Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/609258/Gau-26481.inp" -scrdir="/scratch/webmo-5066/609258/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26482. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 11-Mar-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------- C14H13(+1) ---------- Symbolic Z-matrix: Charge = 1 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 7 A9 8 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 C 2 B13 1 A12 3 D11 0 C 14 B14 2 A13 1 D12 0 C 15 B15 14 A14 2 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 14 B18 15 A17 16 D16 0 H 19 B19 14 A18 15 D17 0 H 18 B20 19 A19 14 D18 0 H 17 B21 16 A20 15 D19 0 H 16 B22 15 A21 14 D20 0 H 15 B23 16 A22 17 D21 0 H 1 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 Variables: B1 1.54 B2 1.54 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.54 B14 1.4245 B15 1.4245 B16 1.4245 B17 1.4245 B18 1.4245 B19 1.09 B20 1.09 B21 1.09 B22 1.09 B23 1.09 B24 1.09 B25 1.09 B26 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 120. A17 120. A18 120. A19 120. A20 120. A21 120. A22 120. A23 109.47122 A24 109.47122 A25 109.47122 D1 -180. D2 180. D3 0. D4 0. D5 0. D6 -180. D7 180. D8 180. D9 180. D10 -180. D11 -180. D12 0. D13 -180. D14 0. D15 0. D16 0. D17 -180. D18 -180. D19 180. D20 -180. D21 -180. D22 -180. D23 -60. D24 60. 3 tetrahedral angles replaced. 3 tetrahedral angles replaced. 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 1.540000 3 6 0 1.333679 0.000000 2.310000 4 6 0 1.333679 0.000000 3.734500 5 6 0 2.567332 -0.000000 4.446750 6 6 0 3.800985 -0.000000 3.734500 7 6 0 3.800985 -0.000000 2.310000 8 6 0 2.567332 0.000000 1.597750 9 1 0 2.567332 0.000000 0.507750 10 1 0 4.744953 -0.000000 1.765000 11 1 0 4.744953 -0.000000 4.279500 12 1 0 2.567332 -0.000000 5.536750 13 1 0 0.389711 0.000000 4.279500 14 6 0 -1.333679 0.000000 2.310000 15 6 0 -2.567332 0.000000 1.597750 16 6 0 -3.800985 0.000000 2.310000 17 6 0 -3.800985 0.000000 3.734500 18 6 0 -2.567332 0.000000 4.446750 19 6 0 -1.333679 0.000000 3.734500 20 1 0 -0.389711 0.000000 4.279500 21 1 0 -2.567332 0.000000 5.536750 22 1 0 -4.744953 0.000000 4.279500 23 1 0 -4.744953 0.000000 1.765000 24 1 0 -2.567332 -0.000000 0.507750 25 1 0 -1.027662 0.000000 -0.363333 26 1 0 0.513831 0.889981 -0.363333 27 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.667358 1.540000 0.000000 4 C 3.965500 2.567982 1.424500 0.000000 5 C 5.134665 3.878194 2.467306 1.424500 0.000000 6 C 5.328600 4.389000 2.849000 2.467306 1.424500 7 C 4.447875 3.878194 2.467306 2.849000 2.467306 8 C 3.023905 2.567982 1.424500 2.467306 2.849000 9 H 2.617060 2.767081 2.184034 3.454536 3.939000 10 H 5.062589 4.750285 3.454536 3.939000 3.454536 11 H 6.389734 5.479000 3.939000 3.454536 2.184034 12 H 6.103015 4.750285 3.454536 2.184034 1.090000 13 H 4.297208 2.767081 2.184034 1.090000 2.184034 14 C 2.667358 1.540000 2.667358 3.023905 4.447875 15 C 3.023905 2.567982 3.965500 4.447875 5.872102 16 C 4.447875 3.878194 5.134665 5.328600 6.717230 17 C 5.328600 4.389000 5.328600 5.134665 6.408024 18 C 5.134665 3.878194 4.447875 3.965500 5.134665 19 C 3.965500 2.567982 3.023905 2.667358 3.965500 20 H 4.297208 2.767081 2.617060 1.807512 2.961770 21 H 6.103015 4.750285 5.062589 4.297208 5.249084 22 H 6.389734 5.479000 6.389734 6.103015 7.314198 23 H 5.062589 4.750285 6.103015 6.389734 7.788537 24 H 2.617060 2.767081 4.297208 5.062589 6.471515 25 H 1.090000 2.163046 3.566881 4.729500 6.005072 26 H 1.090000 2.163046 2.934438 4.272757 5.305265 27 H 1.090000 2.163046 2.934438 4.272757 5.305265 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 H 3.454536 2.184034 1.090000 0.000000 10 H 2.184034 1.090000 2.184034 2.514500 0.000000 11 H 1.090000 2.184034 3.454536 4.355242 2.514500 12 H 2.184034 3.454536 3.939000 5.029000 4.355242 13 H 3.454536 3.939000 3.454536 4.355242 5.029000 14 C 5.328600 5.134665 3.965500 4.297208 6.103015 15 C 6.717230 6.408024 5.134665 5.249084 7.314198 16 C 7.734285 7.601971 6.408024 6.618427 8.563299 17 C 7.601971 7.734285 6.717230 7.139145 8.769949 18 C 6.408024 6.717230 5.872102 6.471515 7.788537 19 C 5.134665 5.328600 4.447875 5.062589 6.389734 20 H 4.225987 4.630429 3.991978 4.792724 5.717298 21 H 6.618427 7.139145 6.471515 7.187185 8.227735 22 H 8.563299 8.769949 7.788537 8.227735 9.817384 23 H 8.769949 8.563299 7.314198 7.419582 9.489906 24 H 7.139145 6.618427 5.249084 5.134665 7.419582 25 H 6.333094 5.519289 4.095098 3.699023 6.152470 26 H 5.328198 4.329453 2.975699 2.401608 4.819156 27 H 5.328198 4.329453 2.975699 2.401608 4.819156 11 12 13 14 15 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.355242 2.514500 0.000000 14 C 6.389734 5.062589 2.617060 0.000000 15 C 7.788537 6.471515 3.991978 1.424500 0.000000 16 C 8.769949 7.139145 4.630429 2.467306 1.424500 17 C 8.563299 6.618427 4.225987 2.849000 2.467306 18 C 7.314198 5.249084 2.961770 2.467306 2.849000 19 C 6.103015 4.297208 1.807512 1.424500 2.467306 20 H 5.134665 3.213220 0.779423 2.184034 3.454536 21 H 7.419582 5.134665 3.213220 3.454536 3.939000 22 H 9.489906 7.419582 5.134665 3.939000 3.454536 23 H 9.817384 8.227735 5.717298 3.454536 2.184034 24 H 8.227735 7.187185 4.792724 2.184034 1.090000 25 H 7.408035 6.909050 4.854364 2.690791 2.493278 26 H 6.344317 6.310303 4.728993 3.369283 3.759186 27 H 6.344317 6.310303 4.728993 3.369283 3.759186 16 17 18 19 20 16 C 0.000000 17 C 1.424500 0.000000 18 C 2.467306 1.424500 0.000000 19 C 2.849000 2.467306 1.424500 0.000000 20 H 3.939000 3.454536 2.184034 1.090000 0.000000 21 H 3.454536 2.184034 1.090000 2.184034 2.514500 22 H 2.184034 1.090000 2.184034 3.454536 4.355242 23 H 1.090000 2.184034 3.454536 3.939000 5.029000 24 H 2.184034 3.454536 3.939000 3.454536 4.355242 25 H 3.852017 4.948087 5.050494 4.109244 4.686457 26 H 5.153292 6.016805 5.781223 4.582314 4.812936 27 H 5.153292 6.016805 5.781223 4.582314 4.812936 21 22 23 24 25 21 H 0.000000 22 H 2.514500 0.000000 23 H 4.355242 2.514500 0.000000 24 H 5.029000 4.355242 2.514500 0.000000 25 H 6.097669 5.947618 4.283463 1.769003 0.000000 26 H 6.715401 7.071264 5.742533 3.323315 1.779963 27 H 6.715401 7.071264 5.742533 3.323315 1.779963 26 27 26 H 0.000000 27 H 1.779963 0.000000 Stoichiometry C14H13(1+) Framework group CS[SG(C14H11),X(H2)] Deg. of freedom 50 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 -2.664835 0.000000 0.000000 2 6 0 -1.124835 0.000000 0.000000 3 6 0 -0.354835 -1.333679 0.000000 4 6 0 1.069665 -1.333679 -0.000000 5 6 0 1.781915 -2.567332 -0.000000 6 6 0 1.069665 -3.800985 -0.000000 7 6 0 -0.354835 -3.800985 0.000000 8 6 0 -1.067085 -2.567332 0.000000 9 1 0 -2.157085 -2.567332 0.000000 10 1 0 -0.899835 -4.744953 0.000000 11 1 0 1.614665 -4.744953 0.000000 12 1 0 2.871915 -2.567332 -0.000000 13 1 0 1.614665 -0.389711 -0.000000 14 6 0 -0.354835 1.333679 0.000000 15 6 0 -1.067085 2.567332 0.000000 16 6 0 -0.354835 3.800985 0.000000 17 6 0 1.069665 3.800985 0.000000 18 6 0 1.781915 2.567332 -0.000000 19 6 0 1.069665 1.333679 0.000000 20 1 0 1.614665 0.389711 -0.000000 21 1 0 2.871915 2.567332 -0.000000 22 1 0 1.614665 4.744953 0.000000 23 1 0 -0.899835 4.744953 0.000000 24 1 0 -2.157085 2.567332 0.000000 25 1 0 -3.028168 1.027662 0.000000 26 1 0 -3.028168 -0.513831 -0.889981 27 1 0 -3.028168 -0.513831 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5207814 0.4155846 0.3270659 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 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 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 **** 15 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 **** 16 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 **** 17 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 **** 18 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 **** 19 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 **** 20 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 **** 21 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 **** 22 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 **** 23 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 **** 24 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 **** 25 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 **** 26 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 **** 27 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 178 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 178 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 236 basis functions, 444 primitive gaussians, 236 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 774.7150773940 Hartrees. NAtoms= 27 NActive= 27 NUniq= 26 SFac= 1.08D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 236 RedAO= T EigKep= 4.11D-04 NBF= 178 58 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 178 58 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: 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') (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') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (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) = -540.948880122 A.U. after 15 cycles NFock= 15 Conv=0.81D-08 -V/T= 2.0112 ********************************************************************** 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') (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') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (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 -- -10.44541 -10.38004 -10.37802 -10.36338 -10.36132 Alpha occ. eigenvalues -- -10.35815 -10.35640 -10.35132 -10.35066 -10.34962 Alpha occ. eigenvalues -- -10.34902 -10.34897 -10.34767 -10.34748 -1.02199 Alpha occ. eigenvalues -- -0.99522 -0.95105 -0.92257 -0.89714 -0.88436 Alpha occ. eigenvalues -- -0.87781 -0.81304 -0.79060 -0.75098 -0.74542 Alpha occ. eigenvalues -- -0.71841 -0.68721 -0.65995 -0.62558 -0.60917 Alpha occ. eigenvalues -- -0.60366 -0.59958 -0.58740 -0.58392 -0.57963 Alpha occ. eigenvalues -- -0.55378 -0.54064 -0.52774 -0.52294 -0.52128 Alpha occ. eigenvalues -- -0.50778 -0.49977 -0.49470 -0.44278 -0.43725 Alpha occ. eigenvalues -- -0.40298 -0.40018 -0.39460 Alpha virt. eigenvalues -- -0.28074 -0.16605 -0.15956 -0.15133 -0.11870 Alpha virt. eigenvalues -- -0.06991 -0.03291 -0.02331 -0.01290 -0.00307 Alpha virt. eigenvalues -- -0.00248 0.00170 0.01846 0.02842 0.03423 Alpha virt. eigenvalues -- 0.04076 0.04419 0.05259 0.05532 0.06982 Alpha virt. eigenvalues -- 0.08424 0.11378 0.12348 0.14408 0.14776 Alpha virt. eigenvalues -- 0.16463 0.18049 0.19076 0.19624 0.22610 Alpha virt. eigenvalues -- 0.29727 0.32106 0.34474 0.34784 0.36714 Alpha virt. eigenvalues -- 0.37570 0.37722 0.38467 0.39062 0.39277 Alpha virt. eigenvalues -- 0.39546 0.40049 0.41327 0.41789 0.42270 Alpha virt. eigenvalues -- 0.43435 0.44122 0.45583 0.46063 0.46192 Alpha virt. eigenvalues -- 0.46603 0.46924 0.47273 0.48276 0.50360 Alpha virt. eigenvalues -- 0.52420 0.53362 0.54294 0.57259 0.57544 Alpha virt. eigenvalues -- 0.58073 0.60388 0.62797 0.65907 0.67175 Alpha virt. eigenvalues -- 0.67755 0.68804 0.70276 0.70353 0.71188 Alpha virt. eigenvalues -- 0.73247 0.74550 0.76447 0.76826 0.77512 Alpha virt. eigenvalues -- 0.78437 0.79645 0.80443 0.80974 0.81557 Alpha virt. eigenvalues -- 0.86854 0.87987 0.88262 0.90260 0.94301 Alpha virt. eigenvalues -- 0.95090 0.96111 0.97987 0.99539 1.03034 Alpha virt. eigenvalues -- 1.08025 1.08215 1.09636 1.09738 1.11862 Alpha virt. eigenvalues -- 1.13262 1.13732 1.16970 1.19598 1.23797 Alpha virt. eigenvalues -- 1.28146 1.28371 1.29715 1.31381 1.31443 Alpha virt. eigenvalues -- 1.31647 1.32676 1.33110 1.33445 1.34752 Alpha virt. eigenvalues -- 1.35205 1.35418 1.36306 1.38174 1.55347 Alpha virt. eigenvalues -- 1.56299 1.58037 1.60377 1.63306 1.65360 Alpha virt. eigenvalues -- 1.66641 1.71266 1.72143 1.74122 1.75365 Alpha virt. eigenvalues -- 1.76139 1.77841 1.78746 1.84085 1.86105 Alpha virt. eigenvalues -- 1.87342 1.87870 1.91364 1.93112 1.96092 Alpha virt. eigenvalues -- 1.96609 1.97130 1.97214 1.99946 2.00725 Alpha virt. eigenvalues -- 2.03024 2.03961 2.06371 2.09668 2.11399 Alpha virt. eigenvalues -- 2.11764 2.11932 2.12362 2.19360 2.19995 Alpha virt. eigenvalues -- 2.23924 2.25473 2.27053 2.34960 2.41316 Alpha virt. eigenvalues -- 2.44272 2.44613 2.44686 2.47497 2.48090 Alpha virt. eigenvalues -- 2.51105 2.51133 2.55710 2.57349 2.58938 Alpha virt. eigenvalues -- 2.61091 2.64868 2.65595 2.75757 2.75935 Alpha virt. eigenvalues -- 2.87689 2.97039 3.15884 3.20858 3.83386 Alpha virt. eigenvalues -- 3.91090 3.91863 3.95688 3.96215 3.99281 Alpha virt. eigenvalues -- 4.02283 4.12390 4.17203 4.17652 4.19662 Alpha virt. eigenvalues -- 4.28856 4.48807 4.55141 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.44541 -10.38004 -10.37802 -10.36338 -10.36132 1 1 C 1S 0.00102 -0.00008 -0.00004 -0.00019 -0.00010 2 2S -0.00005 -0.00006 -0.00002 -0.00008 -0.00002 3 2PX -0.00025 -0.00003 -0.00004 -0.00001 -0.00003 4 2PY -0.00006 -0.00003 0.00001 -0.00004 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00248 0.00014 -0.00016 0.00056 0.00016 7 3PX 0.00149 -0.00006 -0.00002 0.00005 0.00013 8 3PY 0.00052 -0.00011 0.00026 0.00011 0.00029 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00048 0.00001 0.00003 -0.00004 -0.00000 11 4YY -0.00012 0.00002 0.00004 -0.00002 -0.00000 12 4ZZ -0.00005 -0.00004 -0.00002 -0.00005 -0.00002 13 4XY 0.00001 -0.00004 0.00003 -0.00003 0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.99308 -0.00174 -0.00170 0.00002 0.00002 17 2S 0.04820 -0.00033 -0.00032 -0.00006 -0.00007 18 2PX 0.00005 -0.00015 -0.00016 0.00003 0.00003 19 2PY 0.00003 -0.00024 0.00025 -0.00002 0.00004 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01671 0.00422 0.00424 0.00068 0.00077 22 3PX -0.00151 0.00136 0.00134 0.00035 0.00036 23 3PY -0.00066 0.00126 -0.00146 0.00085 -0.00139 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00883 -0.00029 -0.00029 0.00004 0.00004 26 4YY -0.00891 -0.00046 -0.00045 0.00005 0.00006 27 4ZZ -0.00890 -0.00018 -0.00018 -0.00002 -0.00002 28 4XY -0.00001 -0.00018 0.00018 0.00004 -0.00005 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00140 -0.00075 0.99280 -0.00000 -0.01345 32 2S -0.00024 -0.00002 0.04938 -0.00003 -0.00121 33 2PX 0.00012 -0.00001 -0.00000 0.00001 0.00013 34 2PY 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-0.00057 0.21345 226 2S -0.00000 -0.00015 -0.00056 -0.00221 0.09314 227 23 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00001 228 2S 0.00000 0.00001 -0.00000 -0.00012 -0.00061 229 24 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 230 2S -0.00000 -0.00022 0.00000 0.00001 -0.00000 231 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 232 2S 0.00000 0.00001 0.00000 0.00000 -0.00000 233 26 H 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 234 2S -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 235 27 H 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 236 2S -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 226 227 228 229 230 226 2S 0.10852 227 23 H 1S -0.00060 0.21290 228 2S -0.00252 0.09370 0.10866 229 24 H 1S -0.00000 -0.00001 -0.00058 0.21628 230 2S -0.00011 -0.00059 -0.00243 0.09546 0.11686 231 25 H 1S 0.00000 0.00000 0.00000 -0.00003 0.00204 232 2S -0.00000 -0.00000 0.00001 0.00194 0.00706 233 26 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00002 234 2S -0.00000 -0.00000 -0.00000 0.00002 -0.00011 235 27 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00002 236 2S -0.00000 -0.00000 -0.00000 0.00002 -0.00011 231 232 233 234 235 231 25 H 1S 0.21419 232 2S 0.08901 0.09815 233 26 H 1S -0.00039 -0.00482 0.20789 234 2S -0.00513 -0.01081 0.08562 0.09237 235 27 H 1S -0.00039 -0.00482 -0.00029 -0.00454 0.20789 236 2S -0.00513 -0.01081 -0.00454 -0.01106 0.08562 236 236 2S 0.09237 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.67656 3 2PX 0.65988 4 2PY 0.75237 5 2PZ 0.73573 6 3S 0.67164 7 3PX 0.26989 8 3PY 0.37492 9 3PZ 0.37798 10 4XX -0.00238 11 4YY 0.00741 12 4ZZ 0.00747 13 4XY 0.00495 14 4XZ 0.00370 15 4YZ 0.00660 16 2 C 1S 1.99224 17 2S 0.74736 18 2PX 0.75383 19 2PY 0.74236 20 2PZ 0.35828 21 3S 0.58871 22 3PX 0.18434 23 3PY 0.24230 24 3PZ 0.30399 25 4XX 0.00253 26 4YY 0.00312 27 4ZZ -0.02346 28 4XY 0.01287 29 4XZ 0.00472 30 4YZ 0.00528 31 3 C 1S 1.99190 32 2S 0.71041 33 2PX 0.74432 34 2PY 0.71239 35 2PZ 0.59262 36 3S 0.48566 37 3PX 0.11174 38 3PY 0.11996 39 3PZ 0.42000 40 4XX 0.00349 41 4YY 0.00419 42 4ZZ -0.02340 43 4XY 0.01360 44 4XZ 0.00552 45 4YZ 0.00340 46 4 C 1S 1.99197 47 2S 0.72118 48 2PX 0.74474 49 2PY 0.77658 50 2PZ 0.53023 51 3S 0.52677 52 3PX 0.15400 53 3PY 0.24059 54 3PZ 0.41585 55 4XX 0.00393 56 4YY 0.00898 57 4ZZ -0.02371 58 4XY 0.01124 59 4XZ 0.00481 60 4YZ 0.00264 61 5 C 1S 1.99191 62 2S 0.71387 63 2PX 0.76018 64 2PY 0.74299 65 2PZ 0.54207 66 3S 0.54606 67 3PX 0.25897 68 3PY 0.17751 69 3PZ 0.40484 70 4XX 0.01530 71 4YY 0.00126 72 4ZZ -0.02422 73 4XY 0.01054 74 4XZ 0.00203 75 4YZ 0.00436 76 6 C 1S 1.99195 77 2S 0.72417 78 2PX 0.75904 79 2PY 0.76725 80 2PZ 0.49829 81 3S 0.54479 82 3PX 0.19034 83 3PY 0.23372 84 3PZ 0.37355 85 4XX 0.00302 86 4YY 0.01007 87 4ZZ -0.02420 88 4XY 0.01328 89 4XZ 0.00455 90 4YZ 0.00288 91 7 C 1S 1.99189 92 2S 0.71406 93 2PX 0.74762 94 2PY 0.75401 95 2PZ 0.54515 96 3S 0.54077 97 3PX 0.17961 98 3PY 0.23716 99 3PZ 0.40749 100 4XX 0.00319 101 4YY 0.01027 102 4ZZ -0.02416 103 4XY 0.01310 104 4XZ 0.00374 105 4YZ 0.00266 106 8 C 1S 1.99193 107 2S 0.71742 108 2PX 0.76104 109 2PY 0.75079 110 2PZ 0.52749 111 3S 0.54758 112 3PX 0.24742 113 3PY 0.19917 114 3PZ 0.39886 115 4XX 0.01499 116 4YY 0.00143 117 4ZZ -0.02448 118 4XY 0.01026 119 4XZ 0.00183 120 4YZ 0.00583 121 9 H 1S 0.52726 122 2S 0.29210 123 10 H 1S 0.52380 124 2S 0.28260 125 11 H 1S 0.52423 126 2S 0.27701 127 12 H 1S 0.52481 128 2S 0.28706 129 13 H 1S 0.60279 130 2S 0.24180 131 14 C 1S 1.99191 132 2S 0.71122 133 2PX 0.74536 134 2PY 0.71311 135 2PZ 0.58945 136 3S 0.48351 137 3PX 0.09614 138 3PY 0.13431 139 3PZ 0.42311 140 4XX 0.00353 141 4YY 0.00418 142 4ZZ -0.02340 143 4XY 0.01373 144 4XZ 0.00557 145 4YZ 0.00334 146 15 C 1S 1.99193 147 2S 0.71880 148 2PX 0.76132 149 2PY 0.75176 150 2PZ 0.52487 151 3S 0.54028 152 3PX 0.25692 153 3PY 0.20547 154 3PZ 0.39656 155 4XX 0.01472 156 4YY 0.00155 157 4ZZ -0.02444 158 4XY 0.01022 159 4XZ 0.00179 160 4YZ 0.00587 161 16 C 1S 1.99189 162 2S 0.71413 163 2PX 0.74737 164 2PY 0.75396 165 2PZ 0.54566 166 3S 0.54050 167 3PX 0.18167 168 3PY 0.23793 169 3PZ 0.40746 170 4XX 0.00321 171 4YY 0.01027 172 4ZZ -0.02415 173 4XY 0.01311 174 4XZ 0.00370 175 4YZ 0.00265 176 17 C 1S 1.99196 177 2S 0.72459 178 2PX 0.75949 179 2PY 0.76773 180 2PZ 0.49674 181 3S 0.54477 182 3PX 0.18994 183 3PY 0.23417 184 3PZ 0.37221 185 4XX 0.00302 186 4YY 0.01008 187 4ZZ -0.02420 188 4XY 0.01329 189 4XZ 0.00456 190 4YZ 0.00288 191 18 C 1S 1.99191 192 2S 0.71414 193 2PX 0.76068 194 2PY 0.74324 195 2PZ 0.54091 196 3S 0.54675 197 3PX 0.25943 198 3PY 0.17785 199 3PZ 0.40364 200 4XX 0.01532 201 4YY 0.00127 202 4ZZ -0.02422 203 4XY 0.01055 204 4XZ 0.00203 205 4YZ 0.00435 206 19 C 1S 1.99197 207 2S 0.72129 208 2PX 0.74449 209 2PY 0.77728 210 2PZ 0.53000 211 3S 0.52632 212 3PX 0.15478 213 3PY 0.23918 214 3PZ 0.41459 215 4XX 0.00398 216 4YY 0.00899 217 4ZZ -0.02369 218 4XY 0.01123 219 4XZ 0.00473 220 4YZ 0.00264 221 20 H 1S 0.60229 222 2S 0.24033 223 21 H 1S 0.52469 224 2S 0.28616 225 22 H 1S 0.52412 226 2S 0.27614 227 23 H 1S 0.52365 228 2S 0.28164 229 24 H 1S 0.52882 230 2S 0.28340 231 25 H 1S 0.52741 232 2S 0.26787 233 26 H 1S 0.51467 234 2S 0.25528 235 27 H 1S 0.51467 236 2S 0.25528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.222867 0.344031 -0.058723 0.005131 -0.000078 -0.000003 2 C 0.344031 4.986256 0.384338 -0.019404 0.004476 -0.000005 3 C -0.058723 0.384338 4.805436 0.486221 -0.028734 -0.028718 4 C 0.005131 -0.019404 0.486221 5.098020 0.497148 -0.028076 5 C -0.000078 0.004476 -0.028734 0.497148 4.907553 0.511732 6 C -0.000003 -0.000005 -0.028718 -0.028076 0.511732 4.849411 7 C 0.000131 0.004751 -0.019483 -0.034693 -0.029078 0.518958 8 C -0.008590 -0.049137 0.490746 -0.059468 -0.037215 -0.030492 9 H 0.007042 -0.012009 -0.037321 0.004132 0.000227 0.003812 10 H 0.000001 -0.000109 0.002955 0.000506 0.003603 -0.034796 11 H -0.000000 0.000004 0.000510 0.003752 -0.034966 0.362286 12 H 0.000001 -0.000113 0.003151 -0.033943 0.363338 -0.034841 13 H -0.000141 -0.004567 -0.075106 0.365989 -0.017358 0.003717 14 C -0.049501 0.401806 -0.016426 -0.021855 0.000653 -0.000022 15 C -0.014468 -0.035068 0.004890 -0.000741 0.000007 -0.000000 16 C 0.000738 0.004001 -0.000109 0.000010 -0.000000 0.000000 17 C -0.000020 0.000128 -0.000025 -0.000063 0.000001 -0.000000 18 C -0.000099 0.004495 0.000693 0.003012 -0.000194 0.000001 19 C 0.005512 -0.019625 -0.022119 -0.062504 0.003037 -0.000065 20 H 0.000009 -0.003249 0.006674 -0.093255 0.003524 -0.000201 21 H 0.000001 -0.000114 -0.000009 0.000210 0.000000 0.000000 22 H -0.000000 0.000002 0.000000 0.000001 -0.000000 0.000000 23 H 0.000005 -0.000112 0.000001 -0.000000 0.000000 -0.000000 24 H -0.000325 -0.006551 0.000044 0.000017 -0.000000 0.000000 25 H 0.363663 -0.026173 0.003380 -0.000059 0.000001 0.000000 26 H 0.360722 -0.019800 -0.003235 -0.000144 0.000000 0.000001 27 H 0.360722 -0.019800 -0.003235 -0.000144 0.000000 0.000001 7 8 9 10 11 12 1 C 0.000131 -0.008590 0.007042 0.000001 -0.000000 0.000001 2 C 0.004751 -0.049137 -0.012009 -0.000109 0.000004 -0.000113 3 C -0.019483 0.490746 -0.037321 0.002955 0.000510 0.003151 4 C -0.034693 -0.059468 0.004132 0.000506 0.003752 -0.033943 5 C -0.029078 -0.037215 0.000227 0.003603 -0.034966 0.363338 6 C 0.518958 -0.030492 0.003812 -0.034796 0.362286 -0.034841 7 C 4.870596 0.516740 -0.034211 0.364836 -0.035878 0.003492 8 C 0.516740 4.988580 0.358750 -0.033208 0.003823 0.000482 9 H -0.034211 0.358750 0.531003 -0.003720 -0.000112 0.000010 10 H 0.364836 -0.033208 -0.003720 0.510204 -0.003755 -0.000123 11 H -0.035878 0.003823 -0.000112 -0.003755 0.509089 -0.003349 12 H 0.003492 0.000482 0.000010 -0.000123 -0.003349 0.519314 13 H 0.000442 0.007102 -0.000175 0.000009 -0.000167 -0.006496 14 C -0.000112 0.004347 -0.000006 0.000001 0.000000 -0.000009 15 C 0.000000 -0.000127 0.000006 -0.000000 0.000000 0.000000 16 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 17 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 18 C -0.000000 0.000007 0.000000 0.000000 -0.000000 0.000000 19 C 0.000009 -0.000759 0.000013 -0.000000 0.000000 0.000212 20 H -0.000022 -0.001379 0.000014 0.000000 0.000008 0.000750 21 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 22 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 23 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 24 H 0.000000 -0.000001 -0.000003 -0.000000 -0.000000 -0.000000 25 H -0.000002 0.000209 0.000068 -0.000000 -0.000000 -0.000000 26 H 0.000036 0.000584 0.000922 -0.000000 0.000000 0.000000 27 H 0.000036 0.000584 0.000922 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000141 -0.049501 -0.014468 0.000738 -0.000020 -0.000099 2 C -0.004567 0.401806 -0.035068 0.004001 0.000128 0.004495 3 C -0.075106 -0.016426 0.004890 -0.000109 -0.000025 0.000693 4 C 0.365989 -0.021855 -0.000741 0.000010 -0.000063 0.003012 5 C -0.017358 0.000653 0.000007 -0.000000 0.000001 -0.000194 6 C 0.003717 -0.000022 -0.000000 0.000000 -0.000000 0.000001 7 C 0.000442 -0.000112 0.000000 -0.000000 0.000000 -0.000000 8 C 0.007102 0.004347 -0.000127 0.000000 -0.000000 0.000007 9 H -0.000175 -0.000006 0.000006 0.000000 -0.000000 0.000000 10 H 0.000009 0.000001 -0.000000 0.000000 -0.000000 0.000000 11 H -0.000167 0.000000 0.000000 -0.000000 0.000000 -0.000000 12 H -0.006496 -0.000009 0.000000 0.000000 0.000000 0.000000 13 H 0.706069 0.007886 -0.001246 -0.000039 -0.000210 0.003779 14 C 0.007886 4.801857 0.483404 -0.024545 -0.027097 -0.027730 15 C -0.001246 0.483404 4.998476 0.516811 -0.031756 -0.037595 16 C -0.000039 -0.024545 0.516811 4.867816 0.521759 -0.029858 17 C -0.000210 -0.027097 -0.031756 0.521759 4.847098 0.510666 18 C 0.003779 -0.027730 -0.037595 -0.029858 0.510666 4.910324 19 C -0.095502 0.484185 -0.060761 -0.032371 -0.029155 0.496243 20 H -0.050205 -0.076242 0.006606 0.000557 0.003698 -0.018039 21 H 0.000764 0.003130 0.000483 0.003478 -0.035001 0.363478 22 H 0.000008 0.000442 0.003959 -0.035838 0.362201 -0.035236 23 H 0.000000 0.002902 -0.033366 0.364772 -0.034497 0.003574 24 H 0.000027 -0.043189 0.352090 -0.028141 0.003493 0.000335 25 H -0.000004 -0.011188 0.006093 0.000335 0.000002 -0.000004 26 H 0.000005 0.001190 -0.000039 -0.000009 0.000000 0.000002 27 H 0.000005 0.001190 -0.000039 -0.000009 0.000000 0.000002 19 20 21 22 23 24 1 C 0.005512 0.000009 0.000001 -0.000000 0.000005 -0.000325 2 C -0.019625 -0.003249 -0.000114 0.000002 -0.000112 -0.006551 3 C -0.022119 0.006674 -0.000009 0.000000 0.000001 0.000044 4 C -0.062504 -0.093255 0.000210 0.000001 -0.000000 0.000017 5 C 0.003037 0.003524 0.000000 -0.000000 0.000000 -0.000000 6 C -0.000065 -0.000201 0.000000 0.000000 -0.000000 0.000000 7 C 0.000009 -0.000022 0.000000 -0.000000 0.000000 0.000000 8 C -0.000759 -0.001379 0.000000 0.000000 -0.000000 -0.000001 9 H 0.000013 0.000014 -0.000000 -0.000000 0.000000 -0.000003 10 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 H 0.000000 0.000008 -0.000000 -0.000000 0.000000 -0.000000 12 H 0.000212 0.000750 -0.000001 -0.000000 0.000000 -0.000000 13 H -0.095502 -0.050205 0.000764 0.000008 0.000000 0.000027 14 C 0.484185 -0.076242 0.003130 0.000442 0.002902 -0.043189 15 C -0.060761 0.006606 0.000483 0.003959 -0.033366 0.352090 16 C -0.032371 0.000557 0.003478 -0.035838 0.364772 -0.028141 17 C -0.029155 0.003698 -0.035001 0.362201 -0.034497 0.003493 18 C 0.496243 -0.018039 0.363478 -0.035236 0.003574 0.000335 19 C 5.098661 0.368891 -0.033663 0.003846 0.000522 0.003507 20 H 0.368891 0.701305 -0.006450 -0.000158 0.000010 -0.000222 21 H -0.033663 -0.006450 0.518013 -0.003354 -0.000122 0.000011 22 H 0.003846 -0.000158 -0.003354 0.508246 -0.003748 -0.000112 23 H 0.000522 0.000010 -0.000122 -0.003748 0.508952 -0.003606 24 H 0.003507 -0.000222 0.000011 -0.000112 -0.003606 0.524061 25 H -0.000132 0.000010 0.000000 -0.000000 0.000007 0.011008 26 H -0.000093 -0.000007 -0.000000 -0.000000 -0.000000 -0.000110 27 H -0.000093 -0.000007 -0.000000 -0.000000 -0.000000 -0.000110 25 26 27 1 C 0.363663 0.360722 0.360722 2 C -0.026173 -0.019800 -0.019800 3 C 0.003380 -0.003235 -0.003235 4 C -0.000059 -0.000144 -0.000144 5 C 0.000001 0.000000 0.000000 6 C 0.000000 0.000001 0.000001 7 C -0.000002 0.000036 0.000036 8 C 0.000209 0.000584 0.000584 9 H 0.000068 0.000922 0.000922 10 H -0.000000 -0.000000 -0.000000 11 H -0.000000 0.000000 0.000000 12 H -0.000000 0.000000 0.000000 13 H -0.000004 0.000005 0.000005 14 C -0.011188 0.001190 0.001190 15 C 0.006093 -0.000039 -0.000039 16 C 0.000335 -0.000009 -0.000009 17 C 0.000002 0.000000 0.000000 18 C -0.000004 0.000002 0.000002 19 C -0.000132 -0.000093 -0.000093 20 H 0.000010 -0.000007 -0.000007 21 H 0.000000 -0.000000 -0.000000 22 H -0.000000 -0.000000 -0.000000 23 H 0.000007 -0.000000 -0.000000 24 H 0.011008 -0.000110 -0.000110 25 H 0.490359 -0.021148 -0.021148 26 H -0.021148 0.471493 -0.020427 27 H -0.021148 -0.020427 0.471493 Mulliken charges: 1 1 C -0.538627 2 C 0.081547 3 C 0.104205 4 C -0.109800 5 C -0.147679 6 C -0.092701 7 C -0.126549 8 C -0.151580 9 H 0.180636 10 H 0.193598 11 H 0.198754 12 H 0.188124 13 H 0.155411 14 C 0.104930 15 C -0.157619 16 C -0.129358 17 C -0.091222 18 C -0.147858 19 C -0.107796 20 H 0.157379 21 H 0.189145 22 H 0.199741 23 H 0.194709 24 H 0.187777 25 H 0.204724 26 H 0.230055 27 H 0.230055 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.126207 2 C 0.081547 3 C 0.104205 4 C 0.045611 5 C 0.040445 6 C 0.106052 7 C 0.067049 8 C 0.029056 14 C 0.104930 15 C 0.030158 16 C 0.065350 17 C 0.108518 18 C 0.041288 19 C 0.049583 Electronic spatial extent (au): = 3215.6037 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8230 Y= 0.0433 Z= -0.0000 Tot= 0.8241 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.3346 YY= -30.1511 ZZ= -84.3022 XY= 0.3599 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9280 YY= 26.1115 ZZ= -28.0396 XY= 0.3599 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.8306 YYY= 2.1646 ZZZ= 0.0000 XYY= 20.8452 XXY= -0.6045 XXZ= -0.0000 XZZ= -4.6765 YZZ= -0.7366 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -837.0246 YYYY= -2254.6892 ZZZZ= -92.1024 XXXY= 3.4349 XXXZ= 0.0000 YYYX= -0.8247 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -557.4109 XXZZ= -184.8202 YYZZ= -613.0809 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.7251 N-N= 7.747150773940D+02 E-N=-2.785076550365D+03 KE= 5.349523747288D+02 Symmetry A' KE= 5.203102081729D+02 Symmetry A" KE= 1.464216655588D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.445407 15.891373 2 O -10.380038 15.883995 3 O -10.378016 15.883947 4 O -10.363384 15.882438 5 O -10.361325 15.882450 6 O -10.358147 15.882427 7 O -10.356399 15.882406 8 O -10.351324 15.881730 9 O -10.350656 15.879177 10 O -10.349620 15.879489 11 O -10.349020 15.883941 12 O -10.348969 15.883139 13 O -10.347674 15.882956 14 O -10.347480 15.883870 15 O -1.021991 1.403784 16 O -0.995220 1.480271 17 O -0.951055 1.459196 18 O -0.922568 1.351467 19 O -0.897144 1.590018 20 O -0.884360 1.640965 21 O -0.877812 1.557553 22 O -0.813044 1.361574 23 O -0.790598 1.417994 24 O -0.750982 1.487418 25 O -0.745423 1.500775 26 O -0.718409 1.310188 27 O -0.687212 1.459948 28 O -0.659950 1.082413 29 O -0.625581 1.192312 30 O -0.609168 1.379132 31 O -0.603655 1.321862 32 O -0.599581 1.212463 33 O -0.587403 0.942100 34 O -0.583921 1.328800 35 O -0.579627 1.337432 36 O -0.553783 1.395133 37 O -0.540644 1.274665 38 O -0.527742 1.350722 39 O -0.522939 0.950772 40 O -0.521280 1.387060 41 O -0.507784 0.956274 42 O -0.499770 1.435005 43 O -0.494699 1.447476 44 O -0.442780 1.626140 45 O -0.437251 1.072605 46 O -0.402978 1.108857 47 O -0.400183 1.133996 48 O -0.394602 1.156479 49 V -0.280744 1.291337 50 V -0.166053 1.321162 51 V -0.159560 1.420525 52 V -0.151328 1.406169 53 V -0.118698 1.516456 54 V -0.069910 1.236047 55 V -0.032907 1.174908 56 V -0.023312 0.988231 57 V -0.012897 1.098038 58 V -0.003075 1.154702 59 V -0.002483 1.676246 60 V 0.001697 1.667814 61 V 0.018461 1.296536 62 V 0.028417 1.194699 63 V 0.034231 1.085715 64 V 0.040757 1.270388 65 V 0.044194 1.946042 66 V 0.052594 1.489951 67 V 0.055320 1.452335 68 V 0.069818 1.690823 69 V 0.084243 1.699046 70 V 0.113781 1.684110 71 V 0.123482 1.349484 72 V 0.144078 1.700959 73 V 0.147763 1.624227 74 V 0.164629 1.667012 75 V 0.180487 1.796380 76 V 0.190758 1.846495 77 V 0.196235 1.739304 78 V 0.226098 1.954235 79 V 0.297265 1.962787 80 V 0.321062 2.147244 81 V 0.344744 1.990605 82 V 0.347842 1.929282 83 V 0.367144 2.169370 84 V 0.375703 1.958108 85 V 0.377221 1.950376 86 V 0.384674 2.031632 87 V 0.390622 1.964129 88 V 0.392772 2.478493 89 V 0.395459 2.091883 90 V 0.400489 2.047866 91 V 0.413273 2.051833 92 V 0.417887 2.505604 93 V 0.422700 2.269221 94 V 0.434352 2.072921 95 V 0.441219 2.362902 96 V 0.455829 2.077864 97 V 0.460632 2.001132 98 V 0.461924 1.978491 99 V 0.466026 1.964162 100 V 0.469237 1.964787 101 V 0.472733 2.042582 102 V 0.482764 2.087757 103 V 0.503602 