Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/515469/Gau-7950.inp" -scrdir="/scratch/webmo-13362/515469/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 7951. 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 10-Sep-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=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=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ------------------- C14H12 cis stilbene ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 8 D10 0 H 2 B13 1 A12 3 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 15 B19 16 A18 17 D17 0 H 20 B20 15 A19 16 D18 0 H 19 B21 20 A20 15 D19 0 H 18 B22 19 A21 20 D20 0 H 17 B23 18 A22 19 D21 0 H 16 B24 15 A23 20 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.34967 B2 1.47509 B3 1.40679 B4 1.39386 B5 1.39576 B6 1.39752 B7 1.39291 B8 1.08493 B9 1.087 B10 1.0867 B11 1.08693 B12 1.08775 B13 1.09034 B14 1.47509 B15 1.40679 B16 1.39386 B17 1.39576 B18 1.39752 B19 1.40717 B20 1.08493 B21 1.087 B22 1.0867 B23 1.08693 B24 1.08775 B25 1.09034 A1 131.15673 A2 118.75139 A3 121.21179 A4 120.05805 A5 119.45931 A6 120.45334 A7 119.76199 A8 120.01504 A9 120.2834 A10 119.76462 A11 119.07815 A12 115.38952 A13 131.15673 A14 118.75139 A15 121.21179 A16 120.05805 A17 119.45931 A18 117.97999 A19 119.4188 A20 119.52939 A21 120.25372 A22 120.17591 A23 119.07815 A24 115.38952 D1 150.088 D2 178.10424 D3 -1.03312 D4 -0.2369 D5 0.66272 D6 -178.99108 D7 -178.79104 D8 -179.55143 D9 179.39995 D10 -178.58624 D11 -178.83691 D12 -7.1646 D13 150.088 D14 178.10424 D15 -1.03312 D16 -0.2369 D17 1.82666 D18 177.77319 D19 179.62811 D20 179.97745 D21 179.32823 D22 -178.58624 D23 173.99848 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 1.349665 3 6 0 1.110615 0.000000 2.320455 4 6 0 0.916524 0.615034 3.570698 5 6 0 1.917325 0.610846 4.540868 6 6 0 3.131790 -0.029586 4.289713 7 6 0 3.331236 -0.668099 3.062695 8 6 0 2.334047 -0.656011 2.090240 9 1 0 2.494472 -1.169249 1.147944 10 1 0 4.266040 -1.186417 2.865062 11 1 0 3.911838 -0.041354 5.046222 12 1 0 1.745649 1.101714 5.495327 13 1 0 -0.031488 1.107190 3.776261 14 1 0 -0.984829 -0.019994 1.817172 15 6 0 1.101943 0.138516 -0.970790 16 6 0 0.986075 -0.495923 -2.221033 17 6 0 1.978540 -0.366947 -3.191203 18 6 0 3.103647 0.419952 -2.940048 19 6 0 3.221900 1.078355 -1.713030 20 6 0 2.234004 0.941992 -0.740575 21 1 0 2.329166 1.471230 0.201721 22 1 0 4.084761 1.709215 -1.515397 23 1 0 3.876137 0.528917 -3.696557 24 1 0 1.869425 -0.875394 -4.145662 25 1 0 0.106847 -1.102472 -2.426595 26 1 0 -0.979633 -0.102990 -0.467507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349665 0.000000 3 C 2.572543 1.475093 0.000000 4 C 3.737402 2.480176 1.406786 0.000000 5 C 4.966764 3.772671 2.440113 1.393861 0.000000 6 C 5.311367 4.295680 2.822056 2.416592 1.395764 7 C 4.574231 3.804992 2.434838 2.781247 2.412434 8 C 3.201129 2.535069 1.407172 2.411780 2.790011 9 H 2.984512 2.762286 2.158005 3.397547 3.874760 10 H 5.274018 4.680076 3.414805 3.868127 3.399256 11 H 6.385025 5.382260 3.908756 3.402929 2.158432 12 H 5.870237 4.631153 3.420067 2.151395 1.086930 13 H 3.935353 2.667438 2.156303 1.087750 2.151478 14 H 2.066979 1.090344 2.155129 2.663317 4.029762 15 C 1.475093 2.572543 3.294169 4.570182 5.591629 16 C 2.480176 3.737402 4.570182 5.897730 6.914873 17 C 3.772671 4.966764 5.591629 6.914873 7.793891 18 C 4.295680 5.311367 5.641048 6.871054 7.576800 19 C 3.804992 4.574231 4.678608 5.783356 6.405601 20 C 2.535069 3.201129 3.394002 4.519926 5.301281 21 H 2.762286 2.984512 2.852791 3.752151 4.442755 22 H 4.680076 5.274018 5.145941 6.091249 6.525529 23 H 5.382260 6.385025 6.643214 7.847275 8.467516 24 H 4.631153 5.870237 6.569077 7.916541 8.812889 25 H 2.667438 3.935353 4.975689 6.290703 7.399921 26 H 1.090344 2.066979 3.486040 4.518636 5.829729 6 7 8 9 10 6 C 0.000000 7 C 1.397516 0.000000 8 C 2.422083 1.392912 0.000000 9 H 3.402310 2.148859 1.084928 0.000000 10 H 2.157409 1.087001 2.148087 2.467233 0.000000 11 H 1.086701 2.159696 3.406620 4.298563 2.488793 12 H 2.157482 3.400591 3.876910 4.961627 4.301884 13 H 3.400327 3.868946 3.398132 4.297755 4.955771 14 H 4.802094 4.538699 3.390283 3.724807 5.479986 15 C 5.641048 4.678608 3.394002 2.852791 5.145941 16 C 6.871054 5.783356 4.519926 3.752151 6.091249 17 C 7.576800 6.405601 5.301281 4.442755 6.525529 18 C 7.243778 6.104799 5.201324 4.428130 6.134401 19 C 6.104799 5.086217 4.273309 3.710263 5.213285 20 C 5.201324 4.273309 3.252250 2.844589 4.654021 21 H 4.428130 3.710263 2.844589 2.809768 4.231779 22 H 6.134401 5.213285 4.654021 4.231779 5.254137 23 H 8.040304 6.886019 6.104843 5.316197 6.793323 24 H 8.571144 7.358008 6.257034 5.338474 7.415575 25 H 7.443801 6.381041 5.055843 4.299134 6.731090 26 H 6.288110 5.600470 4.222366 3.976933 6.308480 11 12 13 14 15 11 H 0.000000 12 H 2.490115 0.000000 13 H 4.299044 2.472537 0.000000 14 H 5.865541 4.716203 2.453045 0.000000 15 C 6.643214 6.569077 4.975689 3.486040 0.000000 16 C 7.847275 7.916541 6.290703 4.518636 1.406786 17 C 8.467516 8.812889 7.399921 5.829729 2.440113 18 C 8.040304 8.571144 7.443801 6.288110 2.822056 19 C 6.886019 7.358008 6.381041 5.600470 2.434838 20 C 6.104843 6.257034 5.055843 4.222366 1.407172 21 H 5.316197 5.338474 4.299134 3.976933 2.158005 22 H 6.793323 7.415575 6.731090 6.308480 3.414805 23 H 8.761431 9.452926 8.452629 7.370990 3.908756 24 H 9.452926 9.842406 8.384567 6.665873 3.420067 25 H 8.452629 8.384567 6.586135 4.513654 2.156303 26 H 7.370990 6.665873 4.513654 2.286192 2.155129 16 17 18 19 20 16 C 0.000000 17 C 1.393861 0.000000 18 C 2.416592 1.395764 0.000000 19 C 2.781247 2.412434 1.397516 0.000000 20 C 2.411780 2.790011 2.422083 1.392912 0.000000 21 H 3.397547 3.874760 3.402310 2.148859 1.084928 22 H 3.868127 3.399256 2.157409 1.087001 2.148087 23 H 3.402929 2.158432 1.086701 2.159696 3.406620 24 H 2.151395 1.086930 2.157482 3.400591 3.876910 25 H 1.087750 2.151478 3.400327 3.868946 3.398132 26 H 2.663317 4.029762 4.802094 4.538699 3.390283 21 22 23 24 25 21 H 0.000000 22 H 2.467233 0.000000 23 H 4.298563 2.488793 0.000000 24 H 4.961627 4.301884 2.490115 0.000000 25 H 4.297755 4.955771 4.299044 2.472537 0.000000 26 H 3.724807 5.479986 5.865541 4.716203 2.453045 26 26 H 0.000000 Stoichiometry C14H12 Framework group C2[X(C14H12)] Deg. of freedom 37 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164034 -0.654593 1.825382 2 6 0 0.164034 0.654593 1.825382 3 6 0 0.467319 1.579399 0.716937 4 6 0 0.164034 2.944299 0.872220 5 6 0 0.464567 3.869155 -0.126364 6 6 0 1.097135 3.451721 -1.298440 7 6 0 1.429121 2.103572 -1.457601 8 6 0 1.120603 1.178360 -0.463115 9 1 0 1.398151 0.137379 -0.591159 10 1 0 1.939528 1.771926 -2.358193 11 1 0 1.339692 4.170838 -2.076229 12 1 0 0.210950 4.916680 0.014306 13 1 0 -0.319920 3.277490 1.787629 14 1 0 0.237340 1.118185 2.809536 15 6 0 -0.467319 -1.579399 0.716937 16 6 0 -0.164034 -2.944299 0.872220 17 6 0 -0.464567 -3.869155 -0.126364 18 6 0 -1.097135 -3.451721 -1.298440 19 6 0 -1.429121 -2.103572 -1.457601 20 6 0 -1.120603 -1.178360 -0.463115 21 1 0 -1.398151 -0.137379 -0.591159 22 1 0 -1.939528 -1.771926 -2.358193 23 1 0 -1.339692 -4.170838 -2.076229 24 1 0 -0.210950 -4.916680 0.014306 25 1 0 0.319920 -3.277490 1.787629 26 1 0 -0.237340 -1.118185 2.809536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6245230 0.3850215 0.3363586 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 19 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 20 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 26 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 117 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 761.2425414525 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 4.62D-04 NBF= 117 117 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 117 117 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -540.701936646 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19711 -10.19711 -10.19207 -10.19130 -10.18868 Alpha occ. eigenvalues -- -10.18868 -10.18821 -10.18821 -10.18768 -10.18768 Alpha occ. eigenvalues -- -10.18758 -10.18758 -10.18568 -10.18568 -0.85717 Alpha occ. eigenvalues -- -0.84966 -0.79334 -0.75368 -0.74239 -0.73983 Alpha occ. eigenvalues -- -0.71066 -0.62976 -0.60505 -0.59743 -0.59169 Alpha occ. eigenvalues -- -0.54903 -0.51805 -0.49149 -0.47310 -0.46116 Alpha occ. eigenvalues -- -0.44921 -0.43857 -0.42583 -0.41707 -0.41676 Alpha occ. eigenvalues -- -0.40895 -0.38164 -0.36679 -0.36405 -0.34812 Alpha occ. eigenvalues -- -0.34137 -0.33520 -0.32942 -0.29640 -0.25550 Alpha occ. eigenvalues -- -0.25004 -0.24491 -0.20803 Alpha virt. eigenvalues -- -0.04229 -0.00312 0.00841 0.01201 0.06587 Alpha virt. eigenvalues -- 0.09388 0.09978 0.11387 0.14057 0.15039 Alpha virt. eigenvalues -- 0.16167 0.16184 0.16575 0.17564 0.17700 Alpha virt. eigenvalues -- 0.18946 0.19069 0.20313 0.21296 0.24712 Alpha virt. eigenvalues -- 0.28075 0.30252 0.30399 0.31148 0.31588 Alpha virt. eigenvalues -- 0.32771 0.33177 0.34380 0.40507 0.42699 Alpha virt. eigenvalues -- 0.43901 0.49952 0.51654 0.52762 0.52873 Alpha virt. eigenvalues -- 0.54276 0.54604 0.55286 0.56653 0.57010 Alpha virt. eigenvalues -- 0.57458 0.57921 0.58401 0.58842 0.59626 Alpha virt. eigenvalues -- 0.60210 0.60851 0.61402 0.61414 0.61774 Alpha virt. eigenvalues -- 0.62084 0.62493 0.63665 0.64156 0.65591 Alpha virt. eigenvalues -- 0.67086 0.67930 0.70250 0.71170 0.74525 Alpha virt. eigenvalues -- 0.77341 0.80144 0.83009 0.83320 0.83711 Alpha virt. eigenvalues -- 0.84036 0.84363 0.84653 0.84863 0.86380 Alpha virt. eigenvalues -- 0.88220 0.88962 0.89269 0.91090 0.91254 Alpha virt. eigenvalues -- 0.93711 0.93771 0.95237 0.98176 0.99053 Alpha virt. eigenvalues -- 0.99562 1.02635 1.02909 1.03129 1.06101 Alpha virt. eigenvalues -- 1.12567 1.12840 1.13203 1.15087 1.16460 Alpha virt. eigenvalues -- 1.19118 1.19472 1.20138 1.25985 1.26212 Alpha virt. eigenvalues -- 1.28433 1.29559 1.36502 1.42490 1.43138 Alpha virt. eigenvalues -- 1.44269 1.45193 1.45959 1.46710 1.48704 Alpha virt. eigenvalues -- 1.49033 1.49569 1.49675 1.51565 1.52022 Alpha virt. eigenvalues -- 1.55008 1.56362 1.64317 1.73077 1.76748 Alpha virt. eigenvalues -- 1.80394 1.81179 1.82731 1.87140 1.87788 Alpha virt. eigenvalues -- 1.89851 1.91127 1.91250 1.95085 1.96058 Alpha virt. eigenvalues -- 1.97541 1.99016 1.99019 2.01504 2.04746 Alpha virt. eigenvalues -- 2.05262 2.09149 2.11420 2.14468 2.14804 Alpha virt. eigenvalues -- 2.15239 2.15303 2.15847 2.20042 2.20721 Alpha virt. eigenvalues -- 2.25750 2.27938 2.29427 2.31453 2.31489 Alpha virt. eigenvalues -- 2.32165 2.32627 2.33542 2.46201 2.52933 Alpha virt. eigenvalues -- 2.55014 2.58271 2.58559 2.59613 2.59990 Alpha virt. eigenvalues -- 2.65391 2.65861 2.68448 2.72328 2.74052 Alpha virt. eigenvalues -- 2.74224 2.75132 2.75292 2.77546 2.79919 Alpha virt. eigenvalues -- 2.85681 2.89934 3.04664 3.07045 3.22114 Alpha virt. eigenvalues -- 3.41123 3.42977 4.09248 4.09281 4.10962 Alpha virt. eigenvalues -- 4.11999 4.12763 4.14831 4.18482 4.27784 Alpha virt. eigenvalues -- 4.33014 4.34905 4.38668 4.48493 4.68510 Alpha virt. eigenvalues -- 4.75527 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19711 -10.19711 -10.19207 -10.19130 -10.18868 1 1 C 1S 0.02124 -0.01869 0.70152 0.70196 -0.00043 2 2S 0.00090 -0.00083 0.03453 0.03550 0.00008 3 2PX 0.00008 -0.00006 -0.00007 0.00006 -0.00000 4 2PY 0.00009 -0.00015 -0.00034 0.00028 -0.00001 5 2PZ 0.00020 -0.00015 -0.00012 -0.00018 -0.00001 6 3S 0.00160 -0.00201 -0.00664 -0.01622 -0.00060 7 3PX -0.00046 0.00060 0.00032 -0.00027 0.00020 8 3PY -0.00036 0.00209 0.00082 -0.00171 0.00079 9 3PZ -0.00081 0.00166 0.00040 0.00337 0.00081 10 4XX -0.00031 0.00026 -0.00683 -0.00657 0.00003 11 4YY -0.00040 0.00050 -0.00662 -0.00608 -0.00001 12 4ZZ -0.00041 0.00042 -0.00674 -0.00645 -0.00001 13 4XY 0.00000 0.00005 0.00008 0.00013 -0.00000 14 4XZ -0.00006 0.00008 0.00000 0.00001 -0.00001 15 4YZ -0.00014 0.00018 0.00003 0.00012 -0.00003 16 2 C 1S 0.02124 0.01869 0.70152 -0.70196 0.00043 17 2S 0.00090 0.00083 0.03453 -0.03550 -0.00008 18 2PX -0.00008 -0.00006 0.00007 0.00006 -0.00000 19 2PY -0.00009 -0.00015 0.00034 0.00028 -0.00001 20 2PZ 0.00020 0.00015 -0.00012 0.00018 0.00001 21 3S 0.00160 0.00201 -0.00664 0.01622 0.00060 22 3PX 0.00046 0.00060 -0.00032 -0.00027 0.00020 23 3PY 0.00036 0.00209 -0.00082 -0.00171 0.00079 24 3PZ -0.00081 -0.00166 0.00040 -0.00337 -0.00081 25 4XX -0.00031 -0.00026 -0.00683 0.00657 -0.00003 26 4YY -0.00040 -0.00050 -0.00662 0.00608 0.00001 27 4ZZ -0.00041 -0.00042 -0.00674 0.00645 0.00001 28 4XY 0.00000 -0.00005 0.00008 -0.00013 0.00000 29 4XZ 0.00006 0.00008 -0.00000 0.00001 -0.00001 30 4YZ 0.00014 0.00018 -0.00003 0.00012 -0.00003 31 3 C 1S 0.70132 0.70137 -0.02137 0.01884 -0.00505 32 2S 0.03524 0.03507 -0.00119 0.00116 -0.00034 33 2PX -0.00001 -0.00002 0.00002 -0.00004 -0.00000 34 2PY -0.00000 -0.00003 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0.11255 227 23 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 228 2S 0.00000 0.00000 -0.00000 -0.00016 -0.00081 229 24 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 230 2S -0.00000 0.00000 0.00000 0.00002 -0.00000 231 25 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 232 2S 0.00000 -0.00000 -0.00000 -0.00016 0.00000 233 26 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 234 2S 0.00000 -0.00000 0.00000 0.00002 0.00000 226 227 228 229 230 226 2S 0.15412 227 23 H 1S -0.00082 0.21730 228 2S -0.00388 0.11311 0.15614 229 24 H 1S -0.00000 -0.00001 -0.00081 0.21736 230 2S -0.00018 -0.00082 -0.00390 0.11292 0.15517 231 25 H 1S 0.00000 -0.00000 -0.00000 -0.00001 -0.00089 232 2S 0.00002 -0.00000 -0.00017 -0.00082 -0.00406 233 26 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 234 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 231 232 233 234 231 25 H 1S 0.21744 232 2S 0.11378 0.16275 233 26 H 1S -0.00000 0.00052 0.21830 234 2S 0.00041 0.00466 0.11395 0.15766 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70831 3 2PX 0.58234 4 2PY 0.75561 5 2PZ 0.72407 6 3S 0.51888 7 3PX 0.43329 8 3PY 0.22398 9 3PZ 0.24182 10 4XX -0.02275 11 4YY 0.00244 12 4ZZ 0.00761 13 4XY 0.00639 14 4XZ 0.00232 15 4YZ 0.01356 16 2 C 1S 1.99186 17 2S 0.70831 18 2PX 0.58234 19 2PY 0.75561 20 2PZ 0.72407 21 3S 0.51888 22 3PX 0.43329 23 3PY 0.22398 24 3PZ 0.24182 25 4XX -0.02275 26 4YY 0.00244 27 4ZZ 0.00761 28 4XY 0.00639 29 4XZ 0.00232 30 4YZ 0.01356 31 3 C 1S 1.99196 32 2S 0.71362 33 2PX 0.60954 34 2PY 0.75051 35 2PZ 0.72063 36 3S 0.46146 37 3PX 0.32881 38 3PY 0.13314 39 3PZ 0.13604 40 4XX -0.01813 41 4YY 0.00119 42 4ZZ -0.00139 43 4XY 0.00712 44 4XZ 0.00605 45 4YZ 0.01211 46 4 C 1S 1.99190 47 2S 0.71048 48 2PX 0.60080 49 2PY 0.75254 50 2PZ 0.72160 51 3S 0.52920 52 3PX 0.39523 53 3PY 0.21203 54 3PZ 0.26060 55 4XX -0.01848 56 4YY 0.00131 57 4ZZ 0.00440 58 4XY 0.00679 59 4XZ 0.00536 60 4YZ 0.01023 61 5 C 1S 1.99189 62 2S 0.71074 63 2PX 0.60338 64 2PY 0.74604 65 2PZ 0.72736 66 3S 0.51573 67 3PX 0.37752 68 3PY 0.23431 69 3PZ 0.21406 70 4XX -0.01895 71 4YY 0.01236 72 4ZZ -0.00366 73 4XY 0.00456 74 4XZ 0.00585 75 4YZ 0.00931 76 6 C 1S 1.99188 77 2S 0.71110 78 2PX 0.60442 79 2PY 0.75110 80 2PZ 0.71968 81 3S 0.51439 82 3PX 0.37711 83 3PY 0.20311 84 3PZ 0.24695 85 4XX -0.01876 86 4YY 0.00393 87 4ZZ 0.00109 88 4XY 0.00580 89 4XZ 0.00447 90 4YZ 0.01289 91 7 C 1S 1.99189 92 2S 0.71083 93 2PX 0.60374 94 2PY 0.75551 95 2PZ 0.71690 96 3S 0.51708 97 3PX 0.38999 98 3PY 0.17547 99 3PZ 0.26201 100 4XX -0.01759 101 4YY 0.00041 102 4ZZ 0.00344 103 4XY 0.00698 104 4XZ 0.00564 105 4YZ 0.01058 106 8 C 1S 1.99195 107 2S 0.71003 108 2PX 0.60513 109 2PY 0.75258 110 2PZ 0.71949 111 3S 0.53199 112 3PX 0.37918 113 3PY 0.23724 114 3PZ 0.24011 115 4XX -0.01830 116 4YY 0.01196 117 4ZZ -0.00377 118 4XY 0.00484 119 4XZ 0.00594 120 4YZ 0.00892 121 9 H 1S 0.53191 122 2S 0.32207 123 10 H 1S 0.53337 124 2S 0.33569 125 11 H 1S 0.53339 126 2S 0.33737 127 12 H 1S 0.53345 128 2S 0.33683 129 13 H 1S 0.53339 130 2S 0.33887 131 14 H 1S 0.53376 132 2S 0.33366 133 15 C 1S 1.99196 134 2S 0.71362 135 2PX 0.60954 136 2PY 0.75051 137 2PZ 0.72063 138 3S 0.46146 139 3PX 0.32881 140 3PY 0.13314 141 3PZ 0.13604 142 4XX -0.01813 143 4YY 0.00119 144 4ZZ -0.00139 145 4XY 0.00712 146 4XZ 0.00605 147 4YZ 0.01211 148 16 C 1S 1.99190 149 2S 0.71048 150 2PX 0.60080 151 2PY 0.75254 152 2PZ 0.72160 153 3S 0.52920 154 3PX 0.39523 155 3PY 0.21203 156 3PZ 0.26060 157 4XX -0.01848 158 4YY 0.00131 159 4ZZ 0.00440 160 4XY 0.00679 161 4XZ 0.00536 162 4YZ 0.01023 163 17 C 1S 1.99189 164 2S 0.71074 165 2PX 0.60338 166 2PY 0.74604 167 2PZ 0.72736 168 3S 0.51573 169 3PX 0.37752 170 3PY 0.23431 171 3PZ 0.21406 172 4XX -0.01895 173 4YY 0.01236 174 4ZZ -0.00366 175 4XY 0.00456 176 4XZ 0.00585 177 4YZ 0.00931 178 18 C 1S 1.99188 179 2S 0.71110 180 2PX 0.60442 181 2PY 0.75110 182 2PZ 0.71968 183 3S 0.51439 184 3PX 0.37711 185 3PY 0.20311 186 3PZ 0.24695 187 4XX -0.01876 188 4YY 0.00393 189 4ZZ 0.00109 190 4XY 0.00580 191 4XZ 0.00447 192 4YZ 0.01289 193 19 C 1S 1.99189 194 2S 0.71083 195 2PX 0.60374 196 2PY 0.75551 197 2PZ 0.71690 198 3S 0.51708 199 3PX 0.38999 200 3PY 0.17547 201 3PZ 0.26201 202 4XX -0.01759 203 4YY 0.00041 204 4ZZ 0.00344 205 4XY 0.00698 206 4XZ 0.00564 207 4YZ 0.01058 208 20 C 1S 1.99195 209 2S 0.71003 210 2PX 0.60513 211 2PY 0.75258 212 2PZ 0.71949 213 3S 0.53199 214 3PX 0.37918 215 3PY 0.23724 216 3PZ 0.24011 217 4XX -0.01830 218 4YY 0.01196 219 4ZZ -0.00377 220 4XY 0.00484 221 4XZ 0.00594 222 4YZ 0.00892 223 21 H 1S 0.53191 224 2S 0.32207 225 22 H 1S 0.53337 226 2S 0.33569 227 23 H 1S 0.53339 228 2S 0.33737 229 24 H 1S 0.53345 230 2S 0.33683 231 25 H 1S 0.53339 232 2S 0.33887 233 26 H 1S 0.53376 234 2S 0.33366 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.063422 0.575269 -0.035235 0.005304 -0.000227 0.000013 2 C 0.575269 5.063422 0.381223 -0.045433 0.006066 0.000460 3 C -0.035235 0.381223 4.648236 0.514097 -0.013255 -0.033970 4 C 0.005304 -0.045433 0.514097 5.007363 0.513630 -0.034811 5 C -0.000227 0.006066 -0.013255 0.513630 4.874412 0.547436 6 C 0.000013 0.000460 -0.033970 -0.034811 0.547436 4.859668 7 C 0.000212 0.007134 -0.015721 -0.047730 -0.025526 0.544108 8 C -0.010100 -0.056401 0.533614 -0.047988 -0.045916 -0.035319 9 H 0.002720 -0.010425 -0.039837 0.006139 0.000298 0.004666 10 H -0.000000 -0.000190 0.003428 0.000873 0.004544 -0.043446 11 H -0.000000 0.000005 0.000599 0.004812 -0.043284 0.358804 12 H 0.000002 -0.000169 0.003584 -0.039588 0.357596 -0.043359 13 H 0.000335 -0.008259 -0.047914 0.354891 -0.045416 0.004904 14 H -0.035663 0.349684 -0.047742 -0.007706 0.000171 0.000007 15 C 0.381223 -0.035235 -0.007054 0.000277 -0.000008 0.000002 16 C -0.045433 0.005304 0.000277 0.000002 -0.000000 0.000000 17 C 0.006066 -0.000227 -0.000008 -0.000000 0.000000 -0.000000 18 C 0.000460 0.000013 0.000002 0.000000 -0.000000 -0.000000 19 C 0.007134 0.000212 -0.000005 -0.000003 0.000000 -0.000000 20 C -0.056401 -0.010100 -0.000872 -0.000255 0.000005 0.000031 21 H -0.010425 0.002720 0.004419 0.000281 -0.000028 -0.000030 22 H -0.000190 -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 23 H 0.000005 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 H -0.000169 0.000002 0.000000 -0.000000 0.000000 0.000000 25 H -0.008259 0.000335 0.000010 -0.000000 -0.000000 0.000000 26 H 0.349684 -0.035663 0.004783 -0.000153 0.000003 0.000000 7 8 9 10 11 12 1 C 0.000212 -0.010100 0.002720 -0.000000 -0.000000 0.000002 2 C 0.007134 -0.056401 -0.010425 -0.000190 0.000005 -0.000169 3 C -0.015721 0.533614 -0.039837 0.003428 0.000599 0.003584 4 C -0.047730 -0.047988 0.006139 0.000873 0.004812 -0.039588 5 C -0.025526 -0.045916 0.000298 0.004544 -0.043284 0.357596 6 C 0.544108 -0.035319 0.004666 -0.043446 0.358804 -0.043359 7 C 4.882080 0.515013 -0.044996 0.357150 -0.043269 0.004623 8 C 0.515013 4.995481 0.355239 -0.038780 0.004836 0.000734 9 H -0.044996 0.355239 0.578910 -0.005383 -0.000169 0.000016 10 H 0.357150 -0.038780 -0.005383 0.596553 -0.005520 -0.000189 11 H -0.043269 0.004836 -0.000169 -0.005520 0.599670 -0.005542 12 H 0.004623 0.000734 0.000016 -0.000189 -0.005542 0.598366 13 H 0.000307 0.006208 -0.000168 0.000018 -0.000179 -0.005788 14 H -0.000167 0.004870 0.000030 0.000003 -0.000000 -0.000006 15 C -0.000005 -0.000872 0.004419 -0.000001 0.000000 0.000000 16 C -0.000003 -0.000255 0.000281 -0.000000 0.000000 -0.000000 17 C 0.000000 0.000005 -0.000028 -0.000000 -0.000000 0.000000 18 C -0.000000 0.000031 -0.000030 -0.000000 -0.000000 0.000000 19 C -0.000049 -0.000245 -0.000022 0.000002 0.000000 -0.000000 20 C -0.000245 -0.006135 0.003231 0.000002 0.000000 -0.000000 21 H -0.000022 0.003231 -0.000886 0.000001 0.000000 -0.000000 22 H 0.000002 0.000002 0.000001 -0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 24 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 25 H 0.000000 -0.000004 0.000010 -0.000000 0.000000 -0.000000 26 H 0.000003 0.000017 -0.000038 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000335 -0.035663 0.381223 -0.045433 0.006066 0.000460 2 C -0.008259 0.349684 -0.035235 0.005304 -0.000227 0.000013 3 C -0.047914 -0.047742 -0.007054 0.000277 -0.000008 0.000002 4 C 0.354891 -0.007706 0.000277 0.000002 -0.000000 0.000000 5 C -0.045416 0.000171 -0.000008 -0.000000 0.000000 -0.000000 6 C 0.004904 0.000007 0.000002 0.000000 -0.000000 -0.000000 7 C 0.000307 -0.000167 -0.000005 -0.000003 0.000000 -0.000000 8 C 0.006208 0.004870 -0.000872 -0.000255 0.000005 0.000031 9 H -0.000168 0.000030 0.004419 0.000281 -0.000028 -0.000030 10 H 0.000018 0.000003 -0.000001 -0.000000 -0.000000 -0.000000 11 H -0.000179 -0.000000 0.000000 0.000000 -0.000000 -0.000000 12 H -0.005788 -0.000006 0.000000 -0.000000 0.000000 0.000000 13 H 0.607746 0.005585 0.000010 -0.000000 -0.000000 0.000000 14 H 0.005585 0.603865 0.004783 -0.000153 0.000003 0.000000 15 C 0.000010 0.004783 4.648236 0.514097 -0.013255 -0.033970 16 C -0.000000 -0.000153 0.514097 5.007363 0.513630 -0.034811 17 C -0.000000 0.000003 -0.013255 0.513630 4.874412 0.547436 18 C 0.000000 0.000000 -0.033970 -0.034811 0.547436 4.859668 19 C 0.000000 0.000003 -0.015721 -0.047730 -0.025526 0.544108 20 C -0.000004 0.000017 0.533614 -0.047988 -0.045916 -0.035319 21 H 0.000010 -0.000038 -0.039837 0.006139 0.000298 0.004666 22 H -0.000000 -0.000000 0.003428 0.000873 0.004544 -0.043446 23 H 0.000000 0.000000 0.000599 0.004812 -0.043284 0.358804 24 H -0.000000 -0.000000 0.003584 -0.039588 0.357596 -0.043359 25 H -0.000000 -0.000021 -0.047914 0.354891 -0.045416 0.004904 26 H -0.000021 -0.010108 -0.047742 -0.007706 0.000171 0.000007 19 20 21 22 23 24 1 C 0.007134 -0.056401 -0.010425 -0.000190 0.000005 -0.000169 2 C 0.000212 -0.010100 0.002720 -0.000000 -0.000000 0.000002 3 C -0.000005 -0.000872 0.004419 -0.000001 0.000000 0.000000 4 C -0.000003 -0.000255 0.000281 -0.000000 0.000000 -0.000000 5 C 0.000000 0.000005 -0.000028 -0.000000 -0.000000 0.000000 6 C -0.000000 0.000031 -0.000030 -0.000000 -0.000000 0.000000 7 C -0.000049 -0.000245 -0.000022 0.000002 0.000000 -0.000000 8 C -0.000245 -0.006135 0.003231 0.000002 0.000000 -0.000000 9 H -0.000022 0.003231 -0.000886 0.000001 0.000000 -0.000000 10 H 0.000002 0.000002 0.000001 -0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 12 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H 0.000000 -0.000004 0.000010 -0.000000 0.000000 -0.000000 14 H 0.000003 0.000017 -0.000038 -0.000000 0.000000 -0.000000 15 C -0.015721 0.533614 -0.039837 0.003428 0.000599 0.003584 16 C -0.047730 -0.047988 0.006139 0.000873 0.004812 -0.039588 17 C -0.025526 -0.045916 0.000298 0.004544 -0.043284 0.357596 18 C 0.544108 -0.035319 0.004666 -0.043446 0.358804 -0.043359 19 C 4.882080 0.515013 -0.044996 0.357150 -0.043269 0.004623 20 C 0.515013 4.995481 0.355239 -0.038780 0.004836 0.000734 21 H -0.044996 0.355239 0.578910 -0.005383 -0.000169 0.000016 22 H 0.357150 -0.038780 -0.005383 0.596553 -0.005520 -0.000189 23 H -0.043269 0.004836 -0.000169 -0.005520 0.599670 -0.005542 24 H 0.004623 0.000734 0.000016 -0.000189 -0.005542 0.598366 25 H 0.000307 0.006208 -0.000168 0.000018 -0.000179 -0.005788 26 H -0.000167 0.004870 0.000030 0.000003 -0.000000 -0.000006 25 26 1 C -0.008259 0.349684 2 C 0.000335 -0.035663 3 C 0.000010 0.004783 4 C -0.000000 -0.000153 5 C -0.000000 0.000003 6 C 0.000000 0.000000 7 C 0.000000 0.000003 8 C -0.000004 0.000017 9 H 0.000010 -0.000038 10 H -0.000000 -0.000000 11 H 0.000000 0.000000 12 H -0.000000 -0.000000 13 H -0.000000 -0.000021 14 H -0.000021 -0.010108 15 C -0.047914 -0.047742 16 C 0.354891 -0.007706 17 C -0.045416 0.000171 18 C 0.004904 0.000007 19 C 0.000307 -0.000167 20 C 0.006208 0.004870 21 H -0.000168 0.000030 22 H 0.000018 0.000003 23 H -0.000179 -0.000000 24 H -0.005788 -0.000006 25 H 0.607746 0.005585 26 H 0.005585 0.603865 Mulliken charges: 1 1 C -0.189747 2 C -0.189747 3 C 0.147342 4 C -0.184003 5 C -0.130501 6 C -0.129163 7 C -0.132898 8 C -0.177264 9 H 0.146022 10 H 0.130935 11 H 0.129238 12 H 0.129721 13 H 0.127735 14 H 0.132582 15 C 0.147342 16 C -0.184003 17 C -0.130501 18 C -0.129163 19 C -0.132898 20 C -0.177264 21 H 0.146022 22 H 0.130935 23 H 0.129238 24 H 0.129721 25 H 0.127735 26 H 0.132582 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057164 2 C -0.057164 3 C 0.147342 4 C -0.056268 5 C -0.000780 6 C 0.000075 7 C -0.001964 8 C -0.031241 15 C 0.147342 16 C -0.056268 17 C -0.000780 18 C 0.000075 19 C -0.001964 20 C -0.031241 Electronic spatial extent (au): = 3266.7456 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.1962 Tot= 0.1962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.5239 YY= -72.2102 ZZ= -74.5731 XY= -1.1618 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4215 YY= 4.8922 ZZ= 2.5293 XY= -1.1618 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 1.1963 XYY= -0.0000 XXY= 0.0000 XXZ= -9.6146 XZZ= -0.0000 YZZ= 0.0000 YYZ= -5.3974 XYZ= -12.5536 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -482.1679 YYYY= -2979.4252 ZZZZ= -748.5957 XXXY= -412.4709 XXXZ= 0.0000 YYYX= -392.2417 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -665.3465 XXZZ= -199.4693 YYZZ= -630.5207 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -108.1950 N-N= 7.612425414525D+02 E-N=-2.773872077918D+03 KE= 5.353531884443D+02 Symmetry A KE= 2.677665446647D+02 Symmetry B KE= 2.675866437797D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.197110 15.881369 2 O -10.197110 15.881034 3 O -10.192072 15.874346 4 O -10.191297 15.887620 5 O -10.188684 15.872839 6 O -10.188684 15.872806 7 O -10.188205 15.879121 8 O -10.188205 15.879118 9 O -10.187675 15.882719 10 O -10.187675 15.882665 11 O -10.187581 15.885901 12 O -10.187581 15.885799 13 O -10.185682 15.882587 14 O -10.185679 15.882192 15 O -0.857168 1.476340 16 O -0.849662 1.493310 17 O -0.793337 1.538370 18 O -0.753683 1.600181 19 O -0.742389 1.588810 20 O -0.739828 1.612644 21 O -0.710663 1.637955 22 O -0.629764 1.513909 23 O -0.605048 1.411349 24 O -0.597435 1.468626 25 O -0.591685 1.500060 26 O -0.549033 1.279833 27 O -0.518055 0.992063 28 O -0.491494 1.198268 29 O -0.473099 1.203323 30 O -0.461159 1.384743 31 O -0.449214 1.328724 32 O -0.438574 1.372314 33 O -0.425830 1.295577 34 O -0.417074 1.238110 35 O -0.416759 1.210278 36 O -0.408951 1.381298 37 O -0.381645 1.303161 38 O -0.366794 0.991959 39 O -0.364047 0.992020 40 O -0.348123 1.451079 41 O -0.341368 1.381386 42 O -0.335205 1.392942 43 O -0.329419 1.424457 44 O -0.296399 1.081975 45 O -0.255502 1.124699 46 O -0.250037 1.116136 47 O -0.244912 1.137597 48 O -0.208031 1.222984 49 V -0.042286 1.315333 50 V -0.003115 1.318522 51 V 0.008410 1.387813 52 V 0.012011 1.423149 53 V 0.065872 1.490722 54 V 0.093881 0.960420 55 V 0.099782 0.939053 56 V 0.113870 1.002411 57 V 0.140571 0.987262 58 V 0.150385 1.033130 59 V 0.161671 1.124727 60 V 0.161843 1.079541 61 V 0.165749 1.549688 62 V 0.175639 1.412452 63 V 0.177000 1.278550 64 V 0.189462 1.180140 65 V 0.190694 1.157139 66 V 0.203126 1.407517 67 V 0.212961 1.318046 68 V 0.247120 1.936512 69 V 0.280748 1.727667 70 V 0.302522 1.682825 71 V 0.303986 1.469609 72 V 0.311485 1.565831 73 V 0.315876 1.589530 74 V 0.327713 1.581449 75 V 0.331766 1.643976 76 V 0.343798 1.744282 77 V 0.405074 1.873646 78 V 0.426988 1.871930 79 V 0.439008 1.552507 80 V 0.499518 1.899476 81 V 0.516540 2.201962 82 V 0.527618 1.883782 83 V 0.528734 2.218388 84 V 0.542763 2.081377 85 V 0.546038 2.155136 86 V 0.552861 2.104755 87 V 0.566532 1.995103 88 V 0.570095 2.227577 89 V 0.574580 2.144670 90 V 0.579206 2.212429 91 V 0.584011 2.101732 92 V 0.588419 2.289999 93 V 0.596259 2.035360 94 V 0.602099 2.294587 95 V 0.608510 2.129968 96 V 0.614019 1.978798 97 V 0.614139 2.081657 98 V 0.617737 2.098574 99 V 0.620838 2.053293 100 V 0.624930 2.016378 101 V 0.636655 2.132052 102 V 0.641557 2.162559 103 V 0.655908 2.237988 104 V 0.670857 2.166550 105 V 0.679298 2.227568 106 V 0.702505 2.241152 107 V 0.711702 2.325928 108 V 0.745254 2.301525 109 V 0.773413 2.295473 110 V 0.801444 2.316905 111 V 0.830092 2.637772 112 V 0.833205 2.818524 113 V 0.837115 2.891697 114 V 0.840360 2.710125 115 V 0.843630 2.712275 116 V 0.846529 2.683100 117 V 0.848634 2.621237 118 V 0.863797 2.593939 119 V 0.882203 2.571113 120 V 0.889617 2.514494 121 V 0.892687 2.706859 122 V 0.910901 2.533770 123 V 0.912541 2.564950 124 V 0.937110 2.534995 125 V 0.937715 2.607298 126 V 0.952366 2.641968 127 V 0.981765 2.352801 128 V 0.990528 2.333368 129 V 0.995624 2.411491 130 V 1.026348 2.620775 131 V 1.029093 2.536921 132 V 1.031286 2.142984 133 V 1.061015 2.296136 134 V 1.125672 2.244104 135 V 1.128397 2.323762 136 V 1.132032 2.263804 137 V 1.150866 2.345172 138 V 1.164603 2.371908 139 V 1.191176 2.442131 140 V 1.194725 2.321299 141 V 1.201379 2.385537 142 V 1.259851 2.463044 143 V 1.262116 2.404042 144 V 1.284327 2.445878 145 V 1.295587 2.438050 146 V 1.365022 2.661994 147 V 1.424902 2.548216 148 V 1.431376 2.581297 149 V 1.442693 2.572493 150 V 1.451928 2.618978 151 V 1.459592 2.634041 152 V 1.467096 2.578201 153 V 1.487039 2.658600 154 V 1.490332 2.654574 155 V 1.495688 2.670974 156 V 1.496752 2.669870 157 V 1.515650 2.689106 158 V 1.520222 2.696750 159 V 1.550082 2.728894 160 V 1.563618 2.750277 161 V 1.643170 2.768286 162 V 1.730774 3.016791 163 V 1.767476 3.084406 164 V 1.803936 3.168291 165 V 1.811791 3.150492 166 V 1.827312 3.240124 167 V 1.871400 3.022632 168 V 1.877879 3.054426 169 V 1.898507 3.330740 170 V 1.911266 3.314877 171 V 1.912502 3.133721 172 V 1.950855 3.275298 173 V 1.960582 3.319179 174 V 1.975406 3.466292 175 V 1.990157 3.494853 176 V 1.990195 3.262558 177 V 2.015036 3.460710 178 V 2.047460 3.611358 179 V 2.052616 3.612630 180 V 2.091487 3.662799 181 V 2.114200 3.433457 182 V 2.144677 3.532817 183 V 2.148042 3.490783 184 V 2.152395 3.374054 185 V 2.153025 3.428621 186 V 2.158472 3.528559 187 V 2.200420 3.503260 188 V 2.207210 3.463426 189 V 2.257504 3.568879 190 V 2.279378 3.648778 191 V 2.294275 3.546503 192 V 2.314534 3.601814 193 V 2.314888 3.563590 194 V 2.321654 3.603138 195 V 2.326267 3.696562 196 V 2.335418 3.647410 197 V 2.462013 3.781230 198 V 2.529330 3.990739 199 V 2.550141 3.910544 200 V 2.582710 4.018101 201 V 2.585593 4.159810 202 V 2.596132 4.183509 203 V 2.599897 4.119781 204 V 2.653905 4.189612 205 V 2.658605 3.943272 206 V 2.684480 4.285035 207 V 2.723280 4.391721 208 V 2.740516 4.327547 209 V 2.742236 4.537578 210 V 2.751323 4.510227 211 V 2.752922 4.540043 212 V 2.775464 4.487559 213 V 2.799185 4.567138 214 V 2.856813 4.411547 215 V 2.899335 4.742560 216 V 3.046644 4.827222 217 V 3.070452 4.962627 218 V 3.221138 5.257084 219 V 3.411225 5.255574 220 V 3.429771 5.266717 221 V 4.092477 10.200237 222 V 4.092812 10.207410 223 V 4.109624 10.227261 224 V 4.119992 10.198945 225 V 4.127629 10.201085 226 V 4.148307 10.233143 227 V 4.184815 10.177172 228 V 4.277843 10.147236 229 V 4.330141 10.145288 230 V 4.349046 10.164361 231 V 4.386682 10.184715 232 V 4.484931 10.085163 233 V 4.685104 10.412471 234 V 4.755269 10.356108 Total kinetic energy from orbitals= 5.353531884443D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/515469/Gau-7951.EIn" output file "/scratch/webmo-13362/515469/Gau-7951.EOu" message file "/scratch/webmo-13362/515469/Gau-7951.EMs" fchk file "/scratch/webmo-13362/515469/Gau-7951.EFC" mat. el file "/scratch/webmo-13362/515469/Gau-7951.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/515469/Gau-7951.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 80 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 80 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 80 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 202 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 202 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 202 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 240 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 26 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 54 to matrix element file. Write BOND TYPES from file 0 offset 0 length 54 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 26 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 26 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 26 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 26 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 26 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 104 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 26 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 26 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 26 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 26 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 26 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 26 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 26 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 78 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 78 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 27495 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 27495 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 27495 length 27495 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 27495 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 54756 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 82485 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 234 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 54756 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 27495 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 27495 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 27495 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 27495 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C14H12 cis stilbene NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.19166 2 C 1 s Val( 2s) 0.95585 -0.08530 3 C 1 s Ryd( 3s) 0.00103 1.14246 4 C 1 s Ryd( 4s) 0.00007 4.11041 5 C 1 px Val( 2p) 1.01074 -0.09166 6 C 1 px Ryd( 3p) 0.00140 0.64056 7 C 1 py Val( 2p) 1.09064 0.00290 8 C 1 py Ryd( 3p) 0.00353 0.80569 9 C 1 pz Val( 2p) 1.14360 -0.03283 10 C 1 pz Ryd( 3p) 0.00455 1.03687 11 C 1 dxy Ryd( 3d) 0.00074 2.07972 12 C 1 dxz Ryd( 3d) 0.00018 1.89074 13 C 1 dyz Ryd( 3d) 0.00095 2.33729 14 C 1 dx2y2 Ryd( 3d) 0.00067 2.29525 15 C 1 dz2 Ryd( 3d) 0.00097 2.24211 16 C 2 s Cor( 1s) 2.00000 -10.19166 17 C 2 s Val( 2s) 0.95585 -0.08530 18 C 2 s Ryd( 3s) 0.00103 1.14246 19 C 2 s Ryd( 4s) 0.00007 4.11041 20 C 2 px Val( 2p) 1.01074 -0.09166 21 C 2 px Ryd( 3p) 0.00140 0.64056 22 C 2 py Val( 2p) 1.09064 0.00290 23 C 2 py Ryd( 3p) 0.00353 0.80569 24 C 2 pz Val( 2p) 1.14360 -0.03283 25 C 2 pz Ryd( 3p) 0.00455 1.03687 26 C 2 dxy Ryd( 3d) 0.00074 2.07972 27 C 2 dxz Ryd( 3d) 0.00018 1.89074 28 C 2 dyz Ryd( 3d) 0.00095 2.33729 29 C 2 dx2y2 Ryd( 3d) 0.00067 2.29525 30 C 2 dz2 Ryd( 3d) 0.00097 2.24211 31 C 3 s Cor( 1s) 2.00000 -10.19706 32 C 3 s Val( 2s) 0.88938 -0.05256 33 C 3 s Ryd( 3s) 0.00032 1.05960 34 C 3 s Ryd( 4s) 0.00008 4.30808 35 C 3 px Val( 2p) 1.02620 -0.07501 36 C 3 px Ryd( 3p) 0.00117 0.77545 37 C 3 py Val( 2p) 1.08281 -0.00843 38 C 3 py Ryd( 3p) 0.00507 1.10394 39 C 3 pz Val( 2p) 1.06969 -0.01831 40 C 3 pz Ryd( 3p) 0.00411 1.07236 41 C 3 dxy Ryd( 3d) 0.00061 2.04910 42 C 3 dxz Ryd( 3d) 0.00060 2.20918 43 C 3 dyz Ryd( 3d) 0.00074 2.36593 44 C 3 dx2y2 Ryd( 3d) 0.00064 2.29259 45 C 3 dz2 Ryd( 3d) 0.00063 2.25149 46 