Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/611211/Gau-12067.inp" -scrdir="/scratch/webmo-5066/611211/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 12068. 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 22-Apr-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; ------ C14H12 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 3 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 5 A9 4 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 8 D10 0 H 2 B13 1 A12 3 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 15 B19 16 A18 17 D17 0 H 20 B20 15 A19 16 D18 0 H 19 B21 20 A20 15 D19 0 H 18 B22 17 A21 16 D20 0 H 17 B23 18 A22 19 D21 0 H 16 B24 17 A23 18 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.309 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 1.09 B14 1.54 B15 1.4245 B16 1.4245 B17 1.4245 B18 1.4245 B19 1.4245 B20 1.09 B21 1.09 B22 1.09 B23 1.09 B24 1.09 B25 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 120. A24 120. D1 180. D2 -180. D3 0. D4 0. D5 0. D6 -180. D7 180. D8 -180. D9 -180. D10 -180. D11 -180. D12 180. D13 -180. D14 -180. D15 0. D16 0. D17 0. D18 180. D19 -180. D20 180. D21 -180. D22 180. D23 0. 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 1.309000 3 6 0 1.333679 0.000000 2.079000 4 6 0 1.333679 0.000000 3.503500 5 6 0 2.567332 0.000000 4.215750 6 6 0 3.800985 0.000000 3.503500 7 6 0 3.800985 0.000000 2.079000 8 6 0 2.567332 0.000000 1.366750 9 1 0 2.567332 0.000000 0.276750 10 1 0 4.744953 0.000000 1.534000 11 1 0 4.744953 0.000000 4.048500 12 1 0 2.567332 0.000000 5.305750 13 1 0 0.389711 0.000000 4.048500 14 1 0 -0.943968 0.000000 1.854000 15 6 0 -1.333679 0.000000 -0.770000 16 6 0 -1.333679 0.000000 -2.194500 17 6 0 -2.567332 0.000000 -2.906750 18 6 0 -3.800985 0.000000 -2.194500 19 6 0 -3.800985 0.000000 -0.770000 20 6 0 -2.567332 0.000000 -0.057750 21 1 0 -2.567332 0.000000 1.032250 22 1 0 -4.744953 0.000000 -0.225000 23 1 0 -4.744953 0.000000 -2.739500 24 1 0 -2.567332 0.000000 -3.996750 25 1 0 -0.389711 0.000000 -2.739500 26 1 0 0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309000 0.000000 3 C 2.470008 1.540000 0.000000 4 C 3.748761 2.567982 1.424500 0.000000 5 C 4.935964 3.878194 2.467306 1.424500 0.000000 6 C 5.169333 4.389000 2.849000 2.467306 1.424500 7 C 4.332405 3.878194 2.467306 2.849000 2.467306 8 C 2.908471 2.567982 1.424500 2.467306 2.849000 9 H 2.582206 2.767081 2.184034 3.454536 3.939000 10 H 4.986756 4.750285 3.454536 3.939000 3.454536 11 H 6.237382 5.479000 3.939000 3.454536 2.184034 12 H 5.894250 4.750285 3.454536 2.184034 1.090000 13 H 4.067214 2.767081 2.184034 1.090000 2.184034 14 H 2.080479 1.090000 2.288733 2.812210 4.231677 15 C 1.540000 2.470008 3.902768 5.037619 6.330529 16 C 2.567982 3.748761 5.037619 6.291423 7.503945 17 C 3.878194 4.935964 6.330529 7.503945 8.780364 18 C 4.389000 5.169333 6.680388 7.670201 9.035861 19 C 3.878194 4.332405 5.872102 6.680388 8.087841 20 C 2.567982 2.908471 4.447875 5.282082 6.680388 21 H 2.767081 2.582206 4.039007 4.617896 6.041478 22 H 4.750285 4.986756 6.500630 7.131023 8.555103 23 H 5.479000 6.237382 7.756785 8.713485 10.091829 24 H 4.750285 5.894250 7.220293 8.454090 9.685553 25 H 2.767081 4.067214 5.117423 6.476506 7.557752 26 H 1.090000 2.080479 2.652782 4.067214 5.029916 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 H 5.023488 4.750285 3.544946 3.849279 5.697914 15 C 6.680388 5.872102 4.447875 4.039007 6.500630 16 C 7.670201 6.680388 5.282082 4.617896 7.131023 17 C 9.035861 8.087841 6.680388 6.041478 8.555103 18 C 9.500377 8.720824 7.296436 6.830999 9.323882 19 C 8.720824 8.118298 6.717230 6.453771 8.851072 20 C 7.296436 6.717230 5.328600 5.145549 7.483528 21 H 6.830999 6.453771 5.145549 5.189948 7.329480 22 H 9.323882 8.851072 7.483528 7.329480 9.651549 23 H 10.583389 9.810760 8.386347 7.909948 10.407744 24 H 9.839168 8.801716 7.425087 6.680388 9.168354 25 H 7.519108 6.385913 5.060178 4.223964 6.680388 26 H 4.955089 3.879166 2.508007 1.819502 4.332405 11 12 13 14 15 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.355242 2.514500 0.000000 14 H 6.097512 4.923800 2.567982 0.000000 15 C 7.756785 7.220293 5.117423 2.652782 0.000000 16 C 8.713485 8.454090 6.476506 4.067214 1.424500 17 C 10.091829 9.685553 7.557752 5.029916 2.467306 18 C 10.583389 9.839168 7.519108 4.955089 2.849000 19 C 9.810760 8.801716 6.385913 3.879166 2.467306 20 C 8.386347 7.425087 5.060178 2.508007 1.424500 21 H 7.909948 6.680388 4.223964 1.819502 2.184034 22 H 10.407744 9.168354 6.680388 4.332405 3.454536 23 H 11.667702 10.871778 8.511270 5.962192 3.939000 24 H 10.871778 10.625502 8.571473 6.071786 3.454536 25 H 8.511270 8.571473 6.832602 4.626818 2.184034 26 H 5.962192 6.071786 4.626818 3.052786 2.288733 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 C 2.467306 2.849000 2.467306 1.424500 0.000000 21 H 3.454536 3.939000 3.454536 2.184034 1.090000 22 H 3.939000 3.454536 2.184034 1.090000 2.184034 23 H 3.454536 2.184034 1.090000 2.184034 3.454536 24 H 2.184034 1.090000 2.184034 3.454536 3.939000 25 H 1.090000 2.184034 3.454536 3.939000 3.454536 26 H 2.812210 4.231677 5.023488 4.750285 3.544946 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 4.355242 5.029000 4.355242 2.514500 0.000000 26 H 3.849279 5.697914 6.097512 4.923800 2.567982 26 26 H 0.000000 Stoichiometry C14H12(3) Framework group C2H[SGH(C14H12)] Deg. of freedom 25 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566814 0.327250 0.000000 2 6 0 0.566814 -0.327250 0.000000 3 6 0 0.566814 -1.867250 0.000000 4 6 0 1.800467 -2.579500 -0.000000 5 6 0 1.800467 -4.004000 0.000000 6 6 0 0.566814 -4.716250 0.000000 7 6 0 -0.666840 -4.004000 0.000000 8 6 0 -0.666840 -2.579500 0.000000 9 1 0 -1.610807 -2.034500 0.000000 10 1 0 -1.610807 -4.549000 0.000000 11 1 0 0.566814 -5.806250 0.000000 12 1 0 2.744435 -4.549000 -0.000000 13 1 0 2.744435 -2.034500 -0.000000 14 1 0 1.510781 0.217750 -0.000000 15 6 0 -0.566814 1.867250 0.000000 16 6 0 -1.800467 2.579500 0.000000 17 6 0 -1.800467 4.004000 0.000000 18 6 0 -0.566814 4.716250 0.000000 19 6 0 0.666840 4.004000 0.000000 20 6 0 0.666840 2.579500 0.000000 21 1 0 1.610807 2.034500 0.000000 22 1 0 1.610807 4.549000 0.000000 23 1 0 -0.566814 5.806250 0.000000 24 1 0 -2.744435 4.549000 0.000000 25 1 0 -2.744435 2.034500 -0.000000 26 1 0 -1.510781 -0.217750 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5953670 0.2620468 0.2380151 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 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 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 **** 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 **** There are 89 symmetry adapted cartesian basis functions of AG symmetry. There are 28 symmetry adapted cartesian basis functions of BG symmetry. There are 28 symmetry adapted cartesian basis functions of AU symmetry. There are 89 symmetry adapted cartesian basis functions of BU symmetry. There are 89 symmetry adapted basis functions of AG symmetry. There are 28 symmetry adapted basis functions of BG symmetry. There are 28 symmetry adapted basis functions of AU symmetry. There are 89 symmetry adapted basis functions of BU symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 49 alpha electrons 47 beta electrons nuclear repulsion energy 723.7576114515 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 5.49D-04 NBF= 89 28 28 89 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 89 28 28 89 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: Alpha Orbitals: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (AU) (BG) (BG) (AU) (AU) (BG) Virtual (BG) (AU) (AU) (BG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (AU) (AG) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (BU) (AU) (AU) (BG) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (AU) (AG) (BG) (BU) (AU) (BG) (BU) (AU) (BG) (AG) (AG) (AU) (BG) (BU) (AU) (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BG) (AU) (BU) (AG) (BG) (BG) (AU) (AU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) Beta Orbitals: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (AU) (BG) (BG) (AU) Virtual (AU) (BG) (BG) (AU) (AU) (BG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (AU) (AG) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (BU) (AU) (AU) (BG) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (AU) (AG) (BG) (BU) (AU) (BG) (BU) (AU) (BG) (AG) (AG) (AU) (BG) (BU) (AU) (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BG) (AU) (BU) (AG) (BG) (BG) (AU) (AU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 3-BU. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -540.577390225 A.U. after 20 cycles NFock= 20 Conv=0.60D-08 -V/T= 2.0111 = 0.0000 = 0.0000 = 1.0000 = 2.0375 S= 1.0124 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0375, after 2.0009 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (BG) (AU) (AU) (BG) Virtual (AU) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AG) (BU) (BU) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (BG) (AU) (BG) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (AU) (BG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (AU) (BG) (AU) (BG) (AU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BG) (AU) (AG) (BU) (BG) (AU) (BG) (AU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) Beta Orbitals: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (AU) (BG) Virtual (AU) (BG) (BG) (AU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BU) (AG) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AG) (BU) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (BG) (AU) (BG) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (AU) (BU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AU) (BG) (AU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BG) (AU) (BU) (AG) (BG) (AU) (BG) (AU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 3-BU. Alpha occ. eigenvalues -- -10.20954 -10.20954 -10.19811 -10.19811 -10.19798 Alpha occ. eigenvalues -- -10.19798 -10.19768 -10.19768 -10.19705 -10.19705 Alpha occ. eigenvalues -- -10.19695 -10.19640 -10.19640 -10.19592 -0.85412 Alpha occ. eigenvalues -- -0.84296 -0.80370 -0.74926 -0.73937 -0.73860 Alpha occ. eigenvalues -- -0.71576 -0.62532 -0.60691 -0.60369 -0.58467 Alpha occ. eigenvalues -- -0.54883 -0.52034 -0.50818 -0.46975 -0.46192 Alpha occ. eigenvalues -- -0.45190 -0.43568 -0.42862 -0.42040 -0.41398 Alpha occ. eigenvalues -- -0.41176 -0.38178 -0.37802 -0.36434 -0.35088 Alpha occ. eigenvalues -- -0.34764 -0.33935 -0.32953 -0.32362 -0.26727 Alpha occ. eigenvalues -- -0.25230 -0.25209 -0.22733 -0.09890 Alpha virt. eigenvalues -- -0.01149 -0.00984 -0.00239 0.04624 0.08649 Alpha virt. eigenvalues -- 0.09608 0.09851 0.13065 0.14429 0.14451 Alpha virt. eigenvalues -- 0.15123 0.15901 0.16031 0.16126 0.17594 Alpha virt. eigenvalues -- 0.17676 0.20837 0.22866 0.25168 0.26411 Alpha virt. eigenvalues -- 0.27075 0.28681 0.29076 0.31626 0.32679 Alpha virt. eigenvalues -- 0.32932 0.35131 0.38150 0.44852 0.45481 Alpha virt. eigenvalues -- 0.49495 0.49851 0.52025 0.52170 0.52385 Alpha virt. eigenvalues -- 0.54565 0.54894 0.54970 0.55418 0.55823 Alpha virt. eigenvalues -- 0.57368 0.58275 0.58429 0.58799 0.58935 Alpha virt. eigenvalues -- 0.59791 0.59927 0.60013 0.60841 0.60989 Alpha virt. eigenvalues -- 0.62229 0.62470 0.62925 0.63610 0.66055 Alpha virt. eigenvalues -- 0.66552 0.67196 0.72116 0.73063 0.76332 Alpha virt. eigenvalues -- 0.77575 0.80351 0.81083 0.82737 0.83552 Alpha virt. eigenvalues -- 0.83680 0.83940 0.85571 0.85975 0.88036 Alpha virt. eigenvalues -- 0.90262 0.90904 0.92102 0.92136 0.93175 Alpha virt. eigenvalues -- 0.94887 0.95147 0.96202 0.99076 1.02137 Alpha virt. eigenvalues -- 1.04220 1.04298 1.07033 1.08222 1.11159 Alpha virt. eigenvalues -- 1.12648 1.14003 1.17144 1.17160 1.19147 Alpha virt. eigenvalues -- 1.22251 1.25040 1.25460 1.29692 1.31643 Alpha virt. eigenvalues -- 1.32319 1.33367 1.41113 1.43134 1.43182 Alpha virt. eigenvalues -- 1.43654 1.44347 1.44775 1.46186 1.46742 Alpha virt. eigenvalues -- 1.48218 1.48357 1.50592 1.50647 1.53140 Alpha virt. eigenvalues -- 1.54377 1.59854 1.70911 1.72079 1.76201 Alpha virt. eigenvalues -- 1.78247 1.79759 1.79802 1.83055 1.86535 Alpha virt. eigenvalues -- 1.86703 1.90763 1.91083 1.95199 1.96133 Alpha virt. eigenvalues -- 1.96170 1.97588 1.99718 2.01495 2.01660 Alpha virt. eigenvalues -- 2.09202 2.09704 2.11151 2.11740 2.11790 Alpha virt. eigenvalues -- 2.12397 2.14137 2.19848 2.21799 2.22095 Alpha virt. eigenvalues -- 2.23847 2.27458 2.27554 2.27591 2.29126 Alpha virt. eigenvalues -- 2.31728 2.37320 2.42645 2.46271 2.48775 Alpha virt. eigenvalues -- 2.55204 2.57074 2.57171 2.59344 2.59632 Alpha virt. eigenvalues -- 2.61043 2.66934 2.68025 2.68592 2.71316 Alpha virt. eigenvalues -- 2.71915 2.72387 2.73562 2.78075 2.89196 Alpha virt. eigenvalues -- 2.92335 2.93605 3.10447 3.13586 3.33108 Alpha virt. eigenvalues -- 3.34964 4.04248 4.04842 4.08248 4.08828 Alpha virt. eigenvalues -- 4.10816 4.11174 4.17720 4.23132 4.32157 Alpha virt. eigenvalues -- 4.32403 4.36781 4.44662 4.65749 4.69588 Beta occ. eigenvalues -- -10.20888 -10.20888 -10.19956 -10.19956 -10.19755 Beta occ. eigenvalues -- -10.19755 -10.19543 -10.19543 -10.19373 -10.19373 Beta occ. eigenvalues -- -10.19350 -10.19350 -10.19027 -10.18925 -0.84537 Beta occ. eigenvalues -- -0.83755 -0.78927 -0.74168 -0.73583 -0.73527 Beta occ. eigenvalues -- -0.70330 -0.61603 -0.60320 -0.60070 -0.58014 Beta occ. eigenvalues -- -0.54024 -0.51760 -0.50511 -0.46573 -0.45965 Beta occ. eigenvalues -- -0.44834 -0.43287 -0.42608 -0.41952 -0.41243 Beta occ. eigenvalues -- -0.40739 -0.37501 -0.35786 -0.34896 -0.34849 Beta occ. eigenvalues -- -0.34584 -0.33705 -0.32609 -0.28348 -0.24331 Beta occ. eigenvalues -- -0.24248 -0.23884 Beta virt. eigenvalues -- -0.15250 -0.02534 -0.00135 -0.00033 0.02256 Beta virt. eigenvalues -- 0.08673 0.08972 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0.000000 0.003069 -0.036398 0.356899 -0.041745 25 H 0.000000 0.000008 -0.040633 0.355818 -0.043989 0.004148 26 H 0.000008 0.006679 -0.033264 -0.006884 0.000124 -0.000006 19 20 21 22 23 24 1 C 0.005560 -0.062769 -0.015766 -0.000151 0.000005 -0.000130 2 C 0.000231 -0.004770 0.003987 0.000016 -0.000000 0.000002 3 C -0.000009 0.000852 0.000367 0.000000 -0.000000 -0.000000 4 C 0.000000 -0.000005 -0.000016 -0.000000 -0.000000 0.000000 5 C 0.000000 -0.000000 -0.000001 -0.000000 0.000000 -0.000000 6 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 C -0.000000 -0.000029 0.000007 -0.000000 0.000000 -0.000000 9 H -0.000000 0.000007 0.000004 0.000000 -0.000000 0.000000 10 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 12 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 13 H -0.000000 -0.000003 0.000003 0.000000 0.000000 0.000000 14 H 0.000346 0.003502 0.005631 0.000016 -0.000000 0.000000 15 C -0.017032 0.469974 -0.036984 0.003056 0.000488 0.003069 16 C -0.036833 -0.059650 0.005522 0.000665 0.004176 -0.036398 17 C -0.025105 -0.033749 0.000163 0.004015 -0.041678 0.356899 18 C 0.520556 -0.040186 0.004084 -0.041311 0.359168 -0.041745 19 C 4.890267 0.523141 -0.042547 0.356844 -0.041072 0.004111 20 C 0.523141 5.055473 0.348790 -0.036948 0.004265 0.000631 21 H -0.042547 0.348790 0.595489 -0.004324 -0.000147 0.000013 22 H 0.356844 -0.036948 -0.004324 0.588348 -0.004682 -0.000154 23 H -0.041072 0.004265 -0.000147 -0.004682 0.591396 -0.004691 24 H 0.004111 0.000631 0.000013 -0.000154 -0.004691 0.588969 25 H 0.000205 0.005260 -0.000138 0.000013 -0.000148 -0.004446 26 H -0.000074 0.004426 -0.000140 0.000001 -0.000000 -0.000003 25 26 1 C -0.008925 0.351256 2 C 0.000170 -0.058847 3 C -0.000000 -0.015511 4 C 0.000000 0.000090 5 C -0.000000 0.000006 6 C 0.000000 -0.000017 7 C -0.000000 0.000346 8 C -0.000003 0.003502 9 H 0.000003 0.005631 10 H 0.000000 0.000016 11 H 0.000000 -0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000008 14 H 0.000008 0.006679 15 C -0.040633 -0.033264 16 C 0.355818 -0.006884 17 C -0.043989 0.000124 18 C 0.004148 -0.000006 19 C 0.000205 -0.000074 20 C 0.005260 0.004426 21 H -0.000138 -0.000140 22 H 0.000013 0.000001 23 H -0.000148 -0.000000 24 H -0.004446 -0.000003 25 H 0.594394 0.005013 26 H 0.005013 0.600122 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.608533 -0.089028 -0.023136 0.000284 0.000030 -0.000015 2 C -0.089028 0.608533 0.020107 -0.015182 -0.000333 0.000312 3 C -0.023136 0.020107 0.055378 -0.008051 -0.004388 0.001040 4 C 0.000284 -0.015182 -0.008051 0.200846 0.009144 -0.011198 5 C 0.000030 -0.000333 -0.004388 0.009144 -0.081015 -0.015498 6 C -0.000015 0.000312 0.001040 -0.011198 -0.015498 0.372889 7 C 0.000047 -0.000071 -0.002012 0.001173 -0.000119 -0.002547 8 C 0.004293 -0.018437 -0.015675 0.006116 0.001928 -0.013016 9 H 0.000066 0.000217 -0.000100 -0.000052 -0.000017 0.000021 10 H 0.000001 -0.000005 0.000064 -0.000015 0.000014 -0.000752 11 H -0.000000 0.000000 -0.000028 -0.000014 0.000271 0.000043 12 H 0.000000 -0.000002 0.000027 -0.000526 0.001243 -0.000655 13 H 0.000007 0.000135 0.000098 0.000524 0.000493 0.000057 14 H -0.001129 0.002578 0.000308 0.000520 -0.000017 0.000000 15 C 0.020107 -0.023136 -0.000198 0.000015 0.000000 -0.000000 16 C -0.015182 0.000284 0.000015 -0.000000 -0.000000 0.000000 17 C -0.000333 0.000030 0.000000 -0.000000 -0.000000 0.000000 18 C 0.000312 -0.000015 -0.000000 0.000000 0.000000 -0.000000 19 C -0.000071 0.000047 0.000000 -0.000000 -0.000000 0.000000 20 C -0.018437 0.004293 0.000119 -0.000003 -0.000000 0.000000 21 H 0.000217 0.000066 -0.000016 0.000000 0.000000 -0.000000 22 H -0.000005 0.000001 0.000000 0.000000 0.000000 -0.000000 23 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 24 H -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000000 25 H 0.000135 0.000007 -0.000001 -0.000000 0.000000 -0.000000 26 H 0.002578 -0.001129 0.001470 0.000024 -0.000001 0.000002 7 8 9 10 11 12 1 C 0.000047 0.004293 0.000066 0.000001 -0.000000 0.000000 2 C -0.000071 -0.018437 0.000217 -0.000005 0.000000 -0.000002 3 C -0.002012 -0.015675 -0.000100 0.000064 -0.000028 0.000027 4 C 0.001173 0.006116 -0.000052 -0.000015 -0.000014 -0.000526 5 C -0.000119 0.001928 -0.000017 0.000014 0.000271 0.001243 6 C -0.002547 -0.013016 0.000021 -0.000752 0.000043 -0.000655 7 C -0.143931 0.003197 0.000694 0.001223 0.000265 -0.000008 8 C 0.003197 0.289606 0.000336 -0.000515 0.000007 -0.000020 9 H 0.000694 0.000336 -0.014200 0.000077 0.000003 -0.000000 10 H 0.001223 -0.000515 0.000077 0.004873 0.000093 0.000000 11 H 0.000265 0.000007 0.000003 0.000093 -0.017064 0.000097 12 H -0.000008 -0.000020 -0.000000 0.000000 0.000097 0.002357 13 H -0.000027 0.000002 0.000002 -0.000000 0.000003 0.000066 14 H 0.000003 -0.000102 0.000010 -0.000000 -0.000000 0.000000 15 C 0.000000 0.000119 -0.000016 0.000000 -0.000000 -0.000000 16 C -0.000000 -0.000003 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 0.000000 -0.000000 -0.000000 0.000000 -0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 -0.000005 0.000000 0.000000 -0.000000 0.000000 21 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 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 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 26 H -0.000049 -0.000263 0.000681 -0.000001 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000007 -0.001129 0.020107 -0.015182 -0.000333 0.000312 2 C 0.000135 0.002578 -0.023136 0.000284 0.000030 -0.000015 3 C 0.000098 0.000308 -0.000198 0.000015 0.000000 -0.000000 4 C 0.000524 0.000520 0.000015 -0.000000 -0.000000 0.000000 5 C 0.000493 -0.000017 0.000000 -0.000000 -0.000000 0.000000 6 C 0.000057 0.000000 -0.000000 0.000000 0.000000 -0.000000 7 C -0.000027 0.000003 0.000000 -0.000000 -0.000000 0.000000 8 C 0.000002 -0.000102 0.000119 -0.000003 -0.000000 0.000000 9 H 0.000002 0.000010 -0.000016 0.000000 0.000000 -0.000000 10 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 11 H 0.000003 -0.000000 -0.000000 0.000000 -0.000000 0.000000 12 H 0.000066 0.000000 -0.000000 0.000000 0.000000 -0.000000 13 H -0.010469 -0.000076 -0.000001 -0.000000 0.000000 -0.000000 14 H -0.000076 -0.029173 0.001470 0.000024 -0.000001 0.000002 15 C -0.000001 0.001470 0.055378 -0.008051 -0.004388 0.001040 16 C -0.000000 0.000024 -0.008051 0.200846 0.009144 -0.011198 17 C 0.000000 -0.000001 -0.004388 0.009144 -0.081015 -0.015498 18 C -0.000000 0.000002 0.001040 -0.011198 -0.015498 0.372889 19 C 0.000000 -0.000049 -0.002012 0.001173 -0.000119 -0.002547 20 C 0.000000 -0.000263 -0.015675 0.006116 0.001928 -0.013016 21 H -0.000000 0.000681 -0.000100 -0.000052 -0.000017 0.000021 22 H -0.000000 -0.000001 0.000064 -0.000015 0.000014 -0.000752 23 H -0.000000 -0.000000 -0.000028 -0.000014 0.000271 0.000043 24 H 0.000000 -0.000000 0.000027 -0.000526 0.001243 -0.000655 25 H -0.000000 -0.000000 0.000098 0.000524 0.000493 0.000057 26 H -0.000000 -0.000356 0.000308 0.000520 -0.000017 0.000000 19 20 21 22 23 24 1 C -0.000071 -0.018437 0.000217 -0.000005 0.000000 -0.000002 2 C 0.000047 0.004293 0.000066 0.000001 -0.000000 0.000000 3 C 0.000000 0.000119 -0.000016 0.000000 -0.000000 -0.000000 4 C -0.000000 -0.000003 0.000000 0.000000 0.000000 0.000000 5 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 6 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 8 C -0.000000 -0.000005 0.000000 0.000000 -0.000000 0.000000 9 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 11 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 12 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 13 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 H -0.000049 -0.000263 0.000681 -0.000001 -0.000000 -0.000000 15 C -0.002012 -0.015675 -0.000100 0.000064 -0.000028 0.000027 16 C 0.001173 0.006116 -0.000052 -0.000015 -0.000014 -0.000526 17 C -0.000119 0.001928 -0.000017 0.000014 0.000271 0.001243 18 C -0.002547 -0.013016 0.000021 -0.000752 0.000043 -0.000655 19 C -0.143931 0.003197 0.000694 0.001223 0.000265 -0.000008 20 C 0.003197 0.289606 0.000336 -0.000515 0.000007 -0.000020 21 H 0.000694 0.000336 -0.014200 0.000077 0.000003 -0.000000 22 H 0.001223 -0.000515 0.000077 0.004873 0.000093 0.000000 23 H 0.000265 0.000007 0.000003 0.000093 -0.017064 0.000097 24 H -0.000008 -0.000020 -0.000000 0.000000 0.000097 0.002357 25 H -0.000027 0.000002 0.000002 -0.000000 0.000003 0.000066 26 H 0.000003 -0.000102 0.000010 -0.000000 -0.000000 0.000000 25 26 1 C 0.000135 0.002578 2 C 0.000007 -0.001129 3 C -0.000001 0.001470 4 C -0.000000 0.000024 5 C 0.000000 -0.000001 6 C -0.000000 0.000002 7 C 0.000000 -0.000049 8 C 0.000000 -0.000263 9 H -0.000000 0.000681 10 H -0.000000 -0.000001 11 H -0.000000 -0.000000 12 H 0.000000 -0.000000 13 H -0.000000 -0.000000 14 H -0.000000 -0.000356 15 C 0.000098 0.000308 16 C 0.000524 0.000520 17 C 0.000493 -0.000017 18 C 0.000057 0.000000 19 C -0.000027 0.000003 20 C 0.000002 -0.000102 21 H 0.000002 0.000010 22 H -0.000000 -0.000000 23 H 0.000003 -0.000000 24 H 0.000066 0.000000 25 H -0.010469 -0.000076 26 H -0.000076 -0.029173 Mulliken charges and spin densities: 1 2 1 C -0.173363 0.489273 2 C -0.173363 0.489273 3 C 0.130952 0.025024 4 C -0.176384 0.183605 5 C -0.140829 -0.088266 6 C -0.131739 0.330684 7 C -0.138589 -0.142162 8 C -0.178212 0.257568 9 H 0.136003 -0.012279 10 H 0.134595 0.005058 11 H 0.132919 -0.016325 12 H 0.133873 0.002581 13 H 0.133249 -0.009187 14 H 0.137526 -0.025572 15 C 0.130952 0.025024 16 C -0.176384 0.183605 17 C -0.140829 -0.088266 18 C -0.131739 0.330684 19 C -0.138589 -0.142162 20 C -0.178212 0.257568 21 H 0.136003 -0.012279 22 H 0.134595 0.005058 23 H 0.132919 -0.016325 24 H 0.133873 0.002581 25 H 0.133249 -0.009187 26 H 0.137526 -0.025572 Sum of Mulliken charges = -0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.035837 0.463700 2 C -0.035837 0.463700 3 C 0.130952 0.025024 4 C -0.043135 0.174417 5 C -0.006956 -0.085685 6 C 0.001179 0.314359 7 C -0.003994 -0.137104 8 C -0.042209 0.245289 15 C 0.130952 0.025024 16 C -0.043135 0.174417 17 C -0.006956 -0.085685 18 C 0.001179 0.314359 19 C -0.003994 -0.137104 20 C -0.042209 0.245289 Electronic spatial extent (au): = 4339.6514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.8620 YY= -70.5189 ZZ= -88.7617 XY= 0.1173 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1855 YY= 6.5287 ZZ= -11.7142 XY= 0.1173 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -721.1573 YYYY= -4599.0247 ZZZZ= -92.8889 XXXY= 354.4960 XXXZ= 0.0000 YYYX= 347.1818 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -892.3786 XXZZ= -161.2630 YYZZ= -971.1714 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 145.8136 N-N= 7.237576114515D+02 E-N=-2.697980801711D+03 KE= 5.346520356175D+02 Symmetry AG KE= 2.616482893461D+02 Symmetry BG KE= 7.607451171990D+00 Symmetry AU KE= 7.328920894415D+00 Symmetry BU KE= 2.580673742050D+02 Symmetry AG SP= 5.339707579128D-14 Symmetry BG SP= 1.000000000000D+00 Symmetry AU SP= 1.000000000000D+00 Symmetry BU SP= 2.081565171966D-14 Orbital energies and kinetic energies (alpha): 1 2 1 (BU)--O -10.209535 15.883664 2 (AG)--O -10.209535 15.883478 3 (BU)--O -10.198108 15.875233 4 (AG)--O -10.198108 15.875156 5 (BU)--O -10.197981 15.879239 6 (AG)--O -10.197981 15.879213 7 (BU)--O -10.197681 15.882951 8 (AG)--O -10.197681 15.882963 9 (BU)--O -10.197048 15.882821 10 (AG)--O -10.197048 15.882739 11 (AG)--O -10.196953 15.865957 12 (BU)--O -10.196400 15.886255 13 (AG)--O -10.196400 15.886235 14 (BU)--O -10.195918 15.882579 15 (AG)--O -0.854121 1.464875 16 (BU)--O -0.842965 1.464378 17 (AG)--O -0.803699 1.543153 18 (BU)--O -0.749259 1.576176 19 (BU)--O -0.739367 1.557336 20 (AG)--O -0.738601 1.567621 21 (AG)--O -0.715760 1.674779 22 (BU)--O -0.625318 1.417296 23 (BU)--O -0.606906 1.420503 24 (AG)--O -0.603689 1.438906 25 (AG)--O -0.584668 1.492950 26 (BU)--O -0.548833 1.374794 27 (BU)--O -0.520342 0.976245 28 (AG)--O -0.508181 1.041905 29 (BU)--O -0.469749 1.331121 30 (AG)--O -0.461924 1.326474 31 (AG)--O -0.451897 1.284711 32 (BU)--O -0.435680 1.341611 33 (BU)--O -0.428621 1.318744 34 (AG)--O -0.420405 1.215817 35 (BU)--O -0.413977 1.277720 36 (AG)--O -0.411764 1.406801 37 (AU)--O -0.381783 0.929911 38 (AG)--O -0.378022 1.304152 39 (BG)--O -0.364340 0.937331 40 (BU)--O -0.350876 1.431234 41 (BU)--O -0.347637 1.390545 42 (AG)--O -0.339353 1.427609 43 (AG)--O -0.329528 1.489035 44 (AU)--O -0.323617 1.040438 45 (BG)--O -0.267270 1.111691 46 (BG)--O -0.252297 1.115177 47 (AU)--O -0.252087 1.116965 48 (AU)--O -0.227332 1.232477 49 (BG)--O -0.098898 1.321828 50 (AU)--V -0.011490 1.366270 51 (BG)--V -0.009835 1.347911 52 (AU)--V -0.002387 1.440827 53 (BG)--V 0.046238 1.510122 54 (BU)--V 0.086486 1.014564 55 (AG)--V 0.096080 0.964697 56 (BU)--V 0.098507 0.964679 57 (AG)--V 0.130654 1.210722 58 (AG)--V 0.144290 0.976480 59 (AU)--V 0.144510 1.695130 60 (BU)--V 0.151227 1.076908 61 (BG)--V 0.159010 1.729484 62 (AG)--V 0.160308 1.246988 63 (BU)--V 0.161264 1.096476 64 (AG)--V 0.175935 1.239244 65 (BU)--V 0.176758 1.227557 66 (BU)--V 0.208372 1.996984 67 (AG)--V 0.228656 1.368502 68 (BU)--V 0.251676 1.548999 69 (AG)--V 0.264111 1.686837 70 (BU)--V 0.270752 1.531563 71 (AG)--V 0.286815 1.487107 72 (BU)--V 0.290758 1.518111 73 (AG)--V 0.316259 1.672396 74 (BU)--V 0.326790 1.845142 75 (BU)--V 0.329318 1.913081 76 (AG)--V 0.351313 1.858622 77 (AG)--V 0.381496 1.722407 78 (AG)--V 0.448516 2.017429 79 (BU)--V 0.454813 1.840133 80 (BU)--V 0.494947 2.002526 81 (AU)--V 0.498506 1.965745 82 (BU)--V 0.520254 2.378679 83 (AG)--V 0.521700 2.509047 84 (BG)--V 0.523851 2.010411 85 (AU)--V 0.545648 2.017040 86 (AG)--V 0.548944 2.171153 87 (BU)--V 0.549698 2.076298 88 (AG)--V 0.554180 2.004621 89 (BU)--V 0.558227 2.209020 90 (BG)--V 0.573679 2.106208 91 (AG)--V 0.582749 1.663073 92 (AG)--V 0.584288 2.296131 93 (BU)--V 0.587989 1.792630 94 (AG)--V 0.589348 2.227759 95 (BU)--V 0.597906 2.319235 96 (AU)--V 0.599265 2.055120 97 (BG)--V 0.600127 2.063400 98 (AG)--V 0.608412 1.969215 99 (BU)--V 0.609887 2.078872 100 (AG)--V 0.622293 2.009065 101 (BU)--V 0.624698 1.959155 102 (BG)--V 0.629251 2.144772 103 (AU)--V 0.636101 2.122690 104 (AU)--V 0.660550 2.189543 105 (BU)--V 0.665525 2.517365 106 (BG)--V 0.671963 2.200610 107 (AU)--V 0.721164 2.189873 108 (BG)--V 0.730626 2.222121 109 (BG)--V 0.763317 2.201127 110 (AU)--V 0.775749 2.214240 111 (AG)--V 0.803512 2.622850 112 (BU)--V 0.810827 2.676054 113 (BU)--V 0.827366 2.832412 114 (AG)--V 0.835519 2.742741 115 (BU)--V 0.836802 2.689093 116 (AG)--V 0.839405 2.709483 117 (BU)--V 0.855712 2.671028 118 (AG)--V 0.859751 2.628922 119 (AG)--V 0.880356 2.372566 120 (BU)--V 0.902616 2.448088 121 (AG)--V 0.909038 2.610622 122 (AG)--V 0.921022 2.542957 123 (BU)--V 0.921362 2.546976 124 (BU)--V 0.931752 2.521546 125 (AG)--V 0.948875 2.498693 126 (BU)--V 0.951470 2.411476 127 (AG)--V 0.962019 2.686337 128 (BU)--V 0.990760 2.488797 129 (AG)--V 1.021367 2.334133 130 (AG)--V 1.042198 2.236901 131 (BU)--V 1.042977 2.173564 132 (BU)--V 