Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485060/Gau-3667.inp" -scrdir="/scratch/webmo-13362/485060/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3668. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-May-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; -------------------------- C9H8O2 trans cinnamic acid -------------------------- 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 C 9 B9 8 A8 5 D7 0 O 10 B10 9 A9 8 D8 0 H 11 B11 10 A10 9 D9 0 O 10 B12 9 A11 8 D10 0 H 9 B13 8 A12 5 D11 0 H 8 B14 5 A13 6 D12 0 H 4 B15 5 A14 6 D13 0 H 3 B16 4 A15 5 D14 0 H 2 B17 1 A16 6 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.39541 B2 1.3991 B3 1.39055 B4 1.40859 B5 1.39342 B6 1.08729 B7 1.46249 B8 1.34611 B9 1.47325 B10 1.36136 B11 0.97516 B12 1.21684 B13 1.08514 B14 1.08938 B15 1.08597 B16 1.08661 B17 1.08655 B18 1.08648 A1 119.72346 A2 120.31782 A3 120.70955 A4 119.94012 A5 119.87175 A6 118.54468 A7 127.85287 A8 119.99732 A9 111.37405 A10 105.64421 A11 126.50408 A12 123.26354 A13 115.91237 A14 119.88005 A15 119.69079 A16 120.19632 A17 120.21191 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. D10 0. D11 0. D12 0. D13 180. D14 180. D15 180. D16 180. 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 1.395408 3 6 0 1.215021 0.000000 2.089103 4 6 0 2.419769 0.000000 1.394698 5 6 0 2.438227 0.000000 -0.013769 6 6 0 1.207465 0.000000 -0.695448 7 1 0 1.206167 0.000000 -1.782741 8 6 0 3.672023 0.000000 -0.799018 9 6 0 4.939564 0.000000 -0.345859 10 6 0 6.062666 0.000000 -1.299338 11 8 0 7.261358 0.000000 -0.654023 12 1 0 7.938024 0.000000 -1.356202 13 8 0 5.981467 0.000000 -2.513464 14 1 0 5.194563 0.000000 0.708897 15 1 0 3.547526 0.000000 -1.881256 16 1 0 3.354211 0.000000 1.948006 17 1 0 1.220102 0.000000 3.175701 18 1 0 -0.939113 0.000000 1.941904 19 1 0 -0.938903 0.000000 -0.546716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395408 0.000000 3 C 2.416739 1.399102 0.000000 4 C 2.792931 2.419769 1.390545 0.000000 5 C 2.438266 2.816155 2.432756 1.408588 0.000000 6 C 1.393420 2.414467 2.784561 2.416277 1.406934 7 H 2.152442 3.399334 3.871854 3.401316 2.155744 8 C 3.757949 4.277763 3.791847 2.525971 1.462487 9 C 4.951657 5.237490 4.449861 3.062501 2.523286 10 C 6.200338 6.634574 5.914490 4.530842 3.845679 11 O 7.290752 7.545031 6.639499 5.257209 4.865442 12 H 8.053043 8.401403 7.554396 6.165922 5.661263 13 O 6.488101 7.145434 6.625907 5.287668 4.336246 14 H 5.242711 5.239731 4.212093 2.858287 2.849497 15 H 4.015478 4.829230 4.604816 3.464637 2.172107 16 H 3.878847 3.399426 2.143838 1.085970 2.165084 17 H 3.402017 2.158261 1.086610 2.147364 3.414168 18 H 2.157064 1.086550 2.159157 3.403163 3.902702 19 H 1.086480 2.157171 3.403958 3.879403 3.418924 6 7 8 9 10 6 C 0.000000 7 H 1.087294 0.000000 8 C 2.466734 2.654837 0.000000 9 C 3.748437 4.000360 1.346110 0.000000 10 C 4.892613 4.880498 2.442436 1.473254 0.000000 11 O 6.054035 6.159492 3.592262 2.342156 1.361357 12 H 6.762915 6.745356 4.302234 3.164104 1.876220 13 O 5.108452 4.830885 2.876258 2.405010 1.216839 14 H 4.227190 4.702718 2.142880 1.085143 2.187832 15 H 2.623361 2.343430 1.089376 2.072489 2.581581 16 H 3.405344 4.304946 2.765346 2.788398 4.228589 17 H 3.871170 4.958461 4.670150 5.122088 6.593663 18 H 3.400504 4.298280 5.364255 6.308146 7.715605 19 H 2.151515 2.475699 4.617824 5.881898 7.041904 11 12 13 14 15 11 O 0.000000 12 H 0.975157 0.000000 13 O 2.257353 2.273185 0.000000 14 H 2.475721 3.433834 3.317052 0.000000 15 H 3.911349 4.421782 2.514709 3.069466 0.000000 16 H 4.694290 5.650587 5.177566 2.218622 3.834138 17 H 7.152871 8.103618 7.418706 4.677762 5.566840 18 H 8.601545 9.470009 8.230719 6.256380 5.894614 19 H 8.200964 8.913759 7.194417 6.260669 4.680710 16 17 18 19 16 H 0.000000 17 H 2.462043 0.000000 18 H 4.293328 2.486858 0.000000 19 H 4.965326 4.303219 2.488620 0.000000 Stoichiometry C9H8O2 Framework group CS[SG(C9H8O2)] Deg. of freedom 35 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.797435 -1.778634 0.000000 2 6 0 -2.107845 -2.991741 0.000000 3 6 0 -0.708745 -2.994364 0.000000 4 6 0 -0.004554 -1.795310 0.000000 5 6 0 -0.684551 -0.561728 0.000000 6 6 0 -2.091398 -0.577330 0.000000 7 1 0 -2.629850 0.367274 0.000000 8 6 0 0.000000 0.730657 0.000000 9 6 0 1.325889 0.963101 0.000000 10 6 0 1.831070 2.347034 0.000000 11 8 0 3.192066 2.378402 0.000000 12 1 0 3.433323 3.323244 0.000000 13 8 0 1.160476 3.362416 0.000000 14 1 0 2.068819 0.172158 0.000000 15 1 0 -0.643059 1.609983 0.000000 16 1 0 1.081246 -1.814544 0.000000 17 1 0 -0.167347 -3.936494 0.000000 18 1 0 -2.654199 -3.930937 0.000000 19 1 0 -3.883856 -1.767335 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6789889 0.4711865 0.4176908 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 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 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 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 **** 11 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 137 symmetry adapted cartesian basis functions of A' symmetry. There are 44 symmetry adapted cartesian basis functions of A" symmetry. There are 137 symmetry adapted basis functions of A' symmetry. There are 44 symmetry adapted basis functions of A" symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 527.5116047250 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 181 RedAO= T EigKep= 4.57D-04 NBF= 137 44 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 137 44 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -498.224506067 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18944 -19.12927 -10.31459 -10.21362 -10.21094 Alpha occ. eigenvalues -- -10.20345 -10.20307 -10.20284 -10.20165 -10.20096 Alpha occ. eigenvalues -- -10.20031 -1.09581 -1.00427 -0.86894 -0.80823 Alpha occ. eigenvalues -- -0.75685 -0.74996 -0.66868 -0.61964 -0.60591 Alpha occ. eigenvalues -- -0.55494 -0.52625 -0.50066 -0.47641 -0.46536 Alpha occ. eigenvalues -- -0.45595 -0.43778 -0.43094 -0.42853 -0.40128 Alpha occ. eigenvalues -- -0.38333 -0.38173 -0.35782 -0.34960 -0.31831 Alpha occ. eigenvalues -- -0.30367 -0.27153 -0.26201 -0.23725 Alpha virt. eigenvalues -- -0.06722 -0.01037 0.02037 0.08281 0.08694 Alpha virt. eigenvalues -- 0.09548 0.10468 0.13445 0.15275 0.16344 Alpha virt. eigenvalues -- 0.16567 0.18656 0.20841 0.24391 0.26633 Alpha virt. eigenvalues -- 0.28483 0.29206 0.31087 0.32672 0.35032 Alpha virt. eigenvalues -- 0.39739 0.41836 0.48452 0.50226 0.52857 Alpha virt. eigenvalues -- 0.53635 0.54119 0.55397 0.56406 0.57691 Alpha virt. eigenvalues -- 0.57732 0.58025 0.58854 0.60594 0.60816 Alpha virt. eigenvalues -- 0.62095 0.62375 0.63533 0.64501 0.68912 Alpha virt. eigenvalues -- 0.69428 0.70987 0.75266 0.76534 0.79531 Alpha virt. eigenvalues -- 0.81343 0.82427 0.82863 0.84526 0.86627 Alpha virt. eigenvalues -- 0.88314 0.89982 0.91122 0.92607 0.92720 Alpha virt. eigenvalues -- 0.93836 0.94946 0.97963 1.00907 1.01651 Alpha virt. eigenvalues -- 1.03884 1.06821 1.08143 1.10773 1.13493 Alpha virt. eigenvalues -- 1.17307 1.20806 1.24191 1.24573 1.27189 Alpha virt. eigenvalues -- 1.28985 1.33101 1.37933 1.40246 1.42416 Alpha virt. eigenvalues -- 1.43120 1.45219 1.46555 