C 4 s Cor( 1s) 2.00000 -10.18776 47 C 4 s Val( 2s) 0.95813 -0.08124 48 C 4 s Ryd( 3s) 0.00050 1.23331 49 C 4 s Ryd( 4s) 0.00007 4.07097 50 C 4 px Val( 2p) 1.03388 -0.08700 51 C 4 px Ryd( 3p) 0.00143 0.73617 52 C 4 py Val( 2p) 1.06240 0.00441 53 C 4 py Ryd( 3p) 0.00329 0.76104 54 C 4 pz Val( 2p) 1.14865 -0.04508 55 C 4 pz Ryd( 3p) 0.00398 1.02404 56 C 4 dxy Ryd( 3d) 0.00059 2.04634 57 C 4 dxz Ryd( 3d) 0.00072 2.04528 58 C 4 dyz Ryd( 3d) 0.00076 2.34067 59 C 4 dx2y2 Ryd( 3d) 0.00060 2.27339 60 C 4 dz2 Ryd( 3d) 0.00073 2.10358 61 C 5 s Cor( 1s) 2.00000 -10.18835 62 C 5 s Val( 2s) 0.96629 -0.08765 63 C 5 s Ryd( 3s) 0.00050 1.31169 64 C 5 s Ryd( 4s) 0.00005 3.96499 65 C 5 px Val( 2p) 1.01803 -0.07884 66 C 5 px Ryd( 3p) 0.00136 0.66535 67 C 5 py Val( 2p) 1.18467 -0.03668 68 C 5 py Ryd( 3p) 0.00494 1.09700 69 C 5 pz Val( 2p) 1.05214 -0.01050 70 C 5 pz Ryd( 3p) 0.00353 0.69540 71 C 5 dxy Ryd( 3d) 0.00052 1.93572 72 C 5 dxz Ryd( 3d) 0.00061 2.19323 73 C 5 dyz Ryd( 3d) 0.00072 2.28652 74 C 5 dx2y2 Ryd( 3d) 0.00087 2.13332 75 C 5 dz2 Ryd( 3d) 0.00075 2.20691 76 C 6 s Cor( 1s) 2.00000 -10.18824 77 C 6 s Val( 2s) 0.96909 -0.08981 78 C 6 s Ryd( 3s) 0.00043 1.30296 79 C 6 s Ryd( 4s) 0.00005 3.97105 80 C 6 px Val( 2p) 1.01780 -0.07803 81 C 6 px Ryd( 3p) 0.00151 0.66354 82 C 6 py Val( 2p) 1.11691 -0.01398 83 C 6 py Ryd( 3p) 0.00431 0.88372 84 C 6 pz Val( 2p) 1.11742 -0.03387 85 C 6 pz Ryd( 3p) 0.00386 0.90354 86 C 6 dxy Ryd( 3d) 0.00053 2.01825 87 C 6 dxz Ryd( 3d) 0.00060 2.11433 88 C 6 dyz Ryd( 3d) 0.00099 2.25096 89 C 6 dx2y2 Ryd( 3d) 0.00070 2.21913 90 C 6 dz2 Ryd( 3d) 0.00064 2.13720 91 C 7 s Cor( 1s) 2.00000 -10.18765 92 C 7 s Val( 2s) 0.96666 -0.08733 93 C 7 s Ryd( 3s) 0.00050 1.29413 94 C 7 s Ryd( 4s) 0.00005 3.98579 95 C 7 px Val( 2p) 1.04113 -0.08415 96 C 7 px Ryd( 3p) 0.00160 0.73960 97 C 7 py Val( 2p) 1.07082 0.00295 98 C 7 py Ryd( 3p) 0.00405 0.74832 99 C 7 pz Val( 2p) 1.14180 -0.04223 100 C 7 pz Ryd( 3p) 0.00420 0.98008 101 C 7 dxy Ryd( 3d) 0.00063 2.05111 102 C 7 dxz Ryd( 3d) 0.00076 2.06233 103 C 7 dyz Ryd( 3d) 0.00079 2.29929 104 C 7 dx2y2 Ryd( 3d) 0.00060 2.25652 105 C 7 dz2 Ryd( 3d) 0.00070 2.09328 106 C 8 s Cor( 1s) 2.00000 -10.18570 107 C 8 s Val( 2s) 0.95898 -0.07800 108 C 8 s Ryd( 3s) 0.00060 1.22783 109 C 8 s Ryd( 4s) 0.00006 4.13021 110 C 8 px Val( 2p) 1.01425 -0.07483 111 C 8 px Ryd( 3p) 0.00145 0.72011 112 C 8 py Val( 2p) 1.19089 -0.03715 113 C 8 py Ryd( 3p) 0.00456 1.13779 114 C 8 pz Val( 2p) 1.03800 -0.00748 115 C 8 pz Ryd( 3p) 0.00288 0.72693 116 C 8 dxy Ryd( 3d) 0.00056 1.96632 117 C 8 dxz Ryd( 3d) 0.00062 2.21423 118 C 8 dyz Ryd( 3d) 0.00070 2.30836 119 C 8 dx2y2 Ryd( 3d) 0.00084 2.13765 120 C 8 dz2 Ryd( 3d) 0.00072 2.20618 121 H 9 s Val( 1s) 0.75181 0.12203 122 H 9 s Ryd( 2s) 0.00093 0.65552 123 H 10 s Val( 1s) 0.76045 0.11156 124 H 10 s Ryd( 2s) 0.00084 0.57995 125 H 11 s Val( 1s) 0.76190 0.11020 126 H 11 s Ryd( 2s) 0.00081 0.57775 127 H 12 s Val( 1s) 0.76100 0.10997 128 H 12 s Ryd( 2s) 0.00085 0.57811 129 H 13 s Val( 1s) 0.76378 0.10632 130 H 13 s Ryd( 2s) 0.00106 0.58877 131 H 14 s Val( 1s) 0.76343 0.10261 132 H 14 s Ryd( 2s) 0.00126 0.62675 133 C 15 s Cor( 1s) 2.00000 -10.19706 134 C 15 s Val( 2s) 0.88938 -0.05256 135 C 15 s Ryd( 3s) 0.00032 1.05960 136 C 15 s Ryd( 4s) 0.00008 4.30808 137 C 15 px Val( 2p) 1.02620 -0.07501 138 C 15 px Ryd( 3p) 0.00117 0.77545 139 C 15 py Val( 2p) 1.08281 -0.00843 140 C 15 py Ryd( 3p) 0.00507 1.10394 141 C 15 pz Val( 2p) 1.06969 -0.01831 142 C 15 pz Ryd( 3p) 0.00411 1.07236 143 C 15 dxy Ryd( 3d) 0.00061 2.04910 144 C 15 dxz Ryd( 3d) 0.00060 2.20918 145 C 15 dyz Ryd( 3d) 0.00074 2.36593 146 C 15 dx2y2 Ryd( 3d) 0.00064 2.29259 147 C 15 dz2 Ryd( 3d) 0.00063 2.25149 148 C 16 s Cor( 1s) 2.00000 -10.18776 149 C 16 s Val( 2s) 0.95813 -0.08124 150 C 16 s Ryd( 3s) 0.00050 1.23331 151 C 16 s Ryd( 4s) 0.00007 4.07097 152 C 16 px Val( 2p) 1.03388 -0.08700 153 C 16 px Ryd( 3p) 0.00143 0.73617 154 C 16 py Val( 2p) 1.06240 0.00441 155 C 16 py Ryd( 3p) 0.00329 0.76104 156 C 16 pz Val( 2p) 1.14865 -0.04508 157 C 16 pz Ryd( 3p) 0.00398 1.02404 158 C 16 dxy Ryd( 3d) 0.00059 2.04634 159 C 16 dxz Ryd( 3d) 0.00072 2.04528 160 C 16 dyz Ryd( 3d) 0.00076 2.34067 161 C 16 dx2y2 Ryd( 3d) 0.00060 2.27339 162 C 16 dz2 Ryd( 3d) 0.00073 2.10358 163 C 17 s Cor( 1s) 2.00000 -10.18835 164 C 17 s Val( 2s) 0.96629 -0.08765 165 C 17 s Ryd( 3s) 0.00050 1.31169 166 C 17 s Ryd( 4s) 0.00005 3.96499 167 C 17 px Val( 2p) 1.01803 -0.07884 168 C 17 px Ryd( 3p) 0.00136 0.66535 169 C 17 py Val( 2p) 1.18467 -0.03668 170 C 17 py Ryd( 3p) 0.00494 1.09700 171 C 17 pz Val( 2p) 1.05214 -0.01050 172 C 17 pz Ryd( 3p) 0.00353 0.69540 173 C 17 dxy Ryd( 3d) 0.00052 1.93572 174 C 17 dxz Ryd( 3d) 0.00061 2.19323 175 C 17 dyz Ryd( 3d) 0.00072 2.28652 176 C 17 dx2y2 Ryd( 3d) 0.00087 2.13332 177 C 17 dz2 Ryd( 3d) 0.00075 2.20691 178 C 18 s Cor( 1s) 2.00000 -10.18824 179 C 18 s Val( 2s) 0.96909 -0.08981 180 C 18 s Ryd( 3s) 0.00043 1.30296 181 C 18 s Ryd( 4s) 0.00005 3.97105 182 C 18 px Val( 2p) 1.01780 -0.07803 183 C 18 px Ryd( 3p) 0.00151 0.66354 184 C 18 py Val( 2p) 1.11691 -0.01398 185 C 18 py Ryd( 3p) 0.00431 0.88372 186 C 18 pz Val( 2p) 1.11742 -0.03387 187 C 18 pz Ryd( 3p) 0.00386 0.90354 188 C 18 dxy Ryd( 3d) 0.00053 2.01825 189 C 18 dxz Ryd( 3d) 0.00060 2.11433 190 C 18 dyz Ryd( 3d) 0.00099 2.25096 191 C 18 dx2y2 Ryd( 3d) 0.00070 2.21913 192 C 18 dz2 Ryd( 3d) 0.00064 2.13720 193 C 19 s Cor( 1s) 2.00000 -10.18765 194 C 19 s Val( 2s) 0.96666 -0.08733 195 C 19 s Ryd( 3s) 0.00050 1.29413 196 C 19 s Ryd( 4s) 0.00005 3.98579 197 C 19 px Val( 2p) 1.04113 -0.08415 198 C 19 px Ryd( 3p) 0.00160 0.73960 199 C 19 py Val( 2p) 1.07082 0.00295 200 C 19 py Ryd( 3p) 0.00405 0.74832 201 C 19 pz Val( 2p) 1.14180 -0.04223 202 C 19 pz Ryd( 3p) 0.00420 0.98008 203 C 19 dxy Ryd( 3d) 0.00063 2.05111 204 C 19 dxz Ryd( 3d) 0.00076 2.06233 205 C 19 dyz Ryd( 3d) 0.00079 2.29929 206 C 19 dx2y2 Ryd( 3d) 0.00060 2.25652 207 C 19 dz2 Ryd( 3d) 0.00070 2.09328 208 C 20 s Cor( 1s) 2.00000 -10.18570 209 C 20 s Val( 2s) 0.95898 -0.07800 210 C 20 s Ryd( 3s) 0.00060 1.22783 211 C 20 s Ryd( 4s) 0.00006 4.13021 212 C 20 px Val( 2p) 1.01425 -0.07483 213 C 20 px Ryd( 3p) 0.00145 0.72011 214 C 20 py Val( 2p) 1.19089 -0.03715 215 C 20 py Ryd( 3p) 0.00456 1.13779 216 C 20 pz Val( 2p) 1.03800 -0.00748 217 C 20 pz Ryd( 3p) 0.00288 0.72693 218 C 20 dxy Ryd( 3d) 0.00056 1.96632 219 C 20 dxz Ryd( 3d) 0.00062 2.21423 220 C 20 dyz Ryd( 3d) 0.00070 2.30836 221 C 20 dx2y2 Ryd( 3d) 0.00084 2.13765 222 C 20 dz2 Ryd( 3d) 0.00072 2.20618 223 H 21 s Val( 1s) 0.75181 0.12203 224 H 21 s Ryd( 2s) 0.00093 0.65552 225 H 22 s Val( 1s) 0.76045 0.11156 226 H 22 s Ryd( 2s) 0.00084 0.57995 227 H 23 s Val( 1s) 0.76190 0.11020 228 H 23 s Ryd( 2s) 0.00081 0.57775 229 H 24 s Val( 1s) 0.76100 0.10997 230 H 24 s Ryd( 2s) 0.00085 0.57811 231 H 25 s Val( 1s) 0.76378 0.10632 232 H 25 s Ryd( 2s) 0.00106 0.58877 233 H 26 s Val( 1s) 0.76343 0.10261 234 H 26 s Ryd( 2s) 0.00126 0.62675 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.21490 2.00000 4.20083 0.01408 6.21490 C 2 -0.21490 2.00000 4.20083 0.01408 6.21490 C 3 -0.08204 2.00000 4.06807 0.01397 6.08204 C 4 -0.21574 2.00000 4.20306 0.01268 6.21574 C 5 -0.23499 2.00000 4.22113 0.01386 6.23499 C 6 -0.23483 2.00000 4.22121 0.01363 6.23483 C 7 -0.23429 2.00000 4.22042 0.01388 6.23429 C 8 -0.21510 2.00000 4.20211 0.01299 6.21510 H 9 0.24726 0.00000 0.75181 0.00093 0.75274 H 10 0.23871 0.00000 0.76045 0.00084 0.76129 H 11 0.23729 0.00000 0.76190 0.00081 0.76271 H 12 0.23815 0.00000 0.76100 0.00085 0.76185 H 13 0.23516 0.00000 0.76378 0.00106 0.76484 H 14 0.23531 0.00000 0.76343 0.00126 0.76469 C 15 -0.08204 2.00000 4.06807 0.01397 6.08204 C 16 -0.21574 2.00000 4.20306 0.01268 6.21574 C 17 -0.23499 2.00000 4.22113 0.01386 6.23499 C 18 -0.23483 2.00000 4.22121 0.01363 6.23483 C 19 -0.23429 2.00000 4.22042 0.01388 6.23429 C 20 -0.21510 2.00000 4.20211 0.01299 6.21510 H 21 0.24726 0.00000 0.75181 0.00093 0.75274 H 22 0.23871 0.00000 0.76045 0.00084 0.76129 H 23 0.23729 0.00000 0.76190 0.00081 0.76271 H 24 0.23815 0.00000 0.76100 0.00085 0.76185 H 25 0.23516 0.00000 0.76378 0.00106 0.76484 H 26 0.23531 0.00000 0.76343 0.00126 0.76469 ==================================================================== * Total * 0.00000 27.99995 67.79840 0.20165 96.00000 Natural Population --------------------------------------------------------- Core 27.99995 ( 99.9998% of 28) Valence 67.79840 ( 99.7035% of 68) Natural Minimal Basis 95.79835 ( 99.7899% of 96) Natural Rydberg Basis 0.20165 ( 0.2101% of 96) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.96)2p( 3.24)3p( 0.01) C 2 [core]2s( 0.96)2p( 3.24)3p( 0.01) C 3 [core]2s( 0.89)2p( 3.18)3p( 0.01) C 4 [core]2s( 0.96)2p( 3.24)3p( 0.01) C 5 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 6 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 7 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 8 [core]2s( 0.96)2p( 3.24)3p( 0.01) H 9 1s( 0.75) H 10 1s( 0.76) H 11 1s( 0.76) H 12 1s( 0.76) H 13 1s( 0.76) H 14 1s( 0.76) C 15 [core]2s( 0.89)2p( 3.18)3p( 0.01) C 16 [core]2s( 0.96)2p( 3.24)3p( 0.01) C 17 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 18 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 19 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 20 [core]2s( 0.96)2p( 3.24)3p( 0.01) H 21 1s( 0.75) H 22 1s( 0.76) H 23 1s( 0.76) H 24 1s( 0.76) H 25 1s( 0.76) H 26 1s( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 89.37615 6.62385 14 28 0 6 6 7 2 2 1.67 92.07137 3.92863 14 32 0 2 2 7 3 2 1.66 92.07137 3.92863 14 32 0 2 2 7 4 2 1.65 92.07137 3.92863 14 32 0 2 2 7 5 2 1.63 93.30676 2.69324 14 34 0 0 0 7 6 2 1.62 93.30676 2.69324 14 34 0 0 0 7 7 2 1.63 93.30676 2.69324 14 34 0 0 0 7 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 27.99995 (100.000% of 28) Valence Lewis 65.30682 ( 96.039% of 68) ================== ============================= Total Lewis 93.30676 ( 97.195% of 96) ----------------------------------------------------- Valence non-Lewis 2.55523 ( 2.662% of 96) Rydberg non-Lewis 0.13801 ( 0.144% of 96) ================== ============================= Total non-Lewis 2.69324 ( 2.805% of 96) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) C 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) C 16 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) C 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1) C 18 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 1) C 19 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1) C 20 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.98311) BD ( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 39.21%)p 1.55( 60.73%)d 0.00( 0.06%) 0.0000 0.6259 -0.0183 -0.0001 0.1873 0.0106 0.7545 0.0229 -0.0432 0.0196 0.0105 -0.0004 -0.0033 -0.0200 -0.0101 ( 50.00%) 0.7071* C 2 s( 39.21%)p 1.55( 60.73%)d 0.00( 0.06%) 0.0000 0.6259 -0.0183 -0.0001 -0.1873 -0.0106 -0.7545 -0.0229 -0.0432 0.0196 0.0105 0.0004 0.0033 -0.0200 -0.0101 16. (1.90340) BD ( 2) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0033 0.0005 -0.0002 0.9686 -0.0141 -0.2449 0.0058 -0.0316 -0.0013 0.0204 -0.0024 0.0009 0.0111 0.0006 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 -0.0033 -0.0005 0.0002 0.9686 -0.0141 -0.2449 0.0058 0.0316 0.0013 -0.0204 -0.0024 0.0009 -0.0111 -0.0006 17. (1.97705) BD ( 1) C 1- C 15 ( 48.89%) 0.6992* C 1 s( 34.02%)p 1.94( 65.92%)d 0.00( 0.06%) 0.0000 0.5833 -0.0014 -0.0022 -0.1452 -0.0050 -0.4841 -0.0094 -0.6354 0.0045 0.0062 0.0057 0.0180 -0.0087 0.0112 ( 51.11%) 0.7149* C 15 s( 32.13%)p 2.11( 67.83%)d 0.00( 0.05%) 0.0000 0.5668 0.0013 0.0010 0.1790 -0.0039 0.5371 -0.0108 0.5980 0.0000 0.0037 0.0078 0.0166 -0.0080 0.0074 18. (1.97358) BD ( 1) C 1- H 26 ( 61.72%) 0.7856* C 1 s( 26.73%)p 2.74( 73.19%)d 0.00( 0.08%) 0.0000 0.5167 0.0171 0.0021 -0.0695 -0.0016 -0.3670 0.0096 0.7696 -0.0064 0.0024 -0.0022 -0.0179 -0.0070 0.0212 ( 38.28%) 0.6187* H 26 s(100.00%) 1.0000 0.0020 19. (1.97705) BD ( 1) C 2- C 3 ( 48.89%) 0.6992* C 2 s( 34.02%)p 1.94( 65.92%)d 0.00( 0.06%) 0.0000 0.5833 -0.0014 -0.0022 0.1452 0.0050 0.4841 0.0094 -0.6354 0.0045 0.0062 -0.0057 -0.0180 -0.0087 0.0112 ( 51.11%) 0.7149* C 3 s( 32.13%)p 2.11( 67.83%)d 0.00( 0.05%) 0.0000 0.5668 0.0013 0.0010 -0.1790 0.0039 -0.5371 0.0108 0.5980 0.0000 0.0037 -0.0078 -0.0166 -0.0080 0.0074 20. (1.97358) BD ( 1) C 2- H 14 ( 61.72%) 0.7856* C 2 s( 26.73%)p 2.74( 73.19%)d 0.00( 0.08%) 0.0000 0.5167 0.0171 0.0021 0.0695 0.0016 0.3670 -0.0096 0.7696 -0.0064 0.0024 0.0022 0.0179 -0.0070 0.0212 ( 38.28%) 0.6187* H 14 s(100.00%) 1.0000 0.0020 21. (1.97526) BD ( 1) C 3- C 4 ( 51.05%) 0.7145* C 3 s( 33.57%)p 1.98( 66.38%)d 0.00( 0.05%) 0.0000 0.5794 -0.0025 -0.0004 -0.1726 -0.0099 0.7888 0.0021 0.1076 0.0124 -0.0080 -0.0037 0.0043 -0.0185 -0.0086 ( 48.95%) 0.6996* C 4 s( 35.38%)p 1.82( 64.56%)d 0.00( 0.07%) 0.0000 0.5948 -0.0043 -0.0027 0.1780 -0.0064 -0.7802 -0.0115 -0.0691 0.0163 -0.0100 -0.0042 0.0049 -0.0205 -0.0097 22. (1.63546) BD ( 2) C 3- C 4 ( 50.36%) 0.7097* C 3 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0092 0.0028 0.0000 -0.8995 0.0040 -0.1476 0.0059 -0.4107 0.0027 -0.0149 0.0024 -0.0062 0.0035 0.0033 ( 49.64%) 0.7045* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0002 0.0004 0.0001 -0.8922 0.0056 -0.1667 0.0028 -0.4192 0.0027 0.0116 0.0070 0.0074 -0.0089 0.0078 23. (1.97430) BD ( 1) C 3- C 8 ( 51.15%) 0.7152* C 3 s( 34.23%)p 1.92( 65.72%)d 0.00( 0.05%) 0.0000 0.5851 -0.0005 -0.0008 0.3586 0.0065 -0.2586 -0.0156 -0.6793 0.0016 -0.0055 -0.0156 0.0081 -0.0001 0.0125 ( 48.85%) 0.6989* C 8 s( 35.01%)p 1.85( 64.92%)d 0.00( 0.07%) 0.0000 0.5917 -0.0048 -0.0026 -0.3888 -0.0011 0.2083 -0.0161 0.6739 0.0157 -0.0070 -0.0189 0.0099 -0.0001 0.0126 24. (1.98088) BD ( 1) C 4- C 5 ( 50.16%) 0.7082* C 4 s( 35.85%)p 1.79( 64.08%)d 0.00( 0.06%) 0.0000 0.5987 -0.0115 0.0000 0.1632 -0.0089 0.5433 0.0343 -0.5636 0.0070 0.0048 -0.0093 -0.0187 -0.0095 0.0085 ( 49.84%) 0.7060* C 5 s( 35.48%)p 1.82( 64.45%)d 0.00( 0.07%) 0.0000 0.5956 -0.0085 -0.0005 -0.1843 -0.0164 -0.5173 0.0127 0.5845 0.0297 0.0044 -0.0084 -0.0197 -0.0119 0.0060 25. (1.98295) BD ( 1) C 4- H 13 ( 61.88%) 0.7866* C 4 s( 28.69%)p 2.48( 71.23%)d 0.00( 0.08%) 0.0000 0.5355 0.0127 0.0023 -0.3807 0.0051 0.2584 0.0027 0.7074 -0.0133 -0.0068 -0.0187 0.0113 0.0006 0.0155 ( 38.12%) 0.6174* H 13 s(100.00%) 1.0000 0.0019 26. (1.98132) BD ( 1) C 5- C 6 ( 50.08%) 0.7076* C 5 s( 35.40%)p 1.82( 64.54%)d 0.00( 0.06%) 0.0000 0.5949 -0.0080 -0.0007 0.3570 0.0074 -0.2173 0.0255 -0.6851 -0.0250 -0.0070 -0.0175 0.0105 -0.0011 0.0130 ( 49.92%) 0.7066* C 6 s( 35.36%)p 1.83( 64.58%)d 0.00( 0.06%) 0.0000 0.5946 -0.0081 -0.0006 -0.3703 -0.0079 0.2635 0.0355 0.6618 0.0033 -0.0058 -0.0183 0.0083 -0.0002 0.0145 27. (1.66116) BD ( 2) C 5- C 6 ( 50.00%) 0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0036 -0.0002 0.0000 0.8938 -0.0119 0.1587 -0.0020 0.4186 -0.0060 -0.0125 -0.0065 -0.0083 0.0096 -0.0081 ( 50.00%) 0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0026 -0.0004 0.0001 0.8879 -0.0126 0.1638 -0.0022 0.4292 -0.0060 -0.0055 0.0131 0.0010 -0.0063 0.0136 28. (1.98335) BD ( 1) C 5- H 12 ( 62.01%) 0.7875* C 5 s( 29.05%)p 2.44( 70.87%)d 0.00( 0.08%) 0.0000 0.5388 0.0134 0.0010 -0.1967 0.0037 0.8113 -0.0148 0.1076 -0.0025 -0.0108 -0.0031 0.0054 -0.0214 -0.0117 ( 37.99%) 0.6164* H 12 s(100.00%) 1.0000 0.0015 29. (1.98149) BD ( 1) C 6- C 7 ( 49.96%) 0.7068* C 6 s( 35.32%)p 1.83( 64.61%)d 0.00( 0.06%) 0.0000 0.5943 -0.0078 -0.0006 0.1967 0.0168 -0.7697 -0.0095 -0.1167 -0.0309 -0.0096 -0.0036 0.0024 -0.0208 -0.0102 ( 50.04%) 0.7074* C 7 s( 35.33%)p 1.83( 64.60%)d 0.00( 0.06%) 0.0000 0.5944 -0.0083 -0.0007 -0.1861 0.0090 0.7781 0.0228 0.0676 -0.0270 -0.0107 -0.0043 0.0050 -0.0195 -0.0098 30. (1.98388) BD ( 1) C 6- H 11 ( 61.97%) 0.7872* C 6 s( 29.25%)p 2.42( 70.68%)d 0.00( 0.08%) 0.0000 0.5407 0.0129 0.0010 0.1869 -0.0034 0.5560 -0.0097 -0.6021 0.0104 0.0061 -0.0089 -0.0217 -0.0104 0.0075 ( 38.03%) 0.6167* H 11 s(100.00%) 1.0000 0.0015 31. (1.98062) BD ( 1) C 7- C 8 ( 49.88%) 0.7062* C 7 s( 35.61%)p 1.81( 64.32%)d 0.00( 0.07%) 0.0000 0.5967 -0.0080 -0.0007 -0.1715 0.0099 -0.5450 -0.0338 0.5617 -0.0059 0.0049 -0.0101 -0.0191 -0.0096 0.0084 ( 50.12%) 0.7080* C 8 s( 35.77%)p 1.79( 64.17%)d 0.00( 0.06%) 0.0000 0.5979 -0.0122 -0.0001 0.1818 0.0169 0.5200 -0.0124 -0.5804 -0.0308 0.0044 -0.0079 -0.0195 -0.0116 0.0055 32. (1.67366) BD ( 2) C 7- C 8 ( 50.34%) 0.7095* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0005 -0.0010 0.0003 0.8818 -0.0123 0.1733 -0.0023 0.4379 -0.0052 -0.0051 0.0127 0.0013 -0.0064 0.0140 ( 49.66%) 0.7047* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0060 -0.0028 0.0002 0.8769 -0.0086 0.1823 -0.0041 0.4442 -0.0017 0.0172 -0.0068 0.0075 -0.0038 -0.0051 33. (1.98316) BD ( 1) C 7- H 10 ( 62.03%) 0.7876* C 7 s( 28.99%)p 2.45( 70.94%)d 0.00( 0.08%) 0.0000 0.5382 0.0132 0.0012 0.3968 -0.0073 -0.2551 0.0048 -0.6976 0.0126 -0.0072 -0.0193 0.0111 0.0012 0.0143 ( 37.97%) 0.6162* H 10 s(100.00%) 1.0000 0.0015 34. (1.98202) BD ( 1) C 8- H 9 ( 62.46%) 0.7903* C 8 s( 29.15%)p 2.43( 70.78%)d 0.00( 0.07%) 0.0000 0.5397 0.0134 0.0022 0.2149 0.0024 -0.8071 0.0155 -0.1000 -0.0028 -0.0118 -0.0032 0.0047 -0.0208 -0.0119 ( 37.54%) 0.6127* H 9 s(100.00%) 1.0000 0.0019 35. (1.97526) BD ( 1) C 15- C 16 ( 51.05%) 0.7145* C 15 s( 33.57%)p 1.98( 66.38%)d 0.00( 0.05%) 0.0000 0.5794 -0.0025 -0.0004 0.1726 0.0099 -0.7888 -0.0021 0.1076 0.0124 -0.0080 0.0037 -0.0043 -0.0185 -0.0086 ( 48.95%) 0.6996* C 16 s( 35.38%)p 1.82( 64.56%)d 0.00( 0.07%) 0.0000 0.5948 -0.0043 -0.0027 -0.1780 0.0064 0.7802 0.0115 -0.0691 0.0163 -0.0100 0.0042 -0.0049 -0.0205 -0.0097 36. (1.63546) BD ( 2) C 15- C 16 ( 50.36%) 0.7097* C 15 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0092 0.0028 0.0000 0.8995 -0.0040 0.1476 -0.0059 -0.4107 0.0027 -0.0149 -0.0024 0.0062 0.0035 0.0033 ( 49.64%) 0.7045* C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0002 0.0004 0.0001 0.8922 -0.0056 0.1667 -0.0028 -0.4192 0.0027 0.0116 -0.0070 -0.0074 -0.0089 0.0078 37. (1.97430) BD ( 1) C 15- C 20 ( 51.15%) 0.7152* C 15 s( 34.23%)p 1.92( 65.72%)d 0.00( 0.05%) 