2.163225 104 V 0.524205 2.136837 105 V 0.533618 2.398174 106 V 0.542936 2.131244 107 V 0.572594 2.213917 108 V 0.575439 2.268642 109 V 0.580731 2.198951 110 V 0.603875 2.024038 111 V 0.627974 2.199391 112 V 0.659070 2.246325 113 V 0.671751 2.561809 114 V 0.677548 2.723290 115 V 0.688044 2.591284 116 V 0.702763 2.649979 117 V 0.703529 2.594749 118 V 0.711882 2.571315 119 V 0.732474 2.479859 120 V 0.745504 2.490666 121 V 0.764467 2.413834 122 V 0.768264 2.562672 123 V 0.775116 2.537808 124 V 0.784371 2.497240 125 V 0.796454 2.353632 126 V 0.804430 2.625287 127 V 0.809737 2.315165 128 V 0.815570 2.454311 129 V 0.868541 2.423641 130 V 0.879872 2.377294 131 V 0.882619 2.429721 132 V 0.902604 2.421199 133 V 0.943008 2.243024 134 V 0.950903 2.221825 135 V 0.961111 2.302407 136 V 0.979868 2.377333 137 V 0.995390 2.283898 138 V 1.030338 2.570453 139 V 1.080252 2.486597 140 V 1.082146 2.434885 141 V 1.096358 2.382770 142 V 1.097378 2.386218 143 V 1.118616 2.526987 144 V 1.132620 2.422477 145 V 1.137319 2.489053 146 V 1.169702 3.003661 147 V 1.195979 2.506708 148 V 1.237974 2.484318 149 V 1.281456 2.584776 150 V 1.283709 2.587748 151 V 1.297151 2.685939 152 V 1.313805 2.676255 153 V 1.314426 2.644083 154 V 1.316474 2.636122 155 V 1.326761 2.862019 156 V 1.331100 2.649893 157 V 1.334454 2.648863 158 V 1.347522 2.797014 159 V 1.352054 2.675863 160 V 1.354176 2.679100 161 V 1.363056 2.789035 162 V 1.381736 2.793569 163 V 1.553466 3.109772 164 V 1.562987 3.052261 165 V 1.580374 2.852863 166 V 1.603769 3.050605 167 V 1.633058 3.088837 168 V 1.653604 3.254266 169 V 1.666409 3.218213 170 V 1.712662 3.346045 171 V 1.721434 3.079441 172 V 1.741224 3.066046 173 V 1.753647 3.207154 174 V 1.761392 3.345483 175 V 1.778410 3.299064 176 V 1.787458 3.396819 177 V 1.840854 3.534996 178 V 1.861049 3.228969 179 V 1.873419 3.537127 180 V 1.878704 3.557596 181 V 1.913644 3.540150 182 V 1.931124 3.459612 183 V 1.960920 3.513433 184 V 1.966091 3.302337 185 V 1.971300 3.458628 186 V 1.972142 3.311136 187 V 1.999459 3.517219 188 V 2.007247 3.388857 189 V 2.030237 3.512889 190 V 2.039614 3.397817 191 V 2.063713 3.574801 192 V 2.096678 3.549836 193 V 2.113990 3.511698 194 V 2.117639 3.514746 195 V 2.119320 3.512984 196 V 2.123623 3.512656 197 V 2.193599 3.614451 198 V 2.199946 3.724566 199 V 2.239244 3.673628 200 V 2.254726 3.769020 201 V 2.270534 3.730748 202 V 2.349605 4.147976 203 V 2.413160 3.974321 204 V 2.442718 3.868146 205 V 2.446134 4.148618 206 V 2.446857 3.873553 207 V 2.474969 4.290414 208 V 2.480902 4.211765 209 V 2.511045 4.239911 210 V 2.511326 4.262472 211 V 2.557099 4.443665 212 V 2.573492 4.435641 213 V 2.589377 4.431782 214 V 2.610912 4.476697 215 V 2.648682 4.523735 216 V 2.655953 4.412664 217 V 2.757565 4.490665 218 V 2.759354 4.517779 219 V 2.876894 4.802822 220 V 2.970388 4.928571 221 V 3.158840 5.160088 222 V 3.208575 5.136304 223 V 3.833860 10.049941 224 V 3.910896 10.177045 225 V 3.918626 10.143251 226 V 3.956883 10.143065 227 V 3.962147 10.146452 228 V 3.992811 10.173589 229 V 4.022828 10.119448 230 V 4.123899 10.182189 231 V 4.172030 10.112063 232 V 4.176520 10.102691 233 V 4.196620 10.126997 234 V 4.288557 10.181923 235 V 4.488071 10.360230 236 V 4.551408 10.401128 Total kinetic energy from orbitals= 5.349523747288D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C14H13(+1) Storage needed: 169538 in NPA, 224236 in NBO ( 104853685 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99933 -10.21909 2 C 1 S Val( 2S) 1.11519 -0.43456 3 C 1 S Ryd( 3S) 0.00025 1.16926 4 C 1 S Ryd( 4S) 0.00001 4.08235 5 C 1 px Val( 2p) 1.05514 -0.24559 6 C 1 px Ryd( 3p) 0.00184 0.39379 7 C 1 py Val( 2p) 1.28238 -0.25706 8 C 1 py Ryd( 3p) 0.00243 0.58025 9 C 1 pz Val( 2p) 1.26807 -0.25810 10 C 1 pz Ryd( 3p) 0.00022 0.47889 11 C 1 dxy Ryd( 3d) 0.00038 1.96346 12 C 1 dxz Ryd( 3d) 0.00029 1.73380 13 C 1 dyz Ryd( 3d) 0.00079 1.88497 14 C 1 dx2y2 Ryd( 3d) 0.00092 2.07214 15 C 1 dz2 Ryd( 3d) 0.00077 1.98337 16 C 2 S Cor( 1S) 1.99922 -10.31680 17 C 2 S Val( 2S) 0.98001 -0.41948 18 C 2 S Ryd( 3S) 0.00035 0.92174 19 C 2 S Ryd( 4S) 0.00001 3.98276 20 C 2 px Val( 2p) 1.04084 -0.24123 21 C 2 px Ryd( 3p) 0.00498 0.99412 22 C 2 py Val( 2p) 1.02592 -0.23054 23 C 2 py Ryd( 3p) 0.00271 0.75899 24 C 2 pz Val( 2p) 0.63312 -0.28804 25 C 2 pz Ryd( 3p) 0.00092 0.50579 26 C 2 dxy Ryd( 3d) 0.00102 2.15735 27 C 2 dxz Ryd( 3d) 0.00053 1.66499 28 C 2 dyz Ryd( 3d) 0.00062 1.66573 29 C 2 dx2y2 Ryd( 3d) 0.00083 2.15664 30 C 2 dz2 Ryd( 3d) 0.00037 2.08373 31 C 3 S Cor( 1S) 1.99899 -10.23319 32 C 3 S Val( 2S) 0.90208 -0.32838 33 C 3 S Ryd( 3S) 0.00054 0.88785 34 C 3 S Ryd( 4S) 0.00005 4.05881 35 C 3 px Val( 2p) 1.09498 -0.22443 36 C 3 px Ryd( 3p) 0.00505 0.98900 37 C 3 py Val( 2p) 1.06977 -0.22771 38 C 3 py Ryd( 3p) 0.00478 1.00908 39 C 3 pz Val( 2p) 1.05403 -0.27180 40 C 3 pz Ryd( 3p) 0.00026 0.54215 41 C 3 dxy Ryd( 3d) 0.00084 2.25879 42 C 3 dxz Ryd( 3d) 0.00054 1.74182 43 C 3 dyz Ryd( 3d) 0.00036 1.72092 44 C 3 dx2y2 Ryd( 3d) 0.00075 2.32931 45 C 3 dz2 Ryd( 3d) 0.00037 2.18167 46 C 4 S Cor( 1S) 1.99900 -10.20579 47 C 4 S Val( 2S) 0.96150 -0.30652 48 C 4 S Ryd( 3S) 0.00138 0.92871 49 C 4 S Ryd( 4S) 0.00005 4.03382 50 C 4 px Val( 2p) 1.06599 -0.17440 51 C 4 px Ryd( 3p) 0.00413 0.87801 52 C 4 py Val( 2p) 1.11731 -0.18207 53 C 4 py Ryd( 3p) 0.00480 1.00129 54 C 4 pz Val( 2p) 0.93564 -0.26175 55 C 4 pz Ryd( 3p) 0.00047 0.48958 56 C 4 dxy Ryd( 3d) 0.00065 2.26954 57 C 4 dxz Ryd( 3d) 0.00043 1.74580 58 C 4 dyz Ryd( 3d) 0.00033 1.66087 59 C 4 dx2y2 Ryd( 3d) 0.00067 2.31775 60 C 4 dz2 Ryd( 3d) 0.00040 2.15417 61 C 5 S Cor( 1S) 1.99916 -10.20897 62 C 5 S Val( 2S) 0.98936 -0.33989 63 C 5 S Ryd( 3S) 0.00062 1.07038 64 C 5 S Ryd( 4S) 0.00002 3.87598 65 C 5 px Val( 2p) 1.20931 -0.20428 66 C 5 px Ryd( 3p) 0.00560 0.97451 67 C 5 py Val( 2p) 1.04504 -0.18416 68 C 5 py Ryd( 3p) 0.00414 0.55823 69 C 5 pz Val( 2p) 0.96166 -0.24958 70 C 5 pz Ryd( 3p) 0.00038 0.48566 71 C 5 dxy Ryd( 3d) 0.00065 2.24407 72 C 5 dxz Ryd( 3d) 0.00035 1.64021 73 C 5 dyz Ryd( 3d) 0.00037 1.77774 74 C 5 dx2y2 Ryd( 3d) 0.00093 2.21968 75 C 5 dz2 Ryd( 3d) 0.00044 2.13547 76 C 6 S Cor( 1S) 1.99915 -10.21667 77 C 6 S Val( 2S) 0.99800 -0.34742 78 C 6 S Ryd( 3S) 0.00049 1.01002 79 C 6 S Ryd( 4S) 0.00003 3.91060 80 C 6 px Val( 2p) 1.08744 -0.18970 81 C 6 px Ryd( 3p) 0.00431 0.66129 82 C 6 py Val( 2p) 1.16890 -0.19945 83 C 6 py Ryd( 3p) 0.00496 0.86786 84 C 6 pz Val( 2p) 0.87420 -0.24856 85 C 6 pz Ryd( 3p) 0.00028 0.48421 86 C 6 dxy Ryd( 3d) 0.00088 2.19138 87 C 6 dxz Ryd( 3d) 0.00047 1.73707 88 C 6 dyz Ryd( 3d) 0.00039 1.66866 89 C 6 dx2y2 Ryd( 3d) 0.00074 2.20658 90 C 6 dz2 Ryd( 3d) 0.00044 2.10626 91 C 7 S Cor( 1S) 1.99917 -10.20965 92 C 7 S Val( 2S) 0.98977 -0.34078 93 C 7 S Ryd( 3S) 0.00061 1.01896 94 C 7 S Ryd( 4S) 0.00002 3.91431 95 C 7 px Val( 2p) 1.08783 -0.19125 96 C 7 px Ryd( 3p) 0.00481 0.66475 97 C 7 py Val( 2p) 1.16441 -0.19763 98 C 7 py Ryd( 3p) 0.00522 0.86767 99 C 7 pz Val( 2p) 0.96507 -0.24901 100 C 7 pz Ryd( 3p) 0.00042 0.48587 101 C 7 dxy Ryd( 3d) 0.00083 2.19695 102 C 7 dxz Ryd( 3d) 0.00037 1.74258 103 C 7 dyz Ryd( 3d) 0.00037 1.67453 104 C 7 dx2y2 Ryd( 3d) 0.00071 2.21020 105 C 7 dz2 Ryd( 3d) 0.00044 2.11496 106 C 8 S Cor( 1S) 1.99909 -10.21752 107 C 8 S Val( 2S) 0.97366 -0.33930 108 C 8 S Ryd( 3S) 0.00056 1.01947 109 C 8 S Ryd( 4S) 0.00004 3.91941 110 C 8 px Val( 2p) 1.20304 -0.21487 111 C 8 px Ryd( 3p) 0.00466 0.97840 112 C 8 py Val( 2p) 1.04705 -0.19209 113 C 8 py Ryd( 3p) 0.00361 0.63909 114 C 8 pz Val( 2p) 0.92084 -0.25888 115 C 8 pz Ryd( 3p) 0.00046 0.48197 116 C 8 dxy Ryd( 3d) 0.00064 2.25649 117 C 8 dxz Ryd( 3d) 0.00029 1.63844 118 C 8 dyz Ryd( 3d) 0.00052 1.77025 119 C 8 dx2y2 Ryd( 3d) 0.00091 2.21181 120 C 8 dz2 Ryd( 3d) 0.00045 2.13211 121 H 9 S Val( 1S) 0.74170 -0.04907 122 H 9 S Ryd( 2S) 0.00087 0.49754 123 H 10 S Val( 1S) 0.72904 -0.02255 124 H 10 S Ryd( 2S) 0.00060 0.43962 125 H 11 S Val( 1S) 0.73110 -0.02509 126 H 11 S Ryd( 2S) 0.00064 0.43769 127 H 12 S Val( 1S) 0.73358 -0.02773 128 H 12 S Ryd( 2S) 0.00064 0.43201 129 H 13 S Val( 1S) 0.81172 0.12352 130 H 13 S Ryd( 2S) 0.00330 0.61076 131 C 14 S Cor( 1S) 1.99899 -10.23510 132 C 14 S Val( 2S) 0.90287 -0.33034 133 C 14 S Ryd( 3S) 0.00054 0.88349 134 C 14 S Ryd( 4S) 0.00005 4.05760 135 C 14 px Val( 2p) 1.09553 -0.22634 136 C 14 px Ryd( 3p) 0.00509 0.99120 137 C 14 py Val( 2p) 1.06996 -0.22819 138 C 14 py Ryd( 3p) 0.00476 1.01045 139 C 14 pz Val( 2p) 1.05049 -0.27297 140 C 14 pz Ryd( 3p) 0.00026 0.53705 141 C 14 dxy Ryd( 3d) 0.00086 2.26440 142 C 14 dxz Ryd( 3d) 0.00055 1.74026 143 C 14 dyz Ryd( 3d) 0.00035 1.71716 144 C 14 dx2y2 Ryd( 3d) 0.00074 2.32752 145 C 14 dz2 Ryd( 3d) 0.00037 2.17678 146 C 15 S Cor( 1S) 1.99908 -10.21920 147 C 15 S Val( 2S) 0.97153 -0.33916 148 C 15 S Ryd( 3S) 0.00054 1.01711 149 C 15 S Ryd( 4S) 0.00004 3.92089 150 C 15 px Val( 2p) 1.19846 -0.21524 151 C 15 px Ryd( 3p) 0.00464 0.98318 152 C 15 py Val( 2p) 1.04818 -0.19398 153 C 15 py Ryd( 3p) 0.00352 0.63107 154 C 15 pz Val( 2p) 0.91746 -0.26071 155 C 15 pz Ryd( 3p) 0.00044 0.48145 156 C 15 dxy Ryd( 3d) 0.00063 2.25413 157 C 15 dxz Ryd( 3d) 0.00029 1.63608 158 C 15 dyz Ryd( 3d) 0.00052 1.76830 159 C 15 dx2y2 Ryd( 3d) 0.00089 2.21175 160 C 15 dz2 Ryd( 3d) 0.00045 2.13387 161 C 16 S Cor( 1S) 1.99916 -10.21088 162 C 16 S Val( 2S) 0.98951 -0.34185 163 C 16 S Ryd( 3S) 0.00061 1.01858 164 C 16 S Ryd( 4S) 0.00002 3.90896 165 C 16 px Val( 2p) 1.08766 -0.19251 166 C 16 px Ryd( 3p) 0.00480 0.66312 167 C 16 py Val( 2p) 1.16449 -0.19906 168 C 16 py Ryd( 3p) 0.00524 0.86541 169 C 16 pz Val( 2p) 0.96554 -0.25032 170 C 16 pz Ryd( 3p) 0.00042 0.48479 171 C 16 dxy Ryd( 3d) 0.00083 2.19479 172 C 16 dxz Ryd( 3d) 0.00037 1.74129 173 C 16 dyz Ryd( 3d) 0.00037 1.67304 174 C 16 dx2y2 Ryd( 3d) 0.00071 2.21013 175 C 16 dz2 Ryd( 3d) 0.00044 2.11233 176 C 17 S Cor( 1S) 1.99915 -10.21841 177 C 17 S Val( 2S) 0.99843 -0.34915 178 C 17 S Ryd( 3S) 0.00048 1.00945 179 C 17 S Ryd( 4S) 0.00003 3.90806 180 C 17 px Val( 2p) 1.08744 -0.19112 181 C 17 px Ryd( 3p) 0.00432 0.65988 182 C 17 py Val( 2p) 1.16902 -0.20096 183 C 17 py Ryd( 3p) 0.00495 0.86643 184 C 17 pz Val( 2p) 0.87112 -0.24997 185 C 17 pz Ryd( 3p) 0.00028 0.48291 186 C 17 dxy Ryd( 3d) 0.00088 2.18980 187 C 17 dxz Ryd( 3d) 0.00047 1.73548 188 C 17 dyz Ryd( 3d) 0.00039 1.66701 189 C 17 dx2y2 Ryd( 3d) 0.00074 2.20503 190 C 17 dz2 Ryd( 3d) 0.00044 2.10467 191 C 18 S Cor( 1S) 1.99916 -10.21054 192 C 18 S Val( 2S) 0.98983 -0.34151 193 C 18 S Ryd( 3S) 0.00061 1.06892 194 C 18 S Ryd( 4S) 0.00002 3.87494 195 C 18 px Val( 2p) 1.20965 -0.20571 196 C 18 px Ryd( 3p) 0.00561 0.97325 197 C 18 py Val( 2p) 1.04494 -0.18549 198 C 18 py Ryd( 3p) 0.00414 0.55688 199 C 18 pz Val( 2p) 0.95936 -0.25090 200 C 18 pz Ryd( 3p) 0.00037 0.48447 201 C 18 dxy Ryd( 3d) 0.00065 2.24383 202 C 18 dxz Ryd( 3d) 0.00035 1.63872 203 C 18 dyz Ryd( 3d) 0.00037 1.77621 204 C 18 dx2y2 Ryd( 3d) 0.00093 2.21821 205 C 18 dz2 Ryd( 3d) 0.00044 2.13383 206 C 19 S Cor( 1S) 1.99899 -10.20680 207 C 19 S Val( 2S) 0.96172 -0.30768 208 C 19 S Ryd( 3S) 0.00138 0.92801 209 C 19 S Ryd( 4S) 0.00005 4.03249 210 C 19 px Val( 2p) 1.06549 -0.17540 211 C 19 px Ryd( 3p) 0.00413 0.87726 212 C 19 py Val( 2p) 1.11805 -0.18322 213 C 19 py Ryd( 3p) 0.00481 1.00429 214 C 19 pz Val( 2p) 0.93460 -0.26270 215 C 19 pz Ryd( 3p) 0.00049 0.48895 216 C 19 dxy Ryd( 3d) 0.00064 2.26937 217 C 19 dxz Ryd( 3d) 0.00042 1.74420 218 C 19 dyz Ryd( 3d) 0.00034 1.65964 219 C 19 dx2y2 Ryd( 3d) 0.00067 2.31700 220 C 19 dz2 Ryd( 3d) 0.00040 2.15406 221 H 20 S Val( 1S) 0.81076 0.12332 222 H 20 S Ryd( 2S) 0.00329 0.60929 223 H 21 S Val( 1S) 0.73308 -0.02861 224 H 21 S Ryd( 2S) 0.00063 0.43094 225 H 22 S Val( 1S) 0.73065 -0.02616 226 H 22 S Ryd( 2S) 0.00064 0.43659 227 H 23 S Val( 1S) 0.72851 -0.02339 228 H 23 S Ryd( 2S) 0.00060 0.43828 229 H 24 S Val( 1S) 0.74850 -0.04831 230 H 24 S Ryd( 2S) 0.00074 0.52164 231 H 25 S Val( 1S) 0.74128 -0.04943 232 H 25 S Ryd( 2S) 0.00054 0.61189 233 H 26 S Val( 1S) 0.71066 -0.05396 234 H 26 S Ryd( 2S) 0.00057 0.52272 235 H 27 S Val( 1S) 0.71066 -0.05396 236 H 27 S Ryd( 2S) 0.00057 0.52272 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 14 1 low occupancy (<1.9990e) core orbital found on C 19 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.72800 1.99933 4.72077 0.00790 6.72800 C 2 0.30856 1.99922 3.67989 0.01234 5.69144 C 3 -0.13341 1.99899 4.12088 0.01354 6.13341 C 4 -0.09274 1.99900 4.08044 0.01331 6.09274 C 5 -0.21802 1.99916 4.20537 0.01349 6.21802 C 6 -0.14067 1.99915 4.12854 0.01298 6.14067 C 7 -0.22005 1.99917 4.20708 0.01380 6.22005 C 8 -0.15579 1.99909 4.14458 0.01213 6.15579 H 9 0.25742 0.00000 0.74170 0.00087 0.74258 H 10 0.27035 0.00000 0.72904 0.00060 0.72965 H 11 0.26826 0.00000 0.73110 0.00064 0.73174 H 12 0.26578 0.00000 0.73358 0.00064 0.73422 H 13 0.18498 0.00000 0.81172 0.00330 0.81502 C 14 -0.13140 1.99899 4.11885 0.01356 6.13140 C 15 -0.14668 1.99908 4.13564 0.01197 6.14668 C 16 -0.22017 1.99916 4.20720 0.01381 6.22017 C 17 -0.13813 1.99915 4.12600 0.01298 6.13813 C 18 -0.21642 1.99916 4.20378 0.01348 6.21642 C 19 -0.09217 1.99899 4.07986 0.01332 6.09217 H 20 0.18595 0.00000 0.81076 0.00329 0.81405 H 21 0.26628 0.00000 0.73308 0.00063 0.73372 H 22 0.26871 0.00000 0.73065 0.00064 0.73129 H 23 0.27088 0.00000 0.72851 0.00060 0.72912 H 24 0.25076 0.00000 0.74850 0.00074 0.74924 H 25 0.25818 0.00000 0.74128 0.00054 0.74182 H 26 0.28877 0.00000 0.71066 0.00057 0.71123 H 27 0.28877 0.00000 0.71066 0.00057 0.71123 ======================================================================= * Total * 1.00000 27.98764 67.82013 0.19224 96.00000 Natural Population -------------------------------------------------------- Core 27.98764 ( 99.9558% of 28) Valence 67.82013 ( 99.7355% of 68) Natural Minimal Basis 95.80776 ( 99.7998% of 96) Natural Rydberg Basis 0.19224 ( 0.2002% of 96) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.61) C 2 [core]2S( 0.98)2p( 2.70)3p( 0.01) C 3 [core]2S( 0.90)2p( 3.22)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.12)3p( 0.01) C 5 [core]2S( 0.99)2p( 3.22)3p( 0.01) C 6 [core]2S( 1.00)2p( 3.13)3p( 0.01) C 7 [core]2S( 0.99)2p( 3.22)3p( 0.01) C 8 [core]2S( 0.97)2p( 3.17)3p( 0.01) H 9 1S( 0.74) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) H 13 1S( 0.81) C 14 [core]2S( 0.90)2p( 3.22)3p( 0.01) C 15 [core]2S( 0.97)2p( 3.16)3p( 0.01) C 16 [core]2S( 0.99)2p( 3.22)3p( 0.01) C 17 [core]2S( 1.00)2p( 3.13)3p( 0.01) C 18 [core]2S( 0.99)2p( 3.21)3p( 0.01) C 19 [core]2S( 0.96)2p( 3.12)3p( 0.01) H 20 1S( 0.81) H 21 1S( 0.73) H 22 1S( 0.73) H 23 1S( 0.73) H 24 1S( 0.75) H 25 1S( 0.74) H 26 1S( 0.71) H 27 1S( 0.71) 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 89.25372 6.74628 14 28 0 6 6 7 0.49 2(2) 1.90 89.25372 6.74628 14 28 0 6 6 7 0.49 3(1) 1.80 89.25372 6.74628 14 28 0 6 6 7 0.49 4(2) 1.80 89.25372 6.74628 14 28 0 6 6 7 0.49 5(1) 1.70 89.25372 6.74628 14 28 0 6 6 7 0.49 6(2) 1.70 89.25372 6.74628 14 28 0 6 6 7 0.49 7(1) 1.60 91.97397 4.02603 14 32 0 2 2 7 0.41 8(2) 1.60 91.97397 4.02603 14 32 0 2 2 7 0.41 9(1) 1.50 92.83941 3.16059 14 34 0 0 0 7 0.47 10(2) 1.50 92.40700 3.59300 14 33 0 1 1 7 0.47 11(3) 1.50 92.37331 3.62669 14 33 0 1 1 7 0.49 12(4) 1.50 91.97397 4.02603 14 32 0 2 2 7 0.41 13(5) 1.50 92.40700 3.59300 14 33 0 1 1 7 0.47 14(6) 1.50 92.37331 3.62669 14 33 0 1 1 7 0.49 15(7) 1.50 91.97397 4.02603 14 32 0 2 2 7 0.41 16(8) 1.50 92.40700 3.59300 14 33 0 1 1 7 0.47 17(9) 1.50 92.37331 3.62669 14 33 0 1 1 7 0.49 18(1) 1.50 92.83941 3.16059 14 34 0 0 0 7 0.47 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 14 1 low occupancy (<1.9990e) core orbital found on C 19 -------------------------------------------------------- Core 27.98763 ( 99.956% of 28) Valence Lewis 64.85178 ( 95.370% of 68) ================== ============================ Total Lewis 92.83941 ( 96.708% of 96) ----------------------------------------------------- Valence non-Lewis 3.02007 ( 3.146% of 96) Rydberg non-Lewis 0.14052 ( 0.146% of 96) ================== ============================ Total non-Lewis 3.16059 ( 3.292% of 96) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99022) BD ( 1) C 1 - C 2 ( 48.08%) 0.6934* C 1 s( 24.67%)p 3.05( 75.27%)d 0.00( 0.06%) 0.0002 0.4966 -0.0114 -0.0001 0.8675 0.0094 -0.0046 0.0046 -0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0216 -0.0119 ( 51.92%) 0.7205* C 2 s( 33.46%)p 1.99( 66.50%)d 0.00( 0.05%) -0.0001 0.5784 -0.0005 0.0000 -0.8155 0.0005 -0.0004 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0186 -0.0108 2. (1.98589) BD ( 1) C 1 - H 25 ( 62.92%) 0.7932* C 1 s( 25.68%)p 2.89( 74.26%)d 0.00( 0.06%) -0.0000 0.5068 0.0002 -0.0001 -0.2852 -0.0204 0.8128 -0.0150 0.0000 -0.0000 -0.0106 -0.0000 -0.0000 -0.0175 -0.0116 ( 37.08%) 0.6090* H 25 s(100.00%) 1.0000 0.0001 3. (1.96203) BD ( 1) C 1 - H 26 ( 63.94%) 0.7996* C 1 s( 24.80%)p 3.03( 75.14%)d 0.00( 0.06%) -0.0001 0.4980 0.0041 0.0001 -0.2868 -0.0185 -0.4112 0.0107 -0.7069 0.0018 0.0057 0.0069 0.0175 -0.0041 0.0132 ( 36.06%) 0.6005* H 26 s(100.00%) 1.0000 0.0004 4. (1.96203) BD ( 1) C 1 - H 27 ( 63.94%) 0.7996* C 1 s( 24.80%)p 3.03( 75.14%)d 0.00( 0.06%) -0.0001 0.4980 0.0041 0.0001 -0.2868 -0.0185 -0.4112 0.0107 0.7069 -0.0018 0.0057 -0.0069 -0.0175 -0.0041 0.0132 ( 36.06%) 0.6005* H 27 s(100.00%) 1.0000 0.0004 5. (1.98214) BD ( 1) C 2 - C 3 ( 50.12%) 0.7080* C 2 s( 33.25%)p 2.01( 66.70%)d 0.00( 0.05%) -0.0000 0.5766 -0.0006 0.0001 0.4092 -0.0089 -0.7067 0.0006 0.0000 0.0000 -0.0176 0.0000 0.0000 -0.0095 -0.0109 ( 49.88%) 0.7062* C 3 s( 29.53%)p 2.38( 70.42%)d 0.00( 0.05%) -0.0001 0.5434 0.0013 -0.0021 -0.4199 0.0037 0.7264 -0.0148 0.0000 0.0000 -0.0155 0.0000 0.0000 -0.0095 -0.0116 6. (1.98188) BD ( 1) C 2 - C 14 ( 50.05%) 0.7075* C 2 s( 33.25%)p 2.01( 66.70%)d 0.00( 0.05%) -0.0000 0.5767 0.0000 0.0001 0.4086 -0.0089 0.7071 -0.0006 0.0000 0.0000 0.0177 0.0000 0.0000 -0.0095 -0.0106 ( 49.95%) 0.7067* C 14 s( 29.55%)p 2.38( 70.40%)d 0.00( 0.05%) -0.0001 0.5436 0.0013 -0.0022 -0.4197 0.0031 -0.7263 0.0147 0.0000 0.0000 0.0154 0.0000 0.0000 -0.0095 -0.0115 7. (1.97835) BD ( 1) C 3 - C 4 ( 51.67%) 0.7188* C 3 s( 34.94%)p 1.86( 65.02%)d 0.00( 0.04%) -0.0002 0.5911 -0.0002 0.0012 0.8060 0.0022 0.0238 0.0031 0.0000 0.0000 0.0011 0.0000 0.0000 0.0163 -0.0115 ( 48.33%) 0.6952* C 4 s( 34.01%)p 1.94( 65.94%)d 0.00( 0.05%) -0.0002 0.5831 -0.0084 0.0022 -0.8117 -0.0108 0.0209 0.0087 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0170 -0.0131 8. (1.97964) BD ( 1) C 3 - C 8 ( 51.78%) 0.7196* C 3 s( 35.49%)p 1.82( 64.47%)d 0.00( 0.04%) -0.0002 0.5957 -0.0021 0.0008 -0.4166 -0.0074 -0.6864 0.0005 0.0000 0.0000 0.0141 0.0000 0.0000 -0.0076 -0.0109 ( 48.22%) 0.6944* C 8 s( 33.96%)p 1.94( 66.00%)d 0.00( 0.05%) -0.0000 0.5827 -0.0071 0.0016 0.3922 -0.0110 0.7112 0.0161 0.0000 0.0000 0.0160 0.0000 0.0000 -0.0086 -0.0126 9. (1.56031) BD ( 2) C 3 - C 8 ( 55.81%) 0.7470* C 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0040 0.0000 -0.0069 -0.0091 0.0000 0.0000 ( 44.19%) 0.6648* 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 0.9998 0.0030 0.0000 0.0173 0.0118 0.0000 0.0000 10. (1.98026) BD ( 1) C 4 - C 5 ( 50.50%) 0.7106* C 4 s( 35.09%)p 1.85( 64.88%)d 0.00( 0.03%) -0.0002 0.5922 -0.0114 0.0001 0.4073 0.0308 -0.6942 0.0033 0.0000 0.0000 -0.0117 0.0000 0.0000 -0.0094 -0.0101 ( 49.50%) 0.7036* C 5 s( 34.33%)p 1.91( 65.63%)d 0.00( 0.04%) 0.0000 0.5859 -0.0082 0.0006 -0.3968 0.0202 0.7055 0.0260 0.0000 0.0000 -0.0154 0.0000 0.0000 -0.0069 -0.0113 11. (1.65122) BD ( 2) C 4 - C 5 ( 49.06%) 0.7005* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0026 0.0000 0.0000 -0.0179 0.0000 0.0000 ( 50.94%) 0.7137* 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 0.9998 -0.0081 0.0000 -0.0183 0.0078 0.0000 0.0000 12. (1.90057) BD ( 1) C 4 - H 13 ( 60.01%) 0.7747* C 4 s( 30.85%)p 2.24( 69.11%)d 0.00( 0.04%) 0.0007 0.5553 0.0116 -0.0019 0.4169 0.0112 0.7186 -0.0272 0.0000 0.0000 0.0146 0.0000 0.0000 -0.0090 -0.0112 ( 39.99%) 0.6324* H 13 s(100.00%) 0.9999 -0.0107 13. (1.98435) BD ( 1) C 5 - C 6 ( 50.05%) 0.7075* C 5 s( 34.43%)p 1.90( 65.53%)d 0.00( 0.04%) -0.0000 0.5867 -0.0082 0.0001 -0.3921 0.0211 -0.7073 -0.0293 0.0000 0.0000 0.0161 0.0000 0.0000 -0.0069 -0.0114 ( 49.95%) 0.7068* C 6 s( 34.51%)p 1.90( 65.44%)d 0.00( 0.04%) -0.0000 0.5874 -0.0080 0.0004 0.4162 0.0353 0.6928 -0.0037 0.0000 0.0000 0.0140 0.0000 0.0000 -0.0106 -0.0114 14. (1.98362) BD ( 1) C 5 - H 12 ( 63.34%) 0.7959* C 5 s( 31.20%)p 2.20( 68.74%)d 0.00( 0.05%) -0.0003 0.5585 0.0126 -0.0006 0.8290 -0.0150 0.0031 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0195 -0.0122 ( 36.66%) 0.6054* H 12 s(100.00%) 1.0000 0.0015 15. (1.98468) BD ( 1) C 6 - C 7 ( 49.95%) 0.7067* C 6 s( 34.52%)p 1.90( 65.44%)d 0.00( 0.04%) -0.0000 0.5875 -0.0075 0.0006 -0.8081 -0.0142 -0.0121 -0.0325 0.0000 0.0000 -0.0023 0.0000 0.0000 0.0174 -0.0114 ( 50.05%) 0.7075* C 7 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) -0.0000 0.5869 -0.0076 0.0005 0.8085 0.0154 -0.0114 -0.0332 0.0000 0.0000 0.0024 0.0000 0.0000 0.0173 -0.0115 16. (1.56261) BD ( 2) C 6 - C 7 ( 46.46%) 0.6816* 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 -0.0097 0.0000 -0.0193 0.0120 0.0000 0.0000 ( 53.54%) 0.7317* C 7 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 -0.0110 0.0000 0.0154 0.0140 0.0000 0.0000 17. (1.98396) BD ( 1) C 6 - H 11 ( 63.47%) 0.7967* C 6 s( 30.93%)p 2.23( 69.02%)d 0.00( 0.05%) 0.0003 -0.5560 -0.0121 0.0008 -0.4145 0.0083 0.7198 -0.0140 0.0000 0.0000 0.0173 0.0000 0.0000 0.0100 0.0123 ( 36.53%) 0.6044* H 11 s(100.00%) -1.0000 -0.0016 18. (1.98216) BD ( 1) C 7 - C 8 ( 49.26%) 0.7018* C 7 s( 34.24%)p 1.92( 65.71%)d 0.00( 0.04%) -0.0000 0.5851 -0.0093 0.0004 -0.4143 -0.0363 0.6958 -0.0035 0.0000 0.0000 -0.0137 0.0000 0.0000 -0.0109 -0.0116 ( 50.74%) 0.7123* C 8 s( 35.24%)p 1.84( 64.72%)d 0.00( 0.04%) -0.0001 0.5936 -0.0088 0.0001 0.3915 -0.0221 -0.7020 -0.0261 0.0000 0.0000 -0.0154 0.0000 0.0000 -0.0054 -0.0107 19. (1.98374) BD ( 1) C 7 - H 10 ( 63.55%) 0.7972* C 7 s( 31.27%)p 2.20( 68.67%)d 0.00( 0.05%) 0.0003 -0.5591 -0.0130 0.0006 0.4154 -0.0086 0.7169 -0.0131 0.0000 0.0000 -0.0168 0.0000 0.0000 0.0096 0.0122 ( 36.45%) 0.6037* H 10 s(100.00%) -1.0000 -0.0014 20. (1.98211) BD ( 1) C 8 - H 9 ( 62.91%) 0.7931* C 8 s( 30.75%)p 2.25( 69.19%)d 0.00( 0.06%) 0.0003 -0.5544 -0.0121 0.0012 0.8316 -0.0130 -0.0051 0.0155 0.0000 0.0000 0.0012 0.0000 0.0000 -0.0198 0.0125 ( 37.09%) 0.6091* H 9 s(100.00%) -1.0000 -0.0012 21. (1.97970) BD ( 1) C 14 - C 15 ( 51.75%) 0.7194* C 14 s( 35.47%)p 1.82( 64.49%)d 0.00( 0.04%) -0.0002 0.5956 -0.0022 0.0008 -0.4167 -0.0073 0.6865 -0.0006 0.0000 0.0000 -0.0143 0.0000 0.0000 -0.0077 -0.0110 ( 48.25%) 0.6946* C 15 s( 33.83%)p 1.95( 66.13%)d 0.00( 0.05%) -0.0000 0.5816 -0.0072 0.0016 0.3936 -0.0104 -0.7114 -0.0152 0.0000 0.0000 -0.0159 0.0000 0.0000 -0.0087 -0.0126 22. (1.55338) BD ( 2) C 14 - C 15 ( 55.83%) 0.7472* C 14 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0037 0.0000 -0.0074 0.0086 0.0000 0.0000 ( 44.17%) 0.6646* C 15 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 0.9998 0.0036 0.0000 0.0170 -0.0119 0.0000 0.0000 23. (1.97812) BD ( 1) C 14 - C 19 ( 51.71%) 0.7191* C 14 s( 34.93%)p 1.86( 65.03%)d 0.00( 0.04%) -0.0002 0.5910 -0.0002 0.0012 0.8060 0.0022 -0.0236 -0.0033 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0163 -0.0115 ( 48.29%) 0.6949* C 19 s( 33.98%)p 1.94( 65.97%)d 0.00( 0.05%) -0.0002 0.5829 -0.0086 0.0022 -0.8118 -0.0108 -0.0206 -0.0089 0.0000 0.0000 0.0005 0.0000 0.0000 0.0171 -0.0131 24. (1.98184) BD ( 1) C 15 - C 16 ( 50.78%) 0.7126* C 15 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) -0.0001 0.5941 -0.0082 0.0001 0.3910 -0.0218 0.7018 0.0258 0.0000 0.0000 0.0153 0.0000 0.0000 -0.0052 -0.0107 ( 49.22%) 0.7016* C 16 s( 34.23%)p 1.92( 65.72%)d 0.00( 0.04%) -0.0000 0.5850 -0.0093 0.0003 -0.4143 -0.0361 -0.6959 0.0036 0.0000 0.0000 0.0137 0.0000 0.0000 -0.0109 -0.0116 25. (1.97936) BD ( 1) C 15 - H 24 ( 62.59%) 0.7911* C 15 s( 30.81%)p 2.24( 69.14%)d 0.00( 0.05%) 0.0003 -0.5549 -0.0116 0.0013 0.8312 -0.0135 0.0069 -0.0181 0.0000 0.0000 -0.0011 0.0000 0.0000 -0.0195 0.0124 ( 37.41%) 0.6116* H 24 s(100.00%) -1.0000 -0.0014 26. (1.98456) BD ( 1) C 16 - C 17 ( 50.05%) 0.7075* C 16 s( 34.44%)p 1.90( 65.52%)d 0.00( 0.04%) -0.0000 0.5868 -0.0077 0.0004 0.8085 0.0154 0.0113 0.0332 0.0000 0.0000 -0.0024 0.0000 0.0000 0.0173 -0.0115 ( 49.95%) 0.7068* C 17 s( 34.52%)p 1.90( 65.43%)d 0.00( 0.04%) -0.0000 0.5875 -0.0074 0.0006 -0.8080 -0.0141 0.0121 0.0325 0.0000 0.0000 0.0023 0.0000 0.0000 0.0174 -0.0114 27. (1.56350) BD ( 2) C 16 - C 17 ( 53.66%) 0.7326* C 16 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 -0.0109 0.0000 0.0153 -0.0141 0.0000 0.0000 ( 46.34%) 0.6807* C 17 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 -0.0097 0.0000 -0.0193 -0.0120 0.0000 0.0000 28. (1.98373) BD ( 1) C 16 - H 23 ( 63.58%) 0.7974* C 16 s( 31.29%)p 2.19( 68.65%)d 0.00( 0.05%) -0.0003 0.5593 0.0130 -0.0006 -0.4154 0.0087 0.7168 -0.0130 0.0000 0.0000 -0.0168 0.0000 0.0000 -0.0096 -0.0122 ( 36.42%) 0.6035* H 23 s(100.00%) 1.0000 0.0014 29. (1.98442) BD ( 1) C 17 - C 18 ( 49.96%) 0.7068* C 17 s( 34.51%)p 1.90( 65.45%)d 0.00( 0.04%) -0.0000 0.5874 -0.0081 0.0004 0.4162 0.0353 -0.6928 0.0038 0.0000 0.0000 -0.0141 0.0000 0.0000 -0.0106 -0.0114 ( 50.04%) 0.7074* C 18 s( 34.40%)p 1.91( 65.55%)d 0.00( 0.04%) -0.0000 0.5865 -0.0083 0.0001 -0.3922 0.0212 0.7074 0.0294 0.0000 0.0000 -0.0161 0.0000 0.0000 -0.0069 -0.0115 30. (1.98394) BD ( 1) C 17 - H 22 ( 63.49%) 0.7968* C 17 s( 30.93%)p 2.23( 69.01%)d 0.00( 0.05%) -0.0003 0.5560 0.0121 -0.0008 0.4145 -0.0083 0.7198 -0.0140 0.0000 0.0000 0.0173 0.0000 0.0000 -0.0100 -0.0123 ( 36.51%) 0.6042* H 22 s(100.00%) 1.0000 0.0016 31. (1.98026) BD ( 1) C 18 - C 19 ( 49.52%) 0.7037* C 18 s( 34.34%)p 1.91( 65.62%)d 0.00( 0.04%) 0.0000 0.5859 -0.0081 0.0007 -0.3969 0.0203 -0.7054 -0.0259 0.0000 0.0000 0.0154 0.0000 0.0000 -0.0068 -0.0113 ( 50.48%) 0.7105* C 19 s( 35.07%)p 1.85( 64.90%)d 0.00( 0.03%) -0.0002 0.5921 -0.0115 0.0001 0.4072 0.0309 0.6944 -0.0034 0.0000 0.0000 0.0117 0.0000 0.0000 -0.0095 -0.0101 32. (1.65266) BD ( 2) C 18 - C 19 ( 50.89%) 0.7133* C 18 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 0.9998 -0.0081 0.0000 -0.0183 -0.0079 0.0000 0.0000 ( 49.11%) 0.7008* C 19 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0027 0.0000 -0.0001 0.0180 0.0000 0.0000 33. (1.98360) BD ( 1) C 18 - H 21 ( 63.37%) 0.7960* C 18 s( 31.22%)p 2.20( 68.73%)d 0.00( 0.05%) -0.0003 0.5586 0.0126 -0.0006 0.8289 -0.0151 -0.0031 0.0022 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0195 -0.0122 ( 36.63%) 0.6052* H 21 s(100.00%) 1.0000 0.0015 34. (1.90093) BD ( 1) C 19 - H 20 ( 60.08%) 0.7751* C 19 s( 30.90%)p 2.23( 69.05%)d 0.00( 0.04%) -0.0007 -0.5558 -0.0116 0.0019 -0.4166 -0.0111 0.7184 -0.0273 0.0000 0.0000 0.0145 0.0000 0.0000 0.0090 0.0111 ( 39.92%) 0.6318* H 20 s(100.00%) -0.9999 0.0106 35. (1.99933) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 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 36. (1.99922) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -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 37. (1.99899) CR ( 1) C 3 s(100.00%) 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 38. (1.99899) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 0.0000 -0.0004 -0.0000 -0.0006 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99916) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 40. (1.99915) 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 41. (1.99917) CR ( 1) C 7 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 42. (1.99909) 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 43. (1.99898) CR ( 1) C 14 s(100.00%) 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 44. (1.99908) CR ( 1) C 15 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 45. (1.99917) CR ( 1) C 16 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 46. (1.99915) CR ( 1) C 17 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 47. (1.99916) CR ( 1) C 18 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 48. (1.99898) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 0.0000 -0.0004 -0.0000 0.0006 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (0.63327) LP*( 1) C 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0122 0.0000 0.0100 -0.0000 0.0000 0.0000 50. (0.00203) RY*( 1) C 1 s( 0.02%)p99.99( 93.19%)d99.99( 6.79%) 0.0000 -0.0065 0.0125 -0.0008 -0.0008 -0.0535 0.0247 0.9636 -0.0000 0.0000 0.2565 0.0000 0.0000 0.0294 0.0348 51. (0.00048) RY*( 2) C 1 s( 13.14%)p 6.53( 85.80%)d 0.08( 1.06%) -0.0000 -0.0214 0.3587 -0.0476 0.0251 -0.9250 -0.0009 -0.0421 0.0000 -0.0000 -0.0621 -0.0000 -0.0000 0.0821 0.0000 52. (0.00035) RY*( 3) C 1 s( 0.00%)p 1.00( 54.73%)d 0.83( 45.27%) 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0111 0.7397 -0.0000 0.6638 0.1099 -0.0000 0.0000 53. (0.00005) RY*( 4) C 1 s( 35.58%)p 0.30( 10.82%)d 1.51( 53.60%) 54. (0.00005) RY*( 5) C 1 s( 0.00%)p 1.00( 39.78%)d 1.51( 60.22%) 55. (0.00002) RY*( 6) C 1 s( 3.79%)p 0.19( 0.73%)d25.22( 95.49%) 56. (0.00002) RY*( 7) C 1 s( 49.66%)p 0.17( 8.42%)d 0.84( 41.92%) 57. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 5.56%)d16.98( 94.44%) 58. (0.00001) RY*( 9) C 1 s( 97.65%)p 0.01( 0.83%)d 0.02( 1.51%) 59. (0.00001) RY*(10) C 1 s( 0.20%)p 1.58( 0.32%)d99.99( 99.47%) 60. (0.00509) RY*( 1) C 2 s( 0.14%)p99.99( 94.84%)d35.47( 5.02%) -0.0000 -0.0095 0.0364 0.0009 -0.0126 -0.9731 0.0002 0.0365 -0.0000 -0.0000 -0.0073 -0.0000 -0.0000 -0.2237 0.0102 61. (0.00287) RY*( 2) C 2 s( 0.11%)p99.99( 93.33%)d59.32( 6.56%) -0.0000 0.0000 0.0332 0.0008 -0.0006 -0.0355 -0.0073 -0.9654 -0.0000 -0.0000 0.2558 -0.0000 -0.0000 -0.0057 0.0110 62. (0.00121) RY*( 3) C 2 s( 0.00%)p 1.00( 65.19%)d 0.53( 34.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.8074 0.0000 -0.5823 -0.0949 0.0000 0.0000 63. (0.00061) RY*( 4) C 2 s( 0.00%)p 1.00( 1.08%)d91.40( 98.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 0.1040 0.0000 -0.0178 0.9944 0.0000 0.0000 64. (0.00038) RY*( 5) C 2 s( 77.66%)p 0.03( 1.97%)d 0.26( 20.37%) -0.0000 0.0033 0.8812 0.0049 0.0027 0.0078 -0.0105 0.1398 0.0000 0.0000 0.4107 0.0000 0.0000 0.1248 0.1395 65. (0.00025) RY*( 6) C 2 s( 18.50%)p 0.26( 4.75%)d 4.15( 76.76%) 0.0000 0.0000 0.4299 -0.0102 0.0020 -0.0050 0.0214 -0.2168 -0.0000 -0.0000 -0.8720 -0.0000 -0.0000 0.0844 -0.0048 66. (0.00008) RY*( 7) C 2 s( 0.00%)p 1.00( 33.74%)d 1.96( 66.26%) 67. (0.00006) RY*( 8) C 2 s( 1.48%)p 3.42( 5.06%)d63.09( 93.46%) 68. (0.00001) RY*( 9) C 2 s( 99.88%)p 0.00( 0.00%)d 0.00( 0.11%) 69. (0.00002) RY*(10) C 2 s( 2.27%)p 0.07( 0.15%)d42.89( 97.58%) 70. (0.00528) RY*( 1) C 3 s( 1.24%)p75.98( 94.32%)d 3.57( 4.44%) 0.0000 -0.0007 0.1114 0.0024 -0.0012 -0.9711 0.0085 0.0089 -0.0000 -0.0000 0.0357 -0.0000 -0.0000 0.2073 0.0111 71. (0.00510) RY*( 2) C 3 s( 2.01%)p45.48( 91.34%)d 3.31( 6.66%) 0.0000 0.0060 0.1415 0.0040 -0.0093 0.0413 0.0153 0.9546 0.0000 0.0000 0.2556 0.0000 0.0000 0.0309 0.0174 72. (0.00078) RY*( 3) C 3 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0107 0.0347 0.0000 0.8301 0.5565 0.0000 0.0000 73. (0.00039) RY*( 4) C 3 s( 91.86%)p 0.04( 3.88%)d 0.05( 4.26%) 0.0000 0.0001 0.9584 0.0100 0.0039 0.0820 -0.0020 -0.1790 0.0000 0.0000 0.1408 0.0000 0.0000 -0.1488 0.0259 74. (0.00028) RY*( 5) C 3 s( 0.00%)p 1.00( 54.59%)d 0.83( 45.