Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe /tmp/webmo-5066/117596/Gau-5896.inp -scrdir=/tmp/webmo-5066/117596/ Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5897. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 14-Feb-2013 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------- C7H8O anisole ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.41761 B2 1.36693 B3 1.39988 B4 1.39887 B5 1.39271 B6 1.39954 B7 1.40303 B8 1.0857 B9 1.08697 B10 1.0861 B11 1.0871 B12 1.08411 B13 1.09168 B14 1.09835 B15 1.09835 A1 118.19539 A2 124.59346 A3 119.4416 A4 120.96784 A5 119.17443 A6 119.83078 A7 118.44289 A8 120.097 A9 120.41049 A10 120.05434 A11 119.55837 A12 105.95673 A13 111.64333 A14 111.64333 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 -61.17729 D13 61.17729 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.417609 3 6 0 1.204728 0.000000 2.063453 4 6 0 2.449682 0.000000 1.423327 5 6 0 3.618238 0.000000 2.192305 6 6 0 3.560418 0.000000 3.583810 7 6 0 2.311153 0.000000 4.214723 8 6 0 1.140602 0.000000 3.465018 9 1 0 0.163316 0.000000 3.937946 10 1 0 2.248545 0.000000 5.299885 11 1 0 4.473461 0.000000 4.171999 12 1 0 4.580966 0.000000 1.687399 13 1 0 2.521320 0.000000 0.341587 14 1 0 -1.049620 0.000000 -0.300116 15 1 0 0.492183 0.894437 -0.405101 16 1 0 0.492183 -0.894437 -0.405101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417609 0.000000 3 C 2.389395 1.366925 0.000000 4 C 2.833161 2.449689 1.399883 0.000000 5 C 4.230585 3.700243 2.416947 1.398874 0.000000 6 C 5.051759 4.167614 2.803705 2.429284 1.392706 7 C 4.806799 3.628399 2.419119 2.794831 2.408038 8 C 3.647920 2.343684 1.403031 2.425323 2.785405 9 H 3.941331 2.525623 2.144356 3.398644 3.870885 10 H 5.757146 4.486426 3.400595 3.881772 3.396043 11 H 6.116978 5.253429 3.889804 3.413338 2.156523 12 H 4.881861 4.588904 3.397117 2.147581 1.087095 13 H 2.544354 2.741328 2.167542 1.084110 2.151368 14 H 1.091683 2.013027 3.266273 3.900688 5.291603 15 H 1.098348 2.089146 2.720569 2.823999 4.161581 16 H 1.098348 2.089146 2.720569 2.823999 4.161581 6 7 8 9 10 6 C 0.000000 7 C 1.399540 0.000000 8 C 2.422730 1.390053 0.000000 9 H 3.415511 2.165597 1.085702 0.000000 10 H 2.160074 1.086966 2.143426 2.490594 0.000000 11 H 1.086100 2.162730 3.407018 4.316495 2.494469 12 H 2.153578 3.396972 3.872472 4.957882 4.300028 13 H 3.404663 3.878834 3.414997 4.300463 4.965795 14 H 6.028045 5.628371 4.355836 4.408217 6.499069 15 H 5.111311 5.044942 4.024709 4.446372 6.035867 16 H 5.111311 5.044942 4.024709 4.446372 6.035867 11 12 13 14 15 11 H 0.000000 12 H 2.486925 0.000000 13 H 4.299175 2.460355 0.000000 14 H 7.106632 5.971073 3.628140 0.000000 15 H 6.131919 4.679394 2.339864 1.785551 0.000000 16 H 6.131919 4.679394 2.339864 1.785551 1.788874 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C7H6O),X(H2)] Deg. of freedom 28 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.698780 2.209998 0.000000 2 8 0 0.325759 1.857255 0.000000 3 6 0 0.000000 0.529714 0.000000 4 6 0 0.929774 -0.516801 0.000000 5 6 0 0.475754 -1.839947 0.000000 6 6 0 -0.886372 -2.130193 0.000000 7 6 0 -1.808295 -1.077211 0.000000 8 6 0 -1.373438 0.243072 0.000000 9 1 0 -2.074669 1.071941 0.000000 10 1 0 -2.874904 -1.286593 0.000000 11 1 0 -1.228867 -3.160877 0.000000 12 1 0 1.204335 -2.646759 0.000000 13 1 0 1.995316 -0.317017 0.000000 14 1 0 1.728279 3.301282 0.000000 15 1 0 2.213609 1.834097 0.894437 16 1 0 2.213609 1.834097 -0.894437 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0357213 1.5601561 1.2002479 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 0.5484671660D+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 **** 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 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 **** 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 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 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 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 **** 16 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 102 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1976947848 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 102 34 NBsUse= 136 1.00D-06 NBFU= 102 34 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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") 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') 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(RB3LYP) = -346.771316426 A.U. after 14 cycles Convg = 0.5902D-08 -V/T = 2.0096 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17469 -10.24327 -10.23953 -10.18755 -10.18626 Alpha occ. eigenvalues -- -10.18413 -10.18002 -10.17898 -1.06039 -0.84360 Alpha occ. eigenvalues -- -0.75151 -0.73981 -0.69125 -0.60415 -0.58555 Alpha occ. eigenvalues -- -0.53164 -0.48103 -0.47292 -0.46590 -0.44241 Alpha occ. eigenvalues -- -0.41857 -0.40877 -0.37241 -0.36240 -0.35278 Alpha occ. eigenvalues -- -0.32222 -0.31490 -0.24605 -0.21515 Alpha virt. eigenvalues -- 0.00402 0.01799 0.09142 0.10823 0.13253 Alpha virt. eigenvalues -- 0.14874 0.15681 0.16643 0.16895 0.17364 Alpha virt. eigenvalues -- 0.19110 0.20215 0.25698 0.30471 0.30851 Alpha virt. eigenvalues -- 0.34389 0.36204 0.46885 0.50518 0.52364 Alpha virt. eigenvalues -- 0.52416 0.55499 0.55567 0.58107 0.59661 Alpha virt. eigenvalues -- 0.60392 0.60956 0.61830 0.61897 0.62392 Alpha virt. eigenvalues -- 0.64118 0.66933 0.68577 0.74538 0.76023 Alpha virt. eigenvalues -- 0.83654 0.84315 0.84732 0.85267 0.85887 Alpha virt. eigenvalues -- 0.87021 0.91324 0.92227 0.93970 0.94966 Alpha virt. eigenvalues -- 0.96951 1.02787 1.04863 1.04968 1.09978 Alpha virt. eigenvalues -- 1.10849 1.17742 1.20841 1.25603 1.29193 Alpha virt. eigenvalues -- 1.32720 1.36877 1.42596 1.44497 1.45899 Alpha virt. eigenvalues -- 1.46138 1.49601 1.51725 1.52865 1.68785 Alpha virt. eigenvalues -- 1.76690 1.82185 1.83207 1.87668 1.89769 Alpha virt. eigenvalues -- 1.96182 1.96994 1.98113 2.01799 2.07084 Alpha virt. eigenvalues -- 2.08886 2.10339 2.14162 2.15455 2.15732 Alpha virt. eigenvalues -- 2.23530 2.24332 2.27460 2.31375 2.35430 Alpha virt. eigenvalues -- 2.37008 2.51774 2.54602 2.59447 2.62632 Alpha virt. eigenvalues -- 2.66517 2.67283 2.73233 2.74646 2.78763 Alpha virt. eigenvalues -- 2.88889 2.98865 3.17218 3.42688 4.05273 Alpha virt. eigenvalues -- 4.09513 4.12021 4.20317 4.30699 4.34484 Alpha virt. eigenvalues -- 4.44013 4.74296 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17469 -10.24327 -10.23953 -10.18755 -10.18626 1 1 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0.00025 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00081 106 8 C 1S -0.00022 0.00000 -0.00007 0.00000 0.00000 107 2S 0.00280 -0.00035 0.00076 0.00000 0.00000 108 2PX 0.00119 -0.00006 0.00064 0.00000 0.00000 109 2PY 0.00060 -0.00081 0.00184 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00017 0.00213 111 3S 0.00331 -0.00043 0.00017 0.00000 0.00000 112 3PX 0.00055 -0.00002 0.00011 0.00000 0.00000 113 3PY 0.00028 -0.00058 0.00008 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00009 0.00153 115 4XX -0.00007 0.00001 0.00000 0.00000 0.00000 116 4YY 0.00011 -0.00005 -0.00012 0.00000 0.00000 117 4ZZ -0.00005 0.00002 -0.00001 0.00000 0.00000 118 4XY -0.00013 -0.00002 -0.00010 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 120 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 121 9 H 1S 0.00009 0.00000 0.00002 0.00000 0.00000 122 2S 0.00042 0.00008 0.00011 0.00000 0.00000 123 10 H 1S -0.00129 -0.00073 0.00065 0.00000 0.00000 124 2S -0.00318 -0.00079 0.00014 0.00000 0.00000 125 11 H 1S 0.00012 0.00000 0.00000 0.00000 0.00000 126 2S 0.00099 0.00008 -0.00010 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 8 C 1S 2.05255 107 2S -0.01359 0.32567 108 2PX 0.00000 0.00000 0.41033 109 2PY 0.00000 0.00000 0.00000 0.42618 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.34986 111 3S -0.03193 0.21476 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.08008 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.06604 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.13953 115 4XX -0.00144 -0.00106 0.00000 0.00000 0.00000 116 4YY -0.00154 0.00076 0.00000 0.00000 0.00000 117 4ZZ -0.00090 -0.01133 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S -0.00203 0.03167 0.04224 0.05738 0.00000 122 2S -0.00109 0.01029 0.02822 0.03515 0.00000 123 10 H 1S 0.00000 -0.00021 -0.00035 -0.00038 0.00000 124 2S 0.00025 -0.00343 -0.00511 -0.00482 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00014 0.00000 0.00050 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00001 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00011 0.00048 -0.00001 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00001 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00001 111 112 113 114 115 111 3S 0.26149 112 3PX 0.00000 0.05713 113 3PY 0.00000 0.00000 0.04410 114 3PZ 