0.0000 0.5851 -0.0005 -0.0008 -0.3586 -0.0065 0.2586 0.0156 -0.6793 0.0016 -0.0055 0.0156 -0.0081 -0.0001 0.0125 ( 48.85%) 0.6989* C 20 s( 35.01%)p 1.85( 64.92%)d 0.00( 0.07%) 0.0000 0.5917 -0.0048 -0.0026 0.3888 0.0011 -0.2083 0.0161 0.6739 0.0157 -0.0070 0.0189 -0.0099 -0.0001 0.0126 38. (1.98088) BD ( 1) C 16- C 17 ( 50.16%) 0.7082* C 16 s( 35.85%)p 1.79( 64.08%)d 0.00( 0.06%) 0.0000 0.5987 -0.0115 0.0000 -0.1632 0.0089 -0.5433 -0.0343 -0.5636 0.0070 0.0048 0.0093 0.0187 -0.0095 0.0085 ( 49.84%) 0.7060* C 17 s( 35.48%)p 1.82( 64.45%)d 0.00( 0.07%) 0.0000 0.5956 -0.0085 -0.0005 0.1843 0.0164 0.5173 -0.0127 0.5845 0.0297 0.0044 0.0084 0.0197 -0.0119 0.0060 39. (1.98295) BD ( 1) C 16- H 25 ( 61.88%) 0.7866* C 16 s( 28.69%)p 2.48( 71.23%)d 0.00( 0.08%) 0.0000 0.5355 0.0127 0.0023 0.3807 -0.0051 -0.2584 -0.0027 0.7074 -0.0133 -0.0068 0.0187 -0.0113 0.0006 0.0155 ( 38.12%) 0.6174* H 25 s(100.00%) 1.0000 0.0019 40. (1.98132) BD ( 1) C 17- C 18 ( 50.08%) 0.7076* C 17 s( 35.40%)p 1.82( 64.54%)d 0.00( 0.06%) 0.0000 0.5949 -0.0080 -0.0007 -0.3570 -0.0074 0.2173 -0.0255 -0.6851 -0.0250 -0.0070 0.0175 -0.0105 -0.0011 0.0130 ( 49.92%) 0.7066* C 18 s( 35.36%)p 1.83( 64.58%)d 0.00( 0.06%) 0.0000 0.5946 -0.0081 -0.0006 0.3703 0.0079 -0.2635 -0.0355 0.6618 0.0033 -0.0058 0.0183 -0.0083 -0.0002 0.0145 41. (1.66116) BD ( 2) C 17- C 18 ( 50.00%) 0.7071* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0036 -0.0002 0.0000 -0.8938 0.0119 -0.1587 0.0020 0.4186 -0.0060 -0.0125 0.0065 0.0083 0.0096 -0.0081 ( 50.00%) 0.7071* C 18 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0026 -0.0004 0.0001 -0.8879 0.0126 -0.1638 0.0022 0.4292 -0.0060 -0.0055 -0.0131 -0.0010 -0.0063 0.0136 42. (1.98335) BD ( 1) C 17- H 24 ( 62.01%) 0.7875* C 17 s( 29.05%)p 2.44( 70.87%)d 0.00( 0.08%) 0.0000 0.5388 0.0134 0.0010 0.1967 -0.0037 -0.8113 0.0148 0.1076 -0.0025 -0.0108 0.0031 -0.0054 -0.0214 -0.0117 ( 37.99%) 0.6164* H 24 s(100.00%) 1.0000 0.0015 43. (1.98149) BD ( 1) C 18- C 19 ( 49.96%) 0.7068* C 18 s( 35.32%)p 1.83( 64.61%)d 0.00( 0.06%) 0.0000 0.5943 -0.0078 -0.0006 -0.1967 -0.0168 0.7697 0.0095 -0.1167 -0.0309 -0.0096 0.0036 -0.0024 -0.0208 -0.0102 ( 50.04%) 0.7074* C 19 s( 35.33%)p 1.83( 64.60%)d 0.00( 0.06%) 0.0000 0.5944 -0.0083 -0.0007 0.1861 -0.0090 -0.7781 -0.0228 0.0676 -0.0270 -0.0107 0.0043 -0.0050 -0.0195 -0.0098 44. (1.98388) BD ( 1) C 18- H 23 ( 61.97%) 0.7872* C 18 s( 29.25%)p 2.42( 70.68%)d 0.00( 0.08%) 0.0000 0.5407 0.0129 0.0010 -0.1869 0.0034 -0.5560 0.0097 -0.6021 0.0104 0.0061 0.0089 0.0217 -0.0104 0.0075 ( 38.03%) 0.6167* H 23 s(100.00%) 1.0000 0.0015 45. (1.98062) BD ( 1) C 19- C 20 ( 49.88%) 0.7062* C 19 s( 35.61%)p 1.81( 64.32%)d 0.00( 0.07%) 0.0000 0.5967 -0.0080 -0.0007 0.1715 -0.0099 0.5450 0.0338 0.5617 -0.0059 0.0049 0.0101 0.0191 -0.0096 0.0084 ( 50.12%) 0.7080* C 20 s( 35.77%)p 1.79( 64.17%)d 0.00( 0.06%) 0.0000 0.5979 -0.0122 -0.0001 -0.1818 -0.0169 -0.5200 0.0124 -0.5804 -0.0308 0.0044 0.0079 0.0195 -0.0116 0.0055 46. (1.67366) BD ( 2) C 19- C 20 ( 50.34%) 0.7095* C 19 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0005 -0.0010 0.0003 -0.8818 0.0123 -0.1733 0.0023 0.4379 -0.0052 -0.0051 -0.0127 -0.0013 -0.0064 0.0140 ( 49.66%) 0.7047* C 20 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0060 -0.0028 0.0002 -0.8769 0.0086 -0.1823 0.0041 0.4442 -0.0017 0.0172 0.0068 -0.0075 -0.0038 -0.0051 47. (1.98316) BD ( 1) C 19- H 22 ( 62.03%) 0.7876* C 19 s( 28.99%)p 2.45( 70.94%)d 0.00( 0.08%) 0.0000 0.5382 0.0132 0.0012 -0.3968 0.0073 0.2551 -0.0048 -0.6976 0.0126 -0.0072 0.0193 -0.0111 0.0012 0.0143 ( 37.97%) 0.6162* H 22 s(100.00%) 1.0000 0.0015 48. (1.98202) BD ( 1) C 20- H 21 ( 62.46%) 0.7903* C 20 s( 29.15%)p 2.43( 70.78%)d 0.00( 0.07%) 0.0000 0.5397 0.0134 0.0022 -0.2149 -0.0024 0.8071 -0.0155 -0.1000 -0.0028 -0.0118 0.0032 -0.0047 -0.0208 -0.0119 ( 37.54%) 0.6127* H 21 s(100.00%) 1.0000 0.0019 ---------------- non-Lewis ---------------------------------------------------- 49. (0.01267) BD*( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 39.21%)p 1.55( 60.73%)d 0.00( 0.06%) 0.0000 0.6259 -0.0183 -0.0001 0.1873 0.0106 0.7545 0.0229 -0.0432 0.0196 0.0105 -0.0004 -0.0033 -0.0200 -0.0101 ( 50.00%) -0.7071* C 2 s( 39.21%)p 1.55( 60.73%)d 0.00( 0.06%) 0.0000 0.6259 -0.0183 -0.0001 -0.1873 -0.0106 -0.7545 -0.0229 -0.0432 0.0196 0.0105 0.0004 0.0033 -0.0200 -0.0101 50. (0.10655) BD*( 2) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0033 0.0005 -0.0002 0.9686 -0.0141 -0.2449 0.0058 -0.0316 -0.0013 0.0204 -0.0024 0.0009 0.0111 0.0006 ( 50.00%) -0.7071* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 -0.0033 -0.0005 0.0002 0.9686 -0.0141 -0.2449 0.0058 0.0316 0.0013 -0.0204 -0.0024 0.0009 -0.0111 -0.0006 51. (0.02535) BD*( 1) C 1- C 15 ( 51.11%) 0.7149* C 1 s( 34.02%)p 1.94( 65.92%)d 0.00( 0.06%) 0.0000 0.5833 -0.0014 -0.0022 -0.1452 -0.0050 -0.4841 -0.0094 -0.6354 0.0045 0.0062 0.0057 0.0180 -0.0087 0.0112 ( 48.89%) -0.6992* C 15 s( 32.13%)p 2.11( 67.83%)d 0.00( 0.05%) 0.0000 0.5668 0.0013 0.0010 0.1790 -0.0039 0.5371 -0.0108 0.5980 0.0000 0.0037 0.0078 0.0166 -0.0080 0.0074 52. (0.01275) BD*( 1) C 1- H 26 ( 38.28%) 0.6187* C 1 s( 26.73%)p 2.74( 73.19%)d 0.00( 0.08%) 0.0000 -0.5167 -0.0171 -0.0021 0.0695 0.0016 0.3670 -0.0096 -0.7696 0.0064 -0.0024 0.0022 0.0179 0.0070 -0.0212 ( 61.72%) -0.7856* H 26 s(100.00%) -1.0000 -0.0020 53. (0.02535) BD*( 1) C 2- C 3 ( 51.11%) 0.7149* C 2 s( 34.02%)p 1.94( 65.92%)d 0.00( 0.06%) 0.0000 0.5833 -0.0014 -0.0022 0.1452 0.0050 0.4841 0.0094 -0.6354 0.0045 0.0062 -0.0057 -0.0180 -0.0087 0.0112 ( 48.89%) -0.6992* C 3 s( 32.13%)p 2.11( 67.83%)d 0.00( 0.05%) 0.0000 0.5668 0.0013 0.0010 -0.1790 0.0039 -0.5371 0.0108 0.5980 0.0000 0.0037 -0.0078 -0.0166 -0.0080 0.0074 54. (0.01275) BD*( 1) C 2- H 14 ( 38.28%) 0.6187* C 2 s( 26.73%)p 2.74( 73.19%)d 0.00( 0.08%) 0.0000 -0.5167 -0.0171 -0.0021 -0.0695 -0.0016 -0.3670 0.0096 -0.7696 0.0064 -0.0024 -0.0022 -0.0179 0.0070 -0.0212 ( 61.72%) -0.7856* H 14 s(100.00%) -1.0000 -0.0020 55. (0.02093) BD*( 1) C 3- C 4 ( 48.95%) 0.6996* C 3 s( 33.57%)p 1.98( 66.38%)d 0.00( 0.05%) 0.0000 -0.5794 0.0025 0.0004 0.1726 0.0099 -0.7888 -0.0021 -0.1076 -0.0124 0.0080 0.0037 -0.0043 0.0185 0.0086 ( 51.05%) -0.7145* C 4 s( 35.38%)p 1.82( 64.56%)d 0.00( 0.07%) 0.0000 -0.5948 0.0043 0.0027 -0.1780 0.0064 0.7802 0.0115 0.0691 -0.0163 0.0100 0.0042 -0.0049 0.0205 0.0097 56. (0.36973) BD*( 2) C 3- C 4 ( 49.64%) 0.7045* C 3 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0092 0.0028 0.0000 -0.8995 0.0040 -0.1476 0.0059 -0.4107 0.0027 -0.0149 0.0024 -0.0062 0.0035 0.0033 ( 50.36%) -0.7097* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0002 0.0004 0.0001 -0.8922 0.0056 -0.1667 0.0028 -0.4192 0.0027 0.0116 0.0070 0.0074 -0.0089 0.0078 57. (0.02330) BD*( 1) C 3- C 8 ( 48.85%) 0.6989* C 3 s( 34.23%)p 1.92( 65.72%)d 0.00( 0.05%) 0.0000 -0.5851 0.0005 0.0008 -0.3586 -0.0065 0.2586 0.0156 0.6793 -0.0016 0.0055 0.0156 -0.0081 0.0001 -0.0125 ( 51.15%) -0.7152* C 8 s( 35.01%)p 1.85( 64.92%)d 0.00( 0.07%) 0.0000 -0.5917 0.0048 0.0026 0.3888 0.0011 -0.2083 0.0161 -0.6739 -0.0157 0.0070 0.0189 -0.0099 0.0001 -0.0126 58. (0.01325) BD*( 1) C 4- C 5 ( 49.84%) 0.7060* C 4 s( 35.85%)p 1.79( 64.08%)d 0.00( 0.06%) 0.0000 0.5987 -0.0115 0.0000 0.1632 -0.0089 0.5433 0.0343 -0.5636 0.0070 0.0048 -0.0093 -0.0187 -0.0095 0.0085 ( 50.16%) -0.7082* C 5 s( 35.48%)p 1.82( 64.45%)d 0.00( 0.07%) 0.0000 0.5956 -0.0085 -0.0005 -0.1843 -0.0164 -0.5173 0.0127 0.5845 0.0297 0.0044 -0.0084 -0.0197 -0.0119 0.0060 59. (0.01260) BD*( 1) C 4- H 13 ( 38.12%) 0.6174* C 4 s( 28.69%)p 2.48( 71.23%)d 0.00( 0.08%) 0.0000 -0.5355 -0.0127 -0.0023 0.3807 -0.0051 -0.2584 -0.0027 -0.7074 0.0133 0.0068 0.0187 -0.0113 -0.0006 -0.0155 ( 61.88%) -0.7866* H 13 s(100.00%) -1.0000 -0.0019 60. (0.01465) BD*( 1) C 5- C 6 ( 49.92%) 0.7066* C 5 s( 35.40%)p 1.82( 64.54%)d 0.00( 0.06%) 0.0000 -0.5949 0.0080 0.0007 -0.3570 -0.0074 0.2173 -0.0255 0.6851 0.0250 0.0070 0.0175 -0.0105 0.0011 -0.0130 ( 50.08%) -0.7076* C 6 s( 35.36%)p 1.83( 64.58%)d 0.00( 0.06%) 0.0000 -0.5946 0.0081 0.0006 0.3703 0.0079 -0.2635 -0.0355 -0.6618 -0.0033 0.0058 0.0183 -0.0083 0.0002 -0.0145 61. (0.33622) BD*( 2) C 5- C 6 ( 50.00%) 0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0036 -0.0002 0.0000 0.8938 -0.0119 0.1587 -0.0020 0.4186 -0.0060 -0.0125 -0.0065 -0.0083 0.0096 -0.0081 ( 50.00%) -0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0026 -0.0004 0.0001 0.8879 -0.0126 0.1638 -0.0022 0.4292 -0.0060 -0.0055 0.0131 0.0010 -0.0063 0.0136 62. (0.01211) BD*( 1) C 5- H 12 ( 37.99%) 0.6164* C 5 s( 29.05%)p 2.44( 70.87%)d 0.00( 0.08%) 0.0000 -0.5388 -0.0134 -0.0010 0.1967 -0.0037 -0.8113 0.0148 -0.1076 0.0025 0.0108 0.0031 -0.0054 0.0214 0.0117 ( 62.01%) -0.7875* H 12 s(100.00%) -1.0000 -0.0015 63. (0.01473) BD*( 1) C 6- C 7 ( 50.04%) 0.7074* C 6 s( 35.32%)p 1.83( 64.61%)d 0.00( 0.06%) 0.0000 0.5943 -0.0078 -0.0006 0.1967 0.0168 -0.7697 -0.0095 -0.1167 -0.0309 -0.0096 -0.0036 0.0024 -0.0208 -0.0102 ( 49.96%) -0.7068* C 7 s( 35.33%)p 1.83( 64.60%)d 0.00( 0.06%) 0.0000 0.5944 -0.0083 -0.0007 -0.1861 0.0090 0.7781 0.0228 0.0676 -0.0270 -0.0107 -0.0043 0.0050 -0.0195 -0.0098 64. (0.01208) BD*( 1) C 6- H 11 ( 38.03%) 0.6167* C 6 s( 29.25%)p 2.42( 70.68%)d 0.00( 0.08%) 0.0000 -0.5407 -0.0129 -0.0010 -0.1869 0.0034 -0.5560 0.0097 0.6021 -0.0104 -0.0061 0.0089 0.0217 0.0104 -0.0075 ( 61.97%) -0.7872* H 11 s(100.00%) -1.0000 -0.0015 65. (0.01344) BD*( 1) C 7- C 8 ( 50.12%) 0.7080* C 7 s( 35.61%)p 1.81( 64.32%)d 0.00( 0.07%) 0.0000 0.5967 -0.0080 -0.0007 -0.1715 0.0099 -0.5450 -0.0338 0.5617 -0.0059 0.0049 -0.0101 -0.0191 -0.0096 0.0084 ( 49.88%) -0.7062* C 8 s( 35.77%)p 1.79( 64.17%)d 0.00( 0.06%) 0.0000 0.5979 -0.0122 -0.0001 0.1818 0.0169 0.5200 -0.0124 -0.5804 -0.0308 0.0044 -0.0079 -0.0195 -0.0116 0.0055 66. (0.31236) BD*( 2) C 7- C 8 ( 49.66%) 0.7047* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0005 0.0010 -0.0003 -0.8818 0.0123 -0.1733 0.0023 -0.4379 0.0052 0.0051 -0.0127 -0.0013 0.0064 -0.0140 ( 50.34%) -0.7095* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 -0.0060 0.0028 -0.0002 -0.8769 0.0086 -0.1823 0.0041 -0.4442 0.0017 -0.0172 0.0068 -0.0075 0.0038 0.0051 67. (0.01209) BD*( 1) C 7- H 10 ( 37.97%) 0.6162* C 7 s( 28.99%)p 2.45( 70.94%)d 0.00( 0.08%) 0.0000 -0.5382 -0.0132 -0.0012 -0.3968 0.0073 0.2551 -0.0048 0.6976 -0.0126 0.0072 0.0193 -0.0111 -0.0012 -0.0143 ( 62.03%) -0.7876* H 10 s(100.00%) -1.0000 -0.0015 68. (0.01240) BD*( 1) C 8- H 9 ( 37.54%) 0.6127* C 8 s( 29.15%)p 2.43( 70.78%)d 0.00( 0.07%) 0.0000 -0.5397 -0.0134 -0.0022 -0.2149 -0.0024 0.8071 -0.0155 0.1000 0.0028 0.0118 0.0032 -0.0047 0.0208 0.0119 ( 62.46%) -0.7903* H 9 s(100.00%) -1.0000 -0.0019 69. (0.02093) BD*( 1) C 15- C 16 ( 48.95%) 0.6996* C 15 s( 33.57%)p 1.98( 66.38%)d 0.00( 0.05%) 0.0000 -0.5794 0.0025 0.0004 -0.1726 -0.0099 0.7888 0.0021 -0.1076 -0.0124 0.0080 -0.0037 0.0043 0.0185 0.0086 ( 51.05%) -0.7145* C 16 s( 35.38%)p 1.82( 64.56%)d 0.00( 0.07%) 0.0000 -0.5948 0.0043 0.0027 0.1780 -0.0064 -0.7802 -0.0115 0.0691 -0.0163 0.0100 -0.0042 0.0049 0.0205 0.0097 70. (0.36973) BD*( 2) C 15- C 16 ( 49.64%) 0.7045* C 15 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0092 0.0028 0.0000 0.8995 -0.0040 0.1476 -0.0059 -0.4107 0.0027 -0.0149 -0.0024 0.0062 0.0035 0.0033 ( 50.36%) -0.7097* C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0002 0.0004 0.0001 0.8922 -0.0056 0.1667 -0.0028 -0.4192 0.0027 0.0116 -0.0070 -0.0074 -0.0089 0.0078 71. (0.02330) BD*( 1) C 15- C 20 ( 48.85%) 0.6989* C 15 s( 34.23%)p 1.92( 65.72%)d 0.00( 0.05%) 0.0000 -0.5851 0.0005 0.0008 0.3586 0.0065 -0.2586 -0.0156 0.6793 -0.0016 0.0055 -0.0156 0.0081 0.0001 -0.0125 ( 51.15%) -0.7152* C 20 s( 35.01%)p 1.85( 64.92%)d 0.00( 0.07%) 0.0000 -0.5917 0.0048 0.0026 -0.3888 -0.0011 0.2083 -0.0161 -0.6739 -0.0157 0.0070 -0.0189 0.0099 0.0001 -0.0126 72. (0.01325) BD*( 1) C 16- C 17 ( 49.84%) 0.7060* C 16 s( 35.85%)p 1.79( 64.08%)d 0.00( 0.06%) 0.0000 0.5987 -0.0115 0.0000 -0.1632 0.0089 -0.5433 -0.0343 -0.5636 0.0070 0.0048 0.0093 0.0187 -0.0095 0.0085 ( 50.16%) -0.7082* C 17 s( 35.48%)p 1.82( 64.45%)d 0.00( 0.07%) 0.0000 0.5956 -0.0085 -0.0005 0.1843 0.0164 0.5173 -0.0127 0.5845 0.0297 0.0044 0.0084 0.0197 -0.0119 0.0060 73. (0.01260) BD*( 1) C 16- H 25 ( 38.12%) 0.6174* C 16 s( 28.69%)p 2.48( 71.23%)d 0.00( 0.08%) 0.0000 -0.5355 -0.0127 -0.0023 -0.3807 0.0051 0.2584 0.0027 -0.7074 0.0133 0.0068 -0.0187 0.0113 -0.0006 -0.0155 ( 61.88%) -0.7866* H 25 s(100.00%) -1.0000 -0.0019 74. (0.01465) BD*( 1) C 17- C 18 ( 49.92%) 0.7066* C 17 s( 35.40%)p 1.82( 64.54%)d 0.00( 0.06%) 0.0000 -0.5949 0.0080 0.0007 0.3570 0.0074 -0.2173 0.0255 0.6851 0.0250 0.0070 -0.0175 0.0105 0.0011 -0.0130 ( 50.08%) -0.7076* C 18 s( 35.36%)p 1.83( 64.58%)d 0.00( 0.06%) 0.0000 -0.5946 0.0081 0.0006 -0.3703 -0.0079 0.2635 0.0355 -0.6618 -0.0033 0.0058 -0.0183 0.0083 0.0002 -0.0145 75. (0.33622) BD*( 2) C 17- C 18 ( 50.00%) 0.7071* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0036 -0.0002 0.0000 -0.8938 0.0119 -0.1587 0.0020 0.4186 -0.0060 -0.0125 0.0065 0.0083 0.0096 -0.0081 ( 50.00%) -0.7071* C 18 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0026 -0.0004 0.0001 -0.8879 0.0126 -0.1638 0.0022 0.4292 -0.0060 -0.0055 -0.0131 -0.0010 -0.0063 0.0136 76. (0.01211) BD*( 1) C 17- H 24 ( 37.99%) 0.6164* C 17 s( 29.05%)p 2.44( 70.87%)d 0.00( 0.08%) 0.0000 -0.5388 -0.0134 -0.0010 -0.1967 0.0037 0.8113 -0.0148 -0.1076 0.0025 0.0108 -0.0031 0.0054 0.0214 0.0117 ( 62.01%) -0.7875* H 24 s(100.00%) -1.0000 -0.0015 77. (0.01473) BD*( 1) C 18- C 19 ( 50.04%) 0.7074* C 18 s( 35.32%)p 1.83( 64.61%)d 0.00( 0.06%) 0.0000 0.5943 -0.0078 -0.0006 -0.1967 -0.0168 0.7697 0.0095 -0.1167 -0.0309 -0.0096 0.0036 -0.0024 -0.0208 -0.0102 ( 49.96%) -0.7068* C 19 s( 35.33%)p 1.83( 64.60%)d 0.00( 0.06%) 0.0000 0.5944 -0.0083 -0.0007 0.1861 -0.0090 -0.7781 -0.0228 0.0676 -0.0270 -0.0107 0.0043 -0.0050 -0.0195 -0.0098 78. (0.01208) BD*( 1) C 18- H 23 ( 38.03%) 0.6167* C 18 s( 29.25%)p 2.42( 70.68%)d 0.00( 0.08%) 0.0000 -0.5407 -0.0129 -0.0010 0.1869 -0.0034 0.5560 -0.0097 0.6021 -0.0104 -0.0061 -0.0089 -0.0217 0.0104 -0.0075 ( 61.97%) -0.7872* H 23 s(100.00%) -1.0000 -0.0015 79. (0.01344) BD*( 1) C 19- C 20 ( 50.12%) 0.7080* C 19 s( 35.61%)p 1.81( 64.32%)d 0.00( 0.07%) 0.0000 0.5967 -0.0080 -0.0007 0.1715 -0.0099 0.5450 0.0338 0.5617 -0.0059 0.0049 0.0101 0.0191 -0.0096 0.0084 ( 49.88%) -0.7062* C 20 s( 35.77%)p 1.79( 64.17%)d 0.00( 0.06%) 0.0000 0.5979 -0.0122 -0.0001 -0.1818 -0.0169 -0.5200 0.0124 -0.5804 -0.0308 0.0044 0.0079 0.0195 -0.0116 0.0055 80. (0.31236) BD*( 2) C 19- C 20 ( 49.66%) 0.7047* C 19 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0005 0.0010 -0.0003 0.8818 -0.0123 0.1733 -0.0023 -0.4379 0.0052 0.0051 0.0127 0.0013 0.0064 -0.0140 ( 50.34%) -0.7095* C 20 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 -0.0060 0.0028 -0.0002 0.8769 -0.0086 0.1823 -0.0041 -0.4442 0.0017 -0.0172 -0.0068 0.0075 0.0038 0.0051 81. (0.01209) BD*( 1) C 19- H 22 ( 37.97%) 0.6162* C 19 s( 28.99%)p 2.45( 70.94%)d 0.00( 0.08%) 0.0000 -0.5382 -0.0132 -0.0012 0.3968 -0.0073 -0.2551 0.0048 0.6976 -0.0126 0.0072 -0.0193 0.0111 -0.0012 -0.0143 ( 62.03%) -0.7876* H 22 s(100.00%) -1.0000 -0.0015 82. (0.01240) BD*( 1) C 20- H 21 ( 37.54%) 0.6127* C 20 s( 29.15%)p 2.43( 70.78%)d 0.00( 0.07%) 0.0000 -0.5397 -0.0134 -0.0022 0.2149 0.0024 -0.8071 0.0155 0.1000 0.0028 0.0118 -0.0032 0.0047 0.0208 0.0119 ( 62.46%) -0.7903* H 21 s(100.00%) -1.0000 -0.0019 83. (0.00524) RY ( 1) C 1 s( 1.10%)p85.69( 94.04%)d 4.43( 4.86%) 0.0000 0.0040 0.1042 -0.0100 -0.0055 -0.1880 0.0115 0.4724 -0.0196 -0.8254 0.0102 -0.0012 -0.1817 0.0715 0.1018 84. (0.00270) RY ( 2) C 1 s( 1.49%)p62.64( 93.41%)d 3.42( 5.10%) 0.0000 0.0158 0.1201 0.0157 0.0157 0.3113 0.0156 -0.7720 -0.0003 -0.4907 -0.1168 -0.1243 -0.1001 -0.1002 -0.0428 85. (0.00090) RY ( 3) C 1 s( 0.82%)p98.85( 80.68%)d22.67( 18.50%) 0.0000 0.0085 0.0408 0.0801 -0.0110 -0.8074 0.0199 -0.3892 0.0104 -0.0529 0.2907 0.2576 0.0822 0.1207 -0.1133 86. (0.00050) RY ( 4) C 1 s( 30.90%)p 0.28( 8.73%)d 1.95( 60.38%) 0.0000 0.0025 0.5553 -0.0239 0.0126 -0.2713 0.0231 -0.0298 -0.0076 0.1096 -0.5395 -0.1968 0.2392 -0.0461 0.4633 87. (0.00023) RY ( 5) C 1 s( 62.36%)p 0.11( 6.64%)d 0.50( 31.00%) 0.0000 0.0012 0.7450 -0.2618 -0.0071 0.2425 0.0081 0.0594 -0.0058 0.0631 0.4665 0.1007 0.0537 0.2005 -0.1977 88. (0.00008) RY ( 6) C 1 s( 9.27%)p 0.92( 8.56%)d 8.86( 82.17%) 89. (0.00003) RY ( 7) C 1 s( 90.40%)p 0.02( 1.52%)d 0.09( 8.08%) 90. (0.00001) RY ( 8) C 1 s( 2.38%)p 0.56( 1.32%)d40.45( 96.30%) 91. (0.00000) RY ( 9) C 1 s( 0.27%)p14.25( 3.89%)d99.99( 95.83%) 92. (0.00000) RY (10) C 1 s( 1.06%)p 1.34( 1.42%)d92.34( 97.53%) 93. (0.00524) RY ( 1) C 2 s( 1.10%)p85.69( 94.04%)d 4.43( 4.86%) 0.0000 0.0040 0.1042 -0.0100 0.0055 0.1880 -0.0115 -0.4724 -0.0196 -0.8254 0.0102 0.0012 0.1817 0.0715 0.1018 94. (0.00270) RY ( 2) C 2 s( 1.49%)p62.64( 93.41%)d 3.42( 5.10%) 0.0000 0.0158 0.1201 0.0157 -0.0157 -0.3113 -0.0156 0.7720 -0.0003 -0.4907 -0.1168 0.1243 0.1001 -0.1002 -0.0428 95. (0.00090) RY ( 3) C 2 s( 0.82%)p98.85( 80.68%)d22.67( 18.50%) 0.0000 0.0085 0.0408 0.0801 0.0110 0.8074 -0.0199 0.3892 0.0104 -0.0529 0.2907 -0.2576 -0.0822 0.1207 -0.1133 96. (0.00050) RY ( 4) C 2 s( 30.90%)p 0.28( 8.73%)d 1.95( 60.38%) 0.0000 0.0025 0.5553 -0.0239 -0.0126 0.2713 -0.0231 0.0298 -0.0076 0.1096 -0.5395 0.1968 -0.2392 -0.0461 0.4633 97. (0.00023) RY ( 5) C 2 s( 62.36%)p 0.11( 6.64%)d 0.50( 31.00%) 0.0000 0.0012 0.7450 -0.2618 0.0071 -0.2425 -0.0081 -0.0594 -0.0058 0.0631 0.4665 -0.1007 -0.0537 0.2005 -0.1977 98. (0.00008) RY ( 6) C 2 s( 9.27%)p 0.92( 8.56%)d 8.86( 82.17%) 99. (0.00003) RY ( 7) C 2 s( 90.40%)p 0.02( 1.52%)d 0.09( 8.08%) 100. (0.00001) RY ( 8) C 2 s( 2.38%)p 0.56( 1.32%)d40.45( 96.30%) 101. (0.00000) RY ( 9) C 2 s( 0.27%)p14.25( 3.89%)d99.99( 95.83%) 102. (0.00000) RY (10) C 2 s( 1.06%)p 1.34( 1.42%)d92.34( 97.53%) 103. (0.00513) RY ( 1) C 3 s( 1.09%)p86.16( 93.59%)d 4.90( 5.32%) 0.0000 -0.0034 0.1041 -0.0019 -0.0112 -0.1694 -0.0099 -0.9090 0.0148 0.2836 -0.0758 0.0128 0.1703 -0.0416 -0.1288 104. (0.00437) RY ( 2) C 3 s( 0.41%)p99.99( 95.03%)d10.97( 4.55%) 0.0000 -0.0065 0.0628 -0.0129 0.0070 -0.1687 -0.0092 0.3360 -0.0009 0.8994 -0.0739 -0.0235 0.1526 0.0796 0.0994 105. (0.00089) RY ( 3) C 3 s( 0.04%)p99.99( 77.31%)d99.99( 22.66%) 0.0000 0.0019 0.0168 -0.0088 -0.0056 -0.8552 -0.0053 0.0825 -0.0062 -0.1865 0.2933 -0.3203 0.0221 0.1737 -0.0854 106. (0.00068) RY ( 4) C 3 s( 2.08%)p 0.63( 1.30%)d46.45( 96.62%) 0.0000 -0.0002 0.1439 0.0096 -0.0128 0.1121 0.0012 -0.0153 -0.0025 -0.0090 0.7126 0.1191 0.4552 -0.3298 0.3581 107. (0.00047) RY ( 5) C 3 s( 9.06%)p 2.03( 18.44%)d 8.00( 72.49%) 0.0000 0.0000 0.3010 -0.0018 -0.0074 0.4255 0.0118 -0.0437 0.0074 0.0351 0.2249 -0.6292 0.0949 0.4940 -0.1593 108. (0.00020) RY ( 6) C 3 s( 83.15%)p 0.05( 4.26%)d 0.15( 12.59%) 0.0000 0.0025 0.9096 0.0643 0.0071 -0.1232 0.0026 0.0830 0.0008 -0.1432 -0.2607 0.1924 -0.0239 -0.0165 0.1415 109. (0.00016) RY ( 7) C 3 s( 15.70%)p 0.20( 3.15%)d 5.17( 81.16%) 0.0000 -0.0003 -0.2083 0.3370 -0.0037 -0.0473 0.0101 -0.0970 0.0155 -0.1396 -0.3050 -0.0786 0.2876 0.3781 0.6976 110. (0.00007) RY ( 8) C 3 s( 71.52%)p 0.02( 1.16%)d 0.38( 27.32%) 111. (0.00002) RY ( 9) C 3 s( 14.91%)p 0.39( 5.86%)d 5.31( 79.23%) 112. (0.00000) RY (10) C 3 s( 2.10%)p 0.00( 0.01%)d46.62( 97.89%) 113. (0.00475) RY ( 1) C 4 s( 0.02%)p99.99( 93.17%)d99.99( 6.81%) 0.0000 0.0108 0.0082 0.0000 0.0128 0.4291 -0.0069 -0.2248 -0.0257 -0.8344 -0.0413 -0.1104 0.1502 0.1129 0.1374 114. (0.00205) RY ( 2) C 4 s( 0.17%)p99.99( 96.80%)d18.18( 3.04%) 0.0000 0.0122 -0.0274 0.0278 -0.0017 0.0806 0.0256 -0.9341 -0.0113 0.2967 0.0197 -0.0216 -0.1259 0.0545 0.1034 115. (0.00065) RY ( 3) C 4 s( 0.01%)p 1.00( 15.02%)d 5.66( 84.97%) 0.0000 0.0006 -0.0042 0.0077 0.0063 -0.3376 0.0016 -0.1162 0.0031 -0.1506 0.8168 -0.2491 0.2627 -0.1601 -0.1607 116. (0.00047) RY ( 4) C 4 s( 0.25%)p99.99( 77.73%)d88.04( 22.02%) 0.0000 0.0007 0.0495 -0.0069 0.0053 0.7848 0.0010 0.1534 0.0012 0.3712 0.2559 -0.2607 0.1217 0.0575 -0.2619 117. (0.00019) RY ( 5) C 4 s( 86.92%)p 0.01( 1.10%)d 0.14( 11.99%) 0.0000 0.0063 0.8884 -0.2825 0.0070 -0.0426 0.0109 -0.0931 -0.0166 0.0086 -0.0916 0.1624 0.2473 -0.0582 -0.1433 118. (0.00008) RY ( 6) C 4 s( 16.91%)p 0.13( 2.13%)d 4.79( 80.96%) 119. (0.00004) RY ( 7) C 4 s( 80.85%)p 0.02( 1.35%)d 0.22( 17.80%) 120. (0.00001) RY ( 8) C 4 s( 5.92%)p 0.94( 5.56%)d14.96( 88.52%) 121. (0.00000) RY ( 9) C 4 s( 7.45%)p 0.89( 6.66%)d11.53( 85.89%) 122. (0.00000) RY (10) C 4 s( 1.58%)p 0.41( 0.65%)d61.71( 97.76%) 123. (0.00466) RY ( 1) C 5 s( 0.07%)p99.99( 92.68%)d99.99( 7.25%) 0.0000 -0.0133 0.0193 -0.0120 -0.0073 -0.2295 0.0326 0.9233 0.0035 0.1433 0.0876 -0.0697 -0.0806 0.1468 0.1786 124. (0.00241) RY ( 2) C 5 s( 0.31%)p99.99( 98.63%)d 3.40( 1.06%) 0.0000 -0.0004 0.0556 -0.0043 -0.0158 0.3704 -0.0090 0.2255 0.0359 -0.8925 0.0420 0.0208 -0.0881 -0.0190 -0.0160 125. (0.00066) RY ( 3) C 5 s( 0.02%)p13.74( 0.25%)d99.99( 99.73%) 0.0000 0.0001 0.0133 -0.0023 0.0086 -0.0411 0.0013 -0.0071 0.0043 -0.0258 -0.2243 0.6383 0.0725 -0.3197 0.6574 126. (0.00040) RY ( 4) C 5 s( 0.14%)p99.99( 89.17%)d77.19( 10.69%) 0.0000 0.0000 0.0301 -0.0219 -0.0061 -0.8485 -0.0014 -0.1523 -0.0042 -0.3854 0.2845 -0.0282 0.1198 -0.1036 -0.0096 127. (0.00014) RY ( 5) C 5 s( 97.87%)p 0.00( 0.34%)d 0.02( 1.79%) 0.0000 0.0046 0.9603 -0.2378 0.0043 0.0113 -0.0178 -0.0105 -0.0018 0.0531 -0.0369 0.0441 0.0922 0.0536 -0.0571 128. (0.00012) RY ( 6) C 5 s( 0.63%)p 1.91( 1.20%)d99.99( 98.18%) 0.0000 0.0007 0.0665 -0.0429 0.0116 -0.0238 0.0053 -0.0209 -0.0268 0.1005 0.3116 0.2746 -0.8303 -0.2797 -0.2040 129. (0.00004) RY ( 7) C 5 s( 98.48%)p 0.00( 0.03%)d 0.02( 1.50%) 130. (0.00000) RY ( 8) C 5 s( 0.29%)p25.59( 7.36%)d99.99( 92.35%) 131. (0.00000) RY ( 9) C 5 s( 0.15%)p53.18( 7.85%)d99.99( 92.00%) 132. (0.00000) RY (10) C 5 s( 2.13%)p 1.25( 2.67%)d44.76( 95.21%) 133. (0.00454) RY ( 1) C 6 s( 0.16%)p99.99( 92.20%)d46.86( 7.63%) 0.0000 -0.0132 0.0351 -0.0149 0.0074 0.2164 0.0216 0.6381 -0.0232 -0.6833 -0.1134 0.0005 0.2448 0.0187 -0.0563 134. (0.00220) RY ( 2) C 6 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 0.0000 0.0000 0.0052 -0.0017 0.0160 -0.4081 -0.0299 0.7230 -0.0225 0.5459 -0.0054 0.0437 -0.0150 -0.0629 -0.0706 135. (0.00063) RY ( 3) C 6 s( 0.00%)p 1.00( 7.67%)d12.04( 92.33%) 0.0000 0.0000 -0.0001 0.0024 -0.0063 0.2465 -0.0012 0.0421 -0.0032 0.1188 0.5056 0.3537 0.3734 -0.4608 0.4368 136. (0.00052) RY ( 4) C 6 s( 0.00%)p 1.00( 83.44%)d 0.20( 16.56%) 0.0000 0.0001 0.0044 -0.0016 -0.0097 -0.8063 -0.0013 -0.1577 -0.0041 -0.3990 0.3448 -0.0603 0.1693 -0.1144 -0.0371 137. (0.00012) RY ( 5) C 6 s( 20.83%)p 0.05( 0.99%)d 3.75( 78.18%) 0.0000 0.0024 0.4315 -0.1486 -0.0125 0.0401 0.0141 -0.0746 0.0207 -0.0439 -0.0676 0.3985 -0.1680 -0.4746 -0.6042 138. (0.00011) RY ( 6) C 6 s( 77.45%)p 0.00( 0.27%)d 0.29( 22.28%) 0.0000 0.0048 0.8317 -0.2879 0.0023 -0.0191 -0.0201 0.0191 0.0040 0.0387 0.1003 -0.1235 0.0318 0.3258 0.3006 139. (0.00004) RY ( 7) C 6 s( 98.55%)p 0.00( 0.01%)d 0.01( 1.44%) 140. (0.00000) RY ( 8) C 6 s( 0.12%)p60.98( 7.51%)d99.99( 92.37%) 141. (0.00000) RY ( 9) C 6 s( 0.10%)p92.66( 8.85%)d99.99( 91.06%) 142. (0.00000) RY (10) C 6 s( 2.85%)p 0.13( 0.36%)d34.00( 96.79%) 143. (0.00475) RY ( 1) C 7 s( 0.12%)p99.99( 92.75%)d58.08( 7.13%) 0.0000 -0.0135 0.0292 -0.0138 0.0163 0.4466 -0.0096 -0.3044 -0.0274 -0.7964 0.0437 0.1182 -0.1482 -0.1189 -0.1390 144. (0.00239) RY ( 2) C 7 s( 0.23%)p99.99( 98.70%)d 4.62( 1.07%) 0.0000 -0.0004 0.0482 0.0005 0.0003 -0.0349 -0.0373 0.9217 0.0140 -0.3669 0.0532 -0.0126 -0.0727 0.0272 0.0415 145. (0.00065) RY ( 3) C 7 s( 0.09%)p 0.55( 0.05%)d99.99( 99.86%) 0.0000 0.0002 0.0288 -0.0100 0.0088 -0.0175 0.0023 -0.0098 0.0049 0.0003 0.8259 -0.3130 0.3471 -0.1617 -0.2679 146. (0.00039) RY ( 4) C 7 s( 0.63%)p99.99( 89.28%)d16.01( 10.09%) 0.0000 0.0004 0.0793 -0.0043 -0.0074 -0.8359 0.0001 -0.1921 -0.0017 -0.3963 -0.0877 -0.1638 -0.0733 0.1511 -0.1954 147. (0.00015) RY ( 5) C 7 s( 97.38%)p 0.01( 0.73%)d 0.02( 1.89%) 0.0000 0.0049 0.9533 -0.2550 -0.0076 0.0575 0.0056 -0.0157 0.0156 0.0582 -0.0352 0.0723 0.0961 0.0563 0.0064 148. (0.00012) RY ( 6) C 7 s( 0.65%)p 1.81( 1.17%)d99.99( 98.18%) 0.0000 -0.0006 -0.0540 0.0596 0.0005 0.0023 -0.0281 0.0984 0.0095 -0.0339 -0.4335 0.1554 0.6655 -0.3060 -0.4829 149. (0.00005) RY ( 7) C 7 s( 98.29%)p 0.00( 0.04%)d 0.02( 1.67%) 150. (0.00000) RY ( 8) C 7 s( 0.28%)p28.92( 8.17%)d99.99( 91.55%) 151. (0.00000) RY ( 9) C 7 s( 0.15%)p54.91( 8.17%)d99.99( 91.69%) 152. (0.00000) RY (10) C 7 s( 2.24%)p 0.50( 1.13%)d43.08( 96.63%) 153. (0.00455) RY ( 1) C 8 s( 0.02%)p99.99( 92.92%)d99.99( 7.06%) 0.0000 0.0108 0.0057 0.0050 -0.0043 -0.2415 0.0306 0.9225 0.0004 0.1377 -0.0916 0.0721 0.0678 -0.1483 -0.1744 154. (0.00209) RY ( 2) C 8 s( 0.08%)p99.99( 97.81%)d24.94( 2.11%) 0.0000 -0.0116 0.0215 -0.0158 -0.0101 0.4377 -0.0047 0.2423 0.0286 -0.8526 -0.0388 -0.0608 0.1131 0.0551 -0.0060 155. (0.00061) RY ( 3) C 8 s( 0.24%)p99.99( 29.60%)d99.99( 70.16%) 0.0000 0.0020 0.0437 -0.0225 -0.0108 -0.4836 -0.0022 -0.0973 -0.0058 -0.2290 0.1541 -0.5034 -0.0473 0.2915 -0.5807 156. (0.00057) RY ( 4) C 8 s( 4.42%)p14.68( 64.95%)d 6.92( 30.63%) 0.0000 -0.0021 0.2078 -0.0324 0.0001 0.6827 0.0051 0.1249 -0.0042 0.4096 0.2852 -0.3379 -0.0073 0.0871 -0.3212 157. (0.00021) RY ( 5) C 8 s( 86.73%)p 0.02( 1.65%)d 0.13( 11.62%) 0.0000 0.0047 0.9026 -0.2295 0.0054 -0.1196 0.0190 -0.0408 -0.0084 -0.0061 -0.2028 0.0544 0.2268 0.0904 0.1116 158. (0.00009) RY ( 6) C 8 s( 11.27%)p 0.16( 1.84%)d 7.71( 86.88%) 159. (0.00004) RY ( 7) C 8 s( 15.47%)p 0.12( 1.84%)d 5.34( 82.69%) 160. (0.00004) RY ( 8) C 8 s( 67.38%)p 0.03( 2.23%)d 0.45( 30.39%) 161. (0.00001) RY ( 9) C 8 s( 13.57%)p 0.44( 6.00%)d 5.93( 80.42%) 162. (0.00000) RY (10) C 8 s( 0.87%)p 1.56( 1.35%)d99.99( 97.79%) 163. (0.00093) RY ( 1) H 9 s(100.00%) -0.0019 1.0000 164. (0.00084) RY ( 1) H 10 s(100.00%) -0.0015 1.0000 165. (0.00081) RY ( 1) H 11 s(100.00%) -0.0015 1.0000 166. (0.00085) RY ( 1) H 12 s(100.00%) -0.0015 1.0000 167. (0.00106) RY ( 1) H 13 s(100.00%) -0.0019 1.0000 168. (0.00126) RY ( 1) H 14 s(100.00%) -0.0020 1.0000 169. (0.00513) RY ( 1) C 15 s( 1.09%)p86.16( 93.59%)d 4.90( 5.32%) 0.0000 -0.0034 0.1041 -0.0019 0.0112 0.1694 0.0099 0.9090 0.0148 0.2836 -0.0758 -0.0128 -0.1703 -0.0416 -0.1288 170. (0.00437) RY ( 2) C 15 s( 0.41%)p99.99( 95.03%)d10.97( 4.55%) 0.0000 -0.0065 0.0628 -0.0129 -0.0070 0.1687 0.0092 -0.3360 -0.0009 0.8994 -0.0739 0.0235 -0.1526 0.0796 0.0994 171. (0.00089) RY ( 3) C 15 s( 0.04%)p99.99( 77.31%)d99.99( 22.66%) 0.0000 0.0019 0.0168 -0.0088 0.0056 0.8552 0.0053 -0.0825 -0.0062 -0.1865 0.2933 0.3203 -0.0221 0.1737 -0.0854 172. (0.00068) RY ( 4) C 15 s( 2.08%)p 0.63( 1.30%)d46.45( 96.62%) 0.0000 -0.0002 0.1439 0.0096 0.0128 -0.1121 -0.0012 0.0153 -0.0025 -0.0090 0.7126 -0.1191 -0.4552 -0.3298 0.3581 173. (0.00047) RY ( 5) C 15 s( 9.06%)p 2.03( 18.44%)d 8.00( 72.49%) 0.0000 0.0000 0.3010 -0.0018 0.0074 -0.4255 -0.0118 0.0437 0.0074 0.0351 0.2249 0.6292 -0.0949 0.4940 -0.1593 174. (0.00020) RY ( 6) C 15 s( 83.15%)p 0.05( 4.26%)d 0.15( 12.59%) 0.0000 0.0025 0.9096 0.0643 -0.0071 0.1232 -0.0026 -0.0830 0.0008 -0.1432 -0.2607 -0.1924 0.0239 -0.0165 0.1415 175. (0.00016) RY ( 7) C 15 s( 15.70%)p 0.20( 3.15%)d 5.17( 81.16%) 0.0000 -0.0003 -0.2083 0.3370 0.0037 0.0473 -0.0101 0.0970 0.0155 -0.1396 -0.3050 0.0786 -0.2876 0.3781 0.6976 176. (0.00007) RY ( 8) C 15 s( 71.52%)p 0.02( 1.16%)d 0.38( 27.32%) 177. (0.00002) RY ( 9) C 15 s( 14.91%)p 0.39( 5.86%)d 5.31( 79.23%) 178. (0.00000) RY (10) C 15 s( 2.10%)p 0.00( 0.01%)d46.62( 97.89%) 179. (0.00475) RY ( 1) C 16 s( 0.02%)p99.99( 93.17%)d99.99( 6.81%) 0.0000 0.0108 0.0082 0.0000 -0.0128 -0.4291 0.0069 0.2248 -0.0257 -0.8344 -0.0413 0.1104 -0.1502 0.1129 0.1374 180. (0.00205) RY ( 2) C 16 s( 0.17%)p99.99( 96.80%)d18.18( 3.04%) 0.0000 0.0122 -0.0274 0.0278 0.0017 -0.0806 -0.0256 0.9341 -0.0113 0.2967 0.0197 0.0216 0.1259 0.0545 0.1034 181. (0.00065) RY ( 3) C 16 s( 0.01%)p 1.00( 15.02%)d 5.66( 84.97%) 0.0000 0.0006 -0.0042 0.0077 -0.0063 0.3376 -0.0016 0.1162 0.0031 -0.1506 0.8168 0.2491 -0.2627 -0.1601 -0.1607 182. (0.00047) RY ( 4) C 16 s( 0.25%)p99.99( 77.73%)d88.04( 22.02%) 0.0000 0.0007 0.0495 -0.0069 -0.0053 -0.7848 -0.0010 -0.1534 0.0012 0.3712 0.2559 0.2607 -0.1217 0.0575 -0.2619 183. (0.00019) RY ( 5) C 16 s( 86.92%)p 0.01( 1.10%)d 0.14( 11.99%) 0.0000 0.0063 0.8884 -0.2825 -0.0070 0.0426 -0.0109 0.0931 -0.0166 0.0086 -0.0916 -0.1624 -0.2473 -0.0582 -0.1433 184. (0.00008) RY ( 6) C 16 s( 16.91%)p 0.13( 2.13%)d 4.79( 80.96%) 185. (0.00004) RY ( 7) C 16 s( 80.85%)p 0.02( 1.35%)d 0.22( 17.80%) 186. (0.00001) RY ( 8) C 16 s( 5.92%)p 0.94( 5.56%)d14.96( 88.52%) 187. (0.00000) RY ( 9) C 16 s( 7.45%)p 0.89( 6.66%)d11.53( 85.89%) 188. (0.00000) RY (10) C 16 s( 1.58%)p 0.41( 0.65%)d61.71( 97.76%) 189. (0.00466) RY ( 1) C 17 s( 0.07%)p99.99( 92.68%)d99.99( 7.25%) 0.0000 -0.0133 0.0193 -0.0120 0.0073 0.2295 -0.0326 -0.9233 0.0035 0.1433 0.0876 0.0697 0.0806 0.1468 0.1786 190. (0.00241) RY ( 2) C 17 s( 0.31%)p99.99( 98.63%)d 3.40( 1.06%) 0.0000 -0.0004 0.0556 -0.0043 0.0158 -0.3704 0.0090 -0.2255 0.0359 -0.8925 0.0420 -0.0208 0.0881 -0.0190 -0.0160 191. (0.00066) RY ( 3) C 17 s( 0.02%)p13.74( 0.25%)d99.99( 99.73%) 0.0000 0.0001 0.0133 -0.0023 -0.0086 0.0411 -0.0013 0.0071 0.0043 -0.0258 -0.2243 -0.6383 -0.0725 -0.3197 0.6574 192. (0.00040) RY ( 4) C 17 s( 0.14%)p99.99( 89.17%)d77.19( 10.69%) 0.0000 0.0000 0.0301 -0.0219 0.0061 0.8485 0.0014 0.1523 -0.0042 -0.3854 0.2845 0.0282 -0.1198 -0.1036 -0.0096 193. (0.00014) RY ( 5) C 17 s( 97.87%)p 0.00( 0.34%)d 0.02( 1.79%) 0.0000 0.0046 0.9603 -0.2378 -0.0043 -0.0113 0.0178 0.0105 -0.0018 0.0531 -0.0369 -0.0441 -0.0922 0.0536 -0.0571 194. (0.00012) RY ( 6) C 17 s( 0.63%)p 1.91( 1.20%)d99.99( 98.18%) 0.0000 0.0007 0.0665 -0.0429 -0.0116 0.0238 -0.0053 0.0209 -0.0268 0.1005 0.3116 -0.2746 0.8303 -0.2797 -0.2040 195. (0.00004) RY ( 7) C 17 s( 98.48%)p 0.00( 0.03%)d 0.02( 1.50%) 196. (0.00000) RY ( 8) C 17 s( 0.29%)p25.59( 7.36%)d99.99( 92.35%) 197. (0.00000) RY ( 9) C 17 s( 0.15%)p53.18( 7.85%)d99.99( 92.00%) 198. (0.00000) RY (10) C 17 s( 2.13%)p 1.25( 2.67%)d44.76( 95.21%) 199. (0.00454) RY ( 1) C 18 s( 0.16%)p99.99( 92.20%)d46.86( 7.63%) 0.0000 -0.0132 0.0351 -0.0149 -0.0074 -0.2164 -0.0216 -0.6381 -0.0232 -0.6833 -0.1134 -0.0005 -0.2448 0.0187 -0.0563 200. (0.00220) RY ( 2) C 18 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 0.0000 0.0000 0.0052 -0.0017 -0.0160 0.4081 0.0299 -0.7230 -0.0225 0.5459 -0.0054 -0.0437 0.0150 -0.0629 -0.0706 201. (0.00063) RY ( 3) C 18 s( 0.00%)p 1.00( 7.67%)d12.04( 92.33%) 0.0000 0.0000 -0.0001 0.0024 0.0063 -0.2465 0.0012 -0.0421 -0.0032 0.1188 0.5056 -0.3537 -0.3734 -0.4608 0.4368 202. (0.00052) RY ( 4) C 18 s( 0.00%)p 1.00( 83.44%)d 0.20( 16.56%) 0.0000 0.0001 0.0044 -0.0016 0.0097 0.8063 0.0013 0.1577 -0.0041 -0.3990 0.3448 0.0603 -0.1693 -0.1144 -0.0371 203. (0.00012) RY ( 5) C 18 s( 20.83%)p 0.05( 0.99%)d 3.75( 78.18%) 0.0000 0.0024 0.4315 -0.1486 0.0125 -0.0401 -0.0141 0.0746 0.0207 -0.0439 -0.0676 -0.3985 0.1680 -0.4746 -0.6042 204. (0.00011) RY ( 6) C 18 s( 77.45%)p 0.00( 0.27%)d 0.29( 22.28%) 0.0000 0.0048 0.8317 -0.2879 -0.0023 0.0191 0.0201 -0.0191 0.0040 0.0387 0.1003 0.1235 -0.0318 0.3258 0.3006 205. (0.00004) RY ( 7) C 18 s( 98.55%)p 0.00( 0.01%)d 0.01( 1.44%) 206. (0.00000) RY ( 8) C 18 s( 0.12%)p60.98( 7.51%)d99.99( 92.37%) 207. (0.00000) RY ( 9) C 18 s( 0.10%)p92.66( 8.85%)d99.99( 91.06%) 208. (0.00000) RY (10) C 18 s( 2.85%)p 0.13( 0.36%)d34.00( 96.79%) 209. (0.00475) RY ( 1) C 19 s( 0.12%)p99.99( 92.75%)d58.08( 7.13%) 0.0000 -0.0135 0.0292 -0.0138 -0.0163 -0.4466 0.0096 0.3044 -0.0274 -0.7964 0.0437 -0.1182 0.1482 -0.1189 -0.1390 210. (0.00239) RY ( 2) C 19 s( 0.23%)p99.99( 98.70%)d 4.62( 1.07%) 0.0000 -0.0004 0.0482 0.0005 -0.0003 0.0349 0.0373 -0.9217 0.0140 -0.3669 0.0532 0.0126 0.0727 0.0272 0.0415 211. (0.00065) RY ( 3) C 19 s( 0.09%)p 0.55( 0.05%)d99.99( 99.86%) 0.0000 0.0002 0.0288 -0.0100 -0.0088 0.0175 -0.0023 0.0098 0.0049 0.0003 0.8259 0.3130 -0.3471 -0.1617 -0.2679 212. (0.00039) RY ( 4) C 19 s( 0.63%)p99.99( 89.28%)d16.01( 10.09%) 0.0000 0.0004 0.0793 -0.0043 0.0074 0.8359 -0.0001 0.1921 -0.0017 -0.3963 -0.0877 0.1638 0.0733 0.1511 -0.1954 213. (0.00015) RY ( 5) C 19 s( 97.38%)p 0.01( 0.73%)d 0.02( 1.89%) 0.0000 0.0049 0.9533 -0.2550 0.0076 -0.0575 -0.0056 0.0157 0.0156 0.0582 -0.0352 -0.0723 -0.0961 0.0563 0.0064 214. (0.00012) RY ( 6) C 19 s( 0.65%)p 1.81( 1.17%)d99.99( 98.18%) 0.0000 -0.0006 -0.0540 0.0596 -0.0005 -0.0023 0.0281 -0.0984 0.0095 -0.0339 -0.4335 -0.1554 -0.6655 -0.3060 -0.4829 215. (0.00005) RY ( 7) C 19 s( 98.29%)p 0.00( 0.04%)d 0.02( 1.67%) 216. (0.00000) RY ( 8) C 19 s( 0.28%)p28.92( 8.17%)d99.99( 91.55%) 217. (0.00000) RY ( 9) C 19 s( 0.15%)p54.91( 8.17%)d99.99( 91.69%) 218. (0.00000) RY (10) C 19 s( 2.24%)p 0.50( 1.13%)d43.08( 96.63%) 219. (0.00455) RY ( 1) C 20 s( 0.02%)p99.99( 92.92%)d99.99( 7.06%) 0.0000 0.0108 0.0057 0.0050 0.0043 0.2415 -0.0306 -0.9225 0.0004 0.1377 -0.0916 -0.0721 -0.0678 -0.1483 -0.1744 220. (0.00209) RY ( 2) C 20 s( 0.08%)p99.99( 97.81%)d24.94( 2.11%) 0.0000 -0.0116 0.0215 -0.0158 0.0101 -0.4377 0.0047 -0.2423 0.0286 -0.8526 -0.0388 0.0608 -0.1131 0.0551 -0.0060 221. (0.00061) RY ( 3) C 20 s( 0.24%)p99.99( 29.60%)d99.99( 70.16%) 0.0000 0.0020 0.0437 -0.0225 0.0108 0.4836 0.0022 0.0973 -0.0058 -0.2290 0.1541 0.5034 0.0473 0.2915 -0.5807 222. (0.00057) RY ( 4) C 20 s( 4.42%)p14.68( 64.95%)d 6.92( 30.63%) 0.0000 -0.0021 0.2078 -0.0324 -0.0001 -0.6827 -0.0051 -0.1249 -0.0042 0.4096 0.2852 0.3379 0.0073 0.0871 -0.3212 223. (0.00021) RY ( 5) C 20 s( 86.73%)p 0.02( 1.65%)d 0.13( 11.62%) 0.0000 0.0047 0.9026 -0.2295 -0.0054 0.1196 -0.0190 0.0408 -0.0084 -0.0061 -0.2028 -0.0544 -0.2268 0.0904 0.1116 224. (0.00009) RY ( 6) C 20 s( 11.27%)p 0.16( 1.84%)d 7.71( 86.88%) 225. (0.00004) RY ( 7) C 20 s( 15.47%)p 0.12( 1.84%)d 5.34( 82.69%) 226. (0.00004) RY ( 8) C 20 s( 67.38%)p 0.03( 2.23%)d 0.45( 30.39%) 227. (0.00001) RY ( 9) C 20 s( 13.57%)p 0.44( 6.00%)d 5.93( 80.42%) 228. (0.00000) RY (10) C 20 s( 0.87%)p 1.56( 1.35%)d99.99( 97.79%) 229. (0.00093) RY ( 1) H 21 s(100.00%) -0.0019 1.0000 230. (0.00084) RY ( 1) H 22 s(100.00%) -0.0015 1.0000 231. (0.00081) RY ( 1) H 23 s(100.00%) -0.0015 1.0000 232. (0.00085) RY ( 1) H 24 s(100.00%) -0.0015 1.0000 233. (0.00106) RY ( 1) H 25 s(100.00%) -0.0019 1.0000 234. (0.00126) RY ( 1) H 26 s(100.00%) -0.0020 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 15. BD ( 1) C 1- C 2 90.0 75.9 91.7 76.0 1.7 91.7 256.0 1.7 16. BD ( 2) C 1- C 2 90.0 75.9 88.3 164.8 88.9 88.3 344.8 88.9 17. BD ( 1) C 1- C 15 138.7 251.8 141.4 253.0 2.8 42.3 71.4 1.1 19. BD ( 1) C 2- C 3 138.7 71.8 141.4 73.0 2.8 42.3 251.4 1.1 21. BD ( 1) C 3- C 4 83.7 102.5 82.1 102.4 1.6 -- -- -- 22. BD ( 2) C 3- C 4 83.7 102.5 114.4 188.1 88.6 115.2 191.3 88.4 23. BD ( 1) C 3- C 8 147.0 328.5 146.7 324.4 2.2 33.4 151.0 1.5 24. BD ( 1) C 4- C 5 135.8 72.0 134.6 73.6 1.6 43.1 250.2 1.7 26. BD ( 1) C 5- C 6 147.1 326.6 148.6 328.9 2.0 34.5 144.4 2.0 27. BD ( 2) C 5- C 6 147.1 326.6 65.8 9.5 88.9 63.8 10.4 88.9 29. BD ( 1) C 6- C 7 96.5 283.8 98.4 284.4 2.0 85.3 103.3 1.9 31. BD ( 1) C 7- C 8 44.4 251.6 45.6 252.8 1.5 136.6 70.4 1.3 32. BD ( 2) C 7- C 8 44.4 251.6 115.4 191.4 89.5 117.0 191.2 89.1 35. BD ( 1) C 15- C 16 83.7 282.5 82.1 282.4 1.6 -- -- -- 36. BD ( 2) C 15- C 16 83.7 282.5 114.4 8.1 88.6 115.2 11.3 88.4 37. BD ( 1) C 15- C 20 147.0 148.5 146.7 144.4 2.2 33.4 331.0 1.5 38. BD ( 1) C 16- C 17 135.8 252.0 134.6 253.6 1.6 43.1 70.2 1.7 40. BD ( 1) C 17- C 18 147.1 146.6 148.6 148.9 2.0 34.5 324.4 2.0 41. BD ( 2) C 17- C 18 147.1 146.6 65.8 189.5 88.9 63.8 190.4 88.9 43. BD ( 1) C 18- C 19 96.5 103.8 98.4 104.4 2.0 85.3 283.3 1.9 45. BD ( 1) C 19- C 20 44.4 71.6 45.6 72.8 1.5 136.6 250.4 1.3 46. BD ( 2) C 19- C 20 44.4 71.6 115.4 11.4 89.5 117.0 11.2 89.1 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 15. BD ( 1) C 1- C 2 51. BD*( 1) C 1- C 15 2.07 1.10 0.043 15. BD ( 1) C 1- C 2 52. BD*( 1) C 1- H 26 1.26 1.08 0.033 15. BD ( 1) C 1- C 2 53. BD*( 1) C 2- C 3 2.07 1.10 0.043 15. BD ( 1) C 1- C 2 54. BD*( 1) C 2- H 14 