1.070326 2.298870 133 (AG)--V 1.082224 2.188154 134 (BU)--V 1.111589 2.303567 135 (AG)--V 1.126476 2.289225 136 (BU)--V 1.140026 2.329762 137 (BU)--V 1.171436 2.416363 138 (AG)--V 1.171604 2.282431 139 (BU)--V 1.191466 2.707643 140 (AG)--V 1.222512 2.482071 141 (AU)--V 1.250398 2.382737 142 (BG)--V 1.254599 2.387213 143 (AG)--V 1.296923 2.513470 144 (AU)--V 1.316426 2.469508 145 (BG)--V 1.323191 2.454143 146 (BU)--V 1.333668 2.624736 147 (BU)--V 1.411132 2.522802 148 (AU)--V 1.431344 2.578459 149 (AG)--V 1.431816 2.549647 150 (BG)--V 1.436545 2.585913 151 (AG)--V 1.443472 2.634777 152 (BU)--V 1.447755 2.592094 153 (AU)--V 1.461860 2.628043 154 (BG)--V 1.467420 2.637680 155 (AU)--V 1.482178 2.649859 156 (BG)--V 1.483571 2.650700 157 (AU)--V 1.505916 2.676300 158 (BG)--V 1.506471 2.676593 159 (AG)--V 1.531399 2.678952 160 (AU)--V 1.543767 2.751638 161 (BU)--V 1.598543 2.857919 162 (AG)--V 1.709109 2.967389 163 (BU)--V 1.720786 3.160148 164 (AG)--V 1.762010 3.114332 165 (BU)--V 1.782468 3.132157 166 (BU)--V 1.797595 3.202326 167 (AG)--V 1.798021 3.243397 168 (BG)--V 1.830550 2.961579 169 (AG)--V 1.865347 3.074815 170 (BU)--V 1.867030 3.057828 171 (BU)--V 1.907628 3.331410 172 (AG)--V 1.910832 3.320186 173 (AU)--V 1.951989 3.113843 174 (BU)--V 1.961327 3.452868 175 (AG)--V 1.961703 3.435744 176 (AG)--V 1.975877 3.459503 177 (BU)--V 1.997177 3.521637 178 (AG)--V 2.014946 3.549813 179 (BU)--V 2.016599 3.554045 180 (AG)--V 2.092019 3.499963 181 (BU)--V 2.097038 3.489367 182 (AG)--V 2.111515 3.508941 183 (BU)--V 2.117397 3.514157 184 (BG)--V 2.117904 3.304397 185 (AU)--V 2.123975 3.307886 186 (BG)--V 2.141373 3.339738 187 (AU)--V 2.198481 3.397407 188 (AG)--V 2.217995 3.621124 189 (BU)--V 2.220951 3.621012 190 (BG)--V 2.238474 3.463040 191 (AU)--V 2.274581 3.520012 192 (BG)--V 2.275542 3.514640 193 (AU)--V 2.275910 3.514938 194 (BG)--V 2.291264 3.526789 195 (AG)--V 2.317283 3.642824 196 (AU)--V 2.373199 3.619919 197 (BU)--V 2.426449 3.763359 198 (BG)--V 2.462707 3.731449 199 (AG)--V 2.487750 3.935017 200 (BU)--V 2.552039 4.135739 201 (BU)--V 2.570740 4.147524 202 (AG)--V 2.571710 4.008418 203 (AG)--V 2.593443 4.266026 204 (AU)--V 2.596324 3.865747 205 (BG)--V 2.610433 3.885642 206 (BU)--V 2.669343 4.463033 207 (BU)--V 2.680252 4.149518 208 (AG)--V 2.685921 4.329162 209 (AG)--V 2.713163 4.405347 210 (BU)--V 2.719154 4.460864 211 (AG)--V 2.723870 4.449306 212 (BU)--V 2.735620 4.452919 213 (AG)--V 2.780747 4.370820 214 (BU)--V 2.891964 4.722783 215 (AG)--V 2.923346 4.643720 216 (BU)--V 2.936053 4.590947 217 (BU)--V 3.104473 4.975850 218 (AG)--V 3.135857 4.886008 219 (BU)--V 3.331081 5.135788 220 (AG)--V 3.349638 5.139519 221 (AG)--V 4.042484 10.122453 222 (BU)--V 4.048416 10.158280 223 (AG)--V 4.082481 10.145298 224 (BU)--V 4.088283 10.137255 225 (AG)--V 4.108161 10.145562 226 (BU)--V 4.111736 10.143624 227 (AG)--V 4.177200 10.151784 228 (BU)--V 4.231322 10.088557 229 (AG)--V 4.321566 10.113123 230 (BU)--V 4.324026 10.111330 231 (AG)--V 4.367809 10.139214 232 (BU)--V 4.446615 10.176107 233 (AG)--V 4.657486 10.380050 234 (BU)--V 4.695882 10.387439 Orbital energies and kinetic energies (beta): 1 2 1 (BU)--O -10.208875 15.885121 2 (AG)--O -10.208875 15.884938 3 (BU)--O -10.199558 15.880982 4 (AG)--O -10.199558 15.880950 5 (BU)--O -10.197546 15.880562 6 (AG)--O -10.197546 15.880532 7 (BU)--O -10.195428 15.885406 8 (AG)--O -10.195427 15.885372 9 (BU)--O -10.193730 15.885158 10 (AG)--O -10.193730 15.885110 11 (AG)--O -10.193504 15.886682 12 (BU)--O -10.193504 15.886673 13 (AG)--O -10.190267 15.876913 14 (BU)--O -10.189245 15.893476 15 (AG)--O -0.845372 1.456541 16 (BU)--O -0.837552 1.461899 17 (AG)--O -0.789268 1.529932 18 (BU)--O -0.741677 1.573555 19 (BU)--O -0.735830 1.556459 20 (AG)--O -0.735267 1.565642 21 (AG)--O -0.703300 1.671007 22 (BU)--O -0.616029 1.375565 23 (BU)--O -0.603205 1.443865 24 (AG)--O -0.600701 1.435714 25 (AG)--O -0.580137 1.476313 26 (BU)--O -0.540243 1.333639 27 (BU)--O -0.517605 0.981505 28 (AG)--O -0.505111 1.045935 29 (BU)--O -0.465730 1.323158 30 (AG)--O -0.459647 1.307602 31 (AG)--O -0.448339 1.303139 32 (BU)--O -0.432872 1.352785 33 (BU)--O -0.426076 1.304375 34 (AG)--O -0.419521 1.211061 35 (BU)--O -0.412434 1.288355 36 (AG)--O -0.407390 1.405520 37 (AG)--O -0.375012 1.299601 38 (AU)--O -0.357859 0.900952 39 (BG)--O -0.348961 0.921454 40 (BU)--O -0.348487 1.415311 41 (BU)--O -0.345844 1.409081 42 (AG)--O -0.337052 1.426568 43 (AG)--O -0.326085 1.498688 44 (AU)--O -0.283481 1.000606 45 (BG)--O -0.243314 1.102750 46 (AU)--O -0.242476 1.107573 47 (BG)--O -0.238838 1.097221 48 (AU)--V -0.152500 1.197803 49 (BG)--V -0.025343 1.274416 50 (BG)--V -0.001346 1.336223 51 (AU)--V -0.000331 1.342987 52 (AU)--V 0.022560 1.421902 53 (BG)--V 0.086729 1.447597 54 (BU)--V 0.089724 1.005783 55 (AG)--V 0.097634 0.961420 56 (BU)--V 0.100184 0.965752 57 (AG)--V 0.134837 1.188977 58 (AG)--V 0.144567 0.975891 59 (BU)--V 0.153434 1.073399 60 (AU)--V 0.160859 1.675182 61 (BU)--V 0.161649 1.094055 62 (AG)--V 0.163099 1.254016 63 (AG)--V 0.178022 1.228752 64 (BU)--V 0.178808 1.218006 65 (BG)--V 0.181628 1.686623 66 (BU)--V 0.214331 1.935508 67 (AG)--V 0.232981 1.361837 68 (BU)--V 0.255648 1.540226 69 (AG)--V 0.268778 1.669737 70 (BU)--V 0.276431 1.535305 71 (AG)--V 0.287884 1.496629 72 (BU)--V 0.291750 1.521535 73 (AG)--V 0.319017 1.669302 74 (BU)--V 0.329898 1.842626 75 (BU)--V 0.336067 1.942039 76 (AG)--V 0.355263 1.841687 77 (AG)--V 0.384422 1.702782 78 (AG)--V 0.453288 2.047362 79 (BU)--V 0.458427 1.814661 80 (BU)--V 0.499205 1.983316 81 (AU)--V 0.517771 2.015463 82 (BU)--V 0.524784 2.380474 83 (AG)--V 0.527351 2.514218 84 (BG)--V 0.531568 2.025917 85 (AG)--V 0.551286 2.173014 86 (BU)--V 0.552653 2.147046 87 (AG)--V 0.557281 2.058179 88 (AU)--V 0.558549 2.041805 89 (BU)--V 0.561547 2.223961 90 (AG)--V 0.586358 1.966526 91 (AG)--V 0.589294 2.045473 92 (BU)--V 0.590087 1.778209 93 (BG)--V 0.591958 2.118338 94 (AG)--V 0.593475 2.183758 95 (BU)--V 0.600134 2.336652 96 (AU)--V 0.603783 2.062866 97 (AG)--V 0.612109 1.995251 98 (BG)--V 0.612651 2.101673 99 (BU)--V 0.613158 2.085314 100 (AG)--V 0.624761 2.012797 101 (BU)--V 0.627995 1.969688 102 (BG)--V 0.633542 2.180078 103 (AU)--V 0.651573 2.166853 104 (AU)--V 0.668764 2.202545 105 (BU)--V 0.679981 2.554981 106 (BG)--V 0.681424 2.221771 107 (AU)--V 0.730373 2.204898 108 (BG)--V 0.751343 2.281023 109 (BG)--V 0.773168 2.219659 110 (AU)--V 0.784209 2.227447 111 (AG)--V 0.807800 2.662017 112 (BU)--V 0.813601 2.705760 113 (BU)--V 0.829213 2.826417 114 (AG)--V 0.836720 2.740132 115 (BU)--V 0.839168 2.689937 116 (AG)--V 0.842581 2.702119 117 (BU)--V 0.856025 2.671541 118 (AG)--V 0.861242 2.609996 119 (AG)--V 0.886518 2.396196 120 (BU)--V 0.905322 2.457483 121 (AG)--V 0.911359 2.603518 122 (BU)--V 0.922995 2.542848 123 (AG)--V 0.923502 2.541307 124 (BU)--V 0.935529 2.524137 125 (BU)--V 0.952534 2.407021 126 (AG)--V 0.952567 2.480070 127 (AG)--V 0.964803 2.685606 128 (BU)--V 0.995101 2.494258 129 (AG)--V 1.023240 2.322173 130 (AG)--V 1.047331 2.251857 131 (BU)--V 1.049499 2.157158 132 (BU)--V 1.075137 2.291319 133 (AG)--V 1.085969 2.180009 134 (BU)--V 1.116890 2.302635 135 (AG)--V 1.128395 2.288031 136 (BU)--V 1.142122 2.332112 137 (AG)--V 1.174418 2.283730 138 (BU)--V 1.175189 2.410131 139 (BU)--V 1.194398 2.723857 140 (AG)--V 1.227103 2.477730 141 (AU)--V 1.258999 2.382404 142 (BG)--V 1.262537 2.387330 143 (AG)--V 1.300573 2.511276 144 (AU)--V 1.337416 2.466350 145 (BU)--V 1.338299 2.623532 146 (BG)--V 1.341528 2.454374 147 (BU)--V 1.414741 2.518504 148 (AG)--V 1.435130 2.542268 149 (AU)--V 1.438081 2.579244 150 (BG)--V 1.441990 2.586847 151 (AG)--V 1.447111 2.636605 152 (BU)--V 1.450968 2.590419 153 (AU)--V 1.471556 2.629087 154 (BG)--V 1.476486 2.638192 155 (AU)--V 1.492890 2.651380 156 (BG)--V 1.494303 2.652190 157 (AU)--V 1.510256 2.676210 158 (BG)--V 1.511106 2.676929 159 (AG)--V 1.536978 2.670878 160 (AU)--V 1.571638 2.756549 161 (BU)--V 1.607069 2.850291 162 (AG)--V 1.725322 2.972129 163 (BU)--V 1.727072 3.163089 164 (AG)--V 1.768846 3.120296 165 (BU)--V 1.787022 3.169334 166 (AG)--V 1.799596 3.242861 167 (BU)--V 1.803443 3.168900 168 (BG)--V 1.851808 2.962420 169 (AG)--V 1.869118 3.068188 170 (BU)--V 1.870864 3.050737 171 (BU)--V 1.909483 3.336286 172 (AG)--V 1.912858 3.327647 173 (BU)--V 1.962933 3.455079 174 (AG)--V 1.964356 3.451344 175 (AU)--V 1.973225 3.114853 176 (AG)--V 1.980924 3.451408 177 (BU)--V 2.003879 3.528306 178 (AG)--V 2.019663 3.560180 179 (BU)--V 2.021962 3.566238 180 (AG)--V 2.103941 3.492120 181 (BU)--V 2.106403 3.476866 182 (AG)--V 2.111458 3.506420 183 (BU)--V 2.119744 3.516135 184 (BG)--V 2.125450 3.303332 185 (AU)--V 2.129763 3.308249 186 (BG)--V 2.152693 3.340464 187 (AU)--V 2.208331 3.397276 188 (BU)--V 2.234024 3.614708 189 (AG)--V 2.245488 3.630426 190 (BG)--V 2.251982 3.464339 191 (AU)--V 2.280791 3.514085 192 (BG)--V 2.280795 3.515195 193 (AU)--V 2.285565 3.521424 194 (BG)--V 2.301262 3.527026 195 (AG)--V 2.325678 3.627088 196 (AU)--V 2.388853 3.620791 197 (BU)--V 2.438286 3.773004 198 (BG)--V 2.490021 3.731960 199 (AG)--V 2.492512 3.937788 200 (BU)--V 2.558636 4.095951 201 (AG)--V 2.574489 4.002635 202 (BU)--V 2.574521 4.184662 203 (AG)--V 2.601769 4.258662 204 (AU)--V 2.604750 3.865783 205 (BG)--V 2.621824 3.886370 206 (BU)--V 2.673192 4.456277 207 (BU)--V 2.687696 4.152474 208 (AG)--V 2.688508 4.336202 209 (AG)--V 2.716565 4.412643 210 (BU)--V 2.722581 4.452032 211 (AG)--V 2.726029 4.438644 212 (BU)--V 2.738140 4.443270 213 (AG)--V 2.784755 4.363572 214 (BU)--V 2.895358 4.718087 215 (AG)--V 2.926887 4.643191 216 (BU)--V 2.951410 4.585218 217 (BU)--V 3.107879 4.980309 218 (AG)--V 3.139684 4.884224 219 (BU)--V 3.333312 5.134544 220 (AG)--V 3.351994 5.137516 221 (AG)--V 4.048341 10.125791 222 (BU)--V 4.052967 10.159339 223 (AG)--V 4.089906 10.143438 224 (BU)--V 4.094098 10.136388 225 (AG)--V 4.110453 10.145395 226 (BU)--V 4.114194 10.144112 227 (AG)--V 4.190083 10.150197 228 (BU)--V 4.242783 10.088004 229 (AG)--V 4.324145 10.112529 230 (BU)--V 4.326645 10.110627 231 (AG)--V 4.374050 10.139957 232 (BU)--V 4.455256 10.177360 233 (AG)--V 4.661891 10.380440 234 (BU)--V 4.701903 10.386920 Total kinetic energy from orbitals= 5.346520356175D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.04237 23.81877 8.49913 7.94509 2 C(13) 0.04237 23.81877 8.49913 7.94509 3 C(13) -0.00914 -5.13894 -1.83370 -1.71417 4 C(13) 0.01827 10.27208 3.66533 3.42640 5 C(13) -0.01597 -8.97779 -3.20350 -2.99467 6 C(13) 0.03579 20.11945 7.17912 6.71113 7 C(13) -0.02223 -12.49667 -4.45912 -4.16844 8 C(13) 0.02621 14.73267 5.25698 4.91429 9 H(1) -0.00408 -9.12224 -3.25504 -3.04285 10 H(1) 0.00151 3.37873 1.20562 1.12702 11 H(1) -0.00505 -11.28553 -4.02696 -3.76445 12 H(1) 0.00077 1.72569 0.61577 0.57563 13 H(1) -0.00305 -6.80605 -2.42857 -2.27025 14 H(1) -0.00806 -18.01434 -6.42797 -6.00894 15 C(13) -0.00914 -5.13894 -1.83370 -1.71417 16 C(13) 0.01827 10.27208 3.66533 3.42640 17 C(13) -0.01597 -8.97779 -3.20350 -2.99467 18 C(13) 0.03579 20.11945 7.17912 6.71113 19 C(13) -0.02223 -12.49667 -4.45912 -4.16844 20 C(13) 0.02621 14.73267 5.25698 4.91429 21 H(1) -0.00408 -9.12224 -3.25504 -3.04285 22 H(1) 0.00151 3.37873 1.20562 1.12702 23 H(1) -0.00505 -11.28553 -4.02696 -3.76445 24 H(1) 0.00077 1.72569 0.61577 0.57563 25 H(1) -0.00305 -6.80605 -2.42857 -2.27025 26 H(1) -0.00806 -18.01434 -6.42797 -6.00894 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.269599 -0.273539 0.543139 2 Atom -0.269599 -0.273539 0.543139 3 Atom -0.053841 -0.039095 0.092936 4 Atom -0.095868 -0.094660 0.190528 5 Atom 0.027254 0.033870 -0.061123 6 Atom -0.170909 -0.156481 0.327390 7 Atom 0.050027 0.060250 -0.110277 8 Atom -0.131287 -0.126143 0.257430 9 Atom 0.011763 -0.003796 -0.007967 10 Atom -0.000492 0.005501 -0.005010 11 Atom -0.022798 0.025368 -0.002570 12 Atom 0.001614 0.002883 -0.004497 13 Atom 0.012691 -0.006127 -0.006564 14 Atom 0.026538 -0.015273 -0.011265 15 Atom -0.053841 -0.039095 0.092936 16 Atom -0.095868 -0.094660 0.190528 17 Atom 0.027254 0.033870 -0.061123 18 Atom -0.170909 -0.156481 0.327390 19 Atom 0.050027 0.060250 -0.110277 20 Atom -0.131287 -0.126143 0.257430 21 Atom 0.011763 -0.003796 -0.007967 22 Atom -0.000492 0.005501 -0.005010 23 Atom -0.022798 0.025368 -0.002570 24 Atom 0.001614 0.002883 -0.004497 25 Atom 0.012691 -0.006127 -0.006564 26 Atom 0.026538 -0.015273 -0.011265 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.014699 0.000000 0.000000 2 Atom -0.014699 -0.000000 -0.000000 3 Atom -0.002981 -0.000000 0.000000 4 Atom -0.004775 -0.000000 -0.000000 5 Atom 0.002486 0.000000 0.000000 6 Atom -0.000048 -0.000000 -0.000000 7 Atom -0.003918 -0.000000 -0.000000 8 Atom 0.002631 -0.000000 -0.000000 9 Atom -0.007527 -0.000000 -0.000000 10 Atom -0.002893 -0.000000 -0.000000 11 Atom 0.000004 0.000000 0.000000 12 Atom 0.000162 -0.000000 0.000000 13 Atom 0.006031 0.000000 0.000000 14 Atom 0.029575 0.000000 0.000000 15 Atom -0.002981 0.000000 -0.000000 16 Atom -0.004775 0.000000 0.000000 17 Atom 0.002486 -0.000000 -0.000000 18 Atom -0.000048 0.000000 0.000000 19 Atom -0.003918 0.000000 0.000000 20 Atom 0.002631 0.000000 0.000000 21 Atom -0.007527 0.000000 0.000000 22 Atom -0.002893 0.000000 0.000000 23 Atom 0.000004 -0.000000 -0.000000 24 Atom 0.000162 0.000000 0.000000 25 Atom 0.006031 -0.000000 -0.000000 26 Atom 0.029575 -0.000000 -0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.2864 -38.432 -13.714 -12.820 0.6585 0.7526 -0.0000 1 C(13) Bbb -0.2567 -34.452 -12.293 -11.492 0.7526 -0.6585 -0.0000 Bcc 0.5431 72.884 26.007 24.311 0.0000 0.0000 1.0000 Baa -0.2864 -38.432 -13.714 -12.820 0.6585 0.7526 -0.0000 2 C(13) Bbb -0.2567 -34.452 -12.293 -11.492 0.7526 -0.6585 -0.0000 Bcc 0.5431 72.884 26.007 24.311 0.0000 0.0000 1.0000 Baa -0.0544 -7.303 -2.606 -2.436 0.9816 0.1909 0.0000 3 C(13) Bbb -0.0385 -5.168 -1.844 -1.724 -0.1909 0.9816 0.0000 Bcc 0.0929 12.471 4.450 4.160 0.0000 0.0000 1.0000 Baa -0.1001 -13.429 -4.792 -4.480 0.7502 0.6612 -0.0000 4 C(13) Bbb -0.0905 -12.138 -4.331 -4.049 -0.6612 0.7502 0.0000 Bcc 0.1905 25.567 9.123 8.528 0.0000 0.0000 1.0000 Baa -0.0611 -8.202 -2.927 -2.736 0.0000 0.0000 1.0000 5 C(13) Bbb 0.0264 3.546 1.265 1.183 0.9485 -0.3167 0.0000 Bcc 0.0347 4.656 1.662 1.553 0.3167 0.9485 -0.0000 Baa -0.1709 -22.934 -8.184 -7.650 1.0000 0.0033 -0.0000 6 C(13) Bbb -0.1565 -20.998 -7.493 -7.004 -0.0033 1.0000 -0.0000 Bcc 0.3274 43.933 15.676 14.654 0.0000 0.0000 1.0000 Baa -0.1103 -14.798 -5.280 -4.936 0.0000 0.0000 1.0000 7 C(13) Bbb 0.0487 6.535 2.332 2.180 0.9470 0.3212 -0.0000 Bcc 0.0616 8.263 2.949 2.756 -0.3212 0.9470 -0.0000 Baa -0.1324 -17.766 -6.339 -5.926 0.9217 -0.3879 0.0000 8 C(13) Bbb -0.1250 -16.779 -5.987 -5.597 0.3879 0.9217 0.0000 Bcc 0.2574 34.545 12.326 11.523 0.0000 0.0000 1.0000 Baa -0.0080 -4.251 -1.517 -1.418 0.0000 0.0000 1.0000 9 H(1) Bbb -0.0068 -3.650 -1.303 -1.218 0.3751 0.9270 0.0000 Bcc 0.0148 7.901 2.819 2.636 0.9270 -0.3751 0.0000 Baa -0.0050 -2.673 -0.954 -0.892 0.0000 0.0000 1.0000 10 H(1) Bbb -0.0017 -0.886 -0.316 -0.295 0.9272 0.3745 0.0000 Bcc 0.0067 3.559 1.270 1.187 -0.3745 0.9272 -0.0000 Baa -0.0228 -12.164 -4.340 -4.057 1.0000 -0.0001 -0.0000 11 H(1) Bbb -0.0026 -1.371 -0.489 -0.457 0.0000 0.0000 1.0000 Bcc 0.0254 13.535 4.830 4.515 0.0001 1.0000 -0.0000 Baa -0.0045 -2.399 -0.856 -0.800 0.0000 0.0000 1.0000 12 H(1) Bbb 0.0016 0.850 0.303 0.284 0.9922 -0.1248 -0.0000 Bcc 0.0029 1.549 0.553 0.517 0.1248 0.9922 0.0000 Baa -0.0079 -4.212 -1.503 -1.405 -0.2812 0.9597 -0.0000 13 H(1) Bbb -0.0066 -3.502 -1.250 -1.168 0.0000 0.0000 1.0000 Bcc 0.0145 7.714 2.753 2.573 0.9597 0.2812 -0.0000 Baa -0.0306 -16.319 -5.823 -5.443 -0.4598 0.8880 -0.0000 14 H(1) Bbb -0.0113 -6.010 -2.145 -2.005 0.0000 0.0000 1.0000 Bcc 0.0418 22.329 7.968 7.448 0.8880 0.4598 -0.0000 Baa -0.0544 -7.303 -2.606 -2.436 0.9816 0.1909 0.0000 15 C(13) Bbb -0.0385 -5.168 -1.844 -1.724 -0.1909 0.9816 0.0000 Bcc 0.0929 12.471 4.450 4.160 0.0000 0.0000 1.0000 Baa -0.1001 -13.429 -4.792 -4.480 0.7502 0.6612 -0.0000 16 C(13) Bbb -0.0905 -12.138 -4.331 -4.049 -0.6612 0.7502 0.0000 Bcc 0.1905 25.567 9.123 8.528 0.0000 0.0000 1.0000 Baa -0.0611 -8.202 -2.927 -2.736 0.0000 0.0000 1.0000 17 C(13) Bbb 0.0264 3.546 1.265 1.183 0.9485 -0.3167 -0.0000 Bcc 0.0347 4.656 1.662 1.553 0.3167 0.9485 -0.0000 Baa -0.1709 -22.934 -8.184 -7.650 1.0000 0.0033 -0.0000 18 C(13) Bbb -0.1565 -20.998 -7.493 -7.004 -0.0033 1.0000 -0.0000 Bcc 0.3274 43.933 15.676 14.654 0.0000 0.0000 1.0000 Baa -0.1103 -14.798 -5.280 -4.936 0.0000 0.0000 1.0000 19 C(13) Bbb 0.0487 6.535 2.332 2.180 0.9470 0.3212 -0.0000 Bcc 0.0616 8.263 2.949 2.756 -0.3212 0.9470 -0.0000 Baa -0.1324 -17.766 -6.339 -5.926 0.9217 -0.3879 0.0000 20 C(13) Bbb -0.1250 -16.779 -5.987 -5.597 0.3879 0.9217 0.0000 Bcc 0.2574 34.545 12.326 11.523 0.0000 0.0000 1.0000 Baa -0.0080 -4.251 -1.517 -1.418 0.0000 0.0000 1.0000 21 H(1) Bbb -0.0068 -3.650 -1.303 -1.218 0.3751 0.9270 -0.0000 Bcc 0.0148 7.901 2.819 2.636 0.9270 -0.3751 -0.0000 Baa -0.0050 -2.673 -0.954 -0.892 0.0000 0.0000 1.0000 22 H(1) Bbb -0.0017 -0.886 -0.316 -0.295 0.9272 0.3745 0.0000 Bcc 0.0067 3.559 1.270 1.187 -0.3745 0.9272 -0.0000 Baa -0.0228 -12.164 -4.340 -4.057 1.0000 -0.0001 -0.0000 23 H(1) Bbb -0.0026 -1.371 -0.489 -0.457 0.0000 0.0000 1.0000 Bcc 0.0254 13.535 4.830 4.515 0.0001 1.0000 -0.0000 Baa -0.0045 -2.399 -0.856 -0.800 0.0000 0.0000 1.0000 24 H(1) Bbb 0.0016 0.850 0.303 0.284 0.9922 -0.1248 0.0000 Bcc 0.0029 1.549 0.553 0.517 0.1248 0.9922 -0.0000 Baa -0.0079 -4.212 -1.503 -1.405 -0.2812 0.9597 -0.0000 25 H(1) Bbb -0.0066 -3.502 -1.250 -1.168 0.0000 0.0000 1.0000 Bcc 0.0145 7.714 2.753 2.573 0.9597 0.2812 -0.0000 Baa -0.0306 -16.319 -5.823 -5.443 -0.4598 0.8880 -0.0000 26 H(1) Bbb -0.0113 -6.010 -2.145 -2.005 0.0000 0.0000 1.0000 Bcc 0.0418 22.329 7.968 7.448 0.8880 0.4598 -0.0000 --------------------------------------------------------------------------------- ******************************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: C14H12 Storage needed: 166556 in NPA, 220417 in NBO ( 104854012 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99891 2 C 1 S Val( 2S) 0.96040 3 C 1 S Ryd( 3S) 0.00120 4 C 1 S Ryd( 4S) 0.00004 5 C 1 px Val( 2p) 1.17432 6 C 1 px Ryd( 3p) 0.00484 7 C 1 py Val( 2p) 1.04992 8 C 1 py Ryd( 3p) 0.00336 9 C 1 pz Val( 2p) 0.99162 10 C 1 pz Ryd( 3p) 0.00344 11 C 1 dxy Ryd( 3d) 0.00094 12 C 1 dxz Ryd( 3d) 0.00055 13 C 1 dyz Ryd( 3d) 0.00049 14 C 1 dx2y2 Ryd( 3d) 0.00059 15 C 1 dz2 Ryd( 3d) 0.00050 16 C 2 S Cor( 1S) 1.99891 17 C 2 S Val( 2S) 0.96040 18 C 2 S Ryd( 3S) 0.00120 19 C 2 S Ryd( 4S) 0.00004 20 C 2 px Val( 2p) 1.17432 21 C 2 px Ryd( 3p) 0.00484 22 C 2 py Val( 2p) 1.04992 23 C 2 py Ryd( 3p) 0.00336 24 C 2 pz Val( 2p) 0.99162 25 C 2 pz Ryd( 3p) 0.00344 26 C 2 dxy Ryd( 3d) 0.00094 27 C 2 dxz Ryd( 3d) 0.00055 28 C 2 dyz Ryd( 3d) 0.00049 29 C 2 dx2y2 Ryd( 3d) 0.00059 30 C 2 dz2 Ryd( 3d) 0.00050 31 C 3 S Cor( 1S) 1.99906 32 C 3 S Val( 2S) 0.90732 33 C 3 S Ryd( 3S) 0.00057 34 C 3 S Ryd( 4S) 0.00004 35 C 3 px Val( 2p) 1.08746 36 C 3 px Ryd( 3p) 0.00661 37 C 3 py Val( 2p) 1.06083 38 C 3 py Ryd( 3p) 0.00519 39 C 3 pz Val( 2p) 1.00106 40 C 3 pz Ryd( 3p) 0.00087 41 C 3 dxy Ryd( 3d) 0.00077 42 C 3 dxz Ryd( 3d) 0.00055 43 C 3 dyz Ryd( 3d) 0.00070 44 C 3 dx2y2 Ryd( 3d) 0.00067 45 C 3 dz2 Ryd( 3d) 0.00037 46 C 4 S Cor( 1S) 1.99908 47 C 4 S Val( 2S) 0.96760 48 C 4 S Ryd( 3S) 0.00046 49 C 4 S Ryd( 4S) 0.00004 50 C 4 px Val( 2p) 1.15111 51 C 4 px Ryd( 3p) 0.00461 52 C 4 py Val( 2p) 1.08822 53 C 4 py Ryd( 3p) 0.00348 54 C 4 pz Val( 2p) 0.98859 55 C 4 pz Ryd( 3p) 0.00078 56 C 4 dxy Ryd( 3d) 0.00089 57 C 4 dxz Ryd( 3d) 0.00030 58 C 4 dyz Ryd( 3d) 0.00054 59 C 4 dx2y2 Ryd( 3d) 0.00065 60 C 4 dz2 Ryd( 3d) 0.00044 61 C 5 S Cor( 1S) 1.99917 62 C 5 S Val( 2S) 0.98046 63 C 5 S Ryd( 3S) 0.00047 64 C 5 S Ryd( 4S) 0.00003 65 C 5 px Val( 2p) 1.15799 66 C 5 px Ryd( 3p) 0.00491 67 C 5 py Val( 2p) 1.08840 68 C 5 py Ryd( 3p) 0.00447 69 C 5 pz Val( 2p) 1.00061 70 C 5 pz Ryd( 3p) 0.00093 71 C 5 dxy Ryd( 3d) 0.00086 72 C 5 dxz Ryd( 3d) 0.00035 73 C 5 dyz Ryd( 3d) 0.00052 74 C 5 dx2y2 Ryd( 3d) 0.00066 75 C 5 dz2 Ryd( 3d) 0.00044 76 C 6 S Cor( 1S) 1.99915 77 C 6 S Val( 2S) 0.97956 78 C 6 S Ryd( 3S) 0.00047 79 C 6 S Ryd( 4S) 0.00003 80 C 6 px Val( 2p) 1.04971 81 C 6 px Ryd( 3p) 0.00409 82 C 6 py Val( 2p) 1.18836 83 C 6 py Ryd( 3p) 0.00466 84 C 6 pz Val( 2p) 0.99941 85 C 6 pz Ryd( 3p) 0.00151 86 C 6 dxy Ryd( 3d) 0.00062 87 C 6 dxz Ryd( 3d) 0.00050 88 C 6 dyz Ryd( 3d) 0.00028 89 C 6 dx2y2 Ryd( 3d) 0.00092 90 C 6 dz2 Ryd( 3d) 0.00046 91 C 7 S Cor( 1S) 1.99917 92 C 7 S Val( 2S) 0.97960 93 C 7 S Ryd( 3S) 0.00052 94 C 7 S Ryd( 4S) 0.00003 95 C 7 px Val( 2p) 1.15885 96 C 7 px Ryd( 3p) 0.00503 97 C 7 py Val( 2p) 1.08726 98 C 7 py Ryd( 3p) 0.00448 99 C 7 pz Val( 2p) 0.99173 100 C 7 pz Ryd( 3p) 0.00060 101 C 7 dxy Ryd( 3d) 0.00085 102 C 7 dxz Ryd( 3d) 0.00036 103 C 7 dyz Ryd( 3d) 0.00054 104 C 7 dx2y2 Ryd( 3d) 0.00067 105 C 7 dz2 Ryd( 3d) 0.00044 106 C 8 S Cor( 1S) 1.99907 107 C 8 S Val( 2S) 0.96207 108 C 8 S Ryd( 3S) 0.00048 109 C 8 S Ryd( 4S) 0.00004 110 C 8 px Val( 2p) 1.15142 111 C 8 px Ryd( 3p) 0.00432 112 C 8 py Val( 2p) 1.09035 113 C 8 py Ryd( 3p) 0.00332 114 C 8 pz Val( 2p) 1.01088 115 C 8 pz Ryd( 3p) 0.00154 116 C 8 dxy Ryd( 3d) 0.00089 117 C 8 dxz Ryd( 3d) 0.00030 118 C 8 dyz Ryd( 3d) 0.00047 119 C 8 dx2y2 Ryd( 3d) 0.00063 120 C 8 dz2 Ryd( 3d) 0.00046 121 H 9 S Val( 1S) 0.77086 122 H 9 S Ryd( 2S) 0.00089 123 H 10 S Val( 1S) 0.76040 124 H 10 S Ryd( 2S) 0.00078 125 H 11 S Val( 1S) 0.76421 126 H 11 S Ryd( 2S) 0.00078 127 H 12 S Val( 1S) 0.76067 128 H 12 S Ryd( 2S) 0.00077 129 H 13 S Val( 1S) 0.76282 130 H 13 S Ryd( 2S) 0.00092 131 H 14 S Val( 1S) 0.77949 132 H 14 S Ryd( 2S) 0.00107 133 C 15 S Cor( 1S) 1.99906 134 C 15 S Val( 2S) 0.90732 135 C 15 S Ryd( 3S) 0.00057 136 C 15 S Ryd( 4S) 0.00004 137 C 15 px Val( 2p) 1.08746 138 C 15 px Ryd( 3p) 0.00661 139 C 15 py Val( 2p) 1.06083 140 C 15 py Ryd( 3p) 0.00519 141 C 15 pz Val( 2p) 1.00106 142 C 15 pz Ryd( 3p) 0.00087 143 C 15 dxy Ryd( 3d) 0.00077 144 C 15 dxz Ryd( 3d) 0.00055 145 C 15 dyz Ryd( 3d) 0.00070 146 C 15 dx2y2 Ryd( 3d) 0.00067 147 C 15 dz2 Ryd( 3d) 0.00037 148 C 16 S Cor( 1S) 1.99908 149 C 16 S Val( 2S) 0.96760 150 C 16 S Ryd( 3S) 0.00046 151 C 16 S Ryd( 4S) 0.00004 152 C 16 px Val( 2p) 1.15111 153 C 16 px Ryd( 3p) 0.00461 154 C 16 py Val( 2p) 1.08822 155 C 16 py Ryd( 3p) 0.00348 156 C 16 pz Val( 2p) 0.98859 157 C 16 pz Ryd( 3p) 0.00078 158 C 16 dxy Ryd( 3d) 0.00089 159 C 16 dxz Ryd( 3d) 0.00030 160 C 16 dyz Ryd( 3d) 0.00054 161 C 16 dx2y2 Ryd( 3d) 0.00065 162 C 16 dz2 Ryd( 3d) 0.00044 163 C 17 S Cor( 1S) 1.99917 164 C 17 S Val( 2S) 0.98046 165 C 17 S Ryd( 3S) 0.00047 166 C 17 S Ryd( 4S) 0.00003 167 C 17 px Val( 2p) 1.15799 168 C 17 px Ryd( 3p) 0.00491 169 C 17 py Val( 2p) 1.08840 170 C 17 py Ryd( 3p) 0.00447 171 C 17 pz Val( 2p) 1.00061 172 C 17 pz Ryd( 3p) 0.00093 173 C 17 dxy Ryd( 3d) 0.00086 174 C 17 dxz Ryd( 3d) 0.00035 175 C 17 dyz Ryd( 3d) 0.00052 176 C 17 dx2y2 Ryd( 3d) 0.00066 177 C 17 dz2 Ryd( 3d) 0.00044 178 C 18 S Cor( 1S) 1.99915 179 C 18 S Val( 2S) 0.97956 180 C 18 S Ryd( 3S) 0.00047 181 C 18 S Ryd( 4S) 0.00003 182 C 18 px Val( 2p) 1.04971 183 C 18 px Ryd( 3p) 0.00409 184 C 18 py Val( 2p) 1.18836 185 C 18 py Ryd( 3p) 0.00466 186 C 18 pz Val( 2p) 0.99941 187 C 18 pz Ryd( 3p) 0.00151 188 C 18 dxy Ryd( 3d) 0.00062 189 C 18 dxz Ryd( 3d) 0.00050 190 C 18 dyz Ryd( 3d) 0.00028 191 C 18 dx2y2 Ryd( 3d) 0.00092 192 C 18 dz2 Ryd( 3d) 0.00046 193 C 19 S Cor( 1S) 1.99917 194 C 19 S Val( 2S) 0.97960 195 C 19 S Ryd( 3S) 0.00052 196 C 19 S Ryd( 4S) 0.00003 197 C 19 px Val( 2p) 1.15885 198 C 19 px Ryd( 3p) 0.00503 199 C 19 py Val( 2p) 1.08726 200 C 19 py Ryd( 3p) 0.00448 201 C 19 pz Val( 2p) 0.99173 202 C 19 pz Ryd( 3p) 0.00060 203 C 19 dxy Ryd( 3d) 0.00085 204 C 19 dxz Ryd( 3d) 0.00036 205 C 19 dyz Ryd( 3d) 0.00054 206 C 19 dx2y2 Ryd( 3d) 0.00067 207 C 19 dz2 Ryd( 3d) 0.00044 208 C 20 S Cor( 1S) 1.99907 209 C 20 S Val( 2S) 0.96207 210 C 20 S Ryd( 3S) 0.00048 211 C 20 S Ryd( 4S) 0.00004 212 C 20 px Val( 2p) 1.15142 213 C 20 px Ryd( 3p) 0.00432 214 C 20 py Val( 2p) 1.09035 215 C 20 py Ryd( 3p) 0.00332 216 C 20 pz Val( 2p) 1.01088 217 C 20 pz Ryd( 3p) 0.00154 218 C 20 dxy Ryd( 3d) 0.00089 219 C 20 dxz Ryd( 3d) 0.00030 220 C 20 dyz Ryd( 3d) 0.00047 221 C 20 dx2y2 Ryd( 3d) 0.00063 222 C 20 dz2 Ryd( 3d) 0.00046 223 H 21 S Val( 1S) 0.77086 224 H 21 S Ryd( 2S) 0.00089 225 H 22 S Val( 1S) 0.76040 226 H 22 S Ryd( 2S) 0.00078 227 H 23 S Val( 1S) 0.76421 228 H 23 S Ryd( 2S) 0.00078 229 H 24 S Val( 1S) 0.76067 230 H 24 S Ryd( 2S) 0.00077 231 H 25 S Val( 1S) 0.76282 232 H 25 S Ryd( 2S) 0.00092 233 H 26 S Val( 1S) 0.77949 234 H 26 S Ryd( 2S) 0.00107 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.19112 1.99891 4.17626 0.01595 6.19112 C 2 -0.19112 1.99891 4.17626 0.01595 6.19112 C 3 -0.07208 1.99906 4.05667 0.01635 6.07208 C 4 -0.20678 1.99908 4.19552 0.01219 6.20678 C 5 -0.24028 1.99917 4.22746 0.01365 6.24028 C 6 -0.22971 1.99915 4.21703 0.01353 6.22971 C 7 -0.23013 1.99917 4.21745 0.01351 6.23013 C 8 -0.22625 1.99907 4.21473 0.01245 6.22625 H 9 0.22825 0.00000 0.77086 0.00089 0.77175 H 10 0.23882 0.00000 0.76040 0.00078 0.76118 H 11 0.23501 0.00000 0.76421 0.00078 0.76499 H 12 0.23856 0.00000 0.76067 0.00077 0.76144 H 13 0.23626 0.00000 0.76282 0.00092 0.76374 H 14 0.21944 0.00000 0.77949 0.00107 0.78056 C 15 -0.07208 1.99906 4.05667 0.01635 6.07208 C 16 -0.20678 1.99908 4.19552 0.01219 6.20678 C 17 -0.24028 1.99917 4.22746 0.01365 6.24028 C 18 -0.22971 1.99915 4.21703 0.01353 6.22971 C 19 -0.23013 1.99917 4.21745 0.01351 6.23013 C 20 -0.22625 1.99907 4.21473 0.01245 6.22625 H 21 0.22825 0.00000 0.77086 0.00089 0.77175 H 22 0.23882 0.00000 0.76040 0.00078 0.76118 H 23 0.23501 0.00000 0.76421 0.00078 0.76499 H 24 0.23856 0.00000 0.76067 0.00077 0.76144 H 25 0.23626 0.00000 0.76282 0.00092 0.76374 H 26 0.21944 0.00000 0.77949 0.00107 0.78056 ======================================================================= * Total * -0.00000 27.98719 67.80713 0.20568 96.00000 Natural Population -------------------------------------------------------- Core 27.98719 ( 99.9543% of 28) Valence 67.80713 ( 99.7164% of 68) Natural Minimal Basis 95.79432 ( 99.7857% of 96) Natural Rydberg Basis 0.20568 ( 0.2143% of 96) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.22)3p( 0.01) C 2 [core]2S( 0.96)2p( 3.22)3p( 0.01) C 3 [core]2S( 0.91)2p( 3.15)3p( 0.01) C 4 [core]2S( 0.97)2p( 3.23)3p( 0.01) C 5 [core]2S( 0.98)2p( 3.25)3p( 0.01) C 6 [core]2S( 0.98)2p( 3.24)3p( 0.01) C 7 [core]2S( 0.98)2p( 3.24)3p( 0.01) C 8 [core]2S( 0.96)2p( 3.25)3p( 0.01) H 9 1S( 0.77) H 10 1S( 0.76) H 11 1S( 0.76) H 12 1S( 0.76) H 13 1S( 0.76) H 14 1S( 0.78) C 15 [core]2S( 0.91)2p( 3.15)3p( 0.01) C 16 [core]2S( 0.97)2p( 3.23)3p( 0.01) C 17 [core]2S( 0.98)2p( 3.25)3p( 0.01) C 18 [core]2S( 0.98)2p( 3.24)3p( 0.01) C 19 [core]2S( 0.98)2p( 3.24)3p( 0.01) C 20 [core]2S( 0.96)2p( 3.25)3p( 0.01) H 21 1S( 0.77) H 22 1S( 0.76) H 23 1S( 0.76) H 24 1S( 0.76) H 25 1S( 0.76) H 26 1S( 0.78) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99946 -10.04663 2 C 1 S Val( 2S) 0.48819 -0.18308 3 C 1 S Ryd( 3S) 0.00062 1.11610 4 C 1 S Ryd( 4S) 0.00002 4.10151 5 C 1 px Val( 2p) 0.58887 -0.05543 6 C 1 px Ryd( 3p) 0.00241 1.03428 7 C 1 py Val( 2p) 0.52788 -0.03934 8 C 1 py Ryd( 3p) 0.00173 0.96144 9 C 1 pz Val( 2p) 0.71092 -0.14880 10 C 1 pz Ryd( 3p) 0.00337 0.61036 11 C 1 dxy Ryd( 3d) 0.00047 2.43892 12 C 1 dxz Ryd( 3d) 0.00040 1.85990 13 C 1 dyz Ryd( 3d) 0.00037 1.85104 14 C 1 dx2y2 Ryd( 3d) 0.00030 2.40605 15 C 1 dz2 Ryd( 3d) 0.00011 2.28458 16 C 2 S Cor( 1S) 0.99946 -10.04663 17 C 2 S Val( 2S) 0.48819 -0.18308 18 C 2 S Ryd( 3S) 0.00062 1.11610 19 C 2 S Ryd( 4S) 0.00002 4.10151 20 C 2 px Val( 2p) 0.58887 -0.05543 21 C 2 px Ryd( 3p) 0.00241 1.03428 22 C 2 py Val( 2p) 0.52788 -0.03934 23 C 2 py Ryd( 3p) 0.00173 0.96144 24 C 2 pz Val( 2p) 0.71092 -0.14880 25 C 2 pz Ryd( 3p) 0.00337 0.61036 26 C 2 dxy Ryd( 3d) 0.00047 2.43892 27 C 2 dxz Ryd( 3d) 0.00040 1.85990 28 C 2 dyz Ryd( 3d) 0.00037 1.85104 29 C 2 dx2y2 Ryd( 3d) 0.00030 2.40605 30 C 2 dz2 Ryd( 3d) 0.00011 2.28458 31 C 3 S Cor( 1S) 0.99953 -10.06704 32 C 3 S Val( 2S) 0.45257 -0.16149 33 C 3 S Ryd( 3S) 0.00029 1.06085 34 C 3 S Ryd( 4S) 0.00002 4.20735 35 C 3 px Val( 2p) 0.54172 -0.05096 36 C 3 px Ryd( 3p) 0.00337 1.09820 37 C 3 py Val( 2p) 0.52544 -0.04601 38 C 3 py Ryd( 3p) 0.00260 1.17992 39 C 3 pz Val( 2p) 0.53574 -0.10592 40 C 3 pz Ryd( 3p) 0.00076 0.69055 41 C 3 dxy Ryd( 3d) 0.00038 2.47500 42 C 3 dxz Ryd( 3d) 0.00031 1.91606 43 C 3 dyz Ryd( 3d) 0.00060 1.86976 44 C 3 dx2y2 Ryd( 3d) 0.00032 2.41464 45 C 3 dz2 Ryd( 3d) 0.00015 2.30863 46 C 4 S Cor( 1S) 0.99954 -10.05408 47 C 4 S Val( 2S) 0.48716 -0.18478 48 C 4 S Ryd( 3S) 0.00023 1.20533 49 C 4 S Ryd( 4S) 0.00002 4.02884 50 C 4 px Val( 2p) 0.57682 -0.05030 51 C 4 px Ryd( 3p) 0.00230 1.00449 52 C 4 py Val( 2p) 0.54590 -0.04415 53 C 4 py Ryd( 3p) 0.00175 0.85311 54 C 4 pz Val( 2p) 0.57041 -0.11895 55 C 4 pz Ryd( 3p) 0.00060 0.62288 56 C 4 dxy Ryd( 3d) 0.00044 2.35110 57 C 4 dxz Ryd( 3d) 0.00017 1.83016 58 C 4 dyz Ryd( 3d) 0.00030 1.88520 59 C 4 dx2y2 Ryd( 3d) 0.00033 2.39930 60 C 4 dz2 Ryd( 3d) 0.00018 2.28020 61 C 5 S Cor( 1S) 0.99958 -10.05731 62 C 5 S Val( 2S) 0.48785 -0.18527 63 C 5 S Ryd( 3S) 0.00024 1.18951 64 C 5 S Ryd( 4S) 0.00001 4.03025 65 C 5 px Val( 2p) 0.57667 -0.04974 66 C 5 px Ryd( 3p) 0.00247 1.00987 67 C 5 py Val( 2p) 0.54146 -0.04004 68 C 5 py Ryd( 3p) 0.00226 0.79563 69 C 5 pz Val( 2p) 0.47692 -0.09832 70 C 5 pz Ryd( 3p) 0.00058 0.62621 71 C 5 dxy Ryd( 3d) 0.00042 2.34375 72 C 5 dxz Ryd( 3d) 0.00021 1.82546 73 C 5 dyz Ryd( 3d) 0.00038 1.89456 74 C 5 dx2y2 Ryd( 3d) 0.00033 2.36029 75 C 5 dz2 Ryd( 3d) 0.00023 2.26080 76 C 6 S Cor( 1S) 0.99958 -10.05781 77 C 6 S Val( 2S) 0.49606 -0.19997 78 C 6 S Ryd( 3S) 0.00024 1.14279 79 C 6 S Ryd( 4S) 0.00002 4.05398 80 C 6 px Val( 2p) 0.52819 -0.04069 81 C 6 px Ryd( 3p) 0.00201 0.69309 82 C 6 py Val( 2p) 0.59742 -0.05644 83 C 6 py Ryd( 3p) 0.00234 1.11241 84 C 6 pz Val( 2p) 0.63073 -0.13025 85 C 6 pz Ryd( 3p) 0.00139 0.61728 86 C 6 dxy Ryd( 3d) 0.00031 2.36319 87 C 6 dxz Ryd( 3d) 0.00023 1.91577 88 C 6 dyz Ryd( 3d) 0.00013 1.77889 89 C 6 dx2y2 Ryd( 3d) 0.00046 2.33360 90 C 6 dz2 Ryd( 3d) 0.00015 2.24089 91 C 7 S Cor( 1S) 0.99958 -10.05838 92 C 7 S Val( 2S) 0.48638 -0.18316 93 C 7 S Ryd( 3S) 0.00027 1.20783 94 C 7 S Ryd( 4S) 0.00001 4.01879 95 C 7 px Val( 2p) 0.57663 -0.05004 96 C 7 px Ryd( 3p) 0.00253 1.00864 97 C 7 py Val( 2p) 0.54006 -0.03887 98 C 7 py Ryd( 3p) 0.00226 0.79397 99 C 7 pz Val( 2p) 0.45254 -0.09445 100 C 7 pz Ryd( 3p) 0.00022 0.62698 101 C 7 dxy Ryd( 3d) 0.00042 2.34570 102 C 7 dxz Ryd( 3d) 0.00022 1.82613 103 C 7 dyz Ryd( 3d) 0.00040 1.89589 104 C 7 dx2y2 Ryd( 3d) 0.00033 2.36144 105 C 7 dz2 Ryd( 3d) 0.00024 2.26583 106 C 8 S Cor( 1S) 0.99954 -10.05283 107 C 8 S Val( 2S) 0.48570 -0.18434 108 C 8 S Ryd( 3S) 0.00024 1.12949 109 C 8 S Ryd( 4S) 0.00002 4.10827 110 C 8 px Val( 2p) 0.57750 -0.04938 111 C 8 px Ryd( 3p) 0.00215 1.03579 112 C 8 py Val( 2p) 0.54782 -0.04852 113 C 8 py Ryd( 3p) 0.00167 0.92235 114 C 8 pz Val( 2p) 0.61030 -0.12668 115 C 8 pz Ryd( 3p) 0.00140 0.62652 116 C 8 dxy Ryd( 3d) 0.00044 2.36649 117 C 8 dxz Ryd( 3d) 0.00017 1.82890 118 C 8 dyz Ryd( 3d) 0.00023 1.88221 119 C 8 dx2y2 Ryd( 3d) 0.00032 2.42300 120 C 8 dz2 Ryd( 3d) 0.00017 2.28190 121 H 9 S Val( 1S) 0.38190 0.09004 122 H 9 S Ryd( 2S) 0.00043 0.66881 123 H 10 S Val( 1S) 0.38166 0.09324 124 H 10 S Ryd( 2S) 0.00039 0.56359 125 H 11 S Val( 1S) 0.37755 0.09344 126 H 11 S Ryd( 2S) 0.00038 0.56751 127 H 12 S Val( 1S) 0.38114 0.09410 128 H 12 S Ryd( 2S) 0.00039 0.56527 129 H 13 S Val( 1S) 0.37864 0.09080 130 H 13 S Ryd( 2S) 0.00045 0.57591 131 H 14 S Val( 1S) 0.38288 0.08465 132 H 14 S Ryd( 2S) 0.00052 0.70462 133 C 15 S Cor( 1S) 0.99953 -10.06704 134 C 15 S Val( 2S) 0.45257 -0.16149 135 C 15 S Ryd( 3S) 0.00029 1.06085 136 C 15 S Ryd( 4S) 0.00002 4.20735 137 C 15 px Val( 2p) 0.54172 -0.05096 138 C 15 px Ryd( 3p) 0.00337 1.09820 139 C 15 py Val( 2p) 0.52544 -0.04601 140 C 15 py Ryd( 3p) 0.00260 1.17992 141 C 15 pz Val( 2p) 0.53574 -0.10592 142 C 15 pz Ryd( 3p) 0.00076 0.69055 143 C 15 dxy Ryd( 3d) 0.00038 2.47500 144 C 15 dxz Ryd( 3d) 0.00031 1.91606 145 C 15 dyz Ryd( 3d) 0.00060 1.86976 146 C 15 dx2y2 Ryd( 3d) 0.00032 2.41464 147 C 15 dz2 Ryd( 3d) 0.00015 2.30863 148 C 16 S Cor( 1S) 0.99954 -10.05408 149 C 16 S Val( 2S) 0.48716 -0.18478 150 C 16 S Ryd( 3S) 0.00023 1.20533 151 C 16 S Ryd( 4S) 0.00002 4.02884 152 C 16 px Val( 2p) 0.57682 -0.05030 153 C 16 px Ryd( 3p) 0.00230 1.00449 154 C 16 py Val( 2p) 0.54590 -0.04415 155 C 16 py Ryd( 3p) 0.00175 0.85311 156 C 16 pz Val( 2p) 0.57041 -0.11895 157 C 16 pz Ryd( 3p) 0.00060 0.62288 158 C 16 dxy Ryd( 3d) 0.00044 2.35110 159 C 16 dxz Ryd( 3d) 0.00017 1.83016 160 C 16 dyz Ryd( 3d) 0.00030 1.88520 161 C 16 dx2y2 Ryd( 3d) 0.00033 2.39930 162 C 16 dz2 Ryd( 3d) 0.00018 2.28020 163 C 17 S Cor( 1S) 0.99958 -10.05731 164 C 17 S Val( 2S) 0.48785 -0.18527 165 C 17 S Ryd( 3S) 0.00024 1.18951 166 C 17 S Ryd( 4S) 0.00001 4.03025 167 C 17 px Val( 2p) 0.57667 -0.04974 168 C 17 px Ryd( 3p) 0.00247 1.00987 169 C 17 py Val( 2p) 0.54146 -0.04004 170 C 17 py Ryd( 3p) 0.00226 0.79563 171 C 17 pz Val( 2p) 0.47692 -0.09832 172 C 17 pz Ryd( 3p) 0.00058 0.62621 173 C 17 dxy Ryd( 3d) 0.00042 2.34375 174 C 17 dxz Ryd( 3d) 0.00021 1.82546 175 C 17 dyz Ryd( 3d) 0.00038 1.89456 176 C 17 dx2y2 Ryd( 3d) 0.00033 2.36029 177 C 17 dz2 Ryd( 3d) 0.00023 2.26080 178 C 18 S Cor( 1S) 0.99958 -10.05781 179 C 18 S Val( 2S) 0.49606 -0.19997 180 C 18 S Ryd( 3S) 0.00024 1.14279 181 C 18 S Ryd( 4S) 0.00002 4.05398 182 C 18 px Val( 2p) 0.52819 -0.04069 183 C 18 px Ryd( 3p) 0.00201 0.69309 184 C 18 py Val( 2p) 0.59742 -0.05644 185 C 18 py Ryd( 3p) 0.00234 1.11241 186 C 18 pz Val( 2p) 0.63073 -0.13025 187 C 18 pz Ryd( 3p) 0.00139 0.61728 188 C 18 dxy Ryd( 3d) 0.00031 2.36319 189 C 18 dxz Ryd( 3d) 0.00023 1.91577 190 C 18 dyz Ryd( 3d) 0.00013 1.77889 191 C 18 dx2y2 Ryd( 3d) 0.00046 2.33360 192 C 18 dz2 Ryd( 3d) 0.00015 2.24089 193 C 19 S Cor( 1S) 0.99958 -10.05838 194 C 19 S Val( 2S) 0.48638 -0.18316 195 C 19 S Ryd( 3S) 0.00027 1.20783 196 C 19 S Ryd( 4S) 0.00001 4.01879 197 C 19 px Val( 2p) 0.57663 -0.05004 198 C 19 px Ryd( 3p) 0.00253 1.00864 199 C 19 py Val( 2p) 0.54006 -0.03887 200 C 19 py Ryd( 3p) 0.00226 0.79397 201 C 19 pz Val( 2p) 0.45254 -0.09445 202 C 19 pz Ryd( 3p) 0.00022 0.62698 203 C 19 dxy Ryd( 3d) 0.00042 2.34570 204 C 19 dxz Ryd( 3d) 0.00022 1.82613 205 C 19 dyz Ryd( 3d) 0.00040 1.89589 206 C 19 dx2y2 Ryd( 3d) 0.00033 2.36144 207 C 19 dz2 Ryd( 3d) 0.00024 2.26583 208 C 20 S Cor( 1S) 0.99954 -10.05283 209 C 20 S Val( 2S) 0.48570 -0.18434 210 C 20 S Ryd( 3S) 0.00024 1.12949 211 C 20 S Ryd( 4S) 0.00002 4.10827 212 C 20 px Val( 2p) 0.57750 -0.04938 213 C 20 px Ryd( 3p) 0.00215 1.03579 214 C 20 py Val( 2p) 0.54782 -0.04852 215 C 20 py Ryd( 3p) 0.00167 0.92235 216 C 20 pz Val( 2p) 0.61030 -0.12668 217 C 20 pz Ryd( 3p) 0.00140 0.62652 218 C 20 dxy Ryd( 3d) 0.00044 2.36649 219 C 20 dxz Ryd( 3d) 0.00017 1.82890 220 C 20 dyz Ryd( 3d) 0.00023 1.88221 221 C 20 dx2y2 Ryd( 3d) 0.00032 2.42300 222 C 20 dz2 Ryd( 3d) 0.00017 2.28190 223 H 21 S Val( 1S) 0.38190 0.09004 224 H 21 S Ryd( 2S) 0.00043 0.66881 225 H 22 S Val( 1S) 0.38166 0.09324 226 H 22 S Ryd( 2S) 0.00039 0.56359 227 H 23 S Val( 1S) 0.37755 0.09344 228 H 23 S Ryd( 2S) 0.00038 0.56751 229 H 24 S Val( 1S) 0.38114 0.09410 230 H 24 S Ryd( 2S) 0.00039 0.56527 231 H 25 S Val( 1S) 0.37864 0.09080 232 H 25 S Ryd( 2S) 0.00045 0.57591 233 H 26 S Val( 1S) 0.38288 0.08465 234 H 26 S Ryd( 2S) 0.00052 0.70462 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.32512 0.99946 2.31585 0.00980 3.32512 C 2 -0.32512 0.99946 2.31585 0.00980 3.32512 C 3 -0.06378 0.99953 2.05547 0.00878 3.06378 C 4 -0.18614 0.99954 2.18029 0.00631 3.18614 C 5 -0.08962 0.99958 2.08290 0.00713 3.08962 C 6 -0.25925 0.99958 2.25240 0.00728 3.25925 C 7 -0.06210 0.99958 2.05561 0.00690 3.06210 C 8 -0.22768 0.99954 2.22132 0.00682 3.22768 H 9 0.11766 0.00000 0.38190 0.00043 0.38234 H 10 0.11795 0.00000 0.38166 0.00039 0.38205 H 11 0.12208 0.00000 0.37755 0.00038 0.37792 H 12 0.11848 0.00000 0.38114 0.00039 0.38152 H 13 0.12091 0.00000 0.37864 0.00045 0.37909 H 14 0.11660 0.00000 0.38288 0.00052 0.38340 C 15 -0.06378 0.99953 2.05547 0.00878 3.06378 C 16 -0.18614 0.99954 2.18029 0.00631 3.18614 C 17 -0.08962 0.99958 2.08290 0.00713 3.08962 C 18 -0.25925 0.99958 2.25240 0.00728 3.25925 C 19 -0.06210 0.99958 2.05561 0.00690 3.06210 C 20 -0.22768 0.99954 2.22132 0.00682 3.22768 H 21 0.11766 0.00000 0.38190 0.00043 0.38234 H 22 0.11795 0.00000 0.38166 0.00039 0.38205 H 23 0.12208 0.00000 0.37755 0.00038 0.37792 H 24 0.11848 0.00000 0.38114 0.00039 0.38152 H 25 0.12091 0.00000 0.37864 0.00045 0.37909 H 26 0.11660 0.00000 0.38288 0.00052 0.38340 ======================================================================= * Total * -1.00000 13.99362 34.89522 0.11116 49.00000 Natural Population -------------------------------------------------------- Core 13.99362 ( 99.9544% of 14) Valence 34.89522 ( 99.7006% of 35) Natural Minimal Basis 48.88884 ( 99.7731% of 49) Natural Rydberg Basis 0.11116 ( 0.2269% of 49) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.49)2p( 1.83)3p( 0.01) C 2 [core]2S( 0.49)2p( 1.83)3p( 0.01) C 3 [core]2S( 0.45)2p( 1.60)3p( 0.01) C 4 [core]2S( 0.49)2p( 1.69) C 5 [core]2S( 0.49)2p( 1.60)3p( 0.01) C 6 [core]2S( 0.50)2p( 1.76)3p( 0.01) C 7 [core]2S( 0.49)2p( 1.57)3p( 0.01) C 8 [core]2S( 0.49)2p( 1.74)3p( 0.01) H 9 1S( 0.38) H 10 1S( 0.38) H 11 1S( 0.38) H 12 1S( 0.38) H 13 1S( 0.38) H 14 1S( 0.38) C 15 [core]2S( 0.45)2p( 1.60)3p( 0.01) C 16 [core]2S( 0.49)2p( 1.69) C 17 [core]2S( 0.49)2p( 1.60)3p( 0.01) C 18 [core]2S( 0.50)2p( 1.76)3p( 0.01) C 19 [core]2S( 0.49)2p( 1.57)3p( 0.01) C 20 [core]2S( 0.49)2p( 1.74)3p( 0.01) H 21 1S( 0.38) H 22 1S( 0.38) H 23 1S( 0.38) H 24 1S( 0.38) H 25 1S( 0.38) H 26 1S( 0.38) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 45.85616 3.14384 14 28 0 7 7 6 0.02 2(2) 0.90 45.85616 3.14384 14 28 0 7 7 6 0.02 3(1) 0.80 47.31083 1.68917 14 35 0 0 1 6 0.02 4(2) 0.80 47.20697 1.79303 14 33 0 2 2 6 0.02 5(3) 0.80 47.06329 1.93671 14 32 0 3 3 6 0.02 6(4) 0.80 47.06329 1.93671 14 32 0 3 3 6 0.02 7(5) 0.80 47.06329 1.93671 14 32 0 3 3 6 0.02 8(6) 0.80 47.06329 1.93671 14 32 0 3 3 6 0.02 9(7) 0.80 47.06329 1.93671 14 32 0 3 3 6 0.02 10(8) 0.80 47.06329 1.93671 14 32 0 3 3 6 0.02 11(9) 0.80 47.06329 1.93671 14 32 0 3 3 6 0.02 12(1) 0.70 47.31379 1.68621 14 33 0 2 0 6 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99364 ( 99.955% of 14) Valence Lewis 33.32015 ( 95.200% of 35) ================== ============================ Total Lewis 47.31379 ( 96.559% of 49) ----------------------------------------------------- Valence non-Lewis 1.60138 ( 3.268% of 49) Rydberg non-Lewis 0.08483 ( 0.173% of 49) ================== ============================ Total non-Lewis 1.68621 ( 3.441% of 49) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99217) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 38.12%)p 1.62( 61.83%)d 0.00( 0.04%) 0.0001 0.6171 -0.0196 0.0010 0.6809 0.0222 -0.3921 -0.0229 0.0000 0.0000 -0.0168 0.0000 0.0000 0.0097 -0.0083 ( 50.00%) 0.7071* C 2 s( 38.12%)p 1.62( 61.83%)d 0.00( 0.04%) 0.0001 0.6171 -0.0196 0.0010 -0.6809 -0.0222 0.3921 0.0229 0.0000 0.0000 -0.0168 0.0000 0.0000 0.0097 -0.0083 2. (0.98725) BD ( 1) C 1 - C 15 ( 49.36%) 0.7026* C 1 s( 31.29%)p 2.19( 68.68%)d 0.00( 0.02%) 0.0000 0.5594 0.0072 0.0014 -0.0293 -0.0177 0.8280 -0.0054 0.0000 0.0000 0.0036 0.0000 0.0000 -0.0138 -0.0063 ( 50.64%) 0.7116* C 15 s( 30.43%)p 2.29( 69.55%)d 0.00( 0.03%) -0.0000 0.5516 0.0071 -0.0006 -0.0008 -0.0106 -0.8338 0.0137 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0139 -0.0084 3. (0.98880) BD ( 1) C 1 - H 26 ( 61.83%) 0.7863* C 1 s( 30.63%)p 2.26( 69.32%)d 0.00( 0.05%) 0.0004 -0.5532 -0.0173 0.0003 0.7303 0.0010 0.3996 -0.0143 0.0000 0.0000 -0.0181 0.0000 0.0000 -0.0071 0.0094 ( 38.17%) 0.6178* H 26 s(100.00%) -1.0000 -0.0037 4. (0.98725) BD ( 1) C 2 - C 3 ( 49.36%) 0.7026* C 2 s( 31.29%)p 2.19( 68.68%)d 0.00( 0.02%) 0.0000 0.5594 0.0072 0.0014 0.0293 0.0177 -0.8280 0.0054 0.0000 0.0000 0.0036 0.0000 0.0000 -0.0138 -0.0063 ( 50.64%) 0.7116* C 3 s( 30.43%)p 2.29( 69.55%)d 0.00( 0.03%) -0.0000 0.5516 0.0071 -0.0006 0.0008 0.0106 0.8338 -0.0137 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0139 -0.0084 5. (0.98880) BD ( 1) C 2 - H 14 ( 61.83%) 0.7863* C 2 s( 30.63%)p 2.26( 69.32%)d 0.00( 0.05%) -0.0004 0.5532 0.0173 -0.0003 0.7303 0.0010 0.3996 -0.0143 0.0000 0.0000 0.0181 0.0000 0.0000 0.0071 -0.0094 ( 38.17%) 0.6178* H 14 s(100.00%) 1.0000 0.0037 6. (0.99029) BD ( 1) C 3 - C 4 ( 50.91%) 0.7135* C 3 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) -0.0001 0.5905 -0.0038 0.0004 0.7053 0.0137 -0.3913 0.0099 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0074 -0.0105 ( 49.09%) 0.7007* C 4 s( 34.79%)p 1.87( 65.16%)d 0.00( 0.04%) -0.0000 0.5898 -0.0048 0.0019 -0.6910 0.0025 0.4167 0.0237 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0097 -0.0110 7. (0.81506) BD ( 2) C 3 - C 4 ( 46.66%) 0.6831* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0061 0.0000 0.0120 -0.0147 0.0000 0.0000 ( 53.34%) 0.7303* 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 -0.0054 0.0000 -0.0178 -0.0010 0.0000 0.0000 8. (0.98952) BD ( 1) C 3 - C 8 ( 50.67%) 0.7119* C 3 s( 34.67%)p 1.88( 65.29%)d 0.00( 0.04%) -0.0002 0.5888 -0.0032 0.0007 -0.7083 -0.0120 -0.3886 0.0052 0.0000 0.0000 0.0150 0.0000 0.0000 0.0077 -0.0110 ( 49.33%) 0.7023* C 8 s( 34.39%)p 1.91( 65.57%)d 0.00( 0.04%) -0.0000 0.5864 -0.0037 0.0023 0.6936 -0.0002 0.4175 0.0198 0.0000 0.0000 0.0151 0.0000 0.0000 0.0092 -0.0109 9. (0.99119) BD ( 1) C 4 - C 5 ( 50.39%) 0.7099* C 4 s( 34.91%)p 1.86( 65.06%)d 0.00( 0.03%) 0.0001 -0.5908 0.0075 -0.0001 -0.0180 -0.0318 0.8056 0.0139 0.0000 0.0000 -0.0026 0.0000 0.0000 0.0159 0.0091 ( 49.61%) 0.7043* C 5 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) 0.0000 -0.5905 0.0068 -0.0008 -0.0154 -0.0317 -0.8059 -0.0151 0.0000 0.0000 0.0020 0.0000 0.0000 0.0162 0.0115 10. (0.99170) BD ( 1) C 4 - H 13 ( 62.16%) 0.7884* C 4 s( 30.26%)p 2.30( 69.69%)d 0.00( 0.05%) -0.0004 0.5499 0.0123 -0.0008 0.7218 -0.0055 0.4193 -0.0107 0.0000 0.0000 0.0177 0.0000 0.0000 0.0093 -0.0112 ( 37.84%) 0.6152* H 13 s(100.00%) 1.0000 0.0025 11. (0.99194) BD ( 1) C 5 - C 6 ( 49.74%) 0.7052* C 5 s( 34.68%)p 1.88( 65.28%)d 0.00( 0.04%) -0.0000 0.5888 -0.0083 0.0001 -0.6908 0.0006 -0.4176 -0.0359 0.0000 0.0000 0.0139 0.0000 0.0000 0.0095 -0.0117 ( 50.26%) 0.7090* C 6 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) -0.0000 0.5905 -0.0059 0.0010 0.7064 0.0302 0.3882 -0.0179 0.0000 0.0000 0.0155 0.0000 0.0000 0.0071 -0.0093 12. (0.85309) BD ( 2) C 5 - C 6 ( 37.10%) 0.6091* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0014 0.0000 -0.0241 -0.0058 0.0000 0.0000 ( 62.90%) 0.7931* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0184 0.0000 0.0058 0.0133 0.0000 0.0000 13. (0.99242) BD ( 1) C 5 - H 12 ( 61.92%) 0.7869* C 5 s( 30.41%)p 2.29( 69.53%)d 0.00( 0.06%) -0.0003 0.5513 0.0113 -0.0010 0.7218 -0.0102 -0.4174 0.0065 0.0000 0.0000 -0.0179 0.0000 0.0000 0.0099 -0.0129 ( 38.08%) 0.6171* H 12 s(100.00%) 1.0000 0.0010 14. (0.99186) BD ( 1) C 6 - C 7 ( 50.27%) 0.7090* C 6 s( 34.90%)p 1.86( 65.06%)d 0.00( 0.04%) -0.0001 0.5908 -0.0055 0.0011 -0.7062 -0.0298 0.3882 -0.0180 0.0000 0.0000 -0.0155 0.0000 0.0000 0.0070 -0.0091 ( 49.73%) 0.7052* C 7 s( 34.72%)p 1.88( 65.24%)d 0.00( 0.04%) -0.0000 0.5891 -0.0082 0.0001 0.6906 -0.0015 -0.4174 -0.0354 0.0000 0.0000 -0.0137 0.0000 0.0000 0.0095 -0.0119 15. (0.99229) BD ( 1) C 6 - H 11 ( 62.27%) 0.7891* C 6 s( 30.20%)p 2.31( 69.75%)d 0.00( 0.05%) 0.0003 -0.5494 -0.0132 0.0005 -0.0001 0.0001 0.8351 -0.0110 0.0000 0.0000 0.0001 0.0000 0.0000 0.0201 0.0103 ( 37.73%) 0.6142* H 11 s(100.00%) -1.0000 -0.0028 16. (0.99086) BD ( 1) C 7 - C 8 ( 49.38%) 0.7027* C 7 s( 34.80%)p 1.87( 65.16%)d 0.00( 0.04%) -0.0000 0.5899 -0.0081 0.0005 -0.0152 -0.0314 0.8063 0.0149 0.0000 0.0000 0.0018 0.0000 0.0000 -0.0162 -0.0119 ( 50.62%) 0.7115* C 8 s( 35.22%)p 1.84( 64.75%)d 0.00( 0.03%) -0.0001 0.5934 -0.0073 0.0005 -0.0175 -0.0306 -0.8038 -0.0143 0.0000 0.0000 -0.0025 0.0000 0.0000 -0.0157 -0.0088 17. (0.89173) BD ( 2) C 7 - C 8 ( 39.03%) 0.6247* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0117 0.0000 0.0056 0.0243 0.0000 0.0000 ( 60.97%) 0.7808* C 8 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 -0.0154 0.0000 0.0075 -0.0142 0.0000 0.0000 18. (0.99245) BD ( 1) C 7 - H 10 ( 61.87%) 0.7866* C 7 s( 30.44%)p 2.28( 69.51%)d 0.00( 0.06%) 0.0003 -0.5516 -0.0114 0.0010 0.7219 -0.0110 0.4168 -0.0065 0.0000 0.0000 -0.0179 0.0000 0.0000 -0.0101 0.0132 ( 38.13%) 0.6175* H 10 s(100.00%) -1.0000 -0.0008 19. (0.99015) BD ( 1) C 8 - H 9 ( 61.85%) 0.7864* C 8 s( 30.35%)p 2.29( 69.60%)d 0.00( 0.05%) 0.0003 -0.5507 -0.0120 0.0013 0.7193 -0.0014 -0.4224 0.0165 0.0000 0.0000 0.0177 0.0000 0.0000 -0.0091 0.0108 ( 38.15%) 0.6177* H 9 s(100.00%) -1.0000 -0.0023 20. (0.99029) BD ( 1) C 15 - C 16 ( 50.91%) 0.7135* C 15 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) -0.0001 0.5905 -0.0038 0.0004 -0.7053 -0.0137 0.3913 -0.0099 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0074 -0.0105 ( 49.09%) 0.7007* C 16 s( 34.79%)p 1.87( 65.16%)d 0.00( 0.04%) -0.0000 0.5898 -0.0048 0.0019 0.6910 -0.0025 -0.4167 -0.0237 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0097 -0.0110 21. (0.98952) BD ( 1) C 15 - C 20 ( 50.67%) 0.7119* C 15 s( 34.67%)p 1.88( 65.29%)d 0.00( 0.04%) -0.0002 0.5888 -0.0032 0.0007 0.7083 0.0120 0.3886 -0.0052 0.0000 0.0000 0.0150 0.0000 0.0000 0.0077 -0.0110 ( 49.33%) 0.7023* C 20 s( 34.39%)p 1.91( 65.57%)d 0.00( 0.04%) -0.0000 0.5864 -0.0037 0.0023 -0.6936 0.0002 -0.4175 -0.0198 0.0000 0.0000 0.0151 0.0000 0.0000 0.0092 -0.0109 22. (0.82243) BD ( 2) C 15 - C 20 ( 42.49%) 0.6518* C 15 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 0.0091 0.0000 0.0129 0.0173 0.0000 0.0000 ( 57.51%) 0.7584* C 20 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 0.9999 -0.0029 0.0000 -0.0165 0.0018 0.0000 0.0000 23. (0.99119) BD ( 1) C 16 - C 17 ( 50.39%) 0.7099* C 16 s( 34.91%)p 1.86( 65.06%)d 0.00( 0.03%) -0.0001 0.5908 -0.0075 0.0001 -0.0180 -0.0318 0.8056 0.0139 0.0000 0.0000 0.0026 0.0000 0.0000 -0.0159 -0.0091 ( 49.61%) 0.7043* C 17 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) -0.0000 0.5905 -0.0068 0.0008 -0.0154 -0.0317 -0.8059 -0.0151 0.0000 0.0000 -0.0020 0.0000 0.0000 -0.0162 -0.0115 24. (0.89317) BD ( 2) C 16 - C 17 ( 56.34%) 0.7506* C 16 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 0.9997 -0.0147 0.0000 0.0075 0.0171 0.0000 0.0000 ( 43.66%) 0.6608* 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 0.9996 -0.0175 0.0000 0.0056 -0.0225 0.0000 0.0000 25. (0.99170) BD ( 1) C 16 - H 25 ( 62.16%) 0.7884* C 16 s( 30.26%)p 2.30( 69.69%)d 0.00( 0.05%) 0.0004 -0.5499 -0.0123 0.0008 0.7218 -0.0055 0.4193 -0.0107 0.0000 0.0000 -0.0177 0.0000 0.0000 -0.0093 0.0112 ( 37.84%) 0.6152* H 25 s(100.00%) -1.0000 -0.0025 26. (0.99194) BD ( 1) C 17 - C 18 ( 49.74%) 0.7052* C 17 s( 34.68%)p 1.88( 65.28%)d 0.00( 0.04%) -0.0000 0.5888 -0.0083 0.0001 0.6908 -0.0006 0.4176 0.0359 0.0000 0.0000 0.0139 0.0000 0.0000 0.0095 -0.0117 ( 50.26%) 0.7090* C 18 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) -0.0000 0.5905 -0.0059 0.0010 -0.7064 -0.0302 -0.3882 0.0179 0.0000 0.0000 0.0155 0.0000 0.0000 0.0071 -0.0093 27. (0.99242) BD ( 1) C 17 - H 24 ( 61.92%) 0.7869* C 17 s( 30.41%)p 2.29( 69.53%)d 0.00( 0.06%) 0.0003 -0.5513 -0.0113 0.0010 0.7218 -0.0102 -0.4174 0.0065 0.0000 0.0000 0.0179 0.0000 0.0000 -0.0099 0.0129 ( 38.08%) 0.6171* H 24 s(100.00%) -1.0000 -0.0010 28. (0.99186) BD ( 1) C 18 - C 19 ( 50.27%) 0.7090* C 18 s( 34.90%)p 1.86( 65.06%)d 0.00( 0.04%) -0.0001 0.5908 -0.0055 0.0011 0.7062 0.0298 -0.3882 0.0180 0.0000 0.0000 -0.0155 0.0000 0.0000 0.0070 -0.0091 ( 49.73%) 0.7052* C 19 s( 34.72%)p 1.88( 65.24%)d 0.00( 0.04%) -0.0000 0.5891 -0.0082 0.0001 -0.6906 0.0015 0.4174 0.0354 0.0000 0.0000 -0.0137 0.0000 0.0000 0.0095 -0.0119 29. (0.86803) BD ( 2) C 18 - C 19 ( 63.70%) 0.7981* C 18 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0211 0.0000 0.0068 -0.0127 0.0000 0.0000 ( 36.30%) 0.6025* C 19 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0049 0.0000 -0.0249 0.0077 0.0000 0.0000 30. (0.99229) BD ( 1) C 18 - H 23 ( 62.27%) 0.7891* C 18 s( 30.20%)p 2.31( 69.75%)d 0.00( 0.05%) -0.0003 0.5494 0.0132 -0.0005 -0.0001 0.0001 0.8351 -0.0110 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0201 -0.0103 ( 37.73%) 0.6142* H 23 s(100.00%) 1.0000 0.0028 31. (0.99086) BD ( 1) C 19 - C 20 ( 49.38%) 0.7027* C 19 s( 34.80%)p 1.87( 65.16%)d 0.00( 0.04%) 0.0000 -0.5899 0.0081 -0.0005 -0.0152 -0.0314 0.8063 0.0149 0.0000 0.0000 -0.0018 0.0000 0.0000 0.0162 0.0119 ( 50.62%) 0.7115* C 20 s( 35.22%)p 1.84( 64.75%)d 0.00( 0.03%) 0.0001 -0.5934 0.0073 -0.0005 -0.0175 -0.0306 -0.8038 -0.0143 0.0000 0.0000 0.0025 0.0000 0.0000 0.0157 0.0088 32. (0.99245) BD ( 1) C 19 - H 22 ( 61.87%) 0.7866* C 19 s( 30.44%)p 2.28( 69.51%)d 0.00( 0.06%) -0.0003 0.5516 0.0114 -0.0010 0.7219 -0.0110 0.4168 -0.0065 0.0000 0.0000 0.0179 0.0000 0.0000 0.0101 -0.0132 ( 38.13%) 0.6175* H 22 s(100.00%) 1.0000 0.0008 33. (0.99015) BD ( 1) C 20 - H 21 ( 61.85%) 0.7864* C 20 s( 30.35%)p 2.29( 69.60%)d 0.00( 0.05%) -0.0003 0.5507 0.0120 -0.0013 0.7193 -0.0014 -0.4224 0.0165 0.0000 0.0000 -0.0177 0.0000 0.0000 0.0091 -0.0108 ( 38.15%) 0.6177* H 21 s(100.00%) 1.0000 0.0023 34. (0.99947) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0003 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 35. (0.99947) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0003 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 36. (0.99953) CR ( 1) C 3 s(100.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0001 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 37. (0.99954) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 38. (0.99959) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 39. (0.99958) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 40. (0.99959) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 41. (0.99954) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 42. (0.99953) CR ( 1) C 15 s(100.00%) 1.0000 0.0002 -0.0000 0.0000 0.0001 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 43. (0.99954) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 44. (0.99959) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 45. (0.99958) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 46. (0.99959) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 47. (0.99954) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 48. (0.71152) LP ( 1) C 1 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 0.9996 -0.0269 0.0000 0.0110 0.0013 0.0000 0.0000 49. (0.71152) 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 0.9996 -0.0269 0.0000 -0.0110 -0.0013 0.0000 0.0000 50. (0.00327) RY*( 1) C 1 s( 0.00%)p 1.00( 86.38%)d 0.16( 13.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0222 0.9292 0.0000 0.2898 -0.2285 0.0000 0.0000 51. (0.00220) RY*( 2) C 1 s( 0.30%)p99.99( 93.85%)d19.63( 5.85%) 0.0000 -0.0016 0.0498 0.0224 -0.0027 0.9340 0.0234 0.2560 0.0000 0.0000 0.1997 0.0000 0.0000 0.1363 -0.0084 52. (0.00151) RY*( 3) C 1 s( 5.30%)p17.10( 90.69%)d 0.75( 4.00%) -0.0000 0.0085 0.2301 0.0045 0.0352 -0.2988 -0.0040 0.9035 0.0000 0.0000 0.0502 0.0000 0.0000 0.1937 0.0001 53. (0.00026) RY*( 4) C 1 s( 0.00%)p 1.00( 10.90%)d 8.18( 89.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.3299 0.0000 -0.3762 0.8657 0.0000 0.0000 54. (0.00015) RY*( 5) C 1 s( 87.95%)p 0.06( 5.28%)d 0.08( 6.78%) -0.0000 -0.0036 0.9377 0.0111 0.0247 -0.0149 -0.0099 -0.2276 0.0000 0.0000 0.2213 0.0000 0.0000 -0.1370 -0.0060 55. (0.00004) RY*( 6) C 1 s( 43.70%)p 0.03( 1.35%)d 1.26( 54.95%) 56. (0.00004) RY*( 7) C 1 s( 0.43%)p17.09( 7.33%)d99.99( 92.25%) 57. (0.00001) RY*( 8) C 1 s( 57.09%)p 0.03( 1.51%)d 0.73( 41.40%) 58. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 2.73%)d35.63( 97.27%) 59. (0.00001) RY*(10) C 1 s( 5.19%)p 0.03( 0.15%)d18.23( 94.66%) 60. (0.00327) RY*( 1) C 2 s( 0.00%)p 1.00( 86.38%)d 0.16( 13.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0222 0.9292 0.0000 -0.2898 0.2285 0.0000 0.0000 61. (0.00220) RY*( 2) C 2 s( 0.30%)p99.99( 93.85%)d19.63( 5.85%) 0.0000 -0.0016 0.0498 0.0224 0.0027 -0.9340 -0.0234 -0.2560 -0.0000 -0.0000 0.1997 -0.0000 -0.0000 0.1363 -0.0084 62. (0.00151) RY*( 3) C 2 s( 5.30%)p17.10( 90.69%)d 0.75( 4.00%) -0.0000 0.0085 0.2301 0.0045 -0.0352 0.2988 0.0040 -0.9035 -0.0000 -0.0000 0.0502 -0.0000 -0.0000 0.1937 0.0001 63. (0.00026) RY*( 4) C 2 s( 0.00%)p 1.00( 10.90%)d 8.18( 89.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.3299 0.0000 -0.3762 0.8657 0.0000 0.0000 64. (0.00015) RY*( 5) C 2 s( 87.95%)p 0.06( 5.28%)d 0.08( 6.78%) -0.0000 -0.0036 0.9377 0.0111 -0.0247 0.0149 0.0099 0.2276 0.0000 0.0000 0.2213 0.0000 0.0000 -0.1370 -0.0060 65. (0.00004) RY*( 6) C 2 s( 43.70%)p 0.03( 1.35%)d 1.26( 54.95%) 66. (0.00004) RY*( 7) C 2 s( 0.43%)p17.09( 7.33%)d99.99( 92.25%) 67. (0.00001) RY*( 8) C 2 s( 57.09%)p 0.03( 1.51%)d 0.73( 41.40%) 68. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 2.73%)d35.63( 97.27%) 69. (0.00001) RY*(10) C 2 s( 5.19%)p 0.03( 0.15%)d18.23( 94.66%) 70. (0.00332) RY*( 1) C 3 s( 0.34%)p99.99( 96.85%)d 8.17( 2.81%) -0.0000 -0.0059 0.0580 0.0058 -0.0129 0.9452 -0.0138 -0.2733 0.0000 0.0000 0.1618 0.0000 0.0000 -0.0421 0.0106 71. (0.00263) RY*( 2) C 3 s( 1.64%)p56.57( 92.70%)d 3.46( 5.66%) -0.0000 -0.0030 0.1272 0.0143 -0.0072 0.2655 0.0168 0.9253 0.0000 0.0000 0.0266 0.0000 0.0000 0.2354 0.0232 72. (0.00120) RY*( 3) C 3 s( 0.00%)p 1.00( 56.94%)d 0.76( 43.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0143 0.7545 0.0000 0.0048 -0.6562 0.0000 0.0000 73. (0.00038) RY*( 4) C 3 s( 0.00%)p 1.00( 6.75%)d13.82( 93.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0137 -0.2594 0.0000 0.9207 -0.2913 0.0000 0.0000 74. (0.00028) RY*( 5) C 3 s( 0.00%)p 1.00( 36.35%)d 1.75( 63.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0019 0.6029 0.0000 0.3900 0.6960 0.0000 0.0000 75. (0.00020) RY*( 6) C 3 s( 94.96%)p 0.03( 2.66%)d 0.03( 2.38%) 0.0000 0.0019 0.9745 0.0023 0.0060 -0.1165 -0.0090 -0.1135 0.0000 0.0000 0.1440 0.0000 0.0000 0.0311 0.0460 76. (0.00006) RY*( 7) C 3 s( 4.44%)p 0.48( 2.12%)d21.05( 93.44%) 77. (0.00002) RY*( 8) C 3 s( 65.36%)p 0.00( 0.17%)d 0.53( 34.46%) 78. (0.00003) RY*( 9) C 3 s( 0.21%)p26.55( 5.57%)d99.99( 94.22%) 79. (0.00000) RY*(10) C 3 s( 33.07%)p 0.00( 0.01%)d 2.02( 66.91%) 80. (0.00229) RY*( 1) C 4 s( 0.18%)p99.99( 92.59%)d40.91( 7.23%) -0.0000 -0.0130 0.0393 0.0076 0.0214 0.8214 0.0160 0.5005 0.0000 0.0000 -0.2329 0.0000 0.0000 -0.1323 0.0234 81. (0.00111) RY*( 2) C 4 s( 0.04%)p99.99( 97.15%)d65.47( 2.81%) -0.0000 -0.0087 0.0159 0.0100 -0.0165 0.5166 0.0245 -0.8389 -0.0000 -0.0000 -0.0622 -0.0000 -0.0000 0.1540 0.0213 82. (0.00075) RY*( 3) C 4 s( 0.00%)p 1.00( 58.65%)d 0.71( 41.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 0.7658 0.0000 -0.4200 0.4870 0.0000 0.0000 83. (0.00019) RY*( 4) C 4 s( 0.00%)p 1.00( 36.73%)d 1.72( 63.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0065 -0.6060 0.0000 -0.2182 0.7649 0.0000 0.0000 84. (0.00009) RY*( 5) C 4 s( 95.10%)p 0.00( 0.14%)d 0.05( 4.76%) 85. (0.00004) RY*( 6) C 4 s( 0.77%)p 3.35( 2.57%)d99.99( 96.66%) 86. (0.00001) RY*( 7) C 4 s( 0.00%)p 1.00( 4.65%)d20.50( 95.35%) 87. (0.00002) RY*( 8) C 4 s( 99.15%)p 0.00( 0.06%)d 0.01( 0.79%) 88. (0.00001) RY*( 9) C 4 s( 4.23%)p 1.74( 7.38%)d20.89( 88.39%) 89. (0.00001) RY*(10) C 4 s( 0.57%)p 0.35( 0.20%)d99.99( 99.24%) 90. (0.00237) RY*( 1) C 5 s( 0.36%)p99.99( 92.78%)d18.78( 6.85%) -0.0000 -0.0138 0.0576 0.0118 0.0244 0.8427 -0.0160 -0.4656 0.0000 0.0000 0.2247 0.0000 0.0000 -0.1320 0.0246 91. (0.00137) RY*( 2) C 5 s( 0.03%)p99.99( 98.54%)d41.43( 1.43%) -0.0000 -0.0008 0.0185 -0.0002 0.0209 -0.4842 0.0333 -0.8657 -0.0000 -0.0000 -0.0473 -0.0000 -0.0000 -0.1096 0.0030 92. (0.00103) RY*( 3) C 5 s( 0.00%)p 1.00( 43.99%)d 1.27( 56.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0135 0.6631 0.0000 -0.4571 -0.5926 0.0000 0.0000 93. (0.00021) RY*( 4) C 5 s( 0.00%)p 1.00( 51.62%)d 0.94( 48.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 0.7184 0.0000 0.1662 0.6754 0.0000 0.0000 94. (0.00010) RY*( 5) C 5 s( 96.05%)p 0.00( 0.06%)d 0.04( 3.90%) 0.0000 0.0034 0.9743 0.1060 -0.0169 -0.0039 0.0090 0.0141 0.0000 0.0000 -0.1376 0.0000 0.0000 0.1311 0.0532 95. (0.00004) RY*( 6) C 5 s( 0.15%)p10.01( 1.46%)d99.99( 98.40%) 96. (0.00001) RY*( 7) C 5 s( 0.00%)p 1.00( 4.46%)d21.44( 95.54%) 97. (0.00001) RY*( 8) C 5 s( 99.97%)p 0.00( 0.01%)d 0.00( 0.02%) 98. (0.00001) RY*( 9) C 5 s( 3.13%)p 2.30( 7.20%)d28.69( 89.68%) 99. (0.00001) RY*(10) C 5 s( 0.36%)p 0.14( 0.05%)d99.99( 99.59%) 100. (0.00222) RY*( 1) C 6 s( 0.34%)p99.99( 91.99%)d22.27( 7.67%) -0.0000 -0.0134 0.0562 0.0101 -0.0001 0.0038 -0.0275 -0.9587 -0.0000 -0.0000 0.0002 -0.0000 -0.0000 0.2758 0.0252 101. (0.00118) RY*( 2) C 6 s( 0.00%)p 1.00( 98.19%)d 0.02( 1.81%) -0.0000 0.0001 0.0010 -0.0001 0.0391 -0.9901 0.0001 -0.0038 -0.0000 -0.0000 0.1347 -0.0000 -0.0000 0.0001 0.0012 102. (0.00102) RY*( 3) C 6 s( 0.00%)p 1.00( 92.66%)d 0.08( 7.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0138 0.9625 0.0000 0.1329 0.2362 0.0000 0.0000 103. (0.00024) RY*( 4) C 6 s( 0.00%)p 1.00( 1.61%)d61.25( 98.