0.00000 0.00000 0.00000 0.17370 115 4XX -0.00022 0.00000 0.00000 0.00000 0.00109 116 4YY 0.00082 0.00000 0.00000 0.00000 -0.00017 117 4ZZ -0.00741 0.00000 0.00000 0.00000 0.00005 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.04249 0.01953 0.02098 0.00000 0.00003 122 2S 0.01989 0.01754 0.01508 0.00000 -0.00002 123 10 H 1S -0.00398 -0.00030 -0.00137 0.00000 0.00005 124 2S -0.01320 -0.00350 -0.00559 0.00000 0.00067 125 11 H 1S 0.00010 -0.00001 0.00024 0.00000 0.00000 126 2S 0.00126 -0.00008 0.00248 0.00000 0.00000 127 12 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 128 2S 0.00021 0.00022 0.00031 0.00000 0.00000 129 13 H 1S 0.00008 0.00022 -0.00002 0.00000 0.00000 130 2S 0.00108 0.00292 -0.00019 0.00000 -0.00001 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S -0.00004 -0.00011 0.00004 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00012 0.00008 -0.00008 0.00017 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S -0.00012 0.00008 -0.00008 0.00017 0.00000 116 117 118 119 120 116 4YY 0.00111 117 4ZZ 0.00001 0.00092 118 4XY 0.00000 0.00000 0.00148 119 4XZ 0.00000 0.00000 0.00000 0.00049 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00045 121 9 H 1S 0.00186 -0.00071 0.00426 0.00000 0.00000 122 2S 0.00225 -0.00067 0.00095 0.00000 0.00000 123 10 H 1S -0.00003 0.00000 0.00010 0.00000 0.00000 124 2S -0.00057 0.00009 0.00035 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S -0.00002 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 9 H 1S 0.21574 122 2S 0.11040 0.15773 123 10 H 1S -0.00001 -0.00089 0.21761 124 2S -0.00090 -0.00470 0.11320 0.15575 125 11 H 1S 0.00000 0.00000 -0.00001 -0.00081 0.21716 126 2S 0.00000 -0.00015 -0.00081 -0.00393 0.11407 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 128 2S 0.00000 0.00002 0.00000 -0.00020 -0.00084 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 -0.00016 0.00000 0.00001 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00003 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00003 0.00000 0.00000 0.00000 126 127 128 129 130 126 2S 0.15818 127 12 H 1S -0.00081 0.21763 128 2S -0.00392 0.11333 0.15562 129 13 H 1S 0.00000 -0.00002 -0.00093 0.21740 130 2S -0.00017 -0.00086 -0.00407 0.11207 0.15812 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 132 2S 0.00000 0.00000 0.00000 0.00002 -0.00010 133 15 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00037 134 2S 0.00000 0.00000 0.00000 -0.00021 0.00163 135 16 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00037 136 2S 0.00000 0.00000 0.00000 -0.00021 0.00163 131 132 133 134 135 131 14 H 1S 0.21585 132 2S 0.10132 0.12126 133 15 H 1S -0.00047 -0.00641 0.21646 134 2S -0.00695 -0.01822 0.11121 0.16345 135 16 H 1S -0.00047 -0.00641 -0.00054 -0.00902 0.21646 136 2S -0.00695 -0.01822 -0.00902 -0.03154 0.11121 136 136 2S 0.16345 Gross orbital populations: 1 1 1 C 1S 1.99180 2 2S 0.68795 3 2PX 0.58167 4 2PY 0.74352 5 2PZ 0.74897 6 3S 0.57859 7 3PX 0.15887 8 3PY 0.33879 9 3PZ 0.33111 10 4XX 0.00716 11 4YY 0.00930 12 4ZZ 0.00494 13 4XY 0.00946 14 4XZ 0.01829 15 4YZ 0.00369 16 2 O 1S 1.99216 17 2S 0.89013 18 2PX 0.90448 19 2PY 0.90739 20 2PZ 1.11731 21 3S 1.02451 22 3PX 0.47126 23 3PY 0.50224 24 3PZ 0.68675 25 4XX 0.00561 26 4YY 0.00639 27 4ZZ -0.01550 28 4XY 0.00557 29 4XZ 0.00353 30 4YZ 0.00479 31 3 C 1S 1.99203 32 2S 0.71894 33 2PX 0.78882 34 2PY 0.64601 35 2PZ 0.58915 36 3S 0.39007 37 3PX 0.07025 38 3PY 0.02995 39 3PZ 0.37083 40 4XX 0.00245 41 4YY 0.01144 42 4ZZ -0.02601 43 4XY 0.01976 44 4XZ 0.00704 45 4YZ 0.01534 46 4 C 1S 1.99183 47 2S 0.70279 48 2PX 0.74375 49 2PY 0.75244 50 2PZ 0.60253 51 3S 0.50232 52 3PX 0.20207 53 3PY 0.21464 54 3PZ 0.47428 55 4XX 0.01308 56 4YY 0.00133 57 4ZZ -0.02448 58 4XY 0.01154 59 4XZ 0.00211 60 4YZ 0.00573 61 5 C 1S 1.99189 62 2S 0.71137 63 2PX 0.76078 64 2PY 0.75001 65 2PZ 0.56041 66 3S 0.52004 67 3PX 0.19395 68 3PY 0.21474 69 3PZ 0.42366 70 4XX 0.00480 71 4YY 0.00604 72 4ZZ -0.02468 73 4XY 0.01472 74 4XZ 0.00478 75 4YZ 0.00425 76 6 C 1S 1.99185 77 2S 0.70696 78 2PX 0.75493 79 2PY 0.74702 80 2PZ 0.58305 81 3S 0.50735 82 3PX 0.17678 83 3PY 0.21313 84 3PZ 0.44333 85 4XX 0.00093 86 4YY 0.01274 87 4ZZ -0.02432 88 4XY 0.01207 89 4XZ 0.00549 90 4YZ 0.00237 91 7 C 1S 1.99189 92 2S 0.71141 93 2PX 0.75235 94 2PY 0.76134 95 2PZ 0.55898 96 3S 0.52081 97 3PX 0.22931 98 3PY 0.17267 99 3PZ 0.42431 100 4XX 0.01387 101 4YY 0.00080 102 4ZZ -0.02466 103 4XY 0.01095 104 4XZ 0.00208 105 4YZ 0.00692 106 8 C 1S 1.99186 107 2S 0.70678 108 2PX 0.74088 109 2PY 0.76268 110 2PZ 0.59149 111 3S 0.51956 112 3PX 0.21148 113 3PY 0.19045 114 3PZ 0.44758 115 4XX 0.00439 116 4YY 0.00814 117 4ZZ -0.02436 118 4XY 0.01274 119 4XZ 0.00406 120 4YZ 0.00383 121 9 H 1S 0.53007 122 2S 0.33378 123 10 H 1S 0.53374 124 2S 0.33709 125 11 H 1S 0.53342 126 2S 0.34216 127 12 H 1S 0.53390 128 2S 0.33801 129 13 H 1S 0.53327 130 2S 0.33755 131 14 H 1S 0.53159 132 2S 0.29975 133 15 H 1S 0.53173 134 2S 0.31724 135 16 H 1S 0.53173 136 2S 0.31724 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.892576 0.249650 -0.042998 -0.006569 0.000286 0.000006 2 O 0.249650 8.200649 0.278352 -0.061644 0.003833 0.000191 3 C -0.042998 0.278352 4.503956 0.477709 0.001570 -0.039311 4 C -0.006569 -0.061644 0.477709 5.095668 0.503079 -0.037159 5 C 0.000286 0.003833 0.001570 0.503079 4.856422 0.558136 6 C 0.000006 0.000191 -0.039311 -0.037159 0.558136 4.863856 7 C -0.000134 0.003058 -0.012634 -0.040209 -0.026198 0.541785 8 C 0.004215 -0.054265 0.541524 -0.071509 -0.037746 -0.037863 9 H -0.000213 -0.000024 -0.037773 0.007565 -0.000001 0.005042 10 H 0.000003 -0.000060 0.004313 0.000507 0.005010 -0.043868 11 H 0.000000 0.000002 0.000617 0.005066 -0.043164 0.360026 12 H -0.000008 -0.000051 0.003191 -0.039958 0.356617 -0.041634 13 H 0.006246 -0.008004 -0.046966 0.353736 -0.040788 0.004497 14 H 0.386166 -0.033723 0.003221 0.000261 0.000001 0.000000 15 H 0.362429 -0.035671 -0.004349 0.004704 -0.000154 -0.000007 16 H 0.362429 -0.035671 -0.004349 0.004704 -0.000154 -0.000007 7 8 9 10 11 12 1 C -0.000134 0.004215 -0.000213 0.000003 0.000000 -0.000008 2 O 0.003058 -0.054265 -0.000024 -0.000060 0.000002 -0.000051 3 C -0.012634 0.541524 -0.037773 0.004313 0.000617 0.003191 4 C -0.040209 -0.071509 0.007565 0.000507 0.005066 -0.039958 5 C -0.026198 -0.037746 -0.000001 0.005010 -0.043164 0.356617 6 C 0.541785 -0.037863 0.005042 -0.043868 0.360026 -0.041634 7 C 4.848871 0.541692 -0.043552 0.358733 -0.043589 0.004703 8 C 0.541692 4.971482 0.345302 -0.041324 0.004611 0.000777 9 H -0.043552 0.345302 0.594276 -0.006499 -0.000154 0.000015 10 H 0.358733 -0.041324 -0.006499 0.599758 -0.005552 -0.000202 11 H -0.043589 0.004611 -0.000154 -0.005552 0.603475 -0.005585 12 H 0.004703 0.000777 0.000015 -0.000202 -0.005585 0.599909 13 H 0.000498 0.004664 -0.000162 0.000015 -0.000171 -0.005872 14 H 0.000003 -0.000118 -0.000031 0.000000 0.000000 0.000000 15 H 0.000000 0.000046 0.000030 0.000000 0.000000 0.000003 16 H 0.000000 0.000046 0.000030 0.000000 0.000000 0.000003 13 14 15 16 1 C 0.006246 0.386166 0.362429 0.362429 2 O -0.008004 -0.033723 -0.035671 -0.035671 3 C -0.046966 0.003221 -0.004349 -0.004349 4 C 0.353736 0.000261 0.004704 0.004704 5 C -0.040788 0.000001 -0.000154 -0.000154 6 C 0.004497 0.000000 -0.000007 -0.000007 7 C 0.000498 0.000003 0.000000 0.000000 8 C 0.004664 -0.000118 0.000046 0.000046 9 H -0.000162 -0.000031 0.000030 0.000030 10 H 0.000015 0.000000 0.000000 0.000000 11 H -0.000171 0.000000 0.000000 0.000000 12 H -0.005872 0.000000 0.000003 0.000003 13 H 0.599659 -0.000096 0.001785 0.001785 14 H -0.000096 0.539750 -0.032044 -0.032044 15 H 0.001785 -0.032044 0.602321 -0.050125 16 H 0.001785 -0.032044 -0.050125 0.602321 Mulliken atomic charges: 1 1 C -0.214081 2 O -0.506621 3 C 0.373928 4 C -0.195951 5 C -0.136747 6 C -0.133689 7 C -0.133029 8 C -0.171533 9 H 0.136149 10 H 0.129166 11 H 0.124419 12 H 0.128094 13 H 0.129176 14 H 0.168653 15 H 0.151033 16 H 0.151033 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.256637 2 O -0.506621 3 C 0.373928 4 C -0.066775 5 C -0.008652 6 C -0.009270 7 C -0.003862 8 C -0.035384 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 980.9737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3047 Y= 0.1118 Z= 0.0000 Tot= 1.3095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3852 YY= -43.4870 ZZ= -50.0067 XY= 3.1385 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2411 YY= 1.1393 ZZ= -5.3804 XY= 3.1385 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9792 YYY= 6.3282 ZZZ= 0.0000 XYY= 8.0395 XXY= 6.9234 XXZ= 0.0000 XZZ= 3.1824 YZZ= 6.6640 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -456.8933 YYYY= -701.5190 ZZZZ= -56.8952 XXXY= -119.8636 XXXZ= 0.0000 YYYX= -106.2283 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0201 XXZZ= -95.7421 YYZZ= -144.4319 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -44.9650 N-N= 3.451976947848D+02 E-N=-1.496081279703D+03 