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0057 0.7388 0.0000 0.3537 -0.5736 0.0000 0.0000 75. (0.00021) RY*( 6) C 3 s( 0.00%)p 1.00( 45.29%)d 1.21( 54.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.6730 0.0000 -0.4311 0.6010 0.0000 0.0000 76. (0.00012) RY*( 7) C 3 s( 4.71%)p 0.77( 3.62%)d19.45( 91.67%) -0.0000 0.0017 0.2119 -0.0472 -0.0150 0.1546 -0.0129 0.1090 0.0000 0.0000 -0.6359 0.0000 0.0000 0.7157 0.0114 77. (0.00009) RY*( 8) C 3 s( 0.40%)p17.07( 6.91%)d99.99( 92.69%) 78. (0.00006) RY*( 9) C 3 s( 77.28%)p 0.00( 0.02%)d 0.29( 22.70%) 79. (0.00001) RY*(10) C 3 s( 22.54%)p 0.00( 0.01%)d 3.44( 77.46%) 80. (0.00499) RY*( 1) C 4 s( 2.13%)p43.94( 93.57%)d 2.02( 4.30%) 0.0000 0.0043 0.1452 0.0141 -0.0021 -0.5592 -0.0305 -0.7887 -0.0000 -0.0000 0.1884 -0.0000 -0.0000 -0.0865 -0.0037 81. (0.00229) RY*( 2) C 4 s( 0.04%)p99.99( 97.63%)d60.59( 2.33%) 0.0000 0.0193 0.0013 -0.0035 0.0289 -0.8141 0.0033 0.5592 -0.0000 -0.0000 -0.1197 -0.0000 -0.0000 -0.0946 -0.0064 82. (0.00093) RY*( 3) C 4 s( 89.58%)p 0.01( 0.98%)d 0.11( 9.45%) 0.0000 0.0070 0.9455 0.0430 -0.0003 0.0449 -0.0106 0.0874 0.0000 0.0000 -0.1079 0.0000 0.0000 0.2723 0.0930 83. (0.00077) RY*( 4) C 4 s( 0.00%)p 1.00( 40.34%)d 1.48( 59.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0070 0.6351 0.0000 -0.7126 0.2980 0.0000 0.0000 84. (0.00034) RY*( 5) C 4 s( 0.00%)p 1.00( 47.30%)d 1.11( 52.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0097 0.6877 0.0000 0.3460 -0.6381 0.0000 0.0000 85. (0.00010) RY*( 6) C 4 s( 7.22%)p 0.26( 1.85%)d12.59( 90.93%) 0.0000 -0.0002 0.2140 0.1626 -0.0241 0.1331 0.0035 -0.0128 -0.0000 -0.0000 -0.2538 -0.0000 -0.0000 -0.9154 0.0836 86. (0.00005) RY*( 7) C 4 s( 75.24%)p 0.00( 0.09%)d 0.33( 24.68%) 87. (0.00005) RY*( 8) C 4 s( 2.07%)p 2.79( 5.79%)d44.49( 92.14%) 88. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 12.39%)d 7.07( 87.61%) 89. (0.00001) RY*(10) C 4 s( 23.77%)p 0.01( 0.18%)d 3.20( 76.05%) 90. (0.00515) RY*( 1) C 5 s( 0.58%)p99.99( 92.30%)d12.34( 7.12%) -0.0000 -0.0140 0.0736 0.0128 0.0322 0.9602 0.0010 -0.0032 0.0000 0.0000 0.0052 0.0000 0.0000 -0.2662 0.0177 91. (0.00275) RY*( 2) C 5 s( 0.44%)p99.99( 98.30%)d 2.91( 1.27%) -0.0000 -0.0028 0.0657 0.0055 -0.0021 -0.0081 0.0363 -0.9908 -0.0000 -0.0000 -0.1125 -0.0000 -0.0000 -0.0005 0.0043 92. (0.00043) RY*( 3) C 5 s( 0.00%)p 1.00( 7.67%)d12.03( 92.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0055 0.2770 0.0000 -0.0105 0.9608 0.0000 0.0000 93. (0.00030) RY*( 4) C 5 s( 0.00%)p 1.00( 81.77%)d 0.22( 18.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0033 0.9043 0.0000 -0.3353 -0.2643 0.0000 0.0000 94. (0.00026) RY*( 5) C 5 s( 93.48%)p 0.00( 0.36%)d 0.07( 6.16%) -0.0000 0.0023 0.9659 0.0427 -0.0202 -0.0389 0.0030 0.0406 0.0000 0.0000 0.2111 0.0000 0.0000 0.1284 -0.0238 95. (0.00011) RY*( 6) C 5 s( 3.12%)p 0.56( 1.75%)d30.50( 95.13%) 0.0000 0.0003 0.1744 0.0278 -0.0063 0.0532 -0.0258 0.1181 -0.0000 -0.0000 -0.9492 -0.0000 -0.0000 0.2227 0.0278 96. (0.00004) RY*( 7) C 5 s( 37.60%)p 0.05( 1.75%)d 1.61( 60.65%) 97. (0.00001) RY*( 8) C 5 s( 52.66%)p 0.07( 3.68%)d 0.83( 43.66%) 98. (0.00001) RY*( 9) C 5 s( 12.16%)p 0.16( 1.96%)d 7.06( 85.88%) 99. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 10.59%)d 8.44( 89.41%) 100. (0.00467) RY*( 1) C 6 s( 0.43%)p99.99( 91.72%)d18.47( 7.85%) -0.0000 -0.0135 0.0628 0.0116 0.0172 0.4750 -0.0292 -0.8309 -0.0000 -0.0000 0.2411 -0.0000 -0.0000 0.1412 0.0218 101. (0.00251) RY*( 2) C 6 s( 0.01%)p99.99( 98.47%)d99.99( 1.52%) 0.0000 0.0001 0.0122 0.0012 0.0321 -0.8609 0.0191 -0.4920 -0.0000 -0.0000 0.0602 -0.0000 -0.0000 -0.1075 0.0011 102. (0.00060) RY*( 3) C 6 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0107 -0.0084 0.0000 0.8695 0.4937 0.0000 0.0000 103. (0.00020) RY*( 4) C 6 s( 0.00%)p 1.00( 85.41%)d 0.17( 14.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 0.9242 0.0000 -0.1818 0.3360 0.0000 0.0000 104. (0.00017) RY*( 5) C 6 s( 92.95%)p 0.00( 0.04%)d 0.08( 7.01%) 0.0000 0.0041 0.9557 0.1269 -0.0087 0.0043 0.0182 0.0027 0.0000 0.0000 -0.2258 0.0000 0.0000 -0.0617 0.1235 105. (0.00010) RY*( 6) C 6 s( 0.28%)p 5.62( 1.59%)d99.99( 98.13%) 106. (0.00004) RY*( 7) C 6 s( 58.70%)p 0.01( 0.29%)d 0.70( 41.01%) 107. (0.00001) RY*( 8) C 6 s( 6.94%)p 1.15( 7.98%)d12.25( 85.08%) 108. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 14.63%)d 5.84( 85.37%) 109. (0.00000) RY*(10) C 6 s( 40.72%)p 0.00( 0.01%)d 1.46( 59.27%) 110. (0.00502) RY*( 1) C 7 s( 0.41%)p99.99( 92.97%)d16.06( 6.62%) 0.0000 -0.0140 0.0617 0.0111 -0.0148 -0.5223 -0.0295 -0.8098 -0.0000 -0.0000 -0.2216 -0.0000 -0.0000 0.1292 0.0200 111. (0.00280) RY*( 2) C 7 s( 0.17%)p99.99( 98.45%)d 8.30( 1.39%) -0.0000 -0.0011 0.0409 0.0005 -0.0341 0.8375 0.0193 -0.5306 0.0000 0.0000 -0.0757 0.0000 0.0000 -0.0901 0.0049 112. (0.00043) RY*( 3) C 7 s( 0.00%)p 1.00( 1.05%)d94.26( 98.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0083 -0.1021 0.0000 0.8817 -0.4606 0.0000 0.0000 113. (0.00031) RY*( 4) C 7 s( 0.00%)p 1.00( 87.67%)d 0.14( 12.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 0.9363 0.0000 0.2416 0.2549 0.0000 0.0000 114. (0.00025) RY*( 5) C 7 s( 94.54%)p 0.00( 0.11%)d 0.06( 5.35%) -0.0000 0.0029 0.9699 0.0677 0.0072 -0.0067 0.0202 0.0247 0.0000 0.0000 0.2250 0.0000 0.0000 0.0465 0.0266 115. (0.00009) RY*( 6) C 7 s( 2.32%)p 0.65( 1.52%)d41.39( 96.16%) 116. (0.00004) RY*( 7) C 7 s( 49.06%)p 0.01( 0.71%)d 1.02( 50.23%) 117. (0.00001) RY*( 8) C 7 s( 9.55%)p 0.66( 6.34%)d 8.81( 84.11%) 118. (0.00000) RY*( 9) C 7 s( 0.00%)p 1.00( 11.33%)d 7.83( 88.67%) 119. (0.00001) RY*(10) C 7 s( 43.99%)p 0.00( 0.00%)d 1.27( 56.01%) 120. (0.00432) RY*( 1) C 8 s( 0.02%)p99.99( 92.67%)d99.99( 7.32%) -0.0000 0.0103 -0.0075 -0.0017 0.0290 0.9619 -0.0060 -0.0224 0.0000 0.0000 -0.0086 0.0000 0.0000 0.2693 -0.0238 121. (0.00253) RY*( 2) C 8 s( 1.15%)p83.80( 96.62%)d 1.93( 2.23%) -0.0000 -0.0140 0.1042 0.0217 0.0098 -0.0205 0.0260 -0.9824 -0.0000 -0.0000 0.1484 -0.0000 -0.0000 0.0007 0.0152 122. (0.00091) RY*( 3) C 8 s( 0.00%)p 1.00( 37.31%)d 1.68( 62.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0124 0.6107 0.0000 0.0729 0.7884 0.0000 0.0000 123. (0.00029) RY*( 4) C 8 s( 0.00%)p 1.00( 53.29%)d 0.88( 46.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 0.7300 0.0000 0.3339 -0.5963 0.0000 0.0000 124. (0.00024) RY*( 5) C 8 s( 97.41%)p 0.01( 1.11%)d 0.02( 1.48%) -0.0000 0.0046 0.9820 0.0982 0.0168 -0.0189 -0.0031 0.1022 0.0000 0.0000 -0.0355 0.0000 0.0000 0.1055 0.0495 125. (0.00008) RY*( 6) C 8 s( 2.05%)p 1.20( 2.47%)d46.57( 95.48%) 126. (0.00004) RY*( 7) C 8 s( 63.28%)p 0.00( 0.24%)d 0.58( 36.47%) 127. (0.00003) RY*( 8) C 8 s( 1.20%)p 5.68( 6.83%)d76.54( 91.97%) 128. (0.00001) RY*( 9) C 8 s( 0.00%)p 1.00( 9.44%)d 9.59( 90.56%) 129. (0.00001) RY*(10) C 8 s( 34.94%)p 0.00( 0.15%)d 1.86( 64.91%) 130. (0.00087) RY*( 1) H 9 s(100.00%) -0.0012 1.0000 131. (0.00060) RY*( 1) H 10 s(100.00%) -0.0014 1.0000 132. (0.00064) RY*( 1) H 11 s(100.00%) -0.0016 1.0000 133. (0.00064) RY*( 1) H 12 s(100.00%) -0.0015 1.0000 134. (0.00339) RY*( 1) H 13 s(100.00%) 0.0107 0.9999 135. (0.00534) RY*( 1) C 14 s( 1.94%)p48.06( 93.29%)d 2.46( 4.77%) -0.0000 -0.0002 0.1393 0.0031 -0.0021 -0.9563 -0.0099 -0.1352 -0.0000 -0.0000 -0.0719 -0.0000 -0.0000 0.2058 0.0142 136. (0.00508) RY*( 2) C 14 s( 1.40%)p65.82( 92.24%)d 4.54( 6.36%) -0.0000 0.0058 0.1182 0.0036 -0.0091 0.1702 -0.0143 -0.9451 -0.0000 -0.0000 -0.2516 -0.0000 -0.0000 0.0002 0.0172 137. (0.00078) RY*( 3) C 14 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0108 0.0141 0.0000 0.8403 -0.5418 0.0000 0.0000 138. (0.00038) RY*( 4) C 14 s( 91.09%)p 0.04( 3.83%)d 0.06( 5.08%) 0.0000 0.0002 0.9544 0.0111 0.0043 0.0889 0.0020 0.1743 0.0000 0.0000 -0.1448 0.0000 0.0000 -0.1706 0.0265 139. (0.00028) RY*( 5) C 14 s( 0.00%)p 1.00( 55.97%)d 0.79( 44.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0050 0.7481 0.0000 0.3507 0.5633 0.0000 0.0000 140. (0.00021) RY*( 6) C 14 s( 0.00%)p 1.00( 44.01%)d 1.27( 55.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.6634 0.0000 0.4133 0.6238 0.0000 0.0000 141. (0.00012) RY*( 7) C 14 s( 5.57%)p 0.66( 3.68%)d16.28( 90.74%) 0.0000 0.0022 0.2304 -0.0517 -0.0146 0.1490 0.0134 -0.1193 0.0000 0.0000 0.6589 0.0000 0.0000 0.6871 0.0342 142. (0.00009) RY*( 8) C 14 s( 0.19%)p36.26( 7.02%)d99.99( 92.79%) 143. (0.00006) RY*( 9) C 14 s( 77.44%)p 0.00( 0.01%)d 0.29( 22.55%) 144. (0.00001) RY*(10) C 14 s( 22.40%)p 0.00( 0.01%)d 3.46( 77.58%) 145. (0.00431) RY*( 1) C 15 s( 0.05%)p99.99( 92.60%)d99.99( 7.34%) -0.0000 -0.0095 0.0207 0.0037 -0.0287 -0.9616 -0.0062 -0.0204 -0.0000 -0.0000 -0.0140 -0.0000 -0.0000 -0.2696 0.0236 146. (0.00237) RY*( 2) C 15 s( 0.96%)p99.99( 96.75%)d 2.38( 2.29%) -0.0000 -0.0159 0.0950 0.0186 0.0118 -0.0186 -0.0251 0.9831 0.0000 0.0000 -0.1501 0.0000 0.0000 0.0085 0.0159 147. (0.00090) RY*( 3) C 15 s( 0.00%)p 1.00( 35.87%)d 1.79( 64.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0127 -0.5987 0.0000 -0.0647 0.7982 0.0000 0.0000 148. (0.00030) RY*( 4) C 15 s( 0.00%)p 1.00( 54.77%)d 0.83( 45.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.7401 0.0000 0.3362 0.5824 0.0000 0.0000 149. (0.00025) RY*( 5) C 15 s( 97.55%)p 0.01( 0.98%)d 0.02( 1.47%) 0.0000 0.0047 0.9823 0.1031 0.0164 -0.0076 0.0030 -0.0971 0.0000 0.0000 0.0107 0.0000 0.0000 0.1126 0.0440 150. (0.00008) RY*( 6) C 15 s( 2.00%)p 1.21( 2.42%)d47.82( 95.58%) 151. (0.00004) RY*( 7) C 15 s( 64.56%)p 0.00( 0.25%)d 0.54( 35.18%) 152. (0.00003) RY*( 8) C 15 s( 1.33%)p 5.24( 6.95%)d69.12( 91.72%) 153. (0.00001) RY*( 9) C 15 s( 0.00%)p 1.00( 9.40%)d 9.63( 90.60%) 154. (0.00001) RY*(10) C 15 s( 33.60%)p 0.00( 0.13%)d 1.97( 66.27%) 155. (0.00506) RY*( 1) C 16 s( 0.40%)p99.99( 92.97%)d16.53( 6.63%) 0.0000 -0.0140 0.0607 0.0114 -0.0148 -0.5234 0.0296 0.8091 0.0000 0.0000 0.2217 0.0000 0.0000 0.1295 0.0190 156. (0.00279) RY*( 2) C 16 s( 0.17%)p99.99( 98.41%)d 8.25( 1.42%) -0.0000 -0.0013 0.0414 0.0014 -0.0339 0.8365 -0.0193 0.5318 0.0000 0.0000 0.0757 0.0000 0.0000 -0.0917 0.0045 157. (0.00042) RY*( 3) C 16 s( 0.00%)p 1.00( 2.03%)d48.32( 97.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0084 -0.1422 0.0000 0.8731 0.4663 0.0000 0.0000 158. (0.00031) RY*( 4) C 16 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 0.0026 0.9317 0.0000 0.2772 -0.2349 0.0000 0.0000 159. (0.00024) RY*( 5) C 16 s( 94.67%)p 0.00( 0.11%)d 0.06( 5.22%) -0.0000 0.0027 0.9710 0.0621 0.0073 -0.0079 -0.0202 -0.0242 0.0000 0.0000 -0.2235 0.0000 0.0000 0.0451 0.0149 160. (0.00009) RY*( 6) C 16 s( 2.35%)p 0.66( 1.55%)d40.88( 96.10%) 161. (0.00004) RY*( 7) C 16 s( 46.47%)p 0.02( 0.73%)d 1.14( 52.80%) 162. (0.00001) RY*( 8) C 16 s( 9.52%)p 0.66( 6.32%)d 8.84( 84.16%) 163. (0.00000) RY*( 9) C 16 s( 0.00%)p 1.00( 11.22%)d 7.92( 88.78%) 164. (0.00001) RY*(10) C 16 s( 46.45%)p 0.00( 0.00%)d 1.15( 53.54%) 165. (0.00466) RY*( 1) C 17 s( 0.42%)p99.99( 91.71%)d18.70( 7.87%) -0.0000 -0.0135 0.0625 0.0113 0.0172 0.4763 0.0293 0.8301 0.0000 0.0000 -0.2411 0.0000 0.0000 0.1419 0.0220 166. (0.00251) RY*( 2) C 17 s( 0.01%)p99.99( 98.47%)d99.99( 1.52%) 0.0000 0.0001 0.0117 0.0007 0.0320 -0.8600 -0.0191 0.4936 -0.0000 -0.0000 -0.0599 -0.0000 -0.0000 -0.1075 0.0018 167. (0.00060) RY*( 3) C 17 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0108 0.0030 0.0000 0.8677 -0.4970 0.0000 0.0000 168. (0.00020) RY*( 4) C 17 s( 0.00%)p 1.00( 85.34%)d 0.17( 14.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.9238 0.0000 -0.1927 -0.3308 0.0000 0.0000 169. (0.00017) RY*( 5) C 17 s( 92.81%)p 0.00( 0.04%)d 0.08( 7.14%) 0.0000 0.0041 0.9550 0.1271 -0.0085 0.0038 -0.0183 -0.0018 0.0000 0.0000 0.2288 0.0000 0.0000 -0.0583 0.1252 170. (0.00010) RY*( 6) C 17 s( 0.33%)p 4.78( 1.59%)d99.99( 98.08%) 171. (0.00004) RY*( 7) C 17 s( 58.41%)p 0.01( 0.30%)d 0.71( 41.28%) 172. (0.00001) RY*( 8) C 17 s( 7.02%)p 1.14( 7.98%)d12.10( 85.00%) 173. (0.00000) RY*( 9) C 17 s( 0.00%)p 1.00( 14.70%)d 5.80( 85.30%) 174. (0.00000) RY*(10) C 17 s( 41.02%)p 0.00( 0.01%)d 1.44( 58.97%) 175. (0.00515) RY*( 1) C 18 s( 0.58%)p99.99( 92.28%)d12.20( 7.13%) -0.0000 -0.0140 0.0741 0.0128 0.0323 0.9601 -0.0009 0.0032 0.0000 0.0000 -0.0053 0.0000 0.0000 -0.2664 0.0176 176. (0.00275) RY*( 2) C 18 s( 0.41%)p99.99( 98.35%)d 3.07( 1.24%) -0.0000 -0.0028 0.0634 0.0045 -0.0019 -0.0081 -0.0363 0.9910 0.0000 0.0000 0.1114 0.0000 0.0000 -0.0016 0.0049 177. (0.00043) RY*( 3) C 18 s( 0.00%)p 1.00( 4.55%)d20.96( 95.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0058 -0.2133 0.0000 -0.0073 0.9769 0.0000 0.0000 178. (0.00029) RY*( 4) C 18 s( 0.00%)p 1.00( 84.58%)d 0.18( 15.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0028 0.9197 0.0000 -0.3389 0.1983 0.0000 0.0000 179. (0.00026) RY*( 5) C 18 s( 93.54%)p 0.00( 0.34%)d 0.07( 6.12%) -0.0000 0.0022 0.9661 0.0449 -0.0203 -0.0383 -0.0029 -0.0388 0.0000 0.0000 -0.2076 0.0000 0.0000 0.1322 -0.0246 180. (0.00011) RY*( 6) C 18 s( 2.96%)p 0.58( 1.72%)d32.19( 95.32%) 0.0000 0.0003 0.1696 0.0291 -0.0063 0.0550 0.0258 -0.1161 0.0000 0.0000 0.9489 0.0000 0.0000 0.2278 0.0298 181. (0.00004) RY*( 7) C 18 s( 37.78%)p 0.05( 1.79%)d 1.60( 60.43%) 182. (0.00001) RY*( 8) C 18 s( 52.90%)p 0.07( 3.67%)d 0.82( 43.43%) 183. (0.00001) RY*( 9) C 18 s( 11.87%)p 0.16( 1.95%)d 7.26( 86.19%) 184. (0.00000) RY*(10) C 18 s( 0.00%)p 1.00( 10.90%)d 8.17( 89.10%) 185. (0.00498) RY*( 1) C 19 s( 2.28%)p40.95( 93.43%)d 1.88( 4.29%) 0.0000 0.0043 0.1503 0.0143 -0.0024 -0.5572 0.0307 0.7893 0.0000 0.0000 -0.1884 0.0000 0.0000 -0.0857 -0.0039 186. (0.00229) RY*( 2) C 19 s( 0.04%)p99.99( 97.63%)d57.37( 2.33%) 0.0000 0.0192 0.0053 -0.0027 0.0290 -0.8150 -0.0032 -0.5578 -0.0000 -0.0000 0.1199 -0.0000 -0.0000 -0.0941 -0.0064 187. (0.00093) RY*( 3) C 19 s( 89.15%)p 0.01( 1.06%)d 0.11( 9.79%) 0.0000 0.0070 0.9432 0.0430 -0.0004 0.0501 0.0106 -0.0894 0.0000 0.0000 0.1063 0.0000 0.0000 0.2787 0.0942 188. (0.00078) RY*( 4) C 19 s( 0.00%)p 1.00( 44.64%)d 1.24( 55.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0068 0.6681 0.0000 -0.6890 -0.2808 0.0000 0.0000 189. (0.00033) RY*( 5) C 19 s( 0.00%)p 1.00( 43.11%)d 1.32( 56.