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0076 -0.1265 0.0000 0.9911 -0.0416 0.0000 0.0000 104. (0.00009) RY*( 5) C 6 s( 94.01%)p 0.00( 0.04%)d 0.06( 5.95%) 105. (0.00005) RY*( 6) C 6 s( 0.03%)p56.96( 1.86%)d99.99( 98.11%) 106. (0.00002) RY*( 7) C 6 s( 52.99%)p 0.00( 0.06%)d 0.89( 46.95%) 107. (0.00000) RY*( 8) C 6 s( 0.00%)p 1.00( 5.76%)d16.37( 94.24%) 108. (0.00001) RY*( 9) C 6 s( 5.21%)p 1.53( 7.96%)d16.68( 86.84%) 109. (0.00000) RY*(10) C 6 s( 47.45%)p 0.00( 0.01%)d 1.11( 52.54%) 110. (0.00245) RY*( 1) C 7 s( 0.46%)p99.99( 92.87%)d14.41( 6.66%) -0.0000 -0.0136 0.0655 0.0121 -0.0248 -0.8491 -0.0162 -0.4548 -0.0000 -0.0000 -0.2234 -0.0000 -0.0000 -0.1271 0.0244 111. (0.00140) RY*( 2) C 7 s( 0.14%)p99.99( 98.48%)d 9.92( 1.38%) -0.0000 -0.0009 0.0373 0.0017 -0.0201 0.4735 0.0329 -0.8713 -0.0000 -0.0000 0.0469 -0.0000 -0.0000 -0.1076 0.0051 112. (0.00063) RY*( 3) C 7 s( 0.00%)p 1.00( 4.89%)d19.47( 95.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2201 0.0000 -0.5076 0.8328 0.0000 0.0000 113. (0.00016) RY*( 4) C 7 s( 0.00%)p 1.00( 85.38%)d 0.17( 14.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 0.9240 0.0000 0.1651 0.3449 0.0000 0.0000 114. (0.00012) RY*( 5) C 7 s( 95.55%)p 0.00( 0.14%)d 0.05( 4.31%) -0.0000 0.0039 0.9745 0.0764 0.0162 0.0109 0.0112 0.0294 0.0000 0.0000 0.0833 0.0000 0.0000 0.1869 0.0359 115. (0.00004) RY*( 6) C 7 s( 1.24%)p 1.20( 1.48%)d78.74( 97.29%) 116. (0.00001) RY*( 7) C 7 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.01%) 117. (0.00000) RY*( 8) C 7 s( 0.00%)p 1.00( 9.80%)d 9.21( 90.20%) 118. (0.00001) RY*( 9) C 7 s( 2.46%)p 2.87( 7.07%)d36.73( 90.47%) 119. (0.00001) RY*(10) C 7 s( 0.21%)p 0.23( 0.05%)d99.99( 99.74%) 120. (0.00205) RY*( 1) C 8 s( 0.12%)p99.99( 92.18%)d63.80( 7.70%) -0.0000 -0.0113 0.0318 0.0082 -0.0170 -0.8588 0.0182 0.4286 -0.0000 -0.0000 0.2468 -0.0000 -0.0000 -0.1239 0.0259 121. (0.00127) RY*( 2) C 8 s( 0.00%)p 1.00( 92.27%)d 0.08( 7.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0147 0.9604 0.0000 0.2494 0.1230 0.0000 0.0000 122. (0.00113) RY*( 3) C 8 s( 0.29%)p99.99( 97.30%)d 8.19( 2.40%) -0.0000 -0.0128 0.0508 0.0136 0.0219 -0.4430 0.0190 -0.8809 -0.0000 -0.0000 0.0515 -0.0000 -0.0000 0.1449 0.0194 123. (0.00021) RY*( 4) C 8 s( 0.00%)p 1.00( 4.81%)d19.77( 95.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 -0.2193 0.0000 0.4070 0.8867 0.0000 0.0000 124. (0.00012) RY*( 5) C 8 s( 97.03%)p 0.01( 0.49%)d 0.03( 2.48%) 0.0000 0.0015 0.9738 0.1480 0.0105 0.0306 -0.0130 0.0606 0.0000 0.0000 -0.0723 0.0000 0.0000 0.1237 0.0657 125. (0.00004) RY*( 6) C 8 s( 2.58%)p 0.93( 2.39%)d36.89( 95.04%) 126. (0.00002) RY*( 7) C 8 s( 1.23%)p 5.91( 7.28%)d74.29( 91.49%) 127. (0.00002) RY*( 8) C 8 s( 98.35%)p 0.00( 0.07%)d 0.02( 1.58%) 128. (0.00001) RY*( 9) C 8 s( 0.00%)p 1.00( 2.95%)d32.95( 97.05%) 129. (0.00001) RY*(10) C 8 s( 0.44%)p 0.82( 0.36%)d99.99( 99.19%) 130. (0.00043) RY*( 1) H 9 s(100.00%) -0.0023 1.0000 131. (0.00039) RY*( 1) H 10 s(100.00%) -0.0008 1.0000 132. (0.00038) RY*( 1) H 11 s(100.00%) -0.0028 1.0000 133. (0.00039) RY*( 1) H 12 s(100.00%) -0.0010 1.0000 134. (0.00045) RY*( 1) H 13 s(100.00%) -0.0025 1.0000 135. (0.00052) RY*( 1) H 14 s(100.00%) -0.0037 1.0000 136. (0.00332) RY*( 1) C 15 s( 0.34%)p99.99( 96.85%)d 8.17( 2.81%) -0.0000 -0.0059 0.0580 0.0058 0.0129 -0.9452 0.0138 0.2733 -0.0000 -0.0000 0.1618 -0.0000 -0.0000 -0.0421 0.0106 137. (0.00263) RY*( 2) C 15 s( 1.64%)p56.57( 92.70%)d 3.46( 5.66%) -0.0000 -0.0030 0.1272 0.0143 0.0072 -0.2655 -0.0168 -0.9253 -0.0000 -0.0000 0.0266 -0.0000 -0.0000 0.2354 0.0232 138. (0.00135) RY*( 3) C 15 s( 0.00%)p 1.00( 52.91%)d 0.89( 47.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0209 0.7271 0.0000 0.2590 0.6355 0.0000 0.0000 139. (0.00035) RY*( 4) C 15 s( 0.00%)p 1.00( 1.23%)d80.49( 98.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0068 -0.1106 0.0000 0.9581 -0.2642 0.0000 0.0000 140. (0.00029) RY*( 5) C 15 s( 0.00%)p 1.00( 45.91%)d 1.18( 54.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0080 -0.6776 0.0000 0.1217 0.7253 0.0000 0.0000 141. (0.00020) RY*( 6) C 15 s( 94.96%)p 0.03( 2.66%)d 0.03( 2.38%) 0.0000 0.0019 0.9745 0.0023 -0.0060 0.1165 0.0090 0.1135 0.0000 0.0000 0.1440 0.0000 0.0000 0.0311 0.0460 142. (0.00006) RY*( 7) C 15 s( 4.44%)p 0.48( 2.12%)d21.05( 93.44%) 143. (0.00002) RY*( 8) C 15 s( 65.36%)p 0.00( 0.17%)d 0.53( 34.46%) 144. (0.00003) RY*( 9) C 15 s( 0.21%)p26.55( 5.57%)d99.99( 94.22%) 145. (0.00000) RY*(10) C 15 s( 33.07%)p 0.00( 0.01%)d 2.02( 66.91%) 146. (0.00229) RY*( 1) C 16 s( 0.18%)p99.99( 92.59%)d40.91( 7.23%) 0.0000 -0.0130 0.0393 0.0076 -0.0214 -0.8214 -0.0160 -0.5005 -0.0000 -0.0000 -0.2329 -0.0000 -0.0000 -0.1323 0.0234 147. (0.00111) RY*( 2) C 16 s( 0.04%)p99.99( 97.15%)d65.47( 2.81%) -0.0000 -0.0087 0.0159 0.0100 0.0165 -0.5166 -0.0245 0.8389 0.0000 0.0000 -0.0622 0.0000 0.0000 0.1540 0.0213 148. (0.00060) RY*( 3) C 16 s( 0.00%)p 1.00( 62.50%)d 0.60( 37.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0164 0.7904 0.0000 0.4094 -0.4555 0.0000 0.0000 149. (0.00021) RY*( 4) C 16 s( 0.00%)p 1.00( 32.98%)d 2.03( 67.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 0.5743 0.0000 -0.2367 0.7837 0.0000 0.0000 150. (0.00009) RY*( 5) C 16 s( 95.10%)p 0.00( 0.14%)d 0.05( 4.76%) 151. (0.00004) RY*( 6) C 16 s( 0.77%)p 3.35( 2.57%)d99.99( 96.66%) 152. (0.00001) RY*( 7) C 16 s( 0.00%)p 1.00( 4.56%)d20.94( 95.44%) 153. (0.00002) RY*( 8) C 16 s( 99.15%)p 0.00( 0.06%)d 0.01( 0.79%) 154. (0.00001) RY*( 9) C 16 s( 4.23%)p 1.74( 7.38%)d20.89( 88.39%) 155. (0.00001) RY*(10) C 16 s( 0.57%)p 0.35( 0.20%)d99.99( 99.24%) 156. (0.00237) RY*( 1) C 17 s( 0.36%)p99.99( 92.78%)d18.78( 6.85%) -0.0000 -0.0138 0.0576 0.0118 -0.0244 -0.8427 0.0160 0.4656 -0.0000 -0.0000 0.2247 -0.0000 -0.0000 -0.1320 0.0246 157. (0.00137) RY*( 2) C 17 s( 0.03%)p99.99( 98.54%)d41.43( 1.43%) -0.0000 -0.0008 0.0185 -0.0002 -0.0209 0.4842 -0.0333 0.8657 0.0000 0.0000 -0.0473 0.0000 0.0000 -0.1096 0.0030 158. (0.00077) RY*( 3) C 17 s( 0.00%)p 1.00( 44.70%)d 1.24( 55.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0224 0.6682 0.0000 0.4523 0.5903 0.0000 0.0000 159. (0.00023) RY*( 4) C 17 s( 0.00%)p 1.00( 50.99%)d 0.96( 49.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0019 -0.7141 0.0000 0.1679 0.6796 0.0000 0.0000 160. (0.00010) RY*( 5) C 17 s( 96.05%)p 0.00( 0.06%)d 0.04( 3.90%) 0.0000 0.0034 0.9743 0.1060 0.0169 0.0039 -0.0090 -0.0141 0.0000 0.0000 -0.1376 0.0000 0.0000 0.1311 0.0532 161. (0.00004) RY*( 6) C 17 s( 0.15%)p10.01( 1.46%)d99.99( 98.40%) 162. (0.00001) RY*( 7) C 17 s( 0.00%)p 1.00( 4.36%)d21.92( 95.64%) 163. (0.00001) RY*( 8) C 17 s( 99.97%)p 0.00( 0.01%)d 0.00( 0.02%) 164. (0.00001) RY*( 9) C 17 s( 3.13%)p 2.30( 7.20%)d28.69( 89.68%) 165. (0.00001) RY*(10) C 17 s( 0.36%)p 0.14( 0.05%)d99.99( 99.59%) 166. (0.00222) RY*( 1) C 18 s( 0.34%)p99.99( 91.99%)d22.27( 7.67%) -0.0000 -0.0134 0.0562 0.0101 0.0001 -0.0038 0.0275 0.9587 0.0000 0.0000 0.0002 0.0000 0.0000 0.2758 0.0252 167. (0.00118) RY*( 2) C 18 s( 0.00%)p 1.00( 98.19%)d 0.02( 1.81%) -0.0000 0.0001 0.0010 -0.0001 -0.0391 0.9901 -0.0001 0.0038 0.0000 0.0000 0.1347 0.0000 0.0000 0.0001 0.0012 168. (0.00098) RY*( 3) C 18 s( 0.00%)p 1.00( 94.07%)d 0.06( 5.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0178 0.9698 0.0000 -0.0477 -0.2387 0.0000 0.0000 169. (0.00025) RY*( 4) C 18 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0062 0.0436 0.0000 0.9988 -0.0230 0.0000 0.0000 170. (0.00009) RY*( 5) C 18 s( 94.01%)p 0.00( 0.04%)d 0.06( 5.95%) 171. (0.00005) RY*( 6) C 18 s( 0.03%)p56.96( 1.86%)d99.99( 98.11%) 172. (0.00002) RY*( 7) C 18 s( 52.99%)p 0.00( 0.06%)d 0.89( 46.95%) 173. (0.00000) RY*( 8) C 18 s( 0.00%)p 1.00( 5.75%)d16.38( 94.25%) 174. (0.00001) RY*( 9) C 18 s( 5.20%)p 1.53( 7.96%)d16.70( 86.84%) 175. (0.00000) RY*(10) C 18 s( 47.46%)p 0.00( 0.01%)d 1.11( 52.53%) 176. (0.00245) RY*( 1) C 19 s( 0.46%)p99.99( 92.87%)d14.41( 6.66%) -0.0000 -0.0136 0.0655 0.0121 0.0248 0.8491 0.0162 0.4548 0.0000 0.0000 -0.2234 0.0000 0.0000 -0.1271 0.0244 177. (0.00140) RY*( 2) C 19 s( 0.14%)p99.99( 98.48%)d 9.92( 1.38%) -0.0000 -0.0009 0.0373 0.0017 0.0201 -0.4735 -0.0329 0.8713 0.0000 0.0000 0.0469 0.0000 0.0000 -0.1076 0.0051 178. (0.00072) RY*( 3) C 19 s( 0.00%)p 1.00( 8.52%)d10.74( 91.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0177 0.2913 0.0000 -0.5197 0.8030 0.0000 0.0000 179. (0.00015) RY*( 4) C 19 s( 0.00%)p 1.00( 81.61%)d 0.23( 18.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0044 -0.9034 0.0000 0.1268 0.4097 0.0000 0.0000 180. (0.00012) RY*( 5) C 19 s( 95.55%)p 0.00( 0.14%)d 0.05( 4.31%) 0.0000 0.0039 0.9745 0.0764 -0.0162 -0.0109 -0.0112 -0.0294 0.0000 0.0000 0.0833 0.0000 0.0000 0.1869 0.0359 181. (0.00004) RY*( 6) C 19 s( 1.24%)p 1.20( 1.48%)d78.74( 97.29%) 182. (0.00001) RY*( 7) C 19 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.01%) 183. (0.00000) RY*( 8) C 19 s( 0.00%)p 1.00( 9.95%)d 9.05( 90.05%) 184. (0.00001) RY*( 9) C 19 s( 2.46%)p 2.87( 7.07%)d36.73( 90.47%) 185. (0.00001) RY*(10) C 19 s( 0.21%)p 0.23( 0.05%)d99.99( 99.74%) 186. (0.00205) RY*( 1) C 20 s( 0.12%)p99.99( 92.18%)d63.80( 7.70%) -0.0000 -0.0113 0.0318 0.0082 0.0170 0.8588 -0.0182 -0.4286 0.0000 0.0000 0.2468 0.0000 0.0000 -0.1239 0.0259 187. (0.00148) RY*( 2) C 20 s( 0.00%)p 1.00( 89.23%)d 0.12( 10.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.9446 0.0000 -0.2758 -0.1779 0.0000 0.0000 188. (0.00113) RY*( 3) C 20 s( 0.29%)p99.99( 97.30%)d 8.19( 2.40%) -0.0000 -0.0128 0.0508 0.0136 -0.0219 0.4430 -0.0190 0.8809 0.0000 0.0000 0.0515 0.0000 0.0000 0.1449 0.0194 189. (0.00021) RY*( 4) C 20 s( 0.00%)p 1.00( 7.83%)d11.78( 92.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0058 0.2797 0.0000 0.3928 0.8760 0.0000 0.0000 190. (0.00012) RY*( 5) C 20 s( 97.03%)p 0.01( 0.49%)d 0.03( 2.48%) 0.0000 0.0015 0.9738 0.1480 -0.0105 -0.0306 0.0130 -0.0606 0.0000 0.0000 -0.0723 0.0000 0.0000 0.1237 0.0657 191. (0.00004) RY*( 6) C 20 s( 2.58%)p 0.93( 2.39%)d36.89( 95.04%) 192. (0.00002) RY*( 7) C 20 s( 1.23%)p 5.91( 7.28%)d74.29( 91.49%) 193. (0.00002) RY*( 8) C 20 s( 98.35%)p 0.00( 0.07%)d 0.02( 1.58%) 194. (0.00001) RY*( 9) C 20 s( 0.00%)p 1.00( 2.97%)d32.62( 97.03%) 195. (0.00001) RY*(10) C 20 s( 0.44%)p 0.82( 0.36%)d99.99( 99.19%) 196. (0.00043) RY*( 1) H 21 s(100.00%) -0.0023 1.0000 197. (0.00039) RY*( 1) H 22 s(100.00%) -0.0008 1.0000 198. (0.00038) RY*( 1) H 23 s(100.00%) -0.0028 1.0000 199. (0.00039) RY*( 1) H 24 s(100.00%) -0.0010 1.0000 200. (0.00045) RY*( 1) H 25 s(100.00%) -0.0025 1.0000 201. (0.00052) RY*( 1) H 26 s(100.00%) -0.0037 1.0000 202. (0.00426) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 38.12%)p 1.62( 61.83%)d 0.00( 0.04%) 0.0001 0.6171 -0.0196 0.0010 0.6809 0.0222 -0.3921 -0.0229 0.0000 0.0000 -0.0168 0.0000 0.0000 0.0097 -0.0083 ( 50.00%) -0.7071* C 2 s( 38.12%)p 1.62( 61.83%)d 0.00( 0.04%) 0.0001 0.6171 -0.0196 0.0010 -0.6809 -0.0222 0.3921 0.0229 0.0000 0.0000 -0.0168 0.0000 0.0000 0.0097 -0.0083 203. (0.01250) BD*( 1) C 1 - C 15 ( 50.64%) 0.7116* C 1 s( 31.29%)p 2.19( 68.68%)d 0.00( 0.02%) 0.0000 0.5594 0.0072 0.0014 -0.0293 -0.0177 0.8280 -0.0054 0.0000 0.0000 0.0036 0.0000 0.0000 -0.0138 -0.0063 ( 49.36%) -0.7026* C 15 s( 30.43%)p 2.29( 69.55%)d 0.00( 0.03%) -0.0000 0.5516 0.0071 -0.0006 -0.0008 -0.0106 -0.8338 0.0137 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0139 -0.0084 204. (0.00887) BD*( 1) C 1 - H 26 ( 38.17%) 0.6178* C 1 s( 30.63%)p 2.26( 69.32%)d 0.00( 0.05%) -0.0004 0.5532 0.0173 -0.0003 -0.7303 -0.0010 -0.3996 0.0143 -0.0000 -0.0000 0.0181 -0.0000 -0.0000 0.0071 -0.0094 ( 61.83%) -0.7863* H 26 s(100.00%) 1.0000 0.0037 205. (0.01250) BD*( 1) C 2 - C 3 ( 50.64%) 0.7116* C 2 s( 31.29%)p 2.19( 68.68%)d 0.00( 0.02%) 0.0000 0.5594 0.0072 0.0014 0.0293 0.0177 -0.8280 0.0054 0.0000 0.0000 0.0036 0.0000 0.0000 -0.0138 -0.0063 ( 49.36%) -0.7026* C 3 s( 30.43%)p 2.29( 69.55%)d 0.00( 0.03%) -0.0000 0.5516 0.0071 -0.0006 0.0008 0.0106 0.8338 -0.0137 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0139 -0.0084 206. (0.00887) BD*( 1) C 2 - H 14 ( 38.17%) 0.6178* C 2 s( 30.63%)p 2.26( 69.32%)d 0.00( 0.05%) 0.0004 -0.5532 -0.0173 0.0003 -0.7303 -0.0010 -0.3996 0.0143 -0.0000 -0.0000 -0.0181 -0.0000 -0.0000 -0.0071 0.0094 ( 61.83%) -0.7863* H 14 s(100.00%) -1.0000 -0.0037 207. (0.00861) BD*( 1) C 3 - C 4 ( 49.09%) 0.7007* C 3 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) 0.0001 -0.5905 0.0038 -0.0004 -0.7053 -0.0137 0.3913 -0.0099 -0.0000 -0.0000 0.0152 -0.0000 -0.0000 -0.0074 0.0105 ( 50.91%) -0.7135* C 4 s( 34.79%)p 1.87( 65.16%)d 0.00( 0.04%) 0.0000 -0.5898 0.0048 -0.0019 0.6910 -0.0025 -0.4167 -0.0237 -0.0000 -0.0000 0.0151 -0.0000 -0.0000 -0.0097 0.0110 208. (0.29102) BD*( 2) C 3 - C 4 ( 53.34%) 0.7303* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0061 0.0000 0.0120 -0.0147 0.0000 0.0000 ( 46.66%) -0.6831* 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 -0.0054 0.0000 -0.0178 -0.0010 0.0000 0.0000 209. (0.00952) BD*( 1) C 3 - C 8 ( 49.33%) 0.7023* C 3 s( 34.67%)p 1.88( 65.29%)d 0.00( 0.04%) 0.0002 -0.5888 0.0032 -0.0007 0.7083 0.0120 0.3886 -0.0052 -0.0000 -0.0000 -0.0150 -0.0000 -0.0000 -0.0077 0.0110 ( 50.67%) -0.7119* C 8 s( 34.39%)p 1.91( 65.57%)d 0.00( 0.04%) 0.0000 -0.5864 0.0037 -0.0023 -0.6936 0.0002 -0.4175 -0.0198 -0.0000 -0.0000 -0.0151 -0.0000 -0.0000 -0.0092 0.0109 210. (0.00623) BD*( 1) C 4 - C 5 ( 49.61%) 0.7043* C 4 s( 34.91%)p 1.86( 65.06%)d 0.00( 0.03%) -0.0001 0.5908 -0.0075 0.0001 0.0180 0.0318 -0.8056 -0.0139 -0.0000 -0.0000 0.0026 -0.0000 -0.0000 -0.0159 -0.0091 ( 50.39%) -0.7099* C 5 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) -0.0000 0.5905 -0.0068 0.0008 0.0154 0.0317 0.8059 0.0151 -0.0000 -0.0000 -0.0020 -0.0000 -0.0000 -0.0162 -0.0115 211. (0.00538) BD*( 1) C 4 - H 13 ( 37.84%) 0.6152* C 4 s( 30.26%)p 2.30( 69.69%)d 0.00( 0.05%) 0.0004 -0.5499 -0.0123 0.0008 -0.7218 0.0055 -0.4193 0.0107 -0.0000 -0.0000 -0.0177 -0.0000 -0.0000 -0.0093 0.0112 ( 62.16%) -0.7884* H 13 s(100.00%) -1.0000 -0.0025 212. (0.00658) BD*( 1) C 5 - C 6 ( 50.26%) 0.7090* C 5 s( 34.68%)p 1.88( 65.28%)d 0.00( 0.04%) -0.0000 0.5888 -0.0083 0.0001 -0.6908 0.0006 -0.4176 -0.0359 0.0000 0.0000 0.0139 0.0000 0.0000 0.0095 -0.0117 ( 49.74%) -0.7052* C 6 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) -0.0000 0.5905 -0.0059 0.0010 0.7064 0.0302 0.3882 -0.0179 0.0000 0.0000 0.0155 0.0000 0.0000 0.0071 -0.0093 213. (0.25496) BD*( 2) C 5 - C 6 ( 62.90%) 0.7931* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0014 0.0000 -0.0241 -0.0058 0.0000 0.0000 ( 37.10%) -0.6091* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0184 0.0000 0.0058 0.0133 0.0000 0.0000 214. (0.00518) BD*( 1) C 5 - H 12 ( 38.08%) 0.6171* C 5 s( 30.41%)p 2.29( 69.53%)d 0.00( 0.06%) 0.0003 -0.5513 -0.0113 0.0010 -0.7218 0.0102 0.4174 -0.0065 -0.0000 -0.0000 0.0179 -0.0000 -0.0000 -0.0099 0.0129 ( 61.92%) -0.7869* H 12 s(100.00%) -1.0000 -0.0010 215. (0.00660) BD*( 1) C 6 - C 7 ( 49.73%) 0.7052* C 6 s( 34.90%)p 1.86( 65.06%)d 0.00( 0.04%) 0.0001 -0.5908 0.0055 -0.0011 0.7062 0.0298 -0.3882 0.0180 -0.0000 -0.0000 0.0155 -0.0000 -0.0000 -0.0070 0.0091 ( 50.27%) -0.7090* C 7 s( 34.72%)p 1.88( 65.24%)d 0.00( 0.04%) 0.0000 -0.5891 0.0082 -0.0001 -0.6906 0.0015 0.4174 0.0354 -0.0000 -0.0000 0.0137 -0.0000 -0.0000 -0.0095 0.0119 216. (0.00511) BD*( 1) C 6 - H 11 ( 37.73%) 0.6142* C 6 s( 30.20%)p 2.31( 69.75%)d 0.00( 0.05%) -0.0003 0.5494 0.0132 -0.0005 0.0001 -0.0001 -0.8351 0.0110 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0201 -0.0103 ( 62.27%) -0.7891* H 11 s(100.00%) 1.0000 0.0028 217. (0.00648) BD*( 1) C 7 - C 8 ( 50.62%) 0.7115* C 7 s( 34.80%)p 1.87( 65.16%)d 0.00( 0.04%) -0.0000 0.5899 -0.0081 0.0005 -0.0152 -0.0314 0.8063 0.0149 0.0000 0.0000 0.0018 0.0000 0.0000 -0.0162 -0.0119 ( 49.38%) -0.7027* C 8 s( 35.22%)p 1.84( 64.75%)d 0.00( 0.03%) -0.0001 0.5934 -0.0073 0.0005 -0.0175 -0.0306 -0.8038 -0.0143 0.0000 0.0000 -0.0025 0.0000 0.0000 -0.0157 -0.0088 218. (0.17147) BD*( 2) C 7 - C 8 ( 60.97%) 0.7808* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0117 0.0000 0.0056 0.0243 0.0000 0.0000 ( 39.03%) -0.6247* C 8 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 -0.0154 0.0000 0.0075 -0.0142 0.0000 0.0000 219. (0.00521) BD*( 1) C 7 - H 10 ( 38.13%) 0.6175* C 7 s( 30.44%)p 2.28( 69.51%)d 0.00( 0.06%) -0.0003 0.5516 0.0114 -0.0010 -0.7219 0.0110 -0.4168 0.0065 -0.0000 -0.0000 0.0179 -0.0000 -0.0000 0.0101 -0.0132 ( 61.87%) -0.7866* H 10 s(100.00%) 1.0000 0.0008 220. (0.00670) BD*( 1) C 8 - H 9 ( 38.15%) 0.6177* C 8 s( 30.35%)p 2.29( 69.60%)d 0.00( 0.05%) -0.0003 0.5507 0.0120 -0.0013 -0.7193 0.0014 0.4224 -0.0165 -0.0000 -0.0000 -0.0177 -0.0000 -0.0000 0.0091 -0.0108 ( 61.85%) -0.7864* H 9 s(100.00%) 1.0000 0.0023 221. (0.00861) BD*( 1) C 15 - C 16 ( 49.09%) 0.7007* C 15 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) 0.0001 -0.5905 0.0038 -0.0004 0.7053 0.0137 -0.3913 0.0099 -0.0000 -0.0000 0.0152 -0.0000 -0.0000 -0.0074 0.0105 ( 50.91%) -0.7135* C 16 s( 34.79%)p 1.87( 65.16%)d 0.00( 0.04%) 0.0000 -0.5898 0.0048 -0.0019 -0.6910 0.0025 0.4167 0.0237 -0.0000 -0.0000 0.0151 -0.0000 -0.0000 -0.0097 0.0110 222. (0.00952) BD*( 1) C 15 - C 20 ( 49.33%) 0.7023* C 15 s( 34.67%)p 1.88( 65.29%)d 0.00( 0.04%) 0.0002 -0.5888 0.0032 -0.0007 -0.7083 -0.0120 -0.3886 0.0052 -0.0000 -0.0000 -0.0150 -0.0000 -0.0000 -0.0077 0.0110 ( 50.67%) -0.7119* C 20 s( 34.39%)p 1.91( 65.57%)d 0.00( 0.04%) 0.0000 -0.5864 0.0037 -0.0023 0.6936 -0.0002 0.4175 0.0198 -0.0000 -0.0000 -0.0151 -0.0000 -0.0000 -0.0092 0.0109 223. (0.32338) BD*( 2) C 15 - C 20 ( 57.51%) 0.7584* C 15 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 0.0091 0.0000 0.0129 0.0173 0.0000 0.0000 ( 42.49%) -0.6518* C 20 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 0.9999 -0.0029 0.0000 -0.0165 0.0018 0.0000 0.0000 224. (0.00623) BD*( 1) C 16 - C 17 ( 49.61%) 0.7043* C 16 s( 34.91%)p 1.86( 65.06%)d 0.00( 0.03%) 0.0001 -0.5908 0.0075 -0.0001 0.0180 0.0318 -0.8056 -0.0139 -0.0000 -0.0000 -0.0026 -0.0000 -0.0000 0.0159 0.0091 ( 50.39%) -0.7099* C 17 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) 0.0000 -0.5905 0.0068 -0.0008 0.0154 0.0317 0.8059 0.0151 -0.0000 -0.0000 0.0020 -0.0000 -0.0000 0.0162 0.0115 225. (0.15459) BD*( 2) C 16 - C 17 ( 43.66%) 0.6608* C 16 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 -0.9997 0.0147 -0.0000 -0.0075 -0.0171 -0.0000 -0.0000 ( 56.34%) -0.7506* 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 -0.9996 0.0175 -0.0000 -0.0056 0.0225 -0.0000 -0.0000 226. (0.00538) BD*( 1) C 16 - H 25 ( 37.84%) 0.6152* C 16 s( 30.26%)p 2.30( 69.69%)d 0.00( 0.05%) -0.0004 0.5499 0.0123 -0.0008 -0.7218 0.0055 -0.4193 0.0107 -0.0000 -0.0000 0.0177 -0.0000 -0.0000 0.0093 -0.0112 ( 62.16%) -0.7884* H 25 s(100.00%) 1.0000 0.0025 227. (0.00658) BD*( 1) C 17 - C 18 ( 50.26%) 0.7090* C 17 s( 34.68%)p 1.88( 65.28%)d 0.00( 0.04%) -0.0000 0.5888 -0.0083 0.0001 0.6908 -0.0006 0.4176 0.0359 0.0000 0.0000 0.0139 0.0000 0.0000 0.0095 -0.0117 ( 49.74%) -0.7052* C 18 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) -0.0000 0.5905 -0.0059 0.0010 -0.7064 -0.0302 -0.3882 0.0179 0.0000 0.0000 0.0155 0.0000 0.0000 0.0071 -0.0093 228. (0.00518) BD*( 1) C 17 - H 24 ( 38.08%) 0.6171* C 17 s( 30.41%)p 2.29( 69.53%)d 0.00( 0.06%) -0.0003 0.5513 0.0113 -0.0010 -0.7218 0.0102 0.4174 -0.0065 -0.0000 -0.0000 -0.0179 -0.0000 -0.0000 0.0099 -0.0129 ( 61.92%) -0.7869* H 24 s(100.00%) 1.0000 0.0010 229. (0.00660) BD*( 1) C 18 - C 19 ( 49.73%) 0.7052* C 18 s( 34.90%)p 1.86( 65.06%)d 0.00( 0.04%) 0.0001 -0.5908 0.0055 -0.0011 -0.7062 -0.0298 0.3882 -0.0180 -0.0000 -0.0000 0.0155 -0.0000 -0.0000 -0.0070 0.0091 ( 50.27%) -0.7090* C 19 s( 34.72%)p 1.88( 65.24%)d 0.00( 0.04%) 0.0000 -0.5891 0.0082 -0.0001 0.6906 -0.0015 -0.4174 -0.0354 -0.0000 -0.0000 0.0137 -0.0000 -0.0000 -0.0095 0.0119 230. (0.21573) BD*( 2) C 18 - C 19 ( 36.30%) 0.6025* C 18 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0211 -0.0000 -0.0068 0.0127 -0.0000 -0.0000 ( 63.70%) -0.7981* C 19 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 0.0049 -0.0000 0.0249 -0.0077 -0.0000 -0.0000 231. (0.00511) BD*( 1) C 18 - H 23 ( 37.73%) 0.6142* C 18 s( 30.20%)p 2.31( 69.75%)d 0.00( 0.05%) 0.0003 -0.5494 -0.0132 0.0005 0.0001 -0.0001 -0.8351 0.0110 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0201 0.0103 ( 62.27%) -0.7891* H 23 s(100.00%) -1.0000 -0.0028 232. (0.00648) BD*( 1) C 19 - C 20 ( 50.62%) 0.7115* C 19 s( 34.80%)p 1.87( 65.16%)d 0.00( 0.04%) 0.0000 -0.5899 0.0081 -0.0005 -0.0152 -0.0314 0.8063 0.0149 0.0000 0.0000 -0.0018 0.0000 0.0000 0.0162 0.0119 ( 49.38%) -0.7027* C 20 s( 35.22%)p 1.84( 64.75%)d 0.00( 0.03%) 0.0001 -0.5934 0.0073 -0.0005 -0.0175 -0.0306 -0.8038 -0.0143 0.0000 0.0000 0.0025 0.0000 0.0000 0.0157 0.0088 233. (0.00521) BD*( 1) C 19 - H 22 ( 38.13%) 0.6175* C 19 s( 30.44%)p 2.28( 69.51%)d 0.00( 0.06%) 0.0003 -0.5516 -0.0114 0.0010 -0.7219 0.0110 -0.4168 0.0065 -0.0000 -0.0000 -0.0179 -0.0000 -0.0000 -0.0101 0.0132 ( 61.87%) -0.7866* H 22 s(100.00%) -1.0000 -0.0008 234. (0.00670) BD*( 1) C 20 - H 21 ( 38.15%) 0.6177* C 20 s( 30.35%)p 2.29( 69.60%)d 0.00( 0.05%) 0.0003 -0.5507 -0.0120 0.0013 -0.7193 0.0014 0.4224 -0.0165 -0.0000 -0.0000 0.0177 -0.0000 -0.0000 -0.0091 0.0108 ( 61.85%) -0.7864* H 21 s(100.00%) -1.0000 -0.0023 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 - C 15 90.0 90.0 90.0 93.3 3.3 -- -- -- 3. BD ( 1) C 1 - H 26 90.0 210.0 90.0 207.8 2.2 -- -- -- 4. BD ( 1) C 2 - C 3 90.0 270.0 90.0 273.3 3.3 -- -- -- 5. BD ( 1) C 2 - H 14 90.0 30.0 90.0 27.8 2.2 -- -- -- 6. BD ( 1) C 3 - C 4 90.0 330.0 90.0 332.1 2.1 90.0 147.4 2.6 7. BD ( 2) C 3 - C 4 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 8 90.0 210.0 90.0 208.0 2.0 90.0 32.2 2.2 9. BD ( 1) C 4 - C 5 90.0 270.0 90.0 273.5 3.5 90.0 86.7 3.3 11. BD ( 1) C 5 - C 6 90.0 210.0 90.0 213.3 3.3 90.0 26.7 3.3 12. BD ( 2) C 5 - C 6 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 14. BD ( 1) C 6 - C 7 90.0 150.0 90.0 153.3 3.3 90.0 326.7 3.3 16. BD ( 1) C 7 - C 8 90.0 90.0 90.0 93.2 3.2 90.0 266.6 3.4 17. BD ( 2) C 7 - C 8 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 20. BD ( 1) C 15 - C 16 90.0 150.0 90.0 152.1 2.1 90.0 327.4 2.6 21. BD ( 1) C 15 - C 20 90.0 30.0 90.0 28.0 2.0 90.0 212.2 2.2 22. BD ( 2) C 15 - C 20 90.0 30.0 0.0 0.0 90.0 0.0 0.0 90.0 23. BD ( 1) C 16 - C 17 90.0 90.0 90.0 93.5 3.5 90.0 266.7 3.3 24. BD ( 2) C 16 - C 17 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 26. BD ( 1) C 17 - C 18 90.0 30.0 90.0 33.3 3.3 90.0 206.7 3.3 28. BD ( 1) C 18 - C 19 90.0 330.0 90.0 333.3 3.3 90.0 146.7 3.3 29. BD ( 2) C 18 - C 19 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 31. BD ( 1) C 19 - C 20 90.0 270.0 90.0 273.2 3.2 90.0 86.6 3.4 48. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 49. LP ( 1) C 2 -- -- 0.0 0.0 -- -- -- -- 208. BD*( 2) C 3 - C 4 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 213. BD*( 2) C 5 - C 6 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 218. BD*( 2) C 7 - C 8 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 223. BD*( 2) C 15 - C 20 90.0 30.0 0.0 0.0 90.0 0.0 0.0 90.0 225. BD*( 2) C 16 - C 17 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 230. BD*( 2) C 18 - C 19 90.0 330.0 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: 0.25 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 1.16 1.94 0.060 1. BD ( 1) C 1 - C 2 / 71. RY*( 2) C 3 0.26 2.05 0.029 1. BD ( 1) C 1 - C 2 /136. RY*( 1) C 15 1.16 1.94 0.060 1. BD ( 1) C 1 - C 2 /137. RY*( 2) C 15 0.26 2.05 0.029 1. BD ( 1) C 1 - C 2 /203. BD*( 1) C 1 - C 15 0.86 1.18 0.040 1. BD ( 1) C 1 - C 2 /204. BD*( 1) C 1 - H 26 0.83 1.24 0.040 1. BD ( 1) C 1 - C 2 /205. BD*( 1) C 2 - C 3 0.86 1.18 0.040 1. BD ( 1) C 1 - C 2 /206. BD*( 1) C 2 - H 14 0.83 1.24 0.040 1. BD ( 1) C 1 - C 2 /207. BD*( 1) C 3 - C 4 0.75 1.32 0.040 1. BD ( 1) C 1 - C 2 /221. BD*( 1) C 15 - C 16 0.75 1.32 0.040 2. BD ( 1) C 1 - C 15 / 61. RY*( 2) C 2 0.81 1.81 0.049 2. BD ( 1) C 1 - C 15 /146. RY*( 1) C 16 0.60 1.88 0.043 2. BD ( 1) C 1 - C 15 /186. RY*( 1) C 20 0.40 1.88 0.035 2. BD ( 1) C 1 - C 15 /202. BD*( 1) C 1 - C 2 0.93 1.31 0.044 2. BD ( 1) C 1 - C 15 /205. BD*( 1) C 2 - C 3 2.13 1.02 0.059 2. BD ( 1) C 1 - C 15 /221. BD*( 1) C 15 - C 16 0.57 1.15 0.032 2. BD ( 1) C 1 - C 15 /222. BD*( 1) C 15 - C 20 0.61 1.15 0.034 2. BD ( 1) C 1 - C 15 /224. BD*( 1) C 16 - C 17 1.07 1.15 0.044 2. BD ( 1) C 1 - C 15 /232. BD*( 1) C 19 - C 20 0.99 1.15 0.043 3. BD ( 1) C 1 - H 26 / 62. RY*( 3) C 2 0.74 1.48 0.042 3. BD ( 1) C 1 - H 26 /136. RY*( 1) C 15 0.68 1.70 0.043 3. BD ( 1) C 1 - H 26 /202. BD*( 1) C 1 - C 2 0.93 1.24 0.043 3. BD ( 1) C 1 - H 26 /206. BD*( 1) C 2 - H 14 2.52 0.99 0.063 3. BD ( 1) C 1 - H 26 /220. BD*( 1) C 8 - H 9 0.50 1.00 0.028 3. BD ( 1) C 1 - H 26 /222. BD*( 1) C 15 - C 20 1.22 1.07 0.046 4. BD ( 1) C 2 - C 3 / 51. RY*( 2) C 1 0.81 1.81 0.049 4. BD ( 1) C 2 - C 3 / 80. RY*( 1) C 4 0.60 1.88 0.043 4. BD ( 1) C 2 - C 3 /120. RY*( 1) C 8 0.40 1.88 0.035 4. BD ( 1) C 2 - C 3 /202. BD*( 1) C 1 - C 2 0.93 1.31 0.044 4. BD ( 1) C 2 - C 3 /203. BD*( 1) C 1 - C 15 2.13 1.02 0.059 4. BD ( 1) C 2 - C 3 /207. BD*( 1) C 3 - C 4 0.57 1.15 0.032 4. BD ( 1) C 2 - C 3 /209. BD*( 1) C 3 - C 8 0.61 1.15 0.034 4. BD ( 1) C 2 - C 3 /210. BD*( 1) C 4 - C 5 1.07 1.15 0.044 4. BD ( 1) C 2 - C 3 /217. BD*( 1) C 7 - C 8 0.99 1.15 0.043 5. BD ( 1) C 2 - H 14 / 52. RY*( 3) C 1 0.74 1.48 0.042 5. BD ( 1) C 2 - H 14 / 70. RY*( 1) C 3 0.68 1.70 0.043 5. BD ( 1) C 2 - H 14 /202. BD*( 1) C 1 - C 2 0.93 1.24 0.043 5. BD ( 1) C 2 - H 14 /204. BD*( 1) C 1 - H 26 2.52 0.99 0.063 5. BD ( 1) C 2 - H 14 /209. BD*( 1) C 3 - C 8 1.22 1.07 0.046 5. BD ( 1) C 2 - H 14 /234. BD*( 1) C 20 - H 21 0.50 1.00 0.028 6. BD ( 1) C 3 - C 4 / 61. RY*( 2) C 2 0.56 1.88 0.041 6. BD ( 1) C 3 - C 4 / 90. RY*( 1) C 5 0.40 1.93 0.035 6. BD ( 1) C 3 - C 4 / 91. RY*( 2) C 5 0.69 1.39 0.039 6. BD ( 1) C 3 - C 4 /122. RY*( 3) C 8 0.32 1.54 0.028 6. BD ( 1) C 3 - C 4 /202. BD*( 1) C 1 - C 2 0.36 1.39 0.028 6. BD ( 1) C 3 - C 4 /205. BD*( 1) C 2 - C 3 0.60 1.09 0.032 6. BD ( 1) C 3 - C 4 /209. BD*( 1) C 3 - C 8 1.39 1.22 0.052 6. BD ( 1) C 3 - C 4 /210. BD*( 1) C 4 - C 5 0.91 1.22 0.042 6. BD ( 1) C 3 - C 4 /211. BD*( 1) C 4 - H 13 0.44 1.15 0.029 6. BD ( 1) C 3 - C 4 /214. BD*( 1) C 5 - H 12 0.97 1.15 0.042 6. BD ( 1) C 3 - C 4 /220. BD*( 1) C 8 - H 9 0.96 1.15 0.042 7. BD ( 2) C 3 - C 4 / 93. RY*( 4) C 5 0.65 1.48 0.044 7. BD ( 2) C 3 - C 4 /121. RY*( 2) C 8 0.69 0.95 0.036 7. BD ( 2) C 3 - C 4 /213. BD*( 2) C 5 - C 6 13.03 0.26 0.076 7. BD ( 2) C 3 - C 4 /218. BD*( 2) C 7 - C 8 6.52 0.27 0.053 8. BD ( 1) C 3 - C 8 / 61. RY*( 2) C 2 0.34 1.89 0.032 8. BD ( 1) C 3 - C 8 / 81. RY*( 2) C 4 0.29 1.45 0.026 8. BD ( 1) C 3 - C 8 /110. RY*( 1) C 7 0.40 1.93 0.035 8. BD ( 1) C 3 - C 8 /111. RY*( 2) C 7 0.68 1.39 0.039 8. BD ( 1) C 3 - C 8 /205. BD*( 1) C 2 - C 3 0.66 1.09 0.034 8. BD ( 1) C 3 - C 8 /206. BD*( 1) C 2 - H 14 0.53 1.15 0.031 8. BD ( 1) C 3 - C 8 /207. BD*( 1) C 3 - C 4 1.37 1.23 0.052 8. BD ( 1) C 3 - C 8 /211. BD*( 1) C 4 - H 13 0.91 1.15 0.041 8. BD ( 1) C 3 - C 8 /217. BD*( 1) C 7 - C 8 1.00 1.23 0.044 8. BD ( 1) C 3 - C 8 /219. BD*( 1) C 7 - H 10 0.96 1.15 0.042 8. BD ( 1) C 3 - C 8 /220. BD*( 1) C 8 - H 9 0.48 1.15 0.030 9. BD ( 1) C 4 - C 5 / 70. RY*( 1) C 3 0.39 1.84 0.034 9. BD ( 1) C 4 - C 5 / 71. RY*( 2) C 3 0.85 1.95 0.051 9. BD ( 1) C 4 - C 5 /100. RY*( 1) C 6 0.33 1.93 0.032 9. BD ( 1) C 4 - C 5 /101. RY*( 2) C 6 0.61 1.39 0.037 9. BD ( 1) C 4 - C 5 /205. BD*( 1) C 2 - C 3 1.60 1.08 0.053 9. BD ( 1) C 4 - C 5 /207. BD*( 1) C 3 - C 4 1.03 1.22 0.045 9. BD ( 1) C 4 - C 5 /211. BD*( 1) C 4 - H 13 0.45 1.14 0.029 9. BD ( 1) C 4 - C 5 /212. BD*( 1) C 5 - C 6 0.90 1.21 0.042 9. BD ( 1) C 4 - C 5 /214. BD*( 1) C 5 - H 12 0.45 1.14 0.029 9. BD ( 1) C 4 - C 5 /216. BD*( 1) C 6 - H 11 1.00 1.14 0.043 10. BD ( 1) C 4 - H 13 / 71. RY*( 2) C 3 0.68 1.80 0.044 10. BD ( 1) C 4 - H 13 / 90. RY*( 1) C 5 0.54 1.77 0.039 10. BD ( 1) C 4 - H 13 /207. BD*( 1) C 3 - C 4 0.37 1.07 0.025 10. BD ( 1) C 4 - H 13 /209. BD*( 1) C 3 - C 8 2.00 1.07 0.058 10. BD ( 1) C 4 - H 13 /210. BD*( 1) C 4 - C 5 0.28 1.06 0.022 10. BD ( 1) C 4 - H 13 /212. BD*( 1) C 5 - C 6 1.59 1.06 0.052 11. BD ( 1) C 5 - C 6 / 80. RY*( 1) C 4 0.35 1.95 0.033 11. BD ( 1) C 5 - C 6 / 81. RY*( 2) C 4 0.62 1.44 0.038 11. BD ( 1) C 5 - C 6 /110. RY*( 1) C 7 0.33 1.92 0.032 11. BD ( 1) C 5 - C 6 /111. RY*( 2) C 7 0.72 1.38 0.040 11. BD ( 1) C 5 - C 6 /210. BD*( 1) C 4 - C 5 0.92 1.22 0.042 11. BD ( 1) C 5 - C 6 /211. BD*( 1) C 4 - H 13 1.02 1.14 0.043 11. BD ( 1) C 5 - C 6 /214. BD*( 1) C 5 - H 12 0.44 1.15 0.028 11. BD ( 1) C 5 - C 6 /215. BD*( 1) C 6 - C 7 0.84 1.22 0.040 11. BD ( 1) C 5 - C 6 /216. BD*( 1) C 6 - H 11 0.40 1.15 0.027 11. BD ( 1) C 5 - C 6 /219. BD*( 1) C 7 - H 10 1.04 1.15 0.044 12. BD ( 2) C 5 - C 6 / 83. RY*( 4) C 4 0.36 1.68 0.034 12. BD ( 2) C 5 - C 6 /112. RY*( 3) C 7 0.39 2.11 0.039 12. BD ( 2) C 5 - C 6 /113. RY*( 4) C 7 0.42 1.02 0.028 12. BD ( 2) C 5 - C 6 /208. BD*( 2) C 3 - C 4 5.09 0.26 0.050 12. BD ( 2) C 5 - C 6 /213. BD*( 2) C 5 - C 6 0.63 0.26 0.017 12. BD ( 2) C 5 - C 6 /218. BD*( 2) C 7 - C 8 15.01 