KE= 3.434761146385D+02 Symmetry A' KE= 3.304675536208D+02 Symmetry A" KE= 1.300856101768D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.174693 29.024097 2 O -10.243272 15.884788 3 O -10.239529 15.884258 4 O -10.187545 15.879590 5 O -10.186255 15.879793 6 O -10.184134 15.880683 7 O -10.180015 15.880120 8 O -10.178977 15.881100 9 O -1.060393 2.519439 10 O -0.843604 1.534267 11 O -0.751510 1.646789 12 O -0.739810 1.627918 13 O -0.691251 1.636504 14 O -0.604154 1.458470 15 O -0.585550 1.594837 16 O -0.531643 1.292754 17 O -0.481026 1.429859 18 O -0.472920 1.430865 19 O -0.465899 1.236941 20 O -0.442409 1.237833 21 O -0.418568 1.292579 22 O -0.408774 1.406336 23 O -0.372408 1.091841 24 O -0.362398 1.503003 25 O -0.352780 1.557993 26 O -0.322223 1.869902 27 O -0.314897 1.519784 28 O -0.246054 1.119898 29 O -0.215153 1.535816 30 V 0.004021 1.349078 31 V 0.017988 1.527725 32 V 0.091416 1.087065 33 V 0.108235 1.065546 34 V 0.132530 1.702187 35 V 0.148744 1.027932 36 V 0.156815 1.002990 37 V 0.166435 1.161237 38 V 0.168946 1.262929 39 V 0.173637 1.650292 40 V 0.191102 1.165657 41 V 0.202147 1.246787 42 V 0.256980 2.291456 43 V 0.304711 1.609101 44 V 0.308515 1.547831 45 V 0.343894 1.723969 46 V 0.362037 1.935456 47 V 0.468848 1.616945 48 V 0.505178 2.266661 49 V 0.523644 1.940668 50 V 0.524163 2.341165 51 V 0.554991 1.798133 52 V 0.555673 1.732862 53 V 0.581074 2.504820 54 V 0.596612 2.267748 55 V 0.603916 2.044162 56 V 0.609563 2.559941 57 V 0.618296 2.004466 58 V 0.618970 2.066026 59 V 0.623924 2.130815 60 V 0.641181 2.321435 61 V 0.669333 2.219312 62 V 0.685774 2.191092 63 V 0.745382 2.321167 64 V 0.760228 2.195381 65 V 0.836542 2.787774 66 V 0.843149 2.780326 67 V 0.847315 2.773722 68 V 0.852667 2.565752 69 V 0.858865 2.547499 70 V 0.870213 2.579019 71 V 0.913239 2.613509 72 V 0.922268 2.552574 73 V 0.939700 2.606372 74 V 0.949662 2.715332 75 V 0.969512 2.347256 76 V 1.027874 2.493667 77 V 1.048629 3.401662 78 V 1.049685 2.432627 79 V 1.099779 2.206185 80 V 1.108488 2.455727 81 V 1.177423 2.392180 82 V 1.208412 2.396249 83 V 1.256031 2.401640 84 V 1.291932 2.457877 85 V 1.327200 2.882270 86 V 1.368772 2.530819 87 V 1.425965 2.598202 88 V 1.444974 2.602117 89 V 1.458986 2.599150 90 V 1.461377 2.571934 91 V 1.496011 2.669792 92 V 1.517253 2.688888 93 V 1.528648 2.681860 94 V 1.687851 2.929069 95 V 1.766897 3.031527 96 V 1.821851 3.160769 97 V 1.832073 3.289893 98 V 1.876678 3.102771 99 V 1.897687 3.145095 100 V 1.961820 3.145953 101 V 1.969938 3.563525 102 V 1.981126 3.496758 103 V 2.017985 3.572131 104 V 2.070838 3.745049 105 V 2.088860 3.854629 106 V 2.103394 3.386018 107 V 2.141624 3.569407 108 V 2.154545 3.367259 109 V 2.157323 3.567827 110 V 2.235298 3.449762 111 V 2.243316 3.674584 112 V 2.274604 3.534132 113 V 2.313753 3.559530 114 V 2.354300 3.849750 115 V 2.370076 3.621655 116 V 2.517743 4.129995 117 V 2.546020 3.822257 118 V 2.594471 4.060808 119 V 2.626320 4.379403 120 V 2.665168 4.478579 121 V 2.672831 3.952376 122 V 2.732327 4.523039 123 V 2.746459 4.499429 124 V 2.787630 4.473505 125 V 2.888893 4.713609 126 V 2.988649 4.804766 127 V 3.172175 5.018646 128 V 3.426885 5.260282 129 V 4.052732 10.426155 130 V 4.095135 10.207963 131 V 4.120212 10.196989 132 V 4.203169 10.260423 133 V 4.306989 10.511609 134 V 4.344840 10.290604 135 V 4.440125 10.577049 136 V 4.742965 10.559321 Total kinetic energy from orbitals= 3.434761146385D+02 *********************************** NBO 5.9 *********************************** 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 ******************************************************************************* (c) Copyright 1996-2012 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All Rights Reserved. Cite this program as: NBO 5.9. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2012); http://www.chem.wisc.edu/~nbo5 /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C7H8O anisole Storage needed: 93108 in NPA, 74663 in NBO ( 33554432 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy --------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99943 -10.12995 2 C 1 s Val( 2s) 1.09820 -0.27787 3 C 1 s Ryd( 3s) 0.00140 1.15180 4 C 1 s Ryd( 4s) 0.00003 4.20958 5 C 1 px Val( 2p) 0.77583 -0.06573 6 C 1 px Ryd( 3p) 0.00302 0.53410 7 C 1 py Val( 2p) 1.20422 -0.10361 8 C 1 py Ryd( 3p) 0.00256 0.77404 9 C 1 pz Val( 2p) 1.22383 -0.09977 10 C 1 pz Ryd( 3p) 0.00024 0.59403 11 C 1 dxy Ryd( 3d) 0.00100 1.96528 12 C 1 dxz Ryd( 3d) 0.00206 2.06929 13 C 1 dyz Ryd( 3d) 0.00062 1.87274 14 C 1 dx2y2 Ryd( 3d) 0.00198 2.23182 15 C 1 dz2 Ryd( 3d) 0.00125 2.09130 16 O 2 s Cor( 1s) 1.99974 -18.96564 17 O 2 s Val( 2s) 1.58947 -0.85648 18 O 2 s Ryd( 3s) 0.00076 2.28675 19 O 2 s Ryd( 4s) 0.00004 3.58047 20 O 2 px Val( 2p) 1.53265 -0.30073 21 O 2 px Ryd( 3p) 0.00131 1.43318 22 O 2 py Val( 2p) 1.54706 -0.30791 23 O 2 py Ryd( 3p) 0.00179 1.25886 24 O 2 pz Val( 2p) 1.84099 -0.29971 25 O 2 pz Ryd( 3p) 0.00222 1.06796 26 O 2 dxy Ryd( 3d) 0.00152 2.23166 27 O 2 dxz Ryd( 3d) 0.00091 1.91099 28 O 2 dyz Ryd( 3d) 0.00134 1.93339 29 O 2 dx2y2 Ryd( 3d) 0.00259 2.55241 30 O 2 dz2 Ryd( 3d) 0.00151 2.16812 31 C 3 s Cor( 1s) 1.99879 -10.10663 32 C 3 s Val( 2s) 0.83310 -0.13141 33 C 3 s Ryd( 3s) 0.00128 1.21947 34 C 3 s Ryd( 4s) 0.00013 3.96444 35 C 3 px Val( 2p) 1.06586 -0.04497 36 C 3 px Ryd( 3p) 0.00474 0.97424 37 C 3 py Val( 2p) 0.78127 -0.00714 38 C 3 py Ryd( 3p) 0.00866 0.97882 39 C 3 pz Val( 2p) 0.98133 -0.10432 40 C 3 pz Ryd( 3p) 0.00059 0.65684 41 C 3 dxy Ryd( 3d) 0.00132 2.48503 42 C 3 dxz Ryd( 3d) 0.00072 1.93306 43 C 3 dyz Ryd( 3d) 0.00177 2.00013 44 C 3 dx2y2 Ryd( 3d) 0.00167 2.50973 45 C 3 dz2 Ryd( 3d) 0.00053 2.35313 46 C 4 s Cor( 1s) 1.99901 -10.03707 47 C 4 s Val( 2s) 0.95846 -0.16489 48 C 4 s Ryd( 3s) 0.00059 1.21391 49 C 4 s Ryd( 4s) 0.00007 4.08843 50 C 4 px Val( 2p) 1.19534 -0.05374 51 C 4 px Ryd( 3p) 0.00387 1.13101 52 C 4 py Val( 2p) 1.07992 -0.04223 53 C 4 py Ryd( 3p) 0.00371 0.82489 54 C 4 pz Val( 2p) 1.07697 -0.10367 55 C 4 pz Ryd( 3p) 0.00084 0.63862 56 C 4 dxy Ryd( 3d) 0.00092 2.40634 57 C 4 dxz Ryd( 3d) 0.00037 1.81190 58 C 4 dyz Ryd( 3d) 0.00049 1.93707 59 C 4 dx2y2 Ryd( 3d) 0.00086 2.39431 60 C 4 dz2 Ryd( 3d) 0.00079 2.26722 61 C 5 s Cor( 1s) 1.99911 -10.04034 62 C 5 s Val( 2s) 0.95789 -0.16166 63 C 5 s Ryd( 3s) 0.00066 1.28411 64 C 5 s Ryd( 4s) 0.00005 3.99934 65 C 5 px Val( 2p) 1.12728 -0.03722 66 C 5 px Ryd( 3p) 0.00506 0.90407 67 C 5 py Val( 2p) 1.12779 -0.03733 68 C 5 py Ryd( 3p) 0.00485 0.93679 69 C 5 pz Val( 2p) 0.98993 -0.09464 70 C 5 pz Ryd( 3p) 0.00056 0.62868 71 C 5 dxy Ryd( 3d) 0.00108 2.37065 72 C 5 dxz Ryd( 3d) 0.00050 1.88964 73 C 5 dyz Ryd( 3d) 0.00045 1.87115 74 C 5 dx2y2 Ryd( 3d) 0.00076 2.39083 75 C 5 dz2 Ryd( 3d) 0.00073 2.25425 76 C 6 s Cor( 1s) 1.99909 -10.03239 77 C 6 s Val( 2s) 0.95877 -0.15856 78 C 6 s Ryd( 3s) 0.00054 1.30494 79 C 6 s Ryd( 4s) 0.00004 3.98097 80 C 6 px Val( 2p) 1.07427 -0.02752 81 C 6 px Ryd( 3p) 0.00453 0.74091 82 C 6 py Val( 2p) 1.18253 -0.04227 83 C 6 py Ryd( 3p) 0.00485 1.09052 84 C 6 pz Val( 2p) 1.03562 -0.09260 85 C 6 pz Ryd( 3p) 0.00091 0.63233 86 C 6 dxy Ryd( 3d) 0.00088 2.38257 87 C 6 dxz Ryd( 3d) 0.00049 1.94151 88 C 6 dyz Ryd( 3d) 0.00035 1.82403 89 C 6 dx2y2 Ryd( 3d) 0.00094 2.37343 90 C 6 dz2 Ryd( 3d) 0.00074 2.25248 91 C 7 s Cor( 1s) 1.99910 -10.03933 92 C 7 s Val( 2s) 0.96045 -0.16150 93 C 7 s Ryd( 3s) 0.00054 1.30204 94 C 7 s Ryd( 4s) 0.00005 3.97864 95 C 7 px Val( 2p) 1.19243 -0.04596 96 C 7 px Ryd( 3p) 0.00517 1.12640 97 C 7 py Val( 2p) 1.06647 -0.02700 98 C 7 py Ryd( 3p) 0.00440 0.71836 99 C 7 pz Val( 2p) 0.98919 -0.09369 100 C 7 pz Ryd( 3p) 0.00050 0.62956 101 C 7 dxy Ryd( 3d) 0.00080 2.38592 102 C 7 dxz Ryd( 3d) 0.00033 1.80810 103 C 7 dyz Ryd( 3d) 0.00064 1.95269 104 C 7 dx2y2 Ryd( 3d) 0.00104 2.37386 105 C 7 dz2 Ryd( 3d) 0.00074 2.25329 106 C 8 s Cor( 1s) 1.99902 -10.03258 107 C 8 s Val( 2s) 0.96163 -0.16147 108 C 8 s Ryd( 3s) 0.00078 1.24074 109 C 8 s Ryd( 4s) 0.00006 4.06871 110 C 8 px Val( 2p) 1.10946 -0.04044 111 C 8 px Ryd( 3p) 0.00446 0.89041 112 C 8 py Val( 2p) 1.15044 -0.03999 113 C 8 py Ryd( 3p) 0.00509 0.99377 114 C 8 pz Val( 2p) 1.03918 -0.09582 115 C 8 pz Ryd( 3p) 0.00079 0.63427 116 C 8 dxy Ryd( 3d) 0.00090 2.38244 117 C 8 dxz Ryd( 3d) 0.00043 1.89002 118 C 8 dyz Ryd( 3d) 0.00045 1.87173 119 C 8 dx2y2 Ryd( 3d) 0.00085 2.39129 120 C 8 dz2 Ryd( 3d) 0.00076 2.27249 121 H 9 s Val( 1s) 0.75344 0.10429 122 H 9 s Ryd( 2s) 0.00129 0.59482 123 H 10 s Val( 1s) 0.76240 0.10112 124 H 10 s Ryd( 2s) 0.00087 0.58358 125 H 11 s Val( 1s) 0.76375 0.10270 126 H 11 s Ryd( 2s) 0.00084 0.58335 127 H 12 s Val( 1s) 0.76361 0.09885 128 H 12 s Ryd( 2s) 0.00090 0.58254 129 H 13 s Val( 1s) 0.76240 0.09147 130 H 13 s Ryd( 2s) 0.00092 0.64486 131 H 14 s Val( 1s) 0.77145 0.07822 132 H 14 s Ryd( 2s) 0.00056 0.60442 133 H 15 s Val( 1s) 0.79637 0.05482 134 H 15 s Ryd( 2s) 0.00194 0.66143 135 H 16 s Val( 1s) 0.79637 0.05482 