Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/621661/Gau-2568.inp" -scrdir="/scratch/webmo-5066/621661/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2569. 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 terminal -------------- 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 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 C 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 H 14 B14 13 A13 1 D12 0 H 14 B15 13 A14 1 D13 0 H 13 B16 1 A15 2 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.52229 B2 1.3996 B3 1.39665 B4 1.39491 B5 1.39706 B6 1.39441 B7 1.08728 B8 1.08713 B9 1.0868 B10 1.08707 B11 1.08806 B12 1.50842 B13 1.33361 B14 1.08848 B15 1.08676 B16 1.09064 B17 1.09881 B18 1.0991 A1 120.96908 A2 120.94501 A3 120.08348 A4 119.50875 A5 120.20771 A6 119.94353 A7 120.0437 A8 120.23491 A9 120.1505 A10 119.66494 A11 113.46941 A12 124.96674 A13 121.67925 A14 121.79425 A15 115.60869 A16 109.87913 A17 108.54841 D1 179.14565 D2 0.12232 D3 0.05523 D4 -0.01548 D5 179.39863 D6 179.86742 D7 -179.89383 D8 -179.82076 D9 179.98165 D10 126.53898 D11 121.89851 D12 0.15087 D13 179.78036 D14 -57.65734 D15 -111.15712 D16 4.75307 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 1.522289 3 6 0 1.200079 0.000000 2.242489 4 6 0 1.199561 0.017861 3.639023 5 6 0 -0.007694 0.033481 4.337649 6 6 0 -1.212310 0.029932 3.630065 7 6 0 -1.206928 0.011238 2.235789 8 1 0 -2.146960 -0.001341 1.689564 9 1 0 -2.158239 0.039834 4.165760 10 1 0 -0.011380 0.046309 5.424372 11 1 0 2.142975 0.017507 4.179105 12 1 0 2.145720 -0.011815 1.704436 13 6 0 -0.823771 -1.111680 -0.600741 14 6 0 -1.849704 -0.937761 -1.434846 15 1 0 -2.168973 0.054201 -1.749266 16 1 0 -2.406583 -1.778171 -1.840599 17 1 0 -0.538357 -2.122165 -0.305851 18 1 0 -0.372959 0.963684 -0.373637 19 1 0 1.038422 -0.086342 -0.349629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522289 0.000000 3 C 2.543412 1.399599 0.000000 4 C 3.831678 2.433070 1.396649 0.000000 5 C 4.337785 2.815569 2.418581 1.394915 0.000000 6 C 3.827266 2.431730 2.783143 2.411918 1.397064 7 C 2.540778 1.402100 2.407043 2.785732 2.420016 8 H 2.732044 2.153467 3.392403 3.872978 3.404413 9 H 4.691816 3.412846 3.870253 3.398934 2.157413 10 H 5.424581 3.902374 3.405020 2.157466 1.086804 11 H 4.696549 3.413403 2.154029 1.087069 2.156564 12 H 2.740320 2.153470 1.088061 2.153770 3.401920 13 C 1.508417 2.534105 3.662753 4.831701 5.134693 14 C 2.521821 3.611848 4.868610 5.996280 6.136612 15 H 2.786991 3.925616 5.223750 6.354684 6.459265 16 H 3.513024 4.501394 5.730751 6.801196 6.870772 17 H 2.210647 2.852282 3.744300 4.812702 5.146893 18 H 1.098813 2.159241 3.201133 4.412351 4.816110 19 H 1.099098 2.142395 2.598589 3.993266 4.804092 6 7 8 9 10 6 C 0.000000 7 C 1.394412 0.000000 8 H 2.154087 1.087280 0.000000 9 H 1.087128 2.151883 2.476564 0.000000 10 H 2.159175 3.405529 4.302529 2.488604 0.000000 11 H 3.399932 3.872773 4.960011 4.301292 2.488526 12 H 3.871196 3.394572 4.292719 4.958311 4.300510 13 C 4.399314 3.074680 2.868655 5.081960 6.188934 14 C 5.195770 3.845428 3.275238 5.693652 7.169149 15 H 5.463790 4.099761 3.439349 5.915053 7.491085 16 H 5.884190 4.610650 3.960629 6.280379 7.864192 17 H 4.536207 3.385015 3.326737 5.224324 6.149425 18 H 4.195955 2.900304 2.887066 4.964559 5.881260 19 H 4.573542 3.425713 3.783146 5.533833 5.870159 11 12 13 14 15 11 H 0.000000 12 H 2.474845 0.000000 13 C 5.737907 3.916813 0.000000 14 C 6.954888 5.164870 1.333611 0.000000 15 H 7.330746 5.527115 2.118480 1.088477 0.000000 16 H 7.756273 6.034132 2.118195 1.086756 1.849969 17 H 5.646465 3.962209 1.090643 2.096920 3.078787 18 H 5.287025 3.407892 2.135871 2.631052 2.438275 19 H 4.662645 2.334705 2.140593 3.200606 3.502303 16 17 18 19 16 H 0.000000 17 H 2.442141 0.000000 18 H 3.715558 3.091023 0.000000 19 H 4.117443 2.575408 1.759298 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 -1.427263 -0.821359 -0.432133 2 6 0 0.006495 -0.358684 -0.213880 3 6 0 1.036174 -1.281741 0.002001 4 6 0 2.354285 -0.857623 0.184579 5 6 0 2.661393 0.502766 0.156055 6 6 0 1.641682 1.434139 -0.054947 7 6 0 0.326984 1.006118 -0.235924 8 1 0 -0.464775 1.735184 -0.390064 9 1 0 1.870903 2.496605 -0.076672 10 1 0 3.685952 0.835970 0.298876 11 1 0 3.139116 -1.591174 0.350897 12 1 0 0.804332 -2.344561 0.025246 13 6 0 -2.417626 -0.168479 0.499666 14 6 0 -3.474911 0.546175 0.112451 15 1 0 -3.700898 0.708377 -0.939881 16 1 0 -4.158738 0.991764 0.829995 17 1 0 -2.223001 -0.303541 1.564270 18 1 0 -1.729407 -0.624754 -1.470134 19 1 0 -1.466768 -1.911739 -0.299741 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2199563 0.9703596 0.8250868 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 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 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 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 **** 14 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 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 391.9981747564 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= 4.71D-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) = -348.956973146 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 -- -10.19330 -10.19175 -10.19005 -10.18608 -10.18574 Alpha occ. eigenvalues -- -10.18472 -10.18436 -10.18238 -10.17845 -0.85110 Alpha occ. eigenvalues -- -0.79503 -0.74314 -0.73791 -0.67535 -0.59999 Alpha occ. eigenvalues -- -0.58379 -0.55330 -0.50753 -0.46941 -0.45393 Alpha occ. eigenvalues -- -0.43712 -0.42820 -0.41466 -0.40425 -0.37513 Alpha occ. eigenvalues -- -0.36104 -0.34235 -0.33831 -0.33151 -0.25892 Alpha occ. eigenvalues -- -0.24490 -0.23631 Alpha virt. eigenvalues -- 0.00063 0.00225 0.02785 0.09830 0.11901 Alpha virt. eigenvalues -- 0.12744 0.13684 0.15508 0.15864 0.16909 Alpha virt. eigenvalues -- 0.18100 0.19045 0.19595 0.20522 0.25049 Alpha virt. eigenvalues -- 0.28961 0.31057 0.32451 0.32806 0.35247 Alpha virt. eigenvalues -- 0.37113 0.46606 0.50194 0.52006 0.53329 Alpha virt. eigenvalues -- 0.53555 0.54906 0.56481 0.58667 0.59453 Alpha virt. eigenvalues -- 0.60031 0.60392 0.61345 0.61981 0.62442 Alpha virt. eigenvalues -- 0.63352 0.63972 0.67114 0.68258 0.69862 Alpha virt. eigenvalues -- 0.72097 0.76334 0.77588 0.82625 0.84145 Alpha virt. eigenvalues -- 0.84571 0.85150 0.86391 0.87360 0.89218 Alpha virt. eigenvalues -- 0.91838 0.92100 0.93994 0.95115 0.95913 Alpha virt. eigenvalues -- 0.97852 1.01819 1.08576 1.10863 1.14250 Alpha virt. eigenvalues -- 1.15776 1.18157 1.22133 1.24612 1.29337 Alpha virt. eigenvalues -- 1.30038 1.37776 1.42603 1.43454 1.45252 Alpha virt. eigenvalues -- 1.45719 1.49483 1.50124 1.51962 1.56576 Alpha virt. eigenvalues -- 1.64296 1.76376 1.80236 1.81929 1.83404 Alpha virt. eigenvalues -- 1.86332 1.89348 1.90624 1.92823 1.97668 Alpha virt. eigenvalues -- 1.98737 2.04889 2.05317 2.07647 2.13881 Alpha virt. eigenvalues -- 2.14572 2.14955 2.18923 2.20816 2.23833 Alpha virt. eigenvalues -- 2.31242 2.31578 2.34787 2.35131 2.38639 Alpha virt. eigenvalues -- 2.47806 2.53092 2.58013 2.59122 2.65977 Alpha virt. eigenvalues -- 2.72651 2.74322 2.74841 2.76880 2.80148 Alpha virt. eigenvalues -- 2.82754 2.92016 3.06416 3.41260 4.09230 Alpha virt. eigenvalues -- 4.11847 4.13222 4.14393 4.26856 4.33116 Alpha virt. eigenvalues -- 4.37087 4.45949 4.70236 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19330 -10.19175 -10.19005 -10.18608 -10.18574 1 1 C 1S 0.07349 0.98759 -0.07382 0.00024 0.00008 2 2S 0.00387 0.05024 -0.00366 -0.00010 -0.00006 3 2PX -0.00019 0.00007 0.00013 -0.00002 0.00000 4 2PY -0.00006 0.00007 -0.00007 0.00000 -0.00003 5 2PZ -0.00003 0.00010 -0.00013 -0.00001 0.00000 6 3S -0.00111 -0.02162 0.00334 0.00021 0.00001 7 3PX 0.00127 -0.00112 -0.00251 0.00029 -0.00006 8 3PY -0.00012 -0.00094 0.00062 -0.00011 0.00031 9 3PZ -0.00073 -0.00136 0.00056 0.00013 -0.00008 10 4XX -0.00110 -0.00895 0.00043 0.00001 -0.00002 11 4YY -0.00077 -0.00880 0.00062 -0.00004 -0.00001 12 4ZZ -0.00067 -0.00883 0.00042 -0.00005 -0.00002 13 4XY -0.00011 -0.00000 0.00006 -0.00000 0.00003 14 4XZ -0.00003 0.00003 0.00017 0.00001 -0.00000 15 4YZ -0.00008 -0.00008 -0.00015 -0.00000 0.00001 16 2 C 1S 0.98940 -0.07349 0.00347 -0.00592 -0.00094 17 2S 0.04949 -0.00385 0.00000 -0.00030 -0.00002 18 2PX -0.00001 0.00018 0.00015 -0.00008 -0.00002 19 2PY 0.00004 0.00011 -0.00003 0.00001 -0.00004 20 2PZ 0.00004 0.00004 0.00000 -0.00002 0.00000 21 3S -0.01877 0.00612 -0.00035 -0.00243 -0.00203 22 3PX -0.00286 -0.00305 -0.00193 -0.00112 -0.00082 23 3PY -0.00136 -0.00197 -0.00096 -0.00014 -0.00078 24 3PZ -0.00040 -0.00021 -0.00025 -0.00017 -0.00009 25 4XX -0.00908 0.00039 -0.00001 0.00005 0.00002 26 4YY -0.00897 0.00051 -0.00016 0.00005 0.00005 27 4ZZ -0.00930 0.00056 -0.00011 0.00005 0.00002 28 4XY -0.00008 -0.00012 0.00006 -0.00001 0.00001 29 4XZ 0.00003 -0.00006 -0.00005 0.00000 -0.00000 30 4YZ -0.00005 -0.00004 0.00004 0.00000 -0.00000 31 3 C 1S 0.02955 -0.00299 0.00015 0.15187 -0.04732 32 2S 0.00091 -0.00018 -0.00007 0.00698 -0.00241 33 2PX 0.00027 0.00008 -0.00005 -0.00031 0.00006 34 2PY -0.00027 0.00006 0.00001 -0.00013 -0.00002 35 2PZ 0.00003 -0.00001 0.00003 -0.00004 0.00001 36 3S 0.00692 -0.00122 0.00103 0.00522 0.00094 37 3PX -0.00111 0.00001 0.00042 0.00191 0.00014 38 3PY 0.00326 -0.00049 0.00089 0.00255 0.00068 39 3PZ -0.00027 0.00005 -0.00012 0.00015 -0.00001 40 4XX -0.00069 -0.00004 0.00000 -0.00179 0.00055 41 4YY -0.00059 0.00012 0.00004 -0.00162 0.00049 42 4ZZ -0.00049 -0.00004 -0.00003 -0.00167 0.00043 43 4XY 0.00013 -0.00003 -0.00002 -0.00002 0.00002 44 4XZ -0.00005 0.00000 0.00001 -0.00002 0.00002 45 4YZ 0.00003 -0.00002 -0.00001 -0.00001 -0.00000 46 4 C 1S 0.00107 -0.00024 -0.00004 0.93480 -0.21731 47 2S 0.00010 -0.00018 -0.00001 0.04663 -0.01092 48 2PX 0.00003 0.00003 0.00004 -0.00011 0.00001 49 2PY 0.00001 -0.00001 0.00001 0.00005 -0.00016 50 2PZ 0.00001 0.00001 0.00000 -0.00002 0.00001 51 3S -0.00293 0.00159 -0.00037 -0.01544 0.00200 52 3PX 0.00115 -0.00083 0.00033 0.00258 0.00057 53 3PY -0.00147 0.00080 0.00010 -0.00219 0.00019 54 3PZ 0.00022 -0.00019 0.00008 0.00053 0.00008 55 4XX 0.00008 0.00002 -0.00001 -0.00881 0.00201 56 4YY 0.00001 -0.00001 0.00001 -0.00878 0.00202 57 4ZZ 0.00001 -0.00007 -0.00001 -0.00903 0.00207 58 4XY 0.00000 0.00001 -0.00000 0.00004 -0.00005 59 4XZ 0.00002 0.00002 -0.00001 0.00004 -0.00001 60 4YZ 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 61 5 C 1S -0.00039 0.00004 -0.00002 0.24659 0.21797 62 2S -0.00024 0.00004 -0.00000 0.01166 0.01046 63 2PX 0.00002 0.00002 0.00001 0.00013 0.00020 64 2PY 0.00001 0.00000 -0.00002 0.00025 -0.00025 65 2PZ 0.00000 0.00001 0.00000 0.00001 0.00005 66 3S 0.00332 -0.00116 0.00017 0.00432 0.00208 67 3PX -0.00178 0.00077 -0.00001 -0.00251 -0.00235 68 3PY -0.00056 0.00057 0.00038 -0.00208 0.00113 69 3PZ -0.00025 0.00007 0.00003 -0.00028 -0.00043 70 4XX -0.00001 -0.00001 -0.00000 -0.00255 -0.00226 71 4YY 0.00001 -0.00000 0.00000 -0.00275 -0.00227 72 4ZZ -0.00008 -0.00001 -0.00001 -0.00259 -0.00225 73 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00011 74 4XZ 0.00001 0.00000 -0.00001 0.00001 -0.00001 75 4YZ -0.00001 -0.00000 0.00001 0.00001 0.00002 76 6 C 1S 0.00085 -0.00025 -0.00013 0.16563 0.93936 77 2S 0.00011 -0.00022 -0.00012 0.00820 0.04690 78 2PX 0.00004 0.00001 -0.00003 -0.00009 -0.00005 79 2PY 0.00001 0.00002 0.00000 0.00007 -0.00015 80 2PZ 0.00000 -0.00001 0.00003 -0.00002 -0.00000 81 3S -0.00309 0.00226 0.00096 -0.00440 -0.01508 82 3PX 0.00013 -0.00112 -0.00090 0.00081 0.00084 83 3PY 0.00201 -0.00097 -0.00008 0.00153 0.00299 84 3PZ -0.00006 -0.00006 -0.00033 0.00004 -0.00003 85 4XX 0.00005 0.00003 0.00006 -0.00159 -0.00878 86 4YY 0.00003 -0.00002 -0.00001 -0.00155 -0.00887 87 4ZZ 0.00002 -0.00009 -0.00004 -0.00162 -0.00905 88 4XY 0.00003 0.00003 0.00003 -0.00001 -0.00001 89 4XZ -0.00000 0.00001 0.00004 0.00001 0.00005 90 4YZ 0.00000 -0.00000 0.00002 -0.00001 -0.00001 91 7 C 1S 0.02371 -0.00217 -0.00012 0.01110 0.07796 92 2S 0.00059 -0.00015 -0.00002 0.00028 0.00334 93 2PX 0.00003 0.00011 0.00013 -0.00009 -0.00033 94 2PY 0.00034 0.00000 0.00005 0.00002 -0.00008 95 2PZ 0.00001 0.00005 -0.00009 -0.00002 -0.00004 96 3S 0.00759 -0.00099 -0.00007 0.00290 0.00583 97 3PX 0.00097 -0.00129 -0.00080 0.00159 0.00280 98 3PY -0.00357 -0.00081 -0.00141 -0.00080 -0.00090 99 3PZ 0.00027 -0.00030 0.00029 0.00029 0.00048 100 4XX -0.00045 -0.00001 -0.00015 -0.00014 -0.00107 101 4YY -0.00065 0.00018 0.00008 -0.00014 -0.00098 102 4ZZ -0.00042 -0.00003 -0.00006 -0.00021 -0.00093 103 4XY -0.00008 -0.00005 -0.00007 -0.00000 -0.00010 104 4XZ -0.00000 0.00001 -0.00003 0.00001 -0.00002 105 4YZ -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 106 8 H 1S -0.00002 -0.00010 -0.00015 0.00004 -0.00003 107 2S 0.00052 0.00007 0.00065 0.00047 0.00061 108 9 H 1S -0.00008 0.00000 -0.00002 -0.00012 -0.00043 109 2S -0.00039 0.00034 0.00006 0.00002 0.00113 110 10 H 1S 0.00004 -0.00005 -0.00002 -0.00008 -0.00008 111 2S 0.00046 -0.00020 -0.00004 0.00108 0.00080 112 11 H 1S -0.00007 0.00003 -0.00001 -0.00044 0.00006 113 2S -0.00035 0.00039 -0.00001 0.00108 -0.00043 114 12 H 1S -0.00003 -0.00002 0.00005 -0.00004 0.00006 115 2S 0.00052 -0.00027 0.00034 0.00083 0.00017 116 13 C 1S 0.00192 0.07368 0.98937 0.00007 0.00012 117 2S -0.00013 0.00353 0.04928 -0.00001 -0.00003 118 2PX -0.00016 -0.00002 0.00016 -0.00000 -0.00002 119 2PY 0.00005 0.00009 0.00002 -0.00001 -0.00001 120 2PZ 0.00000 0.00011 -0.00019 0.00002 0.00001 121 3S 0.00078 0.00290 -0.01573 0.00017 0.00012 122 3PX 0.00198 0.00238 0.00014 -0.00017 0.00003 123 3PY -0.00105 -0.00155 -0.00033 0.00012 0.00001 124 3PZ -0.00037 -0.00155 0.00211 -0.00019 0.00004 125 4XX -0.00008 -0.00087 -0.00905 -0.00001 -0.00002 126 4YY -0.00016 -0.00084 -0.00927 -0.00001 -0.00001 127 4ZZ -0.00004 -0.00083 -0.00921 -0.00001 -0.00003 128 4XY 0.00005 0.00005 -0.00028 -0.00000 0.00000 129 4XZ -0.00007 0.00014 0.00007 0.00000 -0.00000 130 4YZ 0.00006 -0.00015 -0.00007 0.00000 0.00000 131 14 C 1S 0.00003 0.00218 0.03722 0.00001 0.00002 132 2S -0.00006 -0.00012 0.00127 0.00001 0.00002 133 2PX 0.00008 -0.00011 -0.00031 -0.00001 0.00001 134 2PY -0.00001 0.00005 0.00022 0.00001 -0.00000 135 2PZ -0.00001 0.00004 -0.00009 0.00000 -0.00001 136 3S 0.00142 0.00139 0.00504 -0.00025 -0.00006 137 3PX 0.00031 0.00057 0.00204 -0.00008 -0.00006 138 3PY -0.00040 -0.00031 -0.00129 0.00004 0.00002 139 3PZ 0.00066 0.00047 -0.00019 -0.00002 0.00003 140 4XX 0.00002 -0.00007 -0.00058 -0.00000 0.00000 141 4YY 0.00001 -0.00013 -0.00055 0.00000 0.00001 142 4ZZ 0.00000 -0.00001 -0.00059 0.00000 0.00000 143 4XY -0.00005 -0.00005 0.00009 0.00000 -0.00000 144 4XZ 0.00002 0.00003 -0.00007 0.00000 0.00000 145 4YZ -0.00001 -0.00004 0.00005 -0.00000 0.00000 146 15 H 1S 0.00003 -0.00003 -0.00017 0.00000 0.00001 147 2S 0.00019 0.00002 -0.00031 0.00001 0.00001 148 16 H 1S -0.00008 -0.00006 -0.00004 0.00001 -0.00000 149 2S -0.00013 0.00013 0.00035 0.00001 -0.00003 150 17 H 1S -0.00019 -0.00015 -0.00033 0.00002 -0.00001 151 2S 0.00006 0.00033 0.00172 0.00009 -0.00005 152 18 H 1S -0.00017 0.00012 -0.00005 -0.00000 -0.00004 153 2S 0.00045 0.00267 -0.00055 0.00005 -0.00006 154 19 H 1S 0.00004 0.00014 -0.00015 -0.00005 0.00002 155 2S 0.00005 0.00296 0.00010 -0.00000 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.18472 -10.18436 -10.18238 -10.17845 -0.85110 1 1 C 1S -0.00019 0.00072 0.00038 0.00055 -0.05413 2 2S 0.00001 -0.00010 -0.00004 -0.00009 0.09949 3 2PX 0.00004 0.00004 0.00005 0.00003 0.02626 4 2PY 0.00002 0.00004 -0.00001 -0.00004 0.01336 5 2PZ 0.00001 0.00000 0.00000 0.00001 0.00957 6 3S 0.00095 0.00173 0.00093 -0.00023 0.08897 7 3PX 0.00027 0.00055 0.00070 -0.00034 0.00689 8 3PY 0.00003 0.00034 -0.00011 0.00028 0.00409 9 3PZ 0.00006 0.00015 0.00007 -0.00001 0.00359 10 4XX 0.00001 0.00004 0.00009 -0.00001 0.00344 11 4YY 0.00001 0.00002 0.00005 -0.00003 -0.00112 12 4ZZ 0.00002 -0.00004 -0.00001 0.00002 -0.00181 13 4XY -0.00001 0.00003 0.00001 -0.00005 0.00151 14 4XZ -0.00000 0.00001 0.00003 -0.00003 0.00080 15 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00051 16 2 C 1S 0.00593 -0.02903 -0.02419 0.00000 -0.10754 17 2S 0.00011 -0.00212 -0.00183 0.00004 0.20732 18 2PX -0.00000 -0.00033 -0.00018 -0.00000 0.03741 19 2PY -0.00004 0.00019 -0.00036 0.00004 0.01252 20 2PZ 0.00000 -0.00007 -0.00000 -0.00001 0.00581 21 3S 0.00408 0.01051 0.00969 -0.00062 0.11823 22 3PX 0.00279 0.00616 0.00436 -0.00047 0.00670 23 3PY 0.00127 -0.00015 0.00359 -0.00119 0.00522 24 3PZ 0.00038 0.00100 0.00049 0.00002 0.00108 25 4XX -0.00003 -0.00004 -0.00001 0.00001 0.00227 26 4YY 0.00001 -0.00011 -0.00022 -0.00004 0.00209 27 4ZZ -0.00012 0.00005 0.00003 0.00002 -0.01129 28 4XY -0.00003 0.00011 -0.00001 -0.00003 0.00025 29 4XZ 0.00002 -0.00002 -0.00000 0.00000 0.00248 30 4YZ -0.00001 0.00003 0.00001 -0.00001 -0.00077 31 3 C 1S -0.14828 0.96825 0.00308 0.00003 -0.09270 32 2S -0.00714 0.04877 0.00028 0.00001 0.17622 33 2PX 0.00002 0.00012 0.00002 0.00001 0.00111 34 2PY -0.00001 0.00024 -0.00002 -0.00000 0.05670 35 2PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00306 36 3S -0.00382 -0.02215 -0.00477 -0.00002 0.11527 37 3PX -0.00102 -0.00132 -0.00086 0.00046 -0.00257 38 3PY -0.00294 -0.00621 -0.00286 0.00018 0.00850 39 3PZ 0.00000 0.00015 0.00005 0.00006 -0.00100 40 4XX 0.00150 -0.00881 0.00003 -0.00002 0.00312 41 4YY 0.00147 -0.00902 0.00005 0.00000 0.00291 42 4ZZ 0.00152 -0.00920 0.00001 0.00000 -0.01018 43 4XY 0.00005 -0.00001 -0.00003 0.00001 -0.00078 44 4XZ -0.00001 0.00008 0.00001 -0.00000 0.00253 45 4YZ 0.00001 -0.00001 -0.00000 -0.00000 -0.00102 46 4 C 1S -0.17481 -0.18454 -0.00002 -0.00001 -0.08363 47 2S -0.00931 -0.00998 -0.00028 0.00001 0.15990 48 2PX -0.00004 0.00036 0.00002 -0.00000 -0.04225 49 2PY -0.00034 -0.00003 -0.00002 -0.00001 0.03452 50 2PZ 0.00001 0.00006 0.00000 0.00000 -0.00853 51 3S 0.01173 0.01377 0.00469 -0.00041 0.09838 52 3PX -0.00247 -0.00500 -0.00202 0.00025 -0.00417 53 3PY 0.00444 0.00304 0.00181 0.00001 0.00128 54 3PZ -0.00064 -0.00096 -0.00043 0.00003 -0.00066 55 4XX 0.00144 0.00129 -0.00001 0.00000 0.00277 56 4YY 0.00125 0.00139 -0.00001 0.00000 0.00239 57 4ZZ 0.00149 0.00152 -0.00010 0.00000 -0.00917 58 4XY -0.00009 -0.00015 0.00001 -0.00000 0.00020 59 4XZ -0.00001 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0.33016 150 17 H 1S 0.53186 151 2S 0.33581 152 18 H 1S 0.52754 153 2S 0.31716 154 19 H 1S 0.52865 155 2S 0.32047 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.172378 0.341927 -0.045909 0.006584 0.000372 0.005972 2 C 0.341927 4.670276 0.550853 -0.020811 -0.034701 -0.018083 3 C -0.045909 0.550853 4.973649 0.520146 -0.035884 -0.045816 4 C 0.006584 -0.020811 0.520146 4.869209 0.553147 -0.026696 5 C 0.000372 -0.034701 -0.035884 0.553147 4.855172 0.547016 6 C 0.005972 -0.018083 -0.045816 -0.026696 0.547016 4.867386 7 C -0.068566 0.536529 -0.044907 -0.046403 -0.035130 0.525468 8 H -0.009769 -0.046167 0.006265 0.000360 0.004704 -0.045108 9 H -0.000181 0.003525 0.000880 0.004607 -0.043332 0.356906 10 H 0.000008 0.000740 0.004654 -0.043250 0.358483 -0.043116 11 H -0.000172 0.003804 -0.039752 0.356231 -0.043505 0.004611 12 H -0.011033 -0.043190 0.351634 -0.047193 0.004834 0.000349 13 C 0.386824 -0.046110 0.000207 -0.000154 0.000014 0.000287 14 C -0.030057 -0.002969 -0.000097 0.000003 -0.000000 0.000028 15 H -0.012132 0.000189 -0.000004 -0.000000 0.000000 -0.000001 16 H 0.004642 -0.000026 0.000003 -0.000000 0.000000 -0.000000 17 H -0.057482 0.001286 0.000923 -0.000028 -0.000006 -0.000054 18 H 0.354364 -0.025712 0.001357 -0.000233 0.000034 -0.000084 19 H 0.353647 -0.038844 -0.006421 0.000189 -0.000000 -0.000157 7 8 9 10 11 12 1 C -0.068566 -0.009769 -0.000181 0.000008 -0.000172 -0.011033 2 C 0.536529 -0.046167 0.003525 0.000740 0.003804 -0.043190 3 C -0.044907 0.006265 0.000880 0.004654 -0.039752 0.351634 4 C -0.046403 0.000360 0.004607 -0.043250 0.356231 -0.047193 5 C -0.035130 0.004704 -0.043332 0.358483 -0.043505 0.004834 6 C 0.525468 -0.045108 0.356906 -0.043116 0.004611 0.000349 7 C 4.980156 0.353260 -0.040315 0.004623 0.000809 0.006685 8 H 0.353260 0.599089 -0.005341 -0.000177 0.000018 -0.000172 9 H -0.040315 -0.005341 0.600921 -0.005529 -0.000191 0.000018 10 H 0.004623 -0.000177 -0.005529 0.602217 -0.005617 -0.000182 11 H 0.000809 0.000018 -0.000191 -0.005617 0.602000 -0.005696 12 H 0.006685 -0.000172 0.000018 -0.000182 -0.005696 0.613853 13 C -0.001647 0.007053 -0.000002 0.000000 0.000001 0.000177 14 C 0.000986 0.002846 0.000000 0.000000 -0.000000 -0.000003 15 H -0.000018 0.000109 -0.000000 0.000000 -0.000000 0.000000 16 H -0.000066 0.000042 0.000000 -0.000000 0.000000 0.000000 17 H -0.000161 0.000201 0.000000 -0.000000 0.000000 0.000021 18 H -0.005101 0.001382 0.000000 -0.000000 0.000003 0.000180 19 H 0.005931 0.000201 0.000003 -0.000000 -0.000010 0.008221 13 14 15 16 17 18 1 C 0.386824 -0.030057 -0.012132 0.004642 -0.057482 0.354364 2 C -0.046110 -0.002969 0.000189 -0.000026 0.001286 -0.025712 3 C 0.000207 -0.000097 -0.000004 0.000003 0.000923 0.001357 4 C -0.000154 0.000003 -0.000000 -0.000000 -0.000028 -0.000233 5 C 0.000014 -0.000000 0.000000 0.000000 -0.000006 0.000034 6 C 0.000287 0.000028 -0.000001 -0.000000 -0.000054 -0.000084 7 C -0.001647 0.000986 -0.000018 -0.000066 -0.000161 -0.005101 8 H 0.007053 0.002846 0.000109 0.000042 0.000201 0.001382 9 H -0.000002 0.000000 -0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 H 0.000001 -0.000000 -0.000000 0.000000 0.000000 0.000003 12 H 0.000177 -0.000003 0.000000 0.000000 0.000021 0.000180 13 C 4.776421 0.672176 -0.036374 -0.023325 0.367780 -0.040220 14 C 0.672176 5.023481 0.369127 0.364192 -0.047058 -0.007029 15 H -0.036374 0.369127 0.572888 -0.043140 0.005981 0.007435 16 H -0.023325 0.364192 -0.043140 0.564726 -0.007631 0.000073 17 H 0.367780 -0.047058 0.005981 -0.007631 0.600283 