0.27 0.081 13. BD ( 1) C 5 - H 12 / 80. RY*( 1) C 4 0.51 1.79 0.038 13. BD ( 1) C 5 - H 12 /100. RY*( 1) C 6 0.52 1.78 0.038 13. BD ( 1) C 5 - H 12 /207. BD*( 1) C 3 - C 4 1.63 1.06 0.053 13. BD ( 1) C 5 - H 12 /210. BD*( 1) C 4 - C 5 0.30 1.06 0.022 13. BD ( 1) C 5 - H 12 /212. BD*( 1) C 5 - C 6 0.27 1.06 0.021 13. BD ( 1) C 5 - H 12 /215. BD*( 1) C 6 - C 7 1.60 1.06 0.052 14. BD ( 1) C 6 - C 7 / 90. RY*( 1) C 5 0.34 1.92 0.032 14. BD ( 1) C 6 - C 7 / 91. RY*( 2) C 5 0.70 1.38 0.040 14. BD ( 1) C 6 - C 7 /120. RY*( 1) C 8 0.44 1.96 0.037 14. BD ( 1) C 6 - C 7 /122. RY*( 3) C 8 0.51 1.53 0.035 14. BD ( 1) C 6 - C 7 /212. BD*( 1) C 5 - C 6 0.84 1.21 0.040 14. BD ( 1) C 6 - C 7 /214. BD*( 1) C 5 - H 12 1.04 1.15 0.044 14. BD ( 1) C 6 - C 7 /216. BD*( 1) C 6 - H 11 0.40 1.14 0.027 14. BD ( 1) C 6 - C 7 /217. BD*( 1) C 7 - C 8 0.94 1.22 0.043 14. BD ( 1) C 6 - C 7 /219. BD*( 1) C 7 - H 10 0.44 1.15 0.029 14. BD ( 1) C 6 - C 7 /220. BD*( 1) C 8 - H 9 1.06 1.14 0.044 15. BD ( 1) C 6 - H 11 / 90. RY*( 1) C 5 0.55 1.77 0.039 15. BD ( 1) C 6 - H 11 /110. RY*( 1) C 7 0.55 1.77 0.040 15. BD ( 1) C 6 - H 11 /210. BD*( 1) C 4 - C 5 1.66 1.07 0.053 15. BD ( 1) C 6 - H 11 /217. BD*( 1) C 7 - C 8 1.67 1.07 0.053 16. BD ( 1) C 7 - C 8 / 70. RY*( 1) C 3 1.09 1.84 0.057 16. BD ( 1) C 7 - C 8 /100. RY*( 1) C 6 0.32 1.93 0.032 16. BD ( 1) C 7 - C 8 /101. RY*( 2) C 6 0.61 1.39 0.037 16. BD ( 1) C 7 - C 8 /205. BD*( 1) C 2 - C 3 1.62 1.08 0.053 16. BD ( 1) C 7 - C 8 /209. BD*( 1) C 3 - C 8 1.14 1.22 0.047 16. BD ( 1) C 7 - C 8 /215. BD*( 1) C 6 - C 7 0.91 1.21 0.042 16. BD ( 1) C 7 - C 8 /216. BD*( 1) C 6 - H 11 0.99 1.14 0.043 16. BD ( 1) C 7 - C 8 /219. BD*( 1) C 7 - H 10 0.45 1.14 0.029 16. BD ( 1) C 7 - C 8 /220. BD*( 1) C 8 - H 9 0.53 1.14 0.031 17. BD ( 2) C 7 - C 8 / 72. RY*( 3) C 3 0.38 1.44 0.031 17. BD ( 2) C 7 - C 8 /102. RY*( 3) C 6 0.35 0.93 0.024 17. BD ( 2) C 7 - C 8 /208. BD*( 2) C 3 - C 4 10.27 0.27 0.073 17. BD ( 2) C 7 - C 8 /213. BD*( 2) C 5 - C 6 4.16 0.26 0.045 17. BD ( 2) C 7 - C 8 /218. BD*( 2) C 7 - C 8 0.39 0.27 0.013 18. BD ( 1) C 7 - H 10 /100. RY*( 1) C 6 0.52 1.78 0.038 18. BD ( 1) C 7 - H 10 /120. RY*( 1) C 8 0.52 1.80 0.039 18. BD ( 1) C 7 - H 10 /209. BD*( 1) C 3 - C 8 1.66 1.06 0.053 18. BD ( 1) C 7 - H 10 /212. BD*( 1) C 5 - C 6 1.59 1.06 0.052 18. BD ( 1) C 7 - H 10 /215. BD*( 1) C 6 - C 7 0.27 1.06 0.021 18. BD ( 1) C 7 - H 10 /217. BD*( 1) C 7 - C 8 0.31 1.07 0.023 19. BD ( 1) C 8 - H 9 / 71. RY*( 2) C 3 0.74 1.80 0.046 19. BD ( 1) C 8 - H 9 /110. RY*( 1) C 7 0.60 1.77 0.041 19. BD ( 1) C 8 - H 9 /204. BD*( 1) C 1 - H 26 0.69 0.99 0.033 19. BD ( 1) C 8 - H 9 /207. BD*( 1) C 3 - C 4 1.92 1.07 0.057 19. BD ( 1) C 8 - H 9 /209. BD*( 1) C 3 - C 8 0.43 1.07 0.027 19. BD ( 1) C 8 - H 9 /215. BD*( 1) C 6 - C 7 1.55 1.06 0.051 19. BD ( 1) C 8 - H 9 /217. BD*( 1) C 7 - C 8 0.26 1.07 0.021 20. BD ( 1) C 15 - C 16 / 51. RY*( 2) C 1 0.56 1.88 0.041 20. BD ( 1) C 15 - C 16 /156. RY*( 1) C 17 0.40 1.93 0.035 20. BD ( 1) C 15 - C 16 /157. RY*( 2) C 17 0.69 1.39 0.039 20. BD ( 1) C 15 - C 16 /188. RY*( 3) C 20 0.32 1.54 0.028 20. BD ( 1) C 15 - C 16 /202. BD*( 1) C 1 - C 2 0.36 1.39 0.028 20. BD ( 1) C 15 - C 16 /203. BD*( 1) C 1 - C 15 0.60 1.09 0.032 20. BD ( 1) C 15 - C 16 /222. BD*( 1) C 15 - C 20 1.39 1.22 0.052 20. BD ( 1) C 15 - C 16 /224. BD*( 1) C 16 - C 17 0.91 1.22 0.042 20. BD ( 1) C 15 - C 16 /226. BD*( 1) C 16 - H 25 0.44 1.15 0.029 20. BD ( 1) C 15 - C 16 /228. BD*( 1) C 17 - H 24 0.97 1.15 0.042 20. BD ( 1) C 15 - C 16 /234. BD*( 1) C 20 - H 21 0.96 1.15 0.042 21. BD ( 1) C 15 - C 20 / 51. RY*( 2) C 1 0.34 1.89 0.032 21. BD ( 1) C 15 - C 20 /147. RY*( 2) C 16 0.29 1.45 0.026 21. BD ( 1) C 15 - C 20 /176. RY*( 1) C 19 0.40 1.93 0.035 21. BD ( 1) C 15 - C 20 /177. RY*( 2) C 19 0.68 1.39 0.039 21. BD ( 1) C 15 - C 20 /203. BD*( 1) C 1 - C 15 0.66 1.09 0.034 21. BD ( 1) C 15 - C 20 /204. BD*( 1) C 1 - H 26 0.53 1.15 0.031 21. BD ( 1) C 15 - C 20 /221. BD*( 1) C 15 - C 16 1.37 1.23 0.052 21. BD ( 1) C 15 - C 20 /226. BD*( 1) C 16 - H 25 0.91 1.15 0.041 21. BD ( 1) C 15 - C 20 /232. BD*( 1) C 19 - C 20 1.00 1.23 0.044 21. BD ( 1) C 15 - C 20 /233. BD*( 1) C 19 - H 22 0.96 1.15 0.042 21. BD ( 1) C 15 - C 20 /234. BD*( 1) C 20 - H 21 0.48 1.15 0.030 22. BD ( 2) C 15 - C 20 /148. RY*( 3) C 16 0.55 1.35 0.038 22. BD ( 2) C 15 - C 20 /179. RY*( 4) C 19 0.86 1.08 0.042 22. BD ( 2) C 15 - C 20 /225. BD*( 2) C 16 - C 17 6.28 0.27 0.053 22. BD ( 2) C 15 - C 20 /230. BD*( 2) C 18 - C 19 14.44 0.27 0.080 23. BD ( 1) C 16 - C 17 /136. RY*( 1) C 15 0.39 1.84 0.034 23. BD ( 1) C 16 - C 17 /137. RY*( 2) C 15 0.85 1.95 0.051 23. BD ( 1) C 16 - C 17 /166. RY*( 1) C 18 0.33 1.93 0.032 23. BD ( 1) C 16 - C 17 /167. RY*( 2) C 18 0.61 1.39 0.037 23. BD ( 1) C 16 - C 17 /203. BD*( 1) C 1 - C 15 1.60 1.08 0.053 23. BD ( 1) C 16 - C 17 /221. BD*( 1) C 15 - C 16 1.03 1.22 0.045 23. BD ( 1) C 16 - C 17 /226. BD*( 1) C 16 - H 25 0.45 1.14 0.029 23. BD ( 1) C 16 - C 17 /227. BD*( 1) C 17 - C 18 0.90 1.21 0.042 23. BD ( 1) C 16 - C 17 /228. BD*( 1) C 17 - H 24 0.45 1.14 0.029 23. BD ( 1) C 16 - C 17 /231. BD*( 1) C 18 - H 23 1.00 1.14 0.043 24. BD ( 2) C 16 - C 17 /139. RY*( 4) C 15 0.32 2.14 0.035 24. BD ( 2) C 16 - C 17 /168. RY*( 3) C 18 0.55 0.91 0.030 24. BD ( 2) C 16 - C 17 /223. BD*( 2) C 15 - C 20 9.72 0.26 0.072 24. BD ( 2) C 16 - C 17 /230. BD*( 2) C 18 - C 19 4.86 0.26 0.048 25. BD ( 1) C 16 - H 25 /137. RY*( 2) C 15 0.68 1.80 0.044 25. BD ( 1) C 16 - H 25 /156. RY*( 1) C 17 0.54 1.77 0.039 25. BD ( 1) C 16 - H 25 /221. BD*( 1) C 15 - C 16 0.37 1.07 0.025 25. BD ( 1) C 16 - H 25 /222. BD*( 1) C 15 - C 20 2.00 1.07 0.058 25. BD ( 1) C 16 - H 25 /224. BD*( 1) C 16 - C 17 0.28 1.06 0.022 25. BD ( 1) C 16 - H 25 /227. BD*( 1) C 17 - C 18 1.59 1.06 0.052 26. BD ( 1) C 17 - C 18 /146. RY*( 1) C 16 0.35 1.95 0.033 26. BD ( 1) C 17 - C 18 /147. RY*( 2) C 16 0.62 1.44 0.038 26. BD ( 1) C 17 - C 18 /176. RY*( 1) C 19 0.33 1.92 0.032 26. BD ( 1) C 17 - C 18 /177. RY*( 2) C 19 0.72 1.38 0.040 26. BD ( 1) C 17 - C 18 /224. BD*( 1) C 16 - C 17 0.92 1.22 0.042 26. BD ( 1) C 17 - C 18 /226. BD*( 1) C 16 - H 25 1.02 1.14 0.043 26. BD ( 1) C 17 - C 18 /228. BD*( 1) C 17 - H 24 0.44 1.15 0.028 26. BD ( 1) C 17 - C 18 /229. BD*( 1) C 18 - C 19 0.84 1.22 0.040 26. BD ( 1) C 17 - C 18 /231. BD*( 1) C 18 - H 23 0.40 1.15 0.027 26. BD ( 1) C 17 - C 18 /233. BD*( 1) C 19 - H 22 1.04 1.15 0.044 27. BD ( 1) C 17 - H 24 /146. RY*( 1) C 16 0.51 1.79 0.038 27. BD ( 1) C 17 - H 24 /166. RY*( 1) C 18 0.52 1.78 0.038 27. BD ( 1) C 17 - H 24 /221. BD*( 1) C 15 - C 16 1.63 1.06 0.053 27. BD ( 1) C 17 - H 24 /224. BD*( 1) C 16 - C 17 0.30 1.06 0.022 27. BD ( 1) C 17 - H 24 /227. BD*( 1) C 17 - C 18 0.27 1.06 0.021 27. BD ( 1) C 17 - H 24 /229. BD*( 1) C 18 - C 19 1.60 1.06 0.052 28. BD ( 1) C 18 - C 19 /156. RY*( 1) C 17 0.34 1.92 0.032 28. BD ( 1) C 18 - C 19 /157. RY*( 2) C 17 0.70 1.38 0.040 28. BD ( 1) C 18 - C 19 /186. RY*( 1) C 20 0.44 1.96 0.037 28. BD ( 1) C 18 - C 19 /188. RY*( 3) C 20 0.51 1.53 0.035 28. BD ( 1) C 18 - C 19 /227. BD*( 1) C 17 - C 18 0.84 1.21 0.040 28. BD ( 1) C 18 - C 19 /228. BD*( 1) C 17 - H 24 1.04 1.15 0.044 28. BD ( 1) C 18 - C 19 /231. BD*( 1) C 18 - H 23 0.40 1.14 0.027 28. BD ( 1) C 18 - C 19 /232. BD*( 1) C 19 - C 20 0.94 1.22 0.043 28. BD ( 1) C 18 - C 19 /233. BD*( 1) C 19 - H 22 0.44 1.15 0.029 28. BD ( 1) C 18 - C 19 /234. BD*( 1) C 20 - H 21 1.06 1.14 0.044 29. BD ( 2) C 18 - C 19 /158. RY*( 3) C 17 0.77 1.59 0.047 29. BD ( 2) C 18 - C 19 /223. BD*( 2) C 15 - C 20 4.15 0.26 0.046 29. BD ( 2) C 18 - C 19 /225. BD*( 2) C 16 - C 17 13.73 0.27 0.078 29. BD ( 2) C 18 - C 19 /230. BD*( 2) C 18 - C 19 0.69 0.27 0.018 30. BD ( 1) C 18 - H 23 /156. RY*( 1) C 17 0.55 1.77 0.039 30. BD ( 1) C 18 - H 23 /176. RY*( 1) C 19 0.55 1.77 0.040 30. BD ( 1) C 18 - H 23 /224. BD*( 1) C 16 - C 17 1.66 1.07 0.053 30. BD ( 1) C 18 - H 23 /232. BD*( 1) C 19 - C 20 1.67 1.07 0.053 31. BD ( 1) C 19 - C 20 /136. RY*( 1) C 15 1.09 1.84 0.057 31. BD ( 1) C 19 - C 20 /166. RY*( 1) C 18 0.32 1.93 0.032 31. BD ( 1) C 19 - C 20 /167. RY*( 2) C 18 0.61 1.39 0.037 31. BD ( 1) C 19 - C 20 /203. BD*( 1) C 1 - C 15 1.62 1.08 0.053 31. BD ( 1) C 19 - C 20 /222. BD*( 1) C 15 - C 20 1.14 1.22 0.047 31. BD ( 1) C 19 - C 20 /229. BD*( 1) C 18 - C 19 0.91 1.21 0.042 31. BD ( 1) C 19 - C 20 /231. BD*( 1) C 18 - H 23 0.99 1.14 0.043 31. BD ( 1) C 19 - C 20 /233. BD*( 1) C 19 - H 22 0.45 1.14 0.029 31. BD ( 1) C 19 - C 20 /234. BD*( 1) C 20 - H 21 0.53 1.14 0.031 32. BD ( 1) C 19 - H 22 /166. RY*( 1) C 18 0.52 1.78 0.038 32. BD ( 1) C 19 - H 22 /186. RY*( 1) C 20 0.52 1.80 0.039 32. BD ( 1) C 19 - H 22 /222. BD*( 1) C 15 - C 20 1.66 1.06 0.053 32. BD ( 1) C 19 - H 22 /227. BD*( 1) C 17 - C 18 1.59 1.06 0.052 32. BD ( 1) C 19 - H 22 /229. BD*( 1) C 18 - C 19 0.27 1.06 0.021 32. BD ( 1) C 19 - H 22 /232. BD*( 1) C 19 - C 20 0.31 1.07 0.023 33. BD ( 1) C 20 - H 21 /137. RY*( 2) C 15 0.74 1.80 0.046 33. BD ( 1) C 20 - H 21 /176. RY*( 1) C 19 0.60 1.77 0.041 33. BD ( 1) C 20 - H 21 /206. BD*( 1) C 2 - H 14 0.69 0.99 0.033 33. BD ( 1) C 20 - H 21 /221. BD*( 1) C 15 - C 16 1.92 1.07 0.057 33. BD ( 1) C 20 - H 21 /222. BD*( 1) C 15 - C 20 0.43 1.07 0.027 33. BD ( 1) C 20 - H 21 /229. BD*( 1) C 18 - C 19 1.55 1.06 0.051 33. BD ( 1) C 20 - H 21 /232. BD*( 1) C 19 - C 20 0.26 1.07 0.021 34. CR ( 1) C 1 / 61. RY*( 2) C 2 0.48 11.25 0.093 34. CR ( 1) C 1 / 62. RY*( 3) C 2 0.92 11.00 0.127 34. CR ( 1) C 1 /137. RY*( 2) C 15 0.49 11.32 0.095 34. CR ( 1) C 1 /201. RY*( 1) H 26 0.26 10.75 0.067 34. CR ( 1) C 1 /202. BD*( 1) C 1 - C 2 0.80 10.76 0.118 34. CR ( 1) C 1 /205. BD*( 1) C 2 - C 3 0.43 10.46 0.085 34. CR ( 1) C 1 /206. BD*( 1) C 2 - H 14 0.42 10.51 0.085 34. CR ( 1) C 1 /222. BD*( 1) C 15 - C 20 0.26 10.59 0.066 35. CR ( 1) C 2 / 51. RY*( 2) C 1 0.48 11.25 0.093 35. CR ( 1) C 2 / 52. RY*( 3) C 1 0.92 11.00 0.127 35. CR ( 1) C 2 / 71. RY*( 2) C 3 0.49 11.32 0.095 35. CR ( 1) C 2 /135. RY*( 1) H 14 0.26 10.75 0.067 35. CR ( 1) C 2 /202. BD*( 1) C 1 - C 2 0.80 10.76 0.118 35. CR ( 1) C 2 /203. BD*( 1) C 1 - C 15 0.43 10.46 0.085 35. CR ( 1) C 2 /204. BD*( 1) C 1 - H 26 0.42 10.51 0.085 35. CR ( 1) C 2 /209. BD*( 1) C 3 - C 8 0.26 10.59 0.066 36. CR ( 1) C 3 / 62. RY*( 3) C 2 0.28 11.02 0.070 36. CR ( 1) C 3 / 81. RY*( 2) C 4 0.67 10.84 0.107 36. CR ( 1) C 3 /122. RY*( 3) C 8 0.62 10.93 0.104 36. CR ( 1) C 3 /210. BD*( 1) C 4 - C 5 0.29 10.61 0.071 36. CR ( 1) C 3 /211. BD*( 1) C 4 - H 13 0.29 10.54 0.070 36. CR ( 1) C 3 /217. BD*( 1) C 7 - C 8 0.30 10.62 0.071 36. CR ( 1) C 3 /220. BD*( 1) C 8 - H 9 0.29 10.54 0.071 37. CR ( 1) C 4 / 70. RY*( 1) C 3 0.99 11.23 0.133 37. CR ( 1) C 4 / 75. RY*( 6) C 3 0.27 11.12 0.069 37. CR ( 1) C 4 / 91. RY*( 2) C 5 0.77 10.77 0.115 37. CR ( 1) C 4 /205. BD*( 1) C 2 - C 3 0.38 10.47 0.080 37. CR ( 1) C 4 /209. BD*( 1) C 3 - C 8 0.43 10.60 0.085 37. CR ( 1) C 4 /212. BD*( 1) C 5 - C 6 0.32 10.60 0.073 37. CR ( 1) C 4 /214. BD*( 1) C 5 - H 12 0.29 10.53 0.070 38. CR ( 1) C 5 / 81. RY*( 2) C 4 0.66 10.83 0.107 38. CR ( 1) C 5 /101. RY*( 2) C 6 0.73 10.77 0.112 38. CR ( 1) C 5 /207. BD*( 1) C 3 - C 4 0.33 10.60 0.075 38. CR ( 1) C 5 /211. BD*( 1) C 4 - H 13 0.30 10.53 0.072 38. CR ( 1) C 5 /215. BD*( 1) C 6 - C 7 0.31 10.60 0.072 38. CR ( 1) C 5 /216. BD*( 1) C 6 - H 11 0.29 10.53 0.070 39. CR ( 1) C 6 / 91. RY*( 2) C 5 0.75 10.77 0.114 39. CR ( 1) C 6 /111. RY*( 2) C 7 0.73 10.77 0.112 39. CR ( 1) C 6 /210. BD*( 1) C 4 - C 5 0.32 10.60 0.073 39. CR ( 1) C 6 /214. BD*( 1) C 5 - H 12 0.29 10.53 0.070 39. CR ( 1) C 6 /217. BD*( 1) C 7 - C 8 0.32 10.61 0.074 39. CR ( 1) C 6 /219. BD*( 1) C 7 - H 10 0.30 10.53 0.071 40. CR ( 1) C 7 /101. RY*( 2) C 6 0.72 10.78 0.112 40. CR ( 1) C 7 /122. RY*( 3) C 8 0.67 10.92 0.108 40. CR ( 1) C 7 /209. BD*( 1) C 3 - C 8 0.35 10.60 0.077 40. CR ( 1) C 7 /212. BD*( 1) C 5 - C 6 0.31 10.60 0.072 40. CR ( 1) C 7 /216. BD*( 1) C 6 - H 11 0.29 10.53 0.070 40. CR ( 1) C 7 /220. BD*( 1) C 8 - H 9 0.32 10.53 0.073 41. CR ( 1) C 8 / 70. RY*( 1) C 3 0.62 11.23 0.106 41. CR ( 1) C 8 / 71. RY*( 2) C 3 0.58 11.33 0.103 41. CR ( 1) C 8 /111. RY*( 2) C 7 0.80 10.76 0.117 41. CR ( 1) C 8 /205. BD*( 1) C 2 - C 3 0.39 10.47 0.081 41. CR ( 1) C 8 /207. BD*( 1) C 3 - C 4 0.41 10.60 0.083 41. CR ( 1) C 8 /215. BD*( 1) C 6 - C 7 0.31 10.60 0.073 41. CR ( 1) C 8 /219. BD*( 1) C 7 - H 10 0.29 10.53 0.070 42. CR ( 1) C 15 / 52. RY*( 3) C 1 0.28 11.02 0.070 42. CR ( 1) C 15 /147. RY*( 2) C 16 0.67 10.84 0.107 42. CR ( 1) C 15 /188. RY*( 3) C 20 0.62 10.93 0.104 42. CR ( 1) C 15 /224. BD*( 1) C 16 - C 17 0.29 10.61 0.071 42. CR ( 1) C 15 /226. BD*( 1) C 16 - H 25 0.29 10.54 0.070 42. CR ( 1) C 15 /232. BD*( 1) C 19 - C 20 0.30 10.62 0.071 42. CR ( 1) C 15 /234. BD*( 1) C 20 - H 21 0.29 10.54 0.071 43. CR ( 1) C 16 /136. RY*( 1) C 15 0.99 11.23 0.133 43. CR ( 1) C 16 /141. RY*( 6) C 15 0.27 11.12 0.069 43. CR ( 1) C 16 /157. RY*( 2) C 17 0.77 10.77 0.115 43. CR ( 1) C 16 /203. BD*( 1) C 1 - C 15 0.38 10.47 0.080 43. CR ( 1) C 16 /222. BD*( 1) C 15 - C 20 0.43 10.60 0.085 43. CR ( 1) C 16 /227. BD*( 1) C 17 - C 18 0.32 10.60 0.073 43. CR ( 1) C 16 /228. BD*( 1) C 17 - H 24 0.29 10.53 0.070 44. CR ( 1) C 17 /147. RY*( 2) C 16 0.66 10.83 0.107 44. CR ( 1) C 17 /167. RY*( 2) C 18 0.73 10.77 0.112 44. CR ( 1) C 17 /221. BD*( 1) C 15 - C 16 0.33 10.60 0.075 44. CR ( 1) C 17 /226. BD*( 1) C 16 - H 25 0.30 10.53 0.072 44. CR ( 1) C 17 /229. BD*( 1) C 18 - C 19 0.31 10.60 0.072 44. CR ( 1) C 17 /231. BD*( 1) C 18 - H 23 0.29 10.53 0.070 45. CR ( 1) C 18 /157. RY*( 2) C 17 0.75 10.77 0.114 45. CR ( 1) C 18 /177. RY*( 2) C 19 0.73 10.77 0.112 45. CR ( 1) C 18 /224. BD*( 1) C 16 - C 17 0.32 10.60 0.073 45. CR ( 1) C 18 /228. BD*( 1) C 17 - H 24 0.29 10.53 0.070 45. CR ( 1) C 18 /232. BD*( 1) C 19 - C 20 0.32 10.61 0.074 45. CR ( 1) C 18 /233. BD*( 1) C 19 - H 22 0.30 10.53 0.071 46. CR ( 1) C 19 /167. RY*( 2) C 18 0.72 10.78 0.112 46. CR ( 1) C 19 /188. RY*( 3) C 20 0.67 10.92 0.108 46. CR ( 1) C 19 /222. BD*( 1) C 15 - C 20 0.35 10.60 0.077 46. CR ( 1) C 19 /227. BD*( 1) C 17 - C 18 0.31 10.60 0.072 46. CR ( 1) C 19 /231. BD*( 1) C 18 - H 23 0.29 10.53 0.070 46. CR ( 1) C 19 /234. BD*( 1) C 20 - H 21 0.32 10.53 0.073 47. CR ( 1) C 20 /136. RY*( 1) C 15 0.62 11.23 0.106 47. CR ( 1) C 20 /137. RY*( 2) C 15 0.58 11.33 0.103 47. CR ( 1) C 20 /177. RY*( 2) C 19 0.80 10.76 0.117 47. CR ( 1) C 20 /203. BD*( 1) C 1 - C 15 0.39 10.47 0.081 47. CR ( 1) C 20 /221. BD*( 1) C 15 - C 16 0.41 10.60 0.083 47. CR ( 1) C 20 /229. BD*( 1) C 18 - C 19 0.31 10.60 0.073 47. CR ( 1) C 20 /233. BD*( 1) C 19 - H 22 0.29 10.53 0.070 48. LP ( 1) C 1 / 50. RY*( 1) C 1 0.55 0.93 0.034 48. LP ( 1) C 1 / 60. RY*( 1) C 2 2.90 0.93 0.078 48. LP ( 1) C 1 /140. RY*( 5) C 15 0.72 1.49 0.049 48. LP ( 1) C 1 /223. BD*( 2) C 15 - C 20 29.85 0.17 0.091 49. LP ( 1) C 2 / 50. RY*( 1) C 1 2.90 0.93 0.078 49. LP ( 1) C 2 / 60. RY*( 1) C 2 0.55 0.93 0.034 49. LP ( 1) C 2 / 74. RY*( 5) C 3 0.57 1.60 0.045 49. LP ( 1) C 2 /208. BD*( 2) C 3 - C 4 26.50 0.17 0.085 49. LP ( 1) C 2 /223. BD*( 2) C 15 - C 20 0.77 0.17 0.015 208. BD*( 2) C 3 - C 4 / 72. RY*( 3) C 3 0.78 1.17 0.071 208. BD*( 2) C 3 - C 4 / 82. RY*( 3) C 4 1.27 1.13 0.088 208. BD*( 2) C 3 - C 4 / 93. RY*( 4) C 5 0.33 1.22 0.047 208. BD*( 2) C 3 - C 4 /121. RY*( 2) C 8 0.49 0.69 0.043 213. BD*( 2) C 5 - C 6 / 83. RY*( 4) C 4 0.32 1.41 0.053 213. BD*( 2) C 5 - C 6 / 92. RY*( 3) C 5 1.11 1.33 0.096 213. BD*( 2) C 5 - C 6 /102. RY*( 3) C 6 1.33 0.67 0.075 218. BD*( 2) C 7 - C 8 /113. RY*( 4) C 7 1.29 0.76 0.095 218. BD*( 2) C 7 - C 8 /121. RY*( 2) C 8 0.40 0.69 0.050 218. BD*( 2) C 7 - C 8 /123. RY*( 4) C 8 0.29 1.83 0.070 223. BD*( 2) C 15 - C 20 /138. RY*( 3) C 15 1.18 1.23 0.084 223. BD*( 2) C 15 - C 20 /148. RY*( 3) C 16 0.52 1.08 0.053 223. BD*( 2) C 15 - C 20 /179. RY*( 4) C 19 0.38 0.81 0.039 223. BD*( 2) C 15 - C 20 /187. RY*( 2) C 20 1.94 0.73 0.083 223. BD*( 2) C 15 - C 20 /225. BD*( 2) C 16 - C 17 163.50 0.01 0.076 225. BD*( 2) C 16 - C 17 /149. RY*( 4) C 16 0.52 1.45 0.088 225. BD*( 2) C 16 - C 17 /159. RY*( 4) C 17 0.75 1.22 0.097 230. BD*( 2) C 18 - C 19 /168. RY*( 3) C 18 0.88 0.65 0.065 230. BD*( 2) C 18 - C 19 /178. RY*( 3) C 19 0.48 1.80 0.079 230. BD*( 2) C 18 - C 19 /179. RY*( 4) C 19 0.76 0.81 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C14H12) 1. BD ( 1) C 1 - C 2 0.99217 -0.76833 70(v),136(v),203(g),205(g) 204(g),206(g),207(v),221(v) 71(v),137(v) 2. BD ( 1) C 1 - C 15 0.98725 -0.60021 205(v),224(v),232(v),202(g) 61(v),222(g),146(v),221(g) 186(v) 3. BD ( 1) C 1 - H 26 0.98880 -0.52603 206(v),222(v),202(g),62(v) 136(v),220(r) 4. BD ( 1) C 2 - C 3 0.98725 -0.60021 203(v),210(v),217(v),202(g) 51(v),209(g),80(v),207(g) 120(v) 5. BD ( 1) C 2 - H 14 0.98880 -0.52603 204(v),209(v),202(g),52(v) 70(v),234(r) 6. BD ( 1) C 3 - C 4 0.99029 -0.67915 209(g),214(v),220(v),210(g) 91(v),205(g),61(v),211(g) 90(v),202(v),122(v) 7. BD ( 2) C 3 - C 4 0.81506 -0.24308 213(v),218(v),121(v),93(v) 8. BD ( 1) C 3 - C 8 0.98952 -0.67959 207(g),217(g),219(v),211(v) 111(v),205(g),206(v),220(g) 110(v),61(v),81(v) 9. BD ( 1) C 4 - C 5 0.99119 -0.66861 205(v),207(g),216(v),212(g) 71(v),101(v),211(g),214(g) 70(v),100(v) 10. BD ( 1) C 4 - H 13 0.99170 -0.51932 209(v),212(v),71(v),90(v) 207(g),210(g) 11. BD ( 1) C 5 - C 6 0.99194 -0.67325 219(v),211(v),210(g),215(g) 111(v),81(v),214(g),216(g) 80(v),110(v) 12. BD ( 2) C 5 - C 6 0.85309 -0.24518 218(v),208(v),213(g),113(v) 112(v),83(v) 13. BD ( 1) C 5 - H 12 0.99242 -0.51776 207(v),215(v),100(v),80(v) 210(g),212(g) 14. BD ( 1) C 6 - C 7 0.99186 -0.67269 220(v),214(v),217(g),212(g) 91(v),122(v),219(g),120(v) 216(g),90(v) 15. BD ( 1) C 6 - H 11 0.99229 -0.52046 217(v),210(v),110(v),90(v) 16. BD ( 1) C 7 - C 8 0.99086 -0.66983 205(v),209(g),70(v),216(v) 215(g),101(v),220(g),219(g) 100(v) 17. BD ( 2) C 7 - C 8 0.89173 -0.24549 208(v),213(v),72(v),218(g) 102(v) 18. BD ( 1) C 7 - H 10 0.99245 -0.51830 209(v),212(v),100(v),120(v) 217(g),215(g) 19. BD ( 1) C 8 - H 9 0.99015 -0.52287 207(v),215(v),71(v),204(r) 110(v),209(g),217(g) 20. BD ( 1) C 15 - C 16 0.99029 -0.67915 222(g),228(v),234(v),224(g) 157(v),203(g),51(v),226(g) 156(v),202(v),188(v) 21. BD ( 1) C 15 - C 20 0.98952 -0.67959 221(g),232(g),233(v),226(v) 177(v),203(g),204(v),234(g) 176(v),51(v),147(v) 22. BD ( 2) C 15 - C 20 0.82243 -0.24613 230(v),225(v),179(v),148(v) 23. BD ( 1) C 16 - C 17 0.99119 -0.66861 203(v),221(g),231(v),227(g) 137(v),167(v),226(g),228(g) 136(v),166(v) 24. BD ( 2) C 16 - C 17 0.89317 -0.24487 223(v),230(v),168(v),139(v) 25. BD ( 1) C 16 - H 25 0.99170 -0.51932 222(v),227(v),137(v),156(v) 221(g),224(g) 26. BD ( 1) C 17 - C 18 0.99194 -0.67325 233(v),226(v),224(g),229(g) 177(v),147(v),228(g),231(g) 146(v),176(v) 27. BD ( 1) C 17 - H 24 0.99242 -0.51776 221(v),229(v),166(v),146(v) 224(g),227(g) 28. BD ( 1) C 18 - C 19 0.99186 -0.67269 234(v),228(v),232(g),227(g) 157(v),188(v),233(g),186(v) 231(g),156(v) 29. BD ( 2) C 18 - C 19 0.86803 -0.24522 225(v),223(v),158(v),230(g) 30. BD ( 1) C 18 - H 23 0.99229 -0.52046 232(v),224(v),176(v),156(v) 31. BD ( 1) C 19 - C 20 0.99086 -0.66983 203(v),222(g),136(v),231(v) 229(g),167(v),234(g),233(g) 166(v) 32. BD ( 1) C 19 - H 22 0.99245 -0.51830 222(v),227(v),166(v),186(v) 232(g),229(g) 33. BD ( 1) C 20 - H 21 0.99015 -0.52287 221(v),229(v),137(v),206(r) 176(v),222(g),232(g) 34. CR ( 1) C 1 0.99947 -10.04693 62(v),202(g),137(v),61(v) 205(v),206(v),201(v),222(v) 35. CR ( 1) C 2 0.99947 -10.04693 52(v),202(g),71(v),51(v) 203(v),204(v),135(v),209(v) 36. CR ( 1) C 3 0.99953 -10.06728 81(v),122(v),217(v),220(v) 210(v),211(v),62(v) 37. CR ( 1) C 4 0.99954 -10.05448 70(v),91(v),209(v),205(v) 212(v),214(v),75(v) 38. CR ( 1) C 5 0.99959 -10.05762 101(v),81(v),207(v),215(v) 211(v),216(v) 39. CR ( 1) C 6 0.99958 -10.05818 91(v),111(v),217(v),210(v) 219(v),214(v) 40. CR ( 1) C 7 0.99959 -10.05868 101(v),122(v),209(v),220(v) 212(v),216(v) 41. CR ( 1) C 8 0.99954 -10.05323 111(v),70(v),71(v),207(v) 205(v),215(v),219(v) 42. CR ( 1) C 15 0.99953 -10.06728 147(v),188(v),232(v),234(v) 224(v),226(v),52(v) 43. CR ( 1) C 16 0.99954 -10.05448 136(v),157(v),222(v),203(v) 227(v),228(v),141(v) 44. CR ( 1) C 17 0.99959 -10.05762 167(v),147(v),221(v),229(v) 226(v),231(v) 45. CR ( 1) C 18 0.99958 -10.05818 157(v),177(v),232(v),224(v) 233(v),228(v) 46. CR ( 1) C 19 0.99959 -10.05868 167(v),188(v),222(v),234(v) 227(v),231(v) 47. CR ( 1) C 20 0.99954 -10.05323 177(v),136(v),137(v),221(v) 203(v),229(v),233(v) 48. LP ( 1) C 1 0.71152 -0.15055 223(v),60(v),140(v),50(g) 49. LP ( 1) C 2 0.71152 -0.15055 208(v),50(v),223(r),74(v) 60(g) 50. RY*( 1) C 1 0.00327 0.78055 51. RY*( 2) C 1 0.00220 1.20585 52. RY*( 3) C 1 0.00151 0.95691 53. RY*( 4) C 1 0.00026 1.76751 54. RY*( 5) C 1 0.00015 1.22067 55. RY*( 6) C 1 0.00004 2.78352 56. RY*( 7) C 1 0.00004 2.24633 57. RY*( 8) C 1 0.00001 3.49164 58. RY*( 9) C 1 0.00001 1.77499 59. RY*( 10) C 1 0.00001 2.42158 60. RY*( 1) C 2 0.00327 0.78055 61. RY*( 2) C 2 0.00220 1.20585 62. RY*( 3) C 2 0.00151 0.95691 63. RY*( 4) C 2 0.00026 1.76751 64. RY*( 5) C 2 0.00015 1.22067 65. RY*( 6) C 2 0.00004 2.78352 66. RY*( 7) C 2 0.00004 2.24633 67. RY*( 8) C 2 0.00001 3.49164 68. RY*( 9) C 2 0.00001 1.77499 69. RY*( 10) C 2 0.00001 2.42158 70. RY*( 1) C 3 0.00332 1.17222 71. RY*( 2) C 3 0.00263 1.27702 72. RY*( 3) C 3 0.00120 1.19173 73. RY*( 4) C 3 0.00038 1.83013 74. RY*( 5) C 3 0.00028 1.45328 75. RY*( 6) C 3 0.00020 1.06376 76. RY*( 7) C 3 0.00006 2.40507 77. RY*( 8) C 3 0.00002 3.61190 78. RY*( 9) C 3 0.00003 2.30966 79. RY*( 10) C 3 0.00000 2.89863 80. RY*( 1) C 4 0.00229 1.27497 81. RY*( 2) C 4 0.00111 0.77021 82. RY*( 3) C 4 0.00075 1.15008 83. RY*( 4) C 4 0.00019 1.43060 84. RY*( 5) C 4 0.00009 1.10345 85. RY*( 6) C 4 0.00004 2.34792 86. RY*( 7) C 4 0.00001 1.75729 87. RY*( 8) C 4 0.00002 4.14523 88. RY*( 9) C 4 0.00001 2.16982 89. RY*( 10) C 4 0.00001 2.29584 90. RY*( 1) C 5 0.00237 1.24921 91. RY*( 2) C 5 0.00137 0.71163 92. RY*( 3) C 5 0.00103 1.34710 93. RY*( 4) C 5 0.00021 1.24045 94. RY*( 5) C 5 0.00010 1.09251 95. RY*( 6) C 5 0.00004 2.33454 96. RY*( 7) C 5 0.00001 1.75732 97. RY*( 8) C 5 0.00001 4.15353 98. RY*( 9) C 5 0.00001 2.15310 99. RY*( 10) C 5 0.00001 2.27838 100. RY*( 1) C 6 0.00222 1.26236 101. RY*( 2) C 6 0.00118 0.71655 102. RY*( 3) C 6 0.00102 0.68637 103. RY*( 4) C 6 0.00024 1.89428 104. RY*( 5) C 6 0.00009 1.06491 105. RY*( 6) C 6 0.00005 2.32587 106. RY*( 7) C 6 0.00002 3.36115 107. RY*( 8) C 6 0.00000 1.73252 108. RY*( 9) C 6 0.00001 2.08129 109. RY*( 10) C 6 0.00000 3.11147 110. RY*( 1) C 7 0.00245 1.24634 111. RY*( 2) C 7 0.00140 0.70995 112. RY*( 3) C 7 0.00063 1.86618 113. RY*( 4) C 7 0.00016 0.77875 114. RY*( 5) C 7 0.00012 1.14079 115. RY*( 6) C 7 0.00004 2.32127 116. RY*( 7) C 7 0.00001 4.11772 117. RY*( 8) C 7 0.00000 1.70399 118. RY*( 9) C 7 0.00001 2.16930 119. RY*( 10) C 7 0.00001 2.27952 120. RY*( 1) C 8 0.00205 1.28406 121. RY*( 2) C 8 0.00127 0.70936 122. RY*( 3) C 8 0.00113 0.85933 123. RY*( 4) C 8 0.00021 1.85735 124. RY*( 5) C 8 0.00012 1.03980 125. RY*( 6) C 8 0.00004 2.37843 126. RY*( 7) C 8 0.00002 2.23348 127. RY*( 8) C 8 0.00002 4.18148 128. RY*( 9) C 8 0.00001 1.77161 129. RY*( 10) C 8 0.00001 2.27653 130. RY*( 1) H 9 0.00043 0.66756 131. RY*( 1) H 10 0.00039 0.56318 132. RY*( 1) H 11 0.00038 0.56601 133. RY*( 1) H 12 0.00039 0.56474 134. RY*( 1) H 13 0.00045 0.57460 135. RY*( 1) H 14 0.00052 0.70263 136. RY*( 1) C 15 0.00332 1.17222 137. RY*( 2) C 15 0.00263 1.27702 138. RY*( 3) C 15 0.00135 1.24266 139. RY*( 4) C 15 0.00035 1.89695 140. RY*( 5) C 15 0.00029 1.33501 141. RY*( 6) C 15 0.00020 1.06376 142. RY*( 7) C 15 0.00006 2.40507 143. RY*( 8) C 15 0.00002 3.61190 144. RY*( 9) C 15 0.00003 2.30966 145. RY*( 10) C 15 0.00000 2.89863 146. RY*( 1) C 16 0.00229 1.27497 147. RY*( 2) C 16 0.00111 0.77021 148. RY*( 3) C 16 0.00060 1.10069 149. RY*( 4) C 16 0.00021 1.47995 150. RY*( 5) C 16 0.00009 1.10345 151. RY*( 6) C 16 0.00004 2.34792 152. RY*( 7) C 16 0.00001 1.75819 153. RY*( 8) C 16 0.00002 4.14523 154. RY*( 9) C 16 0.00001 2.16982 155. RY*( 10) C 16 0.00001 2.29584 156. RY*( 1) C 17 0.00237 1.24921 157. RY*( 2) C 17 0.00137 0.71163 158. RY*( 3) C 17 0.00077 1.34113 159. RY*( 4) C 17 0.00023 1.24753 160. RY*( 5) C 17 0.00010 1.09251 161. RY*( 6) C 17 0.00004 2.33454 162. RY*( 7) C 17 0.00001 1.75830 163. RY*( 8) C 17 0.00001 4.15353 164. RY*( 9) C 17 0.00001 2.15310 165. RY*( 10) C 17 0.00001 2.27838 166. RY*( 1) C 18 0.00222 1.26236 167. RY*( 2) C 18 0.00118 0.71655 168. RY*( 3) C 18 0.00098 0.66782 169. RY*( 4) C 18 0.00025 1.91303 170. RY*( 5) C 18 0.00009 1.06491 171. RY*( 6) C 18 0.00005 2.32587 172. RY*( 7) C 18 0.00002 3.36115 173. RY*( 8) C 18 0.00000 1.73257 174. RY*( 9) C 18 0.00001 2.08119 175. RY*( 10) C 18 0.00000 3.11157 176. RY*( 1) C 19 0.00245 1.24634 177. RY*( 2) C 19 0.00140 0.70995 178. RY*( 3) C 19 0.00072 1.81660 179. RY*( 4) C 19 0.00015 0.82897 180. RY*( 5) C 19 0.00012 1.14079 181. RY*( 6) C 19 0.00004 2.32127 182. RY*( 7) C 19 0.00001 4.11772 183. RY*( 8) C 19 0.00000 1.70241 184. RY*( 9) C 19 0.00001 2.16930 185. RY*( 10) C 19 0.00001 2.27952 186. RY*( 1) C 20 0.00205 1.28406 187. RY*( 2) C 20 0.00148 0.74770 188. RY*( 3) C 20 0.00113 0.85933 189. RY*( 4) C 20 0.00021 1.81817 190. RY*( 5) C 20 0.00012 1.03980 191. RY*( 6) C 20 0.00004 2.37843 192. RY*( 7) C 20 0.00002 2.23348 193. RY*( 8) C 20 0.00002 4.18148 194. RY*( 9) C 20 0.00001 1.77125 195. RY*( 10) C 20 0.00001 2.27653 196. RY*( 1) H 21 0.00043 0.66756 197. RY*( 1) H 22 0.00039 0.56318 198. RY*( 1) H 23 0.00038 0.56601 199. RY*( 1) H 24 0.00039 0.56474 200. RY*( 1) H 25 0.00045 0.57460 201. RY*( 1) H 26 0.00052 0.70263 202. BD*( 1) C 1 - C 2 0.00426 0.70955 203. BD*( 1) C 1 - C 15 0.01250 0.41487 204. BD*( 1) C 1 - H 26 0.00887 0.46685 205. BD*( 1) C 2 - C 3 0.01250 0.41487 206. BD*( 1) C 2 - H 14 0.00887 0.46685 207. BD*( 1) C 3 - C 4 0.00861 0.54681 208. BD*( 2) C 3 - C 4 0.29102 0.01971 213(v),218(v),82(g),230(r) 72(g),223(r),121(v),93(v) 209. BD*( 1) C 3 - C 8 0.00952 0.54571 210. BD*( 1) C 4 - C 5 0.00623 0.54511 211. BD*( 1) C 4 - H 13 0.00538 0.46865 212. BD*( 1) C 5 - C 6 0.00658 0.54195 213. BD*( 2) C 5 - C 6 0.25496 0.01674 208(v),218(v),102(g),92(g) 83(v),223(r) 214. BD*( 1) C 5 - H 12 0.00518 0.47519 215. BD*( 1) C 6 - C 7 0.00660 0.54208 216. BD*( 1) C 6 - H 11 0.00511 0.47203 217. BD*( 1) C 7 - C 8 0.00648 0.54788 218. BD*( 2) C 7 - C 8 0.17147 0.02374 208(v),213(v),113(g),121(g) 123(g) 219. BD*( 1) C 7 - H 10 0.00521 0.47458 220. BD*( 1) C 8 - H 9 0.00670 0.47195 221. BD*( 1) C 15 - C 16 0.00861 0.54681 222. BD*( 1) C 15 - C 20 0.00952 0.54571 223. BD*( 2) C 15 - C 20 0.32338 0.01576 230(v),225(v),187(g),138(g) 208(r),148(v),213(r),179(v) 224. BD*( 1) C 16 - C 17 0.00623 0.54511 225. BD*( 2) C 16 - C 17 0.15459 0.02628 230(v),223(v),159(g),149(g) 226. BD*( 1) C 16 - H 25 0.00538 0.46865 227. BD*( 1) C 17 - C 18 0.00658 0.54195 228. BD*( 1) C 17 - H 24 0.00518 0.47519 229. BD*( 1) C 18 - C 19 0.00660 0.54208 230. BD*( 2) C 18 - C 19 0.21573 0.02005 223(v),225(v),168(g),179(g) 208(r),178(g) 231. BD*( 1) C 18 - H 23 0.00511 0.47203 232. BD*( 1) C 19 - C 20 0.00648 0.54788 233. BD*( 1) C 19 - H 22 0.00521 0.47458 234. BD*( 1) C 20 - H 21 0.00670 0.47195 ------------------------------- Total Lewis 47.31379 ( 96.5588%) Valence non-Lewis 1.60138 ( 3.2681%) Rydberg non-Lewis 0.08483 ( 0.1731%) ------------------------------- Total unit 1 49.00000 (100.0000%) Charge unit 1 -1.00000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99944 -10.04064 2 C 1 S Val( 2S) 0.47221 -0.14573 3 C 1 S Ryd( 3S) 0.00058 1.13754 4 C 1 S Ryd( 4S) 0.00002 4.11818 5 C 1 px Val( 2p) 0.58545 -0.04274 6 C 1 px Ryd( 3p) 0.00243 1.04088 7 C 1 py Val( 2p) 0.52205 -0.02664 8 C 1 py Ryd( 3p) 0.00163 0.96713 9 C 1 pz Val( 2p) 0.28070 -0.05809 10 C 1 pz Ryd( 3p) 0.00006 0.64000 11 C 1 dxy Ryd( 3d) 0.00048 2.44511 12 C 1 dxz Ryd( 3d) 0.00014 1.89540 13 C 1 dyz Ryd( 3d) 0.00012 1.88588 14 C 1 dx2y2 Ryd( 3d) 0.00030 2.41208 15 C 1 dz2 Ryd( 3d) 0.00038 2.32718 16 C 2 S Cor( 1S) 0.99944 -10.04064 17 C 2 S Val( 2S) 0.47221 -0.14573 18 C 2 S Ryd( 3S) 0.00058 1.13754 19 C 2 S Ryd( 4S) 0.00002 4.11818 20 C 2 px Val( 2p) 0.58545 -0.04274 21 C 2 px Ryd( 3p) 0.00243 1.04088 22 C 2 py Val( 2p) 0.52205 -0.02664 23 C 2 py Ryd( 3p) 0.00163 0.96713 24 C 2 pz Val( 2p) 0.28070 -0.05809 25 C 2 pz Ryd( 3p) 0.00006 0.64000 26 C 2 dxy Ryd( 3d) 0.00048 2.44511 27 C 2 dxz Ryd( 3d) 0.00014 1.89540 28 C 2 dyz Ryd( 3d) 0.00012 1.88588 29 C 2 dx2y2 Ryd( 3d) 0.00030 2.41208 30 C 2 dz2 Ryd( 3d) 0.00038 2.32718 31 C 3 S Cor( 1S) 0.99953 -10.06642 32 C 3 S Val( 2S) 0.45475 -0.15650 33 C 3 S Ryd( 3S) 0.00029 1.06459 34 C 3 S Ryd( 4S) 0.00002 4.21002 35 C 3 px Val( 2p) 0.54575 -0.05037 36 C 3 px Ryd( 3p) 0.00325 1.10031 37 C 3 py Val( 2p) 0.53539 -0.04585 38 C 3 py Ryd( 3p) 0.00259 1.18333 39 C 3 pz Val( 2p) 0.46532 -0.08996 40 C 3 pz Ryd( 3p) 0.00011 0.69732 