Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/621663/Gau-13362.inp" -scrdir="/scratch/webmo-5066/621663/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13363. Copyright (c) 1988-2019, 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 C.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, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-Sep-2020 ****************************************** ----------------------------------------------------------------- #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; ------------------ C9H10 benzylic cis ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 H 9 B9 8 A8 7 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 8 A10 9 D9 0 H 6 B12 7 A11 8 D10 0 H 5 B13 6 A12 7 D11 0 H 3 B14 4 A13 5 D12 0 H 2 B15 3 A14 4 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.50301 B2 1.34417 B3 1.47496 B4 1.40754 B5 1.39279 B6 1.3968 B7 1.39579 B8 1.39476 B9 1.08494 B10 1.08708 B11 1.08669 B12 1.08701 B13 1.08773 B14 1.09034 B15 1.09008 B16 1.09331 B17 1.09707 B18 1.09974 A1 128.61501 A2 129.17989 A3 118.77441 A4 121.3021 A5 120.11484 A6 119.40943 A7 120.41324 A8 119.4075 A9 120.03461 A10 120.2905 A11 120.11958 A12 119.69791 A13 114.13317 A14 116.38767 A15 112.41198 A16 110.14026 A17 111.65198 D1 2.49143 D2 -147.50855 D3 179.99598 D4 0.81377 D5 0.49088 D6 -0.69214 D7 177.48038 D8 178.59079 D9 -179.90221 D10 -179.24817 D11 -179.84633 D12 30.32973 D13 -179.59305 D14 17.29054 D15 137.99784 D16 -103.98957 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 1.503008 3 6 0 1.050277 0.000000 2.341884 4 6 0 2.491223 0.049701 2.030904 5 6 0 3.391504 -0.618153 2.882161 6 6 0 4.762716 -0.605724 2.638239 7 6 0 5.273095 0.092193 1.541208 8 6 0 4.398372 0.783026 0.701067 9 6 0 3.025058 0.766313 0.944117 10 1 0 2.363923 1.342296 0.305174 11 1 0 4.786700 1.348391 -0.142323 12 1 0 6.342879 0.107869 1.350899 13 1 0 5.434637 -1.137546 3.307021 14 1 0 3.001634 -1.161760 3.739862 15 1 0 0.826366 -0.079826 3.405991 16 1 0 -0.987567 -0.035518 1.963145 17 1 0 0.965055 -0.300406 -0.416840 18 1 0 -0.765403 -0.689224 -0.377742 19 1 0 -0.247098 0.991826 -0.405768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503008 0.000000 3 C 2.566613 1.344171 0.000000 4 C 3.214535 2.547025 1.474959 0.000000 5 C 4.493470 3.713015 2.480999 1.407542 0.000000 6 C 5.478200 4.933469 3.773185 2.440926 1.392794 7 C 5.494484 5.274039 4.299043 2.824964 2.417257 8 C 4.522201 4.538933 3.809875 2.437919 2.781054 9 C 3.260302 3.170263 2.537862 1.406989 2.409781 10 H 2.735511 2.970639 2.770489 2.159896 3.397079 11 H 4.975028 5.238107 4.685114 3.417415 3.867993 12 H 6.486037 6.345620 5.385659 3.911655 3.403306 13 H 6.462637 5.838129 4.631210 3.420776 2.150503 14 H 4.934172 3.919567 2.666800 2.156082 1.087730 15 H 3.505714 2.076198 1.090336 2.163190 2.672850 16 H 2.197837 1.090081 2.073045 3.480494 4.512241 17 H 1.093312 2.169652 2.776340 2.905721 4.107558 18 H 1.097069 2.144316 3.341869 4.117427 5.283172 19 H 1.099738 2.165225 3.196325 3.784623 5.161583 6 7 8 9 10 6 C 0.000000 7 C 1.396800 0.000000 8 C 2.411226 1.395790 0.000000 9 C 2.787829 2.421700 1.394756 0.000000 10 H 3.871974 3.399091 2.146741 1.084944 0.000000 11 H 3.398627 2.156129 1.087080 2.150011 2.463764 12 H 2.159485 1.086693 2.158524 3.406899 4.295281 13 H 1.087005 2.157880 3.399035 3.874799 4.958828 14 H 2.150386 3.400884 3.868765 3.396204 4.298145 15 H 4.044856 4.824977 4.562933 3.407495 3.741868 16 H 5.817787 6.276164 5.592065 4.216931 3.984937 17 H 4.883540 4.748399 3.769775 2.689555 2.275216 18 H 6.297874 6.384077 5.476854 4.270069 3.792905 19 H 6.075886 5.922212 4.780071 3.546836 2.728681 11 12 13 14 15 11 H 0.000000 12 H 2.488031 0.000000 13 H 4.300893 2.490457 0.000000 14 H 4.955671 4.299189 2.471323 0.000000 15 H 5.505867 5.889869 4.729136 2.452313 0.000000 16 H 6.300028 7.357367 6.653207 4.509863 2.318215 17 H 4.171194 5.675613 5.877508 4.708264 3.831701 18 H 5.918880 7.358752 7.226269 5.600761 4.149908 19 H 5.053282 6.877140 7.113448 5.690205 4.102471 16 17 18 19 16 H 0.000000 17 H 3.089859 0.000000 18 H 2.440582 1.774033 0.000000 19 H 2.686164 1.771808 1.759362 0.000000 Stoichiometry C9H10 Framework group C1[X(C9H10)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.885597 0.881846 0.497304 2 6 0 2.584143 -0.464202 -0.099615 3 6 0 1.387123 -1.015274 -0.364678 4 6 0 0.038935 -0.442122 -0.193246 5 6 0 -1.025423 -1.301365 0.138443 6 6 0 -2.319412 -0.816544 0.312842 7 6 0 -2.587001 0.543787 0.142704 8 6 0 -1.549502 1.407185 -0.212779 9 6 0 -0.253354 0.921022 -0.383047 10 1 0 0.532551 1.598774 -0.699446 11 1 0 -1.750749 2.463809 -0.370218 12 1 0 -3.596431 0.924443 0.273295 13 1 0 -3.121088 -1.501209 0.577663 14 1 0 -0.825151 -2.362352 0.270180 15 1 0 1.391616 -2.043029 -0.728728 16 1 0 3.458571 -1.078812 -0.313873 17 1 0 2.018611 1.318341 1.000433 18 1 0 3.698932 0.797160 1.228656 19 1 0 3.226512 1.596873 -0.265544 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7830333 1.0689060 0.8720303 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 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 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 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 **** 18 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 **** 19 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 155 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted basis functions of A symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.1947967250 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 155 RedAO= T EigKep= 4.67D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 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. Keep R1 ints in memory in canonical form, NReq=74989835. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -348.963685691 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19463 -10.18834 -10.18706 -10.18685 -10.18616 Alpha occ. eigenvalues -- -10.18531 -10.18523 -10.18333 -10.18074 -0.85162 Alpha occ. eigenvalues -- -0.79226 -0.74308 -0.73796 -0.68163 -0.60374 Alpha occ. eigenvalues -- -0.59881 -0.54369 -0.49626 -0.47191 -0.45466 Alpha occ. eigenvalues -- -0.43193 -0.41651 -0.41479 -0.40758 -0.37339 Alpha occ. eigenvalues -- -0.36668 -0.35792 -0.33589 -0.32725 -0.27877 Alpha occ. eigenvalues -- -0.24629 -0.21785 Alpha virt. eigenvalues -- -0.02011 0.00319 0.05685 0.09234 0.11398 Alpha virt. eigenvalues -- 0.12419 0.14985 0.16001 0.16875 0.17500 Alpha virt. eigenvalues -- 0.18188 0.19166 0.20003 0.21043 0.23875 Alpha virt. eigenvalues -- 0.28383 0.30910 0.32398 0.33235 0.37637 Alpha virt. eigenvalues -- 0.41378 0.46086 0.51139 0.52169 0.54219 Alpha virt. eigenvalues -- 0.54806 0.56610 0.57665 0.58971 0.59816 Alpha virt. eigenvalues -- 0.60298 0.60592 0.61297 0.61911 0.63014 Alpha virt. eigenvalues -- 0.63377 0.65154 0.67564 0.69109 0.72865 Alpha virt. eigenvalues -- 0.73276 0.77814 0.79626 0.83004 0.83903 Alpha virt. eigenvalues -- 0.84322 0.85908 0.87425 0.89071 0.89783 Alpha virt. eigenvalues -- 0.90942 0.92447 0.94050 0.95997 0.98673 Alpha virt. eigenvalues -- 1.00153 1.00421 1.02727 1.08437 1.12690 Alpha virt. eigenvalues -- 1.14504 1.17582 1.18732 1.23988 1.25149 Alpha virt. eigenvalues -- 1.27779 1.41505 1.43051 1.44388 1.45306 Alpha virt. eigenvalues -- 1.49063 1.49749 1.51051 1.52529 1.54109 Alpha virt. eigenvalues -- 1.58880 1.74967 1.78611 1.81285 1.82822 Alpha virt. eigenvalues -- 1.88864 1.90083 1.91384 1.95359 1.98431 Alpha virt. eigenvalues -- 2.00117 2.02090 2.05344 2.07544 2.14362 Alpha virt. eigenvalues -- 2.14659 2.15370 2.19093 2.21054 2.28531 Alpha virt. eigenvalues -- 2.29421 2.30737 2.31721 2.37115 2.40186 Alpha virt. eigenvalues -- 2.47839 2.53159 2.57886 2.59002 2.64692 Alpha virt. eigenvalues -- 2.69095 2.71662 2.74790 2.76290 2.77255 Alpha virt. eigenvalues -- 2.88051 3.00656 3.15915 3.41919 4.08627 Alpha virt. eigenvalues -- 4.10294 4.12104 4.15114 4.23698 4.33571 Alpha virt. eigenvalues -- 4.35510 4.47804 4.71956 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19463 -10.18834 -10.18706 -10.18685 -10.18616 1 1 C 1S -0.00005 0.01651 -0.00005 0.00001 0.00003 2 2S 0.00002 0.00064 -0.00003 0.00000 0.00001 3 2PX 0.00001 0.00008 0.00000 -0.00000 -0.00000 4 2PY 0.00005 0.00027 -0.00001 -0.00000 -0.00000 5 2PZ 0.00001 0.00005 0.00001 -0.00001 -0.00001 6 3S -0.00004 0.00347 0.00029 0.00005 -0.00005 7 3PX 0.00023 -0.00108 -0.00002 0.00001 -0.00002 8 3PY -0.00030 -0.00176 -0.00011 -0.00001 0.00002 9 3PZ -0.00018 -0.00042 -0.00011 0.00006 0.00009 10 4XX -0.00002 -0.00024 -0.00001 0.00000 0.00001 11 4YY -0.00000 -0.00060 -0.00000 0.00000 0.00000 12 4ZZ -0.00001 -0.00029 -0.00001 0.00000 0.00001 13 4XY -0.00002 0.00001 0.00000 -0.00000 -0.00000 14 4XZ -0.00001 -0.00002 0.00000 0.00000 -0.00000 15 4YZ 0.00002 -0.00018 0.00000 -0.00000 -0.00000 16 2 C 1S 0.00053 0.98940 0.00024 -0.00013 -0.00024 17 2S -0.00009 0.04909 0.00002 -0.00001 -0.00001 18 2PX 0.00007 -0.00001 0.00001 -0.00002 0.00001 19 2PY -0.00004 0.00013 -0.00000 0.00001 0.00001 20 2PZ -0.00007 0.00005 0.00001 0.00000 -0.00000 21 3S 0.00052 -0.01499 0.00004 0.00042 -0.00020 22 3PX -0.00072 0.00163 -0.00008 -0.00012 0.00014 23 3PY -0.00041 -0.00100 -0.00031 -0.00011 0.00006 24 3PZ -0.00002 -0.00049 -0.00015 -0.00010 0.00005 25 4XX 0.00005 -0.00910 -0.00000 0.00001 -0.00000 26 4YY 0.00001 -0.00925 -0.00001 0.00000 0.00001 27 4ZZ -0.00006 -0.00947 -0.00001 0.00001 0.00000 28 4XY 0.00007 0.00016 0.00001 -0.00001 -0.00001 29 4XZ 0.00002 0.00008 0.00001 0.00000 -0.00001 30 4YZ 0.00005 0.00011 0.00000 -0.00000 0.00000 31 3 C 1S 0.01347 0.07991 -0.00041 -0.00003 0.00062 32 2S 0.00053 0.00332 -0.00014 -0.00001 0.00007 33 2PX 0.00028 -0.00037 0.00001 0.00001 -0.00004 34 2PY -0.00016 -0.00021 -0.00001 0.00002 0.00001 35 2PZ -0.00003 -0.00009 -0.00000 0.00000 0.00000 36 3S 0.00217 0.00528 0.00042 -0.00001 0.00103 37 3PX -0.00197 0.00128 -0.00063 -0.00050 -0.00007 38 3PY 0.00044 0.00204 0.00024 -0.00033 0.00025 39 3PZ -0.00006 0.00089 0.00009 0.00000 0.00007 40 4XX -0.00066 -0.00107 0.00002 0.00003 0.00000 41 4YY -0.00034 -0.00097 -0.00001 -0.00002 0.00001 42 4ZZ -0.00023 -0.00095 -0.00004 0.00001 0.00002 43 4XY 0.00011 -0.00002 -0.00002 0.00001 0.00001 44 4XZ 0.00006 -0.00000 -0.00001 -0.00002 0.00001 45 4YZ 0.00001 0.00000 0.00000 0.00001 0.00001 46 4 C 1S 0.99202 -0.00164 -0.00616 -0.00059 0.00666 47 2S 0.04960 -0.00011 -0.00035 -0.00003 0.00014 48 2PX -0.00002 -0.00006 0.00009 0.00003 -0.00000 49 2PY -0.00001 -0.00001 -0.00005 0.00006 0.00000 50 2PZ -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 51 3S -0.01905 -0.00075 -0.00192 -0.00023 0.00442 52 3PX 0.00210 -0.00099 0.00035 -0.00000 -0.00308 53 3PY -0.00064 0.00026 0.00001 0.00047 0.00104 54 3PZ -0.00006 0.00006 -0.00005 -0.00001 0.00036 55 4XX -0.00912 -0.00002 0.00004 0.00000 -0.00004 56 4YY -0.00903 -0.00000 0.00006 0.00000 0.00001 57 4ZZ -0.00936 -0.00001 0.00004 0.00000 -0.00012 58 4XY -0.00000 -0.00000 0.00000 0.00001 0.00002 59 4XZ -0.00005 0.00001 -0.00000 0.00000 -0.00002 60 4YZ -0.00007 0.00004 -0.00000 -0.00000 -0.00003 61 5 C 1S 0.02664 -0.00020 0.08003 0.13676 -0.10621 62 2S 0.00080 -0.00003 0.00357 0.00648 -0.00492 63 2PX -0.00022 0.00000 0.00018 0.00025 -0.00008 64 2PY -0.00025 0.00001 -0.00011 -0.00007 0.00003 65 2PZ 0.00007 0.00002 -0.00002 -0.00003 0.00001 66 3S 0.00713 -0.00032 0.00319 0.00241 -0.00590 67 3PX 0.00092 0.00038 -0.00116 -0.00111 0.00121 68 3PY 0.00305 -0.00034 0.00160 0.00102 -0.00362 69 3PZ -0.00068 -0.00010 -0.00003 0.00004 0.00034 70 4XX -0.00063 0.00003 -0.00091 -0.00158 0.00117 71 4YY -0.00056 -0.00000 -0.00085 -0.00145 0.00111 72 4ZZ -0.00045 0.00000 -0.00092 -0.00143 0.00115 73 4XY -0.00014 0.00001 0.00000 0.00002 -0.00005 74 4XZ 0.00006 -0.00001 -0.00000 0.00003 0.00000 75 4YZ 0.00004 0.00000 -0.00001 -0.00000 0.00002 76 6 C 1S 0.00095 -0.00005 0.51983 0.75206 -0.33954 77 2S 0.00014 -0.00002 0.02576 0.03755 -0.01755 78 2PX -0.00003 0.00001 0.00007 0.00008 -0.00001 79 2PY 0.00001 0.00001 -0.00011 0.00013 -0.00034 80 2PZ 0.00000 -0.00001 0.00001 -0.00003 0.00006 81 3S -0.00326 0.00057 -0.00771 -0.01070 0.01470 82 3PX -0.00143 0.00020 -0.00168 -0.00117 0.00320 83 3PY -0.00133 0.00003 -0.00055 -0.00117 0.00459 84 3PZ 0.00051 0.00001 0.00041 0.00043 -0.00138 85 4XX 0.00007 0.00000 -0.00497 -0.00708 0.00297 86 4YY 0.00002 0.00000 -0.00498 -0.00709 0.00278 87 4ZZ 0.00003 -0.00000 -0.00507 -0.00725 0.00308 88 4XY 0.00000 0.00000 0.00001 -0.00006 0.00010 89 4XZ -0.00001 0.00001 -0.00003 -0.00003 0.00001 90 4YZ 0.00001 -0.00000 -0.00002 -0.00002 0.00004 91 7 C 1S -0.00038 0.00006 0.47538 0.07329 0.86593 92 2S -0.00023 0.00002 0.02307 0.00359 0.04383 93 2PX -0.00002 0.00001 -0.00017 0.00010 0.00033 94 2PY 0.00001 -0.00001 0.00001 0.00034 -0.00013 95 2PZ 0.00000 0.00000 0.00003 -0.00008 -0.00005 96 3S 0.00328 -0.00022 0.00059 -0.00035 -0.02201 97 3PX 0.00180 -0.00023 0.00215 -0.00055 -0.00618 98 3PY -0.00063 0.00015 -0.00056 -0.00201 0.00239 99 3PZ -0.00027 0.00000 -0.00033 0.00044 0.00085 100 4XX -0.00001 0.00000 -0.00475 -0.00067 -0.00793 101 4YY 0.00001 0.00000 -0.00486 -0.00079 -0.00773 102 4ZZ -0.00007 0.00001 -0.00481 -0.00072 -0.00814 103 4XY 0.00001 0.00000 -0.00007 0.00007 0.00008 104 4XZ -0.00002 0.00000 -0.00000 -0.00003 -0.00006 105 4YZ -0.00002 0.00000 0.00003 -0.00000 -0.00010 106 8 C 1S 0.00095 -0.00023 0.68582 -0.61810 -0.31385 107 2S 0.00013 -0.00006 0.03404 -0.03092 -0.01626 108 2PX -0.00003 0.00001 0.00012 0.00006 0.00020 109 2PY 0.00001 -0.00001 0.00001 0.00016 0.00026 110 2PZ -0.00000 -0.00000 -0.00002 -0.00004 -0.00008 111 3S -0.00310 0.00079 -0.01001 0.00908 0.01428 112 3PX -0.00011 0.00036 -0.00096 -0.00008 -0.00036 113 3PY 0.00196 -0.00026 0.00184 -0.00147 -0.00555 114 3PZ -0.00026 -0.00001 -0.00013 0.00027 0.00104 115 4XX 0.00004 0.00002 -0.00653 0.00575 0.00258 116 4YY 0.00004 -0.00000 -0.00653 0.00585 0.00271 117 4ZZ 0.00002 -0.00001 -0.00667 0.00593 0.00281 118 4XY -0.00003 -0.00002 -0.00001 -0.00000 -0.00012 119 4XZ 0.00001 -0.00001 -0.00003 0.00005 0.00008 120 4YZ -0.00000 -0.00000 -0.00003 0.00003 0.00005 121 9 C 1S 0.02698 -0.00044 0.10988 -0.11728 -0.10577 122 2S 0.00083 0.00003 0.00501 -0.00560 -0.00492 123 2PX -0.00001 -0.00003 0.00025 -0.00018 -0.00007 124 2PY 0.00035 0.00001 -0.00006 0.00010 0.00002 125 2PZ -0.00003 0.00000 -0.00004 0.00002 0.00001 126 3S 0.00681 -0.00071 0.00340 -0.00188 -0.00558 127 3PX -0.00104 0.00068 -0.00217 0.00113 0.00309 128 3PY -0.00305 -0.00001 -0.00036 0.00010 0.00191 129 3PZ 0.00061 -0.00013 0.00049 -0.00026 -0.00095 130 4XX -0.00047 -0.00004 -0.00124 0.00133 0.00118 131 4YY -0.00071 0.00002 -0.00120 0.00127 0.00108 132 4ZZ -0.00044 0.00001 -0.00122 0.00121 0.00114 133 4XY 0.00006 0.00001 0.00006 -0.00007 -0.00002 134 4XZ -0.00000 0.00001 -0.00001 -0.00002 -0.00000 135 4YZ 0.00006 -0.00000 -0.00001 0.00001 0.00002 136 10 H 1S 0.00000 -0.00004 -0.00003 0.00006 -0.00006 137 2S 0.00042 -0.00014 0.00060 -0.00028 -0.00096 138 11 H 1S -0.00007 -0.00000 -0.00033 0.00026 0.00020 139 2S -0.00039 0.00006 0.00092 -0.00083 0.00047 140 12 H 1S 0.00005 -0.00002 -0.00019 -0.00003 -0.00043 141 2S 0.00047 -0.00008 0.00135 0.00017 0.00029 142 13 H 1S -0.00007 -0.00001 -0.00027 -0.00032 0.00021 143 2S -0.00040 0.00001 0.00067 0.00103 0.00045 144 14 H 1S -0.00001 -0.00002 -0.00001 -0.00007 -0.00005 145 2S 0.00042 -0.00012 0.00053 0.00036 -0.00097 146 15 H 1S -0.00010 -0.00002 -0.00001 -0.00004 0.00001 147 2S 0.00001 0.00051 0.00010 -0.00010 0.00002 148 16 H 1S 0.00001 -0.00035 -0.00001 -0.00002 0.00000 149 2S 0.00025 0.00169 -0.00003 -0.00003 -0.00000 150 17 H 1S -0.00008 -0.00016 -0.00001 0.00001 0.00001 151 2S 0.00050 -0.00027 0.00004 -0.00006 -0.00008 152 18 H 1S 0.00001 -0.00012 -0.00001 -0.00001 0.00000 153 2S -0.00004 0.00026 0.00002 -0.00002 -0.00003 154 19 H 1S 0.00001 -0.00018 -0.00000 0.00000 -0.00000 155 2S 0.00000 0.00065 -0.00006 0.00003 0.00008 6 7 8 9 10 O O O O O Eigenvalues -- -10.18531 -10.18523 -10.18333 -10.18074 -0.85162 1 1 C 1S 0.00021 -0.00000 -0.00458 0.99277 -0.01372 2 2S 0.00008 -0.00003 -0.00020 0.05009 0.02450 3 2PX -0.00003 0.00000 0.00001 0.00002 -0.00527 4 2PY 0.00003 -0.00001 0.00007 -0.00003 -0.00834 5 2PZ 0.00004 0.00000 0.00003 -0.00007 -0.00385 6 3S -0.00049 0.00022 -0.00149 -0.01813 0.02623 7 3PX 0.00039 -0.00006 0.00060 0.00031 -0.00401 8 3PY -0.00038 -0.00010 0.00044 0.00119 -0.00258 9 3PZ -0.00032 -0.00008 0.00020 0.00068 -0.00208 10 4XX 0.00001 -0.00000 0.00008 -0.00911 0.00002 11 4YY 0.00006 0.00001 0.00011 -0.00918 0.00076 12 4ZZ 0.00003 -0.00000 0.00004 -0.00913 -0.00042 13 4XY 0.00000 0.00001 -0.00003 -0.00004 0.00066 14 4XZ 0.00001 -0.00000 -0.00000 -0.00001 0.00026 15 4YZ 0.00002 0.00001 0.00004 -0.00003 0.00073 16 2 C 1S 0.00051 0.00041 -0.08038 -0.01706 -0.02809 17 2S 0.00003 0.00001 -0.00462 -0.00106 0.05448 18 2PX 0.00003 0.00003 0.00039 0.00001 -0.02197 19 2PY 0.00000 0.00002 0.00011 -0.00024 -0.00272 20 2PZ 0.00001 0.00002 0.00004 -0.00011 -0.00178 21 3S 0.00044 -0.00028 0.00714 0.00433 0.03402 22 3PX -0.00049 0.00005 -0.00284 0.00060 0.00030 23 3PY -0.00035 -0.00023 0.00049 0.00320 -0.00671 24 3PZ -0.00017 -0.00009 0.00015 0.00138 -0.00321 25 4XX -0.00001 -0.00001 0.00044 0.00001 0.00180 26 4YY -0.00003 -0.00001 0.00045 -0.00022 -0.00065 27 4ZZ -0.00001 -0.00002 0.00058 -0.00005 -0.00248 28 4XY -0.00000 -0.00002 -0.00012 -0.00012 0.00082 29 4XZ -0.00000 -0.00001 -0.00006 -0.00006 0.00058 30 4YZ -0.00000 -0.00001 -0.00006 -0.00012 0.00109 31 3 C 1S -0.00217 -0.00298 0.98948 0.00325 -0.05143 32 2S -0.00017 -0.00030 0.04944 0.00014 0.09734 33 2PX -0.00004 -0.00004 -0.00013 -0.00004 -0.02421 34 2PY -0.00000 0.00001 0.00017 -0.00005 0.01845 35 2PZ 0.00002 -0.00001 0.00009 -0.00004 0.00681 36 3S 0.00107 0.00195 -0.01645 -0.00042 0.06976 37 3PX -0.00125 -0.00069 0.00030 0.00144 -0.01360 38 3PY -0.00012 0.00080 -0.00255 -0.00047 0.00378 39 3PZ 0.00006 0.00017 -0.00097 -0.00014 0.00190 40 4XX 0.00010 0.00014 -0.00892 0.00007 0.00458 41 4YY 0.00006 0.00009 -0.00932 -0.00004 -0.00056 42 4ZZ 0.00002 -0.00000 -0.00945 -0.00006 -0.00529 43 4XY -0.00002 -0.00002 0.00012 0.00001 -0.00202 44 4XZ -0.00003 -0.00002 0.00006 0.00001 -0.00049 45 4YZ -0.00001 -0.00000 0.00008 0.00002 0.00201 46 4 C 1S -0.02386 -0.02881 -0.01379 0.00002 -0.10675 47 2S -0.00173 -0.00212 -0.00093 0.00002 0.20701 48 2PX 0.00012 0.00035 -0.00028 -0.00004 -0.03744 49 2PY -0.00038 0.00014 0.00009 0.00000 0.01254 50 2PZ 0.00005 -0.00008 0.00005 -0.00000 0.00389 51 3S 0.00866 0.01074 0.00528 0.00027 0.11421 52 3PX -0.00410 -0.00670 0.00234 0.00087 -0.01059 53 3PY 0.00448 0.00049 0.00038 -0.00090 0.00713 54 3PZ 0.00005 0.00110 -0.00024 -0.00003 0.00109 55 4XX 0.00001 -0.00009 -0.00031 -0.00001 0.00202 56 4YY -0.00018 -0.00014 -0.00019 -0.00005 0.00213 57 4ZZ 0.00004 0.00003 -0.00002 -0.00001 -0.01093 58 4XY 0.00003 -0.00010 0.00017 -0.00002 -0.00077 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0.00009 0.00002 -0.00002 0.03151 139 2S 0.00067 0.00079 0.00032 0.00007 0.00284 140 12 H 1S -0.00010 -0.00011 -0.00005 -0.00003 0.03048 141 2S -0.00056 -0.00068 -0.00021 -0.00009 0.00358 142 13 H 1S 0.00006 0.00015 -0.00000 -0.00000 0.03138 143 2S 0.00061 0.00083 0.00025 0.00004 0.00231 144 14 H 1S -0.00005 -0.00048 -0.00010 0.00001 0.03620 145 2S -0.00080 0.00050 -0.00011 0.00014 0.00419 146 15 H 1S -0.00002 0.00000 -0.00034 -0.00004 0.02306 147 2S -0.00006 0.00019 0.00143 0.00002 0.00346 148 16 H 1S 0.00000 -0.00001 0.00005 -0.00007 0.01072 149 2S 0.00006 -0.00001 0.00029 0.00032 -0.00154 150 17 H 1S -0.00012 -0.00002 0.00005 -0.00002 0.00870 151 2S 0.00098 0.00003 0.00026 0.00274 0.00005 152 18 H 1S 0.00002 -0.00000 0.00004 -0.00002 0.00562 153 2S 0.00003 0.00002 -0.00007 0.00264 0.00130 154 19 H 1S 0.00005 -0.00001 0.00007 0.00002 0.00593 155 2S -0.00010 -0.00000 -0.00007 0.00275 0.00051 11 12 13 14 15 O O O O O Eigenvalues -- -0.79226 -0.74308 -0.73796 -0.68163 -0.60374 1 1 C 1S 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0.08567 122 2S -0.00067 -0.06676 -0.23767 0.09850 -0.17579 123 2PX 0.04929 0.06213 0.01621 0.00382 -0.00107 124 2PY -0.02964 -0.07035 0.01444 -0.01642 -0.06976 125 2PZ -0.00348 -0.00071 -0.00430 0.00322 0.01390 126 3S 0.00979 -0.05466 -0.17864 0.07891 -0.14820 127 3PX 0.00364 0.00654 -0.00815 0.01283 -0.02117 128 3PY -0.00870 -0.00881 -0.00717 0.00113 -0.03063 129 3PZ 0.00251 -0.00147 0.00374 0.00110 0.01078 130 4XX -0.00328 -0.00771 -0.00078 -0.00253 -0.00045 131 4YY 0.00361 0.00719 -0.00188 0.00159 0.00434 132 4ZZ -0.00008 0.00312 0.01066 -0.00417 0.00616 133 4XY -0.00060 0.00148 0.00144 0.00249 -0.00388 134 4XZ 0.00106 0.00213 0.00294 -0.00070 0.00274 135 4YZ -0.00064 -0.00092 0.00276 -0.00198 0.00180 136 10 H 1S 0.00813 -0.02368 -0.07020 0.03431 -0.08882 137 2S 0.00672 -0.00829 -0.00848 0.00963 -0.02702 138 11 H 1S -0.02507 -0.06446 -0.03552 -0.01620 0.01903 139 2S -0.00444 -0.01192 -0.00640 -0.00473 0.00607 140 12 H 1S -0.03457 -0.04639 0.03833 -0.05283 0.08120 141 2S -0.00424 -0.00854 0.00716 -0.01254 0.02555 142 13 H 1S -0.02705 0.01618 0.07320 -0.00325 -0.08679 143 2S -0.00544 0.00251 0.01345 -0.00042 -0.02824 144 14 H 1S 0.00212 0.06616 0.03310 0.02880 0.01255 145 2S 0.00573 0.01029 0.00746 0.00089 0.00085 146 15 H 1S 0.05861 0.01574 0.00152 -0.08657 0.01840 147 2S 0.00535 0.00534 0.00129 -0.02007 0.00648 148 16 H 1S 0.06190 -0.03790 0.03450 -0.02727 -0.07005 149 2S 0.00964 -0.00849 0.00804 -0.00930 -0.02754 150 17 H 1S 0.04529 -0.04774 0.03339 0.09044 0.04667 151 2S 0.00562 -0.00902 0.00507 0.02546 0.01762 152 18 H 1S 0.04233 -0.04983 0.03996 0.09507 0.04951 153 2S 0.00747 -0.01133 0.00747 0.02852 0.01726 154 19 H 1S 0.04268 -0.04921 0.03858 0.09413 0.04904 155 2S 0.00465 -0.00953 0.00690 0.02763 0.01884 16 17 18 19 20 O O O O O Eigenvalues -- -0.59881 -0.54369 -0.49626 -0.47191 -0.45466 1 1 C 1S 0.01324 -0.03233 -0.02431 0.00441 0.00369 2 2S -0.02591 0.06479 0.04825 -0.00992 -0.00490 3 2PX 0.01232 -0.01813 0.01577 -0.16930 0.08427 4 2PY -0.03100 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V V V Eigenvalues -- 1.95359 1.98431 2.00117 2.02090 2.05344 1 1 C 1S -0.00091 0.00147 0.01533 -0.01282 0.00025 2 2S -0.24915 0.07967 -0.07681 0.02424 -0.07528 3 2PX 0.04220 -0.02785 -0.00932 -0.02533 0.02439 4 2PY 0.07826 -0.01857 0.07582 -0.07579 0.01286 5 2PZ 0.03215 -0.02100 0.06203 -0.01919 0.00608 6 3S 0.30340 -0.10527 -0.10839 0.28974 0.10020 7 3PX 0.11187 -0.06274 -0.01974 -0.27604 0.10613 8 3PY -0.05657 0.07804 -0.22224 0.21334 -0.19839 9 3PZ -0.31644 0.10308 0.04697 -0.14884 0.32794 10 4XX -0.22661 0.06773 -0.02819 0.21993 0.12593 11 4YY 0.12178 -0.08474 0.28275 -0.30739 0.15680 12 4ZZ 0.12471 0.01193 -0.26136 0.11167 -0.27211 13 4XY 0.10421 0.03558 0.01413 0.08477 -0.06826 14 4XZ 0.00254 -0.07441 0.06397 -0.23903 0.24165 15 4YZ -0.02395 0.05798 0.30837 -0.09187 -0.06880 16 2 C 1S 0.02450 -0.00978 -0.01173 0.01269 0.00207 17 2S 0.11380 -0.06373 -0.50666 0.27999 -0.04498 18 2PX -0.13336 0.04107 0.13921 0.00198 -0.02191 19 2PY -0.05992 0.03571 -0.09332 0.20825 -0.04468 20 2PZ 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-0.00000 154 19 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 155 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 146 147 148 149 150 146 15 H 1S 0.21817 147 2S 0.11591 0.16529 148 16 H 1S -0.00004 -0.00161 0.21769 149 2S -0.00172 -0.00724 0.11479 0.15814 150 17 H 1S 0.00000 0.00000 0.00000 0.00033 0.21115 151 2S 0.00000 0.00004 0.00037 0.00389 0.10108 152 18 H 1S -0.00000 -0.00000 -0.00001 -0.00065 -0.00042 153 2S -0.00000 -0.00016 -0.00074 -0.00257 -0.00612 154 19 H 1S -0.00000 -0.00000 -0.00000 0.00008 -0.00040 155 2S -0.00000 -0.00017 0.00005 0.00107 -0.00648 151 152 153 154 155 151 2S 0.13229 152 18 H 1S -0.00546 0.21195 153 2S -0.01399 0.10818 0.14216 154 19 H 1S -0.00627 -0.00041 -0.00694 0.21110 155 2S -0.01815 -0.00677 -0.02068 0.10820 