1.26 1.08 0.033 15. BD ( 1) C 1- C 2 55. BD*( 1) C 3- C 4 1.02 1.18 0.031 15. BD ( 1) C 1- C 2 69. BD*( 1) C 15- C 16 1.02 1.18 0.031 15. BD ( 1) C 1- C 2 104. RY ( 2) C 3 1.62 1.75 0.048 15. BD ( 1) C 1- C 2 168. RY ( 1) H 14 0.64 1.23 0.025 15. BD ( 1) C 1- C 2 170. RY ( 2) C 15 1.62 1.75 0.048 15. BD ( 1) C 1- C 2 234. RY ( 1) H 26 0.64 1.23 0.025 16. BD ( 2) C 1- C 2 55. BD*( 1) C 3- C 4 0.95 0.83 0.025 16. BD ( 2) C 1- C 2 56. BD*( 2) C 3- C 4 9.38 0.30 0.047 16. BD ( 2) C 1- C 2 57. BD*( 1) C 3- C 8 0.92 0.84 0.025 16. BD ( 2) C 1- C 2 69. BD*( 1) C 15- C 16 0.95 0.83 0.025 16. BD ( 2) C 1- C 2 70. BD*( 2) C 15- C 16 9.38 0.30 0.047 16. BD ( 2) C 1- C 2 71. BD*( 1) C 15- C 20 0.92 0.84 0.025 16. BD ( 2) C 1- C 2 105. RY ( 3) C 3 0.84 1.31 0.030 16. BD ( 2) C 1- C 2 171. RY ( 3) C 15 0.84 1.31 0.030 17. BD ( 1) C 1- C 15 49. BD*( 1) C 1- C 2 1.91 1.22 0.043 17. BD ( 1) C 1- C 15 54. BD*( 1) C 2- H 14 1.54 1.02 0.035 17. BD ( 1) C 1- C 15 69. BD*( 1) C 15- C 16 1.46 1.12 0.036 17. BD ( 1) C 1- C 15 71. BD*( 1) C 15- C 20 1.62 1.13 0.038 17. BD ( 1) C 1- C 15 72. BD*( 1) C 16- C 17 1.78 1.14 0.040 17. BD ( 1) C 1- C 15 79. BD*( 1) C 19- C 20 1.72 1.15 0.040 17. BD ( 1) C 1- C 15 93. RY ( 1) C 2 1.15 1.68 0.039 17. BD ( 1) C 1- C 15 94. RY ( 2) C 2 1.24 1.41 0.037 17. BD ( 1) C 1- C 15 179. RY ( 1) C 16 1.30 1.82 0.043 17. BD ( 1) C 1- C 15 219. RY ( 1) C 20 0.94 1.83 0.037 18. BD ( 1) C 1- H 26 49. BD*( 1) C 1- C 2 0.86 1.14 0.028 18. BD ( 1) C 1- H 26 53. BD*( 1) C 2- C 3 5.98 0.96 0.068 18. BD ( 1) C 1- H 26 54. BD*( 1) C 2- H 14 0.61 0.94 0.021 18. BD ( 1) C 1- H 26 70. BD*( 2) C 15- C 16 1.23 0.51 0.022 18. BD ( 1) C 1- H 26 71. BD*( 1) C 15- C 20 2.94 1.05 0.050 18. BD ( 1) C 1- H 26 93. RY ( 1) C 2 1.07 1.60 0.037 18. BD ( 1) C 1- H 26 169. RY ( 1) C 15 0.54 1.73 0.027 19. BD ( 1) C 2- C 3 49. BD*( 1) C 1- C 2 1.91 1.22 0.043 19. BD ( 1) C 2- C 3 52. BD*( 1) C 1- H 26 1.54 1.02 0.035 19. BD ( 1) C 2- C 3 55. BD*( 1) C 3- C 4 1.46 1.12 0.036 19. BD ( 1) C 2- C 3 57. BD*( 1) C 3- C 8 1.62 1.13 0.038 19. BD ( 1) C 2- C 3 58. BD*( 1) C 4- C 5 1.78 1.14 0.040 19. BD ( 1) C 2- C 3 65. BD*( 1) C 7- C 8 1.72 1.15 0.040 19. BD ( 1) C 2- C 3 83. RY ( 1) C 1 1.15 1.68 0.039 19. BD ( 1) C 2- C 3 84. RY ( 2) C 1 1.24 1.41 0.037 19. BD ( 1) C 2- C 3 113. RY ( 1) C 4 1.30 1.82 0.043 19. BD ( 1) C 2- C 3 153. RY ( 1) C 8 0.94 1.83 0.037 20. BD ( 1) C 2- H 14 49. BD*( 1) C 1- C 2 0.86 1.14 0.028 20. BD ( 1) C 2- H 14 51. BD*( 1) C 1- C 15 5.98 0.96 0.068 20. BD ( 1) C 2- H 14 52. BD*( 1) C 1- H 26 0.61 0.94 0.021 20. BD ( 1) C 2- H 14 56. BD*( 2) C 3- C 4 1.23 0.51 0.022 20. BD ( 1) C 2- H 14 57. BD*( 1) C 3- C 8 2.94 1.05 0.050 20. BD ( 1) C 2- H 14 83. RY ( 1) C 1 1.07 1.60 0.037 20. BD ( 1) C 2- H 14 103. RY ( 1) C 3 0.54 1.73 0.027 21. BD ( 1) C 3- C 4 49. BD*( 1) C 1- C 2 1.40 1.24 0.037 21. BD ( 1) C 3- C 4 53. BD*( 1) C 2- C 3 1.53 1.07 0.036 21. BD ( 1) C 3- C 4 57. BD*( 1) C 3- C 8 2.25 1.15 0.045 21. BD ( 1) C 3- C 4 58. BD*( 1) C 4- C 5 1.66 1.17 0.039 21. BD ( 1) C 3- C 4 59. BD*( 1) C 4- H 13 0.97 1.05 0.029 21. BD ( 1) C 3- C 4 62. BD*( 1) C 5- H 12 1.77 1.05 0.039 21. BD ( 1) C 3- C 4 68. BD*( 1) C 8- H 9 1.86 1.06 0.040 21. BD ( 1) C 3- C 4 93. RY ( 1) C 2 1.05 1.70 0.038 21. BD ( 1) C 3- C 4 123. RY ( 1) C 5 1.05 1.84 0.039 21. BD ( 1) C 3- C 4 124. RY ( 2) C 5 0.94 1.29 0.031 21. BD ( 1) C 3- C 4 153. RY ( 1) C 8 0.67 1.85 0.032 22. BD ( 2) C 3- C 4 49. BD*( 1) C 1- C 2 1.01 0.90 0.027 22. BD ( 2) C 3- C 4 50. BD*( 2) C 1- C 2 11.82 0.29 0.053 22. BD ( 2) C 3- C 4 54. BD*( 1) C 2- H 14 0.77 0.71 0.021 22. BD ( 2) C 3- C 4 61. BD*( 2) C 5- C 6 21.01 0.28 0.068 22. BD ( 2) C 3- C 4 66. BD*( 2) C 7- C 8 19.76 0.28 0.066 22. BD ( 2) C 3- C 4 95. RY ( 3) C 2 0.77 1.20 0.027 22. BD ( 2) C 3- C 4 116. RY ( 4) C 4 0.57 1.13 0.023 22. BD ( 2) C 3- C 4 126. RY ( 4) C 5 1.71 0.96 0.036 22. BD ( 2) C 3- C 4 155. RY ( 3) C 8 1.17 1.80 0.041 23. BD ( 1) C 3- C 8 50. BD*( 2) C 1- C 2 0.54 0.63 0.016 23. BD ( 1) C 3- C 8 53. BD*( 1) C 2- C 3 1.74 1.07 0.038 23. BD ( 1) C 3- C 8 54. BD*( 1) C 2- H 14 0.75 1.04 0.025 23. BD ( 1) C 3- C 8 55. BD*( 1) C 3- C 4 2.29 1.15 0.046 23. BD ( 1) C 3- C 8 59. BD*( 1) C 4- H 13 1.84 1.05 0.039 23. BD ( 1) C 3- C 8 65. BD*( 1) C 7- C 8 1.70 1.17 0.040 23. BD ( 1) C 3- C 8 67. BD*( 1) C 7- H 10 1.75 1.06 0.038 23. BD ( 1) C 3- C 8 68. BD*( 1) C 8- H 9 1.04 1.06 0.030 23. BD ( 1) C 3- C 8 93. RY ( 1) C 2 0.67 1.70 0.030 23. BD ( 1) C 3- C 8 113. RY ( 1) C 4 0.65 1.85 0.031 23. BD ( 1) C 3- C 8 143. RY ( 1) C 7 1.06 1.84 0.039 23. BD ( 1) C 3- C 8 144. RY ( 2) C 7 0.93 1.30 0.031 24. BD ( 1) C 4- C 5 53. BD*( 1) C 2- C 3 2.49 1.07 0.046 24. BD ( 1) C 4- C 5 55. BD*( 1) C 3- C 4 1.82 1.15 0.041 24. BD ( 1) C 4- C 5 59. BD*( 1) C 4- H 13 1.07 1.06 0.030 24. BD ( 1) C 4- C 5 60. BD*( 1) C 5- C 6 1.65 1.17 0.039 24. BD ( 1) C 4- C 5 62. BD*( 1) C 5- H 12 1.02 1.06 0.029 24. BD ( 1) C 4- C 5 64. BD*( 1) C 6- H 11 1.92 1.06 0.040 24. BD ( 1) C 4- C 5 104. RY ( 2) C 3 2.02 1.72 0.053 24. BD ( 1) C 4- C 5 133. RY ( 1) C 6 0.92 1.85 0.037 24. BD ( 1) C 4- C 5 134. RY ( 2) C 6 0.84 1.29 0.029 25. BD ( 1) C 4- H 13 57. BD*( 1) C 3- C 8 3.44 1.06 0.054 25. BD ( 1) C 4- H 13 60. BD*( 1) C 5- C 6 3.09 1.07 0.051 25. BD ( 1) C 4- H 13 103. RY ( 1) C 3 0.86 1.74 0.035 25. BD ( 1) C 4- H 13 123. RY ( 1) C 5 0.94 1.75 0.036 26. BD ( 1) C 5- C 6 58. BD*( 1) C 4- C 5 1.64 1.17 0.039 26. BD ( 1) C 5- C 6 59. BD*( 1) C 4- H 13 1.94 1.05 0.040 26. BD ( 1) C 5- C 6 62. BD*( 1) C 5- H 12 1.02 1.06 0.029 26. BD ( 1) C 5- C 6 63. BD*( 1) C 6- C 7 1.54 1.16 0.038 26. BD ( 1) C 5- C 6 64. BD*( 1) C 6- H 11 1.01 1.06 0.029 26. BD ( 1) C 5- C 6 67. BD*( 1) C 7- H 10 1.94 1.06 0.040 26. BD ( 1) C 5- C 6 113. RY ( 1) C 4 0.89 1.85 0.036 26. BD ( 1) C 5- C 6 114. RY ( 2) C 4 0.99 1.38 0.033 26. BD ( 1) C 5- C 6 143. RY ( 1) C 7 0.95 1.85 0.038 26. BD ( 1) C 5- C 6 144. RY ( 2) C 7 0.89 1.30 0.030 27. BD ( 2) C 5- C 6 56. BD*( 2) C 3- C 4 20.52 0.28 0.068 27. BD ( 2) C 5- C 6 66. BD*( 2) C 7- C 8 19.94 0.28 0.067 27. BD ( 2) C 5- C 6 116. RY ( 4) C 4 1.97 1.13 0.042 27. BD ( 2) C 5- C 6 146. RY ( 4) C 7 1.54 0.96 0.034 28. BD ( 1) C 5- H 12 55. BD*( 1) C 3- C 4 3.28 1.06 0.052 28. BD ( 1) C 5- H 12 63. BD*( 1) C 6- C 7 3.02 1.07 0.051 28. BD ( 1) C 5- H 12 113. RY ( 1) C 4 0.86 1.75 0.035 28. BD ( 1) C 5- H 12 133. RY ( 1) C 6 0.92 1.75 0.036 29. BD ( 1) C 6- C 7 60. BD*( 1) C 5- C 6 1.54 1.17 0.038 29. BD ( 1) C 6- C 7 62. BD*( 1) C 5- H 12 1.98 1.06 0.041 29. BD ( 1) C 6- C 7 64. BD*( 1) C 6- H 11 1.00 1.06 0.029 29. BD ( 1) C 6- C 7 65. BD*( 1) C 7- C 8 1.62 1.17 0.039 29. BD ( 1) C 6- C 7 67. BD*( 1) C 7- H 10 1.00 1.06 0.029 29. BD ( 1) C 6- C 7 68. BD*( 1) C 8- H 9 1.86 1.07 0.040 29. BD ( 1) C 6- C 7 123. RY ( 1) C 5 0.93 1.85 0.037 29. BD ( 1) C 6- C 7 124. RY ( 2) C 5 0.90 1.30 0.031 29. BD ( 1) C 6- C 7 153. RY ( 1) C 8 1.06 1.86 0.040 29. BD ( 1) C 6- C 7 154. RY ( 2) C 8 0.82 1.38 0.030 30. BD ( 1) C 6- H 11 58. BD*( 1) C 4- C 5 3.05 1.07 0.051 30. BD ( 1) C 6- H 11 65. BD*( 1) C 7- C 8 3.04 1.08 0.051 30. BD ( 1) C 6- H 11 123. RY ( 1) C 5 0.92 1.75 0.036 30. BD ( 1) C 6- H 11 143. RY ( 1) C 7 0.92 1.75 0.036 31. BD ( 1) C 7- C 8 53. BD*( 1) C 2- C 3 2.71 1.07 0.048 31. BD ( 1) C 7- C 8 57. BD*( 1) C 3- C 8 1.85 1.16 0.041 31. BD ( 1) C 7- C 8 63. BD*( 1) C 6- C 7 1.64 1.16 0.039 31. BD ( 1) C 7- C 8 64. BD*( 1) C 6- H 11 1.88 1.06 0.040 31. BD ( 1) C 7- C 8 67. BD*( 1) C 7- H 10 1.02 1.06 0.029 31. BD ( 1) C 7- C 8 68. BD*( 1) C 8- H 9 1.13 1.07 0.031 31. BD ( 1) C 7- C 8 103. RY ( 1) C 3 2.20 1.84 0.057 31. BD ( 1) C 7- C 8 133. RY ( 1) C 6 0.90 1.85 0.036 31. BD ( 1) C 7- C 8 134. RY ( 2) C 6 0.85 1.29 0.030 32. BD ( 2) C 7- C 8 56. BD*( 2) C 3- C 4 19.92 0.28 0.067 32. BD ( 2) C 7- C 8 61. BD*( 2) C 5- C 6 20.17 0.28 0.067 32. BD ( 2) C 7- C 8 107. RY ( 5) C 3 0.59 1.99 0.031 32. BD ( 2) C 7- C 8 136. RY ( 4) C 6 1.95 1.05 0.040 33. BD ( 1) C 7- H 10 57. BD*( 1) C 3- C 8 3.36 1.06 0.053 33. BD ( 1) C 7- H 10 60. BD*( 1) C 5- C 6 3.03 1.07 0.051 33. BD ( 1) C 7- H 10 65. BD*( 1) C 7- C 8 0.50 1.08 0.021 33. BD ( 1) C 7- H 10 133. RY ( 1) C 6 0.90 1.75 0.035 33. BD ( 1) C 7- H 10 153. RY ( 1) C 8 0.94 1.76 0.036 34. BD ( 1) C 8- H 9 55. BD*( 1) C 3- C 4 3.46 1.05 0.054 34. BD ( 1) C 8- H 9 57. BD*( 1) C 3- C 8 0.56 1.05 0.022 34. BD ( 1) C 8- H 9 63. BD*( 1) C 6- C 7 3.18 1.06 0.052 34. BD ( 1) C 8- H 9 65. BD*( 1) C 7- C 8 0.55 1.07 0.022 34. BD ( 1) C 8- H 9 103. RY ( 1) C 3 1.06 1.74 0.038 34. BD ( 1) C 8- H 9 143. RY ( 1) C 7 0.97 1.75 0.037 35. BD ( 1) C 15- C 16 49. BD*( 1) C 1- C 2 1.40 1.24 0.037 35. BD ( 1) C 15- C 16 51. BD*( 1) C 1- C 15 1.53 1.07 0.036 35. BD ( 1) C 15- C 16 71. BD*( 1) C 15- C 20 2.25 1.15 0.045 35. BD ( 1) C 15- C 16 72. BD*( 1) C 16- C 17 1.66 1.17 0.039 35. BD ( 1) C 15- C 16 73. BD*( 1) C 16- H 25 0.97 1.05 0.029 35. BD ( 1) C 15- C 16 76. BD*( 1) C 17- H 24 1.77 1.05 0.039 35. BD ( 1) C 15- C 16 82. BD*( 1) C 20- H 21 1.86 1.06 0.040 35. BD ( 1) C 15- C 16 83. RY ( 1) C 1 1.05 1.70 0.038 35. BD ( 1) C 15- C 16 189. RY ( 1) C 17 1.05 1.84 0.039 35. BD ( 1) C 15- C 16 190. RY ( 2) C 17 0.94 1.29 0.031 35. BD ( 1) C 15- C 16 219. RY ( 1) C 20 0.67 1.85 0.032 36. BD ( 2) C 15- C 16 49. BD*( 1) C 1- C 2 1.01 0.90 0.027 36. BD ( 2) C 15- C 16 50. BD*( 2) C 1- C 2 11.82 0.29 0.053 36. BD ( 2) C 15- C 16 52. BD*( 1) C 1- H 26 0.77 0.71 0.021 36. BD ( 2) C 15- C 16 75. BD*( 2) C 17- C 18 21.01 0.28 0.068 36. BD ( 2) C 15- C 16 80. BD*( 2) C 19- C 20 19.76 0.28 0.066 36. BD ( 2) C 15- C 16 85. RY ( 3) C 1 0.77 1.20 0.027 36. BD ( 2) C 15- C 16 182. RY ( 4) C 16 0.57 1.13 0.023 36. BD ( 2) C 15- C 16 192. RY ( 4) C 17 1.71 0.96 0.036 36. BD ( 2) C 15- C 16 221. RY ( 3) C 20 1.17 1.80 0.041 37. BD ( 1) C 15- C 20 50. BD*( 2) C 1- C 2 0.54 0.63 0.016 37. BD ( 1) C 15- C 20 51. BD*( 1) C 1- C 15 1.74 1.07 0.038 37. BD ( 1) C 15- C 20 52. BD*( 1) C 1- H 26 0.75 1.04 0.025 37. BD ( 1) C 15- C 20 69. BD*( 1) C 15- C 16 2.29 1.15 0.046 37. BD ( 1) C 15- C 20 73. BD*( 1) C 16- H 25 1.84 1.05 0.039 37. BD ( 1) C 15- C 20 79. BD*( 1) C 19- C 20 1.70 1.17 0.040 37. BD ( 1) C 15- C 20 81. BD*( 1) C 19- H 22 1.75 1.06 0.038 37. BD ( 1) C 15- C 20 82. BD*( 1) C 20- H 21 1.04 1.06 0.030 37. BD ( 1) C 15- C 20 83. RY ( 1) C 1 0.67 1.70 0.030 37. BD ( 1) C 15- C 20 179. RY ( 1) C 16 0.65 1.85 0.031 37. BD ( 1) C 15- C 20 209. RY ( 1) C 19 1.06 1.84 0.039 37. BD ( 1) C 15- C 20 210. RY ( 2) C 19 0.93 1.30 0.031 38. BD ( 1) C 16- C 17 51. BD*( 1) C 1- C 15 2.49 1.07 0.046 38. BD ( 1) C 16- C 17 69. BD*( 1) C 15- C 16 1.82 1.15 0.041 38. BD ( 1) C 16- C 17 73. BD*( 1) C 16- H 25 1.07 1.06 0.030 38. BD ( 1) C 16- C 17 74. BD*( 1) C 17- C 18 1.65 1.17 0.039 38. BD ( 1) C 16- C 17 76. BD*( 1) C 17- H 24 1.02 1.06 0.029 38. BD ( 1) C 16- C 17 78. BD*( 1) C 18- H 23 1.92 1.06 0.040 38. BD ( 1) C 16- C 17 170. RY ( 2) C 15 2.02 1.72 0.053 38. BD ( 1) C 16- C 17 199. RY ( 1) C 18 0.92 1.85 0.037 38. BD ( 1) C 16- C 17 200. RY ( 2) C 18 0.84 1.29 0.029 39. BD ( 1) C 16- H 25 71. BD*( 1) C 15- C 20 3.44 1.06 0.054 39. BD ( 1) C 16- H 25 74. BD*( 1) C 17- C 18 3.09 1.07 0.051 39. BD ( 1) C 16- H 25 169. RY ( 1) C 15 0.86 1.74 0.035 39. BD ( 1) C 16- H 25 189. RY ( 1) C 17 0.94 1.75 0.036 40. BD ( 1) C 17- C 18 72. BD*( 1) C 16- C 17 1.64 1.17 0.039 40. BD ( 1) C 17- C 18 73. BD*( 1) C 16- H 25 1.94 1.05 0.040 40. BD ( 1) C 17- C 18 76. BD*( 1) C 17- H 24 1.02 1.06 0.029 40. BD ( 1) C 17- C 18 77. BD*( 1) C 18- C 19 1.54 1.16 0.038 40. BD ( 1) C 17- C 18 78. BD*( 1) C 18- H 23 1.01 1.06 0.029 40. BD ( 1) C 17- C 18 81. BD*( 1) C 19- H 22 1.94 1.06 0.040 40. BD ( 1) C 17- C 18 179. RY ( 1) C 16 0.89 1.85 0.036 40. BD ( 1) C 17- C 18 180. RY ( 2) C 16 0.99 1.38 0.033 40. BD ( 1) C 17- C 18 209. RY ( 1) C 19 0.95 1.85 0.038 40. BD ( 1) C 17- C 18 210. RY ( 2) C 19 0.89 1.30 0.030 41. BD ( 2) C 17- C 18 70. BD*( 2) C 15- C 16 20.52 0.28 0.068 41. BD ( 2) C 17- C 18 80. BD*( 2) C 19- C 20 19.94 0.28 0.067 41. BD ( 2) C 17- C 18 182. RY ( 4) C 16 1.97 1.13 0.042 41. BD ( 2) C 17- C 18 212. RY ( 4) C 19 1.54 0.96 0.034 42. BD ( 1) C 17- H 24 69. BD*( 1) C 15- C 16 3.28 1.06 0.052 42. BD ( 1) C 17- H 24 77. BD*( 1) C 18- C 19 3.02 1.07 0.051 42. BD ( 1) C 17- H 24 179. RY ( 1) C 16 0.86 1.75 0.035 42. BD ( 1) C 17- H 24 199. RY ( 1) C 18 0.92 1.75 0.036 43. BD ( 1) C 18- C 19 74. BD*( 1) C 17- C 18 1.54 1.17 0.038 43. BD ( 1) C 18- C 19 76. BD*( 1) C 17- H 24 1.98 1.06 0.041 43. BD ( 1) C 18- C 19 78. BD*( 1) C 18- H 23 1.00 1.06 0.029 43. BD ( 1) C 18- C 19 79. BD*( 1) C 19- C 20 1.62 1.17 0.039 43. BD ( 1) C 18- C 19 81. BD*( 1) C 19- H 22 1.00 1.06 0.029 43. BD ( 1) C 18- C 19 82. BD*( 1) C 20- H 21 1.86 1.07 0.040 43. BD ( 1) C 18- C 19 189. RY ( 1) C 17 0.93 1.85 0.037 43. BD ( 1) C 18- C 19 190. RY ( 2) C 17 0.90 1.30 0.031 43. BD ( 1) C 18- C 19 219. RY ( 1) C 20 1.06 1.86 0.040 43. BD ( 1) C 18- C 19 220. RY ( 2) C 20 0.82 1.38 0.030 44. BD ( 1) C 18- H 23 72. BD*( 1) C 16- C 17 3.05 1.07 0.051 44. BD ( 1) C 18- H 23 79. BD*( 1) C 19- C 20 3.04 1.08 0.051 44. BD ( 1) C 18- H 23 189. RY ( 1) C 17 0.92 1.75 0.036 44. BD ( 1) C 18- H 23 209. RY ( 1) C 19 0.92 1.75 0.036 45. BD ( 1) C 19- C 20 51. BD*( 1) C 1- C 15 2.71 1.07 0.048 45. BD ( 1) C 19- C 20 71. BD*( 1) C 15- C 20 1.85 1.16 0.041 45. BD ( 1) C 19- C 20 77. BD*( 1) C 18- C 19 1.64 1.16 0.039 45. BD ( 1) C 19- C 20 78. BD*( 1) C 18- H 23 1.88 1.06 0.040 45. BD ( 1) C 19- C 20 81. BD*( 1) C 19- H 22 1.02 1.06 0.029 45. BD ( 1) C 19- C 20 82. BD*( 1) C 20- H 21 1.13 1.07 0.031 45. BD ( 1) C 19- C 20 169. RY ( 1) C 15 2.20 1.84 0.057 45. BD ( 1) C 19- C 20 199. RY ( 1) C 18 0.90 1.85 0.036 45. BD ( 1) C 19- C 20 200. RY ( 2) C 18 0.85 1.29 0.030 46. BD ( 2) C 19- C 20 70. BD*( 2) C 15- C 16 19.92 0.28 0.067 46. BD ( 2) C 19- C 20 75. BD*( 2) C 17- C 18 20.17 0.28 0.067 46. BD ( 2) C 19- C 20 173. RY ( 5) C 15 0.59 1.99 0.031 46. BD ( 2) C 19- C 20 202. RY ( 4) C 18 1.95 1.05 0.040 47. BD ( 1) C 19- H 22 71. BD*( 1) C 15- C 20 3.36 1.06 0.053 47. BD ( 1) C 19- H 22 74. BD*( 1) C 17- C 18 3.03 1.07 0.051 47. BD ( 1) C 19- H 22 79. BD*( 1) C 19- C 20 0.50 1.08 0.021 47. BD ( 1) C 19- H 22 199. RY ( 1) C 18 0.90 1.75 0.035 47. BD ( 1) C 19- H 22 219. RY ( 1) C 20 0.94 1.76 0.036 48. BD ( 1) C 20- H 21 69. BD*( 1) C 15- C 16 3.46 1.05 0.054 48. BD ( 1) C 20- H 21 71. BD*( 1) C 15- C 20 0.56 1.05 0.022 48. BD ( 1) C 20- H 21 77. BD*( 1) C 18- C 19 3.18 1.06 0.052 48. BD ( 1) C 20- H 21 79. BD*( 1) C 19- C 20 0.55 1.07 0.022 48. BD ( 1) C 20- H 21 169. RY ( 1) C 15 1.06 1.74 0.038 48. BD ( 1) C 20- H 21 209. RY ( 1) C 19 0.97 1.75 0.037 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C14H12) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.19166 2. CR ( 1) C 2 2.00000 -10.19166 3. CR ( 1) C 3 2.00000 -10.19706 4. CR ( 1) C 4 2.00000 -10.18776 5. CR ( 1) C 5 2.00000 -10.18835 6. CR ( 1) C 6 2.00000 -10.18824 7. CR ( 1) C 7 2.00000 -10.18765 8. CR ( 1) C 8 2.00000 -10.18570 9. CR ( 1) C 15 2.00000 -10.19706 10. CR ( 1) C 16 2.00000 -10.18776 11. CR ( 1) C 17 2.00000 -10.18835 12. CR ( 1) C 18 2.00000 -10.18824 13. CR ( 1) C 19 2.00000 -10.18765 14. CR ( 1) C 20 2.00000 -10.18570 15. BD ( 1) C 1- C 2 1.98311 -0.60559 51(g),53(g),104(v),170(v) 52(g),54(g),55(v),69(v) 168(v),234(v) 16. BD ( 2) C 1- C 2 1.90340 -0.25780 56(v),70(v),55(v),69(v) 57(v),71(v),105(v),171(v) 17. BD ( 1) C 1- C 15 1.97705 -0.54936 49(g),72(v),79(v),71(g) 54(v),69(g),179(v),94(v) 93(v),219(v) 18. BD ( 1) C 1- H 26 1.97358 -0.46900 53(v),71(v),70(v),93(v) 49(g),54(v),169(v) 19. BD ( 1) C 2- C 3 1.97705 -0.54936 49(g),58(v),65(v),57(g) 52(v),55(g),113(v),84(v) 83(v),153(v) 20. BD ( 1) C 2- H 14 1.97358 -0.46900 51(v),57(v),56(v),83(v) 49(g),52(v),103(v) 21. BD ( 1) C 3- C 4 1.97526 -0.57254 57(g),68(v),62(v),58(g) 53(g),49(v),93(v),123(v) 59(g),124(v),153(v) 22. BD ( 2) C 3- C 4 1.63546 -0.23536 61(v),66(v),50(v),126(v) 155(v),49(v),95(v),54(v) 116(g) 23. BD ( 1) C 3- C 8 1.97430 -0.57285 55(g),59(v),67(v),53(g) 65(g),143(v),68(g),144(v) 54(v),93(v),113(v),50(v) 24. BD ( 1) C 4- C 5 1.98088 -0.57875 53(v),104(v),64(v),55(g) 60(g),59(g),62(g),133(v) 134(v) 25. BD ( 1) C 4- H 13 1.98295 -0.47896 57(v),60(v),123(v),103(v) 26. BD ( 1) C 5- C 6 1.98132 -0.57802 59(v),67(v),58(g),63(g) 62(g),64(g),114(v),143(v) 144(v),113(v) 27. BD ( 2) C 5- C 6 1.66116 -0.23904 56(v),66(v),116(v),146(v) 28. BD ( 1) C 5- H 12 1.98335 -0.48054 55(v),63(v),133(v),113(v) 29. BD ( 1) C 6- C 7 1.98149 -0.57706 62(v),68(v),65(g),60(g) 153(v),67(g),64(g),123(v) 124(v),154(v) 30. BD ( 1) C 6- H 11 1.98388 -0.48116 58(v),65(v),143(v),123(v) 31. BD ( 1) C 7- C 8 1.98062 -0.57781 53(v),103(v),64(v),57(g) 63(g),68(g),67(g),133(v) 134(v) 32. BD ( 2) C 7- C 8 1.67366 -0.23900 61(v),56(v),136(v),107(v) 33. BD ( 1) C 7- H 10 1.98316 -0.47907 57(v),60(v),153(v),133(v) 65(g) 34. BD ( 1) C 8- H 9 1.98202 -0.47481 55(v),63(v),103(v),143(v) 57(g),65(g) 35. BD ( 1) C 15- C 16 1.97526 -0.57254 71(g),82(v),76(v),72(g) 51(g),49(v),83(v),189(v) 73(g),190(v),219(v) 36. BD ( 2) C 15- C 16 1.63546 -0.23536 75(v),80(v),50(v),192(v) 221(v),49(v),85(v),52(v) 182(g) 37. BD ( 1) C 15- C 20 1.97430 -0.57285 69(g),73(v),81(v),51(g) 79(g),209(v),82(g),210(v) 52(v),83(v),179(v),50(v) 38. BD ( 1) C 16- C 17 1.98088 -0.57875 51(v),170(v),78(v),69(g) 74(g),73(g),76(g),199(v) 200(v) 39. BD ( 1) C 16- H 25 1.98295 -0.47896 71(v),74(v),189(v),169(v) 40. BD ( 1) C 17- C 18 1.98132 -0.57802 73(v),81(v),72(g),77(g) 76(g),78(g),180(v),209(v) 210(v),179(v) 41. BD ( 2) C 17- C 18 1.66116 -0.23904 70(v),80(v),182(v),212(v) 42. BD ( 1) C 17- H 24 1.98335 -0.48054 69(v),77(v),199(v),179(v) 43. BD ( 1) C 18- C 19 1.98149 -0.57706 76(v),82(v),79(g),74(g) 219(v),81(g),78(g),189(v) 190(v),220(v) 44. BD ( 1) C 18- H 23 1.98388 -0.48116 72(v),79(v),209(v),189(v) 45. BD ( 1) C 19- C 20 1.98062 -0.57781 51(v),169(v),78(v),71(g) 77(g),82(g),81(g),199(v) 200(v) 46. BD ( 2) C 19- C 20 1.67366 -0.23900 75(v),70(v),202(v),173(v) 47. BD ( 1) C 19- H 22 1.98316 -0.47907 71(v),74(v),219(v),199(v) 79(g) 48. BD ( 1) C 20- H 21 1.98202 -0.47481 69(v),77(v),169(v),209(v) 