41 C 3 dxy Ryd( 3d) 0.00039 2.47512 42 C 3 dxz Ryd( 3d) 0.00024 1.92192 43 C 3 dyz Ryd( 3d) 0.00010 1.87709 44 C 3 dx2y2 Ryd( 3d) 0.00035 2.41531 45 C 3 dz2 Ryd( 3d) 0.00022 2.31554 46 C 4 S Cor( 1S) 0.99954 -10.05185 47 C 4 S Val( 2S) 0.48044 -0.17131 48 C 4 S Ryd( 3S) 0.00023 1.21316 49 C 4 S Ryd( 4S) 0.00002 4.03455 50 C 4 px Val( 2p) 0.57429 -0.04554 51 C 4 px Ryd( 3p) 0.00232 1.00662 52 C 4 py Val( 2p) 0.54232 -0.03948 53 C 4 py Ryd( 3p) 0.00173 0.85495 54 C 4 pz Val( 2p) 0.41817 -0.08668 55 C 4 pz Ryd( 3p) 0.00018 0.63304 56 C 4 dxy Ryd( 3d) 0.00045 2.35332 57 C 4 dxz Ryd( 3d) 0.00013 1.84271 58 C 4 dyz Ryd( 3d) 0.00023 1.89730 59 C 4 dx2y2 Ryd( 3d) 0.00033 2.40144 60 C 4 dz2 Ryd( 3d) 0.00027 2.29567 61 C 5 S Cor( 1S) 0.99958 -10.05821 62 C 5 S Val( 2S) 0.49261 -0.18995 63 C 5 S Ryd( 3S) 0.00023 1.18745 64 C 5 S Ryd( 4S) 0.00001 4.02858 65 C 5 px Val( 2p) 0.58132 -0.05201 66 C 5 px Ryd( 3p) 0.00244 1.00965 67 C 5 py Val( 2p) 0.54693 -0.04227 68 C 5 py Ryd( 3p) 0.00221 0.79539 69 C 5 pz Val( 2p) 0.52370 -0.10764 70 C 5 pz Ryd( 3p) 0.00034 0.62377 71 C 5 dxy Ryd( 3d) 0.00043 2.34281 72 C 5 dxz Ryd( 3d) 0.00014 1.82222 73 C 5 dyz Ryd( 3d) 0.00015 1.89174 74 C 5 dx2y2 Ryd( 3d) 0.00034 2.35937 75 C 5 dz2 Ryd( 3d) 0.00021 2.25596 76 C 6 S Cor( 1S) 0.99957 -10.05397 77 C 6 S Val( 2S) 0.48351 -0.17674 78 C 6 S Ryd( 3S) 0.00024 1.15567 79 C 6 S Ryd( 4S) 0.00001 4.06377 80 C 6 px Val( 2p) 0.52152 -0.03237 81 C 6 px Ryd( 3p) 0.00208 0.69559 82 C 6 py Val( 2p) 0.59094 -0.04806 83 C 6 py Ryd( 3p) 0.00232 1.11585 84 C 6 pz Val( 2p) 0.36867 -0.07544 85 C 6 pz Ryd( 3p) 0.00012 0.63454 86 C 6 dxy Ryd( 3d) 0.00031 2.36691 87 C 6 dxz Ryd( 3d) 0.00027 1.93627 88 C 6 dyz Ryd( 3d) 0.00015 1.79939 89 C 6 dx2y2 Ryd( 3d) 0.00045 2.33746 90 C 6 dz2 Ryd( 3d) 0.00030 2.26731 91 C 7 S Cor( 1S) 0.99958 -10.05987 92 C 7 S Val( 2S) 0.49323 -0.19137 93 C 7 S Ryd( 3S) 0.00026 1.20376 94 C 7 S Ryd( 4S) 0.00001 4.01569 95 C 7 px Val( 2p) 0.58222 -0.05359 96 C 7 px Ryd( 3p) 0.00250 1.00795 97 C 7 py Val( 2p) 0.54720 -0.04242 98 C 7 py Ryd( 3p) 0.00222 0.79336 99 C 7 pz Val( 2p) 0.53919 -0.11198 100 C 7 pz Ryd( 3p) 0.00037 0.62199 101 C 7 dxy Ryd( 3d) 0.00043 2.34416 102 C 7 dxz Ryd( 3d) 0.00014 1.81981 103 C 7 dyz Ryd( 3d) 0.00014 1.89019 104 C 7 dx2y2 Ryd( 3d) 0.00034 2.35995 105 C 7 dz2 Ryd( 3d) 0.00020 2.25698 106 C 8 S Cor( 1S) 0.99953 -10.04983 107 C 8 S Val( 2S) 0.47637 -0.16616 108 C 8 S Ryd( 3S) 0.00024 1.13993 109 C 8 S Ryd( 4S) 0.00002 4.11619 110 C 8 px Val( 2p) 0.57392 -0.04293 111 C 8 px Ryd( 3p) 0.00217 1.03873 112 C 8 py Val( 2p) 0.54252 -0.04224 113 C 8 py Ryd( 3p) 0.00165 0.92511 114 C 8 pz Val( 2p) 0.40059 -0.08325 115 C 8 pz Ryd( 3p) 0.00014 0.64057 116 C 8 dxy Ryd( 3d) 0.00045 2.36952 117 C 8 dxz Ryd( 3d) 0.00013 1.84566 118 C 8 dyz Ryd( 3d) 0.00025 1.89817 119 C 8 dx2y2 Ryd( 3d) 0.00031 2.42587 120 C 8 dz2 Ryd( 3d) 0.00029 2.30272 121 H 9 S Val( 1S) 0.38896 0.08793 122 H 9 S Ryd( 2S) 0.00045 0.66822 123 H 10 S Val( 1S) 0.37874 0.09397 124 H 10 S Ryd( 2S) 0.00039 0.56388 125 H 11 S Val( 1S) 0.38666 0.09077 126 H 11 S Ryd( 2S) 0.00040 0.56669 127 H 12 S Val( 1S) 0.37954 0.09446 128 H 12 S Ryd( 2S) 0.00038 0.56544 129 H 13 S Val( 1S) 0.38418 0.08912 130 H 13 S Ryd( 2S) 0.00047 0.57546 131 H 14 S Val( 1S) 0.39661 0.08058 132 H 14 S Ryd( 2S) 0.00055 0.70341 133 C 15 S Cor( 1S) 0.99953 -10.06642 134 C 15 S Val( 2S) 0.45475 -0.15650 135 C 15 S Ryd( 3S) 0.00029 1.06459 136 C 15 S Ryd( 4S) 0.00002 4.21002 137 C 15 px Val( 2p) 0.54575 -0.05037 138 C 15 px Ryd( 3p) 0.00325 1.10031 139 C 15 py Val( 2p) 0.53539 -0.04585 140 C 15 py Ryd( 3p) 0.00259 1.18333 141 C 15 pz Val( 2p) 0.46532 -0.08996 142 C 15 pz Ryd( 3p) 0.00011 0.69732 143 C 15 dxy Ryd( 3d) 0.00039 2.47512 144 C 15 dxz Ryd( 3d) 0.00024 1.92192 145 C 15 dyz Ryd( 3d) 0.00010 1.87709 146 C 15 dx2y2 Ryd( 3d) 0.00035 2.41531 147 C 15 dz2 Ryd( 3d) 0.00022 2.31554 148 C 16 S Cor( 1S) 0.99954 -10.05185 149 C 16 S Val( 2S) 0.48044 -0.17131 150 C 16 S Ryd( 3S) 0.00023 1.21316 151 C 16 S Ryd( 4S) 0.00002 4.03455 152 C 16 px Val( 2p) 0.57429 -0.04554 153 C 16 px Ryd( 3p) 0.00232 1.00662 154 C 16 py Val( 2p) 0.54232 -0.03948 155 C 16 py Ryd( 3p) 0.00173 0.85495 156 C 16 pz Val( 2p) 0.41817 -0.08668 157 C 16 pz Ryd( 3p) 0.00018 0.63304 158 C 16 dxy Ryd( 3d) 0.00045 2.35332 159 C 16 dxz Ryd( 3d) 0.00013 1.84271 160 C 16 dyz Ryd( 3d) 0.00023 1.89730 161 C 16 dx2y2 Ryd( 3d) 0.00033 2.40144 162 C 16 dz2 Ryd( 3d) 0.00027 2.29567 163 C 17 S Cor( 1S) 0.99958 -10.05821 164 C 17 S Val( 2S) 0.49261 -0.18995 165 C 17 S Ryd( 3S) 0.00023 1.18745 166 C 17 S Ryd( 4S) 0.00001 4.02858 167 C 17 px Val( 2p) 0.58132 -0.05201 168 C 17 px Ryd( 3p) 0.00244 1.00965 169 C 17 py Val( 2p) 0.54693 -0.04227 170 C 17 py Ryd( 3p) 0.00221 0.79539 171 C 17 pz Val( 2p) 0.52370 -0.10764 172 C 17 pz Ryd( 3p) 0.00034 0.62377 173 C 17 dxy Ryd( 3d) 0.00043 2.34281 174 C 17 dxz Ryd( 3d) 0.00014 1.82222 175 C 17 dyz Ryd( 3d) 0.00015 1.89174 176 C 17 dx2y2 Ryd( 3d) 0.00034 2.35937 177 C 17 dz2 Ryd( 3d) 0.00021 2.25596 178 C 18 S Cor( 1S) 0.99957 -10.05397 179 C 18 S Val( 2S) 0.48351 -0.17674 180 C 18 S Ryd( 3S) 0.00024 1.15567 181 C 18 S Ryd( 4S) 0.00001 4.06377 182 C 18 px Val( 2p) 0.52152 -0.03237 183 C 18 px Ryd( 3p) 0.00208 0.69559 184 C 18 py Val( 2p) 0.59094 -0.04806 185 C 18 py Ryd( 3p) 0.00232 1.11585 186 C 18 pz Val( 2p) 0.36867 -0.07544 187 C 18 pz Ryd( 3p) 0.00012 0.63454 188 C 18 dxy Ryd( 3d) 0.00031 2.36691 189 C 18 dxz Ryd( 3d) 0.00027 1.93627 190 C 18 dyz Ryd( 3d) 0.00015 1.79939 191 C 18 dx2y2 Ryd( 3d) 0.00045 2.33746 192 C 18 dz2 Ryd( 3d) 0.00030 2.26731 193 C 19 S Cor( 1S) 0.99958 -10.05987 194 C 19 S Val( 2S) 0.49323 -0.19137 195 C 19 S Ryd( 3S) 0.00026 1.20376 196 C 19 S Ryd( 4S) 0.00001 4.01569 197 C 19 px Val( 2p) 0.58222 -0.05359 198 C 19 px Ryd( 3p) 0.00250 1.00795 199 C 19 py Val( 2p) 0.54720 -0.04242 200 C 19 py Ryd( 3p) 0.00222 0.79336 201 C 19 pz Val( 2p) 0.53919 -0.11198 202 C 19 pz Ryd( 3p) 0.00037 0.62199 203 C 19 dxy Ryd( 3d) 0.00043 2.34416 204 C 19 dxz Ryd( 3d) 0.00014 1.81981 205 C 19 dyz Ryd( 3d) 0.00014 1.89019 206 C 19 dx2y2 Ryd( 3d) 0.00034 2.35995 207 C 19 dz2 Ryd( 3d) 0.00020 2.25698 208 C 20 S Cor( 1S) 0.99953 -10.04983 209 C 20 S Val( 2S) 0.47637 -0.16616 210 C 20 S Ryd( 3S) 0.00024 1.13993 211 C 20 S Ryd( 4S) 0.00002 4.11619 212 C 20 px Val( 2p) 0.57392 -0.04293 213 C 20 px Ryd( 3p) 0.00217 1.03873 214 C 20 py Val( 2p) 0.54252 -0.04224 215 C 20 py Ryd( 3p) 0.00165 0.92511 216 C 20 pz Val( 2p) 0.40059 -0.08325 217 C 20 pz Ryd( 3p) 0.00014 0.64057 218 C 20 dxy Ryd( 3d) 0.00045 2.36952 219 C 20 dxz Ryd( 3d) 0.00013 1.84566 220 C 20 dyz Ryd( 3d) 0.00025 1.89817 221 C 20 dx2y2 Ryd( 3d) 0.00031 2.42587 222 C 20 dz2 Ryd( 3d) 0.00029 2.30272 223 H 21 S Val( 1S) 0.38896 0.08793 224 H 21 S Ryd( 2S) 0.00045 0.66822 225 H 22 S Val( 1S) 0.37874 0.09397 226 H 22 S Ryd( 2S) 0.00039 0.56388 227 H 23 S Val( 1S) 0.38666 0.09077 228 H 23 S Ryd( 2S) 0.00040 0.56669 229 H 24 S Val( 1S) 0.37954 0.09446 230 H 24 S Ryd( 2S) 0.00038 0.56544 231 H 25 S Val( 1S) 0.38418 0.08912 232 H 25 S Ryd( 2S) 0.00047 0.57546 233 H 26 S Val( 1S) 0.39661 0.08058 234 H 26 S Ryd( 2S) 0.00055 0.70341 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.13400 0.99944 1.86041 0.00615 2.86600 C 2 0.13400 0.99944 1.86041 0.00615 2.86600 C 3 -0.00830 0.99953 2.00120 0.00756 3.00830 C 4 -0.02064 0.99954 2.01523 0.00588 3.02064 C 5 -0.15067 0.99958 2.14457 0.00652 3.15067 C 6 0.02954 0.99957 1.96463 0.00625 2.97046 C 7 -0.16803 0.99958 2.16183 0.00661 3.16803 C 8 0.00143 0.99953 1.99340 0.00564 2.99857 H 9 0.11059 0.00000 0.38896 0.00045 0.38941 H 10 0.12087 0.00000 0.37874 0.00039 0.37913 H 11 0.11293 0.00000 0.38666 0.00040 0.38707 H 12 0.12008 0.00000 0.37954 0.00038 0.37992 H 13 0.11535 0.00000 0.38418 0.00047 0.38465 H 14 0.10284 0.00000 0.39661 0.00055 0.39716 C 15 -0.00830 0.99953 2.00120 0.00756 3.00830 C 16 -0.02064 0.99954 2.01523 0.00588 3.02064 C 17 -0.15067 0.99958 2.14457 0.00652 3.15067 C 18 0.02954 0.99957 1.96463 0.00625 2.97046 C 19 -0.16803 0.99958 2.16183 0.00661 3.16803 C 20 0.00143 0.99953 1.99340 0.00564 2.99857 H 21 0.11059 0.00000 0.38896 0.00045 0.38941 H 22 0.12087 0.00000 0.37874 0.00039 0.37913 H 23 0.11293 0.00000 0.38666 0.00040 0.38707 H 24 0.12008 0.00000 0.37954 0.00038 0.37992 H 25 0.11535 0.00000 0.38418 0.00047 0.38465 H 26 0.10284 0.00000 0.39661 0.00055 0.39716 ======================================================================= * Total * 1.00000 13.99357 32.91191 0.09452 47.00000 Natural Population -------------------------------------------------------- Core 13.99357 ( 99.9541% of 14) Valence 32.91191 ( 99.7331% of 33) Natural Minimal Basis 46.90548 ( 99.7989% of 47) Natural Rydberg Basis 0.09452 ( 0.2011% of 47) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.47)2p( 1.39) C 2 [core]2S( 0.47)2p( 1.39) C 3 [core]2S( 0.45)2p( 1.55)3p( 0.01) C 4 [core]2S( 0.48)2p( 1.53) C 5 [core]2S( 0.49)2p( 1.65)3p( 0.01) C 6 [core]2S( 0.48)2p( 1.48) C 7 [core]2S( 0.49)2p( 1.67)3p( 0.01) C 8 [core]2S( 0.48)2p( 1.52) H 9 1S( 0.39) H 10 1S( 0.38) H 11 1S( 0.39) H 12 1S( 0.38) H 13 1S( 0.38) H 14 1S( 0.40) C 15 [core]2S( 0.45)2p( 1.55)3p( 0.01) C 16 [core]2S( 0.48)2p( 1.53) C 17 [core]2S( 0.49)2p( 1.65)3p( 0.01) C 18 [core]2S( 0.48)2p( 1.48) C 19 [core]2S( 0.49)2p( 1.67)3p( 0.01) C 20 [core]2S( 0.48)2p( 1.52) H 21 1S( 0.39) H 22 1S( 0.38) H 23 1S( 0.39) H 24 1S( 0.38) H 25 1S( 0.38) H 26 1S( 0.40) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 43.80085 3.19915 14 27 0 6 6 0 0.02 2(2) 0.90 43.80085 3.19915 14 27 0 6 6 0 0.02 3(1) 0.80 45.01892 1.98108 14 31 0 2 2 0 0.02 4(2) 0.80 45.01892 1.98108 14 31 0 2 2 0 0.02 5(1) 0.70 44.89528 2.10472 14 31 0 2 2 0 0.02 6(2) 0.70 44.95710 2.04290 14 31 0 2 2 0 0.02 7(3) 0.70 45.01892 1.98108 14 31 0 2 2 0 0.02 8(4) 0.70 45.01892 1.98108 14 31 0 2 2 0 0.02 9(1) 0.60 40.71600 6.28400 14 21 0 12 0 0 0.23 The hybrids on atom 6 are linearly dependent. An eigenvalue ( 0.000043) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. 10(2) 0.60 40.71600 6.28400 14 21 0 12 0 0 0.23 The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000012) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000012) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.300 to 0.350 and the NBO search repeated. 11(1) 0.50 34.72294 12.27706 14 9 0 24 0 9 0.38 12(2) 0.50 34.72332 12.27668 14 9 0 24 0 9 0.38 13(3) 0.50 34.45369 12.54631 14 8 0 25 0 8 0.38 14(4) 0.50 34.18195 12.81805 14 7 0 26 0 7 0.34 15(5) 0.50 34.44001 12.55999 14 8 0 25 0 8 0.38 16(6) 0.50 34.18195 12.81805 14 7 0 26 0 7 0.34 17(7) 0.50 34.44001 12.55999 14 8 0 25 0 8 0.38 18(8) 0.50 34.18195 12.81805 14 7 0 26 0 7 0.34 19(9) 0.50 34.44001 12.55999 14 8 0 25 0 8 0.38 20(1) 0.80 45.01892 1.98108 14 31 0 2 2 0 0.02 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 13.99359 ( 99.954% of 14) Valence Lewis 31.02533 ( 94.016% of 33) ================== ============================ Total Lewis 45.01892 ( 95.785% of 47) ----------------------------------------------------- Valence non-Lewis 1.91393 ( 4.072% of 47) Rydberg non-Lewis 0.06715 ( 0.143% of 47) ================== ============================ Total non-Lewis 1.98108 ( 4.215% of 47) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99141) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 38.44%)p 1.60( 61.49%)d 0.00( 0.07%) 0.0000 0.6195 -0.0238 -0.0001 0.6791 0.0246 -0.3908 -0.0222 0.0000 0.0000 -0.0168 0.0000 0.0000 0.0099 -0.0175 ( 50.00%) 0.7071* C 2 s( 38.44%)p 1.60( 61.49%)d 0.00( 0.07%) 0.0000 0.6195 -0.0238 -0.0001 -0.6791 -0.0246 0.3908 0.0222 0.0000 0.0000 -0.0168 0.0000 0.0000 0.0099 -0.0175 2. (0.98656) BD ( 1) C 1 - C 15 ( 48.24%) 0.6946* C 1 s( 31.02%)p 2.22( 68.94%)d 0.00( 0.04%) 0.0000 0.5569 0.0009 -0.0000 -0.0303 -0.0166 0.8296 -0.0035 0.0000 0.0000 0.0043 0.0000 0.0000 -0.0138 -0.0144 ( 51.76%) 0.7194* C 15 s( 30.66%)p 2.26( 69.31%)d 0.00( 0.03%) -0.0000 0.5536 0.0067 -0.0009 -0.0009 -0.0111 -0.8323 0.0134 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0147 -0.0109 3. (0.98858) BD ( 1) C 1 - H 26 ( 60.44%) 0.7774* C 1 s( 30.52%)p 2.27( 69.42%)d 0.00( 0.07%) 0.0004 -0.5523 -0.0117 0.0016 0.7319 0.0007 0.3978 -0.0142 0.0000 0.0000 -0.0184 0.0000 0.0000 -0.0068 0.0163 ( 39.56%) 0.6290* H 26 s(100.00%) -1.0000 -0.0004 4. (0.98656) BD ( 1) C 2 - C 3 ( 48.24%) 0.6946* C 2 s( 31.02%)p 2.22( 68.94%)d 0.00( 0.04%) 0.0000 0.5569 0.0009 -0.0000 0.0303 0.0166 -0.8296 0.0035 0.0000 0.0000 0.0043 0.0000 0.0000 -0.0138 -0.0144 ( 51.76%) 0.7194* C 3 s( 30.66%)p 2.26( 69.31%)d 0.00( 0.03%) -0.0000 0.5536 0.0067 -0.0009 0.0009 0.0111 0.8323 -0.0134 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0147 -0.0109 5. (0.98858) BD ( 1) C 2 - H 14 ( 60.44%) 0.7774* C 2 s( 30.52%)p 2.27( 69.42%)d 0.00( 0.07%) -0.0004 0.5523 0.0117 -0.0016 0.7319 0.0007 0.3978 -0.0142 0.0000 0.0000 0.0184 0.0000 0.0000 0.0068 -0.0163 ( 39.56%) 0.6290* H 14 s(100.00%) 1.0000 0.0004 6. (0.98997) BD ( 1) C 3 - C 4 ( 51.13%) 0.7150* C 3 s( 34.72%)p 1.88( 65.24%)d 0.00( 0.04%) -0.0001 0.5892 -0.0051 0.0002 0.7056 0.0138 -0.3927 0.0098 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0074 -0.0123 ( 48.87%) 0.6991* C 4 s( 34.87%)p 1.87( 65.08%)d 0.00( 0.05%) -0.0000 0.5905 -0.0066 0.0013 -0.6909 0.0016 0.4157 0.0237 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0099 -0.0142 7. (0.98918) BD ( 1) C 3 - C 8 ( 51.05%) 0.7145* C 3 s( 34.59%)p 1.89( 65.37%)d 0.00( 0.05%) -0.0002 0.5881 -0.0039 0.0005 -0.7080 -0.0120 -0.3902 0.0050 0.0000 0.0000 0.0152 0.0000 0.0000 0.0079 -0.0128 ( 48.95%) 0.6996* C 8 s( 34.46%)p 1.90( 65.48%)d 0.00( 0.05%) -0.0000 0.5870 -0.0061 0.0016 0.6936 0.0008 0.4163 0.0196 0.0000 0.0000 0.0151 0.0000 0.0000 0.0093 -0.0150 8. (0.99122) BD ( 1) C 4 - C 5 ( 49.84%) 0.7060* C 4 s( 34.79%)p 1.87( 65.17%)d 0.00( 0.04%) 0.0001 -0.5897 0.0098 0.0006 -0.0185 -0.0316 0.8063 0.0146 0.0000 0.0000 -0.0027 0.0000 0.0000 0.0158 0.0118 ( 50.16%) 0.7082* C 5 s( 34.90%)p 1.86( 65.06%)d 0.00( 0.04%) 0.0000 -0.5907 0.0061 -0.0010 -0.0170 -0.0317 -0.8057 -0.0150 0.0000 0.0000 0.0021 0.0000 0.0000 0.0163 0.0111 9. (0.83857) BD ( 2) C 4 - C 5 ( 42.81%) 0.6543* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0096 0.0000 -0.0090 -0.0195 0.0000 0.0000 ( 57.19%) 0.7563* C 5 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 0.9997 -0.0180 0.0000 -0.0102 0.0133 0.0000 0.0000 10. (0.99181) BD ( 1) C 4 - H 13 ( 61.61%) 0.7849* C 4 s( 30.29%)p 2.30( 69.65%)d 0.00( 0.06%) -0.0004 0.5502 0.0106 -0.0013 0.7218 -0.0057 0.4189 -0.0109 0.0000 0.0000 0.0178 0.0000 0.0000 0.0093 -0.0136 ( 38.39%) 0.6196* H 13 s(100.00%) 1.0000 0.0008 11. (0.99175) BD ( 1) C 5 - C 6 ( 50.53%) 0.7108* C 5 s( 34.86%)p 1.87( 65.10%)d 0.00( 0.04%) -0.0000 0.5904 -0.0070 0.0004 -0.6894 0.0008 -0.4177 -0.0356 0.0000 0.0000 0.0142 0.0000 0.0000 0.0099 -0.0115 ( 49.47%) 0.7033* C 6 s( 34.83%)p 1.87( 65.12%)d 0.00( 0.05%) -0.0000 0.5901 -0.0090 0.0001 0.7062 0.0308 0.3889 -0.0172 0.0000 0.0000 0.0155 0.0000 0.0000 0.0069 -0.0140 12. (0.99241) BD ( 1) C 5 - H 12 ( 62.08%) 0.7879* C 5 s( 30.20%)p 2.31( 69.75%)d 0.00( 0.06%) -0.0003 0.5494 0.0114 -0.0009 0.7231 -0.0102 -0.4177 0.0066 0.0000 0.0000 -0.0178 0.0000 0.0000 0.0098 -0.0120 ( 37.92%) 0.6158* H 12 s(100.00%) 1.0000 0.0016 13. (0.99170) BD ( 1) C 6 - C 7 ( 49.38%) 0.7027* C 6 s( 34.81%)p 1.87( 65.15%)d 0.00( 0.05%) -0.0000 0.5899 -0.0089 0.0002 -0.7064 -0.0306 0.3889 -0.0173 0.0000 0.0000 -0.0154 0.0000 0.0000 0.0067 -0.0138 ( 50.62%) 0.7115* C 7 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) -0.0000 0.5904 -0.0066 0.0005 0.6892 -0.0017 -0.4179 -0.0352 0.0000 0.0000 -0.0139 0.0000 0.0000 0.0098 -0.0111 14. (0.99228) BD ( 1) C 6 - H 11 ( 61.36%) 0.7833* C 6 s( 30.30%)p 2.30( 69.64%)d 0.00( 0.06%) 0.0003 -0.5504 -0.0102 0.0014 0.0001 0.0001 0.8344 -0.0113 0.0000 0.0000 0.0001 0.0000 0.0000 0.0202 0.0146 ( 38.64%) 0.6216* H 11 s(100.00%) -1.0000 0.0002 15. (0.99089) BD ( 1) C 7 - C 8 ( 50.17%) 0.7083* C 7 s( 34.90%)p 1.86( 65.06%)d 0.00( 0.04%) -0.0000 0.5907 -0.0065 0.0009 -0.0169 -0.0314 0.8057 0.0146 0.0000 0.0000 0.0019 0.0000 0.0000 -0.0165 -0.0109 ( 49.83%) 0.7059* C 8 s( 35.06%)p 1.85( 64.90%)d 0.00( 0.04%) -0.0001 0.5920 -0.0104 -0.0002 -0.0176 -0.0304 -0.8047 -0.0153 0.0000 0.0000 -0.0026 0.0000 0.0000 -0.0155 -0.0124 16. (0.83403) BD ( 2) C 7 - C 8 ( 59.54%) 0.7716* C 7 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 0.9997 -0.0186 0.0000 0.0101 0.0126 0.0000 0.0000 ( 40.46%) 0.6361* C 8 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 -0.0048 0.0000 0.0085 -0.0204 0.0000 0.0000 17. (0.99247) BD ( 1) C 7 - H 10 ( 62.16%) 0.7884* C 7 s( 30.19%)p 2.31( 69.75%)d 0.00( 0.06%) 0.0003 -0.5494 -0.0120 0.0007 0.7232 -0.0110 0.4175 -0.0064 0.0000 0.0000 -0.0177 0.0000 0.0000 -0.0100 0.0117 ( 37.84%) 0.6151* H 10 s(100.00%) -1.0000 -0.0018 18. (0.99021) BD ( 1) C 8 - H 9 ( 61.15%) 0.7820* C 8 s( 30.41%)p 2.29( 69.53%)d 0.00( 0.06%) 0.0003 -0.5514 -0.0096 0.0019 0.7192 -0.0016 -0.4216 0.0165 0.0000 0.0000 0.0178 0.0000 0.0000 -0.0091 0.0142 ( 38.85%) 0.6233* H 9 s(100.00%) -1.0000 -0.0006 19. (0.98997) BD ( 1) C 15 - C 16 ( 51.13%) 0.7150* C 15 s( 34.72%)p 1.88( 65.24%)d 0.00( 0.04%) -0.0001 0.5892 -0.0051 0.0002 -0.7056 -0.0138 0.3927 -0.0098 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0074 -0.0123 ( 48.87%) 0.6991* C 16 s( 34.87%)p 1.87( 65.08%)d 0.00( 0.05%) -0.0000 0.5905 -0.0066 0.0013 0.6909 -0.0016 -0.4157 -0.0237 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0099 -0.0142 20. (0.98918) BD ( 1) C 15 - C 20 ( 51.05%) 0.7145* C 15 s( 34.59%)p 1.89( 65.37%)d 0.00( 0.05%) -0.0002 0.5881 -0.0039 0.0005 0.7080 0.0120 0.3902 -0.0050 0.0000 0.0000 0.0152 0.0000 0.0000 0.0079 -0.0128 ( 48.95%) 0.6996* C 20 s( 34.46%)p 1.90( 65.48%)d 0.00( 0.05%) -0.0000 0.5870 -0.0061 0.0016 -0.6936 -0.0008 -0.4163 -0.0196 0.0000 0.0000 0.0151 0.0000 0.0000 0.0093 -0.0150 21. (0.99122) BD ( 1) C 16 - C 17 ( 49.84%) 0.7060* C 16 s( 34.79%)p 1.87( 65.17%)d 0.00( 0.04%) -0.0001 0.5897 -0.0098 -0.0006 -0.0185 -0.0316 0.8063 0.0146 0.0000 0.0000 0.0027 0.0000 0.0000 -0.0158 -0.0118 ( 50.16%) 0.7082* C 17 s( 34.90%)p 1.86( 65.06%)d 0.00( 0.04%) -0.0000 0.5907 -0.0061 0.0010 -0.0170 -0.0317 -0.8057 -0.0150 0.0000 0.0000 -0.0021 0.0000 0.0000 -0.0163 -0.0111 22. (0.83857) BD ( 2) C 16 - C 17 ( 42.81%) 0.6543* C 16 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 -0.0096 0.0000 0.0090 0.0195 0.0000 0.0000 ( 57.19%) 0.7563* C 17 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 0.9997 -0.0180 0.0000 0.0102 -0.0133 0.0000 0.0000 23. (0.99181) BD ( 1) C 16 - H 25 ( 61.61%) 0.7849* C 16 s( 30.29%)p 2.30( 69.65%)d 0.00( 0.06%) 0.0004 -0.5502 -0.0106 0.0013 0.7218 -0.0057 0.4189 -0.0109 0.0000 0.0000 -0.0178 0.0000 0.0000 -0.0093 0.0136 ( 38.39%) 0.6196* H 25 s(100.00%) -1.0000 -0.0008 24. (0.99175) BD ( 1) C 17 - C 18 ( 50.53%) 0.7108* C 17 s( 34.86%)p 1.87( 65.10%)d 0.00( 0.04%) -0.0000 0.5904 -0.0070 0.0004 0.6894 -0.0008 0.4177 0.0356 0.0000 0.0000 0.0142 0.0000 0.0000 0.0099 -0.0115 ( 49.47%) 0.7033* C 18 s( 34.83%)p 1.87( 65.12%)d 0.00( 0.05%) -0.0000 0.5901 -0.0090 0.0001 -0.7062 -0.0308 -0.3889 0.0172 0.0000 0.0000 0.0155 0.0000 0.0000 0.0069 -0.0140 25. (0.99241) BD ( 1) C 17 - H 24 ( 62.08%) 0.7879* C 17 s( 30.20%)p 2.31( 69.75%)d 0.00( 0.06%) 0.0003 -0.5494 -0.0114 0.0009 0.7231 -0.0102 -0.4177 0.0066 0.0000 0.0000 0.0178 0.0000 0.0000 -0.0098 0.0120 ( 37.92%) 0.6158* H 24 s(100.00%) -1.0000 -0.0016 26. (0.99170) BD ( 1) C 18 - C 19 ( 49.38%) 0.7027* C 18 s( 34.81%)p 1.87( 65.15%)d 0.00( 0.05%) -0.0000 0.5899 -0.0089 0.0002 0.7064 0.0306 -0.3889 0.0173 0.0000 0.0000 -0.0154 0.0000 0.0000 0.0067 -0.0138 ( 50.62%) 0.7115* C 19 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) -0.0000 0.5904 -0.0066 0.0005 -0.6892 0.0017 0.4179 0.0352 0.0000 0.0000 -0.0139 0.0000 0.0000 0.0098 -0.0111 27. (0.99228) BD ( 1) C 18 - H 23 ( 61.36%) 0.7833* C 18 s( 30.30%)p 2.30( 69.64%)d 0.00( 0.06%) -0.0003 0.5504 0.0102 -0.0014 0.0001 0.0001 0.8344 -0.0113 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0202 -0.0146 ( 38.64%) 0.6216* H 23 s(100.00%) 1.0000 -0.0002 28. (0.99089) BD ( 1) C 19 - C 20 ( 50.17%) 0.7083* C 19 s( 34.90%)p 1.86( 65.06%)d 0.00( 0.04%) 0.0000 -0.5907 0.0065 -0.0009 -0.0169 -0.0314 0.8057 0.0146 0.0000 0.0000 -0.0019 0.0000 0.0000 0.0165 0.0109 ( 49.83%) 0.7059* C 20 s( 35.06%)p 1.85( 64.90%)d 0.00( 0.04%) 0.0001 -0.5920 0.0104 0.0002 -0.0176 -0.0304 -0.8047 -0.0153 0.0000 0.0000 0.0026 0.0000 0.0000 0.0155 0.0124 29. (0.83403) BD ( 2) C 19 - C 20 ( 59.54%) 0.7716* 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 0.9997 -0.0186 0.0000 -0.0101 -0.0126 0.0000 0.0000 ( 40.46%) 0.6361* C 20 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 -0.0048 0.0000 -0.0085 0.0204 0.0000 0.0000 30. (0.99247) BD ( 1) C 19 - H 22 ( 62.16%) 0.7884* C 19 s( 30.19%)p 2.31( 69.75%)d 0.00( 0.06%) -0.0003 0.5494 0.0120 -0.0007 0.7232 -0.0110 0.4175 -0.0064 0.0000 0.0000 0.0177 0.0000 0.0000 0.0100 -0.0117 ( 37.84%) 0.6151* H 22 s(100.00%) 1.0000 0.0018 31. (0.99021) BD ( 1) C 20 - H 21 ( 61.15%) 0.7820* C 20 s( 30.41%)p 2.29( 69.53%)d 0.00( 0.06%) -0.0003 0.5514 0.0096 -0.0019 0.7192 -0.0016 -0.4216 0.0165 0.0000 0.0000 -0.0178 0.0000 0.0000 0.0091 -0.0142 ( 38.85%) 0.6233* H 21 s(100.00%) 1.0000 0.0006 32. (0.99945) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0003 -0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 33. (0.99945) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0003 0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 34. (0.99953) CR ( 1) C 3 s(100.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0001 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 35. (0.99954) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0003 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 36. (0.99959) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 37. (0.99957) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 38. (0.99958) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 39. (0.99953) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 40. (0.99953) CR ( 1) C 15 s(100.00%) 1.0000 0.0002 -0.0000 0.0000 0.0001 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 41. (0.99954) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 42. (0.99959) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 43. (0.99957) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 44. (0.99958) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 45. (0.99953) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 46. (0.28083) LP*( 1) C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0018 0.0000 0.0211 0.0025 0.0000 0.0000 47. (0.28083) LP*( 1) C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0018 0.0000 -0.0211 -0.0025 0.0000 0.0000 48. (0.46533) LP ( 1) C 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0044 0.0000 -0.0009 -0.0033 0.0000 0.0000 49. (0.36884) LP*( 1) C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0101 0.0000 -0.0002 0.0190 0.0000 0.0000 50. (0.46533) LP ( 1) C 15 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0044 0.0000 0.0009 0.0033 0.0000 0.0000 51. (0.36884) LP*( 1) 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 -0.0101 0.0000 0.0002 -0.0190 0.0000 0.0000 52. (0.00217) RY*( 1) C 1 s( 0.11%)p99.99( 94.22%)d52.61( 5.67%) 0.0000 -0.0046 0.0252 0.0206 -0.0065 0.9498 0.0235 0.1985 0.0000 0.0000 0.2005 0.0000 0.0000 0.1281 -0.0112 53. (0.00146) RY*( 2) C 1 s( 6.05%)p14.74( 89.21%)d 0.78( 4.74%) -0.0000 0.0100 0.2457 0.0070 0.0348 -0.2388 -0.0034 0.9131 0.0000 0.0000 0.0654 0.0000 0.0000 0.2076 0.0043 54. (0.00016) RY*( 3) C 1 s( 87.26%)p 0.06( 5.56%)d 0.08( 7.19%) -0.0000 0.0056 0.9338 -0.0252 0.0231 -0.0015 -0.0084 -0.2345 0.0000 0.0000 0.2224 0.0000 0.0000 -0.1493 0.0101 55. (0.00014) RY*( 4) C 1 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0047 -0.0529 0.0000 -0.3394 0.9391 0.0000 0.0000 56. (0.00006) RY*( 5) C 1 s( 0.00%)p 1.00( 99.27%)d 0.01( 0.73%) 57. (0.00003) RY*( 6) C 1 s( 45.59%)p 0.04( 1.64%)d 1.16( 52.78%) 58. (0.00004) RY*( 7) C 1 s( 0.67%)p11.52( 7.77%)d99.99( 91.56%) 59. (0.00001) RY*( 8) C 1 s( 58.18%)p 0.03( 1.58%)d 0.69( 40.24%) 60. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 0.49%)d99.99( 99.51%) 61. (0.00001) RY*(10) C 1 s( 2.16%)p 0.09( 0.19%)d45.13( 97.65%) 62. (0.00217) RY*( 1) C 2 s( 0.11%)p99.99( 94.22%)d52.61( 5.67%) 0.0000 -0.0046 0.0252 0.0206 0.0065 -0.9498 -0.0235 -0.1985 -0.0000 -0.0000 0.2005 -0.0000 -0.0000 0.1281 -0.0112 63. (0.00146) RY*( 2) C 2 s( 6.05%)p14.74( 89.21%)d 0.78( 4.74%) -0.0000 0.0100 0.2457 0.0070 -0.0348 0.2388 0.0034 -0.9131 -0.0000 -0.0000 0.0654 -0.0000 -0.0000 0.2076 0.0043 64. (0.00016) RY*( 3) C 2 s( 87.26%)p 0.06( 5.56%)d 0.08( 7.19%) -0.0000 0.0056 0.9338 -0.0252 -0.0231 0.0015 0.0084 0.2345 0.0000 0.0000 0.2224 0.0000 0.0000 -0.1493 0.0101 65. (0.00014) RY*( 4) C 2 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.0529 0.0000 -0.3394 0.9391 0.0000 0.0000 66. (0.00006) RY*( 5) C 2 s( 0.00%)p 1.00( 99.27%)d 0.01( 0.73%) 67. (0.00003) RY*( 6) C 2 s( 45.59%)p 0.04( 1.64%)d 1.16( 52.78%) 68. (0.00004) RY*( 7) C 2 s( 0.67%)p11.52( 7.77%)d99.99( 91.56%) 69. (0.00001) RY*( 8) C 2 s( 58.18%)p 0.03( 1.58%)d 0.69( 40.24%) 70. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 0.49%)d99.99( 99.51%) 71. (0.00001) RY*(10) C 2 s( 2.16%)p 0.09( 0.19%)d45.13( 97.65%) 72. (0.00318) RY*( 1) C 3 s( 0.25%)p99.99( 96.69%)d12.27( 3.06%) -0.0000 -0.0062 0.0494 0.0046 -0.0128 0.9465 -0.0138 -0.2657 0.0000 0.0000 0.1699 0.0000 0.0000 -0.0407 0.0107 73. (0.00264) RY*( 2) C 3 s( 1.43%)p64.95( 92.63%)d 4.17( 5.95%) -0.0000 -0.0025 0.1185 0.0150 -0.0071 0.2592 0.0168 0.9267 0.0000 0.0000 0.0272 0.0000 0.0000 0.2408 0.0275 74. (0.00024) RY*( 3) C 3 s( 0.00%)p 1.00( 0.52%)d99.99( 99.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0724 0.0000 0.9891 -0.1281 0.0000 0.0000 75. (0.00020) RY*( 4) C 3 s( 95.24%)p 0.02( 2.30%)d 0.03( 2.46%) 0.0000 0.0030 0.9757 -0.0210 0.0063 -0.1072 -0.0094 -0.1068 0.0000 0.0000 0.1517 0.0000 0.0000 0.0280 0.0290 76. (0.00014) RY*( 5) C 3 s( 0.00%)p 1.00( 56.27%)d 0.78( 43.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.7501 0.0000 -0.1386 -0.6466 0.0000 0.0000 77. (0.00006) RY*( 6) C 3 s( 4.60%)p 0.52( 2.37%)d20.23( 93.03%) 78. (0.00006) RY*( 7) C 3 s( 0.00%)p 1.00( 43.21%)d 1.31( 56.79%) 79. (0.00003) RY*( 8) C 3 s( 57.03%)p 0.00( 0.21%)d 0.75( 42.76%) 80. (0.00003) RY*( 9) C 3 s( 0.17%)p34.57( 5.86%)d99.99( 93.97%) 81. (0.00000) RY*(10) C 3 s( 41.33%)p 0.00( 0.02%)d 1.42( 58.65%) 82. (0.00229) RY*( 1) C 4 s( 0.18%)p99.99( 92.48%)d40.11( 7.34%) -0.0000 -0.0120 0.0402 0.0082 0.0205 0.8372 0.0169 0.4724 0.0000 0.0000 -0.2356 0.0000 0.0000 -0.1317 0.0235 83. (0.00112) RY*( 2) C 4 s( 0.02%)p99.99( 97.26%)d99.99( 2.73%) 0.0000 0.0084 -0.0070 -0.0066 0.0175 -0.4915 -0.0247 0.8544 0.0000 0.0000 0.0508 0.0000 0.0000 -0.1566 -0.0130 84. (0.00028) RY*( 3) C 4 s( 0.00%)p 1.00( 12.52%)d 6.99( 87.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0147 0.3535 0.0000 -0.4821 0.8015 0.0000 0.0000 85. (0.00014) RY*( 4) C 4 s( 0.00%)p 1.00( 75.75%)d 0.32( 24.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.8703 0.0000 -0.1445 -0.4708 0.0000 0.0000 86. (0.00010) RY*( 5) C 4 s( 95.51%)p 0.00( 0.09%)d 0.05( 4.40%) 87. (0.00004) RY*( 6) C 4 s( 0.51%)p 5.01( 2.54%)d99.99( 96.96%) 88. (0.00001) RY*( 7) C 4 s( 99.45%)p 0.00( 0.04%)d 0.01( 0.51%) 89. (0.00000) RY*( 8) C 4 s( 0.00%)p 1.00( 11.78%)d 7.49( 88.22%) 90. (0.00001) RY*( 9) C 4 s( 3.97%)p 1.91( 7.58%)d22.30( 88.45%) 91. (0.00001) RY*(10) C 4 s( 0.42%)p 0.27( 0.11%)d99.99( 99.46%) 92. (0.00233) RY*( 1) C 5 s( 0.40%)p99.99( 92.49%)d17.96( 7.12%) -0.0000 -0.0140 0.0602 0.0118 0.0241 0.8475 -0.0164 -0.4537 0.0000 0.0000 0.2299 0.0000 0.0000 -0.1331 0.0240 93. (0.00135) RY*( 2) C 5 s( 0.05%)p99.99( 98.36%)d33.31( 1.59%) -0.0000 -0.0008 0.0218 0.0004 0.0210 -0.4734 0.0327 -0.8706 -0.0000 -0.0000 -0.0470 -0.0000 -0.0000 -0.1170 0.0057 94. (0.00016) RY*( 3) C 5 s( 0.00%)p 1.00( 87.92%)d 0.14( 12.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0114 0.9376 0.0000 -0.2857 0.1980 0.0000 0.0000 95. (0.00016) RY*( 4) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0054 -0.0044 0.0000 0.5598 0.8286 0.0000 0.0000 96. (0.00010) RY*( 5) C 5 s( 96.24%)p 0.00( 0.06%)d 0.04( 3.70%) 0.0000 0.0017 0.9765 0.0938 -0.0162 -0.0046 0.0090 0.0167 0.0000 0.0000 -0.1351 0.0000 0.0000 0.1325 0.0343 97. (0.00004) RY*( 6) C 5 s( 0.19%)p 8.60( 1.61%)d99.99( 98.20%) 98. (0.00001) RY*( 7) C 5 s( 99.93%)p 0.00( 0.01%)d 0.00( 0.06%) 99. (0.00001) RY*( 8) C 5 s( 0.18%)p 0.30( 0.05%)d99.99( 99.77%) 100. (0.00001) RY*( 9) C 5 s( 3.07%)p 2.44( 7.50%)d29.12( 89.43%) 101. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 12.11%)d 7.26( 87.89%) 102. (0.00222) RY*( 1) C 6 s( 0.26%)p99.99( 92.13%)d28.89( 7.61%) -0.0000 -0.0119 0.0492 0.0085 0.0001 -0.0022 -0.0273 -0.9594 -0.0000 -0.0000 0.0006 -0.0000 -0.0000 0.2747 0.0251 103. (0.00121) RY*( 2) C 6 s( 0.00%)p 1.00( 98.33%)d 0.02( 1.67%) -0.0000 0.0001 0.0003 -0.0001 0.0402 -0.9908 0.0003 0.0018 -0.0000 -0.0000 0.1293 -0.0000 -0.0000 -0.0019 -0.0002 104. (0.00027) RY*( 3) C 6 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 0.0000 -0.0168 0.0000 0.9999 0.0008 0.0000 0.0000 105. (0.00010) RY*( 4) C 6 s( 0.00%)p 1.00( 87.06%)d 0.15( 12.94%) 106. (0.00010) RY*( 5) C 6 s( 95.19%)p 0.00( 0.04%)d 0.05( 4.77%) 107. (0.00005) RY*( 6) C 6 s( 0.03%)p58.05( 1.72%)d99.99( 98.25%) 108. (0.00001) RY*( 7) C 6 s( 99.95%)p 0.00( 0.01%)d 0.00( 0.04%) 109. (0.00000) RY*( 8) C 6 s( 0.00%)p 1.00( 12.94%)d 6.73( 87.06%) 110. (0.00001) RY*( 9) C 6 s( 3.95%)p 1.98( 7.82%)d22.34( 88.23%) 111. (0.00001) RY*(10) C 6 s( 0.68%)p 0.09( 0.06%)d99.99( 99.26%) 112. (0.00240) RY*( 1) C 7 s( 0.49%)p99.99( 92.54%)d14.20( 6.97%) -0.0000 -0.0141 0.0676 0.0119 -0.0247 -0.8504 -0.0165 -0.4487 -0.0000 -0.0000 -0.2291 -0.0000 -0.0000 -0.1292 0.0234 113. (0.00138) RY*( 2) C 7 s( 0.16%)p99.99( 98.28%)d 9.45( 1.55%) -0.0000 -0.0010 0.0405 0.0023 -0.0199 0.4682 0.0323 -0.8730 -0.0000 -0.0000 0.0492 -0.0000 -0.0000 -0.1144 0.0058 114. (0.00017) RY*( 3) C 7 s( 0.00%)p 1.00( 85.83%)d 0.17( 14.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0129 0.9264 0.0000 0.3739 0.0430 0.0000 0.0000 115. (0.00015) RY*( 4) C 7 s( 0.00%)p 1.00( 2.79%)d34.83( 97.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0024 0.1671 0.0000 -0.5107 0.8434 0.0000 0.0000 116. (0.00012) RY*( 5) C 7 s( 95.80%)p 0.00( 0.15%)d 0.04( 4.05%) 0.0000 0.0011 0.9766 0.0661 0.0157 0.0105 0.0108 0.0321 0.0000 0.0000 0.0852 0.0000 0.0000 0.1822 0.0059 117. (0.00004) RY*( 6) C 7 s( 1.14%)p 1.45( 1.66%)d85.22( 97.20%) 118. (0.00001) RY*( 7) C 7 s( 99.98%)p 0.00( 0.01%)d 0.00( 0.01%) 119. (0.00001) RY*( 8) C 7 s( 0.05%)p 1.00( 0.05%)d99.99( 99.90%) 120. (0.00001) RY*( 9) C 7 s( 2.41%)p 3.07( 7.41%)d37.38( 90.18%) 121. (0.00000) RY*(10) C 7 s( 0.00%)p 1.00( 11.40%)d 7.77( 88.60%) 122. (0.00206) RY*( 1) C 8 s( 0.13%)p99.99( 92.25%)d59.31( 7.62%) -0.0000 -0.0104 0.0333 0.0081 -0.0155 -0.8763 0.0190 0.3925 -0.0000 -0.0000 0.2467 -0.0000 -0.0000 -0.1212 0.0266 123. (0.00112) RY*( 2) C 8 s( 0.14%)p99.99( 97.52%)d16.37( 2.34%) -0.0000 -0.0125 0.0344 0.0094 0.0225 -0.4094 0.0193 -0.8982 -0.0000 -0.0000 0.0404 -0.0000 -0.0000 0.1472 0.0100 124. (0.00029) RY*( 3) C 8 s( 0.00%)p 1.00( 1.57%)d62.50( 98.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0145 0.1246 0.0000 0.4636 0.8771 0.0000 0.0000 125. (0.00014) RY*( 4) C 8 s( 0.00%)p 1.00( 84.60%)d 0.18( 15.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0037 0.9198 0.0000 0.2775 -0.2774 0.0000 0.0000 126. (0.00012) RY*( 5) C 8 s( 97.22%)p 0.00( 0.30%)d 0.03( 2.48%) 0.0000 0.0060 0.9795 0.1131 0.0109 0.0221 -0.0132 0.0469 0.0000 0.0000 -0.0733 0.0000 0.0000 0.1281 0.0552 127. (0.00005) RY*( 6) C 8 s( 2.19%)p 1.15( 2.52%)d43.57( 95.29%) 128. (0.00001) RY*( 7) C 8 s( 98.93%)p 0.00( 0.05%)d 0.01( 1.03%) 129. (0.00002) RY*( 8) C 8 s( 1.09%)p 6.66( 7.27%)d83.95( 91.64%) 130. (0.00000) RY*( 9) C 8 s( 0.00%)p 1.00( 13.87%)d 6.21( 86.13%) 131. (0.00001) RY*(10) C 8 s( 0.37%)p 0.49( 0.18%)d99.99( 99.44%) 132. (0.00045) RY*( 1) H 9 s(100.00%) -0.0006 1.0000 133. (0.00039) RY*( 1) H 10 s(100.00%) -0.0018 1.0000 134. (0.00040) RY*( 1) H 11 s(100.00%) 0.0002 1.0000 135. (0.00039) RY*( 1) H 12 s(100.00%) -0.0016 1.0000 136. (0.00047) RY*( 1) H 13 s(100.00%) -0.0008 1.0000 137. (0.00055) RY*( 1) H 14 s(100.00%) -0.0004 1.0000 138. (0.00318) RY*( 1) C 15 s( 0.25%)p99.99( 96.69%)d12.27( 3.06%) -0.0000 -0.0062 0.0494 0.0046 0.0128 -0.9465 0.0138 0.2657 -0.0000 -0.0000 0.1699 -0.0000 -0.0000 -0.0407 0.0107 139. (0.00264) RY*( 2) C 15 s( 1.43%)p64.95( 92.63%)d 4.17( 5.95%) -0.0000 -0.0025 0.1185 0.0150 0.0071 -0.2592 -0.0168 -0.9267 -0.0000 -0.0000 0.0272 -0.0000 -0.0000 0.2408 0.0275 140. (0.00024) RY*( 3) C 15 s( 0.00%)p 1.00( 0.52%)d99.99( 99.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 -0.0724 0.0000 0.9891 -0.1281 0.0000 0.0000 141. (0.00020) RY*( 4) C 15 s( 95.24%)p 0.02( 2.30%)d 0.03( 2.46%) 0.0000 0.0030 0.9757 -0.0210 -0.0063 0.1072 0.0094 0.1068 0.0000 0.0000 0.1517 0.0000 0.0000 0.0280 0.0290 142. (0.00014) RY*( 5) C 15 s( 0.00%)p 1.00( 56.27%)d 0.78( 43.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.7501 0.0000 0.1386 0.6466 0.0000 0.0000 143. (0.00006) RY*( 6) C 15 s( 4.60%)p 0.52( 2.37%)d20.23( 93.03%) 144. (0.00006) RY*( 7) C 15 s( 0.00%)p 1.00( 43.21%)d 1.31( 56.79%) 145. (0.00003) RY*( 8) C 15 s( 57.03%)p 0.00( 0.21%)d 0.75( 42.76%) 146. (0.00003) RY*( 9) C 15 s( 0.17%)p34.57( 5.86%)d99.99( 93.97%) 147. (0.00000) RY*(10) C 15 s( 41.33%)p 0.00( 0.02%)d 1.42( 58.65%) 148. (0.00229) RY*( 1) C 16 s( 0.18%)p99.99( 92.48%)d40.11( 7.34%) 0.0000 -0.0120 0.0402 0.0082 -0.0205 -0.8372 -0.0169 -0.4724 -0.0000 -0.0000 -0.2356 -0.0000 -0.0000 -0.1317 0.0235 149. (0.00112) RY*( 2) C 16 s( 0.02%)p99.99( 97.26%)d99.99( 2.73%) 0.0000 0.0084 -0.0070 -0.0066 -0.0175 0.4915 0.0247 -0.8544 -0.0000 -0.0000 0.0508 -0.0000 -0.0000 -0.1566 -0.0130 150. (0.00028) RY*( 3) C 16 s( 0.00%)p 1.00( 12.52%)d 6.99( 87.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0147 -0.3535 0.0000 -0.4821 0.8015 0.0000 0.0000 151. (0.00014) RY*( 4) C 16 s( 0.00%)p 1.00( 75.75%)d 0.32( 24.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.8703 0.0000 0.1445 0.4708 0.0000 0.0000 152. (0.00010) RY*( 5) C 16 s( 95.51%)p 0.00( 0.09%)d 0.05( 4.40%) 153. (0.00004) RY*( 6) C 16 s( 0.51%)p 5.01( 2.54%)d99.99( 96.96%) 154. (0.00001) RY*( 7) C 16 s( 99.45%)p 0.00( 0.04%)d 0.01( 0.51%) 155. (0.00000) RY*( 8) C 16 s( 0.00%)p 1.00( 11.78%)d 7.49( 88.22%) 156. (0.00001) RY*( 9) C 16 s( 3.97%)p 1.91( 7.58%)d22.30( 88.45%) 157. (0.00001) RY*(10) C 16 s( 0.42%)p 0.27( 0.11%)d99.99( 99.46%) 158. (0.00233) RY*( 1) C 17 s( 0.40%)p99.99( 92.49%)d17.96( 7.12%) -0.0000 -0.0140 0.0602 0.0118 -0.0241 -0.8475 0.0164 0.4537 -0.0000 -0.0000 0.2299 -0.0000 -0.0000 -0.1331 0.0240 159. (0.00135) RY*( 2) C 17 s( 0.05%)p99.99( 98.36%)d33.31( 1.59%) -0.0000 -0.0008 0.0218 0.0004 -0.0210 0.4734 -0.0327 0.8706 0.0000 0.0000 -0.0470 0.0000 0.0000 -0.1170 0.0057 160. (0.00016) RY*( 3) C 17 s( 0.00%)p 1.00( 87.92%)d 0.14( 12.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0114 0.9376 0.0000 0.2857 -0.1980 0.0000 0.0000 161. (0.00016) RY*( 4) C 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0054 0.0044 0.0000 0.5598 0.8286 0.0000 0.0000 162. (0.00010) RY*( 5) C 17 s( 96.24%)p 0.00( 0.06%)d 0.04( 3.70%) 0.0000 0.0017 0.9765 0.0938 0.0162 0.0046 -0.0090 -0.0167 0.0000 0.0000 -0.1351 0.0000 0.0000 0.1325 0.0343 163. (0.00004) RY*( 6) C 17 s( 0.19%)p 8.60( 1.61%)d99.99( 98.20%) 164. (0.00001) RY*( 7) C 17 s( 99.93%)p 0.00( 0.01%)d 0.00( 0.06%) 165. (0.00001) RY*( 8) C 17 s( 0.18%)p 0.30( 0.05%)d99.99( 99.77%) 166. (0.00001) RY*( 9) C 17 s( 3.07%)p 2.44( 7.50%)d29.12( 89.43%) 167. (0.00000) RY*(10) C 17 s( 0.00%)p 1.00( 12.11%)d 7.26( 87.89%) 168. (0.00222) RY*( 1) C 18 s( 0.26%)p99.99( 92.13%)d28.89( 7.61%) -0.0000 -0.0119 0.0492 0.0085 -0.0001 0.0022 0.0273 0.9594 0.0000 0.0000 0.0006 0.0000 0.0000 0.2747 0.0251 169. (0.00121) RY*( 2) C 18 s( 0.00%)p 1.00( 98.33%)d 0.02( 1.67%) -0.0000 0.0001 0.0003 -0.0001 -0.0402 0.9908 -0.0003 -0.0018 0.0000 0.0000 0.1293 0.0000 0.0000 -0.0019 -0.0002 170. (0.00027) RY*( 3) C 18 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 -0.0000 0.0168 0.0000 0.9999 0.0008 0.0000 0.0000 171. (0.00010) RY*( 4) C 18 s( 0.00%)p 1.00( 87.06%)d 0.15( 12.94%) 172. (0.00010) RY*( 5) C 18 s( 95.19%)p 0.00( 0.04%)d 0.05( 4.77%) 173. (0.00005) RY*( 6) C 18 s( 0.03%)p58.05( 1.72%)d99.99( 98.25%) 174. (0.00001) RY*( 7) C 18 s( 99.95%)p 0.00( 0.01%)d 0.00( 0.04%) 175. (0.00000) RY*( 8) C 18 s( 0.00%)p 1.00( 12.94%)d 6.73( 87.06%) 176. (0.00001) RY*( 9) C 18 s( 3.95%)p 1.98( 7.82%)d22.34( 88.23%) 177. (0.00001) RY*(10) C 18 s( 0.68%)p 0.09( 0.06%)d99.99( 99.26%) 178. (0.00240) RY*( 1) C 19 s( 0.49%)p99.99( 92.54%)d14.20( 6.97%) -0.0000 -0.0141 0.0676 0.0119 0.0247 0.8504 0.0165 0.4487 0.0000 0.0000 -0.2291 0.0000 0.0000 -0.1292 0.0234 179. (0.00138) RY*( 2) C 19 s( 0.16%)p99.99( 98.28%)d 9.45( 1.55%) -0.0000 -0.0010 0.0405 0.0023 0.0199 -0.4682 -0.0323 0.8730 0.0000 0.0000 0.0492 0.0000 0.0000 -0.1144 0.0058 180. (0.00017) RY*( 3) C 19 s( 0.00%)p 1.00( 85.83%)d 0.17( 14.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0129 0.9264 0.0000 -0.3739 -0.0430 0.0000 0.0000 181. (0.00015) RY*( 4) C 19 s( 0.00%)p 1.00( 2.79%)d34.83( 97.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 -0.1671 0.0000 -0.5107 0.8434 0.0000 0.0000 182. (0.00012) RY*( 5) C 19 s( 95.80%)p 0.00( 0.15%)d 0.04( 4.05%) 0.0000 0.0011 0.9766 0.0661 -0.0157 -0.0105 -0.0108 -0.0321 0.0000 0.0000 0.0852 0.0000 0.0000 0.1822 0.0059 183. (0.00004) RY*( 6) C 19 s( 1.14%)p 1.45( 1.66%)d85.22( 97.20%) 184. (0.00001) RY*( 7) C 19 s( 99.98%)p 0.00( 0.01%)d 0.00( 0.01%) 185. (0.00001) RY*( 8) C 19 s( 0.05%)p 1.00( 0.05%)d99.99( 99.90%) 186. (0.00001) RY*( 9) C 19 s( 2.41%)p 3.07( 7.41%)d37.38( 90.18%) 187. (0.00000) RY*(10) C 19 s( 0.00%)p 1.00( 11.40%)d 7.77( 88.60%) 188. (0.00206) RY*( 1) C 20 s( 0.13%)p99.99( 92.25%)d59.31( 7.62%) -0.0000 -0.0104 0.0333 0.0081 0.0155 0.8763 -0.0190 -0.3925 0.0000 0.0000 0.2467 0.0000 0.0000 -0.1212 0.0266 189. (0.00112) RY*( 2) C 20 s( 0.14%)p99.99( 97.52%)d16.37( 2.34%) -0.0000 -0.0125 0.0344 0.0094 -0.0225 0.4094 -0.0193 0.8982 0.0000 0.0000 0.0404 0.0000 0.0000 0.1472 0.0100 190. (0.00029) RY*( 3) C 20 s( 0.00%)p 1.00( 1.57%)d62.50( 98.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0145 -0.1246 0.0000 0.4636 0.8771 0.0000 0.0000 191. (0.00014) RY*( 4) C 20 s( 0.00%)p 1.00( 84.60%)d 0.18( 15.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0037 0.9198 0.0000 -0.2775 0.2774 0.0000 0.0000 192. (0.00012) RY*( 5) C 20 s( 97.22%)p 0.00( 0.30%)d 0.03( 2.48%) 0.0000 0.0060 0.9795 0.1131 -0.0109 -0.0221 0.0132 -0.0469 0.0000 0.0000 -0.0733 0.0000 0.0000 0.1281 0.0552 193. (0.00005) RY*( 6) C 20 s( 2.19%)p 1.15( 2.52%)d43.57( 95.29%) 194. (0.00001) RY*( 7) C 20 s( 98.93%)p 0.00( 0.05%)d 0.01( 1.03%) 195. (0.00002) RY*( 8) C 20 s( 1.09%)p 6.66( 7.27%)d83.95( 91.64%) 196. (0.00000) RY*( 9) C 20 s( 0.00%)p 1.00( 13.87%)d 6.21( 86.13%) 197. (0.00001) RY*(10) C 20 s( 0.37%)p 0.49( 0.18%)d99.99( 99.44%) 198. (0.00045) RY*( 1) H 21 s(100.00%) -0.0006 1.0000 199. (0.00039) RY*( 1) H 22 s(100.00%) -0.0018 1.0000 200. (0.00040) RY*( 1) H 23 s(100.00%) 0.0002 1.0000 201. (0.00039) RY*( 1) H 24 s(100.00%) -0.0016 1.0000 202. (0.00047) RY*( 1) H 25 s(100.00%) -0.0008 1.0000 203. (0.00055) RY*( 1) H 26 s(100.00%) -0.0004 1.0000 204. (0.00499) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 38.44%)p 1.60( 61.49%)d 0.00( 0.07%) 0.0000 0.6195 -0.0238 -0.0001 0.6791 0.0246 -0.3908 -0.0222 0.0000 0.0000 -0.0168 0.0000 0.0000 0.0099 -0.0175 ( 50.00%) -0.7071* C 2 s( 38.44%)p 1.60( 61.49%)d 0.00( 0.07%) 0.0000 0.6195 -0.0238 -0.0001 -0.6791 -0.0246 0.3908 0.0222 0.0000 0.0000 -0.0168 0.0000 0.0000 0.0099 -0.0175 205. (0.01246) BD*( 1) C 1 - C 15 ( 51.76%) 0.7194* C 1 s( 31.02%)p 2.22( 68.94%)d 0.00( 0.04%) 0.0000 0.5569 0.0009 -0.0000 -0.0303 -0.0166 0.8296 -0.0035 0.0000 0.0000 0.0043 0.0000 0.0000 -0.0138 -0.0144 ( 48.24%) -0.6946* C 15 s( 30.66%)p 2.26( 69.31%)d 0.00( 0.03%) -0.0000 0.5536 0.0067 -0.0009 -0.0009 -0.0111 -0.8323 0.0134 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0147 -0.0109 206. (0.00909) BD*( 1) C 1 - H 26 ( 39.56%) 0.6290* C 1 s( 30.52%)p 2.27( 69.42%)d 0.00( 0.07%) -0.0004 0.5523 0.0117 -0.0016 -0.7319 -0.0007 -0.3978 0.0142 -0.0000 -0.0000 0.0184 -0.0000 -0.0000 0.0068 -0.0163 ( 60.44%) -0.7774* H 26 s(100.00%) 1.0000 0.0004 207. (0.01246) BD*( 1) C 2 - C 3 ( 51.76%) 0.7194* C 2 s( 31.02%)p 2.22( 68.94%)d 0.00( 0.04%) 0.0000 0.5569 0.0009 -0.0000 0.0303 0.0166 -0.8296 0.0035 0.0000 0.0000 0.0043 0.0000 0.0000 -0.0138 -0.0144 ( 48.24%) -0.6946* C 3 s( 30.66%)p 2.26( 69.31%)d 0.00( 0.03%) -0.0000 0.5536 0.0067 -0.0009 0.0009 0.0111 0.8323 -0.0134 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0147 -0.0109 208. (0.00909) BD*( 1) C 2 - H 14 ( 39.56%) 0.6290* C 2 s( 30.52%)p 2.27( 69.42%)d 0.00( 0.07%) 0.0004 -0.5523 -0.0117 0.0016 -0.7319 -0.0007 -0.3978 0.0142 -0.0000 -0.0000 -0.0184 -0.0000 -0.0000 -0.0068 0.0163 ( 60.44%) -0.7774* H 14 s(100.00%) -1.0000 -0.0004 209. (0.00881) BD*( 1) C 3 - C 4 ( 48.87%) 0.6991* C 3 s( 34.72%)p 1.88( 65.24%)d 0.00( 0.04%) 0.0001 -0.5892 0.0051 -0.0002 -0.7056 -0.0138 0.3927 -0.0098 -0.0000 -0.0000 0.0152 -0.0000 -0.0000 -0.0074 0.0123 ( 51.13%) -0.7150* C 4 s( 34.87%)p 1.87( 65.08%)d 0.00( 0.05%) 0.0000 -0.5905 0.0066 -0.0013 0.6909 -0.0016 -0.4157 -0.0237 -0.0000 -0.0000 0.0151 -0.0000 -0.0000 -0.0099 0.0142 210. (0.00971) BD*( 1) C 3 - C 8 ( 48.95%) 0.6996* C 3 s( 34.59%)p 1.89( 65.37%)d 0.00( 0.05%) 0.0002 -0.5881 0.0039 -0.0005 0.7080 0.0120 0.3902 -0.0050 -0.0000 -0.0000 -0.0152 -0.0000 -0.0000 -0.0079 0.0128 ( 51.05%) -0.7145* C 8 s( 34.46%)p 1.90( 65.48%)d 0.00( 0.05%) 0.0000 -0.5870 0.0061 -0.0016 -0.6936 -0.0008 -0.4163 -0.0196 -0.0000 -0.0000 -0.0151 -0.0000 -0.0000 -0.0093 0.0150 211. (0.00642) BD*( 1) C 4 - C 5 ( 50.16%) 0.7082* C 4 s( 34.79%)p 1.87( 65.17%)d 0.00( 0.04%) 0.0001 -0.5897 0.0098 0.0006 -0.0185 -0.0316 0.8063 0.0146 0.0000 0.0000 -0.0027 0.0000 0.0000 0.0158 0.0118 ( 49.84%) -0.7060* C 5 s( 34.90%)p 1.86( 65.06%)d 0.00( 0.04%) 0.0000 -0.5907 0.0061 -0.0010 -0.0170 -0.0317 -0.8057 -0.0150 0.0000 0.0000 0.0021 0.0000 0.0000 0.0163 0.0111 212. (0.10374) BD*( 2) C 4 - C 5 ( 57.19%) 0.7563* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0096 0.0000 -0.0090 -0.0195 0.0000 0.0000 ( 42.81%) -0.6543* C 5 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 0.9997 -0.0180 0.0000 -0.0102 0.0133 0.0000 0.0000 213. (0.00561) BD*( 1) C 4 - H 13 ( 38.39%) 0.6196* C 4 s( 30.29%)p 2.30( 69.65%)d 0.00( 0.06%) 0.0004 -0.5502 -0.0106 0.0013 -0.7218 0.0057 -0.4189 0.0109 -0.0000 -0.0000 -0.0178 -0.0000 -0.0000 -0.0093 0.0136 ( 61.61%) -0.7849* H 13 s(100.00%) -1.0000 -0.0008 214. (0.00669) BD*( 1) C 5 - C 6 ( 49.47%) 0.7033* C 5 s( 34.86%)p 1.87( 65.10%)d 0.00( 0.04%) 0.0000 -0.5904 0.0070 -0.0004 0.6894 -0.0008 0.4177 0.0356 -0.0000 -0.0000 -0.0142 -0.0000 -0.0000 -0.0099 0.0115 ( 50.53%) -0.7108* C 6 s( 34.83%)p 1.87( 65.12%)d 0.00( 0.05%) 0.0000 -0.5901 0.0090 -0.0001 -0.7062 -0.0308 -0.3889 0.0172 -0.0000 -0.0000 -0.0155 -0.0000 -0.0000 -0.0069 0.0140 215. (0.00517) BD*( 1) C 5 - H 12 ( 37.92%) 0.6158* C 5 s( 30.20%)p 2.31( 69.75%)d 0.00( 0.06%) 0.0003 -0.5494 -0.0114 0.0009 -0.7231 0.0102 0.4177 -0.0066 -0.0000 -0.0000 0.0178 -0.0000 -0.0000 -0.0098 0.0120 ( 62.08%) -0.7879* H 12 s(100.00%) -1.0000 -0.0016 216. (0.00672) BD*( 1) C 6 - C 7 ( 50.62%) 0.7115* C 6 s( 34.81%)p 1.87( 65.15%)d 0.00( 0.05%) -0.0000 0.5899 -0.0089 0.0002 -0.7064 -0.0306 0.3889 -0.0173 0.0000 0.0000 -0.0154 0.0000 0.0000 0.0067 -0.0138 ( 49.38%) -0.7027* C 7 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) -0.0000 0.5904 -0.0066 0.0005 0.6892 -0.0017 -0.4179 -0.0352 0.0000 0.0000 -0.0139 0.0000 0.0000 0.0098 -0.0111 217. (0.00533) BD*( 1) C 6 - H 11 ( 38.64%) 0.6216* C 6 s( 30.30%)p 2.30( 69.64%)d 0.00( 0.06%) -0.0003 0.5504 0.0102 -0.0014 -0.0001 -0.0001 -0.8344 0.0113 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0202 -0.0146 ( 61.36%) -0.7833* H 11 s(100.00%) 1.0000 -0.0002 218. (0.00667) BD*( 1) C 7 - C 8 ( 49.83%) 0.7059* C 7 s( 34.90%)p 1.86( 65.06%)d 0.00( 0.04%) 0.0000 -0.5907 0.0065 -0.0009 0.0169 0.0314 -0.8057 -0.0146 -0.0000 -0.0000 -0.0019 -0.0000 -0.0000 0.0165 0.0109 ( 50.17%) -0.7083* C 8 s( 35.06%)p 1.85( 64.90%)d 0.00( 0.04%) 0.0001 -0.5920 0.0104 0.0002 0.0176 0.0304 0.8047 0.0153 -0.0000 -0.0000 0.0026 -0.0000 -0.0000 0.0155 0.0124 219. (0.10616) BD*( 2) C 7 - C 8 ( 40.46%) 0.6361* C 7 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 -0.9997 0.0186 -0.0000 -0.0101 -0.0126 -0.0000 -0.0000 ( 59.54%) -0.7716* C 8 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 0.0048 -0.0000 -0.0085 0.0204 -0.0000 -0.0000 220. (0.00518) BD*( 1) C 7 - H 10 ( 37.84%) 0.6151* C 7 s( 30.19%)p 2.31( 69.75%)d 0.00( 0.06%) -0.0003 0.5494 0.0120 -0.0007 -0.7232 0.0110 -0.4175 0.0064 -0.0000 -0.0000 0.0177 -0.0000 -0.0000 0.0100 -0.0117 ( 62.16%) -0.7884* H 10 s(100.00%) 1.0000 0.0018 221. (0.00703) BD*( 1) C 8 - H 9 ( 38.85%) 0.6233* C 8 s( 30.41%)p 2.29( 69.53%)d 0.00( 0.06%) -0.0003 0.5514 0.0096 -0.0019 -0.7192 0.0016 0.4216 -0.0165 -0.0000 -0.0000 -0.0178 -0.0000 -0.0000 0.0091 -0.0142 ( 61.15%) -0.7820* H 9 s(100.00%) 1.0000 0.0006 222. (0.00881) BD*( 1) C 15 - C 16 ( 48.87%) 0.6991* C 15 s( 34.72%)p 1.88( 65.24%)d 0.00( 0.04%) 0.0001 -0.5892 0.0051 -0.0002 0.7056 0.0138 -0.3927 0.0098 -0.0000 -0.0000 0.0152 -0.0000 -0.0000 -0.0074 0.0123 ( 51.13%) -0.7150* C 16 s( 34.87%)p 1.87( 65.08%)d 0.00( 0.05%) 0.0000 -0.5905 0.0066 -0.0013 -0.6909 0.0016 0.4157 0.0237 -0.0000 -0.0000 0.0151 -0.0000 -0.0000 -0.0099 0.0142 223. (0.00971) BD*( 1) C 15 - C 20 ( 48.95%) 0.6996* C 15 s( 34.59%)p 1.89( 65.37%)d 0.00( 0.05%) 0.0002 -0.5881 0.0039 -0.0005 -0.7080 -0.0120 -0.3902 0.0050 -0.0000 -0.0000 -0.0152 -0.0000 -0.0000 -0.0079 0.0128 ( 51.05%) -0.7145* C 20 s( 34.46%)p 1.90( 65.48%)d 0.00( 0.05%) 0.0000 -0.5870 0.0061 -0.0016 0.6936 0.0008 0.4163 0.0196 -0.0000 -0.0000 -0.0151 -0.0000 -0.0000 -0.0093 0.0150 224. (0.00642) BD*( 1) C 16 - C 17 ( 50.16%) 0.7082* C 16 s( 34.79%)p 1.87( 65.17%)d 0.00( 0.04%) -0.0001 0.5897 -0.0098 -0.0006 -0.0185 -0.0316 0.8063 0.0146 0.0000 0.0000 0.0027 0.0000 0.0000 -0.0158 -0.0118 ( 49.84%) -0.7060* C 17 s( 34.90%)p 1.86( 65.06%)d 0.00( 0.04%) -0.0000 0.5907 -0.0061 0.0010 -0.0170 -0.0317 -0.8057 -0.0150 0.0000 0.0000 -0.0021 0.0000 0.0000 -0.0163 -0.0111 225. (0.10374) BD*( 2) C 16 - C 17 ( 57.19%) 0.7563* C 16 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 -0.0096 0.0000 0.0090 0.0195 0.0000 0.0000 ( 42.81%) -0.6543* C 17 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 0.9997 -0.0180 0.0000 0.0102 -0.0133 0.0000 0.0000 226. (0.00561) BD*( 1) C 16 - H 25 ( 38.39%) 0.6196* C 16 s( 30.29%)p 2.30( 69.65%)d 0.00( 0.06%) -0.0004 0.5502 0.0106 -0.0013 -0.7218 0.0057 -0.4189 0.0109 -0.0000 -0.0000 0.0178 -0.0000 -0.0000 0.0093 -0.0136 ( 61.61%) -0.7849* H 25 s(100.00%) 1.0000 0.0008 227. (0.00669) BD*( 1) C 17 - C 18 ( 49.47%) 0.7033* C 17 s( 34.86%)p 1.87( 65.10%)d 0.00( 0.04%) 0.0000 -0.5904 0.0070 -0.0004 -0.6894 0.0008 -0.4177 -0.0356 -0.0000 -0.0000 -0.0142 -0.0000 -0.0000 -0.0099 0.0115 ( 50.53%) -0.7108* C 18 s( 34.83%)p 1.87( 65.12%)d 0.00( 0.05%) 0.0000 -0.5901 0.0090 -0.0001 0.7062 0.0308 0.3889 -0.0172 -0.0000 -0.0000 -0.0155 -0.0000 -0.0000 -0.0069 0.0140 228. (0.00517) BD*( 1) C 17 - H 24 ( 37.92%) 0.6158* C 17 s( 30.20%)p 2.31( 69.75%)d 0.00( 0.06%) -0.0003 0.5494 0.0114 -0.0009 -0.7231 0.0102 0.4177 -0.0066 -0.0000 -0.0000 -0.0178 -0.0000 -0.0000 0.0098 -0.0120 ( 62.08%) -0.7879* H 24 s(100.00%) 1.0000 0.0016 229. (0.00672) BD*( 1) C 18 - C 19 ( 50.62%) 0.7115* C 18 s( 34.81%)p 1.87( 65.15%)d 0.00( 0.05%) -0.0000 0.5899 -0.0089 0.0002 0.7064 0.0306 -0.3889 0.0173 0.0000 0.0000 -0.0154 0.0000 0.0000 0.0067 -0.0138 ( 49.38%) -0.7027* C 19 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) -0.0000 0.5904 -0.0066 0.0005 -0.6892 0.0017 0.4179 0.0352 0.0000 0.0000 -0.0139 0.0000 0.0000 0.0098 -0.0111 230. (0.00533) BD*( 1) C 18 - H 23 ( 38.64%) 0.6216* C 18 s( 30.30%)p 2.30( 69.64%)d 0.00( 0.06%) 0.0003 -0.5504 -0.0102 0.0014 -0.0001 -0.0001 -0.8344 0.0113 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0202 0.0146 ( 61.36%) -0.7833* H 23 s(100.00%) -1.0000 0.0002 231. (0.00667) BD*( 1) C 19 - C 20 ( 49.83%) 0.7059* C 19 s( 34.90%)p 1.86( 65.06%)d 0.00( 0.04%) -0.0000 0.5907 -0.0065 0.0009 0.0169 0.0314 -0.8057 -0.0146 -0.0000 -0.0000 0.0019 -0.0000 -0.0000 -0.0165 -0.0109 ( 50.17%) -0.7083* C 20 s( 35.06%)p 1.85( 64.90%)d 0.00( 0.04%) -0.0001 0.5920 -0.0104 -0.0002 0.0176 0.0304 0.8047 0.0153 -0.0000 -0.0000 -0.0026 -0.0000 -0.0000 -0.0155 -0.0124 232. (0.10616) BD*( 2) C 19 - C 20 ( 40.46%) 0.6361* 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 -0.9997 0.0186 -0.0000 0.0101 0.0126 -0.0000 -0.0000 ( 59.54%) -0.7716* C 20 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 0.0048 -0.0000 0.0085 -0.0204 -0.0000 -0.0000 233. (0.00518) BD*( 1) C 19 - H 22 ( 37.84%) 0.6151* C 19 s( 30.19%)p 2.31( 69.75%)d 0.00( 0.06%) 0.0003 -0.5494 -0.0120 0.0007 -0.7232 0.0110 -0.4175 0.0064 -0.0000 -0.0000 -0.0177 -0.0000 -0.0000 -0.0100 0.0117 ( 62.16%) -0.7884* H 22 s(100.00%) -1.0000 -0.0018 234. (0.00703) BD*( 1) C 20 - H 21 ( 38.85%) 0.6233* C 20 s( 30.41%)p 2.29( 69.53%)d 0.00( 0.06%) 0.0003 -0.5514 -0.0096 0.0019 -0.7192 0.0016 0.4216 -0.0165 -0.0000 -0.0000 0.0178 -0.0000 -0.0000 -0.0091 0.0142 ( 61.15%) -0.7820* H 21 s(100.00%) -1.0000 -0.0006 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 - C 15 90.0 90.0 90.0 93.2 3.2 -- -- -- 3. BD ( 1) C 1 - H 26 90.0 210.0 90.0 207.6 2.4 -- -- -- 4. BD ( 1) C 2 - C 3 90.0 270.0 90.0 273.2 3.2 -- -- -- 5. BD ( 1) C 2 - H 14 90.0 30.0 90.0 27.6 2.4 -- -- -- 6. BD ( 1) C 3 - C 4 90.0 330.0 90.0 332.0 2.0 90.0 147.5 2.5 7. BD ( 1) C 3 - C 8 90.0 210.0 90.0 208.1 1.9 90.0 32.1 2.1 8. BD ( 1) C 4 - C 5 90.0 270.0 90.0 273.5 3.5 90.0 86.6 3.4 9. BD ( 2) C 4 - C 5 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 11. BD ( 1) C 5 - C 6 90.0 210.0 90.0 213.4 3.4 90.0 26.8 3.2 13. BD ( 1) C 6 - C 7 90.0 150.0 90.0 153.2 3.2 90.0 326.6 3.4 15. BD ( 1) C 7 - C 8 90.0 90.0 90.0 93.4 3.4 90.0 266.6 3.4 16. BD ( 2) C 7 - C 8 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 19. BD ( 1) C 15 - C 16 90.0 150.0 90.0 152.0 2.0 90.0 327.5 2.5 20. BD ( 1) C 15 - C 20 90.0 30.0 90.0 28.1 1.9 90.0 212.1 2.1 21. BD ( 1) C 16 - C 17 90.0 90.0 90.0 93.5 3.5 90.0 266.6 3.4 22. BD ( 2) C 16 - C 17 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 24. BD ( 1) C 17 - C 18 90.0 30.0 90.0 33.4 3.4 90.0 206.8 3.2 26. BD ( 1) C 18 - C 19 90.0 330.0 90.0 333.2 3.2 90.0 146.6 3.4 28. BD ( 1) C 19 - C 20 90.0 270.0 90.0 273.4 3.4 90.0 86.6 3.4 29. BD ( 2) C 19 - C 20 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 46. LP*( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 47. LP*( 1) C 2 -- -- 0.0 0.0 -- -- -- -- 48. LP ( 1) C 3 -- -- 0.0 0.0 -- -- -- -- 49. LP*( 1) C 6 -- -- 0.0 0.0 -- -- -- -- 50. LP ( 1) C 15 -- -- 0.0 0.0 -- -- -- -- 51. LP*( 1) C 18 -- -- 0.0 0.0 -- -- -- -- 212. BD*( 2) C 4 - C 5 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 219. BD*( 2) C 7 - C 8 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 225. BD*( 2) C 16 - C 17 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 232. BD*( 2) C 19 - C 20 90.0 270.0 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: 0.25 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 / 72. RY*( 1) C 3 1.08 1.93 0.058 1. BD ( 1) C 1 - C 2 / 73. RY*( 2) C 3 0.28 2.03 0.030 1. BD ( 1) C 1 - C 2 /138. RY*( 1) C 15 1.08 1.93 0.058 1. BD ( 1) C 1 - C 2 /139. RY*( 2) C 15 0.28 2.03 0.030 1. BD ( 1) C 1 - C 2 /205. BD*( 1) C 1 - C 15 1.03 1.18 0.044 1. BD ( 1) C 1 - C 2 /206. BD*( 1) C 1 - H 26 0.99 1.22 0.044 1. BD ( 1) C 1 - C 2 /207. BD*( 1) C 2 - C 3 1.03 1.18 0.044 1. BD ( 1) C 1 - C 2 /208. BD*( 1) C 2 - H 14 0.99 1.22 0.044 1. BD ( 1) C 1 - C 2 /209. BD*( 1) C 3 - C 4 0.75 1.30 0.039 1. BD ( 1) C 1 - C 2 /222. BD*( 1) C 15 - C 16 0.75 1.30 0.039 2. BD ( 1) C 1 - C 15 / 62. RY*( 1) C 2 0.78 1.79 0.047 2. BD ( 1) C 1 - C 15 /148. RY*( 1) C 16 0.61 1.87 0.043 2. BD ( 1) C 1 - C 15 /188. RY*( 1) C 20 0.41 1.87 0.035 2. BD ( 1) C 1 - C 15 /204. BD*( 1) C 1 - C 2 1.07 1.32 0.048 2. BD ( 1) C 1 - C 15 /207. BD*( 1) C 2 - C 3 2.07 1.02 0.058 2. BD ( 1) C 1 - C 15 /222. BD*( 1) C 15 - C 16 0.63 1.14 0.034 2. BD ( 1) C 1 - C 15 /223. BD*( 1) C 15 - C 20 0.67 1.14 0.035 2. BD ( 1) C 1 - C 15 /224. BD*( 1) C 16 - C 17 1.12 1.14 0.045 2. BD ( 1) C 1 - C 15 /231. BD*( 1) C 19 - C 20 1.04 1.14 0.044 3. BD ( 1) C 1 - H 26 / 63. RY*( 2) C 2 0.72 1.50 0.042 3. BD ( 1) C 1 - H 26 /138. RY*( 1) C 15 0.66 1.69 0.042 3. BD ( 1) C 1 - H 26 /204. BD*( 1) C 1 - C 2 1.13 1.25 0.048 3. BD ( 1) C 1 - H 26 /208. BD*( 1) C 2 - H 14 2.44 0.99 0.062 3. BD ( 1) C 1 - H 26 /221. BD*( 1) C 8 - H 9 0.53 0.99 0.029 3. BD ( 1) C 1 - H 26 /223. BD*( 1) C 15 - C 20 1.18 1.07 0.045 4. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 1 0.78 1.79 0.047 4. BD ( 1) C 2 - C 3 / 82. RY*( 1) C 4 0.61 1.87 0.043 4. BD ( 1) C 2 - C 3 /122. RY*( 1) C 8 0.41 1.87 0.035 4. BD ( 1) C 2 - C 3 /204. BD*( 1) C 1 - C 2 1.07 1.32 0.048 4. BD ( 1) C 2 - C 3 /205. BD*( 1) C 1 - C 15 2.07 1.02 0.058 4. BD ( 1) C 2 - C 3 /209. BD*( 1) C 3 - C 4 0.63 1.14 0.034 4. BD ( 1) C 2 - C 3 /210. BD*( 1) C 3 - C 8 0.67 1.14 0.035 4. BD ( 1) C 2 - C 3 /211. BD*( 1) C 4 - C 5 1.12 1.14 0.045 4. BD ( 1) C 2 - C 3 /218. BD*( 1) C 7 - C 8 1.04 1.14 0.044 5. BD ( 1) C 2 - H 14 / 53. RY*( 2) C 1 0.72 1.50 0.042 5. BD ( 1) C 2 - H 14 / 72. RY*( 1) C 3 0.66 1.69 0.042 5. BD ( 1) C 2 - H 14 /204. BD*( 1) C 1 - C 2 1.13 1.25 0.048 5. BD ( 1) C 2 - H 14 /206. BD*( 1) C 1 - H 26 2.44 0.99 0.062 5. BD ( 1) C 2 - H 14 /210. BD*( 1) C 3 - C 8 1.18 1.07 0.045 5. BD ( 1) C 2 - H 14 /234. BD*( 1) C 20 - H 21 0.53 0.99 0.029 6. BD ( 1) C 3 - C 4 / 62. RY*( 1) C 2 0.59 1.87 0.042 6. BD ( 1) C 3 - C 4 / 92. RY*( 1) C 5 0.41 1.93 0.035 6. BD ( 1) C 3 - C 4 / 93. RY*( 2) C 5 0.67 1.39 0.039 6. BD ( 1) C 3 - C 4 /123. RY*( 2) C 8 0.35 1.54 0.029 6. BD ( 1) C 3 - C 4 /204. BD*( 1) C 1 - C 2 0.34 1.41 0.028 6. BD ( 1) C 3 - C 4 /207. BD*( 1) C 2 - C 3 0.67 1.10 0.034 6. BD ( 1) C 3 - C 4 /210. BD*( 1) C 3 - C 8 1.46 1.23 0.053 6. BD ( 1) C 3 - C 4 /211. BD*( 1) C 4 - C 5 0.97 1.22 0.043 6. BD ( 1) C 3 - C 4 /213. BD*( 1) C 4 - H 13 0.48 1.14 0.030 6. BD ( 1) C 3 - C 4 /215. BD*( 1) C 5 - H 12 0.97 1.15 0.042 6. BD ( 1) C 3 - C 4 /221. BD*( 1) C 8 - H 9 0.97 1.15 0.042 7. BD ( 1) C 3 - C 8 / 62. RY*( 1) C 2 0.35 1.87 0.032 7. BD ( 1) C 3 - C 8 / 83. RY*( 2) C 4 0.31 1.45 0.027 7. BD ( 1) C 3 - C 8 /112. RY*( 1) C 7 0.40 1.92 0.035 7. BD ( 1) C 3 - C 8 /113. RY*( 2) C 7 0.66 1.39 0.038 7. BD ( 1) C 3 - C 8 /207. BD*( 1) C 2 - C 3 0.71 1.10 0.035 7. BD ( 1) C 3 - C 8 /208. BD*( 1) C 2 - H 14 0.54 1.15 0.031 7. BD ( 1) C 3 - C 8 /209. BD*( 1) C 3 - C 4 1.45 1.23 0.053 7. BD ( 1) C 3 - C 8 /213. BD*( 1) C 4 - H 13 0.93 1.14 0.041 7. BD ( 1) C 3 - C 8 /218. BD*( 1) C 7 - C 8 1.08 1.22 0.046 7. BD ( 1) C 3 - C 8 /220. BD*( 1) C 7 - H 10 0.95 1.15 0.042 7. BD ( 1) C 3 - C 8 /221. BD*( 1) C 8 - H 9 0.53 1.15 0.031 8. BD ( 1) C 4 - C 5 / 72. RY*( 1) C 3 0.40 1.84 0.034 8. BD ( 1) C 4 - C 5 / 73. RY*( 2) C 3 0.83 1.95 0.051 8. BD ( 1) C 4 - C 5 /102. RY*( 1) C 6 0.32 1.93 0.031 8. BD ( 1) C 4 - C 5 /103. RY*( 2) C 6 0.63 1.38 0.037 8. BD ( 1) C 4 - C 5 /207. BD*( 1) C 2 - C 3 1.51 1.09 0.051 8. BD ( 1) C 4 - C 5 /209. BD*( 1) C 3 - C 4 1.08 1.22 0.046 8. BD ( 1) C 4 - C 5 /213. BD*( 1) C 4 - H 13 0.49 1.14 0.030 8. BD ( 1) C 4 - C 5 /214. BD*( 1) C 5 - C 6 0.90 1.21 0.042 8. BD ( 1) C 4 - C 5 /215. BD*( 1) C 5 - H 12 0.45 1.14 0.029 8. BD ( 1) C 4 - C 5 /217. BD*( 1) C 6 - H 11 1.02 1.14 0.043 9. BD ( 2) C 4 - C 5 / 48. LP ( 1) C 3 19.03 0.14 0.079 9. BD ( 2) C 4 - C 5 / 49. LP*( 1) C 6 28.14 0.16 0.094 9. BD ( 2) C 4 - C 5 /105. RY*( 4) C 6 0.65 0.99 0.035 10. BD ( 1) C 4 - H 13 / 73. RY*( 2) C 3 0.67 1.80 0.044 10. BD ( 1) C 4 - H 13 / 92. RY*( 1) C 5 0.53 1.77 0.039 10. BD ( 1) C 4 - H 13 /209. BD*( 1) C 3 - C 4 0.41 1.07 0.027 10. BD ( 1) C 4 - H 13 /210. BD*( 1) C 3 - C 8 1.95 1.07 0.058 10. BD ( 1) C 4 - H 13 /211. BD*( 1) C 4 - C 5 0.32 1.06 0.023 10. BD ( 1) C 4 - H 13 /214. BD*( 1) C 5 - C 6 1.55 1.06 0.051 11. BD ( 1) C 5 - C 6 / 82. RY*( 1) C 4 0.37 1.95 0.034 11. BD ( 1) C 5 - C 6 / 83. RY*( 2) C 4 0.60 1.44 0.037 11. BD ( 1) C 5 - C 6 /112. RY*( 1) C 7 0.31 1.92 0.031 11. BD ( 1) C 5 - C 6 /113. RY*( 2) C 7 0.71 1.38 0.040 11. BD ( 1) C 5 - C 6 /211. BD*( 1) C 4 - C 5 0.94 1.22 0.043 11. BD ( 1) C 5 - C 6 /213. BD*( 1) C 4 - H 13 1.05 1.14 0.044 11. BD ( 1) C 5 - C 6 /215. BD*( 1) C 5 - H 12 0.44 1.14 0.028 11. BD ( 1) C 5 - C 6 /216. BD*( 1) C 6 - C 7 0.91 1.22 0.042 11. BD ( 1) C 5 - C 6 /217. BD*( 1) C 6 - H 11 0.45 1.14 0.029 11. BD ( 1) C 5 - C 6 /220. BD*( 1) C 7 - H 10 1.02 1.14 0.043 12. BD ( 1) C 5 - H 12 / 82. RY*( 1) C 4 0.52 1.80 0.039 12. BD ( 1) C 5 - H 12 /102. RY*( 1) C 6 0.53 1.78 0.039 12. BD ( 1) C 5 - H 12 /209. BD*( 1) C 3 - C 4 1.62 1.07 0.053 12. BD ( 1) C 5 - H 12 /211. BD*( 1) C 4 - C 5 0.30 1.07 0.022 12. BD ( 1) C 5 - H 12 /214. BD*( 1) C 5 - C 6 0.26 1.07 0.021 12. BD ( 1) C 5 - H 12 /216. BD*( 1) C 6 - C 7 1.61 1.07 0.052 13. BD ( 1) C 6 - C 7 / 92. RY*( 1) C 5 0.32 1.92 0.031 13. BD ( 1) C 6 - C 7 / 93. RY*( 2) C 5 0.70 1.38 0.039 13. BD ( 1) C 6 - C 7 /122. RY*( 1) C 8 0.47 1.95 0.038 13. BD ( 1) C 6 - C 7 /123. RY*( 2) C 8 0.49 1.53 0.035 13. BD ( 1) C 6 - C 7 /214. BD*( 1) C 5 - C 6 0.91 1.22 0.042 13. BD ( 1) C 6 - C 7 /215. BD*( 1) C 5 - H 12 1.02 