0.005506 18 H -0.040220 -0.007029 0.007435 0.000073 0.005506 0.586458 19 H -0.032950 0.000871 0.000169 -0.000212 -0.001890 -0.033710 19 1 C 0.353647 2 C -0.038844 3 C -0.006421 4 C 0.000189 5 C -0.000000 6 C -0.000157 7 C 0.005931 8 H 0.000201 9 H 0.000003 10 H -0.000000 11 H -0.000010 12 H 0.008221 13 C -0.032950 14 C 0.000871 15 H 0.000169 16 H -0.000212 17 H -0.001890 18 H -0.033710 19 H 0.594090 Mulliken charges: 1 1 C -0.391416 2 C 0.167484 3 C -0.191780 4 C -0.125708 5 C -0.131219 6 C -0.128909 7 C -0.172133 8 H 0.131204 9 H 0.128032 10 H 0.127147 11 H 0.127466 12 H 0.121496 13 C -0.030156 14 C -0.346496 15 H 0.135770 16 H 0.140723 17 H 0.132328 18 H 0.155296 19 H 0.150873 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085247 2 C 0.167484 3 C -0.070284 4 C 0.001758 5 C -0.004072 6 C -0.000877 7 C -0.040929 13 C 0.102171 14 C -0.070004 Electronic spatial extent (au): = 1410.6895 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0095 Y= -0.1334 Z= -0.0141 Tot= 0.1345 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.6765 YY= -50.4026 ZZ= -55.1000 XY= -0.6906 XZ= 1.0565 YZ= -0.4680 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3832 YY= 1.6571 ZZ= -3.0403 XY= -0.6906 XZ= 1.0565 YZ= -0.4680 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.8301 YYY= -0.8541 ZZZ= 0.3779 XYY= 5.7775 XXY= 6.9391 XXZ= 3.1253 XZZ= -8.8029 YZZ= -0.1237 YYZ= -0.1490 XYZ= -0.6403 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1423.9209 YYYY= -343.7701 ZZZZ= -102.7956 XXXY= -31.3647 XXXZ= 9.1685 YYYX= 5.2718 YYYZ= -2.3712 ZZZX= -1.2718 ZZZY= 0.0740 XXYY= -297.4461 XXZZ= -262.5846 YYZZ= -83.5548 XXYZ= 1.3342 YYXZ= 1.7761 ZZXY= -2.3452 N-N= 3.919981747564D+02 E-N=-1.591181411050D+03 KE= 3.454747682023D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.193304 15.881245 2 O -10.191751 15.884509 3 O -10.190050 15.881363 4 O -10.186077 15.876074 5 O -10.185744 15.877732 6 O -10.184722 15.884412 7 O -10.184358 15.883063 8 O -10.182381 15.881475 9 O -10.178451 15.879679 10 O -0.851102 1.472729 11 O -0.795025 1.471223 12 O -0.743143 1.597118 13 O -0.737911 1.601305 14 O -0.675355 1.522377 15 O -0.599990 1.430564 16 O -0.583789 1.471839 17 O -0.553296 1.237030 18 O -0.507533 0.993420 19 O -0.469405 1.113817 20 O -0.453929 1.304342 21 O -0.437122 1.327356 22 O -0.428201 1.117278 23 O -0.414661 1.221246 24 O -0.404251 1.276741 25 O -0.375126 1.258941 26 O -0.361039 1.048357 27 O -0.342352 1.087389 28 O -0.338313 1.424579 29 O -0.331509 1.433137 30 O -0.258920 1.108238 31 O -0.244899 1.119784 32 O -0.236313 1.169024 33 V 0.000630 1.333278 34 V 0.002253 1.340101 35 V 0.027854 1.365789 36 V 0.098304 0.942379 37 V 0.119008 0.990052 38 V 0.127443 0.968816 39 V 0.136836 0.956471 40 V 0.155081 1.040820 41 V 0.158639 1.365280 42 V 0.169095 1.199669 43 V 0.181003 1.221575 44 V 0.190454 1.211602 45 V 0.195952 1.175434 46 V 0.205217 1.259214 47 V 0.250493 1.854837 48 V 0.289607 1.494058 49 V 0.310572 1.492307 50 V 0.324508 1.540672 51 V 0.328064 1.521973 52 V 0.352466 1.604102 53 V 0.371127 1.279516 54 V 0.466059 1.636280 55 V 0.501940 1.775374 56 V 0.520062 2.177061 57 V 0.533286 1.905579 58 V 0.535551 1.860836 59 V 0.549056 2.360191 60 V 0.564815 1.988690 61 V 0.586674 2.033523 62 V 0.594529 1.990111 63 V 0.600311 2.175215 64 V 0.603924 2.241007 65 V 0.613452 1.994264 66 V 0.619808 2.225829 67 V 0.624417 2.164426 68 V 0.633524 2.090118 69 V 0.639725 2.085644 70 V 0.671137 2.165804 71 V 0.682578 2.186548 72 V 0.698621 2.274655 73 V 0.720971 2.507036 74 V 0.763340 2.259650 75 V 0.775882 2.306830 76 V 0.826246 2.767833 77 V 0.841452 2.966185 78 V 0.845708 2.751524 79 V 0.851501 2.667211 80 V 0.863907 2.584543 81 V 0.873604 2.554960 82 V 0.892176 2.644661 83 V 0.918384 2.633538 84 V 0.921001 2.555180 85 V 0.939945 2.654492 86 V 0.951149 2.648184 87 V 0.959128 2.497261 88 V 0.978524 2.550749 89 V 1.018193 2.585238 90 V 1.085757 2.125014 91 V 1.108631 2.206944 92 V 1.142497 2.238705 93 V 1.157760 2.346985 94 V 1.181569 2.338709 95 V 1.221334 2.391336 96 V 1.246116 2.420053 97 V 1.293370 2.435210 98 V 1.300379 2.481485 99 V 1.377764 2.515882 100 V 1.426031 2.539684 101 V 1.434543 2.564121 102 V 1.452524 2.534274 103 V 1.457194 2.590620 104 V 1.494830 2.671084 105 V 1.501237 2.676488 106 V 1.519618 2.691835 107 V 1.565760 2.769974 108 V 1.642963 2.761092 109 V 1.763758 3.033078 110 V 1.802358 3.048255 111 V 1.819295 3.194581 112 V 1.834036 3.179152 113 V 1.863322 3.146033 114 V 1.893485 3.239630 115 V 1.906243 3.145679 116 V 1.928230 3.340364 117 V 1.976680 3.367114 118 V 1.987368 3.367682 119 V 2.048889 3.339302 120 V 2.053167 3.581752 121 V 2.076466 3.535528 122 V 2.138810 3.560458 123 V 2.145724 3.358734 124 V 2.149550 3.502305 125 V 2.189227 3.504409 126 V 2.208158 3.602373 127 V 2.238329 3.499159 128 V 2.312420 3.570782 129 V 2.315781 3.568666 130 V 2.347868 3.630141 131 V 2.351306 3.757255 132 V 2.386393 3.861805 133 V 2.478057 3.849922 134 V 2.530916 3.920945 135 V 2.580130 4.167878 136 V 2.591218 4.060253 137 V 2.659772 3.938460 138 V 2.726509 4.344919 139 V 2.743216 4.545991 140 V 2.748408 4.560340 141 V 2.768796 4.665048 142 V 2.801482 4.627765 143 V 2.827536 4.479491 144 V 2.920163 4.526994 145 V 3.064156 4.957181 146 V 3.412605 5.248840 147 V 4.092298 10.192064 148 V 4.118466 10.191871 149 V 4.132219 10.176168 150 V 4.143927 10.178891 151 V 4.268556 10.273550 152 V 4.331162 10.129020 153 V 4.370868 10.161885 154 V 4.459490 10.180282 155 V 4.702357 10.414075 Total kinetic energy from orbitals= 3.454747682023D+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 terminal 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) 1.99922 -10.05179 2 C 1 S Val( 2S) 1.02968 -0.22602 3 C 1 S Ryd( 3S) 0.00062 1.40151 4 C 1 S Ryd( 4S) 0.00002 4.31265 5 C 1 px Val( 2p) 1.05431 -0.06752 6 C 1 px Ryd( 3p) 0.00257 0.64451 7 C 1 py Val( 2p) 1.20680 -0.08647 8 C 1 py Ryd( 3p) 0.00416 0.79901 9 C 1 pz Val( 2p) 1.19046 -0.08396 10 C 1 pz Ryd( 3p) 0.00245 0.73564 11 C 1 dxy Ryd( 3d) 0.00045 2.13556 12 C 1 dxz Ryd( 3d) 0.00073 2.09850 13 C 1 dyz Ryd( 3d) 0.00034 1.95937 14 C 1 dx2y2 Ryd( 3d) 0.00109 2.25165 15 C 1 dz2 Ryd( 3d) 0.00098 2.22868 16 C 2 S Cor( 1S) 1.99900 -10.04254 17 C 2 S Val( 2S) 0.88352 -0.13426 18 C 2 S Ryd( 3S) 0.00083 1.03981 19 C 2 S Ryd( 4S) 0.00005 4.26501 20 C 2 px Val( 2p) 1.05327 -0.03881 21 C 2 px Ryd( 3p) 0.00515 1.16663 22 C 2 py Val( 2p) 1.08721 -0.03689 23 C 2 py Ryd( 3p) 0.00457 1.02101 24 C 2 pz Val( 2p) 0.99466 -0.08778 25 C 2 pz Ryd( 3p) 0.00201 0.72026 26 C 2 dxy Ryd( 3d) 0.00076 2.45002 27 C 2 dxz Ryd( 3d) 0.00056 1.97097 28 C 2 dyz Ryd( 3d) 0.00052 1.96799 29 C 2 dx2y2 Ryd( 3d) 0.00071 2.43386 30 C 2 dz2 Ryd( 3d) 0.00037 2.28784 31 C 3 S Cor( 1S) 1.99902 -10.03375 32 C 3 S Val( 2S) 0.95170 -0.15391 33 C 3 S Ryd( 3S) 0.00055 1.26079 34 C 3 S Ryd( 4S) 0.00004 3.98366 35 C 3 px Val( 2p) 1.07066 -0.03060 36 C 3 px Ryd( 3p) 0.00353 0.76448 37 C 3 py Val( 2p) 1.18682 -0.04739 38 C 3 py Ryd( 3p) 0.00514 1.11385 39 C 3 pz Val( 2p) 1.00990 -0.09435 40 C 3 pz Ryd( 3p) 0.00064 0.63552 41 C 3 dxy Ryd( 3d) 0.00066 2.38363 42 C 3 dxz Ryd( 3d) 0.00050 1.99720 43 C 3 dyz Ryd( 3d) 0.00032 1.84439 44 C 3 dx2y2 Ryd( 3d) 0.00085 2.40198 45 C 3 dz2 Ryd( 3d) 0.00044 2.27373 46 C 4 S Cor( 1S) 1.99910 -10.03854 47 C 4 S Val( 2S) 0.96010 -0.16168 48 C 4 S Ryd( 3S) 0.00057 1.26704 49 C 4 S Ryd( 4S) 0.00003 3.95781 50 C 4 px Val( 2p) 1.12930 -0.03802 51 C 4 px Ryd( 3p) 0.00479 0.92046 52 C 4 py Val( 2p) 1.12491 -0.03761 53 C 4 py Ryd( 3p) 0.00492 0.90084 54 C 4 pz Val( 2p) 1.00140 -0.09385 55 C 4 pz Ryd( 3p) 0.00072 0.63990 56 C 4 dxy Ryd( 3d) 0.00087 2.36779 57 C 4 dxz Ryd( 3d) 0.00043 1.91430 58 C 4 dyz Ryd( 3d) 0.00046 1.90113 59 C 4 dx2y2 Ryd( 3d) 0.00061 2.38751 60 C 4 dz2 Ryd( 3d) 0.00042 2.25405 61 C 5 S Cor( 1S) 1.99909 -10.03788 62 C 5 S Val( 2S) 0.96222 -0.16263 63 C 5 S Ryd( 3S) 0.00053 1.25734 64 C 5 S Ryd( 4S) 0.00003 3.96431 65 C 5 px Val( 2p) 1.18004 -0.04622 66 C 5 px Ryd( 3p) 0.00492 1.08034 67 C 5 py Val( 2p) 1.07577 -0.02983 68 C 5 py Ryd( 3p) 0.00446 0.73658 69 C 5 pz Val( 2p) 1.00873 -0.09376 70 C 5 pz Ryd( 3p) 0.00082 0.63785 71 C 5 dxy Ryd( 3d) 0.00071 2.38033 72 C 5 dxz Ryd( 3d) 0.00036 1.86048 73 C 5 dyz Ryd( 3d) 0.00050 1.95617 74 C 5 dx2y2 Ryd( 3d) 0.00078 2.37280 75 C 5 dz2 Ryd( 3d) 0.00042 2.25196 76 C 6 S Cor( 1S) 1.99910 -10.03831 77 C 6 S Val( 2S) 0.96044 -0.16122 78 C 6 S Ryd( 3S) 0.00059 1.26922 79 C 6 S Ryd( 4S) 0.00003 3.95903 80 C 6 px Val( 2p) 1.06744 -0.02858 81 C 6 px Ryd( 3p) 0.00449 0.71785 82 C 6 py Val( 2p) 1.19010 -0.04624 83 C 6 py Ryd( 3p) 0.00528 1.11573 84 C 6 pz Val( 2p) 0.99732 -0.09301 85 C 6 pz Ryd( 3p) 0.00069 0.63155 86 C 6 dxy Ryd( 3d) 0.00065 2.38017 87 C 6 dxz Ryd( 3d) 0.00052 1.99307 88 C 6 dyz Ryd( 3d) 0.00033 1.82997 89 C 6 dx2y2 Ryd( 3d) 0.00084 2.36924 90 C 6 dz2 Ryd( 3d) 0.00044 2.25724 91 C 7 S Cor( 1S) 1.99902 -10.03173 92 C 7 S Val( 2S) 0.95208 -0.15195 93 C 7 S Ryd( 3S) 0.00061 1.20217 94 C 7 S Ryd( 4S) 0.00005 4.04719 95 C 7 px Val( 2p) 1.13695 -0.04004 96 C 7 px Ryd( 3p) 0.00406 0.99641 97 C 7 py Val( 2p) 1.12415 -0.03342 98 C 7 py Ryd( 3p) 0.00444 0.89958 99 C 7 pz Val( 2p) 1.00309 -0.09322 100 C 7 pz Ryd( 3p) 0.00061 0.65305 101 C 7 dxy Ryd( 3d) 0.00088 2.39792 102 C 7 dxz Ryd( 3d) 0.00042 1.91578 103 C 7 dyz Ryd( 3d) 0.00043 1.91840 104 C 7 dx2y2 Ryd( 3d) 0.00062 2.41008 105 C 7 dz2 Ryd( 3d) 0.00041 2.27968 106 H 8 S Val( 1S) 0.76005 0.10249 107 H 8 S Ryd( 2S) 0.00135 0.60363 108 H 9 S Val( 1S) 0.76389 0.09908 109 H 9 S Ryd( 2S) 0.00088 0.57027 110 H 10 S Val( 1S) 0.76421 0.09901 111 H 10 S Ryd( 2S) 0.00084 0.56912 112 H 11 S Val( 1S) 0.76392 0.09815 113 H 11 S Ryd( 2S) 0.00087 0.56914 114 H 12 S Val( 1S) 0.76788 0.09350 115 H 12 S Ryd( 2S) 0.00107 0.58549 116 C 13 S Cor( 1S) 1.99910 -10.04713 117 C 13 S Val( 2S) 0.97906 -0.18588 118 C 13 S Ryd( 3S) 0.00174 1.01364 119 C 13 S Ryd( 4S) 0.00004 4.21466 120 C 13 px Val( 2p) 1.04092 -0.05481 121 C 13 px Ryd( 3p) 0.00405 0.71922 122 C 13 py Val( 2p) 1.01071 -0.07798 123 C 13 py Ryd( 3p) 0.00273 0.65405 124 C 13 pz Val( 2p) 1.16375 -0.04399 125 C 13 pz Ryd( 3p) 0.00373 1.01637 126 C 13 dxy Ryd( 3d) 0.00046 2.34075 127 C 13 dxz Ryd( 3d) 0.00049 2.17321 128 C 13 dyz Ryd( 3d) 0.00026 1.98534 129 C 13 dx2y2 Ryd( 3d) 0.00081 2.03135 130 C 13 dz2 Ryd( 3d) 0.00099 2.21702 131 C 14 S Cor( 1S) 1.99909 -10.03873 132 C 14 S Val( 2S) 1.05455 -0.20814 133 C 14 S Ryd( 3S) 0.00074 1.16666 134 C 14 S Ryd( 4S) 0.00001 3.89317 135 C 14 px Val( 2p) 1.10714 -0.05723 136 C 14 px Ryd( 3p) 0.00240 0.59063 137 C 14 py Val( 2p) 1.05973 -0.08369 138 C 14 py Ryd( 3p) 0.00185 0.58595 139 C 14 pz Val( 2p) 1.20335 -0.04045 140 C 14 pz Ryd( 3p) 0.00353 0.91005 141 C 14 dxy Ryd( 3d) 0.00050 2.23060 142 C 14 dxz Ryd( 3d) 0.00061 2.12098 143 C 14 dyz Ryd( 3d) 0.00030 1.90018 144 C 14 dx2y2 Ryd( 3d) 0.00061 1.96951 145 C 14 dz2 Ryd( 3d) 0.00079 2.15515 146 H 15 S Val( 1S) 0.78910 