1.48151 1.49133 Alpha virt. eigenvalues -- 1.50015 1.55813 1.56757 1.70743 1.72579 Alpha virt. eigenvalues -- 1.75911 1.78685 1.79781 1.79985 1.80940 Alpha virt. eigenvalues -- 1.84101 1.88725 1.88791 1.89829 1.92314 Alpha virt. eigenvalues -- 1.96346 1.98276 2.02272 2.02754 2.05006 Alpha virt. eigenvalues -- 2.07205 2.12885 2.13496 2.14996 2.17685 Alpha virt. eigenvalues -- 2.22581 2.24998 2.25397 2.29957 2.30631 Alpha virt. eigenvalues -- 2.38459 2.44075 2.47413 2.48374 2.51780 Alpha virt. eigenvalues -- 2.56243 2.58113 2.63802 2.64273 2.68651 Alpha virt. eigenvalues -- 2.70984 2.73919 2.75076 2.78209 2.82068 Alpha virt. eigenvalues -- 2.91754 2.95182 3.06058 3.10544 3.22851 Alpha virt. eigenvalues -- 3.41310 3.83483 4.06303 4.08455 4.10400 Alpha virt. eigenvalues -- 4.11316 4.20258 4.31726 4.31935 4.39928 Alpha virt. eigenvalues -- 4.50847 4.71041 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.18944 -19.12927 -10.31459 -10.21362 -10.21094 1 1 C 1S 0.00001 0.00000 -0.00001 0.00001 0.00086 2 2S 0.00003 0.00002 -0.00003 -0.00007 0.00012 3 2PX 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 4 2PY -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00022 -0.00032 0.00015 0.00079 -0.00282 7 3PX -0.00014 -0.00018 0.00003 0.00053 -0.00187 8 3PY -0.00009 -0.00002 0.00008 0.00019 0.00022 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00000 -0.00000 -0.00000 0.00001 0.00005 11 4YY -0.00001 -0.00001 0.00001 -0.00001 0.00004 12 4ZZ 0.00001 0.00001 -0.00002 -0.00003 0.00003 13 4XY -0.00001 -0.00001 0.00000 0.00001 0.00004 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 17 2S 0.00000 -0.00000 -0.00000 0.00002 -0.00022 18 2PX -0.00000 -0.00001 -0.00000 -0.00003 -0.00000 19 2PY 0.00001 0.00000 0.00000 -0.00001 -0.00002 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00008 -0.00003 0.00012 -0.00092 0.00325 22 3PX 0.00005 -0.00006 0.00005 -0.00040 0.00099 23 3PY 0.00003 0.00011 -0.00013 -0.00031 0.00153 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00000 -0.00000 0.00000 -0.00001 0.00001 26 4YY 0.00000 0.00000 -0.00000 0.00001 -0.00000 27 4ZZ 0.00000 -0.00000 -0.00000 -0.00001 -0.00007 28 4XY 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 -0.00001 -0.00001 0.00097 32 2S 0.00001 0.00000 -0.00006 -0.00012 0.00013 33 2PX 0.00000 0.00001 0.00000 0.00003 -0.00003 34 2PY 0.00001 0.00000 -0.00001 0.00000 -0.00001 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00000 -0.00015 0.00046 0.00108 -0.00285 37 3PX 0.00006 -0.00027 0.00034 -0.00066 0.00137 38 3PY -0.00003 -0.00003 0.00028 0.00076 -0.00155 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00000 0.00000 -0.00001 0.00001 41 4YY -0.00000 0.00000 0.00001 0.00003 0.00007 42 4ZZ 0.00001 0.00000 -0.00003 -0.00004 0.00003 43 4XY 0.00000 -0.00000 0.00002 0.00001 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00001 0.00000 -0.00001 0.00139 0.03114 47 2S 0.00002 0.00003 -0.00003 0.00008 0.00102 48 2PX 0.00001 -0.00000 -0.00001 -0.00003 0.00021 49 2PY -0.00001 -0.00000 -0.00004 -0.00008 -0.00028 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00038 -0.00058 0.00030 -0.00218 0.00708 52 3PX 0.00006 0.00026 -0.00048 0.00081 -0.00276 53 3PY -0.00004 -0.00066 0.00089 -0.00078 0.00220 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00002 0.00004 -0.00058 56 4YY 0.00001 -0.00002 -0.00001 -0.00004 -0.00070 57 4ZZ 0.00001 0.00001 -0.00003 -0.00003 -0.00048 58 4XY 0.00000 0.00002 -0.00006 -0.00004 0.00012 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00001 -0.00000 -0.00001 0.06158 0.98995 62 2S 0.00004 -0.00003 -0.00003 0.00268 0.04966 63 2PX -0.00001 -0.00002 -0.00003 -0.00023 0.00005 64 2PY 0.00001 0.00002 -0.00003 -0.00028 0.00007 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00065 0.00053 0.00001 0.00521 -0.02017 67 3PX -0.00000 0.00097 0.00044 0.00297 0.00000 68 3PY -0.00068 -0.00055 0.00163 0.00073 0.00142 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00001 -0.00003 -0.00086 -0.00907 71 4YY -0.00002 0.00001 0.00001 -0.00109 -0.00903 72 4ZZ 0.00001 -0.00000 -0.00002 -0.00079 -0.00936 73 4XY -0.00001 -0.00000 0.00004 -0.00012 -0.00004 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 -0.00001 0.00135 0.03073 77 2S 0.00000 -0.00001 -0.00006 -0.00006 0.00103 78 2PX 0.00002 0.00002 -0.00001 0.00001 -0.00035 79 2PY 0.00002 0.00003 -0.00001 -0.00004 0.00003 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00025 0.00059 0.00034 0.00064 0.00630 82 3PX -0.00007 0.00018 0.00043 0.00046 0.00265 83 3PY -0.00008 -0.00022 -0.00022 0.00054 -0.00139 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00001 0.00002 0.00005 -0.00076 86 4YY 0.00001 0.00001 -0.00002 0.00001 -0.00052 87 4ZZ 0.00001 0.00001 -0.00003 -0.00005 -0.00047 88 4XY 0.00002 0.00001 -0.00003 0.00000 -0.00002 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00001 0.00001 -0.00001 -0.00005 -0.00003 92 2S -0.00004 0.00009 0.00021 -0.00025 0.00039 93 8 C 1S 0.00002 0.00001 -0.00002 0.99041 -0.06192 94 2S 0.00009 0.00005 -0.00015 0.04946 -0.00346 95 2PX 0.00006 -0.00002 0.00001 0.00012 0.00011 96 2PY 0.00005 -0.00004 -0.00009 -0.00022 0.00036 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.00038 -0.00247 0.00099 -0.01651 0.00649 99 3PX -0.00110 -0.00198 0.00194 -0.00215 0.00015 100 3PY -0.00082 0.00040 0.00103 0.00205 -0.00210 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX -0.00001 -0.00010 0.00017 -0.00906 0.00024 103 4YY 0.00004 0.00003 -0.00003 -0.00935 0.00010 104 4ZZ 0.00005 0.00002 -0.00007 -0.00955 0.00041 105 4XY 0.00000 0.00002 -0.00003 0.00013 -0.00018 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S -0.00001 -0.00001 0.00119 0.02955 -0.00240 109 2S 0.00003 -0.00006 -0.00026 0.00090 -0.00005 110 2PX 0.00002 0.00007 -0.00014 0.00041 -0.00005 111 2PY 0.00003 -0.00001 -0.00028 0.00005 0.00005 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00187 0.00071 0.00494 0.00584 -0.00185 114 3PX -0.00007 -0.00330 0.00352 -0.00279 0.00114 115 3PY -0.00001 -0.00055 0.00288 -0.00138 0.00017 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX -0.00006 0.00007 -0.00035 -0.00062 0.00013 118 4YY -0.00010 -0.00004 -0.00038 -0.00052 0.00006 119 4ZZ -0.00002 -0.00003 -0.00020 -0.00043 0.00003 120 4XY -0.00001 0.00007 -0.00013 0.00005 -0.00004 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S 0.00002 -0.00003 0.99296 -0.00005 -0.00000 124 2S 0.00041 0.00036 0.04831 -0.00011 -0.00004 125 2PX 0.00034 0.00005 0.00054 -0.00000 0.00000 126 2PY 0.00002 -0.00004 0.00059 -0.00000 -0.00001 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 3S -0.00205 -0.00267 -0.00806 0.00019 0.00028 129 3PX -0.00269 0.00329 0.00010 -0.00000 -0.00068 130 3PY 0.00114 -0.00453 0.00674 -0.00024 0.00007 131 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4XX 0.00006 -0.00033 -0.00838 0.00001 -0.00001 133 4YY 0.00006 -0.00069 -0.00846 0.00001 0.00000 134 4ZZ -0.00000 -0.00010 -0.00950 -0.00002 -0.00002 135 4XY -0.00007 0.00047 -0.00044 0.00005 0.00001 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 O 1S 0.99270 0.00011 -0.00002 -0.00002 -0.00001 139 2S 0.02576 0.00018 0.00037 -0.00008 -0.00005 140 2PX -0.00047 -0.00001 0.00007 0.00001 0.00000 141 2PY 0.00084 -0.00005 0.00008 0.00003 -0.00001 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 3S 0.01331 -0.00134 -0.00088 0.00034 0.00036 144 3PX -0.00106 0.00032 0.00136 -0.00014 -0.00010 145 3PY -0.00038 0.00054 -0.00105 -0.00020 0.00006 146 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4XX -0.00815 0.00007 -0.00070 -0.00004 -0.00002 148 4YY -0.00824 0.00010 0.00016 -0.00005 -0.00003 149 4ZZ -0.00819 0.00006 0.00048 -0.00007 -0.00002 150 4XY 0.00005 0.00003 0.00010 0.00003 -0.00001 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.00042 -0.00001 0.00026 0.00004 -0.00003 154 2S -0.00103 -0.00004 -0.00002 0.00005 0.00003 155 13 O 1S -0.00003 0.99265 -0.00004 0.00000 0.00001 156 2S 0.00027 0.02530 0.00081 -0.00000 0.00003 157 2PX -0.00004 0.00067 0.00006 -0.00001 0.00001 158 2PY -0.00003 -0.00095 0.00003 -0.00000 0.00001 159 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 3S -0.00164 0.01648 -0.00555 0.00006 -0.00036 161 3PX 0.00004 0.00117 -0.00211 0.00011 -0.00002 162 3PY 0.00056 -0.00193 0.00166 -0.00001 0.00010 163 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XX 0.00008 -0.00823 0.00021 -0.00000 0.00003 165 4YY 0.00007 -0.00798 0.00030 0.00002 0.00001 166 4ZZ 0.00016 -0.00842 0.00066 0.00000 -0.00000 167 4XY 0.00006 -0.00033 0.00037 -0.00002 0.00001 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00005 0.00016 -0.00022 -0.00014 0.00000 171 2S -0.00040 0.00068 -0.00066 -0.00018 -0.00019 172 15 H 1S 0.00005 0.00003 -0.00007 -0.00037 -0.00001 173 2S -0.00006 -0.00067 0.00015 0.00142 -0.00009 174 16 H 1S -0.00001 0.00003 -0.00004 -0.00001 -0.00005 175 2S 0.00009 -0.00022 0.00048 -0.00022 0.00051 176 17 H 1S -0.00000 0.00002 -0.00002 0.00004 -0.00008 177 2S -0.00004 0.00005 0.00001 0.00031 -0.00044 178 18 H 1S 0.00000 0.00001 -0.00002 -0.00001 0.00004 179 2S 0.00001 0.00002 -0.00003 -0.00008 0.00043 180 19 H 1S -0.00000 -0.00000 -0.00001 0.00001 -0.00007 181 2S -0.00004 -0.00005 0.00002 0.00018 -0.00039 6 7 8 9 10 O O O O O Eigenvalues -- -10.20345 -10.20307 -10.20284 -10.20165 -10.20096 1 1 C 1S 0.11501 -0.02869 0.13989 -0.05518 0.97418 2 2S 0.00509 -0.00153 0.00639 -0.00253 0.04909 3 2PX -0.00020 0.00001 -0.00018 -0.00001 0.00031 4 2PY 0.00026 -0.00002 -0.00028 0.00000 -0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00689 0.00202 0.00595 -0.00522 -0.02208 7 3PX 0.00371 0.00123 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0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 2S 0.14127 172 15 H 1S 0.00044 0.21520 173 2S 0.00451 0.10021 0.14246 174 16 H 1S 0.00044 0.00000 -0.00000 0.21847 175 2S 0.00317 0.00000 -0.00001 0.11054 0.15418 176 17 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00081 177 2S 0.00001 0.00000 0.00000 -0.00089 -0.00370 178 18 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 179 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00017 180 19 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 181 2S 0.00000 -0.00000 -0.00001 0.00000 0.00002 176 177 178 179 180 176 17 H 1S 0.21708 177 2S 0.11047 0.14854 178 18 H 1S -0.00001 -0.00081 0.21707 179 2S -0.00079 -0.00372 0.11067 0.14963 180 19 H 1S -0.00000 -0.00000 -0.00001 -0.00079 0.21697 181 2S -0.00000 -0.00017 -0.00081 -0.00373 0.11024 181 181 2S 0.14799 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.71111 3 2PX 0.75373 4 2PY 0.76214 5 2PZ 0.56260 6 3S 0.51735 7 3PX 0.23296 8 3PY 0.16593 9 3PZ 0.42410 10 4XX 0.01475 11 4YY 0.00047 12 4ZZ -0.02439 13 4XY 0.01072 14 4XZ 0.00201 15 4YZ 0.00598 16 2 C 1S 1.99189 17 2S 0.71322 18 2PX 0.75999 19 2PY 0.75697 20 2PZ 0.55458 21 3S 0.51633 22 3PX 0.18791 23 3PY 0.21375 24 3PZ 0.41894 25 4XX 0.00248 26 4YY 0.00966 27 4ZZ -0.02430 28 4XY 0.01369 29 4XZ 0.00501 30 4YZ 0.00306 31 3 C 1S 1.99189 32 2S 0.71135 33 2PX 0.75917 34 2PY 0.75616 35 2PZ 0.56184 36 3S 0.51793 37 3PX 0.17314 38 3PY 0.22519 39 3PZ 0.42484 40 4XX 0.00248 41 4YY 0.00973 42 4ZZ -0.02440 43 4XY 0.01370 44 4XZ 0.00504 45 4YZ 0.00304 46 4 C 1S 1.99190 47 2S 0.71116 48 2PX 0.75322 49 2PY 0.76230 50 2PZ 0.56098 51 3S 0.52509 52 3PX 0.22816 53 3PY 0.20641 54 3PZ 0.42101 55 4XX 0.01450 56 4YY 0.00144 57 4ZZ -0.02445 58 4XY 0.01046 59 4XZ 0.00191 60 4YZ 0.00609 61 5 C 1S 1.99190 62 2S 0.71380 63 2PX 0.76209 64 2PY 0.75001 65 2PZ 0.57762 66 3S 0.45370 67 3PX 0.09890 68 3PY 0.08177 69 3PZ 0.39804 70 4XX 0.00173 71 4YY 0.00410 72 4ZZ -0.02344 73 4XY 0.01339 74 4XZ 0.00592 75 4YZ 0.00530 76 6 C 1S 1.99191 77 2S 0.71283 78 2PX 0.75646 79 2PY 0.75949 80 2PZ 0.55605 81 3S 0.53056 82 3PX 0.21982 83 3PY 0.22116 84 3PZ 0.42780 85 4XX 0.00311 86 4YY 0.01007 87 4ZZ -0.02447 88 4XY 0.01315 89 4XZ 0.00503 90 4YZ 0.00304 91 7 H 1S 0.53257 92 2S 0.32599 93 8 C 1S 1.99192 94 2S 0.71878 95 2PX 0.78594 96 2PY 0.74901 97 2PZ 0.51806 98 3S 0.54125 99 3PX 0.22255 100 3PY 0.22652 101 3PZ 0.38253 102 4XX 0.00409 103 4YY 0.00678 104 4ZZ -0.02474 105 4XY 0.01522 106 4XZ 0.00642 107 4YZ 0.00298 108 9 C 1S 1.99183 109 2S 0.70479 110 2PX 0.77584 111 2PY 0.71842 112 2PZ 0.59752 113 3S 0.55430 114 3PX 0.16838 115 3PY 0.22030 116 3PZ 0.45370 117 4XX 0.00687 118 4YY 0.00519 119 4ZZ -0.02412 120 4XY 0.01409 121 4XZ 0.00393 122 4YZ 0.00177 123 10 C 1S 1.99204 124 2S 0.73300 125 2PX 0.65122 126 2PY 0.77391 127 2PZ 0.50601 128 3S 0.27046 129 3PX 0.04262 130 3PY 0.09810 131 3PZ 0.28882 132 4XX 0.01962 133 4YY 0.02028 134 4ZZ -0.02977 135 4XY 0.03016 136 4XZ 0.01882 137 4YZ 0.01540 138 11 O 1S 1.99236 139 2S 0.90715 140 2PX 0.90426 141 2PY 0.94346 142 2PZ 1.07911 143 3S 0.97601 144 3PX 0.49128 145 3PY 0.53811 146 3PZ 0.72892 147 4XX 0.00824 148 4YY 0.02109 149 4ZZ -0.01213 150 4XY 0.00461 151 4XZ 0.00418 152 4YZ 0.00103 153 12 H 1S 0.46471 154 2S 0.12770 155 13 O 1S 1.99241 156 2S 0.90162 157 2PX 1.04270 158 2PY 0.96772 159 2PZ 0.86755 160 3S 1.04137 161 3PX 0.60007 162 3PY 0.50682 163 3PZ 0.57302 164 4XX -0.00995 165 4YY -0.00544 166 4ZZ -0.01088 167 4XY 0.00844 168 4XZ 0.00331 169 4YZ 0.00709 170 14 H 1S 0.53030 171 2S 0.31790 172 15 H 1S 0.52743 173 2S 0.30340 174 16 H 1S 0.53450 175 2S 0.32859 176 17 H 1S 0.53283 177 2S 0.32940 178 18 H 1S 0.53275 179 2S 0.32942 180 19 H 1S 0.53261 181 2S 0.32895 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.876497 0.546595 -0.025001 -0.042553 -0.012643 0.505375 2 C 0.546595 4.854445 0.540612 -0.035837 -0.033739 -0.034178 3 C -0.025001 0.540612 4.869024 0.522960 -0.011422 -0.046311 4 C -0.042553 -0.035837 0.522960 5.005839 0.525528 -0.063099 5 C -0.012643 -0.033739 -0.011422 0.525528 4.648192 0.506275 6 C 0.505375 -0.034178 -0.046311 -0.063099 0.506275 5.026864 7 H -0.044577 0.004673 0.000311 0.005880 -0.044517 0.356174 8 C 0.006841 0.000417 0.007070 -0.062048 0.352728 -0.037933 9 C -0.000296 0.000024 0.000056 -0.014193 -0.024943 0.007500 10 C 0.000001 0.000000 -0.000003 0.000292 0.005290 -0.000259 11 O -0.000000 -0.000000 -0.000000 -0.000000 -0.000035 0.000000 12 H 0.000000 -0.000000 0.000000 0.000000 -0.000001 -0.000000 13 O -0.000000 0.000000 -0.000000 0.000002 0.000977 -0.000021 14 H 0.000005 -0.000005 0.000047 0.002589 -0.008186 0.000108 15 H 0.000299 -0.000007 -0.000126 0.005772 -0.038580 -0.008683 16 H 0.000207 0.004834 -0.046923 0.351811 -0.037290 0.006304 17 H 0.004457 -0.042310 0.358781 -0.038303 0.003291 0.000838 18 H -0.042300 0.359847 -0.042437 0.004739 0.000630 0.004660 19 H 0.358461 -0.042199 0.004488 0.000805 0.003251 -0.037620 7 8 9 10 11 12 1 C -0.044577 0.006841 -0.000296 0.000001 -0.000000 0.000000 2 C 0.004673 0.000417 0.000024 0.000000 -0.000000 -0.000000 3 C 0.000311 0.007070 0.000056 -0.000003 -0.000000 0.000000 4 C 0.005880 -0.062048 -0.014193 0.000292 -0.000000 0.000000 5 C -0.044517 0.352728 -0.024943 0.005290 -0.000035 -0.000001 6 C 0.356174 -0.037933 0.007500 -0.000259 0.000000 -0.000000 7 H 0.588151 -0.008911 0.000298 -0.000009 -0.000000 -0.000000 8 C -0.008911 5.070942 0.527670 -0.010022 0.003706 -0.000384 9 C 0.000298 0.527670 5.249095 0.331692 -0.083854 0.011333 10 C -0.000009 -0.010022 0.331692 4.286248 0.272222 -0.009009 11 O -0.000000 0.003706 -0.083854 0.272222 8.265149 0.217505 12 H -0.000000 -0.000384 0.011333 -0.009009 0.217505 0.361711 13 O -0.000001 0.003695 -0.102181 0.588045 -0.089985 0.011746 14 H 0.000008 -0.046787 0.345759 -0.026761 0.002539 -0.000454 15 H 0.006747 0.355069 -0.061484 -0.007101 0.000430 -0.000036 16 H -0.000164 -0.014397 0.006323 0.000055 -0.000004 -0.000000 17 H 0.000017 -0.000183 0.000003 -0.000000 0.000000 -0.000000 18 H -0.000173 0.000004 -0.000000 0.000000 -0.000000 -0.000000 19 H -0.005352 -0.000185 0.000002 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 0.000005 0.000299 0.000207 0.004457 -0.042300 2 C 0.000000 -0.000005 -0.000007 0.004834 -0.042310 0.359847 3 C -0.000000 0.000047 -0.000126 -0.046923 0.358781 -0.042437 4 C 0.000002 0.002589 0.005772 0.351811 -0.038303 0.004739 5 C 0.000977 -0.008186 -0.038580 -0.037290 0.003291 0.000630 6 C -0.000021 0.000108 -0.008683 0.006304 0.000838 0.004660 7 H -0.000001 0.000008 0.006747 -0.000164 0.000017 -0.000173 8 C 0.003695 -0.046787 0.355069 -0.014397 -0.000183 0.000004 9 C -0.102181 0.345759 -0.061484 0.006323 0.000003 -0.000000 10 C 0.588045 -0.026761 -0.007101 0.000055 -0.000000 0.000000 11 O -0.089985 0.002539 0.000430 -0.000004 0.000000 -0.000000 12 H 0.011746 -0.000454 -0.000036 -0.000000 -0.000000 -0.000000 13 O 8.055598 0.002893 0.015081 0.000001 -0.000000 0.000000 14 H 0.002893 0.566873 0.005384 0.004184 0.000005 -0.000000 15 H 0.015081 0.005384 0.558082 -0.000009 0.000002 -0.000000 16 H 0.000001 0.004184 -0.000009 0.593732 -0.005414 -0.000172 17 H -0.000000 0.000005 0.000002 -0.005414 0.586554 -0.005333 18 H 0.000000 -0.000000 -0.000000 -0.000172 -0.005333 0.588052 19 H 0.000000 0.000000 -0.000008 0.000017 -0.000180 -0.005350 19 1 C 0.358461 2 C -0.042199 3 C 0.004488 4 C 0.000805 5 C 0.003251 6 C -0.037620 7 H -0.005352 8 C -0.000185 9 C 0.000002 10 C -0.000000 11 O 0.000000 12 H -0.000000 13 O 0.000000 14 H 0.000000 15 H -0.000008 16 H 0.000017 17 H -0.000180 18 H -0.005350 19 H 0.585434 Mulliken charges: 1 1 C -0.131367 2 C -0.123172 3 C -0.131125 4 C -0.170185 5 C 0.165192 6 C -0.185994 7 H 0.141445 8 C -0.147292 9 C -0.192805 10 C 0.569320 11 O -0.587672 12 H 0.407589 13 O -0.485849 14 H 0.151799 15 H 0.169168 16 H 0.136904 17 H 0.137774 18 H 0.137834 19 H 0.138438 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007071 2 C 0.014662 3 C 0.006649 4 C -0.033281 5 C 0.165192 6 C -0.044549 8 C 0.021876 9 C -0.041006 10 C 0.569320 11 O -0.180083 13 O -0.485849 Electronic spatial extent (au): = 2468.9115 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3489 Y= -2.3415 Z= 0.0000 Tot= 2.3674 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.4441 YY= -61.3280 ZZ= -65.8700 XY= 4.6072 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7699 YY= -1.1140 ZZ= -5.6560 XY= 4.6072 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6965 YYY= -17.6438 ZZZ= 0.0000 XYY= 20.6705 XXY= 23.4932 XXZ= 0.0000 XZZ= 10.7016 YZZ= 14.3168 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1193.6287 YYYY= -1728.9714 ZZZZ= -63.6700 XXXY= -419.4457 XXXZ= 0.0000 YYYX= -415.3505 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -358.6338 XXZZ= -241.5546 YYZZ= -321.8876 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -190.3481 N-N= 5.275116047250D+02 E-N=-2.214961874637D+03 KE= 4.935740385049D+02 Symmetry A' KE= 4.766920543515D+02 Symmetry A" KE= 1.688198415345D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.189444 29.025991 2 O -19.129273 29.025803 3 O -10.314587 15.887471 4 O -10.213623 15.879563 5 O -10.210939 15.881064 6 O -10.203446 15.877428 7 O -10.203065 15.878645 8 O -10.202842 15.879221 9 O -10.201650 15.884016 10 O -10.200959 15.883408 11 O -10.200309 15.879617 12 O -1.095806 2.486299 13 O -1.004271 2.829875 14 O -0.868940 1.489481 15 O -0.808229 1.579412 16 O -0.756846 1.596543 17 O -0.749956 1.656825 18 O -0.668676 1.678092 19 O -0.619642 1.458255 20 O -0.605905 1.626613 21 O -0.554943 1.505855 22 O -0.526252 1.102229 23 O -0.500657 1.479400 24 O -0.476409 2.134846 25 O -0.465360 1.458850 26 O -0.455950 1.579833 27 O -0.437782 1.619644 28 O -0.430942 1.256162 29 O -0.428528 1.535168 30 O -0.401283 1.835085 31 O -0.383334 0.950093 32 O -0.381726 1.732971 33 O -0.357822 1.532290 34 O -0.349601 1.405854 35 O -0.318305 1.761415 36 O -0.303673 1.711463 37 O -0.271528 2.403862 38 O -0.262012 1.121529 39 O -0.237246 1.276848 40 V -0.067222 1.490614 41 V -0.010373 1.356764 42 V 0.020366 1.688193 43 V 0.082812 1.240473 44 V 0.086939 1.061412 45 V 0.095482 1.907544 46 V 0.104680 0.964988 47 V 0.134449 1.089321 48 V 0.152748 1.061800 49 V 0.163440 1.231441 50 V 0.165671 1.714524 51 V 0.186565 1.322021 52 V 0.208413 1.522143 53 V 0.243913 1.921950 54 V 0.266325 2.302260 55 V 0.284832 1.714543 56 V 0.292062 1.485753 57 V 0.310869 1.723036 58 V 0.326718 1.868920 59 V 0.350317 2.085517 60 V 0.397390 1.861265 61 V 0.418357 1.879227 62 V 0.484524 2.271341 63 V 0.502259 1.983362 64 V 0.528570 1.995255 65 V 0.536345 2.586097 66 V 0.541195 1.916701 67 V 0.553971 2.043947 68 V 0.564056 1.957250 69 V 0.576911 2.026320 70 V 0.577317 2.198494 71 V 0.580246 2.075178 72 V 0.588536 2.341956 73 V 0.605942 2.007312 74 V 0.608157 2.132018 75 V 0.620946 2.148135 76 V 0.623752 2.075254 77 V 0.635334 2.100939 78 V 0.645009 2.165978 79 V 0.689115 3.225113 80 V 0.694285 2.206835 81 V 0.709867 2.236838 82 V 0.752658 2.533251 83 V 0.765343 2.242108 84 V 0.795306 2.792222 85 V 0.813433 2.831984 86 V 0.824275 2.704493 87 V 0.828633 2.781576 88 V 0.845260 2.583939 89 V 0.866270 2.749536 90 V 0.883144 2.699598 91 V 0.899819 2.543001 92 V 0.911224 2.642733 93 V 0.926070 2.585318 94 V 0.927196 3.468227 95 V 0.938361 2.635009 96 V 0.949464 2.640819 97 V 0.979631 2.505583 98 V 1.009068 2.503917 99 V 1.016507 2.341198 100 V 1.038841 3.416843 101 V 1.068205 2.529920 102 V 1.081429 2.372865 103 V 1.107726 2.557995 104 V 1.134930 2.383353 105 V 1.173072 2.402281 106 V 1.208061 2.584375 107 V 1.241913 2.393050 108 V 1.245729 2.912823 109 V 1.271894 2.765873 110 V 1.289854 2.451885 111 V 1.331014 2.470612 112 V 1.379329 2.717109 113 V 1.402462 2.581410 114 V 1.424156 2.598789 115 V 1.431201 2.579349 116 V 1.452189 2.573606 117 V 1.465545 2.657034 118 V 1.481513 2.673163 119 V 1.491332 2.752064 120 V 1.500151 2.690427 121 V 1.558128 2.770738 122 V 1.567571 2.776092 123 V 1.707434 3.118107 124 V 1.725794 2.831308 125 V 1.759109 3.111035 