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0100 0.6565 0.0000 0.3682 0.6583 0.0000 0.0000 190. (0.00010) RY*( 6) C 19 s( 7.20%)p 0.26( 1.85%)d12.63( 90.95%) 191. (0.00005) RY*( 7) C 19 s( 77.01%)p 0.00( 0.09%)d 0.30( 22.91%) 192. (0.00005) RY*( 8) C 19 s( 2.14%)p 2.74( 5.88%)d42.91( 91.98%) 193. (0.00000) RY*( 9) C 19 s( 0.00%)p 1.00( 12.28%)d 7.14( 87.72%) 194. (0.00001) RY*(10) C 19 s( 22.22%)p 0.01( 0.13%)d 3.49( 77.65%) 195. (0.00338) RY*( 1) H 20 s(100.00%) 0.0106 0.9999 196. (0.00064) RY*( 1) H 21 s(100.00%) -0.0015 1.0000 197. (0.00064) RY*( 1) H 22 s(100.00%) -0.0016 1.0000 198. (0.00061) RY*( 1) H 23 s(100.00%) -0.0014 1.0000 199. (0.00074) RY*( 1) H 24 s(100.00%) -0.0014 1.0000 200. (0.00054) RY*( 1) H 25 s(100.00%) -0.0001 1.0000 201. (0.00057) RY*( 1) H 26 s(100.00%) -0.0004 1.0000 202. (0.00057) RY*( 1) H 27 s(100.00%) -0.0004 1.0000 203. (0.00727) BD*( 1) C 1 - C 2 ( 51.92%) 0.7205* C 1 s( 24.67%)p 3.05( 75.27%)d 0.00( 0.06%) 0.0002 0.4966 -0.0114 -0.0001 0.8675 0.0094 -0.0046 0.0046 -0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0216 -0.0119 ( 48.08%) -0.6934* C 2 s( 33.46%)p 1.99( 66.50%)d 0.00( 0.05%) -0.0001 0.5784 -0.0005 0.0000 -0.8155 0.0005 -0.0004 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0186 -0.0108 204. (0.00770) BD*( 1) C 1 - H 25 ( 37.08%) 0.6090* C 1 s( 25.68%)p 2.89( 74.26%)d 0.00( 0.06%) 0.0000 -0.5068 -0.0002 0.0001 0.2852 0.0204 -0.8128 0.0150 -0.0000 0.0000 0.0106 0.0000 0.0000 0.0175 0.0116 ( 62.92%) -0.7932* H 25 s(100.00%) -1.0000 -0.0001 205. (0.00495) BD*( 1) C 1 - H 26 ( 36.06%) 0.6005* C 1 s( 24.80%)p 3.03( 75.14%)d 0.00( 0.06%) 0.0001 -0.4980 -0.0041 -0.0001 0.2868 0.0185 0.4112 -0.0107 0.7069 -0.0018 -0.0057 -0.0069 -0.0175 0.0041 -0.0132 ( 63.94%) -0.7996* H 26 s(100.00%) -1.0000 -0.0004 206. (0.00495) BD*( 1) C 1 - H 27 ( 36.06%) 0.6005* C 1 s( 24.80%)p 3.03( 75.14%)d 0.00( 0.06%) 0.0001 -0.4980 -0.0041 -0.0001 0.2868 0.0185 0.4112 -0.0107 -0.7069 0.0018 -0.0057 0.0069 0.0175 0.0041 -0.0132 ( 63.94%) -0.7996* H 27 s(100.00%) -1.0000 -0.0004 207. (0.02604) BD*( 1) C 2 - C 3 ( 49.88%) 0.7062* C 2 s( 33.25%)p 2.01( 66.70%)d 0.00( 0.05%) 0.0000 -0.5766 0.0006 -0.0001 -0.4092 0.0089 0.7067 -0.0006 -0.0000 -0.0000 0.0176 -0.0000 -0.0000 0.0095 0.0109 ( 50.12%) -0.7080* C 3 s( 29.53%)p 2.38( 70.42%)d 0.00( 0.05%) 0.0001 -0.5434 -0.0013 0.0021 0.4199 -0.0037 -0.7264 0.0148 -0.0000 -0.0000 0.0155 -0.0000 -0.0000 0.0095 0.0116 208. (0.02627) BD*( 1) C 2 - C 14 ( 49.95%) 0.7067* C 2 s( 33.25%)p 2.01( 66.70%)d 0.00( 0.05%) 0.0000 -0.5767 -0.0000 -0.0001 -0.4086 0.0089 -0.7071 0.0006 -0.0000 -0.0000 -0.0177 -0.0000 -0.0000 0.0095 0.0106 ( 50.05%) -0.7075* C 14 s( 29.55%)p 2.38( 70.40%)d 0.00( 0.05%) 0.0001 -0.5436 -0.0013 0.0022 0.4197 -0.0031 0.7263 -0.0147 -0.0000 -0.0000 -0.0154 -0.0000 -0.0000 0.0095 0.0115 209. (0.02004) BD*( 1) C 3 - C 4 ( 48.33%) 0.6952* C 3 s( 34.94%)p 1.86( 65.02%)d 0.00( 0.04%) 0.0002 -0.5911 0.0002 -0.0012 -0.8060 -0.0022 -0.0238 -0.0031 -0.0000 -0.0000 -0.0011 -0.0000 -0.0000 -0.0163 0.0115 ( 51.67%) -0.7188* C 4 s( 34.01%)p 1.94( 65.94%)d 0.00( 0.05%) 0.0002 -0.5831 0.0084 -0.0022 0.8117 0.0108 -0.0209 -0.0087 -0.0000 -0.0000 0.0006 -0.0000 -0.0000 -0.0170 0.0131 210. (0.01990) BD*( 1) C 3 - C 8 ( 48.22%) 0.6944* C 3 s( 35.49%)p 1.82( 64.47%)d 0.00( 0.04%) 0.0002 -0.5957 0.0021 -0.0008 0.4166 0.0074 0.6864 -0.0005 -0.0000 -0.0000 -0.0141 -0.0000 -0.0000 0.0076 0.0109 ( 51.78%) -0.7196* C 8 s( 33.96%)p 1.94( 66.00%)d 0.00( 0.05%) 0.0000 -0.5827 0.0071 -0.0016 -0.3922 0.0110 -0.7112 -0.0161 -0.0000 -0.0000 -0.0160 -0.0000 -0.0000 0.0086 0.0126 211. (0.41450) BD*( 2) C 3 - C 8 ( 44.19%) 0.6648* C 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9999 -0.0040 -0.0000 0.0069 0.0091 -0.0000 -0.0000 ( 55.81%) -0.7470* 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 -0.9998 -0.0030 -0.0000 -0.0173 -0.0118 -0.0000 -0.0000 212. (0.01426) BD*( 1) C 4 - C 5 ( 49.50%) 0.7036* C 4 s( 35.09%)p 1.85( 64.88%)d 0.00( 0.03%) 0.0002 -0.5922 0.0114 -0.0001 -0.4073 -0.0308 0.6942 -0.0033 -0.0000 -0.0000 0.0117 -0.0000 -0.0000 0.0094 0.0101 ( 50.50%) -0.7106* C 5 s( 34.33%)p 1.91( 65.63%)d 0.00( 0.04%) -0.0000 -0.5859 0.0082 -0.0006 0.3968 -0.0202 -0.7055 -0.0260 -0.0000 -0.0000 0.0154 -0.0000 -0.0000 0.0069 0.0113 213. (0.24657) BD*( 2) C 4 - C 5 ( 50.94%) 0.7137* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0026 0.0000 0.0000 -0.0179 0.0000 0.0000 ( 49.06%) -0.7005* 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 0.9998 -0.0081 0.0000 -0.0183 0.0078 0.0000 0.0000 214. (0.08595) BD*( 1) C 4 - H 13 ( 39.99%) 0.6324* C 4 s( 30.85%)p 2.24( 69.11%)d 0.00( 0.04%) -0.0007 -0.5553 -0.0116 0.0019 -0.4169 -0.0112 -0.7186 0.0272 -0.0000 -0.0000 -0.0146 -0.0000 -0.0000 0.0090 0.0112 ( 60.01%) -0.7747* H 13 s(100.00%) -0.9999 0.0107 215. (0.01393) BD*( 1) C 5 - C 6 ( 49.95%) 0.7068* C 5 s( 34.43%)p 1.90( 65.53%)d 0.00( 0.04%) 0.0000 -0.5867 0.0082 -0.0001 0.3921 -0.0211 0.7073 0.0293 -0.0000 -0.0000 -0.0161 -0.0000 -0.0000 0.0069 0.0114 ( 50.05%) -0.7075* C 6 s( 34.51%)p 1.90( 65.44%)d 0.00( 0.04%) 0.0000 -0.5874 0.0080 -0.0004 -0.4162 -0.0353 -0.6928 0.0037 -0.0000 -0.0000 -0.0140 -0.0000 -0.0000 0.0106 0.0114 216. (0.01018) BD*( 1) C 5 - H 12 ( 36.66%) 0.6054* C 5 s( 31.20%)p 2.20( 68.74%)d 0.00( 0.05%) 0.0003 -0.5585 -0.0126 0.0006 -0.8290 0.0150 -0.0031 0.0023 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0195 0.0122 ( 63.34%) -0.7959* H 12 s(100.00%) -1.0000 -0.0015 217. (0.01284) BD*( 1) C 6 - C 7 ( 50.05%) 0.7075* C 6 s( 34.52%)p 1.90( 65.44%)d 0.00( 0.04%) -0.0000 0.5875 -0.0075 0.0006 -0.8081 -0.0142 -0.0121 -0.0325 0.0000 0.0000 -0.0023 0.0000 0.0000 0.0174 -0.0114 ( 49.95%) -0.7067* C 7 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) -0.0000 0.5869 -0.0076 0.0005 0.8085 0.0154 -0.0114 -0.0332 0.0000 0.0000 0.0024 0.0000 0.0000 0.0173 -0.0115 218. (0.27743) BD*( 2) C 6 - C 7 ( 53.54%) 0.7317* 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 -0.0097 0.0000 -0.0193 0.0120 0.0000 0.0000 ( 46.46%) -0.6816* C 7 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 -0.0110 0.0000 0.0154 0.0140 0.0000 0.0000 219. (0.00990) BD*( 1) C 6 - H 11 ( 36.53%) 0.6044* C 6 s( 30.93%)p 2.23( 69.02%)d 0.00( 0.05%) -0.0003 0.5560 0.0121 -0.0008 0.4145 -0.0083 -0.7198 0.0140 -0.0000 -0.0000 -0.0173 -0.0000 -0.0000 -0.0100 -0.0123 ( 63.47%) -0.7967* H 11 s(100.00%) 1.0000 0.0016 220. (0.01208) BD*( 1) C 7 - C 8 ( 50.74%) 0.7123* C 7 s( 34.24%)p 1.92( 65.71%)d 0.00( 0.04%) -0.0000 0.5851 -0.0093 0.0004 -0.4143 -0.0363 0.6958 -0.0035 0.0000 0.0000 -0.0137 0.0000 0.0000 -0.0109 -0.0116 ( 49.26%) -0.7018* C 8 s( 35.24%)p 1.84( 64.72%)d 0.00( 0.04%) -0.0001 0.5936 -0.0088 0.0001 0.3915 -0.0221 -0.7020 -0.0261 0.0000 0.0000 -0.0154 0.0000 0.0000 -0.0054 -0.0107 221. (0.00944) BD*( 1) C 7 - H 10 ( 36.45%) 0.6037* C 7 s( 31.27%)p 2.20( 68.67%)d 0.00( 0.05%) -0.0003 0.5591 0.0130 -0.0006 -0.4154 0.0086 -0.7169 0.0131 -0.0000 -0.0000 0.0168 -0.0000 -0.0000 -0.0096 -0.0122 ( 63.55%) -0.7972* H 10 s(100.00%) 1.0000 0.0014 222. (0.01026) BD*( 1) C 8 - H 9 ( 37.09%) 0.6091* C 8 s( 30.75%)p 2.25( 69.19%)d 0.00( 0.06%) -0.0003 0.5544 0.0121 -0.0012 -0.8316 0.0130 0.0051 -0.0155 -0.0000 -0.0000 -0.0012 -0.0000 -0.0000 0.0198 -0.0125 ( 62.91%) -0.7931* H 9 s(100.00%) 1.0000 0.0012 223. (0.02013) BD*( 1) C 14 - C 15 ( 48.25%) 0.6946* C 14 s( 35.47%)p 1.82( 64.49%)d 0.00( 0.04%) 0.0002 -0.5956 0.0022 -0.0008 0.4167 0.0073 -0.6865 0.0006 -0.0000 -0.0000 0.0143 -0.0000 -0.0000 0.0077 0.0110 ( 51.75%) -0.7194* C 15 s( 33.83%)p 1.95( 66.13%)d 0.00( 0.05%) 0.0000 -0.5816 0.0072 -0.0016 -0.3936 0.0104 0.7114 0.0152 -0.0000 -0.0000 0.0159 -0.0000 -0.0000 0.0087 0.0126 224. (0.41449) BD*( 2) C 14 - C 15 ( 44.17%) 0.6646* C 14 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9999 -0.0037 -0.0000 0.0074 -0.0086 -0.0000 -0.0000 ( 55.83%) -0.7472* C 15 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 -0.9998 -0.0036 -0.0000 -0.0170 0.0119 -0.0000 -0.0000 225. (0.01990) BD*( 1) C 14 - C 19 ( 48.29%) 0.6949* C 14 s( 34.93%)p 1.86( 65.03%)d 0.00( 0.04%) 0.0002 -0.5910 0.0002 -0.0012 -0.8060 -0.0022 0.0236 0.0033 -0.0000 -0.0000 0.0010 -0.0000 -0.0000 -0.0163 0.0115 ( 51.71%) -0.7191* C 19 s( 33.98%)p 1.94( 65.97%)d 0.00( 0.05%) 0.0002 -0.5829 0.0086 -0.0022 0.8118 0.0108 0.0206 0.0089 -0.0000 -0.0000 -0.0005 -0.0000 -0.0000 -0.0171 0.0131 226. (0.01230) BD*( 1) C 15 - C 16 ( 49.22%) 0.7016* C 15 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) 0.0001 -0.5941 0.0082 -0.0001 -0.3910 0.0218 -0.7018 -0.0258 -0.0000 -0.0000 -0.0153 -0.0000 -0.0000 0.0052 0.0107 ( 50.78%) -0.7126* C 16 s( 34.23%)p 1.92( 65.72%)d 0.00( 0.04%) 0.0000 -0.5850 0.0093 -0.0003 0.4143 0.0361 0.6959 -0.0036 -0.0000 -0.0000 -0.0137 -0.0000 -0.0000 0.0109 0.0116 227. (0.01285) BD*( 1) C 15 - H 24 ( 37.41%) 0.6116* C 15 s( 30.81%)p 2.24( 69.14%)d 0.00( 0.05%) -0.0003 0.5549 0.0116 -0.0013 -0.8312 0.0135 -0.0069 0.0181 -0.0000 -0.0000 0.0011 -0.0000 -0.0000 0.0195 -0.0124 ( 62.59%) -0.7911* H 24 s(100.00%) 1.0000 0.0014 228. (0.01285) BD*( 1) C 16 - C 17 ( 49.95%) 0.7068* C 16 s( 34.44%)p 1.90( 65.52%)d 0.00( 0.04%) 0.0000 -0.5868 0.0077 -0.0004 -0.8085 -0.0154 -0.0113 -0.0332 -0.0000 -0.0000 0.0024 -0.0000 -0.0000 -0.0173 0.0115 ( 50.05%) -0.7075* C 17 s( 34.52%)p 1.90( 65.43%)d 0.00( 0.04%) 0.0000 -0.5875 0.0074 -0.0006 0.8080 0.0141 -0.0121 -0.0325 -0.0000 -0.0000 -0.0023 -0.0000 -0.0000 -0.0174 0.0114 229. (0.27394) BD*( 2) C 16 - C 17 ( 46.34%) 0.6807* C 16 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 0.0109 -0.0000 -0.0153 0.0141 -0.0000 -0.0000 ( 53.66%) -0.7326* C 17 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 0.0097 -0.0000 0.0193 0.0120 -0.0000 -0.0000 230. (0.00944) BD*( 1) C 16 - H 23 ( 36.42%) 0.6035* C 16 s( 31.29%)p 2.19( 68.65%)d 0.00( 0.05%) 0.0003 -0.5593 -0.0130 0.0006 0.4154 -0.0087 -0.7168 0.0130 -0.0000 -0.0000 0.0168 -0.0000 -0.0000 0.0096 0.0122 ( 63.58%) -0.7974* H 23 s(100.00%) -1.0000 -0.0014 231. (0.01393) BD*( 1) C 17 - C 18 ( 50.04%) 0.7074* C 17 s( 34.51%)p 1.90( 65.45%)d 0.00( 0.04%) -0.0000 0.5874 -0.0081 0.0004 0.4162 0.0353 -0.6928 0.0038 0.0000 0.0000 -0.0141 0.0000 0.0000 -0.0106 -0.0114 ( 49.96%) -0.7068* C 18 s( 34.40%)p 1.91( 65.55%)d 0.00( 0.04%) -0.0000 0.5865 -0.0083 0.0001 -0.3922 0.0212 0.7074 0.0294 0.0000 0.0000 -0.0161 0.0000 0.0000 -0.0069 -0.0115 232. (0.00989) BD*( 1) C 17 - H 22 ( 36.51%) 0.6042* C 17 s( 30.93%)p 2.23( 69.01%)d 0.00( 0.05%) 0.0003 -0.5560 -0.0121 0.0008 -0.4145 0.0083 -0.7198 0.0140 -0.0000 -0.0000 -0.0173 -0.0000 -0.0000 0.0100 0.0123 ( 63.49%) -0.7968* H 22 s(100.00%) -1.0000 -0.0016 233. (0.01428) BD*( 1) C 18 - C 19 ( 50.48%) 0.7105* C 18 s( 34.34%)p 1.91( 65.62%)d 0.00( 0.04%) 0.0000 0.5859 -0.0081 0.0007 -0.3969 0.0203 -0.7054 -0.0259 0.0000 0.0000 0.0154 0.0000 0.0000 -0.0068 -0.0113 ( 49.52%) -0.7037* C 19 s( 35.07%)p 1.85( 64.90%)d 0.00( 0.03%) -0.0002 0.5921 -0.0115 0.0001 0.4072 0.0309 0.6944 -0.0034 0.0000 0.0000 0.0117 0.0000 0.0000 -0.0095 -0.0101 234. (0.24180) BD*( 2) C 18 - C 19 ( 49.11%) 0.7008* C 18 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 -0.9998 0.0081 -0.0000 0.0183 0.0079 -0.0000 -0.0000 ( 50.89%) -0.7133* C 19 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 0.0027 -0.0000 0.0001 -0.0180 -0.0000 -0.0000 235. (0.01018) BD*( 1) C 18 - H 21 ( 36.63%) 0.6052* C 18 s( 31.22%)p 2.20( 68.73%)d 0.00( 0.05%) 0.0003 -0.5586 -0.0126 0.0006 -0.8289 0.0151 0.0031 -0.0022 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0195 0.0122 ( 63.37%) -0.7960* H 21 s(100.00%) -1.0000 -0.0015 236. (0.08636) BD*( 1) C 19 - H 20 ( 39.92%) 0.6318* C 19 s( 30.90%)p 2.23( 69.05%)d 0.00( 0.04%) 0.0007 0.5558 0.0116 -0.0019 0.4166 0.0111 -0.7184 0.0273 -0.0000 -0.0000 -0.0145 -0.0000 -0.0000 -0.0090 -0.0111 ( 60.08%) -0.7751* H 20 s(100.00%) 0.9999 -0.0106 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) C 1 - H 25 90.0 109.5 90.0 111.0 1.5 -- -- -- 3. BD ( 1) C 1 - H 26 144.7 234.7 144.5 232.7 1.2 -- -- -- 4. BD ( 1) C 1 - H 27 35.3 234.7 35.5 232.7 1.2 -- -- -- 7. BD ( 1) C 3 - C 4 90.0 0.0 90.0 1.9 1.9 90.0 177.9 2.1 8. BD ( 1) C 3 - C 8 90.0 240.0 90.0 238.3 1.7 90.0 62.3 2.3 9. BD ( 2) C 3 - C 8 90.0 240.0 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 4 - C 5 90.0 300.0 90.0 302.4 2.4 90.0 117.2 2.8 11. BD ( 2) C 4 - C 5 90.0 300.0 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) C 4 - H 13 90.0 60.0 90.0 58.2 1.8 -- -- -- 13. BD ( 1) C 5 - C 6 90.0 240.0 90.0 243.3 3.3 90.0 56.8 3.2 15. BD ( 1) C 6 - C 7 90.0 180.0 90.0 183.1 3.1 90.0 356.9 3.1 16. BD ( 2) C 6 - C 7 90.0 180.0 0.0 0.0 90.0 0.0 0.0 90.0 18. BD ( 1) C 7 - C 8 90.0 120.0 90.0 123.1 3.1 90.0 296.9 3.1 21. BD ( 1) C 14 - C 15 90.0 120.0 90.0 121.7 1.7 90.0 297.8 2.2 22. BD ( 2) C 14 - C 15 90.0 120.0 0.0 0.0 90.0 0.0 0.0 90.0 23. BD ( 1) C 14 - C 19 90.0 0.0 90.0 358.1 1.9 90.0 182.1 2.1 24. BD ( 1) C 15 - C 16 90.0 60.0 90.0 63.1 3.1 90.0 237.0 3.0 26. BD ( 1) C 16 - C 17 90.0 0.0 90.0 3.1 3.1 90.0 176.9 3.1 27. BD ( 2) C 16 - C 17 90.0 0.0 0.0 0.0 90.0 0.0 0.0 90.0 29. BD ( 1) C 17 - C 18 90.0 300.0 90.0 303.2 3.2 90.0 116.7 3.3 31. BD ( 1) C 18 - C 19 90.0 240.0 90.0 242.8 2.8 90.0 57.6 2.4 32. BD ( 2) C 18 - C 19 90.0 240.0 0.0 0.0 90.0 0.0 0.0 90.0 34. BD ( 1) C 19 - H 20 90.0 300.0 90.0 301.8 1.8 -- -- -- 49. LP*( 1) C 2 -- -- 0.0 0.0 -- -- -- -- 211. BD*( 2) C 3 - C 8 90.0 240.0 0.0 0.0 90.0 0.0 0.0 90.0 213. BD*( 2) C 4 - C 5 90.0 300.0 0.0 0.0 90.0 0.0 0.0 90.0 218. BD*( 2) C 6 - C 7 90.0 180.0 0.0 0.0 90.0 0.0 0.0 90.0 224. BD*( 2) C 14 - C 15 90.0 120.0 0.0 0.0 90.0 0.0 0.0 90.0 229. BD*( 2) C 16 - C 17 90.0 0.0 0.0 0.0 90.0 0.0 0.0 90.0 234. BD*( 2) C 18 - C 19 90.0 240.0 0.0 0.0 90.0 0.0 0.0 90.0 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 - C 2 / 70. RY*( 1) C 3 0.78 1.87 0.034 1. BD ( 1) C 1 - C 2 / 71. RY*( 2) C 3 0.56 1.91 0.029 1. BD ( 1) C 1 - C 2 /135. RY*( 1) C 14 0.56 1.88 0.029 1. BD ( 1) C 1 - C 2 /136. RY*( 2) C 14 0.74 1.90 0.034 1. BD ( 1) C 1 - C 2 /209. BD*( 1) C 3 - C 4 1.90 1.17 0.042 1. BD ( 1) C 1 - C 2 /225. BD*( 1) C 14 - C 19 1.88 1.17 0.042 2. BD ( 1) C 1 - H 25 / 61. RY*( 2) C 2 0.52 1.54 0.025 2. BD ( 1) C 1 - H 25 /207. BD*( 1) C 2 - C 3 3.72 0.90 0.052 2. BD ( 1) C 1 - H 25 /227. BD*( 1) C 15 - H 24 1.26 1.00 0.032 3. BD ( 1) C 1 - H 26 / 49. LP*( 1) C 2 5.99 0.38 0.051 3. BD ( 1) C 1 - H 26 / 62. RY*( 3) C 2 0.59 1.57 0.027 3. BD ( 1) C 1 - H 26 /208. BD*( 1) C 2 - C 14 1.69 0.90 0.035 4. BD ( 1) C 1 - H 27 / 49. LP*( 1) C 2 5.99 0.38 0.051 4. BD ( 1) C 1 - H 27 / 62. RY*( 3) C 2 0.59 1.57 0.027 4. BD ( 1) C 1 - H 27 /208. BD*( 1) C 2 - C 14 1.69 0.90 0.035 5. BD ( 1) C 2 - C 3 / 50. RY*( 1) C 1 0.55 1.50 0.026 5. BD ( 1) C 2 - C 3 / 80. RY*( 1) C 4 1.06 1.95 0.041 5. BD ( 1) C 2 - C 3 /120. RY*( 1) C 8 1.17 1.92 0.042 5. BD ( 1) C 2 - C 3 /135. RY*( 1) C 14 1.28 1.90 0.044 5. BD ( 1) C 2 - C 3 /204. BD*( 1) C 1 - H 25 0.70 1.12 0.025 5. BD ( 1) C 2 - C 3 /209. BD*( 1) C 3 - C 4 1.41 1.19 0.036 5. BD ( 1) C 2 - C 3 /210. BD*( 1) C 3 - C 8 1.45 1.18 0.037 5. BD ( 1) C 2 - C 3 /212. BD*( 1) C 4 - C 5 1.94 1.20 0.043 5. BD ( 1) C 2 - C 3 /220. BD*( 1) C 7 - C 8 1.66 1.19 0.040 5. BD ( 1) C 2 - C 3 /223. BD*( 1) C 14 - C 15 1.77 1.18 0.041 6. BD ( 1) C 2 - C 14 / 50. RY*( 1) C 1 0.56 1.50 0.026 6. BD ( 1) C 2 - C 14 / 70. RY*( 1) C 3 1.43 1.89 0.047 6. BD ( 1) C 2 - C 14 /145. RY*( 1) C 15 1.19 1.92 0.043 6. BD ( 1) C 2 - C 14 /185. RY*( 1) C 19 1.05 1.95 0.041 6. BD ( 1) C 2 - C 14 /210. BD*( 1) C 3 - C 8 1.77 1.19 0.041 6. BD ( 1) C 2 - C 14 /223. BD*( 1) C 14 - C 15 1.46 1.18 0.037 6. BD ( 1) C 2 - C 14 /225. BD*( 1) C 14 - C 19 1.42 1.19 0.037 6. BD ( 1) C 2 - C 14 /226. BD*( 1) C 15 - C 16 1.69 1.19 0.040 6. BD ( 1) C 2 - C 14 /233. BD*( 1) C 18 - C 19 1.94 1.20 0.043 7. BD ( 1) C 3 - C 4 / 61. RY*( 2) C 2 0.89 1.72 0.035 7. BD ( 1) C 3 - C 4 / 90. RY*( 1) C 5 0.70 1.96 0.033 7. BD ( 1) C 3 - C 4 / 91. RY*( 2) C 5 1.39 1.42 0.040 7. BD ( 1) C 3 - C 4 /121. RY*( 2) C 8 0.64 1.52 0.028 7. BD ( 1) C 3 - C 4 /203. BD*( 1) C 1 - C 2 1.53 1.04 0.036 7. BD ( 1) C 3 - C 4 /207. BD*( 1) C 2 - C 3 1.54 1.07 0.036 7. BD ( 1) C 3 - C 4 /210. BD*( 1) C 3 - C 8 3.15 1.22 0.055 7. BD ( 1) C 3 - C 4 /212. BD*( 1) C 4 - C 5 2.07 1.24 0.045 7. BD ( 1) C 3 - C 4 /214. BD*( 1) C 4 - H 13 1.60 1.39 0.043 7. BD ( 1) C 3 - C 4 /216. BD*( 1) C 5 - H 12 1.59 1.18 0.039 7. BD ( 1) C 3 - C 4 /222. BD*( 1) C 8 - H 9 1.71 1.16 0.040 8. BD ( 1) C 3 - C 8 / 60. RY*( 1) C 2 1.46 1.93 0.048 8. BD ( 1) C 3 - C 8 / 81. RY*( 2) C 4 0.69 1.70 0.031 8. BD ( 1) C 3 - C 8 /110. RY*( 1) C 7 0.90 1.95 0.038 8. BD ( 1) C 3 - C 8 /111. RY*( 2) C 7 1.37 1.42 0.040 8. BD ( 1) C 3 - C 8 /207. BD*( 1) C 2 - C 3 1.59 1.07 0.037 8. BD ( 1) C 3 - C 8 /208. BD*( 1) C 2 - C 14 1.43 1.07 0.035 8. BD ( 1) C 3 - C 8 /209. BD*( 1) C 3 - C 4 3.44 1.23 0.058 8. BD ( 1) C 3 - C 8 /214. BD*( 1) C 4 - H 13 1.73 1.39 0.044 8. BD ( 1) C 3 - C 8 /220. BD*( 1) C 7 - C 8 1.76 1.23 0.042 8. BD ( 1) C 3 - C 8 /221. BD*( 1) C 7 - H 10 1.67 1.19 0.040 8. BD ( 1) C 3 - C 8 /222. BD*( 