136 H 16 s Ryd( 2s) 0.00194 0.66143 1 low occupancy (<1.9990e) core orbital found on C 3 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.31566 1.99943 4.30208 0.01415 6.31566 O 2 -0.52391 1.99974 6.51018 0.01399 8.52391 C 3 0.31825 1.99879 3.66155 0.02141 5.68175 C 4 -0.32223 1.99901 4.31070 0.01252 6.32223 C 5 -0.21669 1.99911 4.20290 0.01468 6.21669 C 6 -0.26455 1.99909 4.25120 0.01427 6.26455 C 7 -0.22187 1.99910 4.20855 0.01422 6.22187 C 8 -0.27430 1.99902 4.26071 0.01457 6.27430 H 9 0.24527 0.00000 0.75344 0.00129 0.75473 H 10 0.23673 0.00000 0.76240 0.00087 0.76327 H 11 0.23541 0.00000 0.76375 0.00084 0.76459 H 12 0.23549 0.00000 0.76361 0.00090 0.76451 H 13 0.23668 0.00000 0.76240 0.00092 0.76332 H 14 0.22799 0.00000 0.77145 0.00056 0.77201 H 15 0.20170 0.00000 0.79637 0.00194 0.79830 H 16 0.20170 0.00000 0.79637 0.00194 0.79830 ==================================================================== * Total * 0.00000 15.99330 41.87764 0.12906 58.00000 Natural Population -------------------------------------------------------- Core 15.99330 ( 99.9581% of 16) Valence 41.87764 ( 99.7087% of 42) Natural Minimal Basis 57.87094 ( 99.7775% of 58) Natural Rydberg Basis 0.12906 ( 0.2225% of 58) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.10)2p( 3.20)3p( 0.01)3d( 0.01) O 2 [core]2s( 1.59)2p( 4.92)3p( 0.01)3d( 0.01) C 3 [core]2s( 0.83)2p( 2.83)3p( 0.01)3d( 0.01) C 4 [core]2s( 0.96)2p( 3.35)3p( 0.01) C 5 [core]2s( 0.96)2p( 3.25)3p( 0.01) C 6 [core]2s( 0.96)2p( 3.29)3p( 0.01) C 7 [core]2s( 0.96)2p( 3.25)3p( 0.01) C 8 [core]2s( 0.96)2p( 3.30)3p( 0.01) H 9 1s( 0.75) H 10 1s( 0.76) H 11 1s( 0.76) H 12 1s( 0.76) H 13 1s( 0.76) H 14 1s( 0.77) H 15 1s( 0.80) H 16 1s( 0.80) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 54.82582 3.17418 8 17 0 4 3 3 0.47 2(2) 1.90 54.82582 3.17418 8 17 0 4 3 3 0.47 3(1) 1.80 54.69930 3.30070 8 16 0 5 3 3 0.47 4(2) 1.80 54.69930 3.30070 8 16 0 5 3 3 0.47 5(1) 1.70 55.36521 2.63479 8 17 0 4 2 3 0.45 6(2) 1.70 55.36521 2.63479 8 17 0 4 2 3 0.45 7(1) 1.60 56.60766 1.39234 8 19 0 2 0 3 0.42 8(2) 1.60 56.51952 1.48048 8 19 0 2 0 3 0.47 9(3) 1.60 55.97975 2.02025 8 18 0 3 1 3 0.45 10(4) 1.60 56.60766 1.39234 8 19 0 2 0 3 0.42 11(1) 1.50 56.60766 1.39234 8 19 0 2 0 3 0.42 12(2) 1.50 56.51952 1.48048 8 19 0 2 0 3 0.47 13(3) 1.50 55.97975 2.02025 8 18 0 3 1 3 0.45 14(4) 1.50 56.60766 1.39234 8 19 0 2 0 3 0.42 15(1) 1.60 56.60766 1.39234 8 19 0 2 0 3 0.42 ----------------------------------------------------------------------------- Strongly delocalized structure accepted 1 low occupancy (<1.9990e) core orbital found on C 3 -------------------------------------------------------- Core 15.99331 ( 99.958% of 16) Valence Lewis 40.61435 ( 96.701% of 42) ================== ============================ Total Lewis 56.60766 ( 97.599% of 58) ----------------------------------------------------- Valence non-Lewis 1.30957 ( 2.258% of 58) Rydberg non-Lewis 0.08277 ( 0.143% of 58) ================== ============================ Total non-Lewis 1.39234 ( 2.401% of 58) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids ------------------------------------------------------------------------------- 1. (1.99324) BD ( 1) C 1- O 2 ( 32.00%) 0.5657* C 1 s( 21.05%)p 3.74( 78.71%)d 0.01( 0.23%) 0.0002 0.4577 0.0322 0.0009 -0.8463 -0.0495 -0.2612 0.0172 0.0000 0.0000 0.0237 0.0000 0.0000 0.0341 -0.0247 ( 68.00%) 0.8246* O 2 s( 28.34%)p 2.52( 71.53%)d 0.00( 0.13%) -0.0001 0.5323 0.0082 -0.0011 0.8209 -0.0010 0.2023 0.0210 0.0000 0.0000 -0.0036 0.0000 0.0000 0.0294 -0.0216 2. (1.99096) BD ( 1) C 1- H 14 ( 61.49%) 0.7842* C 1 s( 26.09%)p 2.83( 73.81%)d 0.00( 0.10%) -0.0001 0.5108 0.0061 0.0008 0.0105 -0.0037 0.8589 -0.0148 0.0000 0.0000 -0.0013 0.0000 0.0000 -0.0277 -0.0141 ( 38.51%) 0.6205* H 14 s(100.00%) 1.0000 0.0009 3. (1.99591) BD ( 1) C 1- H 15 ( 60.72%) 0.7792* C 1 s( 26.46%)p 2.78( 73.44%)d 0.00( 0.10%) 0.0001 0.5143 -0.0110 -0.0005 0.3725 0.0079 -0.3097 0.0174 0.7067 0.0002 -0.0095 0.0200 -0.0153 0.0007 0.0160 ( 39.28%) 0.6267* H 15 s(100.00%) 1.0000 0.0049 4. (1.99591) BD ( 1) C 1- H 16 ( 60.72%) 0.7792* C 1 s( 26.46%)p 2.78( 73.44%)d 0.00( 0.10%) 0.0001 0.5143 -0.0110 -0.0005 0.3725 0.0079 -0.3097 0.0174 -0.7067 -0.0002 -0.0095 -0.0200 0.0153 0.0007 0.0160 ( 39.28%) 0.6267* H 16 s(100.00%) 1.0000 0.0049 5. (1.99172) BD ( 1) O 2- C 3 ( 67.47%) 0.8214* O 2 s( 33.12%)p 2.02( 66.74%)d 0.00( 0.14%) 0.0000 -0.5755 -0.0017 0.0011 0.1760 0.0060 0.7977 0.0023 0.0000 0.0000 0.0001 0.0000 0.0000 0.0310 0.0213 ( 32.53%) 0.5703* C 3 s( 24.79%)p 3.03( 75.03%)d 0.01( 0.18%) 0.0002 -0.4974 -0.0218 0.0045 -0.2481 0.0145 -0.8288 -0.0394 0.0000 0.0000 -0.0190 0.0000 0.0000 0.0323 0.0211 6. (1.98084) BD ( 1) C 3- C 4 ( 50.12%) 0.7079* C 3 s( 38.24%)p 1.61( 61.71%)d 0.00( 0.05%) -0.0001 0.6183 -0.0090 0.0009 0.5693 0.0048 -0.5412 0.0049 0.0000 0.0000 -0.0192 0.0000 0.0000 0.0009 -0.0113 ( 49.88%) 0.7063* C 4 s( 34.07%)p 1.93( 65.86%)d 0.00( 0.07%) -0.0001 0.5837 0.0039 -0.0026 -0.5138 0.0105 0.6277 0.0220 0.0000 0.0000 -0.0211 0.0000 0.0000 -0.0029 -0.0170 7. (1.66619) BD ( 2) C 3- C 4 ( 46.23%) 0.6799* 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 -0.0121 0.0000 0.0066 -0.0205 0.0000 0.0000 ( 53.77%) 0.7333* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0103 0.0000 -0.0194 0.0066 0.0000 0.0000 8. (1.97505) BD ( 1) C 3- C 8 ( 50.58%) 0.7112* C 3 s( 36.78%)p 1.72( 63.17%)d 0.00( 0.05%) -0.0003 0.6064 -0.0019 0.0011 -0.7833 0.0049 -0.1305 0.0341 0.0000 0.0000 0.0043 0.0000 0.0000 0.0190 -0.0113 ( 49.42%) 0.7030* C 8 s( 33.96%)p 1.94( 65.97%)d 0.00( 0.07%) 0.0001 0.5827 0.0071 -0.0019 0.7906 0.0086 0.1838 0.0290 0.0000 0.0000 0.0078 0.0000 0.0000 0.0194 -0.0169 9. (1.97607) BD ( 1) C 4- C 5 ( 50.54%) 0.7109* C 4 s( 35.95%)p 1.78( 63.99%)d 0.00( 0.06%) -0.0002 0.5995 0.0114 -0.0001 -0.2478 0.0218 -0.7599 -0.0246 0.0000 0.0000 0.0135 0.0000 0.0000 -0.0125 -0.0160 ( 49.46%) 0.7033* C 5 s( 34.94%)p 1.86( 64.99%)d 0.00( 0.06%) 0.0000 0.5910 0.0094 -0.0003 0.2730 0.0355 0.7577 0.0059 0.0000 0.0000 0.0106 0.0000 0.0000 -0.0166 -0.0159 10. (1.97926) BD ( 1) C 4- H 13 ( 61.88%) 0.7866* C 4 s( 29.90%)p 2.34( 70.03%)d 0.00( 0.07%) -0.0003 0.5467 -0.0118 0.0024 0.8205 -0.0070 0.1639 -0.0134 0.0000 0.0000 0.0087 0.0000 0.0000 0.0199 -0.0159 ( 38.12%) 0.6174* H 13 s(100.00%) 1.0000 0.0013 11. (1.98101) BD ( 1) C 5- C 6 ( 50.20%) 0.7085* C 5 s( 35.72%)p 1.80( 64.22%)d 0.00( 0.06%) 0.0000 0.5976 0.0073 -0.0012 -0.7789 -0.0088 -0.1849 -0.0343 0.0000 0.0000 0.0064 0.0000 0.0000 0.0183 -0.0155 ( 49.80%) 0.7057* C 6 s( 35.13%)p 1.84( 64.81%)d 0.00( 0.06%) -0.0001 0.5926 0.0085 -0.0005 0.7911 0.0240 0.1447 -0.0276 0.0000 0.0000 0.0098 0.0000 0.0000 0.0172 -0.0159 12. (1.69001) BD ( 2) C 5- C 6 ( 48.31%) 0.6950* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0202 0.0052 0.0000 0.0000 ( 51.69%) 0.7190* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0149 0.0000 0.0147 0.0138 0.0000 0.0000 13. (1.98234) BD ( 1) C 5- H 12 ( 61.86%) 0.7865* C 5 s( 29.28%)p 2.41( 70.65%)d 0.00( 0.08%) 0.0003 -0.5409 0.0135 -0.0012 -0.5628 0.0113 0.6241 -0.0105 0.0000 0.0000 0.0225 0.0000 0.0000 0.0019 0.0158 ( 38.14%) 0.6176* H 12 s(100.00%) -1.0000 -0.0013 14. (1.98068) BD ( 1) C 6- C 7 ( 49.85%) 0.7060* C 6 s( 34.87%)p 1.87( 65.07%)d 0.00( 0.06%) 0.0000 0.5904 0.0078 -0.0006 -0.5494 -0.0355 0.5895 -0.0085 0.0000 0.0000 -0.0192 0.0000 0.0000 -0.0044 -0.0159 ( 50.15%) 0.7082* C 7 s( 35.34%)p 1.83( 64.60%)d 0.00( 0.06%) 0.0000 0.5944 0.0073 -0.0009 0.5131 -0.0138 -0.6176 -0.0328 0.0000 0.0000 -0.0193 0.0000 0.0000 -0.0010 -0.0156 15. (1.98282) BD ( 1) C 6- H 11 ( 61.86%) 0.7865* C 6 s( 29.94%)p 2.34( 69.99%)d 0.00( 0.07%) 0.0003 -0.5470 0.0130 -0.0008 0.2643 -0.0041 0.7936 -0.0127 0.0000 0.0000 -0.0132 0.0000 0.0000 0.0177 0.0157 ( 38.14%) 0.6176* H 11 s(100.00%) -1.0000 -0.0013 16. (1.97782) BD ( 1) C 7- C 8 ( 49.76%) 0.7054* C 7 s( 35.23%)p 1.84( 64.70%)d 0.00( 0.06%) 0.0000 0.5935 0.0078 -0.0009 0.2374 -0.0253 0.7677 0.0251 0.0000 0.0000 0.0132 0.0000 0.0000 -0.0148 -0.0160 ( 50.24%) 0.7088* C 8 s( 36.06%)p 1.77( 63.88%)d 0.00( 0.06%) -0.0002 0.6004 0.0111 -0.0002 -0.2671 -0.0356 -0.7524 -0.0046 0.0000 0.0000 0.0087 0.0000 0.0000 -0.0167 -0.0154 17. (1.70566) BD ( 2) C 7- C 8 ( 48.19%) 0.6942* C 7 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 -0.0133 0.0000 0.0151 0.0157 0.0000 0.0000 ( 51.81%) 0.7198* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0117 0.0000 0.0062 -0.0202 0.0000 0.0000 18. (1.98234) BD ( 1) C 7- H 10 ( 61.92%) 0.7869* C 7 s( 29.36%)p 2.40( 70.57%)d 0.00( 0.08%) 0.0003 -0.5417 0.0124 -0.0014 0.8238 -0.0146 0.1636 -0.0025 0.0000 0.0000 -0.0083 0.0000 0.0000 -0.0209 0.0157 ( 38.08%) 0.6171* H 10 s(100.00%) -1.0000 -0.0014 19. (1.97976) BD ( 1) C 8- H 9 ( 62.32%) 0.7894* C 8 s( 29.92%)p 2.34( 70.01%)d 0.00( 0.07%) -0.0003 0.5468 -0.0140 0.0019 -0.5493 0.0049 0.6311 -0.0125 0.0000 0.0000 -0.0207 0.0000 