126 V 1.786850 3.211110 127 V 1.797812 2.845631 128 V 1.799854 3.141477 129 V 1.809400 3.194162 130 V 1.841013 3.261302 131 V 1.887247 3.030641 132 V 1.887906 3.109033 133 V 1.898288 3.410369 134 V 1.923143 3.392577 135 V 1.963462 3.485798 136 V 1.982760 3.477991 137 V 2.022719 3.432243 138 V 2.027535 3.268460 139 V 2.050063 3.588758 140 V 2.072055 3.416097 141 V 2.128854 3.331646 142 V 2.134955 3.605624 143 V 2.149958 3.571140 144 V 2.176853 3.410503 145 V 2.225806 3.718049 146 V 2.249984 3.487168 147 V 2.253970 3.688258 148 V 2.299574 3.558909 149 V 2.306308 3.569761 150 V 2.384590 3.812153 151 V 2.440750 3.686287 152 V 2.474126 3.749741 153 V 2.483743 4.175839 154 V 2.517800 4.201065 155 V 2.562427 4.222517 156 V 2.581130 4.043012 157 V 2.638024 3.918006 158 V 2.642734 4.416104 159 V 2.686508 3.954843 160 V 2.709842 4.318228 161 V 2.739190 4.539870 162 V 2.750762 4.557547 163 V 2.782091 4.723574 164 V 2.820678 4.585324 165 V 2.917544 4.877269 166 V 2.951824 4.734715 167 V 3.060584 4.899660 168 V 3.105437 5.088635 169 V 3.228507 5.096073 170 V 3.413102 5.265570 171 V 3.834826 10.422533 172 V 4.063033 10.183558 173 V 4.084553 10.220384 174 V 4.104004 10.230153 175 V 4.113162 10.267094 176 V 4.202581 10.165979 177 V 4.317265 10.142707 178 V 4.319355 10.960718 179 V 4.399280 10.476357 180 V 4.508468 10.458822 181 V 4.710409 10.392877 Total kinetic energy from orbitals= 4.935740385049D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/485060/Gau-3668.EIn" output file "/scratch/webmo-13362/485060/Gau-3668.EOu" message file "/scratch/webmo-13362/485060/Gau-3668.EMs" fchk file "/scratch/webmo-13362/485060/Gau-3668.EFC" mat. el file "/scratch/webmo-13362/485060/Gau-3668.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/485060/Gau-3668.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 60 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 60 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 60 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 153 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 153 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 153 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 180 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 19 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 38 to matrix element file. Write BOND TYPES from file 0 offset 0 length 38 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 19 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 19 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 19 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 19 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 19 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 76 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 19 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 19 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 19 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 19 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 19 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 19 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 19 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 57 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 57 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 16471 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 16471 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 16471 length 16471 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 16471 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 32761 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 49413 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 181 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 32761 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 16471 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 16471 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 16471 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 16471 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: C9H8O2 trans cinnamic acid NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.20101 2 C 1 s Val( 2s) 0.96775 -0.10091 3 C 1 s Ryd( 3s) 0.00051 1.31398 4 C 1 s Ryd( 4s) 0.00005 3.93953 5 C 1 px Val( 2p) 1.19966 -0.05036 6 C 1 px Ryd( 3p) 0.00518 1.12129 7 C 1 py Val( 2p) 1.05882 -0.00308 8 C 1 py Ryd( 3p) 0.00414 0.68995 9 C 1 pz Val( 2p) 0.99440 -0.11031 10 C 1 pz Ryd( 3p) 0.00057 0.61432 11 C 1 dxy Ryd( 3d) 0.00080 2.37824 12 C 1 dxz Ryd( 3d) 0.00035 1.78834 13 C 1 dyz Ryd( 3d) 0.00052 1.93810 14 C 1 dx2y2 Ryd( 3d) 0.00105 2.34571 15 C 1 dz2 Ryd( 3d) 0.00073 2.24207 16 C 2 s Cor( 1s) 2.00000 -10.20334 17 C 2 s Val( 2s) 0.97184 -0.10514 18 C 2 s Ryd( 3s) 0.00044 1.28675 19 C 2 s Ryd( 4s) 0.00005 3.96166 20 C 2 px Val( 2p) 1.09228 -0.01587 21 C 2 px Ryd( 3p) 0.00417 0.79483 22 C 2 py Val( 2p) 1.16244 -0.03874 23 C 2 py Ryd( 3p) 0.00473 1.00716 24 C 2 pz Val( 2p) 0.97978 -0.11107 25 C 2 pz Ryd( 3p) 0.00068 0.61413 26 C 2 dxy Ryd( 3d) 0.00101 2.34976 27 C 2 dxz Ryd( 3d) 0.00048 1.89601 28 C 2 dyz Ryd( 3d) 0.00040 1.82488 29 C 2 dx2y2 Ryd( 3d) 0.00087 2.36616 30 C 2 dz2 Ryd( 3d) 0.00073 2.22983 31 C 3 s Cor( 1s) 2.00000 -10.20172 32 C 3 s Val( 2s) 0.96808 -0.10181 33 C 3 s Ryd( 3s) 0.00053 1.28686 34 C 3 s Ryd( 4s) 0.00005 3.96717 35 C 3 px Val( 2p) 1.09335 -0.01585 36 C 3 px Ryd( 3p) 0.00444 0.80518 37 C 3 py Val( 2p) 1.16390 -0.03810 38 C 3 py Ryd( 3p) 0.00490 1.00870 39 C 3 pz Val( 2p) 0.99375 -0.11081 40 C 3 pz Ryd( 3p) 0.00055 0.61425 41 C 3 dxy Ryd( 3d) 0.00100 2.35865 42 C 3 dxz Ryd( 3d) 0.00048 1.89965 43 C 3 dyz Ryd( 3d) 0.00041 1.82617 44 C 3 dx2y2 Ryd( 3d) 0.00086 2.36639 45 C 3 dz2 Ryd( 3d) 0.00073 2.23749 46 C 4 s Cor( 1s) 2.00000 -10.20299 47 C 4 s Val( 2s) 0.95704 -0.09309 48 C 4 s Ryd( 3s) 0.00047 1.25984 49 C 4 s Ryd( 4s) 0.00006 4.02408 50 C 4 px Val( 2p) 1.19496 -0.05093 51 C 4 px Ryd( 3p) 0.00467 1.14779 52 C 4 py Val( 2p) 1.05538 -0.00076 53 C 4 py Ryd( 3p) 0.00314 0.76391 54 C 4 pz Val( 2p) 0.97827 -0.11159 55 C 4 pz Ryd( 3p) 0.00044 0.62087 56 C 4 dxy Ryd( 3d) 0.00078 2.40605 57 C 4 dxz Ryd( 3d) 0.00033 1.79085 58 C 4 dyz Ryd( 3d) 0.00051 1.93580 59 C 4 dx2y2 Ryd( 3d) 0.00107 2.37055 60 C 4 dz2 Ryd( 3d) 0.00072 2.25806 61 C 5 s Cor( 1s) 2.00000 -10.21090 62 C 5 s Val( 2s) 0.88726 -0.06512 63 C 5 s Ryd( 3s) 0.00024 1.03589 64 C 5 s Ryd( 4s) 0.00008 4.25927 65 C 5 px Val( 2p) 1.08917 -0.01970 66 C 5 px Ryd( 3p) 0.00547 1.13478 67 C 5 py Val( 2p) 1.08322 -0.01782 68 C 5 py Ryd( 3p) 0.00445 1.17886 69 C 5 pz Val( 2p) 1.01720 -0.10763 70 C 5 pz Ryd( 3p) 0.00043 0.68767 71 C 5 dxy Ryd( 3d) 0.00078 2.46274 72 C 5 dxz Ryd( 3d) 0.00057 1.91581 73 C 5 dyz Ryd( 3d) 0.00050 1.91222 74 C 5 dx2y2 Ryd( 3d) 0.00078 2.50172 75 C 5 dz2 Ryd( 3d) 0.00050 2.31238 76 C 6 s Cor( 1s) 2.00000 -10.20278 77 C 6 s Val( 2s) 0.96025 -0.09575 78 C 6 s Ryd( 3s) 0.00049 1.23496 79 C 6 s Ryd( 4s) 0.00007 4.04565 80 C 6 px Val( 2p) 1.08073 -0.01180 81 C 6 px Ryd( 3p) 0.00364 0.81403 82 C 6 py Val( 2p) 1.16695 -0.04212 83 C 6 py Ryd( 3p) 0.00447 1.06960 84 C 6 pz Val( 2p) 0.97770 -0.11188 85 C 6 pz Ryd( 3p) 0.00053 0.61691 86 C 6 dxy Ryd( 3d) 0.00097 2.39949 87 C 6 dxz Ryd( 3d) 0.00046 1.90006 88 C 6 dyz Ryd( 3d) 0.00039 