71(g),79(g) ------ non-Lewis ---------------------------------- 49. BD*( 1) C 1- C 2 0.01267 0.66776 50. BD*( 2) C 1- C 2 0.10655 0.05896 51. BD*( 1) C 1- C 15 0.02535 0.49285 52. BD*( 1) C 1- H 26 0.01275 0.47107 53. BD*( 1) C 2- C 3 0.02535 0.49285 54. BD*( 1) C 2- H 14 0.01275 0.47107 55. BD*( 1) C 3- C 4 0.02093 0.57530 56. BD*( 2) C 3- C 4 0.36973 0.04329 57. BD*( 1) C 3- C 8 0.02330 0.57722 58. BD*( 1) C 4- C 5 0.01325 0.59335 59. BD*( 1) C 4- H 13 0.01260 0.47673 60. BD*( 1) C 5- C 6 0.01465 0.58809 61. BD*( 2) C 5- C 6 0.33622 0.04155 62. BD*( 1) C 5- H 12 0.01211 0.48115 63. BD*( 1) C 6- C 7 0.01473 0.58618 64. BD*( 1) C 6- H 11 0.01208 0.48212 65. BD*( 1) C 7- C 8 0.01344 0.59647 66. BD*( 2) C 7- C 8 0.31236 0.04485 67. BD*( 1) C 7- H 10 0.01209 0.48243 68. BD*( 1) C 8- H 9 0.01240 0.49116 69. BD*( 1) C 15- C 16 0.02093 0.57530 70. BD*( 2) C 15- C 16 0.36973 0.04329 71. BD*( 1) C 15- C 20 0.02330 0.57722 72. BD*( 1) C 16- C 17 0.01325 0.59335 73. BD*( 1) C 16- H 25 0.01260 0.47673 74. BD*( 1) C 17- C 18 0.01465 0.58809 75. BD*( 2) C 17- C 18 0.33622 0.04155 76. BD*( 1) C 17- H 24 0.01211 0.48115 77. BD*( 1) C 18- C 19 0.01473 0.58618 78. BD*( 1) C 18- H 23 0.01208 0.48212 79. BD*( 1) C 19- C 20 0.01344 0.59647 80. BD*( 2) C 19- C 20 0.31236 0.04485 81. BD*( 1) C 19- H 22 0.01209 0.48243 82. BD*( 1) C 20- H 21 0.01240 0.49116 83. RY ( 1) C 1 0.00524 1.12823 84. RY ( 2) C 1 0.00270 0.85611 85. RY ( 3) C 1 0.00090 0.96917 86. RY ( 4) C 1 0.00050 1.68197 87. RY ( 5) C 1 0.00023 1.34255 88. RY ( 6) C 1 0.00008 2.17033 89. RY ( 7) C 1 0.00003 4.01572 90. RY ( 8) C 1 0.00001 2.00699 91. RY ( 9) C 1 0.00000 2.38570 92. RY (10) C 1 0.00000 2.00750 93. RY ( 1) C 2 0.00524 1.12823 94. RY ( 2) C 2 0.00270 0.85611 95. RY ( 3) C 2 0.00090 0.96917 96. RY ( 4) C 2 0.00050 1.68197 97. RY ( 5) C 2 0.00023 1.34255 98. RY ( 6) C 2 0.00008 2.17033 99. RY ( 7) C 2 0.00003 4.01572 100. RY ( 8) C 2 0.00001 2.00699 101. RY ( 9) C 2 0.00000 2.38570 102. RY (10) C 2 0.00000 2.00750 103. RY ( 1) C 3 0.00513 1.26272 104. RY ( 2) C 3 0.00437 1.14199 105. RY ( 3) C 3 0.00089 1.04875 106. RY ( 4) C 3 0.00068 1.91465 107. RY ( 5) C 3 0.00047 1.75599 108. RY ( 6) C 3 0.00020 1.17616 109. RY ( 7) C 3 0.00016 2.46904 110. RY ( 8) C 3 0.00007 3.74880 111. RY ( 9) C 3 0.00002 2.62661 112. RY (10) C 3 0.00000 2.33574 113. RY ( 1) C 4 0.00475 1.27413 114. RY ( 2) C 4 0.00205 0.79988 115. RY ( 3) C 4 0.00065 1.75239 116. RY ( 4) C 4 0.00047 0.89459 117. RY ( 5) C 4 0.00019 1.17967 118. RY ( 6) C 4 0.00008 2.37886 119. RY ( 7) C 4 0.00004 3.75523 120. RY ( 8) C 4 0.00001 2.00423 121. RY ( 9) C 4 0.00000 2.23324 122. RY (10) C 4 0.00000 2.34575 123. RY ( 1) C 5 0.00466 1.26988 124. RY ( 2) C 5 0.00241 0.71892 125. RY ( 3) C 5 0.00066 1.94821 126. RY ( 4) C 5 0.00040 0.72183 127. RY ( 5) C 5 0.00014 1.02801 128. RY ( 6) C 5 0.00012 2.34955 129. RY ( 7) C 5 0.00004 4.22313 130. RY ( 8) C 5 0.00000 2.14560 131. RY ( 9) C 5 0.00000 1.84903 132. RY (10) C 5 0.00000 2.21812 133. RY ( 1) C 6 0.00454 1.27417 134. RY ( 2) C 6 0.00220 0.71532 135. RY ( 3) C 6 0.00063 1.84389 136. RY ( 4) C 6 0.00052 0.80670 137. RY ( 5) C 6 0.00012 2.06994 138. RY ( 6) C 6 0.00011 1.29048 139. RY ( 7) C 6 0.00004 4.22649 140. RY ( 8) C 6 0.00000 2.15406 141. RY ( 9) C 6 0.00000 1.73704 142. RY (10) C 6 0.00000 2.32875 143. RY ( 1) C 7 0.00475 1.27161 144. RY ( 2) C 7 0.00239 0.72533 145. RY ( 3) C 7 0.00065 1.95539 146. RY ( 4) C 7 0.00039 0.72038 147. RY ( 5) C 7 0.00015 1.01490 148. RY ( 6) C 7 0.00012 2.35231 149. RY ( 7) C 7 0.00005 4.22538 150. RY ( 8) C 7 0.00000 2.01955 151. RY ( 9) C 7 0.00000 1.92666 152. RY (10) C 7 0.00000 2.28118 153. RY ( 1) C 8 0.00455 1.28106 154. RY ( 2) C 8 0.00209 0.79996 155. RY ( 3) C 8 0.00061 1.56417 156. RY ( 4) C 8 0.00057 1.08631 157. RY ( 5) C 8 0.00021 1.20366 158. RY ( 6) C 8 0.00009 2.34615 159. RY ( 7) C 8 0.00004 2.27552 160. RY ( 8) C 8 0.00004 3.49624 161. RY ( 9) C 8 0.00001 2.43939 162. RY (10) C 8 0.00000 2.26584 163. RY ( 1) H 9 0.00093 0.65450 164. RY ( 1) H 10 0.00084 0.57914 165. RY ( 1) H 11 0.00081 0.57696 166. RY ( 1) H 12 0.00085 0.57730 167. RY ( 1) H 13 0.00106 0.58774 168. RY ( 1) H 14 0.00126 0.62567 169. RY ( 1) C 15 0.00513 1.26272 170. RY ( 2) C 15 0.00437 1.14199 171. RY ( 3) C 15 0.00089 1.04875 172. RY ( 4) C 15 0.00068 1.91465 173. RY ( 5) C 15 0.00047 1.75599 174. RY ( 6) C 15 0.00020 1.17616 175. RY ( 7) C 15 0.00016 2.46904 176. RY ( 8) C 15 0.00007 3.74880 177. RY ( 9) C 15 0.00002 2.62661 178. RY (10) C 15 0.00000 2.33574 179. RY ( 1) C 16 0.00475 1.27413 180. RY ( 2) C 16 0.00205 0.79988 181. RY ( 3) C 16 0.00065 1.75239 182. RY ( 4) C 16 0.00047 0.89459 183. RY ( 5) C 16 0.00019 1.17967 184. RY ( 6) C 16 0.00008 2.37886 185. RY ( 7) C 16 0.00004 3.75523 186. RY ( 8) C 16 0.00001 2.00423 187. RY ( 9) C 16 0.00000 2.23324 188. RY (10) C 16 0.00000 2.34575 189. RY ( 1) C 17 0.00466 1.26988 190. RY ( 2) C 17 0.00241 0.71892 191. RY ( 3) C 17 0.00066 1.94821 192. RY ( 4) C 17 0.00040 0.72183 193. RY ( 5) C 17 0.00014 1.02801 194. RY ( 6) C 17 0.00012 2.34955 195. RY ( 7) C 17 0.00004 4.22313 196. RY ( 8) C 17 0.00000 2.14560 197. RY ( 9) C 17 0.00000 1.84903 198. RY (10) C 17 0.00000 2.21812 199. RY ( 1) C 18 0.00454 1.27417 200. RY ( 2) C 18 0.00220 0.71532 201. RY ( 3) C 18 0.00063 1.84389 202. RY ( 4) C 18 0.00052 0.80670 203. RY ( 5) C 18 0.00012 2.06994 204. RY ( 6) C 18 0.00011 1.29048 205. RY ( 7) C 18 0.00004 4.22649 206. RY ( 8) C 18 0.00000 2.15406 207. RY ( 9) C 18 0.00000 1.73704 208. RY (10) C 18 0.00000 2.32875 209. RY ( 1) C 19 0.00475 1.27161 210. RY ( 2) C 19 0.00239 0.72533 211. RY ( 3) C 19 0.00065 1.95539 212. RY ( 4) C 19 0.00039 0.72038 213. RY ( 5) C 19 0.00015 1.01490 214. RY ( 6) C 19 0.00012 2.35231 215. RY ( 7) C 19 0.00005 4.22538 216. RY ( 8) C 19 0.00000 2.01955 217. RY ( 9) C 19 0.00000 1.92666 218. RY (10) C 19 0.00000 2.28118 219. RY ( 1) C 20 0.00455 1.28106 220. RY ( 2) C 20 0.00209 0.79996 221. RY ( 3) C 20 0.00061 1.56417 222. RY ( 4) C 20 0.00057 1.08631 223. RY ( 5) C 20 0.00021 1.20366 224. RY ( 6) C 20 0.00009 2.34615 225. RY ( 7) C 20 0.00004 2.27552 226. RY ( 8) C 20 0.00004 3.49624 227. RY ( 9) C 20 0.00001 2.43939 228. RY (10) C 20 0.00000 2.26584 229. RY ( 1) H 21 0.00093 0.65450 230. RY ( 1) H 22 0.00084 0.57914 231. RY ( 1) H 23 0.00081 0.57696 232. RY ( 1) H 24 0.00085 0.57730 233. RY ( 1) H 25 0.00106 0.58774 234. RY ( 1) H 26 0.00126 0.62567 ------------------------------- Total Lewis 93.30676 ( 97.1945%) Valence non-Lewis 2.55523 ( 2.6617%) Rydberg non-Lewis 0.13801 ( 0.1438%) ------------------------------- Total unit 1 96.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND D 1 2 S 1 15 S 1 26 S 2 3 S 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 15 16 S 15 20 S 16 17 S 16 25 D 17 18 S 17 24 S 18 19 S 18 23 D 19 20 S 19 22 S 20 21 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C2 symmetry, 2 symmetry operator(s), 2 unique atom permutation(s) 4 initial TOPO matrices: NLS = 1; NBI = 3; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 4/4 0.07201323 4 4 0 496 0 2.000 1.291 2 150/468 0.07066822 153 560 0 0 0 0.148 0.041 QPNRT(150/468): D(0)=0.10730251; D(w)=0.07066822; dbmax=0.148; dbrms=0.041 Timing(sec): search=23.31; Gram matrix=9.73; minimize=1.39; other=0.55 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 2. C 2 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 3. C 0 1 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 2 0 0 0 0 0 0 0 1 0 0 0 0 5. C 0 0 0 2 0 1 0 0 0 0 0 1 0 0 0 0 0 6. C 0 0 0 0 1 0 2 0 0 0 1 0 0 0 0 0 0 7. C 0 0 0 0 0 2 0 1 0 1 0 0 0 0 0 0 0 8. C 0 0 2 0 0 0 1 0 1 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. C 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 16. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 2 17. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 18. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 19. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 21. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 25. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 26. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 22 23 24 25 26 ---- --- --- --- --- --- --- --- --- --- 1. C 0 0 0 0 0 0 0 0 1 2. C 0 0 0 0 0 0 0 0 0 3. C 0 0 0 0 0 0 0 0 0 4. C 0 0 0 0 0 0 0 0 0 5. C 0 0 0 0 0 0 0 0 0 6. C 0 0 0 0 0 0 0 0 0 7. C 0 0 0 0 0 0 0 0 0 8. C 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 0 15. C 0 0 2 0 0 0 0 0 0 16. C 0 0 0 0 0 0 0 1 0 17. C 1 0 0 0 0 0 1 0 0 18. C 0 2 0 0 0 1 0 0 0 19. C 2 0 1 0 1 0 0 0 0 20. C 0 1 0 1 0 0 0 0 0 21. H 0 0 1 0 0 0 0 0 0 22. H 0 1 0 0 0 0 0 0 0 23. H 1 0 0 0 0 0 0 0 0 24. H 0 0 0 0 0 0 0 0 0 25. H 0 0 0 0 0 0 0 0 0 26. H 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 8.83 2 8.78 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8 3 8.78 C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20 4 8.73 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20 5 1.09 ( C 1- C 2), C 1- C 15, ( C 15- C 20), C 2 6 1.09 ( C 1- C 2), C 2- C 3, ( C 3- C 8), C 1 7 1.05 ( C 1- C 2), C 2- C 3, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 1 8 1.05 ( C 1- C 2), C 1- C 15, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 2 9 1.04 ( C 1- C 2), C 1- C 15, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 16 10 1.04 ( C 1- C 2), C 2- C 3, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 4 11 1.02 ( C 1- C 2), C 2- C 3, ( C 3- C 8), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 1 12 1.02 ( C 1- C 2), C 1- C 15, C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 15- C 20), C 2 13 0.98 ( C 1- C 2), C 1- C 15, C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 2 14 0.98 ( C 1- C 2), C 2- C 3, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 1 15 0.97 ( C 1- C 2), C 2- C 3, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 4 16 0.97 ( C 1- C 2), C 1- C 15, C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 16 17 0.93 ( C 1- C 2), C 1- C 15, ( C 15- C 20), C 20 18 0.93 ( C 1- C 2), C 2- C 3, ( C 3- C 8), C 8 19 0.86 ( C 1- C 2), C 2- C 3, ( C 3- C 8), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 8 20 0.86 ( C 1- C 2), C 1- C 15, C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 15- C 20), C 20 21 0.64 C 1- C 2, ( C 1- H 26), ( C 2- C 3), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, H 26 22 0.64 C 1- C 2, ( C 1- C 15), ( C 2- H 14), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, H 14 23 0.64 C 1- C 2, ( C 1- C 15), ( C 2- H 14), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, H 14 24 0.64 C 1- C 2, ( C 1- H 26), ( C 2- C 3), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, H 26 25 0.63 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 12), ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 7 26 0.63 C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, C 17- C 18, ( C 17- H 24), ( C 18- C 19), ( C 18- C 19), C 19- C 20, C 19 27 0.63 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 8- H 9), C 6 28 0.63 C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), ( C 18- C 19), C 19- C 20, C 19- C 20, ( C 20- H 21), C 18 29 0.62 ( C 1- C 2), C 1- C 15, ( C 15- C 16), C 16 30 0.62 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 31 0.59 ( C 3- C 4), C 3- C 8, ( C 8- H 9), H 9 32 0.59 ( C 15- C 16), C 15- C 20, ( C 20- H 21), H 21 33 0.58 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, C 17- C 18, ( C 17- H 24), ( C 18- C 19), ( C 18- C 19), C 19- C 20, C 19 34 0.58 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 12), ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 7 35 0.58 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), ( C 18- C 19), C 19- C 20, C 19- C 20, ( C 20- H 21), C 18 36 0.58 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 8- H 9), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 6 37 0.57 C 16- C 17, ( C 16- H 25), ( C 17- C 18), C 18 38 0.57 C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 6 39 0.54 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 15- C 16), C 15- C 20, ( C 20- H 21), H 21 40 0.54 ( C 3- C 4), C 3- C 8, ( C 8- H 9), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, H 9 41 0.54 ( C 5- C 6), C 6- C 7, ( C 7- H 10), C 5 42 0.54 ( C 17- C 18), C 18- C 19, ( C 19- H 22), C 17 43 0.52 C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 6 44 0.52 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 16- C 17, ( C 16- H 25), ( C 17- C 18), C 18 45 0.50 C 15- C 16, ( C 15- C 20), ( C 16- C 17), ( C 16- C 17), C 17- C 18, C 17- C 18, ( C 18- C 19), ( C 18- H 23), C 19- C 20, H 23 46 0.50 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- H 11), C 7- C 8, H 11 47 0.48 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 17- C 18), C 18- C 19, ( C 19- H 22), C 17 48 0.48 ( C 5- C 6), C 6- C 7, ( C 7- H 10), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 5 49 0.48 C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), ( C 4- H 13), C 5- C 6, ( C 6- C 7), C 7- C 8, H 13 50 0.48 C 15- C 16, C 15- C 16, ( C 15- C 20), ( C 15- C 20), ( C 16- C 17), ( C 16- H 25), C 17- C 18, ( C 18- C 19), C 19- C 20, H 25 51 0.47 C 18- C 19, ( C 18- H 23), ( C 19- C 20), H 23 52 0.47 C 6- C 7, ( C 6- H 11), ( C 7- C 8), H 11 53 0.46 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 4 54 0.46 ( C 1- C 2), C 1- C 15, C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 15- C 16), C 16 55 0.45 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- H 11), C 7- C 8, C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, H 11 56 0.45 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 15- C 16, ( C 15- C 20), ( C 16- C 17), ( C 16- C 17), C 17- C 18, C 17- C 18, ( C 18- C 19), ( C 18- H 23), C 19- C 20, H 23 57 0.45 ( C 17- C 18), C 18- C 19, ( C 19- H 22), H 22 58 0.45 ( C 5- C 6), C 6- C 7, ( C 7- H 10), H 10 59 0.43 ( C 2- C 3), C 3- C 8, ( C 7- C 8), C 2 60 0.43 ( C 1- C 15), C 15- C 20, ( C 19- C 20), C 1 61 0.43 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 15- C 16, C 15- C 16, ( C 15- C 20), ( C 15- C 20), ( C 16- C 17), ( C 16- H 25), C 17- C 18, ( C 18- C 19), C 19- C 20, H 25 62 0.43 C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), ( C 4- H 13), C 5- C 6, ( C 6- C 7), C 7- C 8, C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, H 13 63 0.42 C 15- C 16, ( C 15- C 20), ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 19- C 20, ( C 19- H 22), C 15 64 0.42 C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 7- H 10), C 3 65 0.42 C 1- C 2, ( C 1- C 15), ( C 2- H 14), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 15 66 0.42 C 1- C 2, ( C 1- H 26), ( C 2- C 3), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 3 67 0.42 C 1- C 2, ( C 1- H 26), ( C 2- C 3), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 3 68 0.42 C 1- C 2, ( C 1- C 15), ( C 2- H 14), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 15 69 0.42 C 6- C 7, ( C 6- H 11), ( C 7- C 8), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, H 11 70 0.42 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 18- C 19, ( C 18- H 23), ( C 19- C 20), H 23 71 0.41 C 1- C 15, ( C 1- H 26), C 15- C 16, ( C 15- C 20), ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 20 72 0.41 C 2- C 3, ( C 2- H 14), C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 8 73 0.41 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 12), ( C 6- C 7), ( C 6- C 7), C 7- C 8, H 12 74 0.41 C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, C 17- C 18, ( C 17- H 24), ( C 18- C 19), ( C 18- C 19), C 19- C 20, H 24 75 0.40 ( C 2- C 3), C 3- C 8, ( C 7- C 8), C 7 76 0.40 ( C 1- C 15), C 15- C 20, ( C 19- C 20), C 19 77 0.40 ( C 5- C 6), C 6- C 7, ( C 7- H 10), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, H 10 78 0.40 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 17- C 18), C 18- C 19, ( C 19- H 22), H 22 79 0.40 C 15- C 16, ( C 15- C 20), ( C 16- C 17), ( C 16- C 17), C 17- C 18, C 17- C 18, ( C 18- C 19), ( C 18- H 23), C 19- C 20, C 16 80 0.40 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- H 11), C 7- C 8, C 4 81 0.39 C 15- C 16, C 15- C 16, ( C 15- C 20), ( C 15- C 20), ( C 16- C 17), ( C 16- H 25), C 17- C 18, ( C 18- C 19), C 19- C 20, C 20 82 0.39 C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), ( C 4- H 13), C 5- C 6, ( C 6- C 7), C 7- C 8, C 8 83 0.39 ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 5 84 0.39 ( C 1- C 15), C 15- C 16, C 15- C 16, ( C 15- C 20), ( C 16- C 17), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 17 85 0.38 ( C 1- C 15), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 15- C 20, ( C 19- C 20), C 1 86 0.38 ( C 2- C 3), C 3- C 8, ( C 7- C 8), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 2 87 0.38 ( C 3- C 4), C 4- C 5, ( C 5- H 12), H 12 88 0.38 ( C 15- C 16), C 16- C 17, ( C 17- H 24), H 24 89 0.37 C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 7- H 10), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 3 90 0.37 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 15- C 16, ( C 15- C 20), ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 19- C 20, ( C 19- H 22), C 15 91 0.37 ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 2 92 0.37 ( C 1- C 15), C 15- C 16, C 15- C 16, ( C 15- C 20), ( C 16- C 17), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 1 93 0.36 C 6- C 7, ( C 6- H 11), ( C 7- C 8), C 8 94 0.36 C 18- C 19, ( C 18- H 23), ( C 19- C 20), C 20 95 0.36 C 2- C 3, ( C 2- H 14), C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 8 96 0.36 C 1- C 15, ( C 1- H 26), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 15- C 16, ( C 15- C 20), ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 20 97 0.36 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, C 17- C 18, ( C 17- H 24), ( C 18- C 19), ( C 18- C 19), C 19- C 20, H 24 98 0.36 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 12), ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, H 12 99 0.35 ( C 1- C 15), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 15- C 20, ( C 19- C 20), C 