0.0000 -0.0047 -0.0155 ( 37.68%) 0.6139* H 9 s(100.00%) 1.0000 0.0019 20. (1.99943) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99974) CR ( 1) O 2 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99879) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99901) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99911) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99909) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99910) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99903) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.96377) LP ( 1) O 2 s( 38.50%)p 1.60( 61.43%)d 0.00( 0.08%) -0.0002 0.6204 -0.0051 0.0012 -0.5414 0.0027 0.5667 -0.0041 0.0000 0.0000 0.0256 0.0000 0.0000 0.0017 0.0109 29. (1.84297) LP ( 2) O 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0014 0.0000 0.0207 -0.0254 0.0000 0.0000 30. (0.00220) RY*( 1) C 1 s( 21.29%)p 2.58( 54.96%)d 1.12( 23.74%) 0.0000 -0.0070 0.4591 -0.0457 0.0529 -0.6483 -0.0181 -0.3553 0.0000 0.0000 0.3976 0.0000 0.0000 -0.2667 -0.0906 31. (0.00160) RY*( 2) C 1 s( 1.11%)p86.08( 95.53%)d 3.03( 3.36%) 0.0000 0.0239 0.0266 0.0991 -0.0299 0.5520 -0.0318 -0.8054 0.0000 0.0000 0.0381 0.0000 0.0000 -0.1763 -0.0327 32. (0.00133) RY*( 3) C 1 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0252 -0.0221 0.0000 0.9908 0.1312 0.0000 0.0000 33. (0.00033) RY*( 4) C 1 s( 7.81%)p 2.28( 17.79%)d 9.53( 74.41%) 0.0000 -0.0011 0.2689 0.0760 0.0213 -0.2629 0.0115 -0.3289 0.0000 0.0000 -0.6005 0.0000 0.0000 0.6169 0.0542 34. (0.00025) RY*( 5) C 1 s( 0.00%)p 1.00( 97.28%)d 0.03( 2.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0050 0.9863 0.0000 0.0430 -0.1592 0.0000 0.0000 35. (0.00004) RY*( 6) C 1 s( 15.65%)p 0.18( 2.81%)d 5.21( 81.54%) 36. (0.00000) RY*( 7) C 1 s( 57.95%)p 0.47( 27.49%)d 0.25( 14.57%) 37. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 2.73%)d35.60( 97.27%) 38. (0.00000) RY*( 9) C 1 s( 95.64%)p 0.02( 1.67%)d 0.03( 2.69%) 39. (0.00000) RY*(10) C 1 s( 0.48%)p 0.46( 0.22%)d99.99( 99.30%) 40. (0.00267) RY*( 1) O 2 s( 18.86%)p 3.86( 72.88%)d 0.44( 8.26%) 0.0000 -0.0120 0.4332 0.0289 -0.0133 -0.5959 0.0007 0.6112 0.0000 0.0000 0.2748 0.0000 0.0000 -0.0201 -0.0819 41. (0.00227) RY*( 2) O 2 s( 0.00%)p 1.00( 97.53%)d 0.03( 2.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0038 0.9876 0.0000 0.0909 -0.1281 0.0000 0.0000 42. (0.00054) RY*( 3) O 2 s( 7.60%)p10.24( 77.86%)d 1.91( 14.53%) 0.0000 -0.0042 0.2757 0.0012 -0.0004 0.7380 0.0063 0.4837 0.0000 0.0000 0.0503 0.0000 0.0000 -0.3758 -0.0393 43. (0.00021) RY*( 4) O 2 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0050 0.0347 0.0000 0.6691 0.7423 0.0000 0.0000 44. (0.00014) RY*( 5) O 2 s( 56.63%)p 0.58( 32.69%)d 0.19( 10.67%) 0.0000 0.0044 0.7521 -0.0264 0.0152 -0.0539 0.0119 -0.5689 0.0000 0.0000 -0.0184 0.0000 0.0000 -0.3016 0.1240 45. (0.00007) RY*( 6) O 2 s( 31.87%)p 0.20( 6.22%)d 1.94( 61.91%) 46. (0.00002) RY*( 7) O 2 s( 82.69%)p 0.03( 2.10%)d 0.18( 15.21%) 47. (0.00001) RY*( 8) O 2 s( 0.00%)p 1.00( 2.45%)d39.77( 97.55%) 48. (0.00001) RY*( 9) O 2 s( 1.46%)p 4.40( 6.41%)d63.13( 92.13%) 49. (0.00002) RY*(10) O 2 s( 0.92%)p 2.33( 2.14%)d99.99( 96.94%) 50. (0.00708) RY*( 1) C 3 s( 0.94%)p99.99( 97.22%)d 1.97( 1.84%) 0.0000 -0.0392 0.0650 0.0600 0.0141 -0.3912 -0.0267 0.9046 0.0000 0.0000 0.0129 0.0000 0.0000 0.1345 0.0126 51. (0.00456) RY*( 2) C 3 s( 0.03%)p99.99( 88.09%)d99.99( 11.89%) 0.0000 0.0110 0.0119 0.0033 -0.0172 -0.8784 -0.0130 -0.3298 0.0000 0.0000 -0.0943 0.0000 0.0000 -0.3296 -0.0365 52. (0.00190) RY*( 3) C 3 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0200 0.0448 0.0000 0.1353 0.9896 0.0000 0.0000 53. (0.00159) RY*( 4) C 3 s( 54.98%)p 0.01( 0.66%)d 0.81( 44.36%) 0.0000 -0.0025 0.7398 0.0494 0.0032 -0.0203 -0.0341 -0.0708 0.0000 0.0000 0.6591 0.0000 0.0000 -0.0248 -0.0931 54. (0.00077) RY*( 5) C 3 s( 0.00%)p 1.00( 0.93%)d99.99( 99.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0082 0.0961 0.0000 0.9856 -0.1389 0.0000 0.0000 55. (0.00041) RY*( 6) C 3 s( 0.00%)p 1.00( 98.87%)d 0.01( 1.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0121 0.9943 0.0000 -0.1013 -0.0315 0.0000 0.0000 56. (0.00027) RY*( 7) C 3 s( 18.57%)p 0.53( 9.90%)d 3.85( 71.53%) 0.0000 -0.0169 0.4083 -0.1367 -0.0172 0.2454 -0.0213 0.1951 0.0000 0.0000 -0.4710 0.0000 0.0000 -0.6805 -0.1745 57. (0.00018) RY*( 8) C 3 s( 31.01%)p 0.12( 3.62%)d 2.11( 65.37%) 0.0000 0.0083 0.4971 -0.2508 0.0049 -0.1131 0.0219 -0.1513 0.0000 0.0000 -0.5258 0.0000 0.0000 0.6108 0.0644 58. (0.00009) RY*( 9) C 3 s( 90.49%)p 0.01( 0.51%)d 0.10( 9.00%) 59. (0.00001) RY*(10) C 3 s( 4.18%)p 0.02( 0.10%)d22.89( 95.72%) 60. (0.00365) RY*( 1) C 4 s( 0.19%)p99.99( 92.67%)d37.53( 7.14%) 0.0000 0.0127 0.0310 0.0279 -0.0236 -0.9592 -0.0069 -0.0781 0.0000 0.0000 0.1586 0.0000 0.0000 0.2129 -0.0298 61. (0.00252) RY*( 2) C 4 s( 0.04%)p99.99( 99.44%)d14.71( 0.52%) 0.0000 -0.0106 -0.0025 0.0154 -0.0147 0.0781 0.0293 -0.9936 0.0000 0.0000 -0.0642 0.0000 0.0000 0.0326 -0.0075 62. (0.00072) RY*( 3) C 4 s( 0.00%)p 1.00( 74.32%)d 0.35( 25.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0106 0.8620 0.0000 -0.0783 -0.5006 0.0000 0.0000 63. (0.00054) RY*( 4) C 4 s( 0.00%)p 1.00( 21.20%)d 3.72( 78.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0065 0.4604 0.0000 -0.2919 0.8383 0.0000 0.0000 64. (0.00032) RY*( 5) C 4 s( 89.27%)p 0.00( 0.09%)d 0.12( 10.65%) 0.0000 -0.0040 0.9320 0.1553 0.0170 -0.0084 0.0140 -0.0172 0.0000 0.0000 0.1183 0.0000 0.0000 -0.2958 -0.0705 65. (0.00009) RY*( 6) C 4 s( 6.38%)p 0.12( 0.78%)d14.55( 92.84%) 66. (0.00004) RY*( 7) C 4 s( 97.77%)p 0.00( 0.07%)d 0.02( 2.16%) 67. (0.00004) RY*( 8) C 4 s( 3.56%)p 1.96( 6.99%)d25.09( 89.45%) 68. (0.00002) RY*( 9) C 4 s( 0.00%)p 1.00( 4.52%)d21.15( 95.48%) 69. (0.00001) RY*(10) C 4 s( 2.87%)p 0.03( 0.08%)d33.80( 97.04%) 70. (0.00490) RY*( 1) C 5 s( 0.50%)p99.99( 92.91%)d13.23( 6.59%) 0.0000 0.0129 0.0672 0.0174 -0.0195 -0.6931 0.0258 0.6691 0.0000 0.0000 -0.2541 0.0000 0.0000 -0.0282 -0.0238 71. (0.00297) RY*( 2) C 5 s( 0.25%)p99.99( 99.27%)d 1.91( 0.48%) 0.0000 0.0009 0.0500 0.0009 -0.0302 0.6992 -0.0271 0.7087 0.0000 0.0000 -0.0338 0.0000 0.0000 0.0596 -0.0087 72. (0.00077) RY*( 3) C 5 s( 0.00%)p 1.00( 1.77%)d55.40( 98.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0130 0.1325 0.0000 0.7291 0.6713 0.0000 0.0000 73. (0.00038) RY*( 4) C 5 s( 0.00%)p 1.00( 87.31%)d 0.15( 12.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0051 -0.9344 0.0000 0.3179 -0.1608 0.0000 0.0000 74. (0.00029) RY*( 5) C 5 s( 94.51%)p 0.00( 0.26%)d 0.06( 5.23%) 0.0000 -0.0050 0.9667 0.1026 0.0123 -0.0071 -0.0185 -0.0449 0.0000 0.0000 0.1812 0.0000 0.0000 -0.1076 -0.0889 75. (0.00013) RY*( 6) C 5 s( 1.55%)p 0.35( 0.55%)d63.06( 97.90%) 0.0000 -0.0022 0.1236 -0.0154 0.0216 -0.0409 0.0167 -0.0551 0.0000 0.0000 -0.1063 0.0000 0.0000 0.9825 -0.0487 76. (0.00004) RY*( 7) C 5 s( 96.93%)p 0.00( 0.11%)d 0.03( 2.96%) 77. (0.00001) RY*( 8) C 5 s( 2.94%)p 2.38( 7.01%)d30.59( 90.05%) 78. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 10.96%)d 8.12( 89.04%) 79. (0.00001) RY*(10) C 5 s( 3.38%)p 0.01( 0.03%)d28.58( 96.59%) 80. (0.00455) RY*( 1) C 6 s( 0.34%)p99.99( 92.65%)d20.88( 7.02%) 0.0000 0.0130 0.0545 0.0149 0.0086 0.3146 0.0293 0.9092 0.0000 0.0000 0.1590 0.0000 0.0000 -0.2103 -0.0260 81. (0.00267) RY*( 2) C 6 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 0.0000 -0.0004 0.0045 0.0018 -0.0404 0.9424 0.0126 -0.3251 0.0000 0.0000 -0.0556 0.0000 0.0000 -0.0363 -0.0006 82. (0.00063) RY*( 3) C 6 s( 0.00%)p 1.00( 86.80%)d 0.15( 13.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0067 0.9317 0.0000 0.3080 0.1927 0.0000 0.0000 83. (0.00057) RY*( 4) C 6 s( 0.00%)p 1.00( 4.89%)d19.45( 95.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0114 -0.2209 0.0000 0.9014 -0.3724 0.0000 0.0000 84. (0.00020) RY*( 5) C 6 s( 93.52%)p 0.00( 0.05%)d 0.07( 6.43%) 0.0000 -0.0055 0.9615 0.1036 -0.0092 -0.0013 -0.0195 -0.0033 0.0000 0.0000 -0.0553 0.0000 0.0000 0.2110 -0.1295 85. (0.00013) RY*( 6) C 6 s( 0.61%)p 0.83( 0.51%)d99.99( 98.88%) 0.0000 -0.0007 0.0783 0.0030 0.0264 -0.0616 -0.0104 0.0216 0.0000 0.0000 -0.8046 0.0000 0.0000 -0.5838 -0.0239 86. (0.00004) RY*( 7) C 6 s( 95.09%)p 0.00( 0.04%)d 0.05( 4.87%) 87. (0.00000) RY*( 8) C 6 s( 0.00%)p 1.00( 8.35%)d10.98( 91.65%) 88. (0.00001) RY*( 9) C 6 s( 3.92%)p 1.86( 7.29%)d22.67( 88.80%) 89. (0.00001) RY*(10) C 6 s( 6.59%)p 0.01( 0.04%)d14.16( 93.36%) 90. (0.00473) RY*( 1) C 7 s( 0.50%)p99.99( 92.60%)d13.75( 6.90%) 0.0000 0.0137 0.0670 0.0183 0.0314 0.9481 0.0074 0.1616 0.0000 0.0000 0.0981 0.0000 0.0000 0.2422 -0.0262 91. (0.00281) RY*( 2) C 7 s( 0.04%)p99.99( 99.52%)d11.19( 0.44%) 0.0000 0.0003 0.0194 -0.0034 0.0081 -0.1722 -0.0392 0.9818 0.0000 0.0000 -0.0551 0.0000 0.0000 0.0354 -0.0087 92. (0.00077) RY*( 3) C 7 s( 0.00%)p 1.00( 0.84%)d99.99( 99.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0135 -0.0906 0.0000 -0.1983 0.9759 0.0000 0.0000 93. (0.00033) RY*( 4) C 7 s( 0.00%)p 1.00( 87.24%)d 0.15( 12.