1.82413 89 C 6 dx2y2 Ryd( 3d) 0.00089 2.36325 90 C 6 dz2 Ryd( 3d) 0.00073 2.24961 91 H 7 s Val( 1s) 0.75875 0.09845 92 H 7 s Ryd( 2s) 0.00100 0.58753 93 C 8 s Cor( 1s) 2.00000 -10.21357 94 C 8 s Val( 2s) 0.96608 -0.09958 95 C 8 s Ryd( 3s) 0.00121 1.18302 96 C 8 s Ryd( 4s) 0.00006 4.05435 97 C 8 px Val( 2p) 1.13005 -0.02217 98 C 8 px Ryd( 3p) 0.00427 0.92762 99 C 8 py Val( 2p) 1.12921 -0.03625 100 C 8 py Ryd( 3p) 0.00512 1.02870 101 C 8 pz Val( 2p) 0.90059 -0.11310 102 C 8 pz Ryd( 3p) 0.00030 0.61357 103 C 8 dxy Ryd( 3d) 0.00107 2.41459 104 C 8 dxz Ryd( 3d) 0.00076 1.90138 105 C 8 dyz Ryd( 3d) 0.00028 1.81075 106 C 8 dx2y2 Ryd( 3d) 0.00081 2.39195 107 C 8 dz2 Ryd( 3d) 0.00071 2.22719 108 C 9 s Cor( 1s) 2.00000 -10.20029 109 C 9 s Val( 2s) 1.00057 -0.12108 110 C 9 s Ryd( 3s) 0.00114 1.09279 111 C 9 s Ryd( 4s) 0.00009 4.16562 112 C 9 px Val( 2p) 1.14686 -0.02457 113 C 9 px Ryd( 3p) 0.00395 0.91017 114 C 9 py Val( 2p) 1.12494 -0.05526 115 C 9 py Ryd( 3p) 0.00352 1.04220 116 C 9 pz Val( 2p) 1.05562 -0.12032 117 C 9 pz Ryd( 3p) 0.00104 0.61525 118 C 9 dxy Ryd( 3d) 0.00115 2.37213 119 C 9 dxz Ryd( 3d) 0.00052 1.89681 120 C 9 dyz Ryd( 3d) 0.00018 1.81796 121 C 9 dx2y2 Ryd( 3d) 0.00086 2.40442 122 C 9 dz2 Ryd( 3d) 0.00076 2.23868 123 C 10 s Cor( 1s) 2.00000 -10.31456 124 C 10 s Val( 2s) 0.78644 -0.09845 125 C 10 s Ryd( 3s) 0.00347 1.58674 126 C 10 s Ryd( 4s) 0.00035 3.06009 127 C 10 px Val( 2p) 0.71027 0.02251 128 C 10 px Ryd( 3p) 0.01403 0.80307 129 C 10 py Val( 2p) 0.88180 0.02880 130 C 10 py Ryd( 3p) 0.01461 0.74003 131 C 10 pz Val( 2p) 0.78878 -0.12104 132 C 10 pz Ryd( 3p) 0.00094 0.58034 133 C 10 dxy Ryd( 3d) 0.00211 2.48545 134 C 10 dxz Ryd( 3d) 0.00229 2.01960 135 C 10 dyz Ryd( 3d) 0.00178 2.04262 136 C 10 dx2y2 Ryd( 3d) 0.00446 2.57027 137 C 10 dz2 Ryd( 3d) 0.00045 2.33320 138 O 11 s Cor( 1s) 2.00000 -19.18939 139 O 11 s Val( 2s) 1.69459 -0.75886 140 O 11 s Ryd( 3s) 0.00088 1.91454 141 O 11 s Ryd( 4s) 0.00007 3.72195 142 O 11 px Val( 2p) 1.54506 -0.31600 143 O 11 px Ryd( 3p) 0.00150 1.08832 144 O 11 py Val( 2p) 1.63799 -0.32437 145 O 11 py Ryd( 3p) 0.00077 1.24618 146 O 11 pz Val( 2p) 1.81934 -0.32266 147 O 11 pz Ryd( 3p) 0.00073 0.94486 148 O 11 dxy Ryd( 3d) 0.00168 2.04573 149 O 11 dxz Ryd( 3d) 0.00156 1.91730 150 O 11 dyz Ryd( 3d) 0.00102 1.71782 151 O 11 dx2y2 Ryd( 3d) 0.00345 2.50449 152 O 11 dz2 Ryd( 3d) 0.00184 2.13325 153 H 12 s Val( 1s) 0.49966 0.12248 154 H 12 s Ryd( 2s) 0.00340 0.65090 155 O 13 s Cor( 1s) 2.00000 -19.12916 156 O 13 s Val( 2s) 1.70764 -0.66099 157 O 13 s Ryd( 3s) 0.00035 2.05663 158 O 13 s Ryd( 4s) 0.00006 3.57922 159 O 13 px Val( 2p) 1.76099 -0.25553 160 O 13 px Ryd( 3p) 0.00151 1.22125 161 O 13 py Val( 2p) 1.65807 -0.26417 162 O 13 py Ryd( 3p) 0.00054 1.31682 163 O 13 pz Val( 2p) 1.46985 -0.23695 164 O 13 pz Ryd( 3p) 0.00056 1.03241 165 O 13 dxy Ryd( 3d) 0.00429 2.38461 166 O 13 dxz Ryd( 3d) 0.00131 1.87906 167 O 13 dyz Ryd( 3d) 0.00285 1.95259 168 O 13 dx2y2 Ryd( 3d) 0.00400 2.17834 169 O 13 dz2 Ryd( 3d) 0.00130 2.05473 170 H 14 s Val( 1s) 0.75905 0.09942 171 H 14 s Ryd( 2s) 0.00094 0.64786 172 H 15 s Val( 1s) 0.74641 0.10470 173 H 15 s Ryd( 2s) 0.00212 0.64572 174 H 16 s Val( 1s) 0.76217 0.09802 175 H 16 s Ryd( 2s) 0.00094 0.63095 176 H 17 s Val( 1s) 0.75708 0.10150 177 H 17 s Ryd( 2s) 0.00080 0.56786 178 H 18 s Val( 1s) 0.75806 0.10078 179 H 18 s Ryd( 2s) 0.00078 0.56713 180 H 19 s Val( 1s) 0.75653 0.10213 181 H 19 s Ryd( 2s) 0.00080 0.56811 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.23454 2.00000 4.22064 0.01390 6.23454 C 2 -0.21990 2.00000 4.20634 0.01356 6.21990 C 3 -0.23301 2.00000 4.21907 0.01394 6.23301 C 4 -0.19783 2.00000 4.18565 0.01219 6.19783 C 5 -0.09067 2.00000 4.07686 0.01381 6.09067 C 6 -0.19826 2.00000 4.18564 0.01263 6.19826 H 7 0.24025 0.00000 0.75875 0.00100 0.75975 C 8 -0.14051 2.00000 4.12593 0.01459 6.14051 C 9 -0.34119 2.00000 4.32799 0.01321 6.34119 C 10 0.78822 2.00000 3.16729 0.04450 5.21178 O 11 -0.71048 2.00000 6.69697 0.01351 8.71048 H 12 0.49694 0.00000 0.49966 0.00340 0.50306 O 13 -0.61333 2.00000 6.59655 0.01678 8.61333 H 14 0.24001 0.00000 0.75905 0.00094 0.75999 H 15 0.25146 0.00000 0.74641 0.00212 0.74854 H 16 0.23689 0.00000 0.76217 0.00094 0.76311 H 17 0.24212 0.00000 0.75708 0.00080 0.75788 H 18 0.24116 0.00000 0.75806 0.00078 0.75884 H 19 0.24267 0.00000 0.75653 0.00080 0.75733 ==================================================================== * Total * 0.00000 21.99996 55.80664 0.19339 78.00000 Natural Population --------------------------------------------------------- Core 21.99996 ( 99.9998% of 22) Valence 55.80664 ( 99.6547% of 56) Natural Minimal Basis 77.80661 ( 99.7521% of 78) Natural Rydberg Basis 0.19339 ( 0.2479% of 78) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 2 [core]2s( 0.97)2p( 3.23)3p( 0.01) C 3 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 4 [core]2s( 0.96)2p( 3.23)3p( 0.01) C 5 [core]2s( 0.89)2p( 3.19)3p( 0.01) C 6 [core]2s( 0.96)2p( 3.23)3p( 0.01) H 7 1s( 0.76) C 8 [core]2s( 0.97)2p( 3.16)3p( 0.01) C 9 [core]2s( 1.00)2p( 3.33)3p( 0.01) C 10 [core]2s( 0.79)2p( 2.38)3p( 0.03)3d( 0.01) O 11 [core]2s( 1.69)2p( 5.00)3d( 0.01) H 12 1s( 0.50) O 13 [core]2s( 1.71)2p( 4.89)3d( 0.01) H 14 1s( 0.76) H 15 1s( 0.75) H 16 1s( 0.76) H 17 1s( 0.76) H 18 1s( 0.76) H 19 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 72.10940 5.89060 11 20 0 8 6 7 2 2 1.85 72.90612 5.09388 11 21 0 7 5 7 3 2 1.84 73.78933 4.21067 11 21 0 7 4 6 4 2 1.82 74.13173 3.86827 11 21 0 7 3 6 5 2 1.67 74.81400 3.18600 11 22 0 6 2 6 6 2 1.65 75.47734 2.52266 11 23 0 5 1 6 7 2 1.63 75.47734 2.52266 11 23 0 5 1 6 8 2 1.62 76.07480 1.92520 11 24 0 4 0 6 9 2 1.60 76.07480 1.92520 11 24 0 4 0 6 10 2 1.53 76.07480 1.92520 11 24 0 4 0 6 11 2 1.50 75.58210 2.41790 11 23 0 5 0 7 12 2 1.62 76.07480 1.92520 11 24 0 4 0 6 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 21.99996 (100.000% of 22) Valence Lewis 54.07484 ( 96.562% of 56) ================== ============================= Total Lewis 76.07480 ( 97.532% of 78) ----------------------------------------------------- Valence non-Lewis 1.79767 ( 2.305% of 78) Rydberg non-Lewis 0.12753 ( 0.163% of 78) ================== ============================= Total non-Lewis 1.92520 ( 2.468% of 78) ------------------------------------------------------- (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 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 8. (2.00000) CR ( 1) C 9 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 10 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) O 11 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) O 13 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. (1.97841) LP ( 1) O 11 s( 45.73%)p 1.19( 54.19%)d 0.00( 0.08%) 0.0000 0.6762 0.0029 -0.0015 0.4965 -0.0029 -0.5434 0.0053 0.0000 0.0000 0.0264 0.0000 0.0000 0.0022 0.0091 13. (1.82199) LP ( 2) O 11 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0092 0.0000 -0.0287 0.0233 0.0000 0.0000 14. (1.97678) LP ( 1) O 13 s( 59.16%)p 0.69( 40.79%)d 0.00( 0.05%) 0.0000 0.7691 0.0063 -0.0003 -0.3502 0.0012 0.5341 0.0007 0.0000 0.0000 0.0177 0.0000 0.0000 0.0073 0.0117 15. (1.84068) LP ( 2) O 13 