19 100 0.35 ( C 2- C 3), C 3- C 8, ( C 7- C 8), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 7 101 0.35 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- H 11), C 7- C 8, C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 4 102 0.35 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 15- C 16, ( C 15- C 20), ( C 16- C 17), ( C 16- C 17), C 17- C 18, C 17- C 18, ( C 18- C 19), ( C 18- H 23), C 19- C 20, C 16 103 0.34 C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), ( C 4- H 13), C 5- C 6, ( C 6- C 7), C 7- C 8, C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 8 104 0.34 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 15- C 16, C 15- C 16, ( C 15- C 20), ( C 15- C 20), ( C 16- C 17), ( C 16- H 25), C 17- C 18, ( C 18- C 19), C 19- C 20, C 20 105 0.34 ( C 1- C 15), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 15- C 16, C 15- C 16, ( C 15- C 20), ( C 16- C 17), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 17 106 0.34 ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 5 107 0.33 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 15- C 16), C 16- C 17, ( C 17- H 24), H 24 108 0.33 ( C 3- C 4), C 4- C 5, ( C 5- H 12), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, H 12 109 0.32 ( C 1- C 2), ( C 2- C 3), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 1, C 2 110 0.32 ( C 1- C 2), ( C 1- C 15), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 1, C 2 111 0.32 ( C 1- C 15), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 15- C 16, C 15- C 16, ( C 15- C 20), ( C 16- C 17), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 1 112 0.32 ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 2 113 0.32 ( C 1- C 15), C 15- C 16, ( C 15- C 20), ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 1, C 15 114 0.32 ( C 2- C 3), C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 2, C 3 115 0.31 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 18- C 19, ( C 18- H 23), ( C 19- C 20), C 20 116 0.31 C 6- C 7, ( C 6- H 11), ( C 7- C 8), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 8 117 0.30 C 16- C 17, ( C 16- H 25), ( C 17- C 18), H 25 118 0.30 C 4- C 5, ( C 4- H 13), ( C 5- C 6), H 13 119 0.27 C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 7- H 10), H 10 120 0.27 C 15- C 16, ( C 15- C 20), ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 19- C 20, ( C 19- H 22), H 22 121 0.27 ( C 2- C 3), C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 2, C 3 122 0.27 ( C 1- C 15), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 15- C 16, ( C 15- C 20), ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 1, C 15 123 0.26 ( C 15- C 16), C 15- C 20, ( C 20- H 21), C 16 124 0.26 ( C 3- C 4), C 3- C 8, ( C 8- H 9), C 4 125 0.25 ( C 15- C 16), C 16- C 17, ( C 17- H 24), C 15 126 0.25 ( C 3- C 4), C 4- C 5, ( C 5- H 12), C 3 127 0.25 C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, H 13 128 0.25 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 16- C 17, ( C 16- H 25), ( C 17- C 18), H 25 129 0.22 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 15- C 16, ( C 15- C 20), ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 19- C 20, ( C 19- H 22), H 22 130 0.22 C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 7- H 10), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, H 10 131 0.21 ( C 3- C 4), C 3- C 8, ( C 8- H 9), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 4 132 0.21 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 15- C 16), C 15- C 20, ( C 20- H 21), C 16 133 0.20 C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), ( C 18- C 19), C 19- C 20, C 19- C 20, ( C 20- H 21), H 21 134 0.20 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 8- H 9), H 9 135 0.20 ( C 3- C 4), C 4- C 5, ( C 5- H 12), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 3 136 0.20 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 15- C 16), C 16- C 17, ( C 17- H 24), C 15 137 0.20 ( C 1- C 15), ( C 15- C 16), C 1, C 15 138 0.20 ( C 2- C 3), ( C 3- C 4), C 2, C 3 139 0.17 ( C 1- C 2), ( C 1- C 15), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 1, C 2 140 0.17 ( C 1- C 2), ( C 2- C 3), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 1, C 2 141 0.15 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 8- H 9), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, H 9 142 0.15 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), ( C 18- C 19), C 19- C 20, C 19- C 20, ( C 20- H 21), H 21 143 0.15 ( C 2- C 3), ( C 3- C 4), C 15- C 16, ( C 15- C 20), ( C 16- C 17), C 17- C 18, ( C 18- C 19), C 19- C 20, C 2, C 3 144 0.15 ( C 1- C 15), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 15- C 16), C 1, C 15 others 0.33 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0764 1.8517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.8180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0337 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.8517 0.0764 1.0311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.8180 --- 1.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0337 --- 0.0296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0311 0.0311 1.4520 0.0000 0.0000 0.0000 1.4463 0.0000 c 0.0000 1.0015 --- 1.4131 0.0000 0.0000 0.0000 1.4018 0.0000 i 0.0000 0.0296 --- 0.0390 0.0000 0.0000 0.0000 0.0445 0.0000 4. C t 0.0000 0.0000 1.4520 0.0431 1.4931 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4131 --- 1.4668 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0390 --- 0.0264 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4931 0.0175 1.5054 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4668 --- 1.4736 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0264 --- 0.0319 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.5054 0.0229 1.4951 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.4736 --- 1.4655 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0319 --- 0.0296 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4951 0.0197 1.5009 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.4655 --- 1.4712 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0296 --- 0.0296 0.0000 8. C t 0.0000 0.0000 1.4463 0.0000 0.0000 0.0000 1.5009 0.0397 0.9684 c 0.0000 0.0000 1.4018 0.0000 0.0000 0.0000 1.4712 --- 0.7270 i 0.0000 0.0000 0.0445 0.0000 0.0000 0.0000 0.0296 --- 0.2414 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9684 0.0148 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7270 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2414 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9685 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7353 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2332 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9675 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7357 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2318 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.9686 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7359 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2327 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.9672 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7374 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2298 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.9704 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. C t 1.0311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H t 0.9704 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0311 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.0015 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0296 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.9704 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7429 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2275 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.9672 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7374 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2298 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.9686 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7359 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2327 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.9675 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.9685 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0134 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0311 1.4520 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 1.4131 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0390 0.0000 0.0000 16. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4520 0.0431 1.4931 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.4131 --- 1.4668 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0390 --- 0.0264 0.0000 17. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4931 0.0175 1.5054 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4668 --- 1.4736 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0264 --- 0.0319 18. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5054 0.0229 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4736 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0319 --- 19. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4951 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4655 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0296 20. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4463 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.4018 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0445 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9675 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7357 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2318 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9686 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7359 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2327 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9672 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7374 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2298 0.0000 0.0000 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 22 23 24 25 26 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9704 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7429 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2275 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. C t 0.0000 1.4463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0445 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9672 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7374 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2298 0.0000 17. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9686 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7359 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2327 0.0000 0.0000 18. C t 1.4951 0.0000 0.0000 0.0000 0.9675 0.0000 0.0000 0.0000 c 1.4655 0.0000 0.0000 0.0000 0.7357 0.0000 0.0000 0.0000 i 0.0296 0.0000 0.0000 0.0000 0.2318 0.0000 0.0000 0.0000 19. C t 0.0197 1.5009 0.0000 0.9685 0.0000 0.0000 0.0000 0.0000 c --- 1.4712 0.0000 0.7353 0.0000 0.0000 0.0000 0.0000 i --- 0.0296 0.0000 0.2332 0.0000 0.0000 0.0000 0.0000 20. C t 1.5009 0.0397 0.9684 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4712 --- 0.7270 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0296 --- 0.2414 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.9684 0.0148 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7270 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2414 --- 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.9685 0.0000 0.0000 0.0133 0.0000 0.0000 0.0000 0.0000 c 0.7353 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.2332 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0183 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0147 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0134 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.8532 3.5624 0.2908 7.8591 2. C 3.8532 3.5624 0.2908 7.8591 3. C 3.9294 3.8164 0.1130 7.9211 4. C 3.9124 3.6172 0.2952 7.9110 5. C 3.9672 3.6762 0.2910 7.9694 6. C 3.9680 3.6747 0.2932 7.9819 7. C 3.9645 3.6721 0.2924 7.9683 8. C 3.9156 3.6000 0.3155 7.9105 9. H 0.9684 0.7270 0.2414 1.9664 10. H 0.9685 0.7353 0.2332 1.9636 11. H 0.9675 0.7357 0.2318 1.9716 12. H 0.9686 0.7359 0.2327 1.9667 13. H 0.9672 0.7374 0.2298 1.9636 14. H 0.9704 0.7429 0.2275 1.9677 15. C 3.9294 3.8164 0.1130 7.9211 16. C 3.9124 3.6172 0.2952 7.9110 17. C 3.9672 3.6762 0.2910 7.9694 18. C 3.9680 3.6747 0.2932 7.9819 19. C 3.9645 3.6721 0.2924 7.9683 20. C 3.9156 3.6000 0.3155 7.9105 21. H 0.9684 0.7270 0.2414 1.9664 22. H 0.9685 0.7353 0.2332 1.9636 23. H 0.9675 0.7357 0.2318 1.9716 24. H 0.9686 0.7359 0.2327 1.9667 25. H 0.9672 0.7374 0.2298 1.9636 26. H 0.9704 0.7429 0.2275 1.9677 $NRTSTR STR ! Wgt=8.83%; rhoNL=2.73454; D(0)=0.10812 BOND D 1 2 S 1 15 S 1 26 S 2 3 S 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 15 16 D 15 20 D 16 17 S 16 25 S 17 18 S 17 24 D 18 19 S 18 23 S 19 20 S 19 22 S 20 21 END END STR ! Wgt=8.78%; rhoNL=2.71389; D(0)=0.10771 BOND D 1 2 S 1 15 S 1 26 S 2 3 S 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 15 16 D 15 20 D 16 17 S 16 25 S 17 18 S 17 24 D 18 19 S 18 23 S 19 20 S 19 22 S 20 21 END END STR ! Wgt=8.78%; rhoNL=2.71389; D(0)=0.10771 BOND D 1 2 S 1 15 S 1 26 S 2 3 S 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 15 16 S 15 20 S 16 17 S 16 25 D 17 18 S 17 24 S 18 19 S 18 23 D 19 20 S 19 22 S 20 21 END END STR ! Wgt=8.73%; rhoNL=2.69324; D(0)=0.10730 BOND D 1 2 S 1 15 S 1 26 S 2 3 S 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 15 16 S 15 20 S 16 17 S 16 25 D 17 18 S 17 24 S 18 19 S 18 23 D 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.09%; rhoNL=3.94646; D(0)=0.12988 LONE 2 1 END BOND S 1 2 D 1 15 S 1 26 S 2 3 S 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 15 16 S 15 20 D 16 17 S 16 25 S 17 18 S 17 24 D 18 19 S 18 23 S 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.09%; rhoNL=3.94646; D(0)=0.12988 LONE 1 1 END BOND S 1 2 S 1 15 S 1 26 D 2 3 S 2 14 S 3 4 S 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 15 16 D 15 20 D 16 17 S 16 25 S 17 18 S 17 24 D 18 19 S 18 23 S 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.05%; rhoNL=3.93642; D(0)=0.12972 LONE 1 1 END BOND S 1 2 S 1 15 S 1 26 D 2 3 S 2 14 S 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 15 16 D 15 20 D 16 17 S 16 25 S 17 18 S 17 24 D 18 19 S 18 23 S 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.05%; rhoNL=3.93642; D(0)=0.12972 LONE 2 1 END BOND S 1 2 D 1 15 S 1 26 S 2 3 S 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 15 16 S 15 20 S 16 17 S 16 25 D 17 18 S 17 24 S 18 19 S 18 23 D 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.04%; rhoNL=3.94331; D(0)=0.12983 LONE 16 1 END BOND S 1 2 D 1 15 S 1 26 S 2 3 S 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 15 16 S 15 20 S 16 17 S 16 25 D 17 18 S 17 24 S 18 19 S 18 23 D 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.04%; rhoNL=3.94331; D(0)=0.12983 LONE 4 1 END BOND S 1 2 S 1 15 S 1 26 D 2 3 S 2 14 S 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 15 16 D 15 20 D 16 17 S 16 25 S 17 18 S 17 24 D 18 19 S 18 23 S 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.02%; rhoNL=3.92581; D(0)=0.12954 LONE 1 1 END BOND S 1 2 S 1 15 S 1 26 D 2 3 S 2 14 S 3 4 S 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 15 16 S 15 20 S 16 17 S 16 25 D 17 18 S 17 24 S 18 19 S 18 23 D 19 20 S 19 22 S 20 21 END END STR ! Wgt=1.02%; rhoNL=3.92581; D(0)=0.12954 LONE 2 1 END BOND S 1 2 D 1 15 S 1 26 S 2 3 S 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 15 16 S 15 20 D 16 17 S 16 25 S 17 18 S 17 24 D 18 19 S 18 23 S 19 20 S 19 22 S 20 21 END END $END NBO analysis completed in 37.16 CPU seconds (37 wall seconds) Maximum scratch memory used by NBO was 56240519 words (429.08 MB) Maximum scratch memory used by G16NBO was 92317 words (0.70 MB) Opening RunExU unformatted file "/scratch/webmo-13362/515469/Gau-7951.EUF" Read unf file /scratch/webmo-13362/515469/Gau-7951.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C14H12 cis stilbene NAtoms= 26 NBasis= 234 NBsUse= 234 ICharg= 0 Multip= 1 NE= 96 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 26 LenBuf= 4000 NRI=1 N= 26 Recovered energy= -540.701936646 dipole= 0.000000000000 -0.000000000000 -0.077199106884 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C14H12\BESSELMAN\10-Sep-2020\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ C14H12 cis stilbene\\0,1\C\C,1,1.349665113\C,2,1.47509256,1,131.156732 2\C,3,1.406786321,2,118.7513908,1,150.0880033,0\C,4,1.393861231,3,121. 2117907,2,178.1042416,0\C,5,1.395763607,4,120.0580498,3,-1.03311799,0\ C,6,1.397515972,5,119.4593067,4,-0.23690386,0\C,7,1.392911719,6,120.45 33365,5,0.66271944,0\H,8,1.084928407,7,119.7619868,6,-178.9910843,0\H, 7,1.087000977,6,120.0150386,5,-178.7910402,0\H,6,1.086701459,5,120.283 4017,4,-179.5514295,0\H,5,1.086929803,4,119.7646194,3,179.3999496,0\H, 4,1.087750336,3,119.078152,8,-178.5862432,0\H,2,1.090344209,1,115.3895 205,3,-178.8369144,0\C,1,1.47509256,2,131.1567322,3,-7.16460388,0\C,15 ,1.406786321,1,118.7513908,2,150.0880033,0\C,16,1.393861231,15,121.211 7907,1,178.1042416,0\C,17,1.395763607,16,120.0580498,15,-1.03311799,0\ C,18,1.397515972,17,119.4593067,16,-0.23690386,0\C,15,1.407172488,16,1 17.9799867,17,1.82665653,0\H,20,1.084928407,15,119.418795,16,177.77318 83,0\H,19,1.087000977,20,119.5293911,15,179.6281092,0\H,18,1.086701459 ,19,120.2537224,20,179.9774523,0\H,17,1.086929803,18,120.1759083,19,17 9.3282321,0\H,16,1.087750336,15,119.078152,20,-178.5862432,0\H,1,1.090 344209,2,115.3895205,3,173.9984817,0\\Version=ES64L-G16RevC.01\State=1 -A\HF=-540.7019366\RMSD=9.052e-09\Dipole=0.0770483,0.0048236,0.\Quadru pole=1.8552731,-4.544245,2.6889719,0.4022154,-0.1824665,2.9145872\PG=C 02 [X(C14H12)]\\@ The archive entry for this job was punched. EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 9 minutes 58.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 53.5 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 10 16:13:18 2020.