0.08460 147 H 15 S Ryd( 2S) 0.00096 0.62198 148 H 16 S Val( 1S) 0.77939 0.09213 149 H 16 S Ryd( 2S) 0.00072 0.60660 150 H 17 S Val( 1S) 0.77296 0.09550 151 H 17 S Ryd( 2S) 0.00127 0.59756 152 H 18 S Val( 1S) 0.75027 0.08685 153 H 18 S Ryd( 2S) 0.00159 0.66590 154 H 19 S Val( 1S) 0.75135 0.08353 155 H 19 S Ryd( 2S) 0.00147 0.67096 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.49388 1.99922 4.48125 0.01340 6.49388 C 2 -0.03320 1.99900 4.01866 0.01553 6.03320 C 3 -0.23076 1.99902 4.21908 0.01266 6.23076 C 4 -0.22861 1.99910 4.21571 0.01381 6.22861 C 5 -0.23937 1.99909 4.22675 0.01353 6.23937 C 6 -0.22827 1.99910 4.21531 0.01387 6.22827 C 7 -0.22783 1.99902 4.21627 0.01254 6.22783 H 8 0.23860 0.00000 0.76005 0.00135 0.76140 H 9 0.23523 0.00000 0.76389 0.00088 0.76477 H 10 0.23495 0.00000 0.76421 0.00084 0.76505 H 11 0.23521 0.00000 0.76392 0.00087 0.76479 H 12 0.23105 0.00000 0.76788 0.00107 0.76895 C 13 -0.20886 1.99910 4.19444 0.01532 6.20886 C 14 -0.43518 1.99909 4.42477 0.01133 6.43518 H 15 0.20994 0.00000 0.78910 0.00096 0.79006 H 16 0.21989 0.00000 0.77939 0.00072 0.78011 H 17 0.22577 0.00000 0.77296 0.00127 0.77423 H 18 0.24814 0.00000 0.75027 0.00159 0.75186 H 19 0.24719 0.00000 0.75135 0.00147 0.75281 ======================================================================= * Total * -0.00000 17.99174 45.87526 0.13300 64.00000 Natural Population -------------------------------------------------------- Core 17.99174 ( 99.9541% of 18) Valence 45.87526 ( 99.7288% of 46) Natural Minimal Basis 63.86700 ( 99.7922% of 64) Natural Rydberg Basis 0.13300 ( 0.2078% of 64) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.03)2p( 3.45)3p( 0.01) C 2 [core]2S( 0.88)2p( 3.14)3p( 0.01) C 3 [core]2S( 0.95)2p( 3.27)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 5 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 7 [core]2S( 0.95)2p( 3.26)3p( 0.01) H 8 1S( 0.76) H 9 1S( 0.76) H 10 1S( 0.76) H 11 1S( 0.76) H 12 1S( 0.77) C 13 [core]2S( 0.98)2p( 3.22)3p( 0.01) C 14 [core]2S( 1.05)2p( 3.37)3p( 0.01) H 15 1S( 0.79) H 16 1S( 0.78) H 17 1S( 0.77) H 18 1S( 0.75) H 19 1S( 0.75) 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 60.60582 3.39418 9 20 0 3 3 3 0.45 2(2) 1.90 60.60582 3.39418 9 20 0 3 3 3 0.45 3(1) 1.80 60.60582 3.39418 9 20 0 3 3 3 0.45 4(2) 1.80 60.60582 3.39418 9 20 0 3 3 3 0.45 5(1) 1.70 60.60582 3.39418 9 20 0 3 3 3 0.45 6(2) 1.70 60.60582 3.39418 9 20 0 3 3 3 0.45 7(1) 1.60 62.59447 1.40553 9 23 0 0 0 3 0.43 8(2) 1.60 62.56236 1.43764 9 23 0 0 0 3 0.45 9(3) 1.60 61.93703 2.06297 9 22 0 1 1 3 0.44 10(4) 1.60 62.59447 1.40553 9 23 0 0 0 3 0.43 11(1) 1.50 62.59447 1.40553 9 23 0 0 0 3 0.43 12(2) 1.50 62.56236 1.43764 9 23 0 0 0 3 0.45 13(3) 1.50 61.93703 2.06297 9 22 0 1 1 3 0.44 14(4) 1.50 62.59447 1.40553 9 23 0 0 0 3 0.43 15(1) 1.60 62.59447 1.40553 9 23 0 0 0 3 0.43 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 17.99177 ( 99.954% of 18) Valence Lewis 44.60271 ( 96.962% of 46) ================== ============================ Total Lewis 62.59447 ( 97.804% of 64) ----------------------------------------------------- Valence non-Lewis 1.31159 ( 2.049% of 64) Rydberg non-Lewis 0.09394 ( 0.147% of 64) ================== ============================ Total non-Lewis 1.40553 ( 2.196% of 64) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97222) BD ( 1) C 1 - C 2 ( 49.81%) 0.7058* C 1 s( 27.31%)p 2.66( 72.64%)d 0.00( 0.04%) 0.0002 0.5225 -0.0092 0.0005 0.7988 0.0066 0.2674 -0.0020 0.1289 -0.0102 0.0107 0.0065 0.0024 0.0141 -0.0092 ( 50.19%) 0.7085* C 2 s( 31.19%)p 2.21( 68.78%)d 0.00( 0.03%) 0.0000 0.5584 0.0067 -0.0017 -0.7817 0.0193 -0.2507 -0.0034 -0.1158 -0.0041 0.0087 0.0041 0.0009 0.0118 -0.0100 2. (1.97796) BD ( 1) C 1 - C 13 ( 51.00%) 0.7142* C 1 s( 27.27%)p 2.67( 72.69%)d 0.00( 0.04%) 0.0002 0.5221 -0.0109 0.0002 -0.5523 -0.0130 0.3754 -0.0100 0.5296 0.0108 -0.0103 -0.0142 0.0103 0.0030 0.0020 ( 49.00%) 0.7000* C 13 s( 32.54%)p 2.07( 67.42%)d 0.00( 0.04%) 0.0001 0.5704 0.0048 0.0012 0.5345 0.0005 -0.3548 -0.0116 -0.5123 0.0052 -0.0105 -0.0133 0.0081 0.0050 0.0034 3. (1.97304) BD ( 1) C 1 - H 18 ( 62.44%) 0.7902* C 1 s( 22.83%)p 3.38( 77.11%)d 0.00( 0.06%) 0.0002 -0.4777 -0.0086 0.0001 0.2332 -0.0037 -0.1643 0.0196 0.8303 -0.0016 0.0025 -0.0105 0.0082 -0.0005 -0.0205 ( 37.56%) 0.6129* H 18 s(100.00%) -1.0000 -0.0027 4. (1.97215) BD ( 1) C 1 - H 19 ( 62.33%) 0.7895* C 1 s( 22.60%)p 3.42( 77.34%)d 0.00( 0.06%) 0.0002 -0.4753 -0.0080 0.0003 0.0370 0.0136 0.8713 -0.0073 -0.1110 0.0165 -0.0015 0.0003 0.0068 0.0210 0.0115 ( 37.67%) 0.6137* H 19 s(100.00%) -1.0000 -0.0023 5. (1.97614) BD ( 1) C 2 - C 3 ( 50.71%) 0.7121* C 2 s( 34.65%)p 1.88( 65.31%)d 0.00( 0.04%) -0.0001 0.5886 -0.0049 0.0009 0.5786 -0.0046 -0.5502 -0.0192 0.1234 0.0021 -0.0155 0.0042 -0.0032 0.0022 -0.0097 ( 49.29%) 0.7020* C 3 s( 35.46%)p 1.82( 64.50%)d 0.00( 0.04%) -0.0000 0.5955 -0.0051 0.0022 -0.6010 -0.0214 0.5175 -0.0104 -0.1241 -0.0032 -0.0160 0.0041 -0.0037 0.0005 -0.0107 6. (1.65908) BD ( 2) C 2 - C 3 ( 49.38%) 0.7027* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 0.0014 0.0040 0.0002 -0.1616 0.0041 0.0524 -0.0003 0.9852 -0.0062 0.0019 0.0183 -0.0047 -0.0022 0.0057 ( 50.62%) 0.7115* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0007 0.0004 0.0001 -0.1557 0.0007 0.0547 -0.0009 0.9861 -0.0075 -0.0032 -0.0055 0.0180 -0.0004 -0.0033 7. (1.97501) BD ( 1) C 2 - C 7 ( 50.72%) 0.7122* C 2 s( 34.13%)p 1.93( 65.83%)d 0.00( 0.04%) -0.0002 0.5842 -0.0037 0.0009 0.1647 -0.0109 0.7941 0.0128 -0.0160 -0.0048 0.0078 0.0003 -0.0005 -0.0141 -0.0108 ( 49.28%) 0.7020* C 7 s( 35.09%)p 1.85( 64.87%)d 0.00( 0.04%) -0.0000 0.5924 -0.0046 0.0024 -0.1987 -0.0213 -0.7801 -0.0036 0.0121 -0.0039 0.0061 0.0004 -0.0010 -0.0153 -0.0115 8. (1.97955) BD ( 1) C 3 - C 4 ( 50.21%) 0.7086* C 3 s( 35.39%)p 1.82( 64.57%)d 0.00( 0.04%) -0.0001 0.5948 -0.0103 -0.0002 0.7624 0.0243 0.2271 -0.0265 0.1073 0.0054 0.0110 0.0041 0.0013 0.0118 -0.0104 ( 49.79%) 0.7056* C 4 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) -0.0000 0.5933 -0.0078 0.0008 -0.7529 -0.0056 -0.2620 -0.0357 -0.1032 0.0012 0.0078 0.0048 0.0009 0.0142 -0.0109 9. (1.98234) BD ( 1) C 3 - H 12 ( 61.68%) 0.7854* C 3 s( 29.10%)p 2.43( 70.84%)d 0.00( 0.05%) 0.0004 -0.5393 -0.0123 0.0016 0.1780 -0.0096 0.8223 -0.0115 -0.0171 -0.0008 -0.0083 -0.0001 0.0009 0.0179 0.0122 ( 38.32%) 0.6190* H 12 s(100.00%) -1.0000 -0.0019 10. (1.98070) BD ( 1) C 4 - C 5 ( 50.05%) 0.7075* C 4 s( 35.28%)p 1.83( 64.68%)d 0.00( 0.04%) 0.0000 -0.5939 0.0079 -0.0006 -0.1983 -0.0349 -0.7784 -0.0095 0.0137 -0.0050 -0.0054 -0.0003 0.0011 0.0154 0.0111 ( 49.95%) 0.7067* C 5 s( 35.18%)p 1.84( 64.78%)d 0.00( 0.04%) 0.0000 -0.5930 0.0079 -0.0006 0.1543 -0.0273 0.7889 0.0234 -0.0194 -0.0056 -0.0088 -0.0004 0.0005 0.0139 0.0112 11. (1.67026) BD ( 2) C 4 - C 5 ( 49.69%) 0.7049* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0001 0.0000 0.0001 -0.1551 0.0020 0.0569 -0.0008 0.9860 -0.0130 -0.0033 -0.0053 0.0186 -0.0001 -0.0034 ( 50.31%) 0.7093* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0002 -0.0000 -0.0000 -0.1554 0.0022 0.0548 -0.0008 0.9860 -0.0136 0.0015 -0.0131 -0.0144 0.0029 -0.0022 12. (1.98289) BD ( 1) C 4 - H 11 ( 61.85%) 0.7865* C 4 s( 29.47%)p 2.39( 70.47%)d 0.00( 0.05%) -0.0003 0.5427 0.0126 -0.0012 0.6065 -0.0106 -0.5659 0.0107 0.1281 -0.0023 -0.0191 0.0046 -0.0042 0.0012 -0.0114 ( 38.15%) 0.6176* H 11 s(100.00%) 1.0000 0.0014 13. (1.98085) BD ( 1) C 5 - C 6 ( 49.97%) 0.7069* C 5 s( 35.12%)p 1.85( 64.85%)d 0.00( 0.04%) -0.0001 0.5925 -0.0076 0.0007 -0.5711 0.0093 0.5535 0.0351 -0.1209 -0.0004 -0.0157 0.0044 -0.0033 0.0033 -0.0106 ( 50.03%) 0.7073* C 6 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0000 0.5931 -0.0078 0.0006 0.6012 0.0337 -0.5198 0.0129 0.1216 0.0046 -0.0160 0.0038 -0.0035 -0.0003 -0.0105 14. (1.98314) BD ( 1) C 5 - H 10 ( 61.85%) 0.7864* C 5 s( 29.67%)p 2.37( 70.27%)d 0.00( 0.05%) -0.0003 0.5446 0.0124 -0.0011 0.7901 -0.0139 0.2571 -0.0045 0.1101 -0.0020 0.0113 0.0051 0.0015 0.0155 -0.0116 ( 38.15%) 0.6177* H 10 s(100.00%) 1.0000 0.0014 15. (1.97971) BD ( 1) C 6 - C 7 ( 49.83%) 0.7059* C 6 s( 35.32%)p 1.83( 64.64%)d 0.00( 0.04%) -0.0000 0.5942 -0.0080 0.0008 -0.7623 -0.0248 -0.2295 0.0259 -0.1063 -0.0054 0.0111 0.0043 0.0013 0.0117 -0.0109 ( 50.17%) 0.7083* C 7 s( 35.48%)p 1.82( 64.49%)d 0.00( 0.04%) -0.0001 0.5955 -0.0113 -0.0000 0.7513 0.0048 0.2621 0.0359 0.1022 -0.0008 0.0076 0.0046 0.0010 0.0142 -0.0102 16. (1.67234) BD ( 2) C 6 - C 7 ( 49.89%) 0.7063* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0003 -0.0002 -0.1536 0.0016 0.0532 -0.0006 0.9864 -0.0127 0.0015 -0.0132 -0.0146 0.0028 -0.0022 ( 50.11%) 0.7079* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0010 0.0002 0.0001 -0.1521 0.0010 0.0533 -0.0002 0.9867 -0.0076 0.0015 0.0183 -0.0039 -0.0026 0.0053 17. (1.98303) BD ( 1) C 6 - H 9 ( 61.86%) 0.7865* C 6 s( 29.46%)p 2.39( 70.49%)d 0.00( 0.05%) -0.0003 0.5426 0.0126 -0.0011 0.1778 -0.0030 0.8202 -0.0150 -0.0165 0.0004 0.0081 0.0001 -0.0009 -0.0179 -0.0122 ( 38.14%) 0.6176* H 9 s(100.00%) 1.0000 0.0014 18. (1.98186) BD ( 1) C 7 - H 8 ( 62.08%) 0.7879* C 7 s( 29.39%)p 2.40( 70.56%)d 0.00( 0.05%) -0.0004 0.5420 0.0126 -0.0019 -0.6094 0.0141 0.5644 -0.0042 -0.1238 0.0025 -0.0190 0.0044 -0.0039 0.0016 -0.0116 ( 37.92%) 0.6158* H 8 s(100.00%) 1.0000 0.0025 19. (1.99049) BD ( 1) C 13 - C 14 ( 50.79%) 0.7127* C 13 s( 38.94%)p 1.57( 61.03%)d 0.00( 0.03%) 0.0000 0.6235 -0.0240 0.0005 -0.5802 -0.0342 0.4659 0.0214 -0.2344 0.0056 -0.0141 0.0080 -0.0059 0.0038 -0.0061 ( 49.21%) 0.7015* C 14 s( 39.53%)p 1.53( 60.43%)d 0.00( 0.04%) 0.0002 0.6284 -0.0190 0.0000 0.6483 0.0249 -0.3638 -0.0204 0.2245 0.0166 -0.0153 0.0072 -0.0044 0.0077 -0.0066 20. (1.97885) BD ( 2) C 13 - C 14 ( 48.90%) 0.6993* C 13 s( 0.15%)p99.99( 99.78%)d 0.47( 0.07%) 0.0001 -0.0384 0.0069 0.0005 0.5939 -0.0162 0.8023 -0.0251 0.0219 0.0017 -0.0083 -0.0058 -0.0067 -0.0238 0.0001 ( 51.10%) 0.7149* C 14 s( 0.14%)p99.99( 99.79%)d 0.48( 0.07%) -0.0000 -0.0371 0.0029 0.0004 0.5167 -0.0203 0.8543 -0.0257 -0.0033 -0.0011 0.0104 0.0040 0.0063 0.0225 0.0005 21. (1.97892) BD ( 1) C 13 - H 17 ( 61.48%) 0.7841* C 13 s( 28.36%)p 2.52( 71.58%)d 0.00( 0.06%) -0.0004 0.5323 0.0179 -0.0015 0.1508 -0.0058 -0.1089 0.0024 0.8253 -0.0082 -0.0021 0.0072 -0.0049 0.0008 0.0233 ( 38.52%) 0.6206* H 17 s(100.00%) 1.0000 0.0025 22. (1.98642) BD ( 1) C 14 - H 15 ( 60.60%) 0.7785* C 14 s( 29.98%)p 2.33( 69.96%)d 0.00( 0.06%) 0.0003 -0.5475 -0.0099 -0.0005 0.1780 0.0181 -0.1283 -0.0116 0.8068 -0.0025 0.0025 -0.0073 0.0053 -0.0009 -0.0227 ( 39.40%) 0.6277* H 15 s(100.00%) -1.0000 -0.0021 23. (1.98572) BD ( 1) C 14 - H 16 ( 60.98%) 0.7809* C 14 s( 30.35%)p 2.29( 69.59%)d 0.00( 0.06%) 0.0003 -0.5508 -0.0068 0.0004 0.5281 0.0085 -0.3453 -0.0061 -0.5455 0.0122 0.0112 0.0171 -0.0110 -0.0049 -0.0057 ( 39.02%) 0.6247* H 16 s(100.00%) -1.0000 -0.0012 24. (1.99922) 