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 -0.0016 0.0020 -0.0003 -0.8364 -0.0087 -0.5461 -0.0059 0.0000 0.0000 0.0184 0.0000 0.0000 -0.0425 0.0006 16. (1.98158) BD ( 1) C 1- C 2 ( 50.05%) 0.7075* C 1 s( 35.32%)p 1.83( 64.62%)d 0.00( 0.06%) 0.0000 0.5942 -0.0081 -0.0006 0.3752 -0.0201 -0.7100 -0.0305 0.0000 0.0000 -0.0179 0.0000 0.0000 -0.0086 -0.0157 ( 49.95%) 0.7067* C 2 s( 35.41%)p 1.82( 64.52%)d 0.00( 0.07%) 0.0000 0.5950 -0.0081 -0.0006 -0.4175 -0.0363 0.6853 -0.0017 0.0000 0.0000 -0.0162 0.0000 0.0000 -0.0117 -0.0159 17. (1.65221) BD ( 2) C 1- C 2 ( 50.55%) 0.7110* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0130 0.0000 0.0186 -0.0093 0.0000 0.0000 ( 49.45%) 0.7032* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0005 0.0211 0.0000 0.0000 18. (1.98130) BD ( 1) C 1- C 6 ( 49.82%) 0.7058* C 1 s( 35.40%)p 1.82( 64.54%)d 0.00( 0.07%) 0.0000 0.5949 -0.0087 -0.0004 0.3882 -0.0198 0.7024 0.0306 0.0000 0.0000 0.0184 0.0000 0.0000 -0.0080 -0.0161 ( 50.18%) 0.7084* C 6 s( 35.80%)p 1.79( 64.13%)d 0.00( 0.06%) 0.0000 0.5982 -0.0118 0.0002 -0.4216 -0.0358 -0.6799 0.0033 0.0000 0.0000 0.0160 0.0000 0.0000 -0.0113 -0.0154 19. (1.98324) BD ( 1) C 1- H 19 ( 62.23%) 0.7889* C 1 s( 29.22%)p 2.42( 70.71%)d 0.00( 0.07%) 0.0000 0.5404 0.0137 0.0008 -0.8407 0.0159 0.0075 -0.0006 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0223 -0.0155 ( 37.77%) 0.6146* H 19 s(100.00%) 1.0000 0.0015 20. (1.98158) BD ( 1) C 2- C 3 ( 49.94%) 0.7067* C 2 s( 35.25%)p 1.84( 64.69%)d 0.00( 0.07%) 0.0000 0.5936 -0.0079 -0.0006 0.8031 0.0163 -0.0255 -0.0324 0.0000 0.0000 0.0016 0.0000 0.0000 0.0199 -0.0159 ( 50.06%) 0.7075* C 3 s( 35.23%)p 1.84( 64.70%)d 0.00( 0.06%) 0.0000 0.5935 -0.0079 -0.0008 -0.8033 -0.0164 -0.0215 -0.0324 0.0000 0.0000 -0.0017 0.0000 0.0000 0.0197 -0.0157 21. (1.98377) BD ( 1) C 2- H 18 ( 62.16%) 0.7884* C 2 s( 29.27%)p 2.41( 70.65%)d 0.00( 0.08%) 0.0000 0.5409 0.0129 0.0010 -0.4224 0.0075 -0.7265 0.0132 0.0000 0.0000 0.0196 0.0000 0.0000 -0.0112 -0.0156 ( 37.84%) 0.6152* H 18 s(100.00%) 1.0000 0.0015 22. (1.98103) BD ( 1) C 3- C 4 ( 49.79%) 0.7056* C 3 s( 35.55%)p 1.81( 64.38%)d 0.00( 0.07%) 0.0000 0.5962 -0.0088 -0.0005 0.4217 0.0364 0.6817 -0.0022 0.0000 0.0000 0.0165 0.0000 0.0000 -0.0115 -0.0160 ( 50.21%) 0.7086* C 4 s( 35.95%)p 1.78( 63.99%)d 0.00( 0.06%) 0.0000 0.5995 -0.0112 0.0002 -0.3902 0.0195 -0.6974 -0.0294 0.0000 0.0000 0.0180 0.0000 0.0000 -0.0074 -0.0154 23. (1.67655) BD ( 2) C 3- C 4 ( 50.57%) 0.7111* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0132 0.0000 -0.0001 0.0210 0.0000 0.0000 ( 49.43%) 0.7031* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0066 0.0000 -0.0181 -0.0108 0.0000 0.0000 24. (1.98332) BD ( 1) C 3- H 17 ( 62.20%) 0.7887* C 3 s( 29.15%)p 2.43( 70.78%)d 0.00( 0.07%) 0.0000 0.5397 0.0136 0.0011 0.4179 -0.0082 -0.7300 0.0136 0.0000 0.0000 -0.0194 0.0000 0.0000 -0.0112 -0.0156 ( 37.80%) 0.6148* H 17 s(100.00%) 1.0000 0.0015 25. (1.97558) BD ( 1) C 4- C 5 ( 48.87%) 0.6990* C 4 s( 35.02%)p 1.85( 64.92%)d 0.00( 0.07%) 0.0000 0.5917 -0.0043 -0.0029 -0.3699 0.0142 0.7155 0.0147 0.0000 0.0000 -0.0177 0.0000 0.0000 -0.0098 -0.0161 ( 51.13%) 0.7151* C 5 s( 34.01%)p 1.94( 65.94%)d 0.00( 0.05%) 0.0000 0.5832 -0.0010 -0.0008 0.4135 0.0141 -0.6987 0.0042 0.0000 0.0000 -0.0149 0.0000 0.0000 -0.0090 -0.0136 26. (1.98229) BD ( 1) C 4- H 16 ( 61.95%) 0.7871* C 4 s( 28.95%)p 2.45( 70.97%)d 0.00( 0.08%) 0.0000 0.5379 0.0124 0.0021 0.8423 -0.0133 -0.0090 -0.0075 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0225 -0.0157 ( 38.05%) 0.6168* H 16 s(100.00%) 1.0000 0.0017 27. (1.97621) BD ( 1) C 5- C 6 ( 51.18%) 0.7154* C 5 s( 33.60%)p 1.97( 66.35%)d 0.00( 0.05%) 0.0000 0.5797 -0.0002 -0.0002 -0.8144 -0.0025 0.0019 0.0130 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0172 -0.0141 ( 48.82%) 0.6987* C 6 s( 35.25%)p 1.83( 64.68%)d 0.00( 0.07%) 0.0000 0.5937 -0.0040 -0.0030 0.8036 0.0073 0.0239 0.0188 0.0000 0.0000 -0.0011 0.0000 0.0000 0.0202 -0.0162 28. (1.62079) BD ( 2) C 5- C 6 ( 51.57%) 0.7181* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0025 0.0000 -0.0150 -0.0030 0.0000 0.0000 ( 48.43%) 0.6959* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0053 0.0000 0.0173 -0.0100 0.0000 0.0000 29. (1.97757) BD ( 1) C 5- C 8 ( 50.98%) 0.7140* C 5 s( 32.32%)p 2.09( 67.63%)d 0.00( 0.05%) 0.0000 0.5685 0.0000 0.0008 0.4063 -0.0079 0.7150 -0.0033 0.0000 0.0000 0.0143 0.0000 0.0000 -0.0102 -0.0132 ( 49.02%) 0.7002* C 8 s( 34.44%)p 1.90( 65.50%)d 0.00( 0.06%) 0.0000 0.5869 -0.0043 -0.0014 -0.3577 -0.0084 -0.7259 0.0060 0.0000 0.0000 0.0149 0.0000 0.0000 -0.0126 -0.0148 30. (1.98282) BD ( 1) C 6- H 7 ( 62.12%) 0.7882* C 6 s( 28.87%)p 2.46( 71.06%)d 0.00( 0.08%) 0.0000 0.5371 0.0127 0.0023 -0.4182 -0.0006 0.7317 -0.0154 0.0000 0.0000 -0.0193 0.0000 0.0000 -0.0117 -0.0157 ( 37.88%) 0.6154* H 7 s(100.00%) 1.0000 0.0020 31. (1.98196) BD ( 1) C 8- C 9 ( 50.20%) 0.7085* C 8 s( 37.98%)p 1.63( 61.96%)d 0.00( 0.06%) 0.0000 0.6160 -0.0194 0.0000 0.7785 0.0167 0.1144 0.0086 0.0000 0.0000 0.0046 0.0000 0.0000 0.0200 -0.0145 ( 49.80%) 0.7057* C 9 s( 38.56%)p 1.59( 61.38%)d 0.00( 0.07%) 0.0000 0.6206 -0.0194 -0.0019 -0.7677 -0.0187 -0.1546 -0.0123 0.0000 0.0000 0.0055 0.0000 0.0000 0.0197 -0.0152 32. (1.85305) BD ( 2) C 8- C 9 ( 45.56%) 0.6750* C 8 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0047 0.0000 0.0260 0.0004 0.0000 0.0000 ( 54.44%) 0.7378* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0131 0.0000 -0.0215 0.0057 0.0000 0.0000 33. (1.97705) BD ( 1) C 8- H 15 ( 62.80%) 0.7925* C 8 s( 27.57%)p 2.62( 72.35%)d 0.00( 0.08%) 0.0000 0.5247 0.0198 0.0013 -0.5144 0.0127 0.6773 -0.0081 0.0000 0.0000 -0.0217 0.0000 0.0000 -0.0068 -0.0167 ( 37.20%) 0.6099* H 15 s(100.00%) 1.0000 0.0044 34. (1.97820) BD ( 1) C 9- C 10 ( 51.42%) 0.7170* C 9 s( 31.16%)p 2.21( 68.77%)d 0.00( 0.07%) 0.0000 0.5582 0.0018 -0.0011 0.2946 0.0186 0.7749 -0.0022 0.0000 0.0000 0.0131 0.0000 0.0000 -0.0176 -0.0162 ( 48.58%) 0.6970* C 10 s( 39.34%)p 1.54( 60.59%)d 0.00( 0.06%) 0.0000 0.6267 0.0263 -0.0073 -0.2939 0.0141 -0.7206 0.0080 0.0000 0.0000 0.0107 0.0000 0.0000 -0.0221 -0.0059 35. (1.97993) BD ( 1) C 9- H 14 ( 62.17%) 0.7885* C 9 s( 30.26%)p 2.30( 69.67%)d 0.00( 0.07%) 0.0000 0.5500 0.0112 0.0033 0.5676 0.0001 -0.6119 0.0088 0.0000 0.0000 -0.0217 0.0000 0.0000 -0.0001 -0.0159 ( 37.83%) 0.6150* H 14 s(100.00%) 1.0000 0.0024 36. (1.99593) BD ( 1) C 10- O 11 ( 31.18%) 0.5584* C 10 s( 26.53%)p 2.76( 73.24%)d 0.01( 0.23%) 0.0000 0.5149 -0.0075 0.0094 0.8492 0.0350 0.1007 0.0037 0.0000 0.0000 0.0038 0.0000 0.0000 0.0440 -0.0191 ( 68.82%) 0.8295* O 11 s( 33.54%)p 1.98( 66.31%)d 0.00( 0.15%) 0.0000 0.5791 0.0015 -0.0021 -0.8139 -0.0033 -0.0238 -0.0028 0.0000 0.0000 -0.0107 0.0000 0.0000 0.0297 -0.0235 37. (1.99737) BD ( 1) C 10- O 13 ( 34.30%) 0.5857* C 10 s( 34.08%)p 1.93( 65.76%)d 0.00( 0.16%) 0.0000 0.5829 -0.0300 0.0053 -0.4329 -0.0313 0.6825 0.0579 0.0000 0.0000 -0.0332 0.0000 0.0000 -0.0176 -0.0143 ( 65.70%) 0.8105* O 13 s( 40.81%)p 1.44( 58.84%)d 0.01( 0.35%) 0.0000 0.6387 -0.0118 0.0001 0.4184 -0.0084 -0.6428 0.0083 0.0000 0.0000 -0.0479 0.0000 0.0000 -0.0196 -0.0278 38. (1.98578) BD ( 2) C 10- O 13 ( 29.96%) 0.5473* C 10 