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0052 0.9340 0.0000 0.3230 0.1524 0.0000 0.0000 94. (0.00023) RY*( 5) C 7 s( 94.63%)p 0.00( 0.09%)d 0.06( 5.27%) 0.0000 -0.0042 0.9614 0.1481 -0.0208 -0.0103 -0.0035 -0.0194 0.0000 0.0000 -0.0935 0.0000 0.0000 -0.1922 -0.0842 95. (0.00013) RY*( 6) C 7 s( 0.18%)p 2.64( 0.47%)d99.99( 99.36%) 0.0000 0.0007 -0.0195 0.0372 -0.0048 0.0112 0.0271 -0.0615 0.0000 0.0000 -0.9230 0.0000 0.0000 0.3757 0.0220 96. (0.00004) RY*( 7) C 7 s( 99.36%)p 0.00( 0.01%)d 0.01( 0.63%) 97. (0.00001) RY*( 8) C 7 s( 1.21%)p 0.05( 0.06%)d81.66( 98.73%) 98. (0.00001) RY*( 9) C 7 s( 4.15%)p 1.77( 7.37%)d21.30( 88.48%) 99. (0.00000) RY*(10) C 7 s( 0.00%)p 1.00( 11.96%)d 7.36( 88.04%) 100. (0.00472) RY*( 1) C 8 s( 0.27%)p99.99( 94.71%)d18.66( 5.02%) 0.0000 0.0104 0.0447 0.0243 0.0269 0.3710 -0.0135 -0.8992 0.0000 0.0000 -0.2173 0.0000 0.0000 -0.0491 -0.0244 101. (0.00310) RY*( 2) C 8 s( 0.08%)p99.99( 98.38%)d19.74( 1.54%) 0.0000 0.0089 0.0265 -0.0002 -0.0218 0.9068 -0.0288 0.4004 0.0000 0.0000 -0.0812 0.0000 0.0000 -0.0932 -0.0109 102. (0.00062) RY*( 3) C 8 s( 0.00%)p 1.00( 79.38%)d 0.26( 20.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 0.8909 0.0000 0.4234 0.1642 0.0000 0.0000 103. (0.00053) RY*( 4) C 8 s( 0.00%)p 1.00( 16.94%)d 4.90( 83.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0054 -0.4115 0.0000 0.5998 0.6862 0.0000 0.0000 104. (0.00039) RY*( 5) C 8 s( 97.18%)p 0.00( 0.12%)d 0.03( 2.70%) 0.0000 -0.0044 0.9783 0.1210 -0.0109 -0.0248 0.0196 0.0088 0.0000 0.0000 0.1500 0.0000 0.0000 -0.0557 -0.0378 105. (0.00012) RY*( 6) C 8 s( 0.24%)p 5.33( 1.28%)d99.99( 98.48%) 0.0000 0.0003 0.0481 0.0093 -0.0244 0.1083 -0.0151 -0.0149 0.0000 0.0000 0.0424 0.0000 0.0000 0.9875 -0.0891 106. (0.00005) RY*( 7) C 8 s( 99.01%)p 0.00( 0.09%)d 0.01( 0.90%) 107. (0.00002) RY*( 8) C 8 s( 0.00%)p 1.00( 3.73%)d25.84( 96.27%) 108. (0.00002) RY*( 9) C 8 s( 2.20%)p 2.49( 5.47%)d42.02( 92.33%) 109. (0.00001) RY*(10) C 8 s( 1.09%)p 0.09( 0.09%)d90.68( 98.82%) 110. (0.00129) RY*( 1) H 9 s(100.00%) -0.0019 1.0000 111. (0.00087) RY*( 1) H 10 s(100.00%) -0.0014 1.0000 112. (0.00084) RY*( 1) H 11 s(100.00%) -0.0013 1.0000 113. (0.00090) RY*( 1) H 12 s(100.00%) -0.0013 1.0000 114. (0.00092) RY*( 1) H 13 s(100.00%) -0.0013 1.0000 115. (0.00056) RY*( 1) H 14 s(100.00%) -0.0009 1.0000 116. (0.00196) RY*( 1) H 15 s(100.00%) -0.0049 1.0000 117. (0.00196) RY*( 1) H 16 s(100.00%) -0.0049 1.0000 118. (0.00809) BD*( 1) C 1- O 2 ( 68.00%) 0.8246* C 1 s( 21.05%)p 3.74( 78.71%)d 0.01( 0.23%) 0.0002 0.4577 0.0322 0.0009 -0.8463 -0.0495 -0.2612 0.0172 0.0000 0.0000 0.0237 0.0000 0.0000 0.0341 -0.0247 ( 32.00%) -0.5657* O 2 s( 28.34%)p 2.52( 71.53%)d 0.00( 0.13%) -0.0001 0.5323 0.0082 -0.0011 0.8209 -0.0010 0.2023 0.0210 0.0000 0.0000 -0.0036 0.0000 0.0000 0.0294 -0.0216 119. (0.00783) BD*( 1) C 1- H 14 ( 38.51%) 0.6205* C 1 s( 26.09%)p 2.83( 73.81%)d 0.00( 0.10%) 0.0001 -0.5108 -0.0061 -0.0008 -0.0105 0.0037 -0.8589 0.0148 0.0000 0.0000 0.0013 0.0000 0.0000 0.0277 0.0141 ( 61.49%) -0.7842* H 14 s(100.00%) -1.0000 -0.0009 120. (0.02033) BD*( 1) C 1- H 15 ( 39.28%) 0.6267* C 1 s( 26.46%)p 2.78( 73.44%)d 0.00( 0.10%) -0.0001 -0.5143 0.0110 0.0005 -0.3725 -0.0079 0.3097 -0.0174 -0.7067 -0.0002 0.0095 -0.0200 0.0153 -0.0007 -0.0160 ( 60.72%) -0.7792* H 15 s(100.00%) -1.0000 -0.0049 121. (0.02033) BD*( 1) C 1- H 16 ( 39.28%) 0.6267* C 1 s( 26.46%)p 2.78( 73.44%)d 0.00( 0.10%) -0.0001 -0.5143 0.0110 0.0005 -0.3725 -0.0079 0.3097 -0.0174 0.7067 0.0002 0.0095 0.0200 -0.0153 -0.0007 -0.0160 ( 60.72%) -0.7792* H 16 s(100.00%) -1.0000 -0.0049 122. (0.02959) BD*( 1) O 2- C 3 ( 32.53%) 0.5703* O 2 s( 33.12%)p 2.02( 66.74%)d 0.00( 0.14%) 0.0000 0.5755 0.0017 -0.0011 -0.1760 -0.0060 -0.7977 -0.0023 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0310 -0.0213 ( 67.47%) -0.8214* C 3 s( 24.79%)p 3.03( 75.03%)d 0.01( 0.18%) -0.0002 0.4974 0.0218 -0.0045 0.2481 -0.0145 0.8288 0.0394 0.0000 0.0000 0.0190 0.0000 0.0000 -0.0323 -0.0211 123. (0.02834) BD*( 1) C 3- C 4 ( 49.88%) 0.7063* C 3 s( 38.24%)p 1.61( 61.71%)d 0.00( 0.05%) 0.0001 -0.6183 0.0090 -0.0009 -0.5693 -0.0048 0.5412 -0.0049 0.0000 0.0000 0.0192 0.0000 0.0000 -0.0009 0.0113 ( 50.12%) -0.7079* C 4 s( 34.07%)p 1.93( 65.86%)d 0.00( 0.07%) 0.0001 -0.5837 -0.0039 0.0026 0.5138 -0.0105 -0.6277 -0.0220 0.0000 0.0000 0.0211 0.0000 0.0000 0.0029 0.0170 124. (0.39253) BD*( 2) C 3- C 4 ( 53.77%) 0.7333* 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 -0.0121 0.0000 0.0066 -0.0205 0.0000 0.0000 ( 46.23%) -0.6799* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0103 0.0000 -0.0194 0.0066 0.0000 0.0000 125. (0.02246) BD*( 1) C 3- C 8 ( 49.42%) 0.7030* C 3 s( 36.78%)p 1.72( 63.17%)d 0.00( 0.05%) 0.0003 -0.6064 0.0019 -0.0011 0.7833 -0.0049 0.1305 -0.0341 0.0000 0.0000 -0.0043 0.0000 0.0000 -0.0190 0.0113 ( 50.58%) -0.7112* C 8 s( 33.96%)p 1.94( 65.97%)d 0.00( 0.07%) -0.0001 -0.5827 -0.0071 0.0019 -0.7906 -0.0086 -0.1838 -0.0290 0.0000 0.0000 -0.0078 0.0000 0.0000 -0.0194 0.0169 126. (0.01473) BD*( 1) C 4- C 5 ( 49.46%) 0.7033* C 4 s( 35.95%)p 1.78( 63.99%)d 0.00( 0.06%) 0.0002 -0.5995 -0.0114 0.0001 0.2478 -0.0218 0.7599 0.0246 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0125 0.0160 ( 50.54%) -0.7109* C 5 s( 34.94%)p 1.86( 64.99%)d 0.00( 0.06%) 0.0000 -0.5910 -0.0094 0.0003 -0.2730 -0.0355 -0.7577 -0.0059 0.0000 0.0000 -0.0106 0.0000 0.0000 0.0166 0.0159 127. (0.01267) BD*( 1) C 4- H 13 ( 38.12%) 0.6174* C 4 s( 29.90%)p 2.34( 70.03%)d 0.00( 0.07%) 0.0003 -0.5467 0.0118 -0.0024 -0.8205 0.0070 -0.1639 0.0134 0.0000 0.0000 -0.0087 0.0000 0.0000 -0.0199 0.0159 ( 61.88%) -0.7866* H 13 s(100.00%) -1.0000 -0.0013 128. (0.01531) BD*( 1) C 5- C 6 ( 49.80%) 0.7057* C 5 s( 35.72%)p 1.80( 64.22%)d 0.00( 0.06%) 0.0000 -0.5976 -0.0073 0.0012 0.7789 0.0088 0.1849 0.0343 0.0000 0.0000 -0.0064 0.0000 0.0000 -0.0183 0.0155 ( 50.20%) -0.7085* C 6 s( 35.13%)p 1.84( 64.81%)d 0.00( 0.06%) 0.0001 -0.5926 -0.0085 0.0005 -0.7911 -0.0240 -0.1447 0.0276 0.0000 0.0000 -0.0098 0.0000 0.0000 -0.0172 0.0159 129. (0.33645) BD*( 2) C 5- C 6 ( 51.69%) 0.7190* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0202 0.0052 0.0000 0.0000 ( 48.31%) -0.6950* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0149 0.0000 0.0147 0.0138 0.0000 0.0000 130. (0.01208) BD*( 1) C 5- H 12 ( 38.14%) 0.6176* C 5 s( 29.28%)p 2.41( 70.65%)d 0.00( 0.08%) -0.0003 0.5409 -0.0135 0.0012 0.5628 -0.0113 -0.6241 0.0105 0.0000 0.0000 -0.0225 0.0000 0.0000 -0.0019 -0.0158 ( 61.86%) -0.7865* H 12 s(100.00%) 1.0000 0.0013 131. (0.01566) BD*( 1) C 6- C 7 ( 50.15%) 0.7082* C 6 s( 34.87%)p 1.87( 65.07%)d 0.00( 0.06%) 0.0000 0.5904 0.0078 -0.0006 -0.5494 -0.0355 0.5895 -0.0085 0.0000 0.0000 -0.0192 0.0000 0.0000 -0.0044 -0.0159 ( 49.85%) -0.7060* C 7 s( 35.34%)p 1.83( 64.60%)d 0.00( 0.06%) 0.0000 0.5944 0.0073 -0.0009 0.5131 -0.0138 -0.6176 -0.0328 0.0000 0.0000 -0.0193 0.0000 0.0000 -0.0010 -0.0156 132. (0.01207) BD*( 1) C 6- H 11 ( 38.14%) 0.6176* C 6 s( 29.94%)p 2.34( 69.99%)d 0.00( 0.07%) -0.0003 0.5470 -0.0130 0.0008 -0.2643 0.0041 -0.7936 0.0127 0.0000 0.0000 0.0132 0.0000 0.0000 -0.0177 -0.0157 ( 61.86%) -0.7865* H 11 s(100.00%) 1.0000 0.0013 133. (0.01355) BD*( 1) C 7- C 8 ( 50.24%) 0.7088* C 7 s( 35.23%)p 1.84( 64.70%)d 0.00( 0.06%) 0.0000 0.5935 0.0078 -0.0009 0.2374 -0.0253 0.7677 0.0251 0.0000 0.0000 0.0132 0.0000 0.0000 -0.0148 -0.0160 ( 49.76%) -0.7054* C 8 s( 36.06%)p 1.77( 63.88%)d 0.00( 0.06%) -0.0002 0.6004 0.0111 -0.0002 -0.2671 -0.0356 -0.7524 -0.0046 0.0000 0.0000 0.0087 0.0000 0.0000 -0.0167 -0.0154 134. (0.32358) BD*( 2) C 7- C 8 ( 51.81%) 0.7198* C 7 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 -0.0133 0.0000 0.0151 0.0157 0.0000 0.0000 ( 48.19%) -0.6942* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0117 0.0000 0.0062 -0.0202 0.0000 0.0000 135. (0.01204) BD*( 1) C 7- H 10 ( 38.08%) 0.6171* C 7 s( 29.36%)p 2.40( 70.57%)d 0.00( 0.08%) -0.0003 0.5417 -0.0124 0.0014 -0.8238 0.0146 -0.1636 0.0025 0.0000 0.0000 0.0083 0.0000 0.0000 0.0209 -0.0157 ( 61.92%) -0.7869* H 10 s(100.00%) 1.0000 0.0014 136. (0.01192) BD*( 1) C 8- H 9 ( 37.68%) 0.6139* C 8 s( 29.92%)p 2.34( 70.01%)d 0.00( 0.07%) 0.0003 -0.5468 0.0140 -0.0019 0.5493 -0.0049 -0.6311 0.0125 0.0000 0.0000 0.0207 0.0000 0.0000 0.0047 0.0155 ( 62.32%) -0.7894* H 9 s(100.00%) -1.0000 -0.0019 NHO DIRECTIONALITY AND BOND BENDING (deviations from line of nuclear centers) [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 =============================================================================== 2. BD ( 1) C 1- H14 90.0 88.5 90.0 89.5 1.1 -- -- -- 3. BD ( 1) C 1- H15 35.5 323.9 34.2 322.4 1.5 -- -- -- 4. BD ( 1) C 1- H16 144.5 323.9 145.8 322.4 1.5 -- -- -- 5. BD ( 1) O 2- C 3 90.0 256.2 90.0 257.3 1.1 90.0 74.9 1.3 6. BD ( 1) C 3- C 4 90.0 311.6 90.0 316.9 5.3 90.0 