0.14411 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.67650 3 2PX 0.72580 4 2PY 0.70227 5 2PZ 0.70966 6 3S 0.64007 7 3PX 0.36725 8 3PY 0.30725 9 3PZ 0.34520 10 4XX 0.00374 11 4YY -0.00101 12 4ZZ 0.00014 13 4XY 0.00594 14 4XZ 0.01041 15 4YZ 0.00941 16 2 C 1S 1.99184 17 2S 0.70837 18 2PX 0.76110 19 2PY 0.69970 20 2PZ 0.58229 21 3S 0.52133 22 3PX 0.23580 23 3PY 0.20116 24 3PZ 0.38392 25 4XX 0.00692 26 4YY -0.00172 27 4ZZ -0.02083 28 4XY 0.01346 29 4XZ 0.00597 30 4YZ 0.00449 31 3 C 1S 1.99184 32 2S 0.70823 33 2PX 0.75192 34 2PY 0.71728 35 2PZ 0.59802 36 3S 0.50633 37 3PX 0.20622 38 3PY 0.27715 39 3PZ 0.42045 40 4XX 0.00389 41 4YY 0.00699 42 4ZZ -0.02134 43 4XY 0.00902 44 4XZ 0.00730 45 4YZ 0.00329 46 4 C 1S 1.99190 47 2S 0.71504 48 2PX 0.74254 49 2PY 0.75770 50 2PZ 0.57813 51 3S 0.45700 52 3PX 0.15257 53 3PY 0.07166 54 3PZ 0.36686 55 4XX 0.00222 56 4YY 0.00093 57 4ZZ -0.02201 58 4XY 0.01362 59 4XZ 0.00629 60 4YZ 0.00610 61 5 C 1S 1.99190 62 2S 0.71045 63 2PX 0.75568 64 2PY 0.74159 65 2PZ 0.57798 66 3S 0.52826 67 3PX 0.20719 68 3PY 0.23991 69 3PZ 0.42172 70 4XX 0.00071 71 4YY 0.01240 72 4ZZ -0.02285 73 4XY 0.01073 74 4XZ 0.00604 75 4YZ 0.00253 76 6 C 1S 1.99189 77 2S 0.71095 78 2PX 0.74907 79 2PY 0.75282 80 2PZ 0.57435 81 3S 0.51520 82 3PX 0.21655 83 3PY 0.19256 84 3PZ 0.41617 85 4XX 0.00525 86 4YY 0.00343 87 4ZZ -0.02267 88 4XY 0.01381 89 4XZ 0.00452 90 4YZ 0.00513 91 7 C 1S 1.99188 92 2S 0.71081 93 2PX 0.74452 94 2PY 0.75437 95 2PZ 0.57735 96 3S 0.51355 97 3PX 0.22667 98 3PY 0.18716 99 3PZ 0.41423 100 4XX 0.01087 101 4YY 0.00054 102 4ZZ -0.02265 103 4XY 0.01194 104 4XZ 0.00297 105 4YZ 0.00574 106 8 C 1S 1.99189 107 2S 0.71090 108 2PX 0.75490 109 2PY 0.74471 110 2PZ 0.57612 111 3S 0.51624 112 3PX 0.18168 113 3PY 0.23129 114 3PZ 0.41515 115 4XX -0.00010 116 4YY 0.01251 117 4ZZ -0.02260 118 4XY 0.01061 119 4XZ 0.00627 120 4YZ 0.00279 121 9 C 1S 1.99193 122 2S 0.70974 123 2PX 0.75067 124 2PY 0.74416 125 2PZ 0.58206 126 3S 0.53114 127 3PX 0.22029 128 3PY 0.23507 129 3PZ 0.41234 130 4XX 0.00485 131 4YY 0.00343 132 4ZZ -0.02208 133 4XY 0.01344 134 4XZ 0.00480 135 4YZ 0.00507 136 10 H 1S 0.53427 137 2S 0.33036 138 11 H 1S 0.53363 139 2S 0.33786 140 12 H 1S 0.53347 141 2S 0.33836 142 13 H 1S 0.53358 143 2S 0.33759 144 14 H 1S 0.53353 145 2S 0.33970 146 15 H 1S 0.53381 147 2S 0.33946 148 16 H 1S 0.53410 149 2S 0.33996 150 17 H 1S 0.52475 151 2S 0.30931 152 18 H 1S 0.52515 153 2S 0.32135 154 19 H 1S 0.52246 155 2S 0.31938 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.123961 0.375980 -0.038017 -0.015929 0.000035 0.000012 2 C 0.375980 4.882222 0.646449 -0.029100 0.004965 -0.000248 3 C -0.038017 0.646449 4.976648 0.385865 -0.047489 0.006650 4 C -0.015929 -0.029100 0.385865 4.635458 0.515109 -0.012789 5 C 0.000035 0.004965 -0.047489 0.515109 5.007933 0.513438 6 C 0.000012 -0.000248 0.006650 -0.012789 0.513438 4.875693 7 C -0.000001 0.000019 0.000380 -0.033855 -0.034318 0.545888 8 C -0.000143 0.000191 0.007133 -0.014977 -0.047972 -0.025759 9 C -0.001632 -0.011633 -0.054745 0.531156 -0.046496 -0.046659 10 H 0.000817 0.001761 -0.008526 -0.041817 0.006088 0.000363 11 H 0.000001 0.000000 -0.000181 0.003412 0.000875 0.004559 12 H 0.000000 -0.000000 0.000005 0.000622 0.004809 -0.043318 13 H 0.000000 0.000001 -0.000174 0.003573 -0.039679 0.357314 14 H 0.000005 0.000393 -0.008730 -0.047328 0.354936 -0.046281 15 H 0.006473 -0.044693 0.353369 -0.049141 -0.007713 0.000208 16 H -0.061207 0.358856 -0.025067 0.005155 -0.000170 0.000003 17 H 0.370515 -0.032863 -0.006552 0.003835 -0.000107 -0.000017 18 H 0.366662 -0.028170 0.001850 0.000224 0.000006 -0.000000 19 H 0.366937 -0.030324 -0.002300 0.001074 0.000005 -0.000000 7 8 9 10 11 12 1 C -0.000001 -0.000143 -0.001632 0.000817 0.000001 0.000000 2 C 0.000019 0.000191 -0.011633 0.001761 0.000000 -0.000000 3 C 0.000380 0.007133 -0.054745 -0.008526 -0.000181 0.000005 4 C -0.033855 -0.014977 0.531156 -0.041817 0.003412 0.000622 5 C -0.034318 -0.047972 -0.046496 0.006088 0.000875 0.004809 6 C 0.545888 -0.025759 -0.046659 0.000363 0.004559 -0.043318 7 C 4.856841 0.548656 -0.035221 0.004713 -0.043031 0.358527 8 C 0.548656 4.881606 0.511836 -0.046634 0.356544 -0.043300 9 C -0.035221 0.511836 5.002207 0.355278 -0.039267 0.004827 10 H 0.004713 -0.046634 0.355278 0.597532 -0.005562 -0.000178 11 H -0.043031 0.356544 -0.039267 -0.005562 0.599884 -0.005567 12 H 0.358527 -0.043300 0.004827 -0.000178 -0.005567 0.601125 13 H -0.043553 0.004632 0.000775 0.000017 -0.000192 -0.005542 14 H 0.004922 0.000318 0.006287 -0.000178 0.000018 -0.000180 15 H -0.000000 -0.000161 0.005063 -0.000027 0.000003 -0.000000 16 H 0.000000 0.000002 -0.000024 -0.000079 -0.000000 0.000000 17 H -0.000024 0.000424 0.006219 -0.000300 -0.000013 0.000000 18 H -0.000000 0.000001 0.000271 0.000117 -0.000000 -0.000000 19 H 0.000001 -0.000039 -0.001327 0.001251 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000005 0.006473 -0.061207 0.370515 0.366662 2 C 0.000001 0.000393 -0.044693 0.358856 -0.032863 -0.028170 3 C -0.000174 -0.008730 0.353369 -0.025067 -0.006552 0.001850 4 C 0.003573 -0.047328 -0.049141 0.005155 0.003835 0.000224 5 C -0.039679 0.354936 -0.007713 -0.000170 -0.000107 0.000006 6 C 0.357314 -0.046281 0.000208 0.000003 -0.000017 -0.000000 7 C -0.043553 0.004922 -0.000000 0.000000 -0.000024 -0.000000 8 C 0.004632 0.000318 -0.000161 0.000002 0.000424 0.000001 9 C 0.000775 0.006287 0.005063 -0.000024 0.006219 0.000271 10 H 0.000017 -0.000178 -0.000027 -0.000079 -0.000300 0.000117 11 H -0.000192 0.000018 0.000003 -0.000000 -0.000013 -0.000000 12 H -0.005542 -0.000180 -0.000000 0.000000 0.000000 -0.000000 13 H 0.599819 -0.005818 -0.000005 -0.000000 -0.000000 0.000000 14 H -0.005818 0.609385 0.005518 -0.000022 -0.000006 -0.000000 15 H -0.000005 0.005518 0.615287 -0.010618 0.000045 -0.000162 16 H -0.000000 -0.000022 -0.010618 0.605413 0.004587 -0.003980 17 H -0.000000 -0.000006 0.000045 0.004587 0.545612 -0.025992 18 H 0.000000 -0.000000 -0.000162 -0.003980 -0.025992 0.570468 19 H -0.000000 0.000000 -0.000173 0.001211 -0.031302 -0.034791 19 1 C 0.366937 2 C -0.030324 3 C -0.002300 4 C 0.001074 5 C 0.000005 6 C -0.000000 7 C 0.000001 8 C -0.000039 9 C -0.001327 10 H 0.001251 11 H 0.000000 12 H 0.000000 13 H -0.000000 14 H 0.000000 15 H -0.000173 16 H 0.001211 17 H -0.031302 18 H -0.034791 19 H 0.571613 Mulliken charges: 1 1 C -0.494469 2 C -0.093807 3 C -0.186567 4 C 0.159455 5 C -0.184256 6 C -0.129056 7 C -0.129944 8 C -0.132359 9 C -0.186912 10 H 0.135364 11 H 0.128517 12 H 0.128169 13 H 0.128830 14 H 0.126762 15 H 0.126729 16 H 0.125941 17 H 0.165940 18 H 0.153496 19 H 0.158166 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016867 2 C 0.032135 3 C -0.059838 4 C 0.159455 5 C -0.057494 6 C -0.000226 7 C -0.001775 8 C -0.003842 9 C -0.051548 Electronic spatial extent (au): = 1352.2407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2115 Y= 0.1917 Z= 0.0825 Tot= 0.2972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.9694 YY= -49.3248 ZZ= -56.9929 XY= 0.2765 XZ= -0.8468 YZ= -0.4665 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4596 YY= 2.1042 ZZ= -5.5639 XY= 0.2765 XZ= -0.8468 YZ= -0.4665 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3292 YYY= -0.7238 ZZZ= 1.2685 XYY= -2.7874 XXY= 1.2818 XXZ= 4.5888 XZZ= 3.0995 YZZ= 0.7618 YYZ= -2.1766 XYZ= 2.3850 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1257.4181 YYYY= -387.3430 ZZZZ= -104.0694 XXXY= -4.5636 XXXZ= -8.2188 YYYX= -3.9566 YYYZ= -4.3507 ZZZX= 3.4095 ZZZY= 0.7279 XXYY= -278.4176 XXZZ= -252.4561 YYZZ= -88.1063 XXYZ= -1.9447 YYXZ= -6.0047 ZZXY= 3.1082 N-N= 3.941947967250D+02 E-N=-1.595568152843D+03 KE= 3.454747046931D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.194635 15.880969 2 O -10.188343 15.880196 3 O -10.187058 15.873175 4 O -10.186845 15.878083 5 O -10.186160 15.885804 6 O -10.185309 15.882780 7 O -10.185230 15.883019 8 O -10.183329 15.881750 9 O -10.180743 15.882125 10 O -0.851624 1.482838 11 O -0.792259 1.500786 12 O -0.743081 1.550861 13 O -0.737963 1.593426 14 O -0.681629 1.485505 15 O -0.603743 1.476253 16 O -0.598810 1.448378 17 O -0.543690 1.220868 18 O -0.496257 1.157813 19 O -0.471911 1.112239 20 O -0.454664 1.290753 21 O -0.431930 1.342593 22 O -0.416506 1.199952 23 O -0.414793 1.226212 24 O -0.407583 1.061711 25 O -0.373390 1.172388 26 O -0.366675 1.152054 27 O -0.357917 1.163979 28 O -0.335888 1.378200 29 O -0.327249 1.396346 30 O -0.278775 1.093977 31 O -0.246295 1.121910 32 O -0.217850 1.180408 33 V -0.020109 1.335052 34 V 0.003194 1.342665 35 V 0.056847 1.431689 36 V 0.092339 0.952535 37 V 0.113980 0.955453 38 V 0.124188 0.976875 39 V 0.149852 1.003628 40 V 0.160009 1.219922 41 V 0.168753 1.151066 42 V 0.175002 1.041992 43 V 0.181877 1.174980 44 V 0.191663 1.202067 45 V 0.200033 1.242843 46 V 0.210432 1.336841 47 V 0.238749 1.695753 48 V 0.283833 1.594950 49 V 0.309101 1.502603 50 V 0.323985 1.566128 51 V 0.332351 1.741714 52 V 0.376368 1.814472 53 V 0.413776 1.418035 54 V 0.460862 1.659105 55 V 0.511391 1.915411 56 V 0.521692 2.150667 57 V 0.542189 1.957515 58 V 0.548062 2.193264 59 V 0.566105 2.133106 60 V 0.576645 1.969770 61 V 0.589715 2.348527 62 V 0.598158 2.237685 63 V 0.602982 2.053849 64 V 0.605922 2.137680 65 V 0.612968 2.022026 66 V 0.619107 2.102623 67 V 0.630138 2.125242 68 V 0.633770 1.925370 69 V 0.651540 1.977532 70 V 0.675637 2.242157 71 V 0.691089 2.178071 72 V 0.728653 2.300660 73 V 0.732765 2.263085 74 V 0.778139 2.547406 75 V 0.796259 2.303504 76 V 0.830038 2.754316 77 V 0.839029 2.706223 78 V 0.843216 2.728983 79 V 0.859078 2.668524 80 V 0.874246 2.679001 81 V 0.890708 2.546210 82 V 0.897831 2.490958 83 V 0.909425 2.566204 84 V 0.924474 2.532514 85 V 0.940503 2.576070 86 V 0.959968 2.581180 87 V 0.986729 2.448420 88 V 1.001526 2.444236 89 V 1.004214 2.339201 90 V 1.027269 2.603756 91 V 1.084372 2.204373 92 V 1.126897 2.282185 93 V 1.145038 2.307355 94 V 1.175816 2.301162 95 V 1.187319 2.348400 96 V 1.239880 2.439032 97 V 1.251488 2.442507 98 V 1.277789 2.415784 99 V 1.415053 2.494882 100 V 1.430511 2.564094 101 V 1.443877 2.551259 102 V 1.453056 2.607852 103 V 1.490627 2.645300 104 V 1.497488 2.664600 105 V 1.510507 2.678117 106 V 1.525294 2.692738 107 V 1.541089 2.697575 108 V 1.588799 2.729281 109 V 1.749665 3.069979 110 V 1.786107 3.038285 111 V 1.812855 3.195582 112 V 1.828224 3.054063 113 V 1.888644 3.199305 114 V 1.900827 3.185333 115 V 1.913843 3.091519 116 V 1.953590 3.341755 117 V 1.984311 3.487104 118 V 2.001172 3.429651 119 V 2.020904 3.425099 120 V 2.053441 3.502956 121 V 2.075436 3.409446 122 V 2.143617 3.514219 123 V 2.146591 3.472468 124 V 2.153695 3.445364 125 V 2.190934 3.544126 126 V 2.210537 3.538528 127 V 2.285308 3.564835 128 V 2.294207 3.596734 129 V 2.307367 3.608071 130 V 2.317206 3.573840 131 V 2.371149 3.741324 132 V 2.401859 3.869837 133 V 2.478395 3.842346 134 V 2.531595 3.953860 135 V 2.578863 4.116251 136 V 2.590020 4.005697 137 V 2.646917 4.018691 138 V 2.690950 4.377696 139 V 2.716616 4.479812 140 V 2.747897 4.538939 141 V 2.762903 4.506218 142 V 2.772550 4.330673 143 V 2.880515 4.710402 144 V 3.006559 4.819108 145 V 3.159149 5.111530 146 V 3.419189 5.254486 147 V 4.086266 10.197367 148 V 4.102940 10.205300 149 V 4.121035 10.195388 150 V 4.151139 10.189456 151 V 4.236979 10.186607 152 V 4.335706 10.143661 153 V 4.355104 10.185434 154 V 4.478042 10.081749 155 V 4.719565 10.381205 Total kinetic energy from orbitals= 3.454747046931D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C9H10 benzylic cis Storage needed: 73332 in NPA, 96941 in NBO ( 104855605 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99941 -10.05011 2 C 1 S Val( 2S) 1.10453 -0.25445 3 C 1 S Ryd( 3S) 0.00031 1.28563 4 C 1 S Ryd( 4S) 0.00001 4.20833 5 C 1 px Val( 2p) 1.24975 -0.08351 6 C 1 px Ryd( 3p) 0.00228 0.69125 7 C 1 py Val( 2p) 1.13301 -0.07415 8 C 1 py Ryd( 3p) 0.00087 0.54912 9 C 1 pz Val( 2p) 1.21970 -0.08141 10 C 1 pz Ryd( 3p) 0.00044 0.65654 11 C 1 dxy Ryd( 3d) 0.00052 2.02447 12 C 1 dxz Ryd( 3d) 0.00104 2.19284 13 C 1 dyz Ryd( 3d) 0.00087 2.15736 14 C 1 dx2y2 Ryd( 3d) 0.00063 2.11467 15 C 1 dz2 Ryd( 3d) 0.00023 1.82883 16 C 2 S Cor( 1S) 1.99908 -10.04558 17 C 2 S Val( 2S) 0.96762 -0.17413 18 C 2 S Ryd( 3S) 0.00093 1.09852 19 C 2 S Ryd( 4S) 0.00004 4.07133 20 C 2 px Val( 2p) 1.15214 -0.03251 21 C 2 px Ryd( 3p) 0.00336 0.77372 22 C 2 py Val( 2p) 1.06419 -0.04095 23 C 2 py Ryd( 3p) 0.00369 0.87455 24 C 2 pz Val( 2p) 0.99334 -0.08376 25 C 2 pz Ryd( 3p) 0.00222 0.66340 26 C 2 dxy Ryd( 3d) 0.00090 2.32758 27 C 2 dxz Ryd( 3d) 0.00064 1.96348 28 C 2 dyz Ryd( 3d) 0.00040 2.06396 29 C 2 dx2y2 Ryd( 3d) 0.00056 2.26399 30 C 2 dz2 Ryd( 3d) 0.00043 2.09179 31 C 3 S Cor( 1S) 1.99902 -10.03502 32 C 3 S Val( 2S) 0.95216 -0.15550 33 C 3 S Ryd( 3S) 0.00109 1.13096 34 C 3 S Ryd( 4S) 0.00004 4.05786 35 C 3 px Val( 2p) 1.06318 -0.02006 36 C 3 px Ryd( 3p) 0.00353 0.74988 37 C 3 py Val( 2p) 1.17027 -0.05288 38 C 3 py Ryd( 3p) 0.00538 1.02137 39 C 3 pz Val( 2p) 1.04531 -0.08793 40 C 3 pz Ryd( 3p) 0.00117 0.67632 41 C 3 dxy Ryd( 3d) 0.00059 2.33128 42 C 3 dxz Ryd( 3d) 0.00068 2.06703 43 C 3 dyz Ryd( 3d) 0.00037 1.95800 44 C 3 dx2y2 Ryd( 3d) 0.00085 2.43461 45 C 3 dz2 Ryd( 3d) 0.00037 2.15483 46 C 4 S Cor( 1S) 1.99900 -10.04169 47 C 4 S Val( 2S) 0.88278 -0.12708 48 C 4 S Ryd( 3S) 0.00045 1.06748 49 C 4 S Ryd( 4S) 0.00006 4.17611 50 C 4 px Val( 2p) 1.07957 -0.03905 51 C 4 px Ryd( 3p) 0.00558 1.15810 52 C 4 py Val( 2p) 1.09243 -0.04191 53 C 4 py Ryd( 3p) 0.00496 1.03948 54 C 4 pz Val( 2p) 1.00244 -0.08572 55 C 4 pz Ryd( 3p) 0.00103 0.72304 56 C 4 dxy Ryd( 3d) 0.00075 2.46402 57 C 4 dxz Ryd( 3d) 0.00061 2.00468 58 C 4 dyz Ryd( 3d) 0.00051 2.01478 59 C 4 dx2y2 Ryd( 3d) 0.00071 2.43699 60 C 4 dz2 Ryd( 3d) 0.00037 2.26869 61 C 5 S Cor( 1S) 1.99905 -10.03607 62 C 5 S Val( 2S) 0.95218 -0.15480 63 C 5 S Ryd( 3S) 0.00057 1.22797 64 C 5 S Ryd( 4S) 0.00005 4.02127 65 C 5 px Val( 2p) 1.06228 -0.03004 66 C 5 px Ryd( 3p) 0.00342 0.76016 67 C 5 py Val( 2p) 1.18512 -0.04900 68 C 5 py Ryd( 3p) 0.00501 1.11820 69 C 5 pz Val( 2p) 1.00349 -0.09270 70 C 5 pz Ryd( 3p) 0.00075 0.64699 71 C 5 dxy Ryd( 3d) 0.00064 2.37031 72 C 5 dxz Ryd( 3d) 0.00050 2.02468 73 C 5 dyz Ryd( 3d) 0.00033 1.87825 74 C 5 dx2y2 Ryd( 3d) 0.00084 2.39270 75 C 5 dz2 Ryd( 3d) 0.00043 2.23756 76 C 6 S Cor( 1S) 1.99909 -10.03914 77 C 6 S Val( 2S) 0.96033 -0.16248 78 C 6 S Ryd( 3S) 0.00058 1.27194 79 C 6 S Ryd( 4S) 0.00003 3.95180 80 C 6 px Val( 2p) 1.13396 -0.04073 81 C 6 px Ryd( 3p) 0.00476 0.92816 82 C 6 py Val( 2p) 1.11548 -0.03870 83 C 6 py Ryd( 3p) 0.00477 0.87429 84 C 6 pz Val( 2p) 1.00906 -0.09325 85 C 6 pz Ryd( 3p) 0.00085 0.65705 86 C 6 dxy Ryd( 3d) 0.00083 2.35918 87 C 6 dxz Ryd( 3d) 0.00046 1.93460 88 C 6 dyz Ryd( 3d) 0.00049 1.94393 89 C 6 dx2y2 Ryd( 3d) 0.00062 2.37205 90 C 6 dz2 Ryd( 3d) 0.00040 2.21802 91 C 7 S Cor( 1S) 1.99909 -10.03946 92 C 7 S Val( 2S) 0.96255 -0.16404 93 C 7 S Ryd( 3S) 0.00052 1.26591 94 C 7 S Ryd( 4S) 0.00003 3.95375 95 C 7 px Val( 2p) 1.17594 -0.04762 96 C 7 px Ryd( 3p) 0.00488 1.06743 97 C 7 py Val( 2p) 1.07719 -0.03289 98 C 7 py Ryd( 3p) 0.00439 0.74645 99 C 7 pz Val( 2p) 1.00752 -0.09250 100 C 7 pz Ryd( 3p) 0.00100 0.63775 101 C 7 dxy Ryd( 3d) 0.00073 2.35432 102 C 7 dxz Ryd( 3d) 0.00036 1.89904 103 C 7 dyz Ryd( 3d) 0.00048 1.99582 104 C 7 dx2y2 Ryd( 3d) 0.00075 2.35271 105 C 7 dz2 Ryd( 3d) 0.00044 2.21281 106 C 8 S Cor( 1S) 1.99909 -10.03922 107 C 8 S Val( 2S) 0.96005 -0.16266 108 C 8 S Ryd( 3S) 0.00059 1.26053 109 C 8 S Ryd( 4S) 0.00004 3.96297 110 C 8 px Val( 2p) 1.06627 -0.03112 111 C 8 px Ryd( 3p) 0.00434 0.71124 112 C 8 py Val( 2p) 1.18763 -0.04972 113 C 8 py Ryd( 3p) 0.00516 1.10804 114 C 8 pz Val( 2p) 1.00423 -0.09197 115 C 8 pz Ryd( 3p) 0.00090 0.64373 116 C 8 dxy Ryd( 3d) 0.00063 2.36099 117 C 8 dxz Ryd( 3d) 0.00053 2.02886 118 C 8 dyz Ryd( 3d) 0.00036 1.87846 119 C 8 dx2y2 Ryd( 3d) 0.00083 2.34670 120 C 8 dz2 Ryd( 3d) 0.00044 2.21387 121 C 9 S Cor( 1S) 1.99905 -10.03579 122 C 9 S Val( 2S) 0.95167 -0.15365 123 C 9 S Ryd( 3S) 0.00061 1.22512 124 C 9 S Ryd( 4S) 0.00005 4.04968 125 C 9 px Val( 2p) 1.13552 -0.04490 126 C 9 px Ryd( 3p) 0.00408 0.99416 127 C 9 py Val( 2p) 1.10593 -0.03423 128 C 9 py Ryd( 3p) 0.00434 0.88081 129 C 9 pz Val( 2p) 1.01837 -0.09243 130 C 9 pz Ryd( 3p) 0.00089 0.70141 131 C 9 dxy Ryd( 3d) 0.00082 2.38496 132 C 9 dxz Ryd( 3d) 0.00048 1.94737 133 C 9 dyz Ryd( 3d) 0.00047 1.98247 134 C 9 dx2y2 Ryd( 3d) 0.00061 2.38735 135 C 9 dz2 Ryd( 3d) 0.00037 2.22487 136 H 10 S Val( 1S) 0.76254 0.10081 137 H 10 S Ryd( 2S) 0.00105 0.64147 138 H 11 S Val( 1S) 0.76335 0.09784 139 H 11 S Ryd( 2S) 0.00087 0.56898 140 H 12 S Val( 1S) 0.76389 0.09817 141 H 12 S Ryd( 2S) 0.00084 0.56802 142 H 13 S Val( 1S) 0.76313 0.09810 143 H 13 S Ryd( 2S) 0.00087 0.56874 144 H 14 S Val( 1S) 0.76580 0.09513 145 H 14 S Ryd( 2S) 0.00107 0.57856 146 H 15 S Val( 1S) 0.76748 0.09374 147 H 15 S Ryd( 2S) 0.00127 0.61582 148 H 16 S Val( 1S) 0.77473 0.09436 149 H 16 S Ryd( 2S) 0.00115 0.60615 150 H 17 S Val( 1S) 0.75799 0.09419 151 H 17 S Ryd( 2S) 0.00107 0.71942 152 H 18 S Val( 1S) 0.75783 0.08700 153 H 18 S Ryd( 2S) 0.00092 0.64753 154 H 19 S Val( 1S) 0.75817 0.08022 155 H 19 S Ryd( 2S) 0.00098 0.66212 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.71360 1.99941 4.70699 0.00720 6.71360 C 2 -0.18953 1.99908 4.17728 0.01317 6.18953 C 3 -0.24401 1.99902 4.23092 0.01407 6.24401 C 4 -0.07126 1.99900 4.05722 0.01503 6.07126 C 5 -0.21466 1.99905 4.20306 0.01255 6.21466 C 6 -0.23172 1.99909 4.21883 0.01379 6.23172 C 7 -0.23588 1.99909 4.22320 0.01359 6.23588 C 8 -0.23111 1.99909 4.21818 0.01384 6.23111 C 9 -0.22326 1.99905 4.21149 0.01273 6.22326 H 10 0.23642 0.00000 0.76254 0.00105 0.76358 H 11 0.23578 0.00000 0.76335 0.00087 0.76422 H 12 0.23527 0.00000 0.76389 0.00084 0.76473 H 13 0.23600 0.00000 0.76313 0.00087 0.76400 H 14 0.23313 0.00000 0.76580 0.00107 0.76687 H 15 0.23125 0.00000 0.76748 0.00127 0.76875 H 16 0.22413 0.00000 0.77473 0.00115 0.77587 H 17 0.24094 0.00000 0.75799 0.00107 0.75906 H 18 0.24125 0.00000 0.75783 0.00092 0.75875 H 19 0.24086 0.00000 0.75817 0.00098 0.75914 ======================================================================= * Total * 0.00000 17.99190 45.88206 0.12604 64.00000 Natural Population -------------------------------------------------------- Core 17.99190 ( 99.9550% of 18) Valence 45.88206 ( 99.7436% of 46) Natural Minimal Basis 63.87396 ( 99.8031% of 64) Natural Rydberg Basis 0.12604 ( 0.1969% of 64) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.60) C 2 [core]2S( 0.97)2p( 3.21)3p( 0.01) C 3 [core]2S( 0.95)2p( 3.28)3p( 0.01) C 4 [core]2S( 0.88)2p( 3.17)3p( 0.01) C 5 [core]2S( 0.95)2p( 3.25)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 7 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 8 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 9 [core]2S( 0.95)2p( 3.26)3p( 0.01) H 10 1S( 0.76) H 11 1S( 0.76) H 12 1S( 0.76) H 13 1S( 0.76) H 14 1S( 0.77) H 15 1S( 0.77) H 16 1S( 0.77) H 17 1S( 0.76) H 18 1S( 0.76) H 19 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 60.56027 3.43973 9 20 0 3 3 3 0.45 2(2) 1.90 60.56027 3.43973 9 20 0 3 3 3 0.45 3(1) 1.80 60.56027 3.43973 9 20 0 3 3 3 0.45 4(2) 1.80 60.56027 3.43973 9 20 0 3 3 3 0.45 5(1) 1.70 60.56027 3.43973 9 20 0 3 3 3 0.45 6(2) 1.70 60.56027 3.43973 9 20 0 3 3 3 0.45 7(1) 1.60 62.51499 1.48501 9 23 0 0 0 3 0.45 8(2) 1.60 62.52552 1.47448 9 23 0 0 0 3 0.45 9(3) 1.60 61.90817 2.09183 9 22 0 1 1 3 0.43 10(4) 1.60 62.52552 1.47448 9 23 0 0 0 3 0.45 11(5) 1.60 61.90817 2.09183 9 22 0 1 1 3 0.43 12(6) 1.60 62.52552 1.47448 9 23 0 0 0 3 0.45 13(7) 1.60 61.90817 2.09183 9 22 0 1 1 3 0.43 14(8) 1.60 62.52552 1.47448 9 23 0 0 0 3 0.45 15(9) 1.60 61.90817 2.09183 9 22 0 1 1 3 0.43 16(1) 1.50 62.52552 1.47448 9 23 0 0 0 3 0.45 17(2) 1.50 61.90817 2.09183 9 22 0 1 1 3 0.43 18(3) 1.50 62.52552 1.47448 9 23 0 0 0 3 0.45 19(4) 1.50 61.90817 2.09183 9 22 0 1 1 3 0.43 20(5) 1.50 62.52552 1.47448 9 23 0 0 0 3 0.45 21(6) 1.50 61.90817 2.09183 9 22 0 1 1 3 0.43 22(7) 1.50 62.52552 1.47448 9 23 0 0 0 3 0.45 23(8) 1.50 61.90817 2.09183 9 22 0 1 1 3 0.43 24(9) 1.50 62.52552 1.47448 9 23 0 0 0 3 0.45 25(1) 1.60 62.52552 1.47448 9 23 0 0 0 3 0.45 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 17.99192 ( 99.955% of 18) Valence Lewis 44.53360 ( 96.812% of 46) ================== ============================ Total Lewis 62.52552 ( 97.696% of 64) ----------------------------------------------------- Valence non-Lewis 1.38331 ( 2.161% of 64) Rydberg non-Lewis 0.09117 ( 0.142% of 64) ================== ============================ Total non-Lewis 1.47448 ( 2.304% of 64) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98864) BD ( 1) C 1 - C 2 ( 50.44%) 0.7102* C 1 s( 28.31%)p 2.53( 71.64%)d 0.00( 0.04%) 0.0002 0.5319 -0.0132 0.0001 -0.1800 0.0062 -0.7523 -0.0133 -0.3432 -0.0032 0.0068 0.0033 0.0132 -0.0138 -0.0048 ( 49.56%) 0.7040* C 2 s( 33.09%)p 2.02( 66.87%)d 0.00( 0.04%) -0.0001 0.5752 -0.0042 -0.0003 0.1412 0.0206 0.7418 0.0068 0.3130 0.0052 0.0047 0.0022 0.0122 -0.0123 -0.0065 2. (1.98811) BD ( 1) C 1 - H 17 ( 62.14%) 0.7883* C 1 s( 24.67%)p 3.05( 75.27%)d 0.00( 0.06%) 0.0000 -0.4966 -0.0043 -0.0002 0.6946 -0.0136 -0.3362 -0.0074 -0.3963 -0.0073 0.0133 0.0152 -0.0070 -0.0101 0.0050 ( 37.86%) 0.6153* H 17 s(100.00%) -1.0000 -0.0014 3. (1.98299) BD ( 1) C 1 - H 18 ( 62.03%) 0.7876* C 1 s( 23.64%)p 3.23( 76.30%)d 0.00( 0.06%) -0.0000 0.4862 0.0024 -0.0003 0.6436 -0.0074 -0.0778 0.0109 0.5853 0.0012 -0.0031 0.0209 -0.0035 0.0119 0.0029 ( 37.97%) 0.6162* H 18 s(100.00%) 1.0000 0.0009 4. (1.97659) BD ( 1) C 1 - H 19 ( 61.98%) 0.7873* C 1 s( 23.39%)p 3.27( 76.55%)d 0.00( 0.06%) -0.0000 0.4836 0.0044 0.0000 0.2644 0.0011 0.5601 0.0077 -0.6178 0.0086 0.0082 -0.0097 -0.0188 -0.0058 0.0069 ( 38.02%) 0.6166* H 19 s(100.00%) 1.0000 0.0014 5. (1.98550) BD ( 1) C 2 - C 3 ( 49.47%) 0.7034* C 2 s( 38.62%)p 1.59( 61.34%)d 0.00( 0.04%) 0.0001 0.6213 -0.0144 0.0015 -0.7009 -0.0143 -0.2422 -0.0254 -0.2502 -0.0091 0.0094 0.0084 0.0037 0.0125 -0.0086 ( 50.53%) 0.7108* C 3 s( 38.66%)p 1.59( 61.31%)d 0.00( 0.03%) 0.0000 0.6215 -0.0186 -0.0004 0.6773 0.0323 0.3881 -0.0078 0.0510 0.0049 0.0137 0.0033 0.0027 0.0071 -0.0092 6. (1.92996) BD ( 2) C 2 - C 3 ( 48.79%) 0.6985* C 2 s( 0.47%)p99.99( 99.46%)d 0.14( 0.07%) 0.0002 0.0689 -0.0028 -0.0000 -0.1185 -0.0021 -0.4108 0.0067 0.9007 -0.0225 0.0099 -0.0205 -0.0076 -0.0017 -0.0088 ( 51.21%) 0.7156* C 3 s( 0.46%)p99.99( 99.49%)d 0.11( 0.05%) 0.0000 0.0677 -0.0036 -0.0003 0.0423 0.0069 -0.3071 0.0097 0.9479 -0.0146 -0.0063 0.0178 0.0089 0.0042 0.0077 7. (1.97829) BD ( 1) C 2 - H 16 ( 61.25%) 0.7826* C 2 s( 27.81%)p 2.59( 72.12%)d 0.00( 0.06%) -0.0004 0.5271 0.0165 -0.0011 0.6878 -0.0081 -0.4701 0.0074 -0.1642 0.0018 -0.0192 -0.0071 0.0057 0.0063 -0.0118 ( 38.75%) 0.6225* H 16 s(100.00%) 1.0000 0.0018 8. (1.97625) BD ( 1) C 3 - C 4 ( 48.75%) 0.6982* C 3 s( 33.40%)p 1.99( 66.55%)d 0.00( 0.04%) 0.0000 0.5779 -0.0008 0.0019 -0.7336 -0.0080 0.3417 -0.0081 0.1022 -0.0056 -0.0130 -0.0035 0.0038 0.0113 -0.0108 ( 51.25%) 0.7159* C 4 s( 32.34%)p 2.09( 67.62%)d 0.00( 0.04%) -0.0001 0.5687 0.0020 -0.0009 0.7603 -0.0117 -0.2974 -0.0029 -0.0978 -0.0020 -0.0112 -0.0038 0.0005 0.0108 -0.0101 9. (1.97393) BD ( 1) C 3 - H 15 ( 61.54%) 0.7845* C 3 s( 27.47%)p 2.64( 72.47%)d 0.00( 0.06%) 0.0005 -0.5238 -0.0175 0.0012 0.0006 -0.0058 0.7981 -0.0117 0.2960 0.0006 -0.0002 -0.0002 -0.0132 0.0181 0.0097 ( 38.46%) 0.6202* H 15 s(100.00%) -1.0000 -0.0018 10. (1.97442) BD ( 1) C 4 - C 5 ( 51.00%) 0.7142* C 4 s( 33.46%)p 1.99( 66.50%)d 0.00( 0.04%) -0.0001 0.5785 -0.0020 0.0002 -0.6064 0.0064 -0.5087 -0.0142 0.1955 0.0039 0.0145 -0.0054 -0.0049 0.0028 -0.0095 ( 49.00%) 0.7000* C 5 s( 35.06%)p 1.85( 64.90%)d 0.00( 0.04%) 0.0000 0.5921 -0.0041 0.0026 0.6158 0.0184 0.4808 -0.0101 -0.1955 -0.0016 0.0152 -0.0067 -0.0056 0.0022 -0.0097 11. (1.97412) BD ( 1) C 4 - C 9 ( 50.98%) 0.7140* C 4 s( 34.15%)p 1.93( 65.81%)d 0.00( 0.04%) -0.0002 0.5844 -0.0016 0.0009 -0.1373 0.0139 0.7946 0.0077 -0.0870 -0.0065 -0.0067 -0.0002 -0.0035 -0.0139 -0.0099 ( 49.02%) 0.7001* C 9 s( 34.90%)p 1.86( 65.06%)d 0.00( 0.04%) 0.0000 0.5907 -0.0046 0.0026 0.1885 0.0203 -0.7734 -0.0063 0.1280 -0.0058 -0.0059 0.0003 -0.0060 -0.0151 -0.0106 12. (1.63177) BD ( 2) C 4 - C 9 ( 49.76%) 0.7054* C 4 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 -0.0069 0.0021 0.0002 0.1862 -0.0044 0.1436 -0.0045 0.9718 -0.0022 0.0007 -0.0097 0.0126 -0.0048 -0.0017 ( 50.24%) 0.7088* C 9 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 -0.0060 0.0050 0.0009 0.2007 -0.0064 0.2028 -0.0009 0.9582 -0.0068 -0.0043 -0.0053 -0.0156 0.0022 0.0077 13. (1.98046) BD ( 1) C 5 - C 6 ( 50.13%) 0.7080* C 5 s( 35.71%)p 1.80( 64.25%)d 0.00( 0.04%) -0.0000 0.5975 -0.0112 -0.0002 -0.7484 -0.0251 0.2653 -0.0245 0.1034 0.0086 -0.0121 -0.0036 0.0013 0.0107 -0.0104 ( 49.87%) 0.7062* C 6 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) -0.0000 0.5942 -0.0083 0.0007 0.7406 0.0051 -0.2958 -0.0355 -0.0956 0.0048 -0.0091 -0.0050 0.0008 0.0135 -0.0108 14. (1.67632) BD ( 2) C 5 - C 6 ( 50.06%) 0.7076* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 -0.0011 -0.0000 -0.0001 0.1880 -0.0010 0.1549 -0.0015 0.9697 -0.0075 0.0010 -0.0125 0.0143 -0.0051 0.0004 ( 49.94%) 0.7067* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0015 -0.0002 0.0000 0.1876 -0.0022 0.1536 -0.0021 0.9699 -0.0124 0.0036 0.0180 0.0022 0.0032 -0.0072 15. (1.98226) BD ( 1) C 5 - H 14 ( 61.76%) 0.7859* C 5 s( 29.19%)p 2.42( 70.76%)d 0.00( 0.05%) 0.0003 -0.5401 -0.0121 0.0019 -0.1542 0.0087 0.8205 -0.0116 -0.1018 -0.0004 0.0072 -0.0004 0.0049 0.0180 0.0117 ( 38.24%) 0.6184* H 14 s(100.00%) -1.0000 -0.0018 16. (1.98071) BD ( 1) C 6 - C 7 ( 50.06%) 0.7075* C 6 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) -0.0000 0.5929 -0.0076 0.0006 -0.1748 -0.0343 0.7799 0.0108 -0.0888 0.0049 -0.0045 0.0000 -0.0046 -0.0155 -0.0105 ( 49.94%) 0.7067* C 7 s( 35.09%)p 1.85( 64.87%)d 0.00( 0.04%) -0.0000 0.5924 -0.0076 0.0006 0.1319 -0.0280 -0.7863 -0.0216 0.1081 0.0089 -0.0080 0.0003 -0.0040 -0.0142 -0.0108 17. (1.98274) BD ( 1) C 6 - H 13 ( 61.89%) 0.7867* C 6 s( 29.50%)p 2.39( 70.45%)d 0.00( 0.05%) 0.0003 -0.5430 -0.0128 0.0011 0.6196 -0.0111 0.5279 -0.0100 -0.2043 0.0037 -0.0182 0.0073 0.0063 -0.0028 0.0102 ( 38.11%) 0.6173* H 13 s(100.00%) -1.0000 -0.0014 18. (1.98087) BD ( 1) C 7 - C 8 ( 49.94%) 0.7067* C 7 s( 35.14%)p 1.84( 64.82%)d 0.00( 0.04%) -0.0000 0.5928 -0.0078 0.0006 0.5841 -0.0081 0.5168 0.0353 -0.1964 -0.0045 0.0146 -0.0070 -0.0052 0.0047 -0.0093 ( 50.06%) 0.7076* C 8 s( 35.22%)p 1.84( 64.74%)d 0.00( 0.04%) -0.0000 0.5934 -0.0079 0.0006 -0.6091 -0.0331 -0.4788 0.0144 0.2139 0.0038 0.0151 -0.0066 -0.0062 0.0010 -0.0091 19. (1.66171) BD ( 2) C 7 - C 8 ( 50.18%) 0.7084* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0026 0.0004 -0.0000 0.1849 -0.0025 0.1622 -0.0026 0.9690 -0.0132 0.0037 0.0179 0.0019 0.0030 -0.0073 ( 49.82%) 0.7058* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0036 0.0004 0.0002 0.1951 -0.0022 0.1781 -0.0021 0.9642 -0.0122 -0.0045 -0.0051 -0.0170 0.0022 0.0074 20. (1.98324) BD ( 1) C 7 - H 12 ( 61.86%) 0.7865* C 7 s( 29.73%)p 2.36( 70.22%)d 0.00( 0.05%) 0.0003 -0.5451 -0.0123 0.0010 0.7783 -0.0136 -0.2935 0.0051 -0.1008 0.0015 0.0128 0.0046 -0.0013 -0.0145 0.0116 ( 38.14%) 0.6176* H 12 s(100.00%) -1.0000 -0.0014 21. (1.98023) BD ( 1) C 8 - C 9 ( 49.84%) 0.7060* C 8 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) -0.0000 0.5941 -0.0079 0.0008 0.7514 0.0250 -0.2656 0.0237 -0.1007 -0.0096 -0.0124 -0.0037 0.0009 0.0108 -0.0110 ( 50.16%) 0.7082* C 9 s( 35.56%)p 1.81( 64.40%)d 0.00( 0.04%) -0.0001 0.5962 -0.0114 -0.0003 -0.7408 -0.0059 0.2905 0.0359 0.0975 -0.0045 -0.0089 -0.0048 0.0011 0.0134 -0.0101 22. (1.98262) BD ( 1) C 8 - H 11 ( 61.88%) 0.7866* C 8 s( 29.43%)p 2.40( 70.51%)d 0.00( 0.05%) -0.0003 0.5424 0.0127 -0.0012 -0.1554 0.0023 0.8167 -0.0150 -0.1174 0.0024 -0.0070 0.0008 -0.0059 -0.0179 -0.0114 ( 38.12%) 0.6174* H 11 s(100.00%) 1.0000 0.0014 23. (1.98187) BD ( 1) C 9 - H 10 ( 61.91%) 0.7868* C 9 s( 29.50%)p 2.39( 70.44%)d 0.00( 0.05%) -0.0003 0.5430 0.0125 -0.0018 0.6113 -0.0152 0.5243 -0.0039 -0.2359 -0.0006 0.0176 -0.0086 -0.0075 0.0026 -0.0093 ( 38.09%) 0.6172* H 10 s(100.00%) 1.0000 0.0014 24. (1.99941) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0001 -0.0000 0.0002 0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 25. (1.99909) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0004 0.0000 -0.0000 0.0000 -0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 26. (1.99902) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 -0.0004 0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 27. (1.99900) CR ( 1) C 4 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 28. (1.99906) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0003 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 29. (1.99910) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 30. (1.99910) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 31. (1.99910) CR ( 1) C 8 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 32. (1.99905) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 33. (0.00225) RY*( 1) C 1 s( 0.31%)p99.99( 90.89%)d28.53( 8.80%) 0.0000 -0.0056 0.0524 0.0177 0.0205 0.9421 -0.0009 -0.1399 0.0015 -0.0373 -0.2486 -0.1344 0.0555 -0.0685 0.0202 34. (0.00061) RY*( 2) C 1 s( 2.72%)p13.46( 36.62%)d22.30( 60.66%) -0.0000 -0.0006 0.1646 -0.0098 -0.0040 0.0335 0.0001 0.5078 -0.0203 -0.3267 -0.1700 0.2786 0.5140 0.3182 0.3670 35. (0.00053) RY*( 3) C 1 s( 11.25%)p 7.26( 81.70%)d 0.63( 7.05%) -0.0000 -0.0079 0.3334 -0.0357 -0.0010 0.0982 -0.0230 0.6674 -0.0019 0.6012 0.0372 -0.1193 -0.1329 -0.1409 -0.1318 36. (0.00005) RY*( 4) C 1 s( 5.69%)p 8.18( 46.55%)d 8.39( 47.75%) 37. (0.00002) RY*( 5) C 1 s( 11.21%)p 1.37( 15.36%)d 6.55( 73.44%) 38. (0.00001) RY*( 6) C 1 s( 0.28%)p30.73( 8.71%)d99.99( 91.01%) 39. (0.00000) RY*( 7) C 1 s( 85.67%)p 0.01( 1.21%)d 0.15( 13.12%) 40. (0.00001) RY*( 8) C 1 s( 82.77%)p 0.18( 14.69%)d 0.03( 2.54%) 41. (0.00001) RY*( 9) C 1 s( 0.03%)p87.25( 2.34%)d99.99( 97.64%) 42. (0.00000) RY*(10) C 1 s( 0.07%)p30.72( 2.17%)d99.99( 97.76%) 43. (0.00423) RY*( 1) C 2 s( 1.00%)p92.11( 91.71%)d 7.33( 7.30%) -0.0000 0.0049 0.0996 0.0028 -0.0209 -0.5934 0.0122 0.7085 0.0021 0.2498 -0.2114 -0.0965 -0.0404 0.1273 -0.0337 44. (0.00234) RY*( 2) C 2 s( 5.79%)p15.92( 92.16%)d 0.36( 2.06%) -0.0000 0.0067 0.2405 0.0007 -0.0229 0.7521 -0.0224 0.5542 -0.0108 0.2182 0.1249 0.0469 -0.0377 0.0277 -0.0240 45. (0.00182) RY*( 3) C 2 s( 0.27%)p99.99( 82.44%)d64.87( 17.29%) -0.0000 0.0003 0.0444 0.0263 0.0021 -0.0042 0.0142 0.2972 -0.0261 -0.8574 0.0929 -0.1684 -0.2690 -0.1410 -0.2091 46. (0.00031) RY*( 4) C 2 s( 61.36%)p 0.06( 3.91%)d 0.57( 34.73%) -0.0000 0.0002 0.7802 0.0696 -0.0240 -0.0137 0.0049 -0.1954 0.0012 0.0090 -0.3521 -0.2698 0.1435 -0.3599 -0.0212 47. (0.00015) RY*( 5) C 2 s( 30.41%)p 0.16( 4.79%)d 2.13( 64.80%) -0.0000 0.0018 0.4591 0.3055 0.0059 -0.0808 0.0126 -0.1133 0.0134 -0.1677 0.0968 0.3768 -0.1759 0.6564 0.1867 48. (0.00008) RY*( 6) C 2 s( 0.51%)p23.51( 11.99%)d99.99( 87.50%) 49. (0.00002) RY*( 7) C 2 s( 84.77%)p 0.01( 1.02%)d 0.17( 14.21%) 50. (0.00001) RY*( 8) C 2 s( 5.13%)p 0.31( 1.58%)d18.18( 93.29%) 51. (0.00001) RY*( 9) C 2 s( 8.01%)p 1.09( 8.77%)d10.38( 83.22%) 52. (0.00000) RY*(10) C 2 s( 2.75%)p 0.67( 1.85%)d34.65( 95.39%) 53. (0.00550) RY*( 1) C 3 s( 0.51%)p99.99( 94.22%)d10.26( 5.27%) -0.0000 0.0017 0.0710 0.0091 -0.0030 0.0502 0.0237 0.9669 -0.0023 0.0643 -0.0015 0.0704 0.0630 -0.2090 0.0069 54. (0.00292) RY*( 2) C 3 s( 1.10%)p84.75( 93.65%)d 4.75( 5.24%) -0.0000 0.0173 0.1026 -0.0151 0.0204 -0.8838 0.0036 0.0046 0.0148 0.3933 0.1830 -0.1107 0.0592 -0.0564 0.0043 55. (0.00088) RY*( 3) C 3 s( 0.60%)p99.99( 68.87%)d50.55( 30.53%) 0.0000 0.0073 0.0643 -0.0431 0.0187 -0.4237 0.0060 0.0738 -0.0171 -0.7092 -0.1854 0.4756 -0.1242 0.1643 -0.0482 56. (0.00043) RY*( 4) C 3 s( 56.38%)p 0.11( 6.23%)d 0.66( 37.39%) -0.0000 0.0015 0.7508 0.0139 0.0190 -0.0036 0.0172 -0.0335 0.0114 -0.2457 -0.2919 -0.5136 0.1081 -0.1132 -0.0191 57. (0.00018) RY*( 5) C 3 s( 40.14%)p 0.32( 12.74%)d 1.17( 47.12%) -0.0000 -0.0005 0.6213 0.1238 -0.0067 0.1700 0.0103 -0.1041 -0.0014 0.2958 0.2403 0.6211 0.0327 0.0898 0.1361 58. (0.00004) RY*( 6) C 3 s( 0.33%)p42.63( 13.88%)d99.99( 85.80%) 59. (0.00004) RY*( 7) C 3 s( 69.27%)p 0.01( 0.63%)d 0.43( 30.11%) 60. (0.00001) RY*( 8) C 3 s( 3.78%)p 1.34( 5.04%)d24.15( 91.18%) 61. (0.00002) RY*( 9) C 3 s( 4.45%)p 0.99( 4.40%)d20.49( 91.16%) 62. (0.00001) RY*(10) C 3 s( 23.45%)p 0.02( 0.52%)d 3.24( 76.03%) 63. (0.00570) RY*( 1) C 4 s( 0.59%)p99.99( 94.95%)d 7.50( 4.46%) 0.0000 -0.0030 0.0770 0.0032 0.0169 0.9355 -0.0127 0.2710 0.0049 -0.0184 0.1893 0.0386 -0.0712 -0.0453 0.0114 64. (0.00499) RY*( 2) C 4 s( 0.93%)p99.99( 94.03%)d 5.45( 5.04%) -0.0000 -0.0061 0.0948 0.0152 0.0091 0.2431 0.0055 -0.9260 -0.0074 -0.1533 0.0170 -0.0066 0.0014 -0.2219 0.0295 65. (0.00103) RY*( 3) C 4 s( 0.36%)p99.99( 75.17%)d67.19( 24.47%) 0.0000 -0.0010 0.0601 -0.0054 -0.0035 -0.0696 -0.0052 0.1448 -0.0071 -0.8519 0.1749 -0.4145 0.1924 -0.0311 0.0654 66. (0.00063) RY*( 4) C 4 s( 0.60%)p 2.58( 1.54%)d99.99( 97.86%) -0.0000 -0.0000 0.0770 -0.0069 -0.0005 0.0032 -0.0001 0.0027 -0.0100 0.1237 0.2425 0.2112 0.8620 -0.0896 -0.3522 67. (0.00045) RY*( 5) C 4 s( 16.70%)p 1.00( 16.77%)d 3.98( 66.53%) 0.0000 0.0005 0.4085 0.0134 -0.0054 -0.0696 -0.0109 0.1224 0.0091 -0.3842 -0.2790 0.7078 -0.1542 -0.2089 -0.1378 68. (0.00033) RY*( 6) C 4 s( 80.77%)p 0.08( 6.55%)d 0.16( 12.68%) -0.0000 0.0019 0.8983 -0.0287 -0.0033 -0.0708 0.0057 0.0162 -0.0043 0.2453 0.0668 -0.3248 -0.0085 0.0937 0.0892 69. (0.00015) RY*( 7) C 4 s( 8.41%)p 0.52( 4.34%)d10.38( 87.25%) -0.0000 0.0008 0.0407 0.2871 0.0019 -0.0266 0.0173 -0.1577 0.0034 -0.1325 0.4149 0.2925 -0.0969 0.7779 -0.0186 70. (0.00008) RY*( 8) C 4 s( 29.74%)p 0.09( 2.80%)d 2.27( 67.46%) 71. (0.00005) RY*( 9) C 4 s( 33.95%)p 0.12( 3.91%)d 1.83( 62.15%) 72. (0.00001) RY*(10) C 4 s( 27.98%)p 0.00( 0.04%)d 2.57( 71.98%) 73. (0.00491) RY*( 1) C 5 s( 0.06%)p99.99( 92.89%)d99.99( 7.06%) 0.0000 -0.0104 0.0211 0.0033 0.0072 0.2452 -0.0272 -0.9252 0.0027 0.1094 0.0884 -0.0479 0.0299 0.2420 0.0317 74. (0.00244) RY*( 2) C 5 s( 0.05%)p99.99( 97.14%)d56.27( 2.81%) -0.0000 -0.0119 0.0075 0.0174 0.0283 -0.9330 0.0036 -0.2208 -0.0054 0.2264 0.1536 0.0142 -0.0302 -0.0552 0.0190 75. (0.00060) RY*( 3) C 5 s( 0.01%)p11.59( 0.13%)d99.99( 99.86%) -0.0000 -0.0003 0.0065 0.0083 -0.0026 -0.0189 -0.0016 -0.0119 -0.0104 -0.0260 -0.1393 -0.9016 -0.1097 -0.1754 0.3513 76. (0.00047) RY*( 4) C 5 s( 0.98%)p92.69( 91.21%)d 7.93( 7.80%) -0.0000 0.0007 0.0981 0.0146 -0.0026 -0.1701 0.0009 -0.1636 -0.0024 -0.9254 0.0207 0.0841 -0.2601 -0.0092 0.0529 77. (0.00027) RY*( 5) C 5 s( 93.86%)p 0.01( 1.19%)d 0.05( 4.95%) -0.0000 0.0037 0.9596 0.1333 -0.0123 0.0579 0.0157 0.0124 -0.0006 0.0893 0.1138 0.0321 0.0402 -0.1800 0.0393 78. (0.00009) RY*( 6) C 5 s( 4.68%)p 0.54( 2.51%)d19.84( 92.81%) 79. (0.00005) RY*( 7) C 5 s( 57.47%)p 0.02( 1.07%)d 0.72( 41.46%) 80. (0.00001) RY*( 8) C 5 s( 2.15%)p 3.45( 7.42%)d42.07( 90.43%) 81. (0.00002) RY*( 9) C 5 s( 8.30%)p 0.75( 6.22%)d10.29( 85.47%) 82. (0.00001) RY*(10) C 5 s( 32.48%)p 0.01( 0.35%)d 2.07( 67.17%) 83. (0.00482) RY*( 1) C 6 s( 0.25%)p99.99( 92.39%)d29.09( 7.36%) 0.0000 -0.0129 0.0464 0.0145 -0.0240 -0.7000 -0.0197 -0.6154 0.0078 0.2329 -0.2567 0.0563 0.0509 -0.0417 0.0130 84. (0.00291) RY*( 2) C 6 s( 0.27%)p99.99( 98.28%)d 5.30( 1.45%) 0.0000 -0.0002 0.0521 0.0048 0.0265 -0.6476 -0.0301 0.7494 -0.0001 0.0128 -0.0255 -0.0106 0.0227 0.1149 0.0046 85. (0.00065) RY*( 3) C 6 s( 0.02%)p43.27( 0.75%)d99.99( 99.23%) 0.0000 0.0001 0.0131 -0.0012 0.0022 -0.0176 0.0012 -0.0064 0.0092 -0.0842 0.0351 -0.6348 0.7252 -0.2487 0.0157 86. (0.00039) RY*( 4) C 6 s( 0.60%)p99.99( 87.82%)d19.19( 11.57%) -0.0000 -0.0000 0.0744 0.0222 0.0018 0.1846 0.0027 0.1360 0.0067 0.9086 0.0864 0.1607 0.2521 0.0081 -0.1373 87. (0.00025) RY*( 5) C 6 s( 96.67%)p 0.01( 0.82%)d 0.03( 2.51%) -0.0000 0.0021 0.9782 0.0996 0.0132 0.0241 0.0139 -0.0467 -0.0053 -0.0707 0.1397 -0.0342 -0.0498 0.0380 0.0235 88. (0.00010) RY*( 6) C 6 s( 0.20%)p 7.33( 1.48%)d99.99( 98.31%) -0.0000 0.0009 -0.0226 0.0389 -0.0176 0.0759 0.0195 -0.0901 0.0002 -0.0166 -0.1525 -0.1503 0.1990 0.9463 0.0465 89. (0.00005) RY*( 7) C 6 s( 55.85%)p 0.01( 0.36%)d 0.78( 43.79%) 90. (0.00001) RY*( 8) C 6 s( 7.52%)p 1.00( 7.49%)d11.30( 84.98%) 91. (0.00000) RY*( 9) C 6 s( 1.40%)p 6.78( 9.51%)d63.45( 89.08%) 92. (0.00001) RY*(10) C 6 s( 37.24%)p 0.03( 1.23%)d 1.65( 61.53%) 93. (0.00472) RY*( 1) C 7 s( 0.42%)p99.99( 91.82%)d18.52( 7.76%) -0.0000 -0.0128 0.0613 0.0164 -0.0288 -0.8915 0.0110 0.3319 0.0036 0.1110 0.1742 0.0238 -0.0583 -0.2049 0.0367 94. (0.00270) RY*( 2) C 7 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0001 0.0053 0.0007 0.0133 -0.3124 0.0374 -0.9141 -0.0091 0.2244 0.0905 -0.0262 0.0007 0.0762 0.0033 95. (0.00061) RY*( 3) C 7 s( 0.02%)p99.99( 10.69%)d99.99( 89.29%) 0.0000 0.0002 0.0145 -0.0001 -0.0011 0.0662 -0.0015 0.0614 -0.0061 0.3142 0.2281 0.3396 0.7689 -0.0642 -0.3608 96. (0.00052) RY*( 4) C 7 s( 0.01%)p99.99( 80.19%)d99.99( 19.80%) 0.0000 -0.0000 0.0098 0.0026 0.0021 0.1669 0.0011 0.1549 0.0103 0.8660 -0.0457 0.1555 -0.3966 0.1009 0.0657 97. (0.00021) RY*( 5) C 7 s( 96.42%)p 0.00( 0.07%)d 0.04( 3.51%) 0.0000 0.0026 0.9763 0.1054 0.0183 0.0109 -0.0074 0.0004 -0.0025 -0.0139 -0.1062 -0.0107 0.0485 0.1430 0.0297 98. (0.00010) RY*( 6) C 7 s( 0.02%)p62.32( 1.51%)d99.99( 98.46%) 0.0000 -0.0001 0.0141 -0.0066 0.0087 -0.0367 0.0244 -0.1097 -0.0061 0.0321 -0.7368 0.2497 0.0298 -0.6128 -0.0552 99. (0.00005) RY*( 7) C 7 s( 53.43%)p 0.00( 0.17%)d 0.87( 46.39%) 100. (0.00000) RY*( 8) C 7 s( 35.70%)p 0.04( 1.57%)d 1.76( 62.73%) 101. (0.00001) RY*( 9) C 7 s( 6.07%)p 1.31( 7.95%)d14.17( 85.98%) 102. (0.00000) RY*(10) C 7 s( 7.94%)p 0.96( 7.63%)d10.64( 84.43%) 103. (0.00491) RY*( 1) C 8 s( 0.33%)p99.99( 92.48%)d22.08( 7.20%) -0.0000 -0.0130 0.0534 0.0154 -0.0067 -0.1608 0.0308 0.9369 -0.0045 -0.1420 0.0910 -0.0499 0.0343 0.2429 0.0321 104. (0.00288) RY*( 2) C 8 s( 0.20%)p99.99( 98.32%)d 7.26( 1.48%) -0.0000 -0.0007 0.0450 0.0034 0.0384 -0.9514 0.0058 -0.1323 -0.0083 0.2426 -0.1042 0.0197 0.0288 0.0518 -0.0024 105. (0.00066) RY*( 3) C 8 s( 0.21%)p 3.33( 0.69%)d99.99( 99.10%) 0.0000 0.0002 0.0446 0.0098 0.0017 -0.0069 0.0007 -0.0195 0.0091 -0.0802 0.2071 0.8791 0.1419 0.1449 -0.3662 106. (0.00040) RY*( 4) C 8 s( 2.84%)p30.26( 85.93%)d 3.96( 11.23%) 0.0000 0.0005 0.1680 0.0136 0.0005 0.2130 -0.0026 0.1667 0.0073 0.8866 -0.0438 0.1420 -0.2914 0.0604 0.0412 107. (0.00026) RY*( 5) C 8 s( 94.59%)p 0.03( 2.59%)d 0.03( 2.82%) 0.0000 0.0025 0.9669 0.1052 0.0019 0.0083 -0.0195 -0.0375 0.0013 -0.1551 -0.0415 -0.0293 0.0373 -0.1548 0.0158 108. (0.00010) RY*( 6) C 8 s( 0.08%)p19.45( 1.51%)d99.99( 98.41%) 0.0000 0.0010 0.0007 0.0279 -0.0254 0.1155 -0.0035 0.0113 0.0059 -0.0309 -0.8926 0.1056 0.2513 0.3358 -0.0164 109. (0.00005) RY*( 7) C 8 s( 56.71%)p 0.00( 0.27%)d 0.76( 43.02%) 110. (0.00001) RY*( 8) C 8 s( 5.98%)p 1.21( 7.25%)d14.50( 86.77%) 111. (0.00000) RY*( 9) C 8 s( 1.44%)p 7.34( 10.55%)d61.20( 88.01%) 112. (0.00001) RY*(10) C 8 s( 37.66%)p 0.01( 0.55%)d 1.64( 61.79%) 113. (0.00462) RY*( 1) C 9 s( 0.13%)p99.99( 92.52%)d58.76( 7.36%) 0.0000 -0.0100 0.0330 0.0079 0.0240 0.6953 0.0147 0.6164 -0.0048 -0.2467 -0.2522 0.0680 0.0514 -0.0505 0.0106 114. (0.00260) RY*( 2) C 9 s( 0.02%)p99.99( 98.13%)d78.59( 1.85%) 0.0000 0.0114 -0.0027 -0.0098 -0.0183 0.6696 0.0253 -0.7251 0.0030 0.0779 -0.0294 -0.0272 0.0353 0.1242 -0.0138 115. (0.00064) RY*( 3) C 9 s( 1.59%)p10.78( 17.19%)d50.95( 81.22%) -0.0000 0.0012 0.1225 0.0304 -0.0027 0.0709 -0.0019 0.0864 -0.0060 0.3992 -0.0114 0.5122 -0.7132 0.1953 0.0543 116. (0.00051) RY*( 4) C 9 s( 0.93%)p82.50( 76.40%)d24.48( 22.67%) -0.0000 -0.0023 0.0948 0.0166 -0.0057 -0.1384 -0.0008 -0.2062 -0.0064 -0.8380 -0.0257 0.3867 -0.1706 0.1852 -0.1144 117. (0.00027) RY*( 5) C 9 s( 92.81%)p 0.00( 0.11%)d 0.08( 7.08%) -0.0000 0.0031 0.9578 0.1033 -0.0199 0.0239 -0.0064 -0.0092 0.0019 0.0061 0.1812 -0.0991 0.0615 -0.1506 0.0407 118. (0.00010) RY*( 6) C 9 s( 4.30%)p 0.49( 2.11%)d21.75( 93.59%) 0.0000 0.0014 0.1335 0.1588 0.0147 -0.0925 -0.0184 0.0915 -0.0029 0.0601 -0.2584 -0.2097 0.1712 0.8783 0.1564 119. (0.00005) RY*( 7) C 9 s( 58.39%)p 0.01( 0.37%)d 0.71( 41.24%) 120. (0.00004) RY*( 8) C 9 s( 1.79%)p 2.98( 5.33%)d51.93( 92.88%) 121. (0.00002) RY*( 9) C 9 s( 12.15%)p 0.56( 6.85%)d 6.67( 81.00%) 122. (0.00001) RY*(10) C 9 s( 27.92%)p 0.04( 1.12%)d 2.54( 70.96%) 123. (0.00105) RY*( 1) H 10 s(100.00%) -0.0014 1.0000 124. (0.00087) RY*( 1) H 11 s(100.00%) -0.0014 1.0000 125. (0.00084) RY*( 1) H 12 s(100.00%) -0.0014 1.0000 126. (0.00088) RY*( 1) H 13 s(100.00%) -0.0014 1.0000 127. (0.00107) RY*( 1) H 14 s(100.00%) -0.0018 1.0000 128. (0.00127) RY*( 1) H 15 s(100.00%) -0.0018 1.0000 129. (0.00115) RY*( 1) H 16 s(100.00%) -0.0018 1.0000 130. (0.00107) RY*( 1) H 17 s(100.00%) -0.0014 1.0000 131. (0.00092) RY*( 1) H 18 s(100.00%) -0.0009 1.0000 132. (0.00098) RY*( 1) H 19 s(100.00%) -0.0014 1.0000 133. (0.01306) BD*( 1) C 1 - C 2 ( 49.56%) 0.7040* C 1 s( 28.31%)p 2.53( 71.64%)d 0.00( 0.04%) -0.0002 -0.5319 0.0132 -0.0001 0.1800 -0.0062 0.7523 0.0133 0.3432 0.0032 -0.0068 -0.0033 -0.0132 0.0138 0.0048 ( 50.44%) -0.7102* C 2 s( 33.09%)p 2.02( 66.87%)d 0.00( 0.04%) 0.0001 -0.5752 0.0042 0.0003 -0.1412 -0.0206 -0.7418 -0.0068 -0.3130 -0.0052 -0.0047 -0.0022 -0.0122 0.0123 0.0065 134. (0.00850) BD*( 1) C 1 - H 17 ( 37.86%) 0.6153* C 1 s( 24.67%)p 3.05( 75.27%)d 0.00( 0.06%) -0.0000 0.4966 0.0043 0.0002 -0.6946 0.0136 0.3362 0.0074 0.3963 0.0073 -0.0133 -0.0152 0.0070 0.0101 -0.0050 ( 62.14%) -0.7883* H 17 s(100.00%) 1.0000 0.0014 135. (0.00796) BD*( 1) C 1 - H 18 ( 37.97%) 0.6162* C 1 s( 23.64%)p 3.23( 76.30%)d 0.00( 0.06%) 0.0000 -0.4862 -0.0024 0.0003 -0.6436 0.0074 0.0778 -0.0109 -0.5853 -0.0012 0.0031 -0.0209 0.0035 -0.0119 -0.0029 ( 62.03%) -0.7876* H 18 s(100.00%) -1.0000 -0.0009 136. (0.01091) BD*( 1) C 1 - H 19 ( 38.02%) 0.6166* C 1 s( 23.39%)p 3.27( 76.55%)d 0.00( 0.06%) 0.0000 -0.4836 -0.0044 -0.0000 -0.2644 -0.0011 -0.5601 -0.0077 0.6178 -0.0086 -0.0082 0.0097 0.0188 0.0058 -0.0069 ( 61.98%) -0.7873* H 19 s(100.00%) -1.0000 -0.0014 137. (0.01387) BD*( 1) C 2 - C 3 ( 50.53%) 0.7108* C 2 s( 38.62%)p 1.59( 61.34%)d 0.00( 0.04%) 0.0001 0.6213 -0.0144 0.0015 -0.7009 -0.0143 -0.2422 -0.0254 -0.2502 -0.0091 0.0094 0.0084 0.0037 0.0125 -0.0086 ( 49.47%) -0.7034* C 3 s( 38.66%)p 1.59( 61.31%)d 0.00( 0.03%) 0.0000 0.6215 -0.0186 -0.0004 0.6773 0.0323 0.3881 -0.0078 0.0510 0.0049 0.0137 0.0033 0.0027 0.0071 -0.0092 138. (0.08141) BD*( 2) C 2 - C 3 ( 51.21%) 0.7156* C 2 s( 0.47%)p99.99( 99.46%)d 0.14( 0.07%) 0.0002 0.0689 -0.0028 -0.0000 -0.1185 -0.0021 -0.4108 0.0067 0.9007 -0.0225 0.0099 -0.0205 -0.0076 -0.0017 -0.0088 ( 48.79%) -0.6985* C 3 s( 0.46%)p99.99( 99.49%)d 0.11( 0.05%) 0.0000 0.0677 -0.0036 -0.0003 0.0423 0.0069 -0.3071 0.0097 0.9479 -0.0146 -0.0063 0.0178 0.0089 0.0042 0.0077 139. (0.01313) BD*( 1) C 2 - H 16 ( 38.75%) 0.6225* C 2 s( 27.81%)p 2.59( 72.12%)d 0.00( 0.06%) 0.0004 -0.5271 -0.0165 0.0011 -0.6878 0.0081 0.4701 -0.0074 0.1642 -0.0018 0.0192 0.0071 -0.0057 -0.0063 0.0118 ( 61.25%) -0.7826* H 16 s(100.00%) -1.0000 -0.0018 140. (0.02635) BD*( 1) C 3 - C 4 ( 51.25%) 0.7159* C 3 s( 33.40%)p 1.99( 66.55%)d 0.00( 0.04%) 0.0000 0.5779 -0.0008 0.0019 -0.7336 -0.0080 0.3417 -0.0081 0.1022 -0.0056 -0.0130 -0.0035 0.0038 0.0113 -0.0108 ( 48.75%) -0.6982* C 4 s( 32.34%)p 2.09( 67.62%)d 0.00( 0.04%) -0.0001 0.5687 0.0020 -0.0009 0.7603 -0.0117 -0.2974 -0.0029 -0.0978 -0.0020 -0.0112 -0.0038 0.0005 0.0108 -0.0101 141. (0.01347) BD*( 1) C 3 - H 15 ( 38.46%) 0.6202* C 3 s( 27.47%)p 2.64( 72.47%)d 0.00( 0.06%) -0.0005 0.5238 0.0175 -0.0012 -0.0006 0.0058 -0.7981 0.0117 -0.2960 -0.0006 0.0002 0.0002 0.0132 -0.0181 -0.0097 ( 61.54%) -0.7845* H 15 s(100.00%) 1.0000 0.0018 142. (0.02218) BD*( 1) C 4 - C 5 ( 49.00%) 0.7000* C 4 s( 33.46%)p 1.99( 66.50%)d 0.00( 0.04%) 0.0001 -0.5785 0.0020 -0.0002 0.6064 -0.0064 0.5087 0.0142 -0.1955 -0.0039 -0.0145 0.0054 0.0049 -0.0028 0.0095 ( 51.00%) -0.7142* C 5 s( 35.06%)p 1.85( 64.90%)d 0.00( 0.04%) -0.0000 -0.5921 0.0041 -0.0026 -0.6158 -0.0184 -0.4808 0.0101 0.1955 0.0016 -0.0152 0.0067 0.0056 -0.0022 0.0097 143. (0.02441) BD*( 1) C 4 - C 9 ( 49.02%) 0.7001* C 4 s( 34.15%)p 1.93( 65.81%)d 0.00( 0.04%) 0.0002 -0.5844 0.0016 -0.0009 0.1373 -0.0139 -0.7946 -0.0077 0.0870 0.0065 0.0067 0.0002 0.0035 0.0139 0.0099 ( 50.98%) -0.7140* C 9 s( 34.90%)p 1.86( 65.06%)d 0.00( 0.04%) -0.0000 -0.5907 0.0046 -0.0026 -0.1885 -0.0203 0.7734 0.0063 -0.1280 0.0058 0.0059 -0.0003 0.0060 0.0151 0.0106 144. (0.36810) BD*( 2) C 4 - C 9 ( 50.24%) 0.7088* C 4 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 -0.0069 0.0021 0.0002 0.1862 -0.0044 0.1436 -0.0045 0.9718 -0.0022 0.0007 -0.0097 0.0126 -0.0048 -0.0017 ( 49.76%) -0.7054* C 9 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 -0.0060 0.0050 0.0009 0.2007 -0.0064 0.2028 -0.0009 0.9582 -0.0068 -0.0043 -0.0053 -0.0156 0.0022 0.0077 145. (0.01431) BD*( 1) C 5 - C 6 ( 49.87%) 0.7062* C 5 s( 35.71%)p 1.80( 64.25%)d 0.00( 0.04%) 0.0000 -0.5975 0.0112 0.0002 0.7484 0.0251 -0.2653 0.0245 -0.1034 -0.0086 0.0121 0.0036 -0.0013 -0.0107 0.0104 ( 50.13%) -0.7080* C 6 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) 0.0000 -0.5942 0.0083 -0.0007 -0.7406 -0.0051 0.2958 0.0355 0.0956 -0.0048 0.0091 0.0050 -0.0008 -0.0135 0.0108 146. (0.31990) BD*( 2) C 5 - C 6 ( 49.94%) 0.7067* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 0.0011 0.0000 0.0001 -0.1880 0.0010 -0.1549 0.0015 -0.9697 0.0075 -0.0010 0.0125 -0.0143 0.0051 -0.0004 ( 50.06%) -0.7076* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0015 0.0002 -0.0000 -0.1876 0.0022 -0.1536 0.0021 -0.9699 0.0124 -0.0036 -0.0180 -0.0022 -0.0032 0.0072 147. (0.01273) BD*( 1) C 5 - H 14 ( 38.24%) 0.6184* C 5 s( 29.19%)p 2.42( 70.76%)d 0.00( 0.05%) -0.0003 0.5401 0.0121 -0.0019 0.1542 -0.0087 -0.8205 0.0116 0.1018 0.0004 -0.0072 0.0004 -0.0049 -0.0180 -0.0117 ( 61.76%) -0.7859* H 14 s(100.00%) 1.0000 0.0018 148. (0.01581) BD*( 1) C 6 - C 7 ( 49.94%) 0.7067* C 6 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) 0.0000 -0.5929 0.0076 -0.0006 0.1748 0.0343 -0.7799 -0.0108 0.0888 -0.0049 0.0045 -0.0000 0.0046 0.0155 0.0105 ( 50.06%) -0.7075* C 7 s( 35.09%)p 1.85( 64.87%)d 0.00( 0.04%) 0.0000 -0.5924 0.0076 -0.0006 -0.1319 0.0280 0.7863 0.0216 -0.1081 -0.0089 0.0080 -0.0003 0.0040 0.0142 0.0108 149. (0.01221) BD*( 1) C 6 - H 13 ( 38.11%) 0.6173* C 6 s( 29.50%)p 2.39( 70.45%)d 0.00( 0.05%) -0.0003 0.5430 0.0128 -0.0011 -0.6196 0.0111 -0.5279 0.0100 0.2043 -0.0037 0.0182 -0.0073 -0.0063 0.0028 -0.0102 ( 61.89%) -0.7867* H 13 s(100.00%) 1.0000 0.0014 150. (0.01575) BD*( 1) C 7 - C 8 ( 50.06%) 0.7076* C 7 s( 35.14%)p 1.84( 64.82%)d 0.00( 0.04%) -0.0000 0.5928 -0.0078 0.0006 0.5841 -0.0081 0.5168 0.0353 -0.1964 -0.0045 0.0146 -0.0070 -0.0052 0.0047 -0.0093 ( 49.94%) -0.7067* C 8 s( 35.22%)p 1.84( 64.74%)d 0.00( 0.04%) -0.0000 0.5934 -0.0079 0.0006 -0.6091 -0.0331 -0.4788 0.0144 0.2139 0.0038 0.0151 -0.0066 -0.0062 0.0010 -0.0091 151. (0.33787) BD*( 2) C 7 - C 8 ( 49.82%) 0.7058* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0026 -0.0004 0.0000 -0.1849 0.0025 -0.1622 0.0026 -0.9690 0.0132 -0.0037 -0.0179 -0.0019 -0.0030 0.0073 ( 50.18%) -0.7084* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0036 -0.0004 -0.0002 -0.1951 0.0022 -0.1781 0.0021 -0.9642 0.0122 0.0045 0.0051 0.0170 -0.0022 -0.0074 152. (0.01219) BD*( 1) C 7 - H 12 ( 