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 -0.0003 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 25. (1.99900) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 0.0001 -0.0000 0.0001 -0.0000 -0.0000 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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 27. (1.99910) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 28. (1.99910) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 29. (1.99910) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 30. (1.99902) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 31. (1.99910) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0004 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 32. (1.99910) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0003 -0.0000 0.0002 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 33. (0.00644) RY*( 1) C 1 s( 0.19%)p99.99( 97.17%)d13.93( 2.64%) 0.0000 -0.0012 0.0425 0.0095 0.0071 0.5244 -0.0246 -0.7016 0.0167 0.4511 -0.0341 0.0252 -0.0116 0.0691 0.1404 34. (0.00127) RY*( 2) C 1 s( 2.47%)p29.06( 71.79%)d10.42( 25.74%) -0.0000 0.0126 0.1487 0.0494 0.0026 0.2129 0.0032 0.5589 0.0034 0.6002 0.2527 0.1669 0.0829 -0.3309 0.2222 35. (0.00064) RY*( 3) C 1 s( 22.84%)p 0.96( 21.82%)d 2.42( 55.34%) -0.0000 -0.0062 0.4776 0.0174 0.0130 -0.3702 0.0137 -0.2811 0.0108 -0.0405 -0.2809 0.4558 0.2340 -0.4568 0.0572 36. (0.00050) RY*( 4) C 1 s( 3.64%)p24.42( 88.84%)d 2.07( 7.52%) -0.0000 0.0034 0.1877 -0.0339 -0.0158 0.7024 0.0109 0.1407 0.0119 -0.6121 -0.0081 0.1469 0.0801 -0.2050 0.0718 37. (0.00027) RY*( 5) C 1 s( 12.90%)p 0.08( 1.01%)d 6.67( 86.09%) -0.0000 -0.0001 0.3591 -0.0004 0.0138 -0.0342 0.0117 -0.0914 -0.0079 -0.0141 0.0826 -0.8319 0.0439 -0.3996 -0.0205 38. (0.00019) RY*( 6) C 1 s( 27.23%)p 0.19( 5.10%)d 2.49( 67.67%) -0.0000 -0.0017 0.5186 -0.0582 -0.0068 -0.1549 -0.0021 -0.0836 0.0169 -0.1404 0.5812 0.0806 -0.1534 0.4195 0.3644 39. (0.00002) RY*( 7) C 1 s( 14.87%)p 0.11( 1.66%)d 5.61( 83.47%) 40. (0.00001) RY*( 8) C 1 s( 0.69%)p 0.10( 0.07%)d99.99( 99.24%) 41. (0.00001) RY*( 9) C 1 s( 91.00%)p 0.01( 0.94%)d 0.09( 8.06%) 42. (0.00001) RY*(10) C 1 s( 24.16%)p 0.49( 11.82%)d 2.65( 64.03%) 43. (0.00522) RY*( 1) C 2 s( 2.24%)p40.84( 91.45%)d 2.82( 6.31%) -0.0000 0.0011 0.1496 -0.0011 -0.0229 -0.9388 -0.0069 -0.1701 0.0000 -0.0601 -0.1718 -0.0481 -0.0397 -0.1708 0.0218 44. (0.00427) RY*( 2) C 2 s( 0.56%)p99.99( 95.15%)d 7.71( 4.29%) -0.0000 -0.0060 0.0744 -0.0028 -0.0008 0.1908 0.0185 -0.9556 -0.0032 -0.0399 0.1344 -0.0069 0.0181 -0.1565 -0.0039 45. (0.00227) RY*( 3) C 2 s( 6.48%)p12.86( 83.30%)d 1.58( 10.22%) 0.0000 -0.0024 0.2543 0.0083 0.0089 0.0872 -0.0037 0.0752 -0.0113 -0.9053 -0.0431 0.2923 0.0411 -0.0491 0.1041 46. (0.00065) RY*( 4) C 2 s( 0.05%)p11.10( 0.61%)d99.99( 99.34%) -0.0000 -0.0004 0.0234 0.0003 -0.0013 0.0120 0.0012 -0.0041 0.0112 -0.0761 -0.1854 -0.3383 0.8984 0.0339 -0.1902 47. (0.00049) RY*( 5) C 2 s( 90.26%)p 0.09( 8.40%)d 0.01( 1.34%) 0.0000 0.0020 0.9493 0.0376 0.0112 0.1001 0.0036 0.0688 -0.0002 0.2628 0.0219 -0.0259 -0.0195 0.1040 -0.0325 48. (0.00022) RY*( 6) C 2 s( 0.70%)p 6.35( 4.45%)d99.99( 94.85%) -0.0000 0.0001 -0.0470 0.0693 -0.0053 0.0465 0.0240 -0.2016 -0.0031 0.0331 -0.7270 0.1521 -0.0917 0.6146 0.1031 49. (0.00014) RY*( 7) C 2 s( 0.08%)p99.99( 9.71%)d99.99( 90.21%) 0.0000 -0.0023 0.0206 0.0194 0.0006 0.0385 0.0009 -0.0104 0.0128 -0.3088 0.0083 -0.8048 -0.3891 0.2024 -0.2487 50. (0.00007) RY*( 8) C 2 s( 28.43%)p 0.14( 3.93%)d 2.38( 67.64%) 51. (0.00005) RY*( 9) C 2 s( 40.69%)p 0.08( 3.07%)d 1.38( 56.24%) 52. (0.00002) RY*(10) C 2 s( 30.53%)p 0.00( 0.05%)d 2.27( 69.42%) 53. (0.00491) RY*( 1) C 3 s( 0.15%)p99.99( 92.45%)d48.06( 7.39%) -0.0000 -0.0117 0.0364 0.0086 -0.0086 -0.2426 -0.0280 -0.9295 -0.0003 0.0294 -0.1134 0.0306 0.0009 0.2428 0.0348 54. (0.00243) RY*( 2) C 3 s( 0.02%)p99.99( 97.49%)d99.99( 2.49%) 0.0000 0.0103 -0.0032 -0.0080 0.0297 -0.9431 -0.0075 0.2444 0.0048 -0.1575 0.1338 0.0039 0.0252 0.0779 -0.0164 55. (0.00063) RY*( 3) C 3 s( 0.12%)p76.40( 9.42%)d99.99( 90.46%) 0.0000 0.0001 0.0340 0.0086 0.0016 -0.0428 0.0008 0.0196 -0.0081 0.3031 -0.0912 -0.8643 0.2553 0.0950 -0.2742 56. (0.00046) RY*( 4) C 3 s( 0.08%)p99.99( 82.69%)d99.99( 17.22%) 0.0000 0.0001 0.0230 0.0170 0.0016 0.1340 -0.0006 -0.0584 -0.0053 -0.8975 -0.0027 -0.3535 -0.1980 0.0674 -0.0596 57. (0.00025) RY*( 5) C 3 s( 96.17%)p 0.00( 0.11%)d 0.04( 3.72%) 0.0000 0.0033 0.9712 0.1356 0.0108 -0.0260 0.0165 0.0075 0.0006 0.0045 -0.0510 0.0097 -0.0085 -0.1783 0.0512 58. (0.00009) RY*( 6) C 3 s( 2.33%)p 0.99( 2.30%)d40.92( 95.37%) 59. (0.00005) RY*( 7) C 3 s( 60.99%)p 0.01( 0.37%)d 0.63( 38.64%) 60. (0.00001) RY*( 8) C 3 s( 1.28%)p 6.10( 7.80%)d71.13( 90.93%) 61. (0.00002) RY*( 9) C 3 s( 2.97%)p 2.48( 7.38%)d30.16( 89.65%) 62. (0.00001) RY*(10) C 3 s( 35.93%)p 0.00( 0.11%)d 1.78( 63.96%) 63. (0.00485) RY*( 1) C 4 s( 0.32%)p99.99( 92.36%)d22.96( 7.32%) -0.0000 -0.0132 0.0527 0.0154 0.0240 0.6789 -0.0205 -0.6639 0.0050 0.1449 0.2638 -0.0268 0.0428 -0.0211 0.0251 64. (0.00292) RY*( 2) C 4 s( 0.16%)p99.99( 98.36%)d 9.25( 1.48%) -0.0000 -0.0008 0.0397 0.0049 -0.0270 0.6797 -0.0295 0.7181 -0.0025 0.0649 0.0230 0.0143 0.0089 0.1183 0.0052 65. (0.00064) RY*( 3) C 4 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) -0.0000 -0.0000 0.0035 -0.0012 -0.0016 -0.0095 0.0007 0.0014 0.0106 0.0453 0.0775 -0.6464 -0.7361 0.1432 -0.1069 66. (0.00042) RY*( 4) C 4 s( 0.05%)p99.99( 88.69%)d99.99( 11.27%) 0.0000 -0.0000 0.0210 0.0069 0.0007 0.1447 0.0001 -0.0547 -0.0063 -0.9289 0.0477 0.2048 -0.2486 -0.0156 0.0801 67. (0.00025) RY*( 5) C 4 s( 97.57%)p 0.00( 0.24%)d 0.02( 2.19%) 0.0000 0.0024 0.9822 0.1053 -0.0132 -0.0386 0.0144 -0.0161 -0.0029 0.0154 -0.1470 0.0041 -0.0132 0.0060 0.0081 68. (0.00010) RY*( 6) C 4 s( 0.05%)p32.27( 1.52%)d99.99( 98.43%) 0.0000 0.0008 -0.0005 0.0217 0.0179 -0.0855 0.0192 -0.0847 0.0018 -0.0045 0.0842 0.1389 0.0704 0.9751 0.0465 69. (0.00005) RY*( 7) C 4 s( 54.31%)p 0.01( 0.30%)d 0.84( 45.38%) 70. (0.00001) RY*( 8) C 4 s( 5.43%)p 1.36( 7.36%)d16.07( 87.22%) 71. (0.00000) RY*( 9) C 4 s( 1.46%)p 7.36( 10.74%)d60.17( 87.80%) 72. (0.00001) RY*(10) C 4 s( 40.69%)p 0.01( 0.34%)d 1.45( 58.97%) 73. (0.00470) RY*( 1) C 5 s( 0.43%)p99.99( 91.82%)d17.94( 7.75%) -0.0000 -0.0127 0.0624 0.0162 0.0293 0.9035 0.0095 0.2911 0.0041 0.1270 -0.1584 -0.0344 -0.0342 -0.2217 0.0296 74. (0.00271) RY*( 2) C 5 s( 0.00%)p 1.00( 98.49%)d 0.02( 1.51%) -0.0000 0.0001 0.0013 -0.0000 0.0119 -0.2900 -0.0386 0.9431 0.0041 -0.0986 0.0984 -0.0166 0.0137 -0.0701 -0.0033 75. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 3.19%)d30.32( 96.81%) 0.0000 0.0000 0.0044 0.0000 0.0012 -0.0287 -0.0006 0.0122 -0.0080 0.1758 0.1594 0.2177 -0.9332 0.0183 0.1550 76. (0.00047) RY*( 4) C 5 s( 0.02%)p99.99( 86.93%)d99.99( 13.05%) 0.0000 0.0000 0.0122 0.0031 -0.0016 -0.1462 0.0004 0.0510 0.0092 0.9194 -0.0334 -0.3318 0.0792 0.0507 -0.1021 77. (0.00022) RY*( 5) C 5 s( 96.52%)p 0.00( 0.07%)d 0.04( 3.40%) 0.0000 0.0026 0.9762 0.1107 -0.0187 -0.0108 -0.0064 -0.0052 -0.0026 -0.0131 0.0971 0.0150 0.0310 0.1495 0.0331 78. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.55%)d63.46( 98.44%) 0.0000 -0.0000 0.0061 0.0034 -0.0079 0.0359 0.0252 -0.1154 -0.0027 0.0143 0.8004 -0.1318 0.0914 -0.5635 -0.0215 79. (0.00005) RY*( 7) C 5 s( 54.99%)p 0.00( 0.14%)d 0.82( 44.87%) 80. (0.00001) RY*( 8) C 5 s( 4.62%)p 1.74( 8.03%)d18.92( 87.36%) 81. (0.00000) RY*( 9) C 5 s( 1.71%)p 5.56( 9.49%)d51.96( 88.80%) 82. (0.00001) RY*(10) C 5 s( 41.74%)p 0.01( 0.41%)d 1.39( 57.85%) 83. (0.00487) RY*( 1) C 6 s( 0.31%)p99.99( 92.37%)d23.50( 7.32%) -0.0000 -0.0132 0.0521 0.0148 0.0079 0.1803 0.0310 0.9433 -0.0004 -0.0199 -0.1115 0.0336 -0.0010 0.2415 0.0358 84. (0.00294) RY*( 2) C 6 s( 0.24%)p99.99( 98.29%)d 6.11( 1.47%) -0.0000 -0.0004 0.0489 0.0041 -0.0387 0.9597 0.0082 -0.1855 -0.0060 0.1610 0.1048 0.0083 0.0188 0.0572 0.0056 85. (0.00064) RY*( 3) C 6 s( 0.02%)p67.63( 1.32%)d99.99( 98.66%) 0.0000 -0.0001 0.0095 0.0102 -0.0010 0.0105 0.0003 -0.0038 0.0093 -0.1142 0.0830 0.9291 -0.1590 -0.1367 0.2692 86. (0.00040) RY*( 4) C 6 s( 0.08%)p99.99( 87.30%)d99.99( 12.61%) 0.0000 0.0002 0.0287 -0.0000 -0.0015 -0.1465 -0.0002 0.0462 0.0073 0.9216 0.0465 0.0391 -0.3470 0.0067 0.0450 87. (0.00026) RY*( 5) C 6 s( 97.34%)p 0.00( 0.33%)d 0.02( 2.33%) 0.0000 0.0024 0.9814 0.1014 -0.0025 -0.0436 -0.0197 -0.0049 0.0007 -0.0309 0.0521 -0.0375 0.0174 -0.1375 0.0036 88. (0.00010) RY*( 6) C 6 s( 0.13%)p11.82( 1.51%)d99.99( 98.36%) 0.0000 0.0007 -0.0040 0.0355 0.0254 -0.1170 -0.0053 0.0251 0.0042 -0.0093 0.8946 -0.0033 0.1586 0.3966 0.0304 89. (0.00005) RY*( 7) C 6 s( 54.42%)p 0.01( 0.31%)d 0.83( 45.27%) 90. (0.00001) RY*( 8) C 6 s( 6.93%)p 1.05( 7.31%)d12.37( 85.75%) 91. (0.00000) RY*( 9) C 6 s( 0.22%)p51.32( 11.28%)d99.99( 88.50%) 92. (0.00001) RY*(10) C 6 s( 40.35%)p 0.00( 0.11%)d 1.48( 59.55%) 93. (0.00476) RY*( 1) C 7 s( 0.04%)p99.99( 92.52%)d99.99( 7.44%) 0.0000 -0.0110 0.0159 0.0059 -0.0234 -0.7170 0.0171 0.6183 -0.0050 -0.1671 0.2663 -0.0235 0.0432 -0.0219 0.0248 94. (0.00257) RY*( 2) C 7 s( 0.14%)p99.99( 97.31%)d18.12( 2.55%) -0.0000 -0.0109 0.0326 0.0149 -0.0195 0.6326 -0.0218 0.7526 -0.0016 0.0751 -0.0138 -0.0375 -0.0193 -0.1528 0.0128 95. (0.00060) RY*( 3) C 7 s( 0.51%)p 3.29( 1.69%)d99.99( 97.80%) -0.0000 0.0004 0.0692 0.0186 -0.0003 -0.0341 0.0004 -0.0049 0.0105 0.1248 0.0794 -0.6298 -0.7371 0.1441 -0.1047 96. (0.00041) RY*( 4) C 7 s( 0.18%)p99.99( 88.16%)d65.36( 11.66%) 0.0000 0.0005 0.0396 0.0146 0.0004 -0.1700 0.0004 0.0460 0.0006 0.9223 0.0407 0.2972 -0.1093 -0.0689 0.0996 97. (0.00028) RY*( 5) C 7 s( 97.20%)p 0.01( 0.60%)d 0.02( 2.19%) -0.0000 0.0037 0.9767 0.1343 0.0187 -0.0238 -0.0051 -0.0420 0.0019 -0.0578 -0.0788 0.0196 0.0339 -0.1126 0.0390 98. (0.00009) RY*( 6) C 7 s( 3.55%)p 0.62( 2.18%)d26.56( 94.27%) 99. (0.00004) RY*( 7) C 7 s( 63.84%)p 0.01( 0.62%)d 0.56( 35.54%) 100. (0.00003) RY*( 8) C 7 s( 0.73%)p 9.30( 6.77%)d99.99( 92.50%) 101. (0.00001) RY*( 9) C 7 s( 2.17%)p 4.35( 9.43%)d40.79( 88.40%) 102. (0.00001) RY*(10) C 7 s( 31.68%)p 0.03( 0.85%)d 2.13( 67.47%) 103. (0.00135) RY*( 1) H 8 s(100.00%) -0.0025 1.0000 104. (0.00088) RY*( 1) H 9 s(100.00%) -0.0014 1.0000 105. (0.00084) RY*( 1) H 10 s(100.00%) -0.0014 1.0000 106. (0.00088) RY*( 1) H 11 s(100.00%) -0.0014 1.0000 107. (0.00108) RY*( 1) H 12 s(100.00%) -0.0019 1.0000 108. (0.00413) RY*( 1) C 13 s( 1.35%)p66.11( 89.14%)d 7.05( 9.51%) -0.0000 -0.0007 0.1155 0.0115 -0.0021 -0.0818 0.0019 0.0187 -0.0194 -0.9402 0.1031 0.1429 -0.0943 -0.0440 0.2307 109. (0.00307) RY*( 2) C 13 s( 2.57%)p37.27( 95.61%)d 0.71( 1.83%) 0.0000 0.0250 0.1548 -0.0327 -0.0218 0.9059 0.0251 -0.3610 -0.0053 -0.0627 0.0009 0.0780 -0.0752 0.0642 -0.0489 110. (0.00190) RY*( 3) C 13 s( 8.69%)p 8.92( 77.50%)d 1.59( 13.81%) -0.0000 -0.0001 0.2946 0.0086 -0.0346 -0.3445 -0.0193 -0.8080 -0.0017 0.0438 -0.1537 0.0509 0.0842 -0.3234 -0.0165 111. (0.00055) RY*( 4) C 13 s( 77.51%)p 0.10( 7.67%)d 0.19( 14.82%) -0.0000 -0.0025 0.8793 0.0451 -0.0153 -0.0225 0.0154 0.2376 -0.0167 0.1377 0.0738 -0.2249 0.0339 0.1778 0.2437 112. (0.00011) RY*( 5) C 13 s( 1.18%)p13.94( 16.45%)d69.79( 82.37%) -0.0000 0.0036 0.0899 0.0608 -0.0047 0.1972 -0.0090 0.3522 -0.0053 0.0378 -0.2006 0.0633 0.0844 -0.8764 0.0647 113. (0.00012) RY*( 6) C 13 s( 23.53%)p 0.11( 2.61%)d 3.14( 73.87%) 0.0000 0.0014 0.2476 0.4171 0.0121 -0.0791 -0.0082 0.1303 0.0035 -0.0512 -0.1370 0.3801 -0.3204 0.0641 -0.6846 114. (0.00004) RY*( 7) C 13 s( 28.45%)p 0.20( 5.69%)d 2.32( 65.87%) 115. (0.00002) RY*( 8) C 13 s( 0.71%)p 0.93( 0.66%)d99.99( 98.63%) 116. (0.00000) RY*( 9) C 13 s( 54.18%)p 0.07( 3.54%)d 0.78( 42.28%) 117. (0.00000) RY*(10) C 13 s( 1.85%)p 0.73( 1.34%)d52.43( 96.81%) 118. (0.00376) RY*( 1) C 14 s( 0.17%)p99.99( 92.06%)d45.89( 7.77%) -0.0000 -0.0034 0.0401 0.0089 -0.0058 -0.2981 0.0024 0.1714 0.0180 0.8955 0.0771 0.1859 -0.1242 -0.0350 0.1434 119. (0.00118) RY*( 2) C 14 s( 16.79%)p 4.93( 82.83%)d 0.02( 0.38%) -0.0000 0.0046 0.4087 -0.0298 0.0377 -0.6687 -0.0252 0.5051 0.0189 -0.3516 -0.0012 0.0170 -0.0114 0.0024 0.0584 120. (0.00016) RY*( 3) C 14 s( 1.57%)p60.41( 94.97%)d 2.20( 3.46%) -0.0000 0.0009 0.1219 0.0294 -0.0147 -0.5381 -0.0250 -0.8118 -0.0004 -0.0157 -0.0269 0.0132 0.0807 -0.1548 -0.0569 121. (0.00001) RY*( 4) C 14 s( 99.82%)p 0.00( 0.17%)d 0.00( 0.00%) 122. (0.00001) RY*( 5) C 14 s( 81.43%)p 0.23( 18.54%)d 0.00( 0.03%) 123. (0.00001) RY*( 6) C 14 s( 0.03%)p22.95( 0.73%)d99.99( 99.24%) 124. (0.00001) RY*( 7) C 14 s( 0.02%)p99.99( 3.64%)d99.99( 96.34%) 125. (0.00000) RY*( 8) C 14 s( 0.00%)p 1.00( 2.17%)d45.03( 97.83%) 126. (0.00000) RY*( 9) C 14 s( 0.12%)p20.35( 2.50%)d99.99( 97.38%) 127. (0.00001) RY*(10) C 14 s( 0.04%)p67.89( 2.62%)d99.99( 97.34%) 128. (0.00096) RY*( 1) H 15 s(100.00%) -0.0021 1.0000 129. (0.00072) RY*( 1) H 16 s(100.00%) -0.0012 1.0000 130. (0.00127) RY*( 1) H 17 s(100.00%) -0.0025 1.0000 131. (0.00159) RY*( 1) H 18 s(100.00%) -0.0027 1.0000 132. (0.00147) RY*( 1) H 19 s(100.00%) -0.0023 1.0000 133. (0.02501) BD*( 1) C 1 - C 2 ( 50.19%) 0.7085* C 1 s( 27.31%)p 2.66( 72.64%)d 0.00( 0.04%) 0.0002 0.5225 -0.0092 0.0005 0.7988 0.0066 0.2674 -0.0020 0.1289 -0.0102 0.0107 0.0065 0.0024 0.0141 -0.0092 ( 49.81%) -0.7058* C 2 s( 31.19%)p 2.21( 68.78%)d 0.00( 0.03%) 0.0000 0.5584 0.0067 -0.0017 -0.7817 0.0193 -0.2507 -0.0034 -0.1158 -0.0041 0.0087 0.0041 0.0009 0.0118 -0.0100 134. (0.01948) BD*( 1) C 1 - C 13 ( 49.00%) 0.7000* C 1 s( 27.27%)p 2.67( 72.69%)d 0.00( 0.04%) -0.0002 -0.5221 0.0109 -0.0002 0.5523 0.0130 -0.3754 0.0100 -0.5296 -0.0108 0.0103 0.0142 -0.0103 -0.0030 -0.0020 ( 51.00%) -0.7142* C 13 s( 32.54%)p 2.07( 67.42%)d 0.00( 0.04%) -0.0001 -0.5704 -0.0048 -0.0012 -0.5345 -0.0005 0.3548 0.0116 0.5123 -0.0052 0.0105 0.0133 -0.0081 -0.0050 -0.0034 135. (0.01476) BD*( 1) C 1 - H 18 ( 37.56%) 0.6129* C 1 s( 22.83%)p 3.38( 77.11%)d 0.00( 0.06%) -0.0002 0.4777 0.0086 -0.0001 -0.2332 0.0037 0.1643 -0.0196 -0.8303 0.0016 -0.0025 0.0105 -0.0082 0.0005 0.0205 ( 62.44%) -0.7902* H 18 s(100.00%) 1.0000 0.0027 136. (0.01368) BD*( 1) C 1 - H 19 ( 37.67%) 0.6137* C 1 s( 22.60%)p 3.42( 77.34%)d 0.00( 0.06%) -0.0002 0.4753 0.0080 -0.0003 -0.0370 -0.0136 -0.8713 0.0073 0.1110 -0.0165 0.0015 -0.0003 -0.0068 -0.0210 -0.0115 ( 62.33%) -0.7895* H 19 s(100.00%) 1.0000 0.0023 137. (0.02166) BD*( 1) C 2 - C 3 ( 49.29%) 0.7020* C 2 s( 34.65%)p 1.88( 65.31%)d 0.00( 0.04%) 0.0001 -0.5886 0.0049 -0.0009 -0.5786 0.0046 0.5502 0.0192 -0.1234 -0.0021 0.0155 -0.0042 0.0032 -0.0022 0.0097 ( 50.71%) -0.7121* C 3 s( 35.46%)p 1.82( 64.50%)d 0.00( 0.04%) 0.0000 -0.5955 0.0051 -0.0022 0.6010 0.0214 -0.5175 0.0104 0.1241 0.0032 0.0160 -0.0041 0.0037 -0.0005 0.0107 138. (0.34202) BD*( 2) C 2 - C 3 ( 50.62%) 0.7115* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 0.0014 0.0040 0.0002 -0.1616 0.0041 0.0524 -0.0003 0.9852 -0.0062 0.0019 0.0183 -0.0047 -0.0022 0.0057 ( 49.38%) -0.7027* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0007 0.0004 0.0001 -0.1557 0.0007 0.0547 -0.0009 0.9861 -0.0075 -0.0032 -0.0055 0.0180 -0.0004 -0.0033 139. (0.02326) BD*( 1) C 2 - C 7 ( 49.28%) 0.7020* C 2 s( 34.13%)p 1.93( 65.83%)d 0.00( 0.04%) 0.0002 -0.5842 0.0037 -0.0009 -0.1647 0.0109 -0.7941 -0.0128 0.0160 0.0048 -0.0078 -0.0003 0.0005 0.0141 0.0108 ( 50.72%) -0.7122* C 7 s( 35.09%)p 1.85( 64.87%)d 0.00( 0.04%) 0.0000 -0.5924 0.0046 -0.0024 0.1987 0.0213 0.7801 0.0036 -0.0121 0.0039 -0.0061 -0.0004 0.0010 0.0153 0.0115 140. (0.01485) BD*( 1) C 3 - C 4 ( 49.79%) 0.7056* C 3 s( 35.39%)p 1.82( 64.57%)d 0.00( 0.04%) 0.0001 -0.5948 0.0103 0.0002 -0.7624 -0.0243 -0.2271 0.0265 -0.1073 -0.0054 -0.0110 -0.0041 -0.0013 -0.0118 0.0104 ( 50.21%) -0.7086* C 4 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0000 -0.5933 0.0078 -0.0008 0.7529 0.0056 0.2620 0.0357 0.1032 -0.0012 -0.0078 -0.0048 -0.0009 -0.0142 0.0109 141. (0.01349) BD*( 1) C 3 - H 12 ( 38.32%) 0.6190* C 3 s( 29.10%)p 2.43( 70.84%)d 0.00( 0.05%) -0.0004 0.5393 0.0123 -0.0016 -0.1780 0.0096 -0.8223 0.0115 0.0171 0.0008 0.0083 0.0001 -0.0009 -0.0179 -0.0122 ( 61.68%) -0.7854* H 12 s(100.00%) 1.0000 0.0019 142. (0.01564) BD*( 1) C 4 - C 5 ( 49.95%) 0.7067* C 4 s( 35.28%)p 1.83( 64.68%)d 0.00( 0.04%) -0.0000 0.5939 -0.0079 0.0006 0.1983 0.0349 0.7784 0.0095 -0.0137 0.0050 0.0054 0.0003 -0.0011 -0.0154 -0.0111 ( 50.05%) -0.7075* C 5 s( 35.18%)p 1.84( 64.78%)d 0.00( 0.04%) -0.0000 0.5930 -0.0079 0.0006 -0.1543 0.0273 -0.7889 -0.0234 0.0194 0.0056 0.0088 0.0004 -0.0005 -0.0139 -0.0112 143. (0.33191) BD*( 2) C 4 - C 5 ( 50.31%) 0.7093* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0001 0.0000 0.0001 -0.1551 0.0020 0.0569 -0.0008 0.9860 -0.0130 -0.0033 -0.0053 0.0186 -0.0001 -0.0034 ( 49.69%) -0.7049* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0002 -0.0000 -0.0000 -0.1554 0.0022 0.0548 -0.0008 0.9860 -0.0136 0.0015 -0.0131 -0.0144 0.0029 -0.0022 144. (0.01209) BD*( 1) C 4 - H 11 ( 38.15%) 0.6176* C 4 s( 29.47%)p 2.39( 70.47%)d 0.00( 0.05%) 0.0003 -0.5427 -0.0126 0.0012 -0.6065 0.0106 0.5659 -0.0107 -0.1281 0.0023 0.0191 -0.0046 0.0042 -0.0012 0.0114 ( 61.85%) -0.7865* H 11 s(100.00%) -1.0000 -0.0014 145. (0.01581) BD*( 1) C 5 - C 6 ( 50.03%) 0.7073* C 5 s( 35.12%)p 1.85( 64.85%)d 0.00( 0.04%) -0.0001 0.5925 -0.0076 0.0007 -0.5711 0.0093 0.5535 0.0351 -0.1209 -0.0004 -0.0157 0.0044 -0.0033 0.0033 -0.0106 ( 49.97%) -0.7069* C 6 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0000 0.5931 -0.0078 0.0006 0.6012 0.0337 -0.5198 0.0129 0.1216 0.0046 -0.0160 0.0038 -0.0035 -0.0003 -0.0105 146. (0.01225) BD*( 1) C 5 - H 10 ( 38.15%) 0.6177* C 5 s( 29.67%)p 2.37( 70.27%)d 0.00( 0.05%) 0.0003 -0.5446 -0.0124 0.0011 -0.7901 0.0139 -0.2571 0.0045 -0.1101 0.0020 -0.0113 -0.0051 -0.0015 -0.0155 0.0116 ( 61.85%) -0.7864* H 10 s(100.00%) -1.0000 -0.0014 147. (0.01460) BD*( 1) C 6 - C 7 ( 50.17%) 0.7083* C 6 s( 35.32%)p 1.83( 64.64%)d 0.00( 0.04%) -0.0000 0.5942 -0.0080 0.0008 -0.7623 -0.0248 -0.2295 0.0259 -0.1063 -0.0054 0.0111 0.0043 0.0013 0.0117 -0.0109 ( 49.83%) -0.7059* C 7 s( 35.48%)p 1.82( 64.49%)d 0.00( 0.04%) -0.0001 0.5955 -0.0113 -0.0000 0.7513 0.0048 0.2621 0.0359 0.1022 -0.0008 0.0076 0.0046 0.0010 0.0142 -0.0102 148. (0.32230) BD*( 2) C 6 - C 7 ( 50.11%) 0.7079* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0003 -0.0002 -0.1536 0.0016 0.0532 -0.0006 0.9864 -0.0127 0.0015 -0.0132 -0.0146 0.0028 -0.0022 ( 49.89%) -0.7063* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0010 0.0002 0.0001 -0.1521 0.0010 0.0533 -0.0002 0.9867 -0.0076 0.0015 0.0183 -0.0039 -0.0026 0.0053 149. (0.01220) BD*( 1) C 6 - H 9 ( 38.14%) 0.6176* C 6 s( 29.46%)p 2.39( 70.49%)d 0.00( 0.05%) 0.0003 -0.5426 -0.0126 0.0011 -0.1778 0.0030 -0.8202 0.0150 0.0165 -0.0004 -0.0081 -0.0001 0.0009 0.0179 0.0122 ( 61.86%) -0.7865* H 9 s(100.00%) -1.0000 -0.0014 150. (0.01384) BD*( 1) C 7 - H 8 ( 37.92%) 0.6158* C 7 s( 29.39%)p 2.40( 70.56%)d 0.00( 0.05%) 0.0004 -0.5420 -0.0126 0.0019 0.6094 -0.0141 -0.5644 0.0042 0.1238 -0.0025 0.0190 -0.0044 0.0039 -0.0016 0.0116 ( 62.08%) -0.7879* H 8 s(100.00%) -1.0000 -0.0025 151. (0.00843) BD*( 1) C 13 - C 14 ( 49.21%) 0.7015* C 13 s( 38.94%)p 1.57( 61.03%)d 0.00( 0.03%) -0.0000 -0.6235 0.0240 -0.0005 0.5802 0.0342 -0.4659 -0.0214 0.2344 -0.0056 0.0141 -0.0080 0.0059 -0.0038 0.0061 ( 50.79%) -0.7127* C 14 s( 39.53%)p 1.53( 60.43%)d 0.00( 0.04%) -0.0002 -0.6284 0.0190 -0.0000 -0.6483 -0.0249 0.3638 0.0204 -0.2245 -0.0166 0.0153 -0.0072 0.0044 -0.0077 0.0066 152. (0.02888) BD*( 2) C 13 - C 14 ( 51.10%) 0.7149* C 13 s( 0.15%)p99.99( 99.78%)d 0.47( 0.07%) 0.0001 -0.0384 0.0069 0.0005 0.5939 -0.0162 0.8023 -0.0251 0.0219 0.0017 -0.0083 -0.0058 -0.0067 -0.0238 0.0001 ( 48.90%) -0.6993* C 14 s( 0.14%)p99.99( 99.79%)d 0.48( 0.07%) -0.0000 -0.0371 0.0029 0.0004 0.5167 -0.0203 0.8543 -0.0257 -0.0033 -0.0011 0.0104 0.0040 0.0063 0.0225 0.0005 153. (0.01740) BD*( 1) C 13 - H 17 ( 38.52%) 0.6206* C 13 s( 28.36%)p 2.52( 71.58%)d 0.00( 0.06%) 0.0004 -0.5323 -0.0179 0.0015 -0.1508 0.0058 0.1089 -0.0024 -0.8253 0.0082 0.0021 -0.0072 0.0049 -0.0008 -0.0233 ( 61.48%) -0.7841* H 17 s(100.00%) -1.0000 -0.0025 154. (0.01071) BD*( 1) C 14 - H 15 ( 39.40%) 0.6277* C 14 s( 29.98%)p 2.33( 69.96%)d 0.00( 0.06%) -0.0003 0.5475 0.0099 0.0005 -0.1780 -0.0181 0.1283 0.0116 -0.8068 0.0025 -0.0025 0.0073 -0.0053 0.0009 0.0227 ( 60.60%) -0.7785* H 15 s(100.00%) 1.0000 0.0021 155. (0.00733) BD*( 1) C 14 - H 16 ( 39.02%) 0.6247* C 14 s( 30.35%)p 2.29( 69.59%)d 0.00( 0.06%) -0.0003 0.5508 0.0068 -0.0004 -0.5281 -0.0085 0.3453 0.0061 0.5455 -0.0122 -0.0112 -0.0171 0.0110 0.0049 0.0057 ( 60.98%) -0.7809* H 16 s(100.00%) 1.0000 0.0012 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 ======================================================================================== 3. BD ( 1) C 1 - H 18 160.8 146.9 161.9 147.8 1.1 -- -- -- 4. BD ( 1) C 1 - H 19 83.1 267.9 83.8 266.7 1.4 -- -- -- 5. BD ( 1) C 2 - C 3 81.1 318.1 81.2 315.2 2.9 99.0 140.8 2.7 6. BD ( 2) C 2 - C 3 81.1 318.1 9.6 161.7 90.0 9.5 160.9 90.1 7. BD ( 1) C 2 - C 7 90.9 76.8 91.4 79.2 2.5 89.4 254.3 2.5 8. BD ( 1) C 3 - C 4 82.5 17.8 82.1 14.3 3.5 97.1 201.4 3.6 10. BD ( 1) C 4 - C 5 91.2 77.3 90.6 73.5 3.8 88.3 261.1 3.9 11. BD ( 2) C 4 - C 5 91.2 77.3 170.5 339.8 90.1 9.5 160.6 89.9 13. BD ( 1) C 5 - C 6 98.7 137.6 98.5 133.7 3.9 81.2 321.4 3.8 15. BD ( 1) C 6 - C 7 97.5 198.0 97.8 194.5 3.5 82.9 21.5 3.5 16. BD ( 2) C 6 - C 7 97.5 198.0 170.6 340.9 90.0 170.7 340.6 90.1 19. BD ( 1) C 13 - C 14 106.9 145.9 106.3 141.6 4.2 72.7 330.3 4.2 20. BD ( 2) C 13 - C 14 106.9 145.9 91.4 233.4 87.1 89.7 239.1 86.9 22. BD ( 1) C 14 - H 15 165.2 144.3 163.3 144.5 1.9 -- -- -- 23. BD ( 1) C 14 - H 16 48.7 146.9 50.3 146.8 1.6 -- -- -- 138. BD*( 2) C 2 - C 3 81.1 318.1 9.6 161.7 90.0 9.5 160.9 90.1 143. BD*( 2) C 4 - C 5 91.2 77.3 170.5 