1.14 0.043 13. BD ( 1) C 6 - C 7 /217. BD*( 1) C 6 - H 11 0.46 1.14 0.029 13. BD ( 1) C 6 - C 7 /218. BD*( 1) C 7 - C 8 0.94 1.22 0.043 13. BD ( 1) C 6 - C 7 /220. BD*( 1) C 7 - H 10 0.44 1.14 0.028 13. BD ( 1) C 6 - C 7 /221. BD*( 1) C 8 - H 9 1.08 1.14 0.044 14. BD ( 1) C 6 - H 11 / 92. RY*( 1) C 5 0.54 1.77 0.039 14. BD ( 1) C 6 - H 11 /112. RY*( 1) C 7 0.54 1.77 0.039 14. BD ( 1) C 6 - H 11 /211. BD*( 1) C 4 - C 5 1.62 1.06 0.052 14. BD ( 1) C 6 - H 11 /214. BD*( 1) C 5 - C 6 0.29 1.06 0.022 14. BD ( 1) C 6 - H 11 /216. BD*( 1) C 6 - C 7 0.29 1.06 0.022 14. BD ( 1) C 6 - H 11 /218. BD*( 1) C 7 - C 8 1.62 1.07 0.052 15. BD ( 1) C 7 - C 8 / 72. RY*( 1) C 3 1.07 1.85 0.056 15. BD ( 1) C 7 - C 8 /102. RY*( 1) C 6 0.32 1.93 0.032 15. BD ( 1) C 7 - C 8 /103. RY*( 2) C 6 0.62 1.38 0.037 15. BD ( 1) C 7 - C 8 /207. BD*( 1) C 2 - C 3 1.53 1.09 0.052 15. BD ( 1) C 7 - C 8 /210. BD*( 1) C 3 - C 8 1.20 1.22 0.048 15. BD ( 1) C 7 - C 8 /216. BD*( 1) C 6 - C 7 0.90 1.21 0.042 15. BD ( 1) C 7 - C 8 /217. BD*( 1) C 6 - H 11 1.02 1.14 0.043 15. BD ( 1) C 7 - C 8 /220. BD*( 1) C 7 - H 10 0.44 1.14 0.028 15. BD ( 1) C 7 - C 8 /221. BD*( 1) C 8 - H 9 0.58 1.14 0.033 16. BD ( 2) C 7 - C 8 / 48. LP ( 1) C 3 17.87 0.14 0.076 16. BD ( 2) C 7 - C 8 / 49. LP*( 1) C 6 29.84 0.16 0.097 16. BD ( 2) C 7 - C 8 / 76. RY*( 5) C 3 0.29 1.44 0.028 16. BD ( 2) C 7 - C 8 /105. RY*( 4) C 6 0.65 0.99 0.035 17. BD ( 1) C 7 - H 10 /102. RY*( 1) C 6 0.53 1.78 0.039 17. BD ( 1) C 7 - H 10 /122. RY*( 1) C 8 0.53 1.80 0.039 17. BD ( 1) C 7 - H 10 /210. BD*( 1) C 3 - C 8 1.66 1.07 0.053 17. BD ( 1) C 7 - H 10 /214. BD*( 1) C 5 - C 6 1.60 1.07 0.052 17. BD ( 1) C 7 - H 10 /216. BD*( 1) C 6 - C 7 0.27 1.07 0.021 17. BD ( 1) C 7 - H 10 /218. BD*( 1) C 7 - C 8 0.30 1.07 0.023 18. BD ( 1) C 8 - H 9 / 73. RY*( 2) C 3 0.73 1.80 0.046 18. BD ( 1) C 8 - H 9 /112. RY*( 1) C 7 0.59 1.77 0.041 18. BD ( 1) C 8 - H 9 /206. BD*( 1) C 1 - H 26 0.68 0.99 0.033 18. BD ( 1) C 8 - H 9 /209. BD*( 1) C 3 - C 4 1.87 1.07 0.057 18. BD ( 1) C 8 - H 9 /210. BD*( 1) C 3 - C 8 0.49 1.07 0.029 18. BD ( 1) C 8 - H 9 /216. BD*( 1) C 6 - C 7 1.50 1.07 0.051 18. BD ( 1) C 8 - H 9 /218. BD*( 1) C 7 - C 8 0.31 1.07 0.023 19. BD ( 1) C 15 - C 16 / 52. RY*( 1) C 1 0.59 1.87 0.042 19. BD ( 1) C 15 - C 16 /158. RY*( 1) C 17 0.41 1.93 0.035 19. BD ( 1) C 15 - C 16 /159. RY*( 2) C 17 0.67 1.39 0.039 19. BD ( 1) C 15 - C 16 /189. RY*( 2) C 20 0.35 1.54 0.029 19. BD ( 1) C 15 - C 16 /204. BD*( 1) C 1 - C 2 0.34 1.41 0.028 19. BD ( 1) C 15 - C 16 /205. BD*( 1) C 1 - C 15 0.67 1.10 0.034 19. BD ( 1) C 15 - C 16 /223. BD*( 1) C 15 - C 20 1.46 1.23 0.053 19. BD ( 1) C 15 - C 16 /224. BD*( 1) C 16 - C 17 0.97 1.22 0.043 19. BD ( 1) C 15 - C 16 /226. BD*( 1) C 16 - H 25 0.48 1.14 0.030 19. BD ( 1) C 15 - C 16 /228. BD*( 1) C 17 - H 24 0.97 1.15 0.042 19. BD ( 1) C 15 - C 16 /234. BD*( 1) C 20 - H 21 0.97 1.15 0.042 20. BD ( 1) C 15 - C 20 / 52. RY*( 1) C 1 0.35 1.87 0.032 20. BD ( 1) C 15 - C 20 /149. RY*( 2) C 16 0.31 1.45 0.027 20. BD ( 1) C 15 - C 20 /178. RY*( 1) C 19 0.40 1.92 0.035 20. BD ( 1) C 15 - C 20 /179. RY*( 2) C 19 0.66 1.39 0.038 20. BD ( 1) C 15 - C 20 /205. BD*( 1) C 1 - C 15 0.71 1.10 0.035 20. BD ( 1) C 15 - C 20 /206. BD*( 1) C 1 - H 26 0.54 1.15 0.031 20. BD ( 1) C 15 - C 20 /222. BD*( 1) C 15 - C 16 1.45 1.23 0.053 20. BD ( 1) C 15 - C 20 /226. BD*( 1) C 16 - H 25 0.93 1.14 0.041 20. BD ( 1) C 15 - C 20 /231. BD*( 1) C 19 - C 20 1.08 1.22 0.046 20. BD ( 1) C 15 - C 20 /233. BD*( 1) C 19 - H 22 0.95 1.15 0.042 20. BD ( 1) C 15 - C 20 /234. BD*( 1) C 20 - H 21 0.53 1.15 0.031 21. BD ( 1) C 16 - C 17 /138. RY*( 1) C 15 0.40 1.84 0.034 21. BD ( 1) C 16 - C 17 /139. RY*( 2) C 15 0.83 1.95 0.051 21. BD ( 1) C 16 - C 17 /168. RY*( 1) C 18 0.32 1.93 0.031 21. BD ( 1) C 16 - C 17 /169. RY*( 2) C 18 0.63 1.38 0.037 21. BD ( 1) C 16 - C 17 /205. BD*( 1) C 1 - C 15 1.51 1.09 0.051 21. BD ( 1) C 16 - C 17 /222. BD*( 1) C 15 - C 16 1.08 1.22 0.046 21. BD ( 1) C 16 - C 17 /226. BD*( 1) C 16 - H 25 0.49 1.14 0.030 21. BD ( 1) C 16 - C 17 /227. BD*( 1) C 17 - C 18 0.90 1.21 0.042 21. BD ( 1) C 16 - C 17 /228. BD*( 1) C 17 - H 24 0.45 1.14 0.029 21. BD ( 1) C 16 - C 17 /230. BD*( 1) C 18 - H 23 1.02 1.14 0.043 22. BD ( 2) C 16 - C 17 / 50. LP ( 1) C 15 19.03 0.14 0.079 22. BD ( 2) C 16 - C 17 / 51. LP*( 1) C 18 28.14 0.16 0.094 22. BD ( 2) C 16 - C 17 /171. RY*( 4) C 18 0.65 0.99 0.035 23. BD ( 1) C 16 - H 25 /139. RY*( 2) C 15 0.67 1.80 0.044 23. BD ( 1) C 16 - H 25 /158. RY*( 1) C 17 0.53 1.77 0.039 23. BD ( 1) C 16 - H 25 /222. BD*( 1) C 15 - C 16 0.41 1.07 0.027 23. BD ( 1) C 16 - H 25 /223. BD*( 1) C 15 - C 20 1.95 1.07 0.058 23. BD ( 1) C 16 - H 25 /224. BD*( 1) C 16 - C 17 0.32 1.06 0.023 23. BD ( 1) C 16 - H 25 /227. BD*( 1) C 17 - C 18 1.55 1.06 0.051 24. BD ( 1) C 17 - C 18 /148. RY*( 1) C 16 0.37 1.95 0.034 24. BD ( 1) C 17 - C 18 /149. RY*( 2) C 16 0.60 1.44 0.037 24. BD ( 1) C 17 - C 18 /178. RY*( 1) C 19 0.31 1.92 0.031 24. BD ( 1) C 17 - C 18 /179. RY*( 2) C 19 0.71 1.38 0.040 24. BD ( 1) C 17 - C 18 /224. BD*( 1) C 16 - C 17 0.94 1.22 0.043 24. BD ( 1) C 17 - C 18 /226. BD*( 1) C 16 - H 25 1.05 1.14 0.044 24. BD ( 1) C 17 - C 18 /228. BD*( 1) C 17 - H 24 0.44 1.14 0.028 24. BD ( 1) C 17 - C 18 /229. BD*( 1) C 18 - C 19 0.91 1.22 0.042 24. BD ( 1) C 17 - C 18 /230. BD*( 1) C 18 - H 23 0.45 1.14 0.029 24. BD ( 1) C 17 - C 18 /233. BD*( 1) C 19 - H 22 1.02 1.14 0.043 25. BD ( 1) C 17 - H 24 /148. RY*( 1) C 16 0.52 1.80 0.039 25. BD ( 1) C 17 - H 24 /168. RY*( 1) C 18 0.53 1.78 0.039 25. BD ( 1) C 17 - H 24 /222. BD*( 1) C 15 - C 16 1.62 1.07 0.053 25. BD ( 1) C 17 - H 24 /224. BD*( 1) C 16 - C 17 0.30 1.07 0.022 25. BD ( 1) C 17 - H 24 /227. BD*( 1) C 17 - C 18 0.26 1.07 0.021 25. BD ( 1) C 17 - H 24 /229. BD*( 1) C 18 - C 19 1.61 1.07 0.052 26. BD ( 1) C 18 - C 19 /158. RY*( 1) C 17 0.32 1.92 0.031 26. BD ( 1) C 18 - C 19 /159. RY*( 2) C 17 0.70 1.38 0.039 26. BD ( 1) C 18 - C 19 /188. RY*( 1) C 20 0.47 1.95 0.038 26. BD ( 1) C 18 - C 19 /189. RY*( 2) C 20 0.49 1.53 0.035 26. BD ( 1) C 18 - C 19 /227. BD*( 1) C 17 - C 18 0.91 1.22 0.042 26. BD ( 1) C 18 - C 19 /228. BD*( 1) C 17 - H 24 1.02 1.14 0.043 26. BD ( 1) C 18 - C 19 /230. BD*( 1) C 18 - H 23 0.46 1.14 0.029 26. BD ( 1) C 18 - C 19 /231. BD*( 1) C 19 - C 20 0.94 1.22 0.043 26. BD ( 1) C 18 - C 19 /233. BD*( 1) C 19 - H 22 0.44 1.14 0.028 26. BD ( 1) C 18 - C 19 /234. BD*( 1) C 20 - H 21 1.08 1.14 0.044 27. BD ( 1) C 18 - H 23 /158. RY*( 1) C 17 0.54 1.77 0.039 27. BD ( 1) C 18 - H 23 /178. RY*( 1) C 19 0.54 1.77 0.039 27. BD ( 1) C 18 - H 23 /224. BD*( 1) C 16 - C 17 1.62 1.06 0.052 27. BD ( 1) C 18 - H 23 /227. BD*( 1) C 17 - C 18 0.29 1.06 0.022 27. BD ( 1) C 18 - H 23 /229. BD*( 1) C 18 - C 19 0.29 1.06 0.022 27. BD ( 1) C 18 - H 23 /231. BD*( 1) C 19 - C 20 1.62 1.07 0.052 28. BD ( 1) C 19 - C 20 /138. RY*( 1) C 15 1.07 1.85 0.056 28. BD ( 1) C 19 - C 20 /168. RY*( 1) C 18 0.32 1.93 0.032 28. BD ( 1) C 19 - C 20 /169. RY*( 2) C 18 0.62 1.38 0.037 28. BD ( 1) C 19 - C 20 /205. BD*( 1) C 1 - C 15 1.53 1.09 0.052 28. BD ( 1) C 19 - C 20 /223. BD*( 1) C 15 - C 20 1.20 1.22 0.048 28. BD ( 1) C 19 - C 20 /229. BD*( 1) C 18 - C 19 0.90 1.21 0.042 28. BD ( 1) C 19 - C 20 /230. BD*( 1) C 18 - H 23 1.02 1.14 0.043 28. BD ( 1) C 19 - C 20 /233. BD*( 1) C 19 - H 22 0.44 1.14 0.028 28. BD ( 1) C 19 - C 20 /234. BD*( 1) C 20 - H 21 0.58 1.14 0.033 29. BD ( 2) C 19 - C 20 / 50. LP ( 1) C 15 17.87 0.14 0.076 29. BD ( 2) C 19 - C 20 / 51. LP*( 1) C 18 29.84 0.16 0.097 29. BD ( 2) C 19 - C 20 /142. RY*( 5) C 15 0.29 1.44 0.028 29. BD ( 2) C 19 - C 20 /171. RY*( 4) C 18 0.65 0.99 0.035 30. BD ( 1) C 19 - H 22 /168. RY*( 1) C 18 0.53 1.78 0.039 30. BD ( 1) C 19 - H 22 /188. RY*( 1) C 20 0.53 1.80 0.039 30. BD ( 1) C 19 - H 22 /223. BD*( 1) C 15 - C 20 1.66 1.07 0.053 30. BD ( 1) C 19 - H 22 /227. BD*( 1) C 17 - C 18 1.60 1.07 0.052 30. BD ( 1) C 19 - H 22 /229. BD*( 1) C 18 - C 19 0.27 1.07 0.021 30. BD ( 1) C 19 - H 22 /231. BD*( 1) C 19 - C 20 0.30 1.07 0.023 31. BD ( 1) C 20 - H 21 /139. RY*( 2) C 15 0.73 1.80 0.046 31. BD ( 1) C 20 - H 21 /178. RY*( 1) C 19 0.59 1.77 0.041 31. BD ( 1) C 20 - H 21 /208. BD*( 1) C 2 - H 14 0.68 0.99 0.033 31. BD ( 1) C 20 - H 21 /222. BD*( 1) C 15 - C 16 1.87 1.07 0.057 31. BD ( 1) C 20 - H 21 /223. BD*( 1) C 15 - C 20 0.49 1.07 0.029 31. BD ( 1) C 20 - H 21 /229. BD*( 1) C 18 - C 19 1.50 1.07 0.051 31. BD ( 1) C 20 - H 21 /231. BD*( 1) C 19 - C 20 0.31 1.07 0.023 32. CR ( 1) C 1 / 62. RY*( 1) C 2 0.59 11.24 0.103 32. CR ( 1) C 1 / 63. RY*( 2) C 2 0.85 11.03 0.122 32. CR ( 1) C 1 /139. RY*( 2) C 15 0.50 11.33 0.095 32. CR ( 1) C 1 /203. RY*( 1) H 26 0.25 10.74 0.066 32. CR ( 1) C 1 /204. BD*( 1) C 1 - C 2 0.80 10.77 0.117 32. CR ( 1) C 1 /207. BD*( 1) C 2 - C 3 0.44 10.47 0.086 32. CR ( 1) C 1 /208. BD*( 1) C 2 - H 14 0.44 10.52 0.086 32. CR ( 1) C 1 /223. BD*( 1) C 15 - C 20 0.26 10.59 0.066 33. CR ( 1) C 2 / 52. RY*( 1) C 1 0.59 11.24 0.103 33. CR ( 1) C 2 / 53. RY*( 2) C 1 0.85 11.03 0.122 33. CR ( 1) C 2 / 73. RY*( 2) C 3 0.50 11.33 0.095 33. CR ( 1) C 2 /137. RY*( 1) H 14 0.25 10.74 0.066 33. CR ( 1) C 2 /204. BD*( 1) C 1 - C 2 0.80 10.77 0.117 33. CR ( 1) C 2 /205. BD*( 1) C 1 - C 15 0.44 10.47 0.086 33. CR ( 1) C 2 /206. BD*( 1) C 1 - H 26 0.44 10.52 0.086 33. CR ( 1) C 2 /210. BD*( 1) C 3 - C 8 0.26 10.59 0.066 34. CR ( 1) C 3 / 63. RY*( 2) C 2 0.28 11.05 0.070 34. CR ( 1) C 3 / 83. RY*( 2) C 4 0.65 10.84 0.106 34. CR ( 1) C 3 /123. RY*( 2) C 8 0.59 10.93 0.101 34. CR ( 1) C 3 /211. BD*( 1) C 4 - C 5 0.30 10.61 0.071 34. CR ( 1) C 3 /213. BD*( 1) C 4 - H 13 0.29 10.54 0.070 34. CR ( 1) C 3 /218. BD*( 1) C 7 - C 8 0.30 10.62 0.072 34. CR ( 1) C 3 /221. BD*( 1) C 8 - H 9 0.30 10.54 0.071 35. CR ( 1) C 4 / 72. RY*( 1) C 3 1.00 11.23 0.134 35. CR ( 1) C 4 / 75. RY*( 4) C 3 0.27 11.14 0.069 35. CR ( 1) C 4 / 93. RY*( 2) C 5 0.78 10.77 0.116 35. CR ( 1) C 4 /207. BD*( 1) C 2 - C 3 0.37 10.48 0.079 35. CR ( 1) C 4 /210. BD*( 1) C 3 - C 8 0.42 10.60 0.085 35. CR ( 1) C 4 /214. BD*( 1) C 5 - C 6 0.31 10.60 0.073 35. CR ( 1) C 4 /215. BD*( 1) C 5 - H 12 0.29 10.53 0.070 36. CR ( 1) C 5 / 83. RY*( 2) C 4 0.69 10.83 0.109 36. CR ( 1) C 5 /103. RY*( 2) C 6 0.74 10.77 0.113 36. CR ( 1) C 5 /209. BD*( 1) C 3 - C 4 0.33 10.61 0.075 36. CR ( 1) C 5 /213. BD*( 1) C 4 - H 13 0.30 10.53 0.072 36. CR ( 1) C 5 /216. BD*( 1) C 6 - C 7 0.31 10.61 0.072 36. CR ( 1) C 5 /217. BD*( 1) C 6 - H 11 0.29 10.53 0.070 37. CR ( 1) C 6 / 93. RY*( 2) C 5 0.74 10.77 0.113 37. CR ( 1) C 6 /113. RY*( 2) C 7 0.72 10.77 0.111 37. CR ( 1) C 6 /211. BD*( 1) C 4 - C 5 0.32 10.60 0.073 37. CR ( 1) C 6 /215. BD*( 1) C 5 - H 12 0.30 10.53 0.071 37. CR ( 1) C 6 /218. BD*( 1) C 7 - C 8 0.32 10.61 0.074 37. CR ( 1) C 6 /220. BD*( 1) C 7 - H 10 0.30 10.53 0.071 38. CR ( 1) C 7 /103. RY*( 2) C 6 0.74 10.78 0.112 38. CR ( 1) C 7 /123. RY*( 2) C 8 0.70 10.93 0.111 38. CR ( 1) C 7 /210. BD*( 1) C 3 - C 8 0.34 10.61 0.077 38. CR ( 1) C 7 /214. BD*( 1) C 5 - C 6 0.31 10.61 0.072 38. CR ( 1) C 7 /217. BD*( 1) C 6 - H 11 0.29 10.54 0.070 38. CR ( 1) C 7 /221. BD*( 1) C 8 - H 9 0.32 10.54 0.073 39. CR ( 1) C 8 / 72. RY*( 1) C 3 0.62 11.23 0.106 39. CR ( 1) C 8 / 73. RY*( 2) C 3 0.57 11.34 0.102 39. CR ( 1) C 8 /113. RY*( 2) C 7 0.80 10.76 0.117 39. CR ( 1) C 8 /207. BD*( 1) C 2 - C 3 0.38 10.48 0.080 39. CR ( 1) C 8 /209. BD*( 1) C 3 - C 4 0.41 10.60 0.083 39. CR ( 1) C 8 /216. BD*( 1) C 6 - C 7 0.31 10.60 0.073 39. CR ( 1) C 8 /220. BD*( 1) C 7 - H 10 0.29 10.52 0.070 40. CR ( 1) C 15 / 53. RY*( 2) C 1 0.28 11.05 0.070 40. CR ( 1) C 15 /149. RY*( 2) C 16 0.65 10.84 0.106 40. CR ( 1) C 15 /189. RY*( 2) C 20 0.59 10.93 0.101 40. CR ( 1) C 15 /224. BD*( 1) C 16 - C 17 0.30 10.61 0.071 40. CR ( 1) C 15 /226. BD*( 1) C 16 - H 25 0.29 10.54 0.070 40. CR ( 1) C 15 /231. BD*( 1) C 19 - C 20 0.30 10.62 0.072 40. CR ( 1) C 15 /234. BD*( 1) C 20 - H 21 0.30 10.54 0.071 41. CR ( 1) C 16 /138. RY*( 1) C 15 1.00 11.23 0.134 41. CR ( 1) C 16 /141. RY*( 4) C 15 0.27 11.14 0.069 41. CR ( 1) C 16 /159. RY*( 2) C 17 0.78 10.77 0.116 41. CR ( 1) C 16 /205. BD*( 1) C 1 - C 15 0.37 10.48 0.079 41. CR ( 1) C 16 /223. BD*( 1) C 15 - C 20 0.42 10.60 0.085 41. CR ( 1) C 16 /227. BD*( 1) C 17 - C 18 0.31 10.60 0.073 41. CR ( 1) C 16 /228. BD*( 1) C 17 - H 24 0.29 10.53 0.070 42. CR ( 1) C 17 /149. RY*( 2) C 16 0.69 10.83 0.109 42. CR ( 1) C 17 /169. RY*( 2) C 18 0.74 10.77 0.113 42. CR ( 1) C 17 /222. BD*( 1) C 15 - C 16 0.33 10.61 0.075 42. CR ( 1) C 17 /226. BD*( 1) C 16 - H 25 0.30 10.53 0.072 42. CR ( 1) C 17 /229. BD*( 1) C 18 - C 19 0.31 10.61 0.072 42. CR ( 1) C 17 /230. BD*( 1) C 18 - H 23 0.29 10.53 0.070 43. CR ( 1) C 18 /159. RY*( 2) C 17 0.74 10.77 0.113 43. CR ( 1) C 18 /179. RY*( 2) C 19 0.72 10.77 0.111 43. CR ( 1) C 18 /224. BD*( 1) C 16 - C 17 0.32 10.60 0.073 43. CR ( 1) C 18 /228. BD*( 1) C 17 - H 24 0.30 10.53 0.071 43. CR ( 1) C 18 /231. BD*( 1) C 19 - C 20 0.32 10.61 0.074 43. CR ( 1) C 18 /233. BD*( 1) C 19 - H 22 0.30 10.53 0.071 44. CR ( 1) C 19 /169. RY*( 2) C 18 0.74 10.78 0.112 44. CR ( 1) C 19 /189. RY*( 2) C 20 0.70 10.93 0.111 44. CR ( 1) C 19 /223. BD*( 1) C 15 - C 20 0.34 10.61 0.077 44. CR ( 1) C 19 /227. BD*( 1) C 17 - C 18 0.31 10.61 0.072 44. CR ( 1) C 19 /230. BD*( 1) C 18 - H 23 0.29 10.54 0.070 44. CR ( 1) C 19 /234. BD*( 1) C 20 - H 21 0.32 10.54 0.073 45. CR ( 1) C 20 /138. RY*( 1) C 15 0.62 11.23 0.106 45. CR ( 1) C 20 /139. RY*( 2) C 15 0.57 11.34 0.102 45. CR ( 1) C 20 /179. RY*( 2) C 19 0.80 10.76 0.117 45. CR ( 1) C 20 /205. BD*( 1) C 1 - C 15 0.38 10.48 0.080 45. CR ( 1) C 20 /222. BD*( 1) C 15 - C 16 0.41 10.60 0.083 45. CR ( 1) C 20 /229. BD*( 1) C 18 - C 19 0.31 10.60 0.073 45. CR ( 1) C 20 /233. BD*( 1) C 19 - H 22 0.29 10.52 0.070 46. LP*( 1) C 1 / 56. RY*( 5) C 1 1.41 0.70 0.075 46. LP*( 1) C 1 / 65. RY*( 4) C 2 0.27 1.99 0.056 46. LP*( 1) C 1 / 66. RY*( 5) C 2 0.68 0.70 0.052 46. LP*( 1) C 1 /144. RY*( 7) C 15 0.29 1.43 0.049 46. LP*( 1) C 1 /219. BD*( 2) C 7 - C 8 0.26 0.09 0.010 47. LP*( 1) C 2 / 55. RY*( 4) C 1 0.27 1.99 0.056 47. LP*( 1) C 2 / 56. RY*( 5) C 1 0.68 0.70 0.052 47. LP*( 1) C 2 / 66. RY*( 5) C 2 1.41 0.70 0.075 47. LP*( 1) C 2 / 78. RY*( 7) C 3 0.29 1.43 0.049 47. LP*( 1) C 2 /232. BD*( 2) C 19 - C 20 0.26 0.09 0.010 48. LP ( 1) C 3 / 47. LP*( 1) C 2 171.04 0.03 0.110 48. LP ( 1) C 3 / 49. LP*( 1) C 6 1.08 0.01 0.005 48. LP ( 1) C 3 / 66. RY*( 5) C 2 0.46 0.73 0.034 48. LP ( 1) C 3 / 76. RY*( 5) C 3 0.31 1.30 0.037 48. LP ( 1) C 3 / 84. RY*( 3) C 4 0.56 1.86 0.060 48. LP ( 1) C 3 /124. RY*( 3) C 8 0.39 2.01 0.052 48. LP ( 1) C 3 /125. RY*( 4) C 8 0.58 0.88 0.042 48. LP ( 1) C 3 /212. BD*( 2) C 4 - C 5 29.40 0.13 0.103 48. LP ( 1) C 3 /219. BD*( 2) C 7 - C 8 31.09 0.13 0.105 49. LP*( 1) C 6 / 47. LP*( 1) C 2 0.36 0.02 0.004 49. LP*( 1) C 6 / 94. RY*( 3) C 5 0.54 0.81 0.044 49. LP*( 1) C 6 / 95. RY*( 4) C 5 0.31 2.00 0.052 49. LP*( 1) C 6 /105. RY*( 4) C 6 1.67 0.83 0.078 49. LP*( 1) C 6 /114. RY*( 3) C 7 0.75 0.84 0.052 49. LP*( 1) C 6 /212. BD*( 2) C 4 - C 5 21.47 0.11 0.091 49. LP*( 1) C 6 /219. BD*( 2) C 7 - C 8 20.62 0.11 0.089 50. LP ( 1) C 15 / 46. LP*( 1) C 1 171.04 0.03 0.110 50. LP ( 1) C 15 / 51. LP*( 1) C 18 1.08 0.01 0.005 50. LP ( 1) C 15 / 56. RY*( 5) C 1 0.46 0.73 0.034 50. LP ( 1) C 15 /142. RY*( 5) C 15 0.31 1.30 0.037 50. LP ( 1) C 15 /150. RY*( 3) C 16 0.56 1.86 0.060 50. LP ( 1) C 15 /190. RY*( 3) C 20 0.39 2.01 0.052 50. LP ( 1) C 15 /191. RY*( 4) C 20 0.58 0.88 0.042 50. LP ( 1) C 15 /225. BD*( 2) C 16 - C 17 29.40 0.13 0.103 50. LP ( 1) C 15 /232. BD*( 2) C 19 - C 20 31.09 0.13 0.105 51. LP*( 1) C 18 / 46. LP*( 1) C 1 0.36 0.02 0.004 51. LP*( 1) C 18 /160. RY*( 3) C 17 0.54 0.81 0.044 51. LP*( 1) C 18 /161. RY*( 4) C 17 0.31 2.00 0.052 51. LP*( 1) C 18 /171. RY*( 4) C 18 1.67 0.83 0.078 51. LP*( 1) C 18 /180. RY*( 3) C 19 0.75 0.84 0.052 51. LP*( 1) C 18 /225. BD*( 2) C 16 - C 17 21.47 0.11 0.091 51. LP*( 1) C 18 /232. BD*( 2) C 19 - C 20 20.62 0.11 0.089 212. BD*( 2) C 4 - C 5 / 85. RY*( 4) C 4 0.73 0.86 0.098 212. BD*( 2) C 4 - C 5 / 94. RY*( 3) C 5 0.56 0.70 0.078 219. BD*( 2) C 7 - C 8 /114. RY*( 3) C 7 0.41 0.73 0.067 219. BD*( 2) C 7 - C 8 /125. RY*( 4) C 8 0.76 0.75 0.092 225. BD*( 2) C 16 - C 17 /151. RY*( 4) C 16 0.73 0.86 0.098 225. BD*( 2) C 16 - C 17 /160. RY*( 3) C 17 0.56 0.70 0.078 232. BD*( 2) C 19 - C 20 /180. RY*( 3) C 19 0.41 0.73 0.067 232. BD*( 2) C 19 - C 20 /191. RY*( 4) C 20 0.76 0.75 0.092 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C14H12) 1. BD ( 1) C 1 - C 2 0.99141 -0.74862 72(v),138(v),205(g),207(g) 206(g),208(g),209(v),222(v) 73(v),139(v) 2. BD ( 1) C 1 - C 15 0.98656 -0.58889 207(v),224(v),204(g),231(v) 62(v),223(g),222(g),148(v) 188(v) 3. BD ( 1) C 1 - H 26 0.98858 -0.51646 208(v),223(v),204(g),63(v) 138(v),221(r) 4. BD ( 1) C 2 - C 3 0.98656 -0.58889 205(v),211(v),204(g),218(v) 52(v),210(g),209(g),82(v) 122(v) 5. BD ( 1) C 2 - H 14 0.98858 -0.51646 206(v),210(v),204(g),53(v) 72(v),234(r) 6. BD ( 1) C 3 - C 4 0.98997 -0.67394 210(g),215(v),211(g),221(v) 93(v),207(g),62(v),213(g) 92(v),123(v),204(v) 7. BD ( 1) C 3 - C 8 0.98918 -0.67362 209(g),218(g),220(v),213(v) 207(g),113(v),208(v),221(g) 112(v),62(v),83(v) 8. BD ( 1) C 4 - C 5 0.99122 -0.66573 207(v),209(g),217(v),214(g) 73(v),103(v),213(g),215(g) 72(v),102(v) 9. BD ( 2) C 4 - C 5 0.83857 -0.23315 49(v),48(v),105(v) 10. BD ( 1) C 4 - H 13 0.99181 -0.51624 210(v),214(v),73(v),92(v) 209(g),211(g) 11. BD ( 1) C 5 - C 6 0.99175 -0.66896 213(v),220(v),211(g),216(g) 113(v),83(v),217(g),215(g) 82(v),112(v) 12. BD ( 1) C 5 - H 12 0.99241 -0.51842 209(v),216(v),102(v),82(v) 211(g),214(g) 13. BD ( 1) C 6 - C 7 0.99170 -0.66865 221(v),215(v),218(g),214(g) 93(v),123(v),122(v),217(g) 220(g),92(v) 14. BD ( 1) C 6 - H 11 0.99228 -0.51486 211(v),218(v),112(v),92(v) 216(g),214(g) 15. BD ( 1) C 7 - C 8 0.99089 -0.66700 207(v),210(g),72(v),217(v) 216(g),103(v),221(g),220(g) 102(v) 16. BD ( 2) C 7 - C 8 0.83403 -0.23320 49(v),48(v),105(v),76(v) 17. BD ( 1) C 7 - H 10 0.99247 -0.51981 210(v),214(v),122(v),102(v) 218(g),216(g) 18. BD ( 1) C 8 - H 9 0.99021 -0.51857 209(v),216(v),73(v),206(r) 112(v),210(g),218(g) 19. BD ( 1) C 15 - C 16 0.98997 -0.67394 223(g),228(v),224(g),234(v) 159(v),205(g),52(v),226(g) 158(v),189(v),204(v) 20. BD ( 1) C 15 - C 20 0.98918 -0.67362 222(g),231(g),233(v),226(v) 205(g),179(v),206(v),234(g) 178(v),52(v),149(v) 21. BD ( 1) C 16 - C 17 0.99122 -0.66573 205(v),222(g),230(v),227(g) 139(v),169(v),226(g),228(g) 138(v),168(v) 22. BD ( 2) C 16 - C 17 0.83857 -0.23315 51(v),50(v),171(v) 23. BD ( 1) C 16 - H 25 0.99181 -0.51624 223(v),227(v),139(v),158(v) 222(g),224(g) 24. BD ( 1) C 17 - C 18 0.99175 -0.66896 226(v),233(v),224(g),229(g) 179(v),149(v),230(g),228(g) 148(v),178(v) 25. BD ( 1) C 17 - H 24 0.99241 -0.51842 222(v),229(v),168(v),148(v) 224(g),227(g) 26. BD ( 1) C 18 - C 19 0.99170 -0.66865 234(v),228(v),231(g),227(g) 159(v),189(v),188(v),230(g) 233(g),158(v) 27. BD ( 1) C 18 - H 23 0.99228 -0.51486 224(v),231(v),178(v),158(v) 229(g),227(g) 28. BD ( 1) C 19 - C 20 0.99089 -0.66700 205(v),223(g),138(v),230(v) 229(g),169(v),234(g),233(g) 168(v) 29. BD ( 2) C 19 - C 20 0.83403 -0.23320 51(v),50(v),171(v),142(v) 30. BD ( 1) C 19 - H 22 0.99247 -0.51981 223(v),227(v),188(v),168(v) 231(g),229(g) 31. BD ( 1) C 20 - H 21 0.99021 -0.51857 222(v),229(v),139(v),208(r) 178(v),223(g),231(g) 32. CR ( 1) C 1 0.99945 -10.04091 63(v),204(g),62(v),139(v) 207(v),208(v),223(v),203(v) 33. CR ( 1) C 2 0.99945 -10.04091 53(v),204(g),52(v),73(v) 205(v),206(v),210(v),137(v) 34. CR ( 1) C 3 0.99953 -10.06667 83(v),123(v),218(v),211(v) 221(v),213(v),63(v) 35. CR ( 1) C 4 0.99954 -10.05224 72(v),93(v),210(v),207(v) 214(v),215(v),75(v) 36. CR ( 1) C 5 0.99959 -10.05853 103(v),83(v),209(v),216(v) 213(v),217(v) 37. CR ( 1) C 6 0.99957 -10.05432 93(v),113(v),218(v),211(v) 220(v),215(v) 38. CR ( 1) C 7 0.99958 -10.06018 103(v),123(v),210(v),221(v) 214(v),217(v) 39. CR ( 1) C 8 0.99953 -10.05020 113(v),72(v),73(v),209(v) 207(v),216(v),220(v) 40. CR ( 1) C 15 0.99953 -10.06667 149(v),189(v),231(v),224(v) 234(v),226(v),53(v) 41. CR ( 1) C 16 0.99954 -10.05224 138(v),159(v),223(v),205(v) 227(v),228(v),141(v) 42. CR ( 1) C 17 0.99959 -10.05853 169(v),149(v),222(v),229(v) 226(v),230(v) 43. CR ( 1) C 18 0.99957 -10.05432 159(v),179(v),231(v),224(v) 233(v),228(v) 44. CR ( 1) C 19 0.99958 -10.06018 169(v),189(v),223(v),234(v) 227(v),230(v) 45. CR ( 1) C 20 0.99953 -10.05020 179(v),138(v),139(v),222(v) 205(v),229(v),233(v) 46. LP*( 1) C 1 0.28083 -0.05719 47(v),50(v),56(g),66(v) 144(v),65(v) 47. LP*( 1) C 2 0.28083 -0.05719 46(v),48(v),66(g),56(v) 78(v),55(v) 48. LP ( 1) C 3 0.46533 -0.09038 50(r),47(v),219(v),212(v) 49(r),125(v),84(v),66(v) 124(v),76(g) 49. LP*( 1) C 6 0.36884 -0.07581 51(r),212(v),219(v),105(g) 114(v),94(v),48(r),95(v) 50. LP ( 1) C 15 0.46533 -0.09038 48(r),46(v),232(v),225(v) 51(r),191(v),150(v),56(v) 190(v),142(g) 51. LP*( 1) C 18 0.36884 -0.07581 49(r),225(v),232(v),171(g) 180(v),160(v),50(r),161(v) 52. RY*( 1) C 1 0.00217 1.19901 53. RY*( 2) C 1 0.00146 0.98561 54. RY*( 3) C 1 0.00016 1.27173 55. RY*( 4) C 1 0.00014 1.93681 56. RY*( 5) C 1 0.00006 0.64202 57. RY*( 6) C 1 0.00003 2.80151 58. RY*( 7) C 1 0.00004 2.24339 59. RY*( 8) C 1 0.00001 3.53360 60. RY*( 9) C 1 0.00000 1.84155 61. RY*( 10) C 1 0.00001 2.39258 62. RY*( 1) C 2 0.00217 1.19901 63. RY*( 2) C 2 0.00146 0.98561 64. RY*( 3) C 2 0.00016 1.27173 65. RY*( 4) C 2 0.00014 1.93681 66. RY*( 5) C 2 0.00006 0.64202 67. RY*( 6) C 2 0.00003 2.80151 68. RY*( 7) C 2 0.00004 2.24339 69. RY*( 8) C 2 0.00001 3.53360 70. RY*( 9) C 2 0.00000 1.84155 71. RY*( 10) C 2 0.00001 2.39258 72. RY*( 1) C 3 0.00318 1.17833 73. RY*( 2) C 3 0.00264 1.28521 74. RY*( 3) C 3 0.00024 1.91432 75. RY*( 4) C 3 0.00020 1.09153 76. RY*( 5) C 3 0.00014 1.20945 77. RY*( 6) C 3 0.00006 2.39194 78. RY*( 7) C 3 0.00006 1.37298 79. RY*( 8) C 3 0.00003 3.45097 80. RY*( 9) C 3 0.00003 2.30291 81. RY*( 10) C 3 0.00000 3.05610 82. RY*( 1) C 4 0.00229 1.27697 83. RY*( 2) C 4 0.00112 0.77210 84. RY*( 3) C 4 0.00028 1.77280 85. RY*( 4) C 4 0.00014 0.90234 86. RY*( 5) C 4 0.00010 1.13583 87. RY*( 6) C 4 0.00004 2.34674 88. RY*( 7) C 4 0.00001 4.13042 89. RY*( 8) C 4 0.00000 1.69788 90. RY*( 9) C 4 0.00001 2.17009 91. RY*( 10) C 4 0.00001 2.31106 92. RY*( 1) C 5 0.00233 1.25322 93. RY*( 2) C 5 0.00135 0.71478 94. RY*( 3) C 5 0.00016 0.73757 95. RY*( 4) C 5 0.00016 1.92567 96. RY*( 5) C 5 0.00010 1.10506 97. RY*( 6) C 5 0.00004 2.33047 98. RY*( 7) C 5 0.00001 4.13816 99. RY*( 8) C 5 0.00001 2.26767 100. RY*( 9) C 5 0.00001 2.15315 101. RY*( 10) C 5 0.00000 1.67572 102. RY*( 1) C 6 0.00222 1.26376 103. RY*( 2) C 6 0.00121 0.71611 104. RY*( 3) C 6 0.00027 1.93591 105. RY*( 4) C 6 0.00010 0.75632 106. RY*( 5) C 6 0.00010 1.08211 107. RY*( 6) C 6 0.00005 2.33209 108. RY*( 7) C 6 0.00001 4.16542 109. RY*( 8) C 6 0.00000 1.67834 110. RY*( 9) C 6 0.00001 2.13601 111. RY*( 10) C 6 0.00001 2.28836 112. RY*( 1) C 7 0.00240 1.25052 113. RY*( 2) C 7 0.00138 0.71296 114. RY*( 3) C 7 0.00017 0.76340 115. RY*( 4) C 7 0.00015 1.88853 116. RY*( 5) C 7 0.00012 1.15557 117. RY*( 6) C 7 0.00004 2.31761 118. RY*( 7) C 7 0.00001 4.10242 119. RY*( 8) C 7 0.00001 2.26086 120. RY*( 9) C 7 0.00001 2.16545 121. RY*( 10) C 7 0.00000 1.68136 122. RY*( 1) C 8 0.00206 1.28127 123. RY*( 2) C 8 0.00112 0.86525 124. RY*( 3) C 8 0.00029 1.91705 125. RY*( 4) C 8 0.00014 0.78748 126. RY*( 5) C 8 0.00012 1.06180 127. RY*( 6) C 8 0.00005 2.36539 128. RY*( 7) C 8 0.00001 4.19256 129. RY*( 8) C 8 0.00002 2.22757 130. RY*( 9) C 8 0.00000 1.67912 131. RY*( 10) C 8 0.00001 2.30794 132. RY*( 1) H 9 0.00045 0.66793 133. RY*( 1) H 10 0.00039 0.56293 134. RY*( 1) H 11 0.00040 0.56677 135. RY*( 1) H 12 0.00039 0.56460 136. RY*( 1) H 13 0.00047 0.57504 137. RY*( 1) H 14 0.00055 0.70321 138. RY*( 1) C 15 0.00318 1.17833 139. RY*( 2) C 15 0.00264 1.28521 140. RY*( 3) C 15 0.00024 1.91432 141. RY*( 4) C 15 0.00020 1.09153 142. RY*( 5) C 15 0.00014 1.20945 143. RY*( 6) C 15 0.00006 2.39194 144. RY*( 7) C 15 0.00006 1.37298 145. RY*( 8) C 15 0.00003 3.45097 146. RY*( 9) C 15 0.00003 2.30291 147. RY*( 10) C 15 0.00000 3.05610 148. RY*( 1) C 16 0.00229 1.27697 149. RY*( 2) C 16 0.00112 0.77210 150. RY*( 3) C 16 0.00028 1.77280 151. RY*( 4) C 16 0.00014 0.90234 152. RY*( 5) C 16 0.00010 1.13583 153. RY*( 6) C 16 0.00004 2.34674 154. RY*( 7) C 16 0.00001 4.13042 155. RY*( 8) C 16 0.00000 1.69788 156. RY*( 9) C 16 0.00001 2.17009 157. RY*( 10) C 16 0.00001 2.31106 158. RY*( 1) C 17 0.00233 1.25322 159. RY*( 2) C 17 0.00135 0.71478 160. RY*( 3) C 17 0.00016 0.73757 161. RY*( 4) C 17 0.00016 1.92567 162. RY*( 5) C 17 0.00010 1.10506 163. RY*( 6) C 17 0.00004 2.33047 164. RY*( 7) C 17 0.00001 4.13816 165. RY*( 8) C 17 0.00001 2.26767 166. RY*( 9) C 17 0.00001 2.15315 167. RY*( 10) C 17 0.00000 1.67572 168. RY*( 1) C 18 0.00222 1.26376 169. RY*( 2) C 18 0.00121 0.71611 170. RY*( 3) C 18 0.00027 1.93591 171. RY*( 4) C 18 0.00010 0.75632 172. RY*( 5) C 18 0.00010 1.08211 173. RY*( 6) C 18 0.00005 2.33209 174. RY*( 7) C 18 0.00001 4.16542 175. RY*( 8) C 18 0.00000 1.67834 176. RY*( 9) C 18 0.00001 2.13601 177. RY*( 10) C 18 0.00001 2.28836 178. RY*( 1) C 19 0.00240 1.25052 179. RY*( 2) C 19 0.00138 0.71296 180. RY*( 3) C 19 0.00017 0.76340 181. RY*( 4) C 19 0.00015 1.88853 182. RY*( 5) C 19 0.00012 1.15557 183. RY*( 6) C 19 0.00004 2.31761 184. RY*( 7) C 19 0.00001 4.10242 185. RY*( 8) C 19 0.00001 2.26086 186. RY*( 9) C 19 0.00001 2.16545 187. RY*( 10) C 19 0.00000 1.68136 188. RY*( 1) C 20 0.00206 1.28127 189. RY*( 2) C 20 0.00112 0.86525 190. RY*( 3) C 20 0.00029 1.91705 191. RY*( 4) C 20 0.00014 0.78748 192. RY*( 5) C 20 0.00012 1.06180 193. RY*( 6) C 20 0.00005 2.36539 194. RY*( 7) C 20 0.00001 4.19256 195. RY*( 8) C 20 0.00002 2.22757 196. RY*( 9) C 20 0.00000 1.67912 197. RY*( 10) C 20 0.00001 2.30794 198. RY*( 1) H 21 0.00045 0.66793 199. RY*( 1) H 22 0.00039 0.56293 200. RY*( 1) H 23 0.00040 0.56677 201. RY*( 1) H 24 0.00039 0.56460 202. RY*( 1) H 25 0.00047 0.57504 203. RY*( 1) H 26 0.00055 0.70321 204. BD*( 1) C 1 - C 2 0.00499 0.73281 205. BD*( 1) C 1 - C 15 0.01246 0.42746 206. BD*( 1) C 1 - H 26 0.00909 0.47410 207. BD*( 1) C 2 - C 3 0.01246 0.42746 208. BD*( 1) C 2 - H 14 0.00909 0.47410 209. BD*( 1) C 3 - C 4 0.00881 0.55249 210. BD*( 1) C 3 - C 8 0.00971 0.55250 211. BD*( 1) C 4 - C 5 0.00642 0.54794 212. BD*( 2) C 4 - C 5 0.10374 0.03764 225(r),219(r),48(v),49(v) 85(g),94(g) 213. BD*( 1) C 4 - H 13 0.00561 0.47090 214. BD*( 1) C 5 - C 6 0.00669 0.54724 215. BD*( 1) C 5 - H 12 0.00517 0.47440 216. BD*( 1) C 6 - C 7 0.00672 0.54658 217. BD*( 1) C 6 - H 11 0.00533 0.47602 218. BD*( 1) C 7 - C 8 0.00667 0.55094 219. BD*( 2) C 7 - C 8 0.10616 0.03744 232(r),212(r),48(v),49(v) 125(g),114(g) 220. BD*( 1) C 7 - H 10 0.00518 0.47317 221. BD*( 1) C 8 - H 9 0.00703 0.47527 222. BD*( 1) C 15 - C 16 0.00881 0.55249 223. BD*( 1) C 15 - C 20 0.00971 0.55250 224. BD*( 1) C 16 - C 17 0.00642 0.54794 225. BD*( 2) C 16 - C 17 0.10374 0.03764 212(r),232(r),50(v),51(v) 151(g),160(g) 226. BD*( 1) C 16 - H 25 0.00561 0.47090 227. BD*( 1) C 17 - C 18 0.00669 0.54724 228. BD*( 1) C 17 - H 24 0.00517 0.47440 229. BD*( 1) C 18 - C 19 0.00672 0.54658 230. BD*( 1) C 18 - H 23 0.00533 0.47602 231. BD*( 1) C 19 - C 20 0.00667 0.55094 232. BD*( 2) C 19 - C 20 0.10616 0.03744 219(r),225(r),50(v),51(v) 191(g),180(g) 233. BD*( 1) C 19 - H 22 0.00518 0.47317 234. BD*( 1) C 20 - H 21 0.00703 0.47527 ------------------------------- Total Lewis 45.01892 ( 95.7849%) Valence non-Lewis 1.91393 ( 4.0722%) Rydberg non-Lewis 0.06715 ( 0.1429%) ------------------------------- Total unit 1 47.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-2-48\SP\UB3LYP\6-31G(d)\C14H12(3)\AVANAARTSEN\22-Apr- 2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectiv ity\\C14H12\\0,3\C\C,1,1.309\C,2,1.54,1,120.\C,3,1.4245,2,120.,1,180., 0\C,4,1.4245,3,120.,2,-180.,0\C,5,1.4245,4,120.,3,0.,0\C,6,1.4245,5,12 0.,4,0.,0\C,7,1.4245,6,120.,5,0.,0\H,8,1.09,7,120.,6,-180.,0\H,7,1.09, 6,120.,5,180.,0\H,6,1.09,5,120.,4,-180.,0\H,5,1.09,4,120.,3,-180.,0\H, 4,1.09,3,120.,8,-180.,0\H,2,1.09,1,120.,3,-180.,0\C,1,1.54,2,120.,3,18 0.,0\C,15,1.4245,1,120.,2,-180.,0\C,16,1.4245,15,120.,1,-180.,0\C,17,1 .4245,16,120.,15,0.,0\C,18,1.4245,17,120.,16,0.,0\C,15,1.4245,16,120., 17,0.,0\H,20,1.09,15,120.,16,180.,0\H,19,1.09,20,120.,15,-180.,0\H,18, 1.09,17,120.,16,180.,0\H,17,1.09,18,120.,19,-180.,0\H,16,1.09,17,120., 18,180.,0\H,1,1.09,2,120.,3,0.,0\\Version=ES64L-G16RevB.01\State=3-BU\ HF=-540.5773902\S2=2.037502\S2-1=0.\S2A=2.000861\RMSD=5.992e-09\Dipole =0.,0.,0.\Quadrupole=4.6798009,-8.7092303,4.0294294,0.,0.3887829,0.\PG =C02H [SGH(C14H12)]\\@ THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN. Job cpu time: 0 days 0 hours 2 minutes 42.7 seconds. Elapsed time: 0 days 0 hours 2 minutes 42.8 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 22 22:03:33 2019.