1) C 8 - H 9 0.87 1.17 0.029 9. BD ( 2) C 3 - C 8 / 49. LP*( 1) C 2 63.95 0.11 0.079 9. BD ( 2) C 3 - C 8 / 83. RY*( 4) C 4 1.12 1.64 0.043 9. BD ( 2) C 3 - C 8 /113. RY*( 4) C 7 0.83 1.00 0.029 9. BD ( 2) C 3 - C 8 /213. BD*( 2) C 4 - C 5 17.56 0.28 0.065 9. BD ( 2) C 3 - C 8 /218. BD*( 2) C 6 - C 7 13.64 0.28 0.058 10. BD ( 1) C 4 - C 5 / 71. RY*( 2) C 3 2.03 1.94 0.056 10. BD ( 1) C 4 - C 5 /100. RY*( 1) C 6 0.68 1.95 0.033 10. BD ( 1) C 4 - C 5 /101. RY*( 2) C 6 1.35 1.40 0.039 10. BD ( 1) C 4 - C 5 /207. BD*( 1) C 2 - C 3 3.70 1.05 0.056 10. BD ( 1) C 4 - C 5 /209. BD*( 1) C 3 - C 4 2.44 1.21 0.048 10. BD ( 1) C 4 - C 5 /214. BD*( 1) C 4 - H 13 1.51 1.37 0.041 10. BD ( 1) C 4 - C 5 /215. BD*( 1) C 5 - C 6 1.54 1.21 0.039 10. BD ( 1) C 4 - C 5 /216. BD*( 1) C 5 - H 12 0.82 1.16 0.028 10. BD ( 1) C 4 - C 5 /219. BD*( 1) C 6 - H 11 1.88 1.17 0.042 11. BD ( 2) C 4 - C 5 / 74. RY*( 5) C 3 0.62 1.47 0.030 11. BD ( 2) C 4 - C 5 /103. RY*( 4) C 6 1.06 1.01 0.032 11. BD ( 2) C 4 - C 5 /211. BD*( 2) C 3 - C 8 18.52 0.26 0.063 11. BD ( 2) C 4 - C 5 /218. BD*( 2) C 6 - C 7 20.04 0.27 0.067 12. BD ( 1) C 4 - H 13 / 70. RY*( 1) C 3 0.62 1.74 0.030 12. BD ( 1) C 4 - H 13 / 71. RY*( 2) C 3 1.57 1.78 0.048 12. BD ( 1) C 4 - H 13 / 90. RY*( 1) C 5 1.99 1.78 0.054 12. BD ( 1) C 4 - H 13 /185. RY*( 1) C 19 0.99 1.80 0.039 12. BD ( 1) C 4 - H 13 /195. RY*( 1) H 20 6.70 1.27 0.084 12. BD ( 1) C 4 - H 13 /210. BD*( 1) C 3 - C 8 3.62 1.04 0.056 12. BD ( 1) C 4 - H 13 /214. BD*( 1) C 4 - H 13 3.02 1.20 0.054 12. BD ( 1) C 4 - H 13 /215. BD*( 1) C 5 - C 6 3.23 1.05 0.053 12. BD ( 1) C 4 - H 13 /233. BD*( 1) C 18 - C 19 1.19 1.05 0.032 12. BD ( 1) C 4 - H 13 /236. BD*( 1) C 19 - H 20 62.79 1.20 0.246 13. BD ( 1) C 5 - C 6 / 80. RY*( 1) C 4 1.23 1.97 0.044 13. BD ( 1) C 5 - C 6 / 81. RY*( 2) C 4 0.93 1.68 0.035 13. BD ( 1) C 5 - C 6 /110. RY*( 1) C 7 0.67 1.93 0.032 13. BD ( 1) C 5 - C 6 /111. RY*( 2) C 7 1.47 1.40 0.041 13. BD ( 1) C 5 - C 6 /212. BD*( 1) C 4 - C 5 1.61 1.22 0.040 13. BD ( 1) C 5 - C 6 /214. BD*( 1) C 4 - H 13 1.77 1.37 0.045 13. BD ( 1) C 5 - C 6 /216. BD*( 1) C 5 - H 12 0.88 1.17 0.029 13. BD ( 1) C 5 - C 6 /217. BD*( 1) C 6 - C 7 1.45 1.22 0.038 13. BD ( 1) C 5 - C 6 /219. BD*( 1) C 6 - H 11 0.78 1.17 0.027 13. BD ( 1) C 5 - C 6 /221. BD*( 1) C 7 - H 10 1.93 1.17 0.043 14. BD ( 1) C 5 - H 12 / 80. RY*( 1) C 4 1.06 1.81 0.039 14. BD ( 1) C 5 - H 12 /100. RY*( 1) C 6 1.09 1.79 0.040 14. BD ( 1) C 5 - H 12 /209. BD*( 1) C 3 - C 4 3.75 1.05 0.056 14. BD ( 1) C 5 - H 12 /212. BD*( 1) C 4 - C 5 0.69 1.06 0.024 14. BD ( 1) C 5 - H 12 /215. BD*( 1) C 5 - C 6 0.55 1.05 0.022 14. BD ( 1) C 5 - H 12 /217. BD*( 1) C 6 - C 7 3.18 1.05 0.052 15. BD ( 1) C 6 - C 7 / 90. RY*( 1) C 5 0.76 1.95 0.034 15. BD ( 1) C 6 - C 7 / 91. RY*( 2) C 5 1.29 1.40 0.038 15. BD ( 1) C 6 - C 7 /120. RY*( 1) C 8 0.72 1.94 0.033 15. BD ( 1) C 6 - C 7 /121. RY*( 2) C 8 1.19 1.50 0.038 15. BD ( 1) C 6 - C 7 /215. BD*( 1) C 5 - C 6 1.49 1.22 0.038 15. BD ( 1) C 6 - C 7 /216. BD*( 1) C 5 - H 12 1.99 1.17 0.043 15. BD ( 1) C 6 - C 7 /219. BD*( 1) C 6 - H 11 0.77 1.17 0.027 15. BD ( 1) C 6 - C 7 /220. BD*( 1) C 7 - C 8 1.59 1.22 0.039 15. BD ( 1) C 6 - C 7 /221. BD*( 1) C 7 - H 10 0.87 1.17 0.029 15. BD ( 1) C 6 - C 7 /222. BD*( 1) C 8 - H 9 2.04 1.15 0.043 16. BD ( 2) C 6 - C 7 / 93. RY*( 4) C 5 1.21 1.06 0.036 16. BD ( 2) C 6 - C 7 /123. RY*( 4) C 8 1.39 1.43 0.045 16. BD ( 2) C 6 - C 7 /211. BD*( 2) C 3 - C 8 25.20 0.25 0.071 16. BD ( 2) C 6 - C 7 /213. BD*( 2) C 4 - C 5 15.93 0.26 0.060 17. BD ( 1) C 6 - H 11 / 90. RY*( 1) C 5 1.09 1.79 0.039 17. BD ( 1) C 6 - H 11 /110. RY*( 1) C 7 1.10 1.77 0.040 17. BD ( 1) C 6 - H 11 /212. BD*( 1) C 4 - C 5 3.38 1.06 0.054 17. BD ( 1) C 6 - H 11 /217. BD*( 1) C 6 - C 7 0.52 1.06 0.021 17. BD ( 1) C 6 - H 11 /220. BD*( 1) C 7 - C 8 3.44 1.06 0.054 18. BD ( 1) C 7 - C 8 / 70. RY*( 1) C 3 2.23 1.91 0.058 18. BD ( 1) C 7 - C 8 /100. RY*( 1) C 6 0.70 1.95 0.033 18. BD ( 1) C 7 - C 8 /101. RY*( 2) C 6 1.29 1.40 0.038 18. BD ( 1) C 7 - C 8 /207. BD*( 1) C 2 - C 3 3.69 1.06 0.056 18. BD ( 1) C 7 - C 8 /210. BD*( 1) C 3 - C 8 2.21 1.21 0.046 18. BD ( 1) C 7 - C 8 /217. BD*( 1) C 6 - C 7 1.52 1.22 0.038 18. BD ( 1) C 7 - C 8 /219. BD*( 1) C 6 - H 11 1.81 1.17 0.041 18. BD ( 1) C 7 - C 8 /221. BD*( 1) C 7 - H 10 0.84 1.17 0.028 18. BD ( 1) C 7 - C 8 /222. BD*( 1) C 8 - H 9 1.01 1.15 0.030 19. BD ( 1) C 7 - H 10 /100. RY*( 1) C 6 1.08 1.78 0.039 19. BD ( 1) C 7 - H 10 /120. RY*( 1) C 8 0.98 1.77 0.037 19. BD ( 1) C 7 - H 10 /210. BD*( 1) C 3 - C 8 3.53 1.04 0.054 19. BD ( 1) C 7 - H 10 /215. BD*( 1) C 5 - C 6 3.23 1.05 0.052 19. BD ( 1) C 7 - H 10 /217. BD*( 1) C 6 - C 7 0.58 1.05 0.022 19. BD ( 1) C 7 - H 10 /220. BD*( 1) C 7 - C 8 0.62 1.05 0.023 20. BD ( 1) C 8 - H 9 / 71. RY*( 2) C 3 1.06 1.80 0.039 20. BD ( 1) C 8 - H 9 /110. RY*( 1) C 7 1.22 1.78 0.042 20. BD ( 1) C 8 - H 9 /209. BD*( 1) C 3 - C 4 4.16 1.06 0.059 20. BD ( 1) C 8 - H 9 /210. BD*( 1) C 3 - C 8 0.75 1.06 0.025 20. BD ( 1) C 8 - H 9 /217. BD*( 1) C 6 - C 7 3.07 1.07 0.051 20. BD ( 1) C 8 - H 9 /220. BD*( 1) C 7 - C 8 0.65 1.07 0.024 21. BD ( 1) C 14 - C 15 / 60. RY*( 1) C 2 1.52 1.93 0.048 21. BD ( 1) C 14 - C 15 /155. RY*( 1) C 16 0.90 1.95 0.037 21. BD ( 1) C 14 - C 15 /156. RY*( 2) C 16 1.35 1.42 0.039 21. BD ( 1) C 14 - C 15 /186. RY*( 2) C 19 0.69 1.70 0.031 21. BD ( 1) C 14 - C 15 /207. BD*( 1) C 2 - C 3 1.37 1.07 0.034 21. BD ( 1) C 14 - C 15 /208. BD*( 1) C 2 - C 14 1.55 1.07 0.036 21. BD ( 1) C 14 - C 15 /225. BD*( 1) C 14 - C 19 3.43 1.23 0.058 21. BD ( 1) C 14 - C 15 /226. BD*( 1) C 15 - C 16 1.76 1.23 0.042 21. BD ( 1) C 14 - C 15 /227. BD*( 1) C 15 - H 24 0.93 1.17 0.029 21. BD ( 1) C 14 - C 15 /230. BD*( 1) C 16 - H 23 1.66 1.19 0.040 21. BD ( 1) C 14 - C 15 /236. BD*( 1) C 19 - H 20 1.73 1.39 0.044 22. BD ( 2) C 14 - C 15 / 49. LP*( 1) C 2 63.60 0.11 0.079 22. BD ( 2) C 14 - C 15 /158. RY*( 4) C 16 0.75 1.01 0.028 22. BD ( 2) C 14 - C 15 /188. RY*( 4) C 19 1.16 1.59 0.043 22. BD ( 2) C 14 - C 15 /229. BD*( 2) C 16 - C 17 13.43 0.28 0.057 22. BD ( 2) C 14 - C 15 /234. BD*( 2) C 18 - C 19 17.32 0.28 0.065 23. BD ( 1) C 14 - C 19 / 60. RY*( 1) C 2 0.60 1.93 0.031 23. BD ( 1) C 14 - C 19 / 61. RY*( 2) C 2 0.80 1.72 0.033 23. BD ( 1) C 14 - C 19 /146. RY*( 2) C 15 0.60 1.51 0.027 23. BD ( 1) C 14 - C 19 /175. RY*( 1) C 18 0.70 1.96 0.033 23. BD ( 1) C 14 - C 19 /176. RY*( 2) C 18 1.39 1.42 0.040 23. BD ( 1) C 14 - C 19 /203. BD*( 1) C 1 - C 2 1.52 1.04 0.036 23. BD ( 1) C 14 - C 19 /208. BD*( 1) C 2 - C 14 1.55 1.07 0.036 23. BD ( 1) C 14 - C 19 /223. BD*( 1) C 14 - C 15 3.17 1.22 0.056 23. BD ( 1) C 14 - C 19 /227. BD*( 1) C 15 - H 24 1.70 1.17 0.040 23. BD ( 1) C 14 - C 19 /233. BD*( 1) C 18 - C 19 2.06 1.24 0.045 23. BD ( 1) C 14 - C 19 /235. BD*( 1) C 18 - H 21 1.59 1.18 0.039 23. BD ( 1) C 14 - C 19 /236. BD*( 1) C 19 - H 20 1.59 1.39 0.043 24. BD ( 1) C 15 - C 16 /135. RY*( 1) C 14 2.34 1.92 0.060 24. BD ( 1) C 15 - C 16 /165. RY*( 1) C 17 0.69 1.95 0.033 24. BD ( 1) C 15 - C 16 /166. RY*( 2) C 17 1.30 1.40 0.038 24. BD ( 1) C 15 - C 16 /208. BD*( 1) C 2 - C 14 3.73 1.06 0.056 24. BD ( 1) C 15 - C 16 /223. BD*( 1) C 14 - C 15 2.22 1.21 0.046 24. BD ( 1) C 15 - C 16 /227. BD*( 1) C 15 - H 24 1.07 1.16 0.031 24. BD ( 1) C 15 - C 16 /228. BD*( 1) C 16 - C 17 1.51 1.22 0.038 24. BD ( 1) C 15 - C 16 /230. BD*( 1) C 16 - H 23 0.84 1.17 0.028 24. BD ( 1) C 15 - C 16 /232. BD*( 1) C 17 - H 22 1.80 1.17 0.041 25. BD ( 1) C 15 - H 24 /135. RY*( 1) C 14 0.66 1.77 0.031 25. BD ( 1) C 15 - H 24 /136. RY*( 2) C 14 0.91 1.79 0.036 25. BD ( 1) C 15 - H 24 /155. RY*( 1) C 16 1.26 1.78 0.042 25. BD ( 1) C 15 - H 24 /204. BD*( 1) C 1 - H 25 1.63 1.00 0.036 25. BD ( 1) C 15 - H 24 /223. BD*( 1) C 14 - C 15 0.84 1.06 0.027 25. BD ( 1) C 15 - H 24 /225. BD*( 1) C 14 - C 19 4.15 1.06 0.059 25. BD ( 1) C 15 - H 24 /226. BD*( 1) C 15 - C 16 0.61 1.07 0.023 25. BD ( 1) C 15 - H 24 /228. BD*( 1) C 16 - C 17 3.03 1.07 0.051 26. BD ( 1) C 16 - C 17 /145. RY*( 1) C 15 0.77 1.94 0.035 26. BD ( 1) C 16 - C 17 /146. RY*( 2) C 15 1.20 1.50 0.038 26. BD ( 1) C 16 - C 17 /175. RY*( 1) C 18 0.75 1.95 0.034 26. BD ( 1) C 16 - C 17 /176. RY*( 2) C 18 1.29 1.40 0.038 26. BD ( 1) C 16 - C 17 /226. BD*( 1) C 15 - C 16 1.59 1.22 0.039 26. BD ( 1) C 16 - C 17 /227. BD*( 1) C 15 - H 24 2.07 1.15 0.044 26. BD ( 1) C 16 - C 17 /230. BD*( 1) C 16 - H 23 0.87 1.17 0.029 26. BD ( 1) C 16 - C 17 /231. BD*( 1) C 17 - C 18 1.48 1.22 0.038 26. BD ( 1) C 16 - C 17 /232. BD*( 1) C 17 - H 22 0.77 1.17 0.027 26. BD ( 1) C 16 - C 17 /235. BD*( 1) C 18 - H 21 1.99 1.17 0.043 27. BD ( 2) C 16 - C 17 /148. RY*( 4) C 15 1.41 1.41 0.045 27. BD ( 2) C 16 - C 17 /178. RY*( 4) C 18 1.17 1.02 0.035 27. BD ( 2) C 16 - C 17 /224. BD*( 2) C 14 - C 15 25.31 0.25 0.071 27. BD ( 2) C 16 - C 17 /234. BD*( 2) C 18 - C 19 15.81 0.26 0.060 28. BD ( 1) C 16 - H 23 /145. RY*( 1) C 15 1.01 1.78 0.038 28. BD ( 1) C 16 - H 23 /165. RY*( 1) C 17 1.08 1.78 0.039 28. BD ( 1) C 16 - H 23 /223. BD*( 1) C 14 - C 15 3.57 1.04 0.054 28. BD ( 1) C 16 - H 23 /226. BD*( 1) C 15 - C 16 0.64 1.05 0.023 28. BD ( 1) C 16 - H 23 /228. BD*( 1) C 16 - C 17 0.58 1.05 0.022 28. BD ( 1) C 16 - H 23 /231. BD*( 1) C 17 - C 18 3.23 1.05 0.052 29. BD ( 1) C 17 - C 18 /155. RY*( 1) C 16 0.67 1.93 0.032 29. BD ( 1) C 17 - C 18 /156. RY*( 2) C 16 1.47 1.40 0.041 29. BD ( 1) C 17 - C 18 /185. RY*( 1) C 19 1.23 1.97 0.044 29. BD ( 1) C 17 - C 18 /186. RY*( 2) C 19 0.93 1.68 0.036 29. BD ( 1) C 17 - C 18 /228. BD*( 1) C 16 - C 17 1.44 1.22 0.037 29. BD ( 1) C 17 - C 18 /230. BD*( 1) C 16 - H 23 1.93 1.17 0.043 29. BD ( 1) C 17 - C 18 /232. BD*( 1) C 17 - H 22 0.78 1.17 0.027 29. BD ( 1) C 17 - C 18 /233. BD*( 1) C 18 - C 19 1.60 1.22 0.040 29. BD ( 1) C 17 - C 18 /235. BD*( 1) C 18 - H 21 0.87 1.17 0.029 29. BD ( 1) C 17 - C 18 /236. BD*( 1) C 19 - H 20 1.76 1.37 0.045 30. BD ( 1) C 17 - H 22 /155. RY*( 1) C 16 1.10 1.77 0.039 30. BD ( 1) C 17 - H 22 /175. RY*( 1) C 18 1.09 1.79 0.039 30. BD ( 1) C 17 - H 22 /226. BD*( 1) C 15 - C 16 3.44 1.06 0.054 30. BD ( 1) C 17 - H 22 /228. BD*( 1) C 16 - C 17 0.52 1.06 0.021 30. BD ( 1) C 17 - H 22 /233. BD*( 1) C 18 - C 19 3.38 1.06 0.053 31. BD ( 1) C 18 - C 19 /136. RY*( 2) C 14 2.19 1.94 0.058 31. BD ( 1) C 18 - C 19 /165. RY*( 1) C 17 0.68 1.95 0.033 31. BD ( 1) C 18 - C 19 /166. RY*( 2) C 17 1.35 1.40 0.039 31. BD ( 1) C 18 - C 19 /208. BD*( 1) C 2 - C 14 3.71 1.05 0.056 31. BD ( 1) C 18 - C 19 /225. BD*( 1) C 14 - C 19 2.43 1.21 0.048 31. BD ( 1) C 18 - C 19 /231. BD*( 1) C 17 - C 18 1.53 1.21 0.039 31. BD ( 1) C 18 - C 19 /232. BD*( 1) C 17 - H 22 1.88 1.17 0.042 31. BD ( 1) C 18 - C 19 /235. BD*( 1) C 18 - H 21 0.82 1.16 0.028 31. BD ( 1) C 18 - C 19 /236. BD*( 1) C 19 - H 20 1.52 1.37 0.041 32. BD ( 2) C 18 - C 19 /139. RY*( 5) C 14 0.64 1.45 0.030 32. BD ( 2) C 18 - C 19 /168. RY*( 4) C 17 1.03 1.01 0.032 32. BD ( 2) C 18 - C 19 /224. BD*( 2) C 14 - C 15 18.54 0.26 0.063 32. BD ( 2) C 18 - C 19 /229. BD*( 2) C 16 - C 17 20.02 0.27 0.067 33. BD ( 1) C 18 - H 21 /165. RY*( 1) C 17 1.09 1.79 0.040 33. BD ( 1) C 18 - H 21 /185. RY*( 1) C 19 1.05 1.81 0.039 33. BD ( 1) C 18 - H 21 /225. BD*( 1) C 14 - C 19 3.75 1.05 0.056 33. BD ( 1) C 18 - H 21 /228. BD*( 1) C 16 - C 17 3.18 1.05 0.052 33. BD ( 1) C 18 - H 21 /231. BD*( 1) C 17 - C 18 0.55 1.05 0.021 33. BD ( 1) C 18 - H 21 /233. BD*( 1) C 18 - C 19 0.69 1.06 0.024 34. BD ( 1) C 19 - H 20 / 80. RY*( 1) C 4 0.99 1.80 0.039 34. BD ( 1) C 19 - H 20 /134. RY*( 1) H 13 6.71 1.27 0.084 34. BD ( 1) C 19 - H 20 /135. RY*( 1) C 14 0.92 1.75 0.037 34. BD ( 1) C 19 - H 20 /136. RY*( 2) C 14 1.31 1.77 0.044 34. BD ( 1) C 19 - H 20 /175. RY*( 1) C 18 1.99 1.78 0.054 34. BD ( 1) C 19 - H 20 /212. BD*( 1) C 4 - C 5 1.19 1.05 0.032 34. BD ( 1) C 19 - H 20 /214. BD*( 1) C 4 - H 13 62.53 1.20 0.246 34. BD ( 1) C 19 - H 20 /223. BD*( 1) C 14 - C 15 3.65 1.04 0.056 34. BD ( 1) C 19 - H 20 /231. BD*( 1) C 17 - C 18 3.23 1.05 0.053 34. BD ( 1) C 19 - H 20 /236. BD*( 1) C 19 - H 20 2.98 1.20 0.054 35. CR ( 1) C 1 / 60. RY*( 1) C 2 1.57 11.31 0.119 35. CR ( 1) C 1 /200. RY*( 1) H 25 0.60 10.83 0.072 35. CR ( 1) C 1 /201. RY*( 1) H 26 0.55 10.74 0.068 35. CR ( 1) C 1 /202. RY*( 1) H 27 0.55 10.74 0.068 35. CR ( 1) C 1 /207. BD*( 1) C 2 - C 3 0.52 10.45 0.066 35. CR ( 1) C 1 /208. BD*( 1) C 2 - C 14 0.50 10.45 0.065 36. CR ( 1) C 2 / 51. RY*( 2) C 1 1.15 10.84 0.100 36. CR ( 1) C 2 / 71. RY*( 2) C 3 0.69 11.44 0.079 36. CR ( 1) C 2 /136. RY*( 2) C 14 0.58 11.43 0.073 37. CR ( 1) C 3 / 61. RY*( 2) C 2 1.07 11.11 0.097 37. CR ( 1) C 3 / 81. RY*( 2) C 4 1.14 11.09 0.100 37. CR ( 1) C 3 /121. RY*( 2) C 8 1.42 10.91 0.111 37. CR ( 1) C 3 /212. BD*( 1) C 4 - C 5 0.58 10.63 0.070 37. CR ( 1) C 3 /214. BD*( 1) C 4 - H 13 0.66 10.78 0.077 37. CR ( 1) C 3 /220. BD*( 1) C 7 - C 8 0.54 10.63 0.068 37. CR ( 1) C 3 /222. BD*( 1) C 8 - H 9 0.54 10.56 0.068 38. CR ( 1) C 4 / 70. RY*( 1) C 3 2.11 11.29 0.138 38. CR ( 1) C 4 / 91. RY*( 2) C 5 1.53 10.78 0.115 38. CR ( 1) C 4 /134. RY*( 1) H 13 0.75 10.82 0.081 38. CR ( 1) C 4 /207. BD*( 1) C 2 - C 3 0.87 10.44 0.086 38. CR ( 1) C 4 /210. BD*( 1) C 3 - C 8 0.83 10.59 0.084 38. CR ( 1) C 4 /215. BD*( 1) C 5 - C 6 0.60 10.60 0.071 38. CR ( 1) C 4 /216. BD*( 1) C 5 - H 12 0.51 10.55 0.065 39. CR ( 1) C 5 / 81. RY*( 2) C 4 1.39 11.07 0.111 39. CR ( 1) C 5 /101. RY*( 2) C 6 1.54 10.79 0.115 39. CR ( 1) C 5 /133. RY*( 1) H 12 0.51 10.64 0.066 39. CR ( 1) C 5 /209. BD*( 1) C 3 - C 4 0.82 10.60 0.083 39. CR ( 1) C 5 /214. BD*( 1) C 4 - H 13 0.59 10.76 0.072 39. CR ( 1) C 5 /217. BD*( 1) C 6 - C 7 0.60 10.60 0.071 39. CR ( 1) C 5 /219. BD*( 1) C 6 - H 11 0.53 10.56 0.067 40. CR ( 1) C 6 / 91. RY*( 2) C 5 1.43 10.79 0.111 40. CR ( 1) C 6 /111. RY*( 2) C 7 1.44 10.80 0.111 40. CR ( 1) C 6 /132. RY*( 1) H 11 0.52 10.65 0.067 40. CR ( 1) C 6 /212. BD*( 1) C 4 - C 5 0.62 10.62 0.073 40. CR ( 1) C 6 /216. BD*( 1) C 5 - H 12 0.55 10.56 0.068 40. CR ( 1) C 6 /220. BD*( 1) C 7 - C 8 0.62 10.61 0.073 40. CR ( 1) C 6 /221. BD*( 1) C 7 - H 10 0.54 10.56 0.067 41. CR ( 1) C 7 /101. RY*( 2) C 6 1.51 10.79 0.114 41. CR ( 1) C 7 /121. RY*( 2) C 8 1.18 10.89 0.101 41. CR ( 1) C 7 /124. RY*( 5) C 8 0.53 11.14 0.069 41. CR ( 1) C 7 /131. RY*( 1) H 10 0.52 10.65 0.066 41. CR ( 1) C 7 /210. BD*( 1) C 3 - C 8 0.72 10.59 0.078 41. CR ( 1) C 7 /215. BD*( 1) C 5 - C 6 0.61 10.60 0.072 41. CR ( 1) C 7 /219. BD*( 1) C 6 - H 11 0.52 10.56 0.067 41. CR ( 1) C 7 /222. BD*( 1) C 8 - H 9 0.60 10.54 0.071 42. CR ( 1) C 8 / 71. RY*( 2) C 3 1.65 11.34 0.122 42. CR ( 1) C 8 /111. RY*( 2) C 7 1.64 10.80 0.119 42. CR ( 1) C 8 /130. RY*( 1) H 9 0.53 10.71 0.067 42. CR ( 1) C 8 /207. BD*( 1) C 2 - C 3 0.88 10.45 0.086 42. CR ( 1) C 8 /209. BD*( 1) C 3 - C 4 0.91 10.60 0.088 42. CR ( 1) C 8 /217. BD*( 1) C 6 - C 7 0.60 10.61 0.071 42. CR ( 1) C 8 /221. BD*( 1) C 7 - H 10 0.51 10.57 0.066 43. CR ( 1) C 14 / 61. RY*( 2) C 2 1.22 11.11 0.104 43. CR ( 1) C 14 /146. RY*( 2) C 15 1.41 10.91 0.111 43. CR ( 1) C 14 /186. RY*( 2) C 19 1.14 11.09 0.100 43. CR ( 1) C 14 /226. BD*( 1) C 15 - C 16 0.54 10.63 0.068 43. CR ( 1) C 14 /227. BD*( 1) C 15 - H 24 0.55 10.57 0.068 43. CR ( 1) C 14 /233. BD*( 1) C 18 - C 19 0.58 10.63 0.070 43. CR ( 1) C 14 /236. BD*( 1) C 19 - H 20 0.66 10.78 0.077 44. CR ( 1) C 15 /136. RY*( 2) C 14 1.84 11.33 0.129 44. CR ( 1) C 15 /156. RY*( 2) C 16 1.63 10.80 0.119 44. CR ( 1) C 15 /199. RY*( 1) H 24 0.57 10.74 0.070 44. CR ( 1) C 15 /208. BD*( 1) C 2 - C 14 0.88 10.45 0.086 44. CR ( 1) C 15 /225. BD*( 1) C 14 - C 19 0.91 10.60 0.088 44. CR ( 1) C 15 /228. BD*( 1) C 16 - C 17 0.59 10.61 0.071 44. CR ( 1) C 15 /230. BD*( 1) C 16 - H 