339.8 90.1 9.5 160.6 89.9 148. BD*( 2) C 6 - C 7 97.5 198.0 170.6 340.9 90.0 170.7 340.6 90.1 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 1.37 1.89 0.046 1. BD ( 1) C 1 - C 2 / 93. RY*( 1) C 7 1.19 1.90 0.043 1. BD ( 1) C 1 - C 2 /108. RY*( 1) C 13 0.57 1.79 0.029 1. BD ( 1) C 1 - C 2 /110. RY*( 3) C 13 0.55 1.48 0.026 1. BD ( 1) C 1 - C 2 /134. BD*( 1) C 1 - C 13 0.92 1.03 0.028 1. BD ( 1) C 1 - C 2 /135. BD*( 1) C 1 - H 18 0.65 1.05 0.023 1. BD ( 1) C 1 - C 2 /136. BD*( 1) C 1 - H 19 0.53 1.05 0.021 1. BD ( 1) C 1 - C 2 /137. BD*( 1) C 2 - C 3 1.85 1.19 0.042 1. BD ( 1) C 1 - C 2 /139. BD*( 1) C 2 - C 7 1.87 1.19 0.042 1. BD ( 1) C 1 - C 2 /140. BD*( 1) C 3 - C 4 2.23 1.19 0.046 1. BD ( 1) C 1 - C 2 /147. BD*( 1) C 6 - C 7 2.25 1.20 0.046 1. BD ( 1) C 1 - C 2 /151. BD*( 1) C 13 - C 14 1.14 1.28 0.034 1. BD ( 1) C 1 - C 2 /152. BD*( 2) C 13 - C 14 2.01 0.66 0.032 2. BD ( 1) C 1 - C 13 / 44. RY*( 2) C 2 0.79 1.70 0.033 2. BD ( 1) C 1 - C 13 / 45. RY*( 3) C 2 0.77 1.47 0.030 2. BD ( 1) C 1 - C 13 /118. RY*( 1) C 14 1.75 1.73 0.049 2. BD ( 1) C 1 - C 13 /133. BD*( 1) C 1 - C 2 1.09 1.03 0.030 2. BD ( 1) C 1 - C 13 /136. BD*( 1) C 1 - H 19 0.70 1.05 0.024 2. BD ( 1) C 1 - C 13 /137. BD*( 1) C 2 - C 3 1.62 1.20 0.039 2. BD ( 1) C 1 - C 13 /138. BD*( 2) C 2 - C 3 1.35 0.66 0.029 2. BD ( 1) C 1 - C 13 /151. BD*( 1) C 13 - C 14 2.13 1.29 0.047 2. BD ( 1) C 1 - C 13 /155. BD*( 1) C 14 - H 16 2.45 1.09 0.046 3. BD ( 1) C 1 - H 18 / 45. RY*( 3) C 2 0.77 1.35 0.029 3. BD ( 1) C 1 - H 18 /109. RY*( 2) C 13 0.64 1.24 0.025 3. BD ( 1) C 1 - H 18 /133. BD*( 1) C 1 - C 2 0.55 0.91 0.020 3. BD ( 1) C 1 - H 18 /137. BD*( 1) C 2 - C 3 1.24 1.08 0.033 3. BD ( 1) C 1 - H 18 /138. BD*( 2) C 2 - C 3 3.39 0.54 0.041 3. BD ( 1) C 1 - H 18 /153. BD*( 1) C 13 - H 17 3.40 0.97 0.051 4. BD ( 1) C 1 - H 19 / 44. RY*( 2) C 2 0.62 1.58 0.028 4. BD ( 1) C 1 - H 19 /110. RY*( 3) C 13 0.64 1.37 0.027 4. BD ( 1) C 1 - H 19 /139. BD*( 1) C 2 - C 7 4.10 1.08 0.059 4. BD ( 1) C 1 - H 19 /151. BD*( 1) C 13 - C 14 1.54 1.17 0.038 4. BD ( 1) C 1 - H 19 /152. BD*( 2) C 13 - C 14 3.41 0.55 0.039 5. BD ( 1) C 2 - C 3 / 33. RY*( 1) C 1 0.81 1.70 0.033 5. BD ( 1) C 2 - C 3 / 63. RY*( 1) C 4 0.80 1.96 0.036 5. BD ( 1) C 2 - C 3 / 64. RY*( 2) C 4 1.48 1.40 0.041 5. BD ( 1) C 2 - C 3 / 93. RY*( 1) C 7 0.51 1.97 0.028 5. BD ( 1) C 2 - C 3 / 94. RY*( 2) C 7 0.61 1.47 0.027 5. BD ( 1) C 2 - C 3 /133. BD*( 1) C 1 - C 2 1.73 1.10 0.039 5. BD ( 1) C 2 - C 3 /134. BD*( 1) C 1 - C 13 0.63 1.11 0.024 5. BD ( 1) C 2 - C 3 /139. BD*( 1) C 2 - C 7 3.36 1.27 0.058 5. BD ( 1) C 2 - C 3 /140. BD*( 1) C 3 - C 4 2.73 1.27 0.053 5. BD ( 1) C 2 - C 3 /141. BD*( 1) C 3 - H 12 1.18 1.15 0.033 5. BD ( 1) C 2 - C 3 /144. BD*( 1) C 4 - H 11 2.09 1.16 0.044 5. BD ( 1) C 2 - C 3 /150. BD*( 1) C 7 - H 8 2.21 1.16 0.045 6. BD ( 2) C 2 - C 3 / 66. RY*( 4) C 4 1.23 0.97 0.034 6. BD ( 2) C 2 - C 3 / 96. RY*( 4) C 7 0.95 0.99 0.030 6. BD ( 2) C 2 - C 3 /134. BD*( 1) C 1 - C 13 2.31 0.66 0.038 6. BD ( 2) C 2 - C 3 /135. BD*( 1) C 1 - H 18 2.63 0.68 0.041 6. BD ( 2) C 2 - C 3 /143. BD*( 2) C 4 - C 5 21.13 0.28 0.069 6. BD ( 2) C 2 - C 3 /148. BD*( 2) C 6 - C 7 19.44 0.28 0.066 7. BD ( 1) C 2 - C 7 / 33. RY*( 1) C 1 1.18 1.70 0.040 7. BD ( 1) C 2 - C 7 / 54. RY*( 2) C 3 0.65 1.45 0.027 7. BD ( 1) C 2 - C 7 / 83. RY*( 1) C 6 0.80 1.95 0.035 7. BD ( 1) C 2 - C 7 / 84. RY*( 2) C 6 1.49 1.39 0.041 7. BD ( 1) C 2 - C 7 /133. BD*( 1) C 1 - C 2 1.68 1.10 0.038 7. BD ( 1) C 2 - C 7 /136. BD*( 1) C 1 - H 19 0.62 1.12 0.024 7. BD ( 1) C 2 - C 7 /137. BD*( 1) C 2 - C 3 3.34 1.27 0.058 7. BD ( 1) C 2 - C 7 /141. BD*( 1) C 3 - H 12 2.28 1.15 0.046 7. BD ( 1) C 2 - C 7 /147. BD*( 1) C 6 - C 7 2.72 1.27 0.053 7. BD ( 1) C 2 - C 7 /149. BD*( 1) C 6 - H 9 2.14 1.16 0.045 7. BD ( 1) C 2 - C 7 /150. BD*( 1) C 7 - H 8 1.12 1.16 0.032 8. BD ( 1) C 3 - C 4 / 43. RY*( 1) C 2 0.73 1.97 0.034 8. BD ( 1) C 3 - C 4 / 44. RY*( 2) C 2 1.97 1.77 0.053 8. BD ( 1) C 3 - C 4 / 73. RY*( 1) C 5 0.67 1.96 0.033 8. BD ( 1) C 3 - C 4 / 74. RY*( 2) C 5 1.38 1.39 0.039 8. BD ( 1) C 3 - C 4 /133. BD*( 1) C 1 - C 2 3.43 1.10 0.055 8. BD ( 1) C 3 - C 4 /137. BD*( 1) C 2 - C 3 3.05 1.27 0.056 8. BD ( 1) C 3 - C 4 /141. BD*( 1) C 3 - H 12 1.17 1.15 0.033 8. BD ( 1) C 3 - C 4 /142. BD*( 1) C 4 - C 5 2.55 1.27 0.051 8. BD ( 1) C 3 - C 4 /144. BD*( 1) C 4 - H 11 1.10 1.16 0.032 8. BD ( 1) C 3 - C 4 /146. BD*( 1) C 5 - H 10 2.34 1.16 0.047 9. BD ( 1) C 3 - H 12 / 43. RY*( 1) C 2 1.55 1.80 0.047 9. BD ( 1) C 3 - H 12 / 63. RY*( 1) C 4 1.10 1.79 0.040 9. BD ( 1) C 3 - H 12 /137. BD*( 1) C 2 - C 3 1.01 1.10 0.030 9. BD ( 1) C 3 - H 12 /139. BD*( 1) C 2 - C 7 4.00 1.10 0.059 9. BD ( 1) C 3 - H 12 /140. BD*( 1) C 3 - C 4 0.79 1.10 0.026 9. BD ( 1) C 3 - H 12 /142. BD*( 1) C 4 - C 5 3.48 1.10 0.055 10. BD ( 1) C 4 - C 5 / 53. RY*( 1) C 3 0.70 1.97 0.033 10. BD ( 1) C 4 - C 5 / 54. RY*( 2) C 3 1.45 1.45 0.041 10. BD ( 1) C 4 - C 5 / 83. RY*( 1) C 6 0.69 1.96 0.033 10. BD ( 1) C 4 - C 5 / 84. RY*( 2) C 6 1.45 1.40 0.040 10. BD ( 1) C 4 - C 5 /140. BD*( 1) C 3 - C 4 2.58 1.27 0.051 10. BD ( 1) C 4 - C 5 /141. BD*( 1) C 3 - H 12 2.35 1.15 0.047 10. BD ( 1) C 4 - C 5 /144. BD*( 1) C 4 - H 11 1.14 1.16 0.033 10. BD ( 1) C 4 - C 5 /145. BD*( 1) C 5 - C 6 2.48 1.27 0.050 10. BD ( 1) C 4 - C 5 /146. BD*( 1) C 5 - H 10 1.14 1.16 0.033 10. BD ( 1) C 4 - C 5 /149. BD*( 1) C 6 - H 9 2.35 1.16 0.047 11. BD ( 2) C 4 - C 5 / 56. RY*( 4) C 3 1.65 1.07 0.041 11. BD ( 2) C 4 - C 5 / 86. RY*( 4) C 6 1.48 0.99 0.037 11. BD ( 2) C 4 - C 5 /138. BD*( 2) C 2 - C 3 19.46 0.29 0.067 11. BD ( 2) C 4 - C 5 /148. BD*( 2) C 6 - C 7 20.33 0.28 0.068 12. BD ( 1) C 4 - H 11 / 53. RY*( 1) C 3 1.06 1.80 0.039 12. BD ( 1) C 4 - H 11 / 73. RY*( 1) C 5 1.10 1.79 0.040 12. BD ( 1) C 4 - H 11 /137. BD*( 1) C 2 - C 3 3.75 1.10 0.057 12. BD ( 1) C 4 - H 11 /140. BD*( 1) C 3 - C 4 0.79 1.10 0.026 12. BD ( 1) C 4 - H 11 /142. BD*( 1) C 4 - C 5 0.78 1.10 0.026 12. BD ( 1) C 4 - H 11 /145. BD*( 1) C 5 - C 6 3.50 1.10 0.055 13. BD ( 1) C 5 - C 6 / 63. RY*( 1) C 4 0.69 1.96 0.033 13. BD ( 1) C 5 - C 6 / 64. RY*( 2) C 4 1.46 1.40 0.040 13. BD ( 1) C 5 - C 6 / 93. RY*( 1) C 7 0.70 1.97 0.033 13. BD ( 1) C 5 - C 6 / 94. RY*( 2) C 7 1.43 1.47 0.041 13. BD ( 1) C 5 - C 6 /142. BD*( 1) C 4 - C 5 2.49 1.27 0.050 13. BD ( 1) C 5 - C 6 /144. BD*( 1) C 4 - H 11 2.39 1.16 0.047 13. BD ( 1) C 5 - C 6 /146. BD*( 1) C 5 - H 10 1.12 1.16 0.032 13. BD ( 1) C 5 - C 6 /147. BD*( 1) C 6 - C 7 2.58 1.27 0.051 13. BD ( 1) C 5 - C 6 /149. BD*( 1) C 6 - H 9 1.12 1.16 0.032 13. BD ( 1) C 5 - C 6 /150. BD*( 1) C 7 - H 8 2.33 1.16 0.046 14. BD ( 1) C 5 - H 10 / 63. RY*( 1) C 4 1.12 1.79 0.040 14. BD ( 1) C 5 - H 10 / 83. RY*( 1) C 6 1.11 1.79 0.040 14. BD ( 1) C 5 - H 10 /140. BD*( 1) C 3 - C 4 3.53 1.10 0.056 14. BD ( 1) C 5 - H 10 /142. BD*( 1) C 4 - C 5 0.80 1.10 0.027 14. BD ( 1) C 5 - H 10 /145. BD*( 1) C 5 - C 6 0.78 1.10 0.026 14. BD ( 1) C 5 - H 10 /147. BD*( 1) C 6 - C 7 3.50 1.11 0.056 15. BD ( 1) C 6 - C 7 / 43. RY*( 1) C 2 1.27 1.97 0.045 15. BD ( 1) C 6 - C 7 / 44. RY*( 2) C 2 1.35 1.77 0.044 15. BD ( 1) C 6 - C 7 / 73. RY*( 1) C 5 0.67 1.96 0.032 15. BD ( 1) C 6 - C 7 / 74. RY*( 2) C 5 1.38 1.39 0.039 15. BD ( 1) C 6 - C 7 /133. BD*( 1) C 1 - C 2 3.29 1.10 0.054 15. BD ( 1) C 6 - C 7 /139. BD*( 1) C 2 - C 7 3.06 1.27 0.056 15. BD ( 1) C 6 - C 7 /145. BD*( 1) C 5 - C 6 2.54 1.27 0.051 15. BD ( 1) C 6 - C 7 /146. BD*( 1) C 5 - H 10 2.31 1.16 0.046 15. BD ( 1) C 6 - C 7 /149. BD*( 1) C 6 - H 9 1.11 1.16 0.032 15. BD ( 1) C 6 - C 7 /150. BD*( 1) C 7 - H 8 1.22 1.16 0.034 16. BD ( 2) C 6 - C 7 / 76. RY*( 4) C 5 1.57 1.00 0.039 16. BD ( 2) C 6 - C 7 /138. BD*( 2) C 2 - C 3 20.70 0.29 0.069 16. BD ( 2) C 6 - C 7 /143. BD*( 2) C 4 - C 5 19.93 0.28 0.067 17. BD ( 1) C 6 - H 9 / 73. RY*( 1) C 5 1.10 1.79 0.040 17. BD ( 1) C 6 - H 9 / 93. RY*( 1) C 7 1.06 1.81 0.039 17. BD ( 1) C 6 - H 9 /139. BD*( 1) C 2 - C 7 3.77 1.10 0.058 17. BD ( 1) C 6 - H 9 /142. BD*( 1) C 4 - C 5 3.49 1.10 0.055 17. BD ( 1) C 6 - H 9 /145. BD*( 1) C 5 - C 6 0.74 1.10 0.026 17. BD ( 1) C 6 - H 9 /147. BD*( 1) C 6 - C 7 0.82 1.11 0.027 18. BD ( 1) C 7 - H 8 / 43. RY*( 1) C 2 1.45 1.80 0.046 18. BD ( 1) C 7 - H 8 / 83. RY*( 1) C 6 1.11 1.79 0.040 18. BD ( 1) C 7 - H 8 /137. BD*( 1) C 2 - C 3 4.00 1.10 0.059 18. BD ( 1) C 7 - H 8 /139. BD*( 1) C 2 - C 7 1.02 1.09 0.030 18. BD ( 1) C 7 - H 8 /145. BD*( 1) C 5 - C 6 3.56 1.10 0.056 18. BD ( 1) C 7 - H 8 /147. BD*( 1) C 6 - C 7 0.84 1.10 0.027 19. BD ( 1) C 13 - C 14 / 33. RY*( 1) C 1 1.55 1.75 0.047 19. BD ( 1) C 13 - C 14 /133. BD*( 1) C 1 - C 2 0.52 1.15 0.022 19. BD ( 1) C 13 - C 14 /134. BD*( 1) C 1 - C 13 1.86 1.16 0.042 19. BD ( 1) C 13 - C 14 /153. BD*( 1) C 13 - H 17 1.46 1.21 0.038 19. BD ( 1) C 13 - C 14 /154. BD*( 1) C 14 - H 15 0.95 1.21 0.030 19. BD ( 1) C 13 - C 14 /155. BD*( 1) C 14 - H 16 1.10 1.21 0.033 20. BD ( 2) C 13 - C 14 /133. BD*( 1) C 1 - C 2 2.87 0.68 0.040 20. BD ( 2) C 13 - C 14 /136. BD*( 1) C 1 - H 19 2.49 0.71 0.038 21. BD ( 1) C 13 - H 17 / 33. RY*( 1) C 1 1.13 1.53 0.037 21. BD ( 1) C 13 - H 17 /118. RY*( 1) C 14 0.98 1.63 0.036 21. BD ( 1) C 13 - H 17 /135. BD*( 1) C 1 - H 18 1.98 0.95 0.039 21. BD ( 1) C 13 - H 17 /151. BD*( 1) C 13 - C 14 1.15 1.18 0.033 21. BD ( 1) C 13 - H 17 /154. BD*( 1) C 14 - H 15 4.39 0.98 0.059 22. BD ( 1) C 14 - H 15 /108. RY*( 1) C 13 0.62 1.70 0.029 22. BD ( 1) C 14 - H 15 /109. RY*( 2) C 13 1.96 1.26 0.045 22. BD ( 1) C 14 - H 15 /151. BD*( 1) C 13 - C 14 1.20 1.19 0.034 22. BD ( 1) C 14 - H 15 /153. BD*( 1) C 13 - H 17 4.72 0.99 0.061 23. BD ( 1) C 14 - H 16 /108. RY*( 1) C 13 1.72 1.70 0.048 23. BD ( 1) C 14 - H 16 /134. BD*( 1) C 1 - C 13 5.91 0.94 0.067 23. BD ( 1) C 14 - H 16 /151. BD*( 1) C 13 - C 14 1.32 1.19 0.035 24. CR ( 1) C 1 / 43. RY*( 1) C 2 0.99 11.34 0.095 24. CR ( 1) C 1 /109. RY*( 2) C 13 0.75 10.80 0.081 24. CR ( 1) C 1 /137. BD*( 1) C 2 - C 3 0.58 10.64 0.071 24. CR ( 1) C 1 /139. BD*( 1) C 2 - C 7 0.61 10.64 0.072 24. CR ( 1) C 1 /151. BD*( 1) C 13 - C 14 0.58 10.73 0.071 25. CR ( 1) C 2 / 54. RY*( 2) C 3 1.45 10.81 0.112 25. CR ( 1) C 2 / 94. RY*( 2) C 7 1.42 10.83 0.111 25. CR ( 1) C 2 /140. BD*( 1) C 3 - C 4 0.71 10.63 0.078 25. CR ( 1) C 2 /141. BD*( 1) C 3 - H 12 0.64 10.52 0.074 25. CR ( 1) C 2 /147. BD*( 1) C 6 - C 7 0.70 10.64 0.077 25. CR ( 1) C 2 /150. BD*( 1) C 7 - H 8 0.62 10.53 0.072 26. CR ( 1) C 3 / 43. RY*( 1) C 2 0.85 11.33 0.087 26. CR ( 1) C 3 / 44. RY*( 2) C 2 1.42 11.13 0.112 26. CR ( 1) C 3 / 64. RY*( 2) C 4 1.69 10.75 0.120 26. CR ( 1) C 3 /133. BD*( 1) C 1 - C 2 0.94 10.45 0.089 26. CR ( 1) C 3 /139. BD*( 1) C 2 - C 7 0.84 10.62 0.085 26. CR ( 1) C 3 /142. BD*( 1) C 4 - C 5 0.72 10.63 0.079 26. CR ( 1) C 3 /144. BD*( 1) C 4 - H 11 0.64 10.51 0.074 27. CR ( 1) C 4 / 54. RY*( 2) C 3 1.47 10.81 0.113 27. CR ( 1) C 4 / 74. RY*( 2) C 5 1.63 10.75 0.118 27. CR ( 1) C 4 /137. BD*( 1) C 2 - C 3 0.82 10.63 0.084 27. CR ( 1) C 4 /141. BD*( 1) C 3 - H 12 0.68 10.51 0.076 27. CR ( 1) C 4 /145. BD*( 1) C 5 - C 6 0.70 10.63 0.077 27. CR ( 1) C 4 /146. BD*( 1) C 5 - H 10 0.68 10.52 0.076 28. CR ( 1) C 5 / 64. RY*( 2) C 4 1.55 10.76 0.115 28. CR ( 1) C 5 / 84. RY*( 2) C 6 1.52 10.76 0.114 28. CR ( 1) C 5 /140. BD*( 1) C 3 - C 4 0.72 10.63 0.079 28. CR ( 1) C 5 /144. BD*( 1) C 4 - H 11 0.68 10.52 0.076 28. CR ( 1) C 5 /147. BD*( 1) C 6 - C 7 0.72 10.63 0.078 28. CR ( 1) C 5 /149. BD*( 1) C 6 - H 9 0.67 10.52 0.075 29. CR ( 1) C 6 / 74. RY*( 2) C 5 1.60 10.75 0.117 29. CR ( 1) C 6 / 94. RY*( 2) C 7 1.42 10.83 0.111 29. CR ( 1) C 6 / 97. RY*( 5) C 7 0.53 11.11 0.069 29. CR ( 1) C 6 /139. BD*( 1) C 2 - C 7 0.81 10.63 0.084 29. CR ( 1) C 6 /142. BD*( 1) C 4 - C 5 0.70 10.63 0.077 29. CR ( 1) C 6 /146. BD*( 1) C 5 - H 10 0.67 10.52 0.075 29. CR ( 1) C 6 /150. BD*( 1) C 7 - H 8 0.68 10.52 0.076 30. CR ( 1) C 7 / 44. RY*( 2) C 2 2.13 11.12 0.137 30. CR ( 1) C 7 / 84. RY*( 2) C 6 1.72 10.75 0.122 30. CR ( 1) C 7 /133. BD*( 1) C 1 - C 2 0.88 10.45 0.086 30. CR ( 1) C 7 /137. BD*( 1) C 2 - C 3 0.83 10.62 0.084 30. CR ( 1) C 7 /145. BD*( 1) C 5 - C 6 0.74 10.62 0.079 30. CR ( 1) C 7 /149. BD*( 1) C 6 - H 9 0.65 10.51 0.074 31. CR ( 1) C 13 / 36. RY*( 4) C 1 1.08 10.81 0.097 31. CR ( 1) C 13 /119. RY*( 2) C 14 2.76 10.72 0.154 31. CR ( 1) C 13 /151. BD*( 1) C 13 - C 14 0.92 10.73 0.089 31. CR ( 1) C 13 /154. BD*( 1) C 14 - H 15 0.76 10.52 0.080 31. CR ( 1) C 13 /155. BD*( 1) C 14 - H 16 0.71 10.53 0.078 32. CR ( 1) C 14 /109. RY*( 2) C 13 3.04 10.79 0.162 32. CR ( 1) C 14 /134. BD*( 1) C 1 - C 13 1.18 10.47 0.099 32. CR ( 1) C 14 /151. BD*( 1) C 13 - C 14 0.99 10.72 0.092 32. CR ( 1) C 14 /153. BD*( 1) C 13 - H 17 0.83 10.52 0.084 138. BD*( 2) C 2 - C 3 / 55. RY*( 3) C 3 0.69 1.78 0.076 138. BD*( 2) C 2 - C 3 / 56. RY*( 4) C 3 1.22 0.78 0.067 138. BD*( 2) C 2 - C 3 /134. BD*( 1) C 1 - C 13 0.87 0.38 0.038 138. BD*( 2) C 2 - C 3 /135. BD*( 1) C 1 - H 18 1.05 0.40 0.043 143. BD*( 2) C 4 - C 5 / 56. RY*( 4) C 3 0.51 0.79 0.044 143. BD*( 2) C 4 - C 5 / 66. RY*( 4) C 4 2.33 0.69 0.088 143. BD*( 2) C 4 - C 5 / 76. RY*( 4) C 5 1.60 0.72 0.074 148. BD*( 2) C 6 - C 7 / 86. RY*( 4) C 6 1.82 0.71 0.080 148. BD*( 2) C 6 - C 7 / 96. RY*( 4) C 7 2.39 0.71 0.092 148. BD*( 2) C 6 - C 7 /152. BD*( 2) C 13 - C 14 0.77 0.01 0.006 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H10) 1. BD ( 1) C 1 - C 2 1.97222 -0.60242 147(v),140(v),152(v),139(g) 137(g),53(v),93(v),151(v) 134(g),135(g),108(v),110(v) 136(g) 2. BD ( 1) C 1 - C 13 1.97796 -0.61104 155(v),151(g),118(v),137(v) 138(v),133(g),44(v),45(v) 136(g) 3. BD ( 1) C 1 - H 18 1.97304 -0.48840 138(v),153(v),137(v),45(v) 109(v),133(g) 4. BD ( 1) C 1 - H 19 1.97215 -0.48869 139(v),152(v),151(v),110(v) 44(v) 5. BD ( 1) C 2 - C 3 1.97614 -0.67956 139(g),140(g),150(v),144(v) 133(g),64(v),141(g),33(v) 63(v),134(v),94(v),93(v) 6. BD ( 2) C 2 - C 3 1.65908 -0.23452 143(v),148(v),135(v),134(v) 66(v),96(v) 7. BD ( 1) C 2 - C 7 1.97501 -0.67555 137(g),147(g),141(v),149(v) 133(g),84(v),33(v),150(g) 83(v),54(v),136(v) 8. BD ( 1) C 3 - C 4 1.97955 -0.67930 133(v),137(g),142(g),146(v) 44(v),74(v),141(g),144(g) 43(v),73(v) 9. BD ( 1) C 3 - H 12 1.98234 -0.51012 139(v),142(v),43(v),63(v) 137(g),140(g) 10. BD ( 1) C 4 - C 5 1.98070 -0.68045 140(g),145(g),141(v),149(v) 84(v),54(v),144(g),146(g) 53(v),83(v) 11. BD ( 2) C 4 - C 5 1.67026 -0.23664 148(v),138(v),56(v),86(v) 12. BD ( 1) C 4 - H 11 1.98289 -0.51190 137(v),145(v),73(v),53(v) 140(g),142(g) 13. BD ( 1) C 5 - C 6 1.98085 -0.67892 147(g),142(g),144(v),150(v) 64(v),94(v),146(g),149(g) 93(v),63(v) 14. BD ( 1) C 5 - H 10 1.98314 -0.51213 140(v),147(v),63(v),83(v) 142(g),145(g) 15. BD ( 1) C 6 - C 7 1.97971 -0.67988 133(v),139(g),145(g),146(v) 74(v),44(v),43(v),150(g) 149(g),73(v) 16. BD ( 2) C 6 - C 7 1.67234 -0.23608 138(v),143(v),76(v) 17. BD ( 1) C 6 - H 9 1.98303 -0.51110 139(v),142(v),73(v),93(v) 147(g),145(g) 18. BD ( 1) C 7 - H 8 1.98186 -0.50701 137(v),145(v),43(v),83(v) 139(g),147(g) 19. BD ( 1) C 13 - C 14 1.99049 -0.73088 134(g),33(v),153(g),155(g) 154(g),133(v) 20. BD ( 2) C 13 - C 14 1.97885 -0.26406 133(v),136(v) 21. BD ( 1) C 13 - H 17 1.97892 -0.50642 154(v),135(v),151(g),33(v) 118(v) 22. BD ( 1) C 14 - H 15 1.98642 -0.51255 153(v),109(v),151(g),108(v) 23. BD ( 1) C 14 - H 16 1.98572 -0.51246 134(v),108(v),151(g) 24. CR ( 1) C 1 1.99922 -10.05171 43(v),109(v),139(v),137(v) 151(v) 25. CR ( 1) C 2 1.99900 -10.04276 54(v),94(v),140(v),147(v) 141(v),150(v) 26. CR ( 1) C 3 1.99902 -10.03417 64(v),44(v),133(v),139(v) 43(v),142(v),144(v) 27. CR ( 1) C 4 1.99910 -10.03890 74(v),54(v),137(v),145(v) 141(v),146(v) 28. CR ( 1) C 5 1.99910 -10.03826 64(v),84(v),140(v),147(v) 144(v),149(v) 29. CR ( 1) C 6 1.99910 -10.03866 74(v),94(v),139(v),142(v) 150(v),146(v),97(v) 30. CR ( 1) C 7 1.99902 -10.03213 44(v),84(v),133(v),137(v) 145(v),149(v) 31. CR ( 1) C 13 1.99910 -10.04737 119(v),36(v),151(g),154(v) 155(v) 32. CR ( 1) C 14 1.99910 -10.03911 109(v),134(v),151(g),153(v) 33. RY*( 1) C 1 0.00644 1.02199 34. RY*( 2) C 1 0.00127 1.02598 35. RY*( 3) C 1 0.00064 1.55083 36. RY*( 4) C 1 0.00050 0.76202 37. RY*( 5) C 1 0.00027 2.00466 38. RY*( 6) C 1 0.00019 1.86586 39. RY*( 7) C 1 0.00002 2.34532 40. RY*( 8) C 1 0.00001 2.02250 41. RY*( 9) C 1 0.00001 4.10674 42. RY*( 10) C 1 0.00001 1.84348 43. RY*( 1) C 2 0.00522 1.29316 44. RY*( 2) C 2 0.00427 1.09138 45. RY*( 3) C 2 0.00227 0.86165 46. RY*( 4) C 2 0.00065 1.93892 47. RY*( 5) C 2 0.00049 1.04393 48. RY*( 6) C 2 0.00022 2.40221 49. RY*( 7) C 2 0.00014 1.81767 50. RY*( 8) C 2 0.00007 2.95471 51. RY*( 9) C 2 0.00005 3.08723 52. RY*( 10) C 2 0.00002 2.82507 53. RY*( 1) C 3 0.00491 1.28901 54. RY*( 2) C 3 0.00243 0.77187 55. RY*( 3) C 3 0.00063 1.83167 56. RY*( 4) C 3 0.00046 0.82985 57. RY*( 5) C 3 0.00025 1.12092 58. RY*( 6) C 3 0.00009 2.36581 59. RY*( 7) C 3 0.00005 3.47156 60. RY*( 8) C 3 0.00001 1.77702 61. RY*( 9) C 3 0.00002 2.28001 62. RY*( 10) C 3 0.00001 2.90494 63. RY*( 1) C 4 0.00485 1.27795 64. RY*( 2) C 4 0.00292 0.71697 65. RY*( 3) C 4 0.00064 1.95113 66. RY*( 4) C 4 0.00042 0.73361 67. RY*( 5) C 4 0.00025 1.13572 68. RY*( 6) C 4 0.00010 2.37068 69. RY*( 7) C 4 0.00005 3.42416 70. RY*( 8) C 4 0.00001 2.17077 71. RY*( 9) C 4 0.00000 1.74725 72. RY*( 10) C 4 0.00001 2.96504 73. RY*( 1) C 5 0.00470 1.28282 74. RY*( 2) C 5 0.00271 0.71238 75. RY*( 3) C 5 0.00061 1.90879 76. RY*( 4) C 5 0.00047 0.76269 77. RY*( 5) C 5 0.00022 1.12976 78. RY*( 6) C 5 0.00010 2.37181 79. RY*( 7) C 5 0.00005 3.43721 80. RY*( 8) C 5 0.00001 2.13423 81. RY*( 9) C 5 0.00000 1.76782 82. RY*( 10) C 5 0.00001 2.97302 83. RY*( 1) C 6 0.00487 1.27857 84. RY*( 2) C 6 0.00294 0.71928 85. RY*( 3) C 6 0.00064 1.93705 86. RY*( 4) C 6 0.00040 0.75322 87. RY*( 5) C 6 0.00026 1.14216 88. RY*( 6) C 6 0.00010 2.37253 89. RY*( 7) C 6 0.00005 3.42815 90. RY*( 8) C 6 0.00001 2.19448 91. RY*( 9) C 6 0.00000 1.70691 92. RY*( 10) C 6 0.00001 2.97309 93. RY*( 1) C 7 0.00476 1.29534 94. RY*( 2) C 7 0.00257 0.78868 95. RY*( 3) C 7 0.00060 1.93352 96. RY*( 4) C 7 0.00041 0.75763 97. RY*( 5) C 7 0.00028 1.07575 98. RY*( 6) C 7 0.00009 2.39518 99. RY*( 7) C 7 0.00004 3.53990 100. RY*( 8) C 7 0.00003 2.31918 101. RY*( 9) C 7 0.00001 1.79542 102. RY*( 10) C 7 0.00001 2.80324 103. RY*( 1) H 8 0.00135 0.60229 104. RY*( 1) H 9 0.00088 0.56952 105. RY*( 1) H 10 0.00084 0.56840 106. RY*( 1) H 11 0.00088 0.56841 107. RY*( 1) H 12 0.00108 0.58447 108. RY*( 1) C 13 0.00413 1.18659 109. RY*( 2) C 13 0.00307 0.74853 110. RY*( 3) C 13 0.00190 0.87879 111. RY*( 4) C 13 0.00055 1.19388 112. RY*( 5) C 13 0.00011 1.76455 113. RY*( 6) C 13 0.00012 2.35677 114. RY*( 7) C 13 0.00004 2.77443 115. RY*( 8) C 13 0.00002 2.29057 116. RY*( 9) C 13 0.00000 3.25058 117. RY*( 10) C 13 0.00000 1.90450 118. RY*( 1) C 14 0.00376 1.11862 119. RY*( 2) C 14 0.00118 0.66863 120. RY*( 3) C 14 0.00016 0.63463 121. RY*( 4) C 14 0.00001 3.86945 122. RY*( 5) C 14 0.00001 1.05305 123. RY*( 6) C 14 0.00001 2.21344 124. RY*( 7) C 14 0.00001 2.04716 125. RY*( 8) C 14 0.00000 1.85182 126. RY*( 9) C 14 0.00000 1.94487 127. RY*( 10) C 14 0.00001 2.09907 128. RY*( 1) H 15 0.00096 0.62079 129. RY*( 1) H 16 0.00072 0.60594 130. RY*( 1) H 17 0.00127 0.59619 131. RY*( 1) H 18 0.00159 0.66434 132. RY*( 1) H 19 0.00147 0.66965 133. BD*( 1) C 1 - C 2 0.02501 0.41992 134. BD*( 1) C 1 - C 13 0.01948 0.43032 135. BD*( 1) C 1 - H 18 0.01476 0.44562 136. BD*( 1) C 1 - H 19 0.01368 0.44305 137. BD*( 1) C 2 - C 3 0.02166 0.59131 138. BD*( 2) C 2 - C 3 0.34202 0.04902 148(v),143(v),152(r),56(g) 135(v),134(v),55(g) 139. BD*( 1) C 2 - C 7 0.02326 0.58653 140. BD*( 1) C 3 - C 4 0.01485 0.59071 141. BD*( 1) C 3 - H 12 0.01349 0.47451 142. BD*( 1) C 4 - C 5 0.01564 0.59118 143. BD*( 2) C 4 - C 5 0.33191 0.04481 148(v),138(v),66(g),76(g) 56(v) 144. BD*( 1) C 4 - H 11 0.01209 0.48052 145. BD*( 1) C 5 - C 6 0.01581 0.58849 146. BD*( 1) C 5 - H 10 0.01225 0.48183 147. BD*( 1) C 6 - C 7 0.01460 0.59572 148. BD*( 2) C 6 - C 7 0.32230 0.04642 143(v),138(v),96(g),86(g) 152(r) 149. BD*( 1) C 6 - H 9 0.01220 0.48134 150. BD*( 1) C 7 - H 8 0.01384 0.48261 151. BD*( 1) C 13 - C 14 0.00843 0.67828 152. BD*( 2) C 13 - C 14 0.02888 0.05832 153. BD*( 1) C 13 - H 17 0.01740 0.47705 154. BD*( 1) C 14 - H 15 0.01071 0.47529 155. BD*( 1) C 14 - H 16 0.00733 0.48350 ------------------------------- Total Lewis 62.59447 ( 97.8039%) Valence non-Lewis 1.31159 ( 2.0494%) Rydberg non-Lewis 0.09394 ( 0.1468%) ------------------------------- Total unit 1 64.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-2-21\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 terminal\\0,1\C\C,1,1.52228924\C,2,1.399599112,1,120.9690839\C,3, 1.396648636,2,120.9450129,1,179.1456453,0\C,4,1.394914755,3,120.083477 8,2,0.1223197,0\C,5,1.397064076,4,119.5087497,3,0.05522952,0\C,6,1.394 412235,5,120.2077112,4,-0.01548375,0\H,7,1.087280408,6,119.9435343,5,1 79.3986307,0\H,6,1.087128439,5,120.0436986,4,179.8674181,0\H,5,1.08680 4439,6,120.2349086,7,-179.8938311,0\H,4,1.08706874,5,120.1504978,6,-17 9.8207648,0\H,3,1.088061301,4,119.6649377,5,179.9816547,0\C,1,1.508416 568,2,113.4694106,3,126.5389772,0\C,13,1.333610651,1,124.9667374,2,121 .8985144,0\H,14,1.088477033,13,121.6792495,1,0.150867,0\H,14,1.0867558 67,13,121.7942466,1,179.7803581,0\H,13,1.090643072,1,115.6086876,2,-57 .65734129,0\H,1,1.098813268,2,109.8791338,3,-111.157115,0\H,1,1.099098 19,2,108.5484098,3,4.75307063,0\\Version=ES64L-G16RevC.01\State=1-A\HF =-348.9569731\RMSD=7.779e-09\Dipole=0.0483225,0.0072812,-0.0202801\Qua drupole=1.5752187,-2.4426593,0.8674406,-0.1384278,0.4512813,-0.145399\ PG=C01 [X(C9H10)]\\@ The archive entry for this job was punched. OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 1 minutes 42.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 42.3 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 23 11:06:41 2020.