38.14%) 0.6176* C 7 s( 29.73%)p 2.36( 70.22%)d 0.00( 0.05%) -0.0003 0.5451 0.0123 -0.0010 -0.7783 0.0136 0.2935 -0.0051 0.1008 -0.0015 -0.0128 -0.0046 0.0013 0.0145 -0.0116 ( 61.86%) -0.7865* H 12 s(100.00%) 1.0000 0.0014 153. (0.01482) BD*( 1) C 8 - C 9 ( 50.16%) 0.7082* C 8 s( 35.31%)p 1.83( 64.65%)d 0.00( 0.04%) -0.0000 0.5941 -0.0079 0.0008 0.7514 0.0250 -0.2656 0.0237 -0.1007 -0.0096 -0.0124 -0.0037 0.0009 0.0108 -0.0110 ( 49.84%) -0.7060* C 9 s( 35.56%)p 1.81( 64.40%)d 0.00( 0.04%) -0.0001 0.5962 -0.0114 -0.0003 -0.7408 -0.0059 0.2905 0.0359 0.0975 -0.0045 -0.0089 -0.0048 0.0011 0.0134 -0.0101 154. (0.01215) BD*( 1) C 8 - H 11 ( 38.12%) 0.6174* C 8 s( 29.43%)p 2.40( 70.51%)d 0.00( 0.05%) 0.0003 -0.5424 -0.0127 0.0012 0.1554 -0.0023 -0.8167 0.0150 0.1174 -0.0024 0.0070 -0.0008 0.0059 0.0179 0.0114 ( 61.88%) -0.7866* H 11 s(100.00%) -1.0000 -0.0014 155. (0.01223) BD*( 1) C 9 - H 10 ( 38.09%) 0.6172* C 9 s( 29.50%)p 2.39( 70.44%)d 0.00( 0.05%) 0.0003 -0.5430 -0.0125 0.0018 -0.6113 0.0152 -0.5243 0.0039 0.2359 0.0006 -0.0176 0.0086 0.0075 -0.0026 0.0093 ( 61.91%) -0.7868* H 10 s(100.00%) -1.0000 -0.0014 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 ======================================================================================== 5. BD ( 1) C 2 - C 3 101.4 204.7 108.8 200.5 8.4 86.0 28.2 8.2 6. BD ( 2) C 2 - C 3 101.4 204.7 25.6 253.4 84.1 17.9 279.4 83.8 8. BD ( 1) C 3 - C 4 83.3 157.0 83.2 155.8 1.2 97.1 338.1 1.2 9. BD ( 1) C 3 - H 15 109.5 270.3 110.7 270.4 1.2 -- -- -- 10. BD ( 1) C 4 - C 5 76.4 218.9 75.9 221.1 2.1 104.0 36.6 2.3 11. BD ( 1) C 4 - C 9 97.8 102.1 96.6 98.7 3.5 81.4 285.0 3.0 12. BD ( 2) C 4 - C 9 97.8 102.1 166.7 217.4 88.1 163.6 226.1 88.4 13. BD ( 1) C 5 - C 6 82.8 159.5 82.1 162.7 3.3 96.3 336.0 3.5 14. BD ( 2) C 5 - C 6 82.8 159.5 165.9 219.3 90.0 166.0 219.2 90.0 16. BD ( 1) C 6 - C 7 97.0 101.1 95.9 104.8 3.8 81.8 277.3 3.9 18. BD ( 1) C 7 - C 8 104.8 39.8 104.1 43.8 3.9 74.6 215.9 3.8 19. BD ( 2) C 7 - C 8 104.8 39.8 165.8 221.2 89.5 164.7 222.4 89.4 21. BD ( 1) C 8 - C 9 97.0 339.4 97.7 342.7 3.3 83.5 156.4 3.1 144. BD*( 2) C 4 - C 9 97.8 102.1 166.7 217.4 88.1 163.6 226.1 88.4 146. BD*( 2) C 5 - C 6 82.8 159.5 165.9 219.3 90.0 166.0 219.2 90.0 151. BD*( 2) C 7 - C 8 104.8 39.8 165.8 221.2 89.5 164.7 222.4 89.4 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 53. RY*( 1) C 3 0.73 1.75 0.032 1. BD ( 1) C 1 - C 2 / 54. RY*( 2) C 3 1.80 1.45 0.046 1. BD ( 1) C 1 - C 2 /134. BD*( 1) C 1 - H 17 0.53 1.08 0.021 1. BD ( 1) C 1 - C 2 /135. BD*( 1) C 1 - H 18 0.60 1.07 0.023 1. BD ( 1) C 1 - C 2 /136. BD*( 1) C 1 - H 19 0.61 1.06 0.023 1. BD ( 1) C 1 - C 2 /137. BD*( 1) C 2 - C 3 2.45 1.29 0.050 1. BD ( 1) C 1 - C 2 /141. BD*( 1) C 3 - H 15 2.39 1.09 0.046 2. BD ( 1) C 1 - H 17 / 44. RY*( 2) C 2 0.78 1.21 0.028 2. BD ( 1) C 1 - H 17 /139. BD*( 1) C 2 - H 16 2.86 0.97 0.047 3. BD ( 1) C 1 - H 18 /137. BD*( 1) C 2 - C 3 3.23 1.16 0.055 3. BD ( 1) C 1 - H 18 /138. BD*( 2) C 2 - C 3 1.59 0.56 0.027 4. BD ( 1) C 1 - H 19 / 45. RY*( 3) C 2 1.09 1.35 0.034 4. BD ( 1) C 1 - H 19 /137. BD*( 1) C 2 - C 3 0.70 1.16 0.026 4. BD ( 1) C 1 - H 19 /138. BD*( 2) C 2 - C 3 4.76 0.57 0.047 5. BD ( 1) C 2 - C 3 / 33. RY*( 1) C 1 0.88 1.54 0.033 5. BD ( 1) C 2 - C 3 / 64. RY*( 2) C 4 1.79 1.88 0.052 5. BD ( 1) C 2 - C 3 /133. BD*( 1) C 1 - C 2 1.80 1.15 0.041 5. BD ( 1) C 2 - C 3 /135. BD*( 1) C 1 - H 18 0.64 1.17 0.025 5. BD ( 1) C 2 - C 3 /139. BD*( 1) C 2 - H 16 1.18 1.20 0.033 5. BD ( 1) C 2 - C 3 /140. BD*( 1) C 3 - C 4 3.09 1.21 0.055 5. BD ( 1) C 2 - C 3 /141. BD*( 1) C 3 - H 15 1.55 1.19 0.038 5. BD ( 1) C 2 - C 3 /142. BD*( 1) C 4 - C 5 1.55 1.29 0.040 6. BD ( 2) C 2 - C 3 / 65. RY*( 3) C 4 0.88 1.33 0.031 6. BD ( 2) C 2 - C 3 /135. BD*( 1) C 1 - H 18 1.11 0.71 0.026 6. BD ( 2) C 2 - C 3 /136. BD*( 1) C 1 - H 19 3.27 0.70 0.043 6. BD ( 2) C 2 - C 3 /142. BD*( 1) C 4 - C 5 0.67 0.84 0.021 6. BD ( 2) C 2 - C 3 /143. BD*( 1) C 4 - C 9 0.94 0.84 0.025 6. BD ( 2) C 2 - C 3 /144. BD*( 2) C 4 - C 9 8.82 0.31 0.050 7. BD ( 1) C 2 - H 16 / 33. RY*( 1) C 1 0.69 1.32 0.027 7. BD ( 1) C 2 - H 16 / 53. RY*( 1) C 3 1.41 1.63 0.043 7. BD ( 1) C 2 - H 16 /134. BD*( 1) C 1 - H 17 2.16 0.96 0.041 7. BD ( 1) C 2 - H 16 /137. BD*( 1) C 2 - C 3 1.27 1.17 0.034 7. BD ( 1) C 2 - H 16 /140. BD*( 1) C 3 - C 4 6.92 1.00 0.074 8. BD ( 1) C 3 - C 4 / 43. RY*( 1) C 2 1.58 1.79 0.048 8. BD ( 1) C 3 - C 4 / 44. RY*( 2) C 2 1.15 1.35 0.035 8. BD ( 1) C 3 - C 4 / 73. RY*( 1) C 5 1.41 1.92 0.047 8. BD ( 1) C 3 - C 4 /113. RY*( 1) C 9 1.12 1.93 0.042 8. BD ( 1) C 3 - C 4 /137. BD*( 1) C 2 - C 3 3.02 1.31 0.056 8. BD ( 1) C 3 - C 4 /139. BD*( 1) C 2 - H 16 1.90 1.12 0.041 8. BD ( 1) C 3 - C 4 /142. BD*( 1) C 4 - C 5 2.24 1.21 0.047 8. BD ( 1) C 3 - C 4 /143. BD*( 1) C 4 - C 9 2.54 1.21 0.050 8. BD ( 1) C 3 - C 4 /145. BD*( 1) C 5 - C 6 2.14 1.23 0.046 8. BD ( 1) C 3 - C 4 /153. BD*( 1) C 8 - C 9 2.08 1.23 0.045 9. BD ( 1) C 3 - H 15 / 43. RY*( 1) C 2 1.23 1.65 0.040 9. BD ( 1) C 3 - H 15 / 63. RY*( 1) C 4 0.84 1.70 0.034 9. BD ( 1) C 3 - H 15 /133. BD*( 1) C 1 - C 2 6.57 0.93 0.070 9. BD ( 1) C 3 - H 15 /137. BD*( 1) C 2 - C 3 1.49 1.17 0.037 9. BD ( 1) C 3 - H 15 /143. BD*( 1) C 4 - C 9 3.52 1.07 0.055 9. BD ( 1) C 3 - H 15 /144. BD*( 2) C 4 - C 9 0.92 0.54 0.022 10. BD ( 1) C 4 - C 5 / 53. RY*( 1) C 3 1.15 1.81 0.041 10. BD ( 1) C 4 - C 5 / 83. RY*( 1) C 6 0.78 1.95 0.035 10. BD ( 1) C 4 - C 5 / 84. RY*( 2) C 6 1.54 1.39 0.041 10. BD ( 1) C 4 - C 5 /114. RY*( 2) C 9 0.65 1.46 0.028 10. BD ( 1) C 4 - C 5 /137. BD*( 1) C 2 - C 3 1.75 1.34 0.043 10. BD ( 1) C 4 - C 5 /140. BD*( 1) C 3 - C 4 2.14 1.17 0.045 10. BD ( 1) C 4 - C 5 /143. BD*( 1) C 4 - C 9 3.26 1.25 0.057 10. BD ( 1) C 4 - C 5 /145. BD*( 1) C 5 - C 6 2.54 1.27 0.051 10. BD ( 1) C 4 - C 5 /147. BD*( 1) C 5 - H 14 1.03 1.15 0.031 10. BD ( 1) C 4 - C 5 /149. BD*( 1) C 6 - H 13 2.16 1.15 0.045 10. BD ( 1) C 4 - C 5 /155. BD*( 1) C 9 - H 10 2.30 1.16 0.046 11. BD ( 1) C 4 - C 9 / 53. RY*( 1) C 3 0.59 1.81 0.029 11. BD ( 1) C 4 - C 9 / 73. RY*( 1) C 5 0.51 1.96 0.028 11. BD ( 1) C 4 - C 9 /103. RY*( 1) C 8 0.80 1.95 0.035 11. BD ( 1) C 4 - C 9 /104. RY*( 2) C 8 1.47 1.39 0.041 11. BD ( 1) C 4 - C 9 /140. BD*( 1) C 3 - C 4 2.49 1.17 0.048 11. BD ( 1) C 4 - C 9 /141. BD*( 1) C 3 - H 15 0.97 1.15 0.030 11. BD ( 1) C 4 - C 9 /142. BD*( 1) C 4 - C 5 3.33 1.25 0.058 11. BD ( 1) C 4 - C 9 /147. BD*( 1) C 5 - H 14 2.16 1.15 0.045 11. BD ( 1) C 4 - C 9 /153. BD*( 1) C 8 - C 9 2.63 1.27 0.052 11. BD ( 1) C 4 - C 9 /154. BD*( 1) C 8 - H 11 2.09 1.15 0.044 11. BD ( 1) C 4 - C 9 /155. BD*( 1) C 9 - H 10 1.13 1.16 0.032 12. BD ( 2) C 4 - C 9 / 55. RY*( 3) C 3 0.72 1.35 0.031 12. BD ( 2) C 4 - C 9 / 76. RY*( 4) C 5 1.13 0.94 0.032 12. BD ( 2) C 4 - C 9 /106. RY*( 4) C 8 1.40 0.98 0.037 12. BD ( 2) C 4 - C 9 /138. BD*( 2) C 2 - C 3 9.32 0.31 0.052 12. BD ( 2) C 4 - C 9 /141. BD*( 1) C 3 - H 15 0.95 0.71 0.025 12. BD ( 2) C 4 - C 9 /146. BD*( 2) C 5 - C 6 19.29 0.28 0.066 12. BD ( 2) C 4 - C 9 /151. BD*( 2) C 7 - C 8 21.28 0.28 0.069 13. BD ( 1) C 5 - C 6 / 64. RY*( 2) C 4 2.41 1.85 0.060 13. BD ( 1) C 5 - C 6 / 93. RY*( 1) C 7 0.68 1.97 0.033 13. BD ( 1) C 5 - C 6 / 94. RY*( 2) C 7 1.37 1.39 0.039 13. BD ( 1) C 5 - C 6 /140. BD*( 1) C 3 - C 4 3.00 1.18 0.053 13. BD ( 1) C 5 - C 6 /142. BD*( 1) C 4 - C 5 2.89 1.26 0.054 13. BD ( 1) C 5 - C 6 /147. BD*( 1) C 5 - H 14 1.20 1.16 0.033 13. BD ( 1) C 5 - C 6 /148. BD*( 1) C 6 - C 7 2.57 1.27 0.051 13. BD ( 1) C 5 - C 6 /149. BD*( 1) C 6 - H 13 1.14 1.16 0.033 13. BD ( 1) C 5 - C 6 /152. BD*( 1) C 7 - H 12 2.32 1.16 0.046 14. BD ( 2) C 5 - C 6 / 96. RY*( 4) C 7 1.65 1.09 0.041 14. BD ( 2) C 5 - C 6 /144. BD*( 2) C 4 - C 9 19.62 0.29 0.068 14. BD ( 2) C 5 - C 6 /151. BD*( 2) C 7 - C 8 19.78 0.28 0.067 15. BD ( 1) C 5 - H 14 / 63. RY*( 1) C 4 1.12 1.71 0.039 15. BD ( 1) C 5 - H 14 / 83. RY*( 1) C 6 1.12 1.79 0.040 15. BD ( 1) C 5 - H 14 /142. BD*( 1) C 4 - C 5 0.86 1.09 0.027 15. BD ( 1) C 5 - H 14 /143. BD*( 1) C 4 - C 9 3.94 1.09 0.059 15. BD ( 1) C 5 - H 14 /145. BD*( 1) C 5 - C 6 0.84 1.11 0.027 15. BD ( 1) C 5 - H 14 /148. BD*( 1) C 6 - C 7 3.60 1.10 0.056 16. BD ( 1) C 6 - C 7 / 73. RY*( 1) C 5 0.65 1.97 0.032 16. BD ( 1) C 6 - C 7 / 74. RY*( 2) C 5 1.52 1.46 0.042 16. BD ( 1) C 6 - C 7 /103. RY*( 1) C 8 0.70 1.96 0.033 16. BD ( 1) C 6 - C 7 /104. RY*( 2) C 8 1.44 1.40 0.040 16. BD ( 1) C 6 - C 7 /145. BD*( 1) C 5 - C 6 2.61 1.28 0.052 16. BD ( 1) C 6 - C 7 /147. BD*( 1) C 5 - H 14 2.36 1.16 0.047 16. BD ( 1) C 6 - C 7 /149. BD*( 1) C 6 - H 13 1.12 1.16 0.032 16. BD ( 1) C 6 - C 7 /150. BD*( 1) C 7 - C 8 2.46 1.27 0.050 16. BD ( 1) C 6 - C 7 /152. BD*( 1) C 7 - H 12 1.12 1.16 0.032 16. BD ( 1) C 6 - C 7 /154. BD*( 1) C 8 - H 11 2.38 1.16 0.047 17. BD ( 1) C 6 - H 13 / 73. RY*( 1) C 5 1.07 1.80 0.039 17. BD ( 1) C 6 - H 13 / 93. RY*( 1) C 7 1.10 1.79 0.040 17. BD ( 1) C 6 - H 13 /142. BD*( 1) C 4 - C 5 3.84 1.09 0.058 17. BD ( 1) C 6 - H 13 /145. BD*( 1) C 5 - C 6 0.84 1.11 0.027 17. BD ( 1) C 6 - H 13 /148. BD*( 1) C 6 - C 7 0.75 1.10 0.026 17. BD ( 1) C 6 - H 13 /150. BD*( 1) C 7 - C 8 3.46 1.10 0.055 18. BD ( 1) C 7 - C 8 / 83. RY*( 1) C 6 0.70 1.96 0.033 18. BD ( 1) C 7 - C 8 / 84. RY*( 2) C 6 1.42 1.40 0.040 18. BD ( 1) C 7 - C 8 /113. RY*( 1) C 9 0.80 1.97 0.036 18. BD ( 1) C 7 - C 8 /114. RY*( 2) C 9 1.33 1.47 0.040 18. BD ( 1) C 7 - C 8 /148. BD*( 1) C 6 - C 7 2.46 1.27 0.050 18. BD ( 1) C 7 - C 8 /149. BD*( 1) C 6 - H 13 2.37 1.16 0.047 18. BD ( 1) C 7 - C 8 /152. BD*( 1) C 7 - H 12 1.13 1.16 0.032 18. BD ( 1) C 7 - C 8 /153. BD*( 1) C 8 - C 9 2.60 1.27 0.051 18. BD ( 1) C 7 - C 8 /154. BD*( 1) C 8 - H 11 1.13 1.16 0.032 18. BD ( 1) C 7 - C 8 /155. BD*( 1) C 9 - H 10 2.27 1.16 0.046 19. BD ( 2) C 7 - C 8 / 86. RY*( 4) C 6 1.42 0.98 0.036 19. BD ( 2) C 7 - C 8 /116. RY*( 4) C 9 1.56 1.19 0.042 19. BD ( 2) C 7 - C 8 /144. BD*( 2) C 4 - C 9 19.79 0.28 0.067 19. BD ( 2) C 7 - C 8 /146. BD*( 2) C 5 - C 6 20.17 0.28 0.068 20. BD ( 1) C 7 - H 12 / 83. RY*( 1) C 6 1.11 1.79 0.040 20. BD ( 1) C 7 - H 12 /103. RY*( 1) C 8 1.12 1.79 0.040 20. BD ( 1) C 7 - H 12 /145. BD*( 1) C 5 - C 6 3.48 1.11 0.056 20. BD ( 1) C 7 - H 12 /148. BD*( 1) C 6 - C 7 0.78 1.10 0.026 20. BD ( 1) C 7 - H 12 /150. BD*( 1) C 7 - C 8 0.80 1.10 0.026 20. BD ( 1) C 7 - H 12 /153. BD*( 1) C 8 - C 9 3.53 1.11 0.056 21. BD ( 1) C 8 - C 9 / 63. RY*( 1) C 4 2.31 1.88 0.059 21. BD ( 1) C 8 - C 9 / 93. RY*( 1) C 7 0.67 1.96 0.032 21. BD ( 1) C 8 - C 9 / 94. RY*( 2) C 7 1.40 1.39 0.040 21. BD ( 1) C 8 - C 9 /140. BD*( 1) C 3 - C 4 3.30 1.18 0.056 21. BD ( 1) C 8 - C 9 /143. BD*( 1) C 4 - C 9 2.96 1.26 0.055 21. BD ( 1) C 8 - C 9 /150. BD*( 1) C 7 - C 8 2.59 1.27 0.051 21. BD ( 1) C 8 - C 9 /152. BD*( 1) C 7 - H 12 2.31 1.16 0.046 21. BD ( 1) C 8 - C 9 /154. BD*( 1) C 8 - H 11 1.11 1.16 0.032 21. BD ( 1) C 8 - C 9 /155. BD*( 1) C 9 - H 10 1.24 1.17 0.034 22. BD ( 1) C 8 - H 11 / 93. RY*( 1) C 7 1.10 1.79 0.040 22. BD ( 1) C 8 - H 11 /113. RY*( 1) C 9 1.10 1.80 0.040 22. BD ( 1) C 8 - H 11 /143. BD*( 1) C 4 - C 9 3.90 1.09 0.058 22. BD ( 1) C 8 - H 11 /148. BD*( 1) C 6 - C 7 3.49 1.10 0.055 22. BD ( 1) C 8 - H 11 /150. BD*( 1) C 7 - C 8 0.76 1.10 0.026 22. BD ( 1) C 8 - H 11 /153. BD*( 1) C 8 - C 9 0.83 1.11 0.027 23. BD ( 1) C 9 - H 10 / 63. RY*( 1) C 4 0.94 1.71 0.036 23. BD ( 1) C 9 - H 10 / 64. RY*( 2) C 4 0.70 1.68 0.031 23. BD ( 1) C 9 - H 10 /103. RY*( 1) C 8 1.16 1.79 0.041 23. BD ( 1) C 9 - H 10 /142. BD*( 1) C 4 - C 5 3.89 1.09 0.058 23. BD ( 1) C 9 - H 10 /143. BD*( 1) C 4 - C 9 0.98 1.09 0.029 23. BD ( 1) C 9 - H 10 /150. BD*( 1) C 7 - C 8 3.62 1.10 0.056 23. BD ( 1) C 9 - H 10 /153. BD*( 1) C 8 - C 9 0.87 1.10 0.028 24. CR ( 1) C 1 / 44. RY*( 2) C 2 0.70 10.77 0.078 24. CR ( 1) C 1 /137. BD*( 1) C 2 - C 3 0.75 10.72 0.080 25. CR ( 1) C 2 / 35. RY*( 3) C 1 1.16 10.81 0.100 25. CR ( 1) C 2 / 54. RY*( 2) C 3 1.51 10.88 0.114 25. CR ( 1) C 2 / 55. RY*( 3) C 3 0.68 11.17 0.078 25. CR ( 1) C 2 / 56. RY*( 4) C 3 0.55 11.55 0.071 25. CR ( 1) C 2 /137. BD*( 1) C 2 - C 3 0.89 10.72 0.087 25. CR ( 1) C 2 /140. BD*( 1) C 3 - C 4 1.50 10.54 0.113 25. CR ( 1) C 2 /141. BD*( 1) C 3 - H 15 0.62 10.52 0.072 26. CR ( 1) C 3 / 44. RY*( 2) C 2 2.87 10.75 0.157 26. CR ( 1) C 3 / 63. RY*( 1) C 4 0.74 11.23 0.081 26. CR ( 1) C 3 /133. BD*( 1) C 1 - C 2 1.32 10.47 0.105 26. CR ( 1) C 3 /137. BD*( 1) C 2 - C 3 0.81 10.71 0.084 26. CR ( 1) C 3 /139. BD*( 1) C 2 - H 16 0.55 10.52 0.068 26. CR ( 1) C 3 /142. BD*( 1) C 4 - C 5 0.61 10.61 0.072 26. CR ( 1) C 3 /143. BD*( 1) C 4 - C 9 0.86 10.61 0.086 27. CR ( 1) C 4 / 54. RY*( 2) C 3 0.85 10.87 0.086 27. CR ( 1) C 4 / 74. RY*( 2) C 5 1.39 10.83 0.109 27. CR ( 1) C 4 /114. RY*( 2) C 9 1.33 10.83 0.107 27. CR ( 1) C 4 /137. BD*( 1) C 2 - C 3 0.79 10.71 0.082 27. CR ( 1) C 4 /145. BD*( 1) C 5 - C 6 0.69 10.64 0.077 27. CR ( 1) C 4 /147. BD*( 1) C 5 - H 14 0.59 10.52 0.071 27. CR ( 1) C 4 /153. BD*( 1) C 8 - C 9 0.68 10.64 0.076 27. CR ( 1) C 4 /155. BD*( 1) C 9 - H 10 0.63 10.53 0.073 28. CR ( 1) C 5 / 63. RY*( 1) C 4 1.68 11.24 0.123 28. CR ( 1) C 5 / 84. RY*( 2) C 6 1.73 10.75 0.122 28. CR ( 1) C 5 /140. BD*( 1) C 3 - C 4 0.84 10.53 0.085 28. CR ( 1) C 5 /143. BD*( 1) C 4 - C 9 0.81 10.61 0.083 28. CR ( 1) C 5 /148. BD*( 1) C 6 - C 7 0.74 10.62 0.079 28. CR ( 1) C 5 /149. BD*( 1) C 6 - H 13 0.65 10.52 0.074 29. CR ( 1) C 6 / 74. RY*( 2) C 5 1.42 10.82 0.111 29. CR ( 1) C 6 / 77. RY*( 5) C 5 0.52 11.15 0.068 29. CR ( 1) C 6 / 94. RY*( 2) C 7 1.60 10.75 0.117 29. CR ( 1) C 6 /142. BD*( 1) C 4 - C 5 0.83 10.62 0.084 29. CR ( 1) C 6 /147. BD*( 1) C 5 - H 14 0.68 10.52 0.076 29. CR ( 1) C 6 /150. BD*( 1) C 7 - C 8 0.69 10.63 0.077 29. CR ( 1) C 6 /152. BD*( 1) C 7 - H 12 0.67 10.52 0.075 30. CR ( 1) C 7 / 84. RY*( 2) C 6 1.52 10.76 0.114 30. CR ( 1) C 7 /104. RY*( 2) C 8 1.54 10.76 0.115 30. CR ( 1) C 7 /145. BD*( 1) C 5 - C 6 0.72 10.64 0.078 30. CR ( 1) C 7 /149. BD*( 1) C 6 - H 13 0.67 10.52 0.075 30. CR ( 1) C 7 /153. BD*( 1) C 8 - C 9 0.73 10.63 0.079 30. CR ( 1) C 7 /154. BD*( 1) C 8 - H 11 0.67 10.52 0.075 31. CR ( 1) C 8 / 94. RY*( 2) C 7 1.62 10.75 0.118 31. CR ( 1) C 8 /114. RY*( 2) C 9 1.58 10.83 0.117 31. CR ( 1) C 8 /143. BD*( 1) C 4 - C 9 0.84 10.62 0.085 31. CR ( 1) C 8 /148. BD*( 1) C 6 - C 7 0.69 10.63 0.077 31. CR ( 1) C 8 /152. BD*( 1) C 7 - H 12 0.68 10.52 0.075 31. CR ( 1) C 8 /155. BD*( 1) C 9 - H 10 0.66 10.52 0.075 32. CR ( 1) C 9 / 64. RY*( 2) C 4 2.02 11.20 0.134 32. CR ( 1) C 9 /104. RY*( 2) C 8 1.71 10.75 0.121 32. CR ( 1) C 9 /140. BD*( 1) C 3 - C 4 0.97 10.53 0.091 32. CR ( 1) C 9 /142. BD*( 1) C 4 - C 5 0.78 10.61 0.082 32. CR ( 1) C 9 /150. BD*( 1) C 7 - C 8 0.75 10.63 0.080 32. CR ( 1) C 9 /154. BD*( 1) C 8 - H 11 0.63 10.52 0.073 144. BD*( 2) C 4 - C 9 /115. RY*( 3) C 9 0.86 1.67 0.079 144. BD*( 2) C 4 - C 9 /116. RY*( 4) C 9 0.73 0.90 0.053 144. BD*( 2) C 4 - C 9 /138. BD*( 2) C 2 - C 3 40.07 0.03 0.061 146. BD*( 2) C 5 - C 6 / 76. RY*( 4) C 5 2.14 0.67 0.084 146. BD*( 2) C 5 - C 6 / 86. RY*( 4) C 6 1.92 0.70 0.082 146. BD*( 2) C 5 - C 6 / 96. RY*( 4) C 7 0.51 0.81 0.046 151. BD*( 2) C 7 - C 8 / 95. RY*( 3) C 7 0.70 1.76 0.076 151. BD*( 2) C 7 - C 8 / 96. RY*( 4) C 7 1.02 0.81 0.063 151. BD*( 2) C 7 - C 8 /106. RY*( 4) C 8 1.95 0.71 0.081 151. BD*( 2) C 7 - C 8 /116. RY*( 4) C 9 0.50 0.91 0.046 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H10) 1. BD ( 1) C 1 - C 2 1.98864 -0.61538 137(g),141(v),54(v),53(v) 136(g),135(g),134(g) 2. BD ( 1) C 1 - H 17 1.98811 -0.49522 139(v),44(v),138(v) 3. BD ( 1) C 1 - H 18 1.98299 -0.49123 137(v),138(v) 4. BD ( 1) C 1 - H 19 1.97659 -0.49186 138(v),45(v),137(v) 5. BD ( 1) C 2 - C 3 1.98550 -0.71699 140(g),133(g),64(v),142(v) 141(g),139(g),33(v),135(v) 6. BD ( 2) C 2 - C 3 1.92996 -0.26054 144(v),136(v),135(v),143(v) 65(v),142(v) 7. BD ( 1) C 2 - H 16 1.97829 -0.49965 140(v),134(v),53(v),137(g) 33(v) 8. BD ( 1) C 3 - C 4 1.97625 -0.63577 137(g),143(g),142(g),145(v) 153(v),139(v),43(v),73(v) 44(v),113(v) 9. BD ( 1) C 3 - H 15 1.97393 -0.49629 133(v),143(v),137(g),43(v) 144(v),63(v) 10. BD ( 1) C 4 - C 5 1.97442 -0.67214 143(g),145(g),155(v),149(v) 140(g),137(v),84(v),53(v) 147(g),83(v),114(v) 11. BD ( 1) C 4 - C 9 1.97412 -0.67486 142(g),153(g),140(g),147(v) 154(v),104(v),155(g),141(v) 103(v),53(v),73(v) 12. BD ( 2) C 4 - C 9 1.63177 -0.23222 151(v),146(v),138(v),106(v) 76(v),141(v),55(v) 13. BD ( 1) C 5 - C 6 1.98046 -0.68331 140(v),142(g),148(g),64(v) 152(v),94(v),147(g),149(g) 93(v) 14. BD ( 2) C 5 - C 6 1.67632 -0.23820 144(v),151(v),96(v) 15. BD ( 1) C 5 - H 14 1.98226 -0.50993 143(v),148(v),63(v),83(v) 142(g),145(g) 16. BD ( 1) C 6 - C 7 1.98071 -0.68033 145(g),150(g),154(v),147(v) 74(v),104(v),149(g),152(g) 103(v),73(v) 17. BD ( 1) C 6 - H 13 1.98274 -0.51256 142(v),150(v),93(v),73(v) 145(g),148(g) 18. BD ( 1) C 7 - C 8 1.98087 -0.68114 153(g),148(g),149(v),155(v) 84(v),114(v),154(g),152(g) 113(v),83(v) 19. BD ( 2) C 7 - C 8 1.66171 -0.23730 146(v),144(v),116(v),86(v) 20. BD ( 1) C 7 - H 12 1.98324 -0.51352 153(v),145(v),103(v),83(v) 150(g),148(g) 21. BD ( 1) C 8 - C 9 1.98023 -0.68199 140(v),143(g),150(g),63(v) 152(v),94(v),155(g),154(g) 93(v) 22. BD ( 1) C 8 - H 11 1.98262 -0.51226 143(v),148(v),93(v),113(v) 153(g),150(g) 23. BD ( 1) C 9 - H 10 1.98187 -0.51099 142(v),150(v),103(v),143(g) 63(v),153(g),64(v) 24. CR ( 1) C 1 1.99941 -10.04999 137(v),44(v) 25. CR ( 1) C 2 1.99909 -10.04596 140(v),54(v),35(v),137(g) 55(v),141(v),56(v) 26. CR ( 1) C 3 1.99902 -10.03544 44(v),133(v),143(v),137(g) 63(v),142(v),139(v) 27. CR ( 1) C 4 1.99900 -10.04205 74(v),114(v),54(v),137(v) 145(v),153(v),155(v),147(v) 28. CR ( 1) C 5 1.99906 -10.03641 84(v),63(v),140(v),143(v) 148(v),149(v) 29. CR ( 1) C 6 1.99910 -10.03950 94(v),74(v),142(v),150(v) 147(v),152(v),77(v) 30. CR ( 1) C 7 1.99910 -10.03983 104(v),84(v),153(v),145(v) 149(v),154(v) 31. CR ( 1) C 8 1.99910 -10.03958 94(v),114(v),143(v),148(v) 152(v),155(v) 32. CR ( 1) C 9 1.99905 -10.03615 64(v),104(v),140(v),142(v) 150(v),154(v) 33. RY*( 1) C 1 0.00225 0.82521 34. RY*( 2) C 1 0.00061 1.53560 35. RY*( 3) C 1 0.00053 0.76223 36. RY*( 4) C 1 0.00005 1.44049 37. RY*( 5) C 1 0.00002 2.12178 38. RY*( 6) C 1 0.00001 1.85597 39. RY*( 7) C 1 0.00000 3.91421 40. RY*( 8) C 1 0.00001 1.18921 41. RY*( 9) C 1 0.00001 2.15801 42. RY*( 10) C 1 0.00000 1.88893 43. RY*( 1) C 2 0.00423 1.15301 44. RY*( 2) C 2 0.00234 0.71543 45. RY*( 3) C 2 0.00182 0.85888 46. RY*( 4) C 2 0.00031 1.48660 47. RY*( 5) C 2 0.00015 1.86428 48. RY*( 6) C 2 0.00008 1.90078 49. RY*( 7) C 2 0.00002 3.93525 50. RY*( 8) C 2 0.00001 2.09556 51. RY*( 9) C 2 0.00001 2.13769 52. RY*( 10) C 2 0.00000 2.02718 53. RY*( 1) C 3 0.00550 1.13306 54. RY*( 2) C 3 0.00292 0.82992 55. RY*( 3) C 3 0.00088 1.11919 56. RY*( 4) C 3 0.00043 1.50554 57. RY*( 5) C 3 0.00018 1.48949 58. RY*( 6) C 3 0.00004 2.02012 59. RY*( 7) C 3 0.00004 3.67407 60. RY*( 8) C 3 0.00001 1.94688 61. RY*( 9) C 3 0.00002 2.32290 62. RY*( 10) C 3 0.00001 2.52436 63. RY*( 1) C 4 0.00570 1.19884 64. RY*( 2) C 4 0.00499 1.16437 65. RY*( 3) C 4 0.00103 1.06490 66. RY*( 4) C 4 0.00063 1.92164 67. RY*( 5) C 4 0.00045 1.71410 68. RY*( 6) C 4 0.00033 1.21043 69. RY*( 7) C 4 0.00015 2.40704 70. RY*( 8) C 4 0.00008 2.91138 71. RY*( 9) C 4 0.00005 2.97797 72. RY*( 10) C 4 0.00001 2.77581 73. RY*( 1) C 5 0.00491 1.28836 74. RY*( 2) C 5 0.00244 0.78383 75. RY*( 3) C 5 0.00060 1.95674 76. RY*( 4) C 5 0.00047 0.71199 77. RY*( 5) C 5 0.00027 1.11531 78. RY*( 6) C 5 0.00009 2.37036 79. RY*( 7) C 5 0.00005 3.37433 80. RY*( 8) C 5 0.00001 1.81635 81. RY*( 9) C 5 0.00002 2.41248 82. RY*( 10) C 5 0.00001 2.83192 83. RY*( 1) C 6 0.00482 1.27760 84. RY*( 2) C 6 0.00291 0.71527 85. RY*( 3) C 6 0.00065 1.94339 86. RY*( 4) C 6 0.00039 0.74044 87. RY*( 5) C 6 0.00025 1.14823 88. RY*( 6) C 6 0.00010 2.37416 89. RY*( 7) C 6 0.00005 3.45003 90. RY*( 8) C 6 0.00001 2.16349 91. RY*( 9) C 6 0.00000 1.81070 92. RY*( 10) C 6 0.00001 2.87008 93. RY*( 1) C 7 0.00472 1.28184 94. RY*( 2) C 7 0.00270 0.71053 95. RY*( 3) C 7 0.00061 1.80480 96. RY*( 4) C 7 0.00052 0.85620 97. RY*( 5) C 7 0.00021 1.14165 98. RY*( 6) C 7 0.00010 2.37093 99. RY*( 7) C 7 0.00005 3.40667 100. RY*( 8) C 7 0.00000 2.79754 101. RY*( 9) C 7 0.00001 2.14897 102. RY*( 10) C 7 0.00000 1.94920 103. RY*( 1) C 8 0.00491 1.27605 104. RY*( 2) C 8 0.00288 0.71842 105. RY*( 3) C 8 0.00066 1.94604 106. RY*( 4) C 8 0.00040 0.75081 107. RY*( 5) C 8 0.00026 1.11923 108. RY*( 6) C 8 0.00010 2.36933 109. RY*( 7) C 8 0.00005 3.46811 110. RY*( 8) C 8 0.00001 2.19200 111. RY*( 9) C 8 0.00000 1.75635 112. RY*( 10) C 8 0.00001 2.90142 113. RY*( 1) C 9 0.00462 1.29120 114. RY*( 2) C 9 0.00260 0.78970 115. RY*( 3) C 9 0.00064 1.71507 116. RY*( 4) C 9 0.00051 0.95093 117. RY*( 5) C 9 0.00027 1.17697 118. RY*( 6) C 9 0.00010 2.35598 119. RY*( 7) C 9 0.00005 3.42571 120. RY*( 8) C 9 0.00004 2.12003 121. RY*( 9) C 9 0.00002 2.21385 122. RY*( 10) C 9 0.00001 2.72180 123. RY*( 1) H 10 0.00105 0.64072 124. RY*( 1) H 11 0.00087 0.56824 125. RY*( 1) H 12 0.00084 0.56729 126. RY*( 1) H 13 0.00088 0.56799 127. RY*( 1) H 14 0.00107 0.57759 128. RY*( 1) H 15 0.00127 0.61484 129. RY*( 1) H 16 0.00115 0.60513 130. RY*( 1) H 17 0.00107 0.71859 131. RY*( 1) H 18 0.00092 0.64699 132. RY*( 1) H 19 0.00098 0.66128 133. BD*( 1) C 1 - C 2 0.01306 0.43655 134. BD*( 1) C 1 - H 17 0.00850 0.46183 135. BD*( 1) C 1 - H 18 0.00796 0.45191 136. BD*( 1) C 1 - H 19 0.01091 0.44290 137. BD*( 1) C 2 - C 3 0.01387 0.67000 138. BD*( 2) C 2 - C 3 0.08141 0.07368 139. BD*( 1) C 2 - H 16 0.01313 0.47964 140. BD*( 1) C 3 - C 4 0.02635 0.49704 141. BD*( 1) C 3 - H 15 0.01347 0.47401 142. BD*( 1) C 4 - C 5 0.02218 0.57612 143. BD*( 1) C 4 - C 9 0.02441 0.57839 144. BD*( 2) C 4 - C 9 0.36810 0.04706 146(v),151(v),138(v),115(g) 116(g) 145. BD*( 1) C 5 - C 6 0.01431 0.59582 146. BD*( 2) C 5 - C 6 0.31990 0.04503 151(v),144(v),76(g),86(g) 96(v) 147. BD*( 1) C 5 - H 14 0.01273 0.47639 148. BD*( 1) C 6 - C 7 0.01581 0.58746 149. BD*( 1) C 6 - H 13 0.01221 0.48024 150. BD*( 1) C 7 - C 8 0.01575 0.58893 151. BD*( 2) C 7 - C 8 0.33787 0.04357 146(v),144(v),106(g),96(g) 95(g),116(v) 152. BD*( 1) C 7 - H 12 0.01219 0.48103 153. BD*( 1) C 8 - C 9 0.01482 0.59336 154. BD*( 1) C 8 - H 11 0.01215 0.47995 155. BD*( 1) C 9 - H 10 0.01223 0.48380 ------------------------------- Total Lewis 62.52552 ( 97.6961%) Valence non-Lewis 1.38331 ( 2.1614%) Rydberg non-Lewis 0.09117 ( 0.1425%) ------------------------------- Total unit 1 64.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-2-19\SP\RB3LYP\6-31G(d)\C9H10\AJELLISON\23-Sep-2020\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\C 9H10 benzylic cis\\0,1\C\C,1,1.50300766\C,2,1.34417098,1,128.6150058\C ,3,1.474958653,2,129.1798853,1,2.49143301,0\C,4,1.407541857,3,118.7744 146,2,-147.5085539,0\C,5,1.392793576,4,121.3021047,3,179.9959826,0\C,6 ,1.396800359,5,120.1148435,4,0.81377472,0\C,7,1.395789542,6,119.409433 5,5,0.49088228,0\C,8,1.394756356,7,120.4132354,6,-0.69214264,0\H,9,1.0 84943671,8,119.4075,7,177.4803822,0\H,8,1.087079567,7,120.0346083,6,17 8.5907931,0\H,7,1.086693114,8,120.2905043,9,-179.9022149,0\H,6,1.08700 5397,7,120.119582,8,-179.2481729,0\H,5,1.087730171,6,119.6979096,7,-17 9.8463333,0\H,3,1.090336154,4,114.1331679,5,30.3297296,0\H,2,1.0900808 55,3,116.3876737,4,-179.5930464,0\H,1,1.093312124,2,112.4119823,3,17.2 9053559,0\H,1,1.097069409,2,110.1402561,3,137.9978374,0\H,1,1.09973802 3,2,111.6519766,3,-103.989569,0\\Version=ES64L-G16RevC.01\State=1-A\HF =-348.9636857\RMSD=7.814e-09\Dipole=-0.0650354,0.0020921,-0.097131\Qua drupole=2.5019619,-2.9345863,0.4326244,-0.2730679,0.32691,-2.43628\PG= C01 [X(C9H10)]\\@ The archive entry for this job was punched. THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 1 minutes 30.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 30.5 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 23 11:07:17 2020.