127.8 3.8 7. BD ( 2) C 3- C 4 90.0 311.6 5.7 287.9 84.8 5.7 161.1 85.0 8. BD ( 1) C 3- C 8 90.0 191.8 90.0 187.1 4.7 90.0 14.9 3.1 9. BD ( 1) C 4- C 5 90.0 251.1 90.0 253.9 2.8 90.0 68.0 3.0 11. BD ( 1) C 5- C 6 90.0 192.0 90.0 195.5 3.5 90.0 8.2 3.8 12. BD ( 2) C 5- C 6 90.0 192.0 5.7 165.5 84.9 5.7 43.4 85.1 14. BD ( 1) C 6- C 7 90.0 131.2 90.0 135.2 4.0 90.0 307.5 3.7 16. BD ( 1) C 7- C 8 90.0 71.8 90.0 75.0 3.2 90.0 248.2 3.5 17. BD ( 2) C 7- C 8 90.0 71.8 5.7 46.1 84.8 5.7 287.1 85.3 19. BD ( 1) C 8- H 9 90.0 130.2 90.0 131.3 1.1 -- -- -- 28. LP ( 1) O 2 -- -- 90.0 133.8 -- -- -- -- 29. LP ( 2) O 2 -- -- 5.7 309.3 -- -- -- -- 124. BD*( 2) C 3- C 4 90.0 311.6 5.7 287.9 84.8 5.7 161.1 85.0 129. BD*( 2) C 5- C 6 90.0 192.0 5.7 165.5 84.9 5.7 43.4 85.1 134. BD*( 2) C 7- C 8 90.0 71.8 5.7 46.1 84.8 5.7 287.1 85.3 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =============================================================================== within unit 1 1. BD ( 1) C 1- O 2 50. RY*( 1) C 3 1.50 1.79 0.046 1. BD ( 1) C 1- O 2 51. RY*( 2) C 3 0.99 2.02 0.040 1. BD ( 1) C 1- O 2 125. BD*( 1) C 3- C 8 2.71 1.38 0.055 2. BD ( 1) C 1- H14 40. RY*( 1) O 2 0.76 1.66 0.032 2. BD ( 1) C 1- H14 122. BD*( 1) O 2- C 3 3.40 0.90 0.050 3. BD ( 1) C 1- H15 41. RY*( 2) O 2 0.67 1.59 0.029 4. BD ( 1) C 1- H16 41. RY*( 2) O 2 0.67 1.59 0.029 5. BD ( 1) O 2- C 3 31. RY*( 2) C 1 1.30 1.70 0.042 5. BD ( 1) O 2- C 3 100. RY*( 1) C 8 0.64 2.11 0.033 5. BD ( 1) O 2- C 3 119. BD*( 1) C 1- H14 0.67 1.34 0.027 5. BD ( 1) O 2- C 3 123. BD*( 1) C 3- C 4 0.70 1.45 0.029 5. BD ( 1) O 2- C 3 126. BD*( 1) C 4- C 5 1.03 1.47 0.035 5. BD ( 1) O 2- C 3 133. BD*( 1) C 7- C 8 1.38 1.48 0.040 6. BD ( 1) C 3- C 4 70. RY*( 1) C 5 0.94 1.97 0.039 6. BD ( 1) C 3- C 4 71. RY*( 2) C 5 1.38 1.41 0.040 6. BD ( 1) C 3- C 4 100. RY*( 1) C 8 0.96 1.93 0.039 6. BD ( 1) C 3- C 4 101. RY*( 2) C 8 0.55 1.48 0.026 6. BD ( 1) C 3- C 4 125. BD*( 1) C 3- C 8 3.69 1.26 0.061 6. BD ( 1) C 3- C 4 126. BD*( 1) C 4- C 5 2.60 1.28 0.052 6. BD ( 1) C 3- C 4 127. BD*( 1) C 4- H13 1.26 1.17 0.034 6. BD ( 1) C 3- C 4 130. BD*( 1) C 5- H12 2.01 1.18 0.044 6. BD ( 1) C 3- C 4 136. BD*( 1) C 8- H 9 1.86 1.18 0.042 7. BD ( 2) C 3- C 4 41. RY*( 2) O 2 0.68 1.31 0.029 7. BD ( 2) C 3- C 4 72. RY*( 3) C 5 0.55 2.18 0.034 7. BD ( 2) C 3- C 4 73. RY*( 4) C 5 1.03 0.99 0.031 7. BD ( 2) C 3- C 4 102. RY*( 3) C 8 1.58 1.13 0.041 7. BD ( 2) C 3- C 4 124. BD*( 2) C 3- C 4 0.52 0.28 0.011 7. BD ( 2) C 3- C 4 129. BD*( 2) C 5- C 6 22.01 0.29 0.072 7. BD ( 2) C 3- C 4 134. BD*( 2) C 7- C 8 16.74 0.29 0.063 8. BD ( 1) C 3- C 8 40. RY*( 1) O 2 0.75 1.82 0.033 8. BD ( 1) C 3- C 8 61. RY*( 2) C 4 0.93 1.51 0.034 8. BD ( 1) C 3- C 8 90. RY*( 1) C 7 0.91 1.97 0.038 8. BD ( 1) C 3- C 8 91. RY*( 2) C 7 1.41 1.39 0.040 8. BD ( 1) C 3- C 8 118. BD*( 1) C 1- O 2 2.91 0.98 0.048 8. BD ( 1) C 3- C 8 123. BD*( 1) C 3- C 4 3.53 1.25 0.059 8. BD ( 1) C 3- C 8 127. BD*( 1) C 4- H13 2.28 1.16 0.046 8. BD ( 1) C 3- C 8 133. BD*( 1) C 7- C 8 2.33 1.28 0.049 8. BD ( 1) C 3- C 8 135. BD*( 1) C 7- H10 2.23 1.17 0.046 8. BD ( 1) C 3- C 8 136. BD*( 1) C 8- H 9 1.08 1.17 0.032 9. BD ( 1) C 4- C 5 51. RY*( 2) C 3 1.96 1.89 0.055 9. BD ( 1) C 4- C 5 80. RY*( 1) C 6 0.68 1.95 0.033 9. BD ( 1) C 4- C 5 81. RY*( 2) C 6 1.38 1.38 0.039 9. BD ( 1) C 4- C 5 122. BD*( 1) O 2- C 3 4.80 1.06 0.064 9. BD ( 1) C 4- C 5 123. BD*( 1) C 3- C 4 2.91 1.25 0.054 9. BD ( 1) C 4- C 5 127. BD*( 1) C 4- H13 1.41 1.16 0.036 9. BD ( 1) C 4- C 5 128. BD*( 1) C 5- C 6 2.57 1.27 0.051 9. BD ( 1) C 4- C 5 130. BD*( 1) C 5- H12 1.01 1.16 0.031 9. BD ( 1) C 4- C 5 132. BD*( 1) C 6- H11 2.27 1.17 0.046 10. BD ( 1) C 4- H13 50. RY*( 1) C 3 0.85 1.50 0.032 10. BD ( 1) C 4- H13 70. RY*( 1) C 5 1.22 1.79 0.042 10. BD ( 1) C 4- H13 123. BD*( 1) C 3- C 4 0.87 1.09 0.028 10. BD ( 1) C 4- H13 125. BD*( 1) C 3- C 8 3.80 1.09 0.057 10. BD ( 1) C 4- H13 126. BD*( 1) C 4- C 5 0.99 1.11 0.030 10. BD ( 1) C 4- H13 128. BD*( 1) C 5- C 6 3.44 1.11 0.055 11. BD ( 1) C 5- C 6 60. RY*( 1) C 4 0.97 1.96 0.039 11. BD ( 1) C 5- C 6 61. RY*( 2) C 4 0.98 1.51 0.034 11. BD ( 1) C 5- C 6 90. RY*( 1) C 7 0.68 1.96 0.033 11. BD ( 1) C 5- C 6 91. RY*( 2) C 7 1.44 1.39 0.040 11. BD ( 1) C 5- C 6 126. BD*( 1) C 4- C 5 2.57 1.27 0.051 11. BD ( 1) C 5- C 6 127. BD*( 1) C 4- H13 2.25 1.16 0.046 11. BD ( 1) C 5- C 6 130. BD*( 1) C 5- H12 1.20 1.16 0.033 11. BD ( 1) C 5- C 6 131. BD*( 1) C 6- C 7 2.44 1.27 0.050 11. BD ( 1) C 5- C 6 132. BD*( 1) C 6- H11 1.22 1.17 0.034 11. BD ( 1) C 5- C 6 135. BD*( 1) C 7- H10 2.33 1.16 0.047 12. BD ( 2) C 5- C 6 62. RY*( 3) C 4 1.56 1.19 0.042 12. BD ( 2) C 5- C 6 93. RY*( 4) C 7 1.07 0.98 0.032 12. BD ( 2) C 5- C 6 124. BD*( 2) C 3- C 4 17.18 0.27 0.062 12. BD ( 2) C 5- C 6 134. BD*( 2) C 7- C 8 21.57 0.28 0.070 13. BD ( 1) C 5- H12 60. RY*( 1) C 4 1.02 1.79 0.038 13. BD ( 1) C 5- H12 80. RY*( 1) C 6 1.07 1.78 0.039 13. BD ( 1) C 5- H12 123. BD*( 1) C 3- C 4 3.81 1.08 0.057 13. BD ( 1) C 5- H12 126. BD*( 1) C 4- C 5 0.76 1.10 0.026 13. BD ( 1) C 5- H12 128. BD*( 1) C 5- C 6 0.80 1.11 0.027 13. BD ( 1) C 5- H12 131. BD*( 1) C 6- C 7 3.51 1.10 0.055 14. BD ( 1) C 6- C 7 70. RY*( 1) C 5 0.61 1.94 0.031 14. BD ( 1) C 6- C 7 71. RY*( 2) C 5 1.54 1.39 0.041 14. BD ( 1) C 6- C 7 101. RY*( 2) C 8 1.95 1.46 0.048 14. BD ( 1) C 6- C 7 128. BD*( 1) C 5- C 6 2.45 1.27 0.050 14. BD ( 1) C 6- C 7 130. BD*( 1) C 5- H12 2.43 1.16 0.047 14. BD ( 1) C 6- C 7 132. BD*( 1) C 6- H11 1.15 1.16 0.033 14. BD ( 1) C 6- C 7 133. BD*( 1) C 7- C 8 2.55 1.27 0.051 14. BD ( 1) C 6- C 7 135. BD*( 1) C 7- H10 1.13 1.16 0.032 14. BD ( 1) C 6- C 7 136. BD*( 1) C 8- H 9 2.42 1.16 0.047 15. BD ( 1) C 6- H11 70. RY*( 1) C 5 1.07 1.78 0.039 15. BD ( 1) C 6- H11 90. RY*( 1) C 7 1.05 1.79 0.039 15. BD ( 1) C 6- H11 126. BD*( 1) C 4- C 5 3.66 1.10 0.057 15. BD ( 1) C 6- H11 128. BD*( 1) C 5- C 6 0.89 1.10 0.028 15. BD ( 1) C 6- H11 131. BD*( 1) C 6- C 7 0.80 1.09 0.026 15. BD ( 1) C 6- H11 133. BD*( 1) C 7- C 8 3.44 1.11 0.055 16. BD ( 1) C 7- C 8 50. RY*( 1) C 3 2.09 1.66 0.053 16. BD ( 1) C 7- C 8 80. RY*( 1) C 6 0.71 1.96 0.033 16. BD ( 1) C 7- C 8 81. RY*( 2) C 6 1.31 1.38 0.038 16. BD ( 1) C 7- C 8 122. BD*( 1) O 2- C 3 3.54 1.06 0.055 16. BD ( 1) C 7- C 8 125. BD*( 1) C 3- C 8 2.42 1.25 0.049 16. BD ( 1) C 7- C 8 131. BD*( 1) C 6- C 7 2.53 1.27 0.051 16. BD ( 1) C 7- C 8 132. BD*( 1) C 6- H11 2.26 1.17 0.046 16. BD ( 1) C 7- C 8 135. BD*( 1) C 7- H10 1.09 1.17 0.032 16. BD ( 1) C 7- C 8 136. BD*( 1) C 8- H 9 1.40 1.17 0.036 17. BD ( 2) C 7- C 8 55. RY*( 6) C 3 0.83 0.91 0.027 17. BD ( 2) C 7- C 8 82. RY*( 3) C 6 0.72 1.01 0.026 17. BD ( 2) C 7- C 8 83. RY*( 4) C 6 0.56 2.13 0.033 17. BD ( 2) C 7- C 8 124. BD*( 2) C 3- C 4 21.75 0.27 0.071 17. BD ( 2) C 7- C 8 129. BD*( 2) C 5- C 6 17.38 0.28 0.063 18. BD ( 1) C 7- H10 80. RY*( 1) C 6 1.04 1.78 0.039 18. BD ( 1) C 7- H10 100. RY*( 1) C 8 0.94 1.74 0.036 18. BD ( 1) C 7- H10 125. BD*( 1) C 3- C 8 3.82 1.08 0.057 18. BD ( 1) C 7- H10 128. BD*( 1) C 5- C 6 3.40 1.11 0.055 18. BD ( 1) C 7- H10 131. BD*( 1) C 6- C 7 0.73 1.10 0.025 18. BD ( 1) C 7- H10 133. BD*( 1) C 7- C 8 0.84 1.11 0.027 19. BD ( 1) C 8- H 9 90. RY*( 1) C 7 1.05 1.79 0.039 19. BD ( 1) C 8- H 9 122. BD*( 1) O 2- C 3 0.94 0.88 0.026 19. BD ( 1) C 8- H 9 123. BD*( 1) C 3- C 4 4.19 1.08 0.060 19. BD ( 1) C 8- H 9 125. BD*( 1) C 3- C 8 0.70 1.08 0.025 19. BD ( 1) C 8- H 9 131. BD*( 1) C 6- C 7 3.57 1.09 0.056 19. BD ( 1) C 8- H 9 133. BD*( 1) C 7- C 8 1.05 1.11 0.031 20. CR ( 1) C 1 118. BD*( 1) C 1- O 2 0.92 10.42 0.087 20. CR ( 1) C 1 122. BD*( 1) O 2- C 3 1.01 10.51 0.092 21. CR ( 1) O 2 30. RY*( 1) C 1 0.99 20.04 0.126 21. CR ( 1) O 2 50. RY*( 1) C 3 1.84 19.94 0.171 21. CR ( 1) O 2 123. BD*( 1) C 3- C 4 0.62 19.53 0.099 22. CR ( 1) C 3 61. RY*( 2) C 4 1.13 10.94 0.099 22. CR ( 1) C 3 101. RY*( 2) C 8 1.67 10.89 0.120 22. CR ( 1) C 3 118. BD*( 1) C 1- O 2 1.00 10.40 0.091 22. CR ( 1) C 3 122. BD*( 1) O 2- C 3 1.27 10.48 0.104 22. CR ( 1) C 3 123. BD*( 1) C 3- C 4 0.74 10.68 0.080 22. CR ( 1) C 3 125. BD*( 1) C 3- C 8 0.85 10.68 0.085 22. CR ( 1) C 3 126. BD*( 1) C 4- C 5 0.60 10.69 0.072 22. CR ( 1) C 3 127. BD*( 1) C 4- H13 0.72 10.58 0.078 22. CR ( 1) C 3 133. BD*( 1) C 7- C 8 0.64 10.71 0.074 22. CR ( 1) C 3 136. BD*( 1) C 8- H 9 0.59 10.59 0.071 23. CR ( 1) C 4 50. RY*( 1) C 3 2.24 11.02 0.141 23. CR ( 1) C 4 71. RY*( 2) C 5 1.85 10.75 0.126 23. CR ( 1) C 4 122. BD*( 1) O 2- C 3 0.98 10.41 0.091 23. CR ( 1) C 4 125. BD*( 1) C 3- C 8 0.92 10.61 0.089 23. CR ( 1) C 4 128. BD*( 1) C 5- C 6 0.76 10.63 0.080 23. CR ( 1) C 4 130. BD*( 1) C 5- H12 0.60 10.52 0.071 24. CR ( 1) C 5 61. RY*( 2) C 4 1.53 10.87 0.115 24. CR ( 1) C 5 81. RY*( 2) C 6 1.64 10.74 0.119 24. CR ( 1) C 5 123. BD*( 1) C 3- C 4 0.80 10.61 0.083 24. CR ( 1) C 5 127. BD*( 1) C 4- H13 0.69 10.52 0.076 24. CR ( 1) C 5 131. BD*( 1) C 6- C 7 0.69 10.63 0.077 24. CR ( 1) C 5 132. BD*( 1) C 6- H11 0.69 10.53 