23 0.51 10.57 0.066 45. CR ( 1) C 16 /146. RY*( 2) C 15 1.20 10.88 0.102 45. CR ( 1) C 16 /149. RY*( 5) C 15 0.52 11.13 0.068 45. CR ( 1) C 16 /166. RY*( 2) C 17 1.51 10.79 0.114 45. CR ( 1) C 16 /198. RY*( 1) H 23 0.52 10.65 0.066 45. CR ( 1) C 16 /223. BD*( 1) C 14 - C 15 0.73 10.59 0.079 45. CR ( 1) C 16 /227. BD*( 1) C 15 - H 24 0.61 10.54 0.072 45. CR ( 1) C 16 /231. BD*( 1) C 17 - C 18 0.61 10.60 0.072 45. CR ( 1) C 16 /232. BD*( 1) C 17 - H 22 0.52 10.56 0.066 46. CR ( 1) C 17 /156. RY*( 2) C 16 1.43 10.79 0.111 46. CR ( 1) C 17 /176. RY*( 2) C 18 1.44 10.79 0.111 46. CR ( 1) C 17 /197. RY*( 1) H 22 0.52 10.65 0.067 46. CR ( 1) C 17 /226. BD*( 1) C 15 - C 16 0.62 10.61 0.073 46. CR ( 1) C 17 /230. BD*( 1) C 16 - H 23 0.54 10.57 0.067 46. CR ( 1) C 17 /233. BD*( 1) C 18 - C 19 0.62 10.62 0.072 46. CR ( 1) C 17 /235. BD*( 1) C 18 - H 21 0.55 10.56 0.068 47. CR ( 1) C 18 /166. RY*( 2) C 17 1.54 10.79 0.115 47. CR ( 1) C 18 /186. RY*( 2) C 19 1.40 11.07 0.111 47. CR ( 1) C 18 /196. RY*( 1) H 21 0.51 10.64 0.066 47. CR ( 1) C 18 /225. BD*( 1) C 14 - C 19 0.81 10.60 0.083 47. CR ( 1) C 18 /228. BD*( 1) C 16 - C 17 0.60 10.60 0.071 47. CR ( 1) C 18 /232. BD*( 1) C 17 - H 22 0.53 10.56 0.067 47. CR ( 1) C 18 /236. BD*( 1) C 19 - H 20 0.58 10.76 0.072 48. CR ( 1) C 19 /135. RY*( 1) C 14 2.10 11.30 0.138 48. CR ( 1) C 19 /176. RY*( 2) C 18 1.53 10.78 0.115 48. CR ( 1) C 19 /195. RY*( 1) H 20 0.76 10.82 0.081 48. CR ( 1) C 19 /208. BD*( 1) C 2 - C 14 0.87 10.44 0.085 48. CR ( 1) C 19 /223. BD*( 1) C 14 - C 15 0.83 10.59 0.084 48. CR ( 1) C 19 /231. BD*( 1) C 17 - C 18 0.60 10.60 0.071 48. CR ( 1) C 19 /235. BD*( 1) C 18 - H 21 0.51 10.55 0.065 49. LP*( 1) C 2 / 52. RY*( 3) C 1 0.53 1.39 0.043 49. LP*( 1) C 2 / 75. RY*( 6) C 3 0.74 1.47 0.052 49. LP*( 1) C 2 /140. RY*( 6) C 14 0.77 1.48 0.053 49. LP*( 1) C 2 /205. BD*( 1) C 1 - H 26 1.86 0.59 0.052 49. LP*( 1) C 2 /206. BD*( 1) C 1 - H 27 1.86 0.59 0.052 49. LP*( 1) C 2 /211. BD*( 2) C 3 - C 8 24.44 0.16 0.076 49. LP*( 1) C 2 /224. BD*( 2) C 14 - C 15 24.77 0.15 0.076 211. BD*( 2) C 3 - C 8 / 74. RY*( 5) C 3 0.83 1.21 0.062 211. BD*( 2) C 3 - C 8 /122. RY*( 3) C 8 1.38 1.41 0.086 211. BD*( 2) C 3 - C 8 /213. BD*( 2) C 4 - C 5 224.72 0.01 0.075 211. BD*( 2) C 3 - C 8 /218. BD*( 2) C 6 - C 7 164.03 0.02 0.077 213. BD*( 2) C 4 - C 5 / 84. RY*( 5) C 4 1.18 1.24 0.097 213. BD*( 2) C 4 - C 5 / 93. RY*( 4) C 5 0.90 0.80 0.068 218. BD*( 2) C 6 - C 7 /103. RY*( 4) C 6 1.59 0.74 0.082 218. BD*( 2) C 6 - C 7 /113. RY*( 4) C 7 1.72 0.72 0.084 224. BD*( 2) C 14 - C 15 /139. RY*( 5) C 14 0.82 1.19 0.061 224. BD*( 2) C 14 - C 15 /147. RY*( 3) C 15 1.33 1.43 0.085 224. BD*( 2) C 14 - C 15 /229. BD*( 2) C 16 - C 17 158.54 0.02 0.077 224. BD*( 2) C 14 - C 15 /234. BD*( 2) C 18 - C 19 208.52 0.01 0.075 229. BD*( 2) C 16 - C 17 /158. RY*( 4) C 16 1.74 0.73 0.086 229. BD*( 2) C 16 - C 17 /168. RY*( 4) C 17 1.60 0.74 0.083 234. BD*( 2) C 18 - C 19 /178. RY*( 4) C 18 1.05 0.76 0.072 234. BD*( 2) C 18 - C 19 /189. RY*( 5) C 19 1.11 1.29 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C14H13) 1. BD ( 1) C 1 - C 2 1.99022 -0.78822 209(v),225(v),70(v),136(v) 71(v),135(v) 2. BD ( 1) C 1 - H 25 1.98589 -0.66541 207(v),227(r),61(v) 3. BD ( 1) C 1 - H 26 1.96203 -0.66322 49(v),208(v),62(v) 4. BD ( 1) C 1 - H 27 1.96203 -0.66322 49(v),208(v),62(v) 5. BD ( 1) C 2 - C 3 1.98214 -0.80021 212(v),223(v),220(v),210(g) 209(g),135(v),120(v),80(v) 204(v),50(v) 6. BD ( 1) C 2 - C 14 1.98188 -0.80098 233(v),210(v),226(v),223(g) 70(v),225(g),145(v),185(v) 50(v) 7. BD ( 1) C 3 - C 4 1.97835 -0.83932 210(g),212(g),222(v),214(g) 216(v),207(g),203(v),91(v) 61(v),90(v),121(v) 8. BD ( 1) C 3 - C 8 1.97964 -0.84100 209(g),214(v),220(g),221(v) 207(g),60(v),208(v),111(v) 110(v),222(g),81(v) 9. BD ( 2) C 3 - C 8 1.56031 -0.39707 49(v),213(v),218(v),83(v) 113(v) 10. BD ( 1) C 4 - C 5 1.98026 -0.81984 207(v),209(g),71(v),219(v) 214(g),215(g),101(v),216(g) 100(v) 11. BD ( 2) C 4 - C 5 1.65122 -0.38940 218(v),211(v),103(v),74(v) 12. BD ( 1) C 4 - H 13 1.90057 -0.65444 236(r),195(r),210(v),215(v) 214(g),90(v),71(v),233(r) 185(r),70(v) 13. BD ( 1) C 5 - C 6 1.98435 -0.82271 221(v),214(v),212(g),111(v) 217(g),80(v),81(v),216(g) 219(g),110(v) 14. BD ( 1) C 5 - H 12 1.98362 -0.65992 209(v),217(v),100(v),80(v) 212(g),215(g) 15. BD ( 1) C 6 - C 7 1.98468 -0.82281 222(v),216(v),220(g),215(g) 91(v),121(v),221(g),219(g) 90(v),120(v) 16. BD ( 2) C 6 - C 7 1.56261 -0.38201 211(v),213(v),123(v),93(v) 17. BD ( 1) C 6 - H 11 1.98396 -0.66208 220(v),212(v),110(v),90(v) 217(g) 18. BD ( 1) C 7 - C 8 1.98216 -0.82394 207(v),70(v),210(g),219(v) 217(g),101(v),222(g),221(g) 100(v) 19. BD ( 1) C 7 - H 10 1.98374 -0.65803 210(v),215(v),100(v),120(v) 220(g),217(g) 20. BD ( 1) C 8 - H 9 1.98211 -0.67411 209(v),217(v),110(v),71(v) 210(g),220(g) 21. BD ( 1) C 14 - C 15 1.97970 -0.84283 225(g),236(v),226(g),230(v) 208(g),60(v),207(v),156(v) 227(g),155(v),186(v) 22. BD ( 2) C 14 - C 15 1.55338 -0.39833 49(v),234(v),229(v),188(v) 158(v) 23. BD ( 1) C 14 - C 19 1.97812 -0.84075 223(g),233(g),227(v),236(g) 235(v),208(g),203(v),176(v) 61(v),175(v),146(v),60(v) 24. BD ( 1) C 15 - C 16 1.98184 -0.82561 208(v),135(v),223(g),232(v) 228(g),166(v),227(g),230(g) 165(v) 25. BD ( 1) C 15 - H 24 1.97936 -0.67702 225(v),228(v),204(r),155(v) 136(v),223(g),135(v),226(g) 26. BD ( 1) C 16 - C 17 1.98456 -0.82416 227(v),235(v),226(g),231(g) 176(v),146(v),230(g),145(v) 232(g),175(v) 27. BD ( 2) C 16 - C 17 1.56350 -0.38339 224(v),234(v),148(v),178(v) 28. BD ( 1) C 16 - H 23 1.98373 -0.65911 223(v),231(v),165(v),145(v) 226(g),228(g) 29. BD ( 1) C 17 - C 18 1.98442 -0.82436 230(v),236(v),233(g),156(v) 228(g),185(v),186(v),235(g) 232(g),155(v) 30. BD ( 1) C 17 - H 22 1.98394 -0.66352 226(v),233(v),155(v),175(v) 228(g) 31. BD ( 1) C 18 - C 19 1.98026 -0.82100 208(v),225(g),136(v),232(v) 236(g),231(g),166(v),235(g) 165(v) 32. BD ( 2) C 18 - C 19 1.65266 -0.39064 229(v),224(v),168(v),139(v) 33. BD ( 1) C 18 - H 21 1.98360 -0.66121 225(v),228(v),165(v),185(v) 233(g),231(g) 34. BD ( 1) C 19 - H 20 1.90093 -0.65517 214(r),134(r),223(v),231(v) 236(g),175(v),136(v),212(r) 80(r),135(v) 35. CR ( 1) C 1 1.99933 -10.21910 60(v),200(v),201(v),202(v) 207(v),208(v) 36. CR ( 1) C 2 1.99922 -10.31695 51(v),71(v),136(v) 37. CR ( 1) C 3 1.99899 -10.23363 121(v),81(v),61(v),214(v) 212(v),222(v),220(v) 38. CR ( 1) C 4 1.99899 -10.20546 70(v),91(v),207(v),210(v) 134(v),215(v),216(v) 39. CR ( 1) C 5 1.99916 -10.20928 101(v),81(v),209(v),214(v) 217(v),219(v),133(v) 40. CR ( 1) C 6 1.99915 -10.21702 111(v),91(v),220(v),212(v) 216(v),221(v),132(v) 41. CR ( 1) C 7 1.99917 -10.20997 101(v),121(v),210(v),215(v) 222(v),124(v),219(v),131(v) 42. CR ( 1) C 8 1.99909 -10.21791 71(v),111(v),209(v),207(v) 217(v),130(v),221(v) 43. CR ( 1) C 14 1.99898 -10.23553 146(v),61(v),186(v),236(v) 233(v),227(v),226(v) 44. CR ( 1) C 15 1.99908 -10.21958 136(v),156(v),225(v),208(v) 228(v),199(v),230(v) 45. CR ( 1) C 16 1.99917 -10.21120 166(v),146(v),223(v),227(v) 231(v),232(v),149(v),198(v) 46. CR ( 1) C 17 1.99915 -10.21876 176(v),156(v),226(v),233(v) 235(v),230(v),197(v) 47. CR ( 1) C 18 1.99916 -10.21085 166(v),186(v),225(v),236(v) 228(v),232(v),196(v) 48. CR ( 1) C 19 1.99898 -10.20647 135(v),176(v),208(v),223(v) 195(v),231(v),235(v) 49. LP*( 1) C 2 0.63327 -0.28697 224(v),211(v),205(v),206(v) 140(v),75(v),52(v) 50. RY*( 1) C 1 0.00203 0.70011 51. RY*( 2) C 1 0.00048 0.52298 52. RY*( 3) C 1 0.00035 1.10488 53. RY*( 4) C 1 0.00005 1.55400 54. RY*( 5) C 1 0.00005 1.30768 55. RY*( 6) C 1 0.00002 2.02854 56. RY*( 7) C 1 0.00002 1.44916 57. RY*( 8) C 1 0.00001 1.68069 58. RY*( 9) C 1 0.00001 4.00261 59. RY*( 10) C 1 0.00001 1.97423 60. RY*( 1) C 2 0.00509 1.08962 61. RY*( 2) C 2 0.00287 0.87604 62. RY*( 3) C 2 0.00121 0.90849 63. RY*( 4) C 2 0.00061 1.65320 64. RY*( 5) C 2 0.00038 1.10199 65. RY*( 6) C 2 0.00025 1.83990 66. RY*( 7) C 2 0.00008 1.27374 67. RY*( 8) C 2 0.00006 2.01851 68. RY*( 9) C 2 0.00001 3.97894 69. RY*( 10) C 2 0.00002 2.14536 70. RY*( 1) C 3 0.00528 1.08463 71. RY*( 2) C 3 0.00510 1.12157 72. RY*( 3) C 3 0.00078 1.74779 73. RY*( 4) C 3 0.00039 0.93197 74. RY*( 5) C 3 0.00028 1.07764 75. RY*( 6) C 3 0.00021 1.17877 76. RY*( 7) C 3 0.00012 2.17194 77. RY*( 8) C 3 0.00009 2.15175 78. RY*( 9) C 3 0.00006 3.67284 79. RY*( 10) C 3 0.00001 2.57539 80. RY*( 1) C 4 0.00499 1.14654 81. RY*( 2) C 4 0.00229 0.85863 82. RY*( 3) C 4 0.00093 1.00298 83. RY*( 4) C 4 0.00077 1.24369 84. RY*( 5) C 4 0.00034 1.11927 85. RY*( 6) C 4 0.00010 2.24236 86. RY*( 7) C 4 0.00005 3.63001 87. RY*( 8) C 4 0.00005 2.14451 88. RY*( 9) C 4 0.00000 1.53247 89. RY*( 10) C 4 0.00001 2.54332 90. RY*( 1) C 5 0.00515 1.12306 91. RY*( 2) C 5 0.00275 0.57721 92. RY*( 3) C 5 0.00043 1.67780 93. RY*( 4) C 5 0.00030 0.67852 94. RY*( 5) C 5 0.00026 1.08254 95. RY*( 6) C 5 0.00011 2.17340 96. RY*( 7) C 5 0.00004 2.95784 97. RY*( 8) C 5 0.00001 2.88518 98. RY*( 9) C 5 0.00001 2.26245 99. RY*( 10) C 5 0.00000 1.54728 100. RY*( 1) C 6 0.00467 1.12586 101. RY*( 2) C 6 0.00251 0.57683 102. RY*( 3) C 6 0.00060 1.77106 103. RY*( 4) C 6 0.00020 0.62007 104. RY*( 5) C 6 0.00017 0.93565 105. RY*( 6) C 6 0.00010 2.17760 106. RY*( 7) C 6 0.00004 3.33532 107. RY*( 8) C 6 0.00001 1.95853 108. RY*( 9) C 6 0.00000 1.49873 109. RY*( 10) C 6 0.00000 2.82736 110. RY*( 1) C 7 0.00502 1.10651 111. RY*( 2) C 7 0.00280 0.57890 112. RY*( 3) C 7 0.00043 1.76387 113. RY*( 4) C 7 0.00031 0.60053 114. RY*( 5) C 7 0.00025 0.99369 115. RY*( 6) C 7 0.00009 2.15971 116. RY*( 7) C 7 0.00004 3.16822 117. RY*( 8) C 7 0.00001 2.05222 118. RY*( 9) C 7 0.00000 1.53887 119. RY*( 10) C 7 0.00001 2.91125 120. RY*( 1) C 8 0.00432 1.11496 121. RY*( 2) C 8 0.00253 0.68036 122. RY*( 3) C 8 0.00091 1.28181 123. RY*( 4) C 8 0.00029 1.04424 124. RY*( 5) C 8 0.00024 0.92583 125. RY*( 6) C 8 0.00008 2.23922 126. RY*( 7) C 8 0.00004 3.34978 127. RY*( 8) C 8 0.00003 2.08134 128. RY*( 9) C 8 0.00001 1.56318 129. RY*( 10) C 8 0.00001 2.74995 130. RY*( 1) H 9 0.00087 0.49691 131. RY*( 1) H 10 0.00060 0.43888 132. RY*( 1) H 11 0.00064 0.43685 133. RY*( 1) H 12 0.00064 0.43120 134. RY*( 1) H 13 0.00339 0.61482 135. RY*( 1) C 14 0.00534 1.09638 136. RY*( 2) C 14 0.00508 1.11437 137. RY*( 3) C 14 0.00078 1.74707 138. RY*( 4) C 14 0.00038 0.94138 139. RY*( 5) C 14 0.00028 1.05464 140. RY*( 6) C 14 0.00021 1.19211 141. RY*( 7) C 14 0.00012 2.15829 142. RY*( 8) C 14 0.00009 2.15055 143. RY*( 9) C 14 0.00006 3.67510 144. RY*( 10) C 14 0.00001 2.57100 145. RY*( 1) C 15 0.00431 1.11911 146. RY*( 2) C 15 0.00237 0.67223 147. RY*( 3) C 15 0.00090 1.29832 148. RY*( 4) C 15 0.00030 1.02336 149. RY*( 5) C 15 0.00025 0.92173 150. RY*( 6) C 15 0.00008 2.24242 151. RY*( 7) C 15 0.00004 3.37694 152. RY*( 8) C 15 0.00003 2.07935 153. RY*( 9) C 15 0.00001 1.56268 154. RY*( 10) C 15 0.00001 2.72554 155. RY*( 1) C 16 0.00506 1.10539 156. RY*( 2) C 16 0.00279 0.57607 157. RY*( 3) C 16 0.00042 1.75012 158. RY*( 4) C 16 0.00031 0.61067 159. RY*( 5) C 16 0.00024 1.00067 160. RY*( 6) C 16 0.00009 2.16281 161. RY*( 7) C 16 0.00004 3.11388 162. RY*( 8) C 16 0.00001 2.04217 163. RY*( 9) C 16 0.00000 1.53859 164. RY*( 10) C 16 0.00001 2.95507 165. RY*( 1) C 17 0.00466 1.12478 166. RY*( 2) C 17 0.00251 0.57528 167. RY*( 3) C 17 0.00060 1.76953 168. RY*( 4) C 17 0.00020 0.61933 169. RY*( 5) C 17 0.00017 0.93586 170. RY*( 6) C 17 0.00010 2.17567 171. RY*( 7) C 17 0.00004 3.32823 172. RY*( 8) C 17 0.00001 1.95673 173. RY*( 9) C 17 0.00000 1.49642 174. RY*( 10) C 17 0.00000 2.82996 175. RY*( 1) C 18 0.00515 1.12206 176. RY*( 2) C 18 0.00275 0.57530 177. RY*( 3) C 18 0.00043 1.71706 178. RY*( 4) C 18 0.00029 0.63978 179. RY*( 5) C 18 0.00026 1.07830 180. RY*( 6) C 18 0.00011 2.17607 181. RY*( 7) C 18 0.00004 2.96106 182. RY*( 8) C 18 0.00001 2.88706 183. RY*( 9) C 18 0.00001 2.25339 184. RY*( 10) C 18 0.00000 1.54255 185. RY*( 1) C 19 0.00498 1.14732 186. RY*( 2) C 19 0.00229 0.85811 187. RY*( 3) C 19 0.00093 1.00750 188. RY*( 4) C 19 0.00078 1.18715 189. RY*( 5) C 19 0.00033 1.17187 190. RY*( 6) C 19 0.00010 2.23895 191. RY*( 7) C 19 0.00005 3.66080 192. RY*( 8) C 19 0.00005 2.13933 193. RY*( 9) C 19 0.00000 1.53295 194. RY*( 10) C 19 0.00001 2.51553 195. RY*( 1) H 20 0.00338 0.61333 196. RY*( 1) H 21 0.00064 0.43013 197. RY*( 1) H 22 0.00064 0.43575 198. RY*( 1) H 23 0.00061 0.43753 199. RY*( 1) H 24 0.00074 0.52091 200. RY*( 1) H 25 0.00054 0.61181 201. RY*( 1) H 26 0.00057 0.52251 202. RY*( 1) H 27 0.00057 0.52251 203. BD*( 1) C 1 - C 2 0.00727 0.20356 204. BD*( 1) C 1 - H 25 0.00770 0.32087 205. BD*( 1) C 1 - H 26 0.00495 0.30440 206. BD*( 1) C 1 - H 27 0.00495 0.30440 207. BD*( 1) C 2 - C 3 0.02604 0.23152 208. BD*( 1) C 2 - C 14 0.02627 0.23212 209. BD*( 1) C 3 - C 4 0.02004 0.38676 210. BD*( 1) C 3 - C 8 0.01990 0.38466 211. BD*( 2) C 3 - C 8 0.41450 -0.13149 213(v),218(v),49(v),122(g) 74(g) 212. BD*( 1) C 4 - C 5 0.01426 0.39889 213. BD*( 2) C 4 - C 5 0.24657 -0.12111 218(v),211(v),234(r),84(g) 93(g) 214. BD*( 1) C 4 - H 13 0.08595 0.54716 215. BD*( 1) C 5 - C 6 0.01393 0.39271 216. BD*( 1) C 5 - H 12 0.01018 0.34363 217. BD*( 1) C 6 - C 7 0.01284 0.39325 218. BD*( 2) C 6 - C 7 0.27743 -0.11575 213(v),211(v),113(g),103(g) 219. BD*( 1) C 6 - H 11 0.00990 0.34683 220. BD*( 1) C 7 - C 8 0.01208 0.39312 221. BD*( 1) C 7 - H 10 0.00944 0.34764 222. BD*( 1) C 8 - H 9 0.01026 0.32540 223. BD*( 1) C 14 - C 15 0.02013 0.38304 224. BD*( 2) C 14 - C 15 0.41449 -0.13322 234(v),229(v),49(v),147(g) 139(g) 225. BD*( 1) C 14 - C 19 0.01990 0.38533 226. BD*( 1) C 15 - C 16 0.01230 0.39192 227. BD*( 1) C 15 - H 24 0.01285 0.33012 228. BD*( 1) C 16 - C 17 0.01285 0.39177 229. BD*( 2) C 16 - C 17 0.27394 -0.11707 234(v),224(v),158(g),168(g) 230. BD*( 1) C 16 - H 23 0.00944 0.34653 231. BD*( 1) C 17 - C 18 0.01393 0.39114 232. BD*( 1) C 17 - H 22 0.00989 0.34564 233. BD*( 1) C 18 - C 19 0.01428 0.39764 234. BD*( 2) C 18 - C 19 0.24180 -0.12215 229(v),224(v),213(r),189(g) 178(g) 235. BD*( 1) C 18 - H 21 0.01018 0.34261 236. BD*( 1) C 19 - H 20 0.08636 0.54645 ------------------------------- Total Lewis 92.83941 ( 96.7077%) Valence non-Lewis 3.02007 ( 3.1459%) Rydberg non-Lewis 0.14052 ( 0.1464%) ------------------------------- Total unit 1 96.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-2-48\SP\RB3LYP\6-31G(d)\C14H13(1+)\AVANAARTSEN\11-Mar -2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connecti vity\\C14H13(+1)\\1,1\C\C,1,1.54\C,2,1.54,1,120.\C,3,1.4245,2,120.,1,- 180.,0\C,4,1.4245,3,120.,2,179.9999991,0\C,5,1.4245,4,120.,3,0.0000008 5,0\C,6,1.4245,5,120.,4,0.,0\C,7,1.4245,6,120.,5,0.,0\H,8,1.09,7,120., 6,-179.9999988,0\H,7,1.09,6,120.,5,180.,0\H,6,1.09,7,120.,8,179.999998 8,0\H,5,1.09,6,120.,7,180.,0\H,4,1.09,5,120.,6,-180.,0\C,2,1.54,1,120. ,3,-180.,0\C,14,1.4245,2,120.,1,0.,0\C,15,1.4245,14,120.,2,-179.999998 3,0\C,16,1.4245,15,120.,14,0.,0\C,17,1.4245,16,120.,15,-0.00000085,0\C ,14,1.4245,15,120.,16,0.00000148,0\H,19,1.09,14,120.,15,-180.,0\H,18,1 .09,19,120.,14,-180.,0\H,17,1.09,16,120.,15,179.9999988,0\H,16,1.09,15 ,120.,14,-180.,0\H,15,1.09,16,120.,17,-179.9999988,0\H,1,1.09,2,109.47 122063,3,-179.9999991,0\H,1,1.09,2,109.47122063,3,-60.,0\H,1,1.09,2,10 9.47122063,3,60.,0\\Version=ES64L-G16RevB.01\State=1-A'\HF=-540.948880 1\RMSD=8.074e-09\Dipole=-0.0170384,0.,-0.3237761\Quadrupole=19.4132769 ,-20.8467239,1.433447,-0.0000003,-0.2675991,0.\PG=CS [SG(C14H11),X(H2) ]\\@ IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 0 days 0 hours 3 minutes 4.4 seconds. Elapsed time: 0 days 0 hours 3 minutes 4.8 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 11 15:03:52 2019.