0.076 25. CR ( 1) C 6 71. RY*( 2) C 5 1.52 10.75 0.114 25. CR ( 1) C 6 91. RY*( 2) C 7 1.57 10.74 0.116 25. CR ( 1) C 6 126. BD*( 1) C 4- C 5 0.77 10.62 0.081 25. CR ( 1) C 6 130. BD*( 1) C 5- H12 0.68 10.51 0.076 25. CR ( 1) C 6 133. BD*( 1) C 7- C 8 0.73 10.63 0.079 25. CR ( 1) C 6 135. BD*( 1) C 7- H10 0.67 10.52 0.075 26. CR ( 1) C 7 81. RY*( 2) C 6 1.61 10.74 0.118 26. CR ( 1) C 7 100. RY*( 1) C 8 0.78 11.27 0.084 26. CR ( 1) C 7 101. RY*( 2) C 8 1.00 10.83 0.093 26. CR ( 1) C 7 125. BD*( 1) C 3- C 8 0.76 10.61 0.080 26. CR ( 1) C 7 128. BD*( 1) C 5- C 6 0.67 10.63 0.076 26. CR ( 1) C 7 132. BD*( 1) C 6- H11 0.67 10.53 0.075 26. CR ( 1) C 7 136. BD*( 1) C 8- H 9 0.72 10.52 0.078 27. CR ( 1) C 8 51. RY*( 2) C 3 1.75 11.24 0.125 27. CR ( 1) C 8 91. RY*( 2) C 7 1.76 10.74 0.123 27. CR ( 1) C 8 122. BD*( 1) O 2- C 3 0.65 10.41 0.074 27. CR ( 1) C 8 123. BD*( 1) C 3- C 4 1.08 10.60 0.096 27. CR ( 1) C 8 131. BD*( 1) C 6- C 7 0.77 10.62 0.081 27. CR ( 1) C 8 135. BD*( 1) C 7- H10 0.64 10.52 0.073 28. LP ( 1) O 2 30. RY*( 1) C 1 2.12 1.61 0.053 28. LP ( 1) O 2 50. RY*( 1) C 3 2.65 1.52 0.057 28. LP ( 1) O 2 51. RY*( 2) C 3 0.87 1.75 0.035 28. LP ( 1) O 2 53. RY*( 4) C 3 0.82 2.35 0.039 28. LP ( 1) O 2 119. BD*( 1) C 1- H14 1.85 1.00 0.039 28. LP ( 1) O 2 120. BD*( 1) C 1- H15 1.26 0.97 0.031 28. LP ( 1) O 2 121. BD*( 1) C 1- H16 1.26 0.97 0.031 28. LP ( 1) O 2 123. BD*( 1) C 3- C 4 7.45 1.11 0.081 28. LP ( 1) O 2 125. BD*( 1) C 3- C 8 0.69 1.11 0.025 29. LP ( 2) O 2 32. RY*( 3) C 1 1.29 2.32 0.051 29. LP ( 2) O 2 52. RY*( 3) C 3 1.94 2.30 0.062 29. LP ( 2) O 2 120. BD*( 1) C 1- H15 5.53 0.73 0.059 29. LP ( 2) O 2 121. BD*( 1) C 1- H16 5.53 0.73 0.059 29. LP ( 2) O 2 124. BD*( 2) C 3- C 4 30.48 0.34 0.096 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H8O) 1. BD ( 1) C 1- O 2 1.99324 -0.81309 125(v),50(v),51(v) 2. BD ( 1) C 1- H 14 1.99096 -0.52376 122(v),40(v) 3. BD ( 1) C 1- H 15 1.99591 -0.52645 41(v) 4. BD ( 1) C 1- H 16 1.99591 -0.52645 41(v) 5. BD ( 1) O 2- C 3 1.99172 -0.88370 133(v),31(v),126(v),123(g) 119(v),100(v) 6. BD ( 1) C 3- C 4 1.98084 -0.69597 125(g),126(g),130(v),136(v) 71(v),127(g),100(v),70(v) 101(v) 7. BD ( 2) C 3- C 4 1.66619 -0.24579 129(v),134(v),102(v),73(v) 41(v),72(v) 8. BD ( 1) C 3- C 8 1.97505 -0.68448 123(g),118(v),133(g),127(v) 135(v),91(v),136(g),61(v) 90(v),40(v) 9. BD ( 1) C 4- C 5 1.97607 -0.67934 122(v),123(g),128(g),132(v) 51(v),127(g),81(v),130(g) 80(v) 10. BD ( 1) C 4- H 13 1.97926 -0.51910 125(v),128(v),70(v),126(g) 123(g),50(v) 11. BD ( 1) C 5- C 6 1.98101 -0.68015 126(g),131(g),135(v),127(v) 91(v),132(g),130(g),61(v) 60(v),90(v) 12. BD ( 2) C 5- C 6 1.69001 -0.23549 134(v),124(v),62(v),93(v) 13. BD ( 1) C 5- H 12 1.98234 -0.51113 123(v),131(v),80(v),60(v) 128(g),126(g) 14. BD ( 1) C 6- C 7 1.98068 -0.67498 133(g),128(g),130(v),136(v) 101(v),71(v),132(g),135(g) 70(v) 15. BD ( 1) C 6- H 11 1.98282 -0.50891 126(v),133(v),70(v),90(v) 128(g),131(g) 16. BD ( 1) C 7- C 8 1.97782 -0.68316 122(v),131(g),125(g),132(v) 50(v),136(g),81(v),135(g) 80(v) 17. BD ( 2) C 7- C 8 1.70566 -0.23766 124(v),129(v),55(v),82(v) 83(v) 18. BD ( 1) C 7- H 10 1.98234 -0.51020 125(v),128(v),80(v),100(v) 133(g),131(g) 19. BD ( 1) C 8- H 9 1.97976 -0.50824 123(v),131(v),90(v),133(g) 122(v),125(g) 20. CR ( 1) C 1 1.99943 -10.12982 122(v),118(g) 21. CR ( 1) O 2 1.99974 -18.96625 50(v),30(v),123(v) 22. CR ( 1) C 3 1.99879 -10.10707 101(v),122(g),61(v),118(v) 125(g),123(g),127(v),133(v) 126(v),136(v) 23. CR ( 1) C 4 1.99901 -10.03764 50(v),71(v),122(v),125(v) 128(v),130(v) 24. CR ( 1) C 5 1.99911 -10.04063 81(v),61(v),123(v),131(v) 127(v),132(v) 25. CR ( 1) C 6 1.99909 -10.03278 91(v),71(v),126(v),133(v) 130(v),135(v) 26. CR ( 1) C 7 1.99910 -10.03964 81(v),101(v),100(v),125(v) 136(v),132(v),128(v) 27. CR ( 1) C 8 1.99903 -10.03294 91(v),51(v),123(v),131(v) 122(v),135(v) 28. LP ( 1) O 2 1.96377 -0.53728 123(v),50(v),30(v),119(v) 120(v),121(v),51(v),53(v) 125(v) 29. LP ( 2) O 2 1.84297 -0.30081 124(v),120(v),121(v),52(v) 32(v) 30. RY*( 1) C 1 0.00220 1.06958 31. RY*( 2) C 1 0.00160 0.81163 32. RY*( 3) C 1 0.00133 2.02063 33. RY*( 4) C 1 0.00033 1.76245 34. RY*( 5) C 1 0.00025 0.59200 35. RY*( 6) C 1 0.00004 2.02858 36. RY*( 7) C 1 0.00000 1.12713 37. RY*( 8) C 1 0.00000 1.91731 38. RY*( 9) C 1 0.00000 4.04988 39. RY*(10) C 1 0.00000 2.08168 40. RY*( 1) O 2 0.00267 1.14011 41. RY*( 2) O 2 0.00227 1.06256 42. RY*( 3) O 2 0.00054 1.82436 43. RY*( 4) O 2 0.00021 1.97106 44. RY*( 5) O 2 0.00014 2.18565 45. RY*( 6) O 2 0.00007 2.42173 46. RY*( 7) O 2 0.00002 3.65781 47. RY*( 8) O 2 0.00001 1.87982 48. RY*( 9) O 2 0.00001 2.21953 49. RY*(10) O 2 0.00002 2.05920 50. RY*( 1) C 3 0.00708 0.97803 51. RY*( 2) C 3 0.00456 1.21037 52. RY*( 3) C 3 0.00190 1.99564 53. RY*( 4) C 3 0.00159 1.81434 54. RY*( 5) C 3 0.00077 1.92309 55. RY*( 6) C 3 0.00041 0.67153 56. RY*( 7) C 3 0.00027 2.05495 57. RY*( 8) C 3 0.00018 2.01842 58. RY*( 9) C 3 0.00009 4.03904 59. RY*(10) C 3 0.00001 2.35484 60. RY*( 1) C 4 0.00365 1.27558 61. RY*( 2) C 4 0.00252 0.82991 62. RY*( 3) C 4 0.00072 0.95714 63. RY*( 4) C 4 0.00054 1.65449 64. RY*( 5) C 4 0.00032 1.17522 65. RY*( 6) C 4 0.00009 2.34728 66. RY*( 7) C 4 0.00004 4.20583 67. RY*( 8) C 4 0.00004 2.11750 68. RY*( 9) C 4 0.00002 1.77619 69. RY*(10) C 4 0.00001 2.35755 70. RY*( 1) C 5 0.00490 1.26991 71. RY*( 2) C 5 0.00297 0.71508 72. RY*( 3) C 5 0.00077 1.93484 73. RY*( 4) C 5 0.00038 0.74877 74. RY*( 5) C 5 0.00029 1.14859 75. RY*( 6) C 5 0.00013 2.35696 76. RY*( 7) C 5 0.00004 4.08680 77. RY*( 8) C 5 0.00001 2.23192 78. RY*( 9) C 5 0.00000 1.70641 79. RY*(10) C 5 0.00001 2.31171 80. RY*( 1) C 6 0.00455 1.27365 81. RY*( 2) C 6 0.00267 0.70150 82. RY*( 3) C 6 0.00063 0.76849 83. RY*( 4) C 6 0.00057 1.88804 84. RY*( 5) C 6 0.00020 1.16052 85. RY*( 6) C 6 0.00013 2.37101 86. RY*( 7) C 6 0.00004 4.08114 87. RY*( 8) C 6 0.00000 1.74222 88. RY*( 9) C 6 0.00001 2.17272 89. RY*(10) C 6 0.00001 2.34589 90. RY*( 1) C 7 0.00473 1.28197 91. RY*( 2) C 7 0.00281 0.70924 92. RY*( 3) C 7 0.00077 1.94672 93. RY*( 4) C 7 0.00033 0.74729 94. RY*( 5) C 7 0.00023 1.12409 95. RY*( 6) C 7 0.00013 2.37832 96. RY*( 7) C 7 0.00004 4.18571 97. RY*( 8) C 7 0.00001 2.28353 98. RY*( 9) C 7 0.00001 2.15700 99. RY*(10) C 7 0.00000 1.69684 100. RY*( 1) C 8 0.00472 1.23127 101. RY*( 2) C 8 0.00310 0.78660 102. RY*( 3) C 8 0.00062 0.88529 103. RY*( 4) C 8 0.00053 1.72345 104. RY*( 5) C 8 0.00039 1.11161 105. RY*( 6) C 8 0.00012 2.35693 106. RY*( 7) C 8 0.00005 4.18451 107. RY*( 8) C 8 0.00002 1.78768 108. RY*( 9) C 8 0.00002 2.25062 109. RY*(10) C 8 0.00001 2.29979 110. RY*( 1) H 9 0.00129 0.59375 111. RY*( 1) H 10 0.00087 0.58284 112. RY*( 1) H 11 0.00084 0.58266 113. RY*( 1) H 12 0.00090 0.58181 114. RY*( 1) H 13 0.00092 0.64417 115. RY*( 1) H 14 0.00056 0.60391 116. RY*( 1) H 15 0.00196 0.65864 117. RY*( 1) H 16 0.00196 0.65864 118. BD*( 1) C 1- O 2 0.00809 0.29514 119. BD*( 1) C 1- H 14 0.00783 0.45810 120. BD*( 1) C 1- H 15 0.02033 0.43101 121. BD*( 1) C 1- H 16 0.02033 0.43101 122. BD*( 1) O 2- C 3 0.02959 0.37643 123. BD*( 1) C 3- C 4 0.02834 0.56801 124. BD*( 2) C 3- C 4 0.39253 0.03734 134(v),129(v),55(g),63(g) 102(v),62(g) 125. BD*( 1) C 3- C 8 0.02246 0.56901 126. BD*( 1) C 4- C 5 0.01473 0.58783 127. BD*( 1) C 4- H 13 0.01267 0.47754 128. BD*( 1) C 5- C 6 0.01531 0.59535 129. BD*( 2) C 5- C 6 0.33645 0.04683 134(v),124(v),82(g),73(g) 62(v) 130. BD*( 1) C 5- H 12 0.01208 0.48184 131. BD*( 1) C 6- C 7 0.01566 0.58604 132. BD*( 1) C 6- H 11 0.01207 0.48600 133. BD*( 1) C 7- C 8 0.01355 0.59993 134. BD*( 2) C 7- C 8 0.32358 0.04725 129(v),124(v),93(g),103(g) 102(g) 135. BD*( 1) C 7- H 10 0.01204 0.48389 136. BD*( 1) C 8- H 9 0.01192 0.48485 ------------------------------- Total Lewis 56.60766 ( 97.5994%) Valence non-Lewis 1.30957 ( 2.2579%) Rydberg non-Lewis 0.08277 ( 0.1427%) ------------------------------- Total unit 1 58.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-42\SP\RB3LYP\6-31G(d)\C7H8O1\BESSELMAN\14-Feb-2013\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\ C7H8O anisole\\0,1\C\O,1,1.4176087\C,2,1.366925,1,118.19539\C,3,1.3998 833,2,124.59346,1,0.,0\C,4,1.3988744,3,119.4416,2,180.,0\C,5,1.392706, 4,120.96784,3,0.,0\C,6,1.3995403,5,119.17443,4,0.,0\C,3,1.4030309,4,11 9.83078,5,0.,0\H,8,1.085702,3,118.44289,4,180.,0\H,7,1.0869662,6,120.0 97,5,180.,0\H,6,1.0860999,5,120.41049,4,180.,0\H,5,1.0870952,6,120.054 34,7,180.,0\H,4,1.0841095,5,119.55837,6,180.,0\H,1,1.0916827,2,105.956 73,3,180.,0\H,1,1.0983479,2,111.64333,3,-61.177294,0\H,1,1.0983479,2,1 11.64333,3,61.177294,0\\Version=EM64L-G09RevC.01\State=1-A'\HF=-346.77 13164\RMSD=5.902e-09\Dipole=0.0851157,0.,-0.508119\Quadrupole=-0.13490 79,-4.0001929,4.1351007,0.,1.4886899,0.\PG=CS [SG(C7H6O1),X(H2)]\\@ WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 0 minutes 32.2 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 14 18:41:47 2013.