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0333 0.0000 -0.0293 0.0424 0.0000 0.0000 ( 70.04%) 0.8369* O 13 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0098 0.0000 0.0300 -0.0441 0.0000 0.0000 39. (1.98787) BD ( 1) O 11- H 12 ( 75.40%) 0.8683* O 11 s( 20.69%)p 3.82( 79.10%)d 0.01( 0.21%) 0.0000 0.4547 -0.0119 0.0047 0.2981 0.0297 0.8374 0.0068 0.0000 0.0000 -0.0022 0.0000 0.0000 -0.0383 -0.0244 ( 24.60%) 0.4960* H 12 s(100.00%) 0.9999 -0.0116 ---------------- non-Lewis ---------------------------------------------------- 40. (0.01448) BD*( 1) C 1- C 2 ( 49.95%) 0.7067* C 1 s( 35.32%)p 1.83( 64.62%)d 0.00( 0.06%) 0.0000 -0.5942 0.0081 0.0006 -0.3752 0.0201 0.7100 0.0305 0.0000 0.0000 0.0179 0.0000 0.0000 0.0086 0.0157 ( 50.05%) -0.7075* C 2 s( 35.41%)p 1.82( 64.52%)d 0.00( 0.07%) 0.0000 -0.5950 0.0081 0.0006 0.4175 0.0363 -0.6853 0.0017 0.0000 0.0000 0.0162 0.0000 0.0000 0.0117 0.0159 41. (0.32287) BD*( 2) C 1- C 2 ( 49.45%) 0.7032* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0130 0.0000 -0.0186 0.0093 0.0000 0.0000 ( 50.55%) -0.7110* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0133 0.0000 -0.0005 -0.0211 0.0000 0.0000 42. (0.01293) BD*( 1) C 1- C 6 ( 50.18%) 0.7084* C 1 s( 35.40%)p 1.82( 64.54%)d 0.00( 0.07%) 0.0000 -0.5949 0.0087 0.0004 -0.3882 0.0198 -0.7024 -0.0306 0.0000 0.0000 -0.0184 0.0000 0.0000 0.0080 0.0161 ( 49.82%) -0.7058* C 6 s( 35.80%)p 1.79( 64.13%)d 0.00( 0.06%) 0.0000 -0.5982 0.0118 -0.0002 0.4216 0.0358 0.6799 -0.0033 0.0000 0.0000 -0.0160 0.0000 0.0000 0.0113 0.0154 43. (0.01201) BD*( 1) C 1- H 19 ( 37.77%) 0.6146* C 1 s( 29.22%)p 2.42( 70.71%)d 0.00( 0.07%) 0.0000 -0.5404 -0.0137 -0.0008 0.8407 -0.0159 -0.0075 0.0006 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0223 0.0155 ( 62.23%) -0.7889* H 19 s(100.00%) -1.0000 -0.0015 44. (0.01468) BD*( 1) C 2- C 3 ( 50.06%) 0.7075* C 2 s( 35.25%)p 1.84( 64.69%)d 0.00( 0.07%) 0.0000 0.5936 -0.0079 -0.0006 0.8031 0.0163 -0.0255 -0.0324 0.0000 0.0000 0.0016 0.0000 0.0000 0.0199 -0.0159 ( 49.94%) -0.7067* C 3 s( 35.23%)p 1.84( 64.70%)d 0.00( 0.06%) 0.0000 0.5935 -0.0079 -0.0008 -0.8033 -0.0164 -0.0215 -0.0324 0.0000 0.0000 -0.0017 0.0000 0.0000 0.0197 -0.0157 45. (0.01187) BD*( 1) C 2- H 18 ( 37.84%) 0.6152* C 2 s( 29.27%)p 2.41( 70.65%)d 0.00( 0.08%) 0.0000 -0.5409 -0.0129 -0.0010 0.4224 -0.0075 0.7265 -0.0132 0.0000 0.0000 -0.0196 0.0000 0.0000 0.0112 0.0156 ( 62.16%) -0.7884* H 18 s(100.00%) -1.0000 -0.0015 46. (0.01289) BD*( 1) C 3- C 4 ( 50.21%) 0.7086* C 3 s( 35.55%)p 1.81( 64.38%)d 0.00( 0.07%) 0.0000 -0.5962 0.0088 0.0005 -0.4217 -0.0364 -0.6817 0.0022 0.0000 0.0000 -0.0165 0.0000 0.0000 0.0115 0.0160 ( 49.79%) -0.7056* C 4 s( 35.95%)p 1.78( 63.99%)d 0.00( 0.06%) 0.0000 -0.5995 0.0112 -0.0002 0.3902 -0.0195 0.6974 0.0294 0.0000 0.0000 -0.0180 0.0000 0.0000 0.0074 0.0154 47. (0.29619) BD*( 2) C 3- C 4 ( 49.43%) 0.7031* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0132 0.0000 0.0001 -0.0210 0.0000 0.0000 ( 50.57%) -0.7111* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 0.0066 0.0000 0.0181 0.0108 0.0000 0.0000 48. (0.01198) BD*( 1) C 3- H 17 ( 37.80%) 0.6148* C 3 s( 29.15%)p 2.43( 70.78%)d 0.00( 0.07%) 0.0000 -0.5397 -0.0136 -0.0011 -0.4179 0.0082 0.7300 -0.0136 0.0000 0.0000 0.0194 0.0000 0.0000 0.0112 0.0156 ( 62.20%) -0.7887* H 17 s(100.00%) -1.0000 -0.0015 49. (0.02341) BD*( 1) C 4- C 5 ( 51.13%) 0.7151* C 4 s( 35.02%)p 1.85( 64.92%)d 0.00( 0.07%) 0.0000 0.5917 -0.0043 -0.0029 -0.3699 0.0142 0.7155 0.0147 0.0000 0.0000 -0.0177 0.0000 0.0000 -0.0098 -0.0161 ( 48.87%) -0.6990* C 5 s( 34.01%)p 1.94( 65.94%)d 0.00( 0.05%) 0.0000 0.5832 -0.0010 -0.0008 0.4135 0.0141 -0.6987 0.0042 0.0000 0.0000 -0.0149 0.0000 0.0000 -0.0090 -0.0136 50. (0.01290) BD*( 1) C 4- H 16 ( 38.05%) 0.6168* C 4 s( 28.95%)p 2.45( 70.97%)d 0.00( 0.08%) 0.0000 -0.5379 -0.0124 -0.0021 -0.8423 0.0133 0.0090 0.0075 0.0000 0.0000 0.0007 0.0000 0.0000 -0.0225 0.0157 ( 61.95%) -0.7871* H 16 s(100.00%) -1.0000 -0.0017 51. (0.01976) BD*( 1) C 5- C 6 ( 48.82%) 0.6987* C 5 s( 33.60%)p 1.97( 66.35%)d 0.00( 0.05%) 0.0000 -0.5797 0.0002 0.0002 0.8144 0.0025 -0.0019 -0.0130 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0172 0.0141 ( 51.18%) -0.7154* C 6 s( 35.25%)p 1.83( 64.68%)d 0.00( 0.07%) 0.0000 -0.5937 0.0040 0.0030 -0.8036 -0.0073 -0.0239 -0.0188 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0202 0.0162 52. (0.37428) BD*( 2) C 5- C 6 ( 48.43%) 0.6959* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9999 0.0025 0.0000 0.0150 0.0030 0.0000 0.0000 ( 51.57%) -0.7181* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 0.0053 0.0000 -0.0173 0.0100 0.0000 0.0000 53. (0.02170) BD*( 1) C 5- C 8 ( 49.02%) 0.7002* C 5 s( 32.32%)p 2.09( 67.63%)d 0.00( 0.05%) 0.0000 -0.5685 0.0000 -0.0008 -0.4063 0.0079 -0.7150 0.0033 0.0000 0.0000 -0.0143 0.0000 0.0000 0.0102 0.0132 ( 50.98%) -0.7140* C 8 s( 34.44%)p 1.90( 65.50%)d 0.00( 0.06%) 0.0000 -0.5869 0.0043 0.0014 0.3577 0.0084 0.7259 -0.0060 0.0000 0.0000 -0.0149 0.0000 0.0000 0.0126 0.0148 54. (0.01241) BD*( 1) C 6- H 7 ( 37.88%) 0.6154* C 6 s( 28.87%)p 2.46( 71.06%)d 0.00( 0.08%) 0.0000 -0.5371 -0.0127 -0.0023 0.4182 0.0006 -0.7317 0.0154 0.0000 0.0000 0.0193 0.0000 0.0000 0.0117 0.0157 ( 62.12%) -0.7882* H 7 s(100.00%) -1.0000 -0.0020 55. (0.01075) BD*( 1) C 8- C 9 ( 49.80%) 0.7057* C 8 s( 37.98%)p 1.63( 61.96%)d 0.00( 0.06%) 0.0000 -0.6160 0.0194 0.0000 -0.7785 -0.0167 -0.1144 -0.0086 0.0000 0.0000 -0.0046 0.0000 0.0000 -0.0200 0.0145 ( 50.20%) -0.7085* C 9 s( 38.56%)p 1.59( 61.38%)d 0.00( 0.07%) 0.0000 -0.6206 0.0194 0.0019 0.7677 0.0187 0.1546 0.0123 0.0000 0.0000 -0.0055 0.0000 0.0000 -0.0197 0.0152 56. (0.10424) BD*( 2) C 8- C 9 ( 54.44%) 0.7378* C 8 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0047 0.0000 0.0260 0.0004 0.0000 0.0000 ( 45.56%) -0.6750* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0131 0.0000 -0.0215 0.0057 0.0000 0.0000 57. (0.01734) BD*( 1) C 8- H 15 ( 37.20%) 0.6099* C 8 s( 27.57%)p 2.62( 72.35%)d 0.00( 0.08%) 0.0000 -0.5247 -0.0198 -0.0013 0.5144 -0.0127 -0.6773 0.0081 0.0000 0.0000 0.0217 0.0000 0.0000 0.0068 0.0167 ( 62.80%) -0.7925* H 15 s(100.00%) -1.0000 -0.0044 58. (0.06012) BD*( 1) C 9- C 10 ( 48.58%) 0.6970* C 9 s( 31.16%)p 2.21( 68.77%)d 0.00( 0.07%) 0.0000 -0.5582 -0.0018 0.0011 -0.2946 -0.0186 -0.7749 0.0022 0.0000 0.0000 -0.0131 0.0000 0.0000 0.0176 0.0162 ( 51.42%) -0.7170* C 10 s( 39.34%)p 1.54( 60.59%)d 0.00( 0.06%) 0.0000 -0.6267 -0.0263 0.0073 0.2939 -0.0141 0.7206 -0.0080 0.0000 0.0000 -0.0107 0.0000 0.0000 0.0221 0.0059 59. (0.01627) BD*( 1) C 9- H 14 ( 37.83%) 0.6150* C 9 s( 30.26%)p 2.30( 69.67%)d 0.00( 0.07%) 0.0000 -0.5500 -0.0112 -0.0033 -0.5676 -0.0001 0.6119 -0.0088 0.0000 0.0000 0.0217 0.0000 0.0000 0.0001 0.0159 ( 62.17%) -0.7885* H 14 s(100.00%) -1.0000 -0.0024 60. (0.10221) BD*( 1) C 10- O 11 ( 68.82%) 0.8295* C 10 s( 26.53%)p 2.76( 73.24%)d 0.01( 0.23%) 0.0000 0.5149 -0.0075 0.0094 0.8492 0.0350 0.1007 0.0037 0.0000 0.0000 0.0038 0.0000 0.0000 0.0440 -0.0191 ( 31.18%) -0.5584* O 11 s( 33.54%)p 1.98( 66.31%)d 0.00( 0.15%) 0.0000 0.5791 0.0015 -0.0021 -0.8139 -0.0033 -0.0238 -0.0028 0.0000 0.0000 -0.0107 0.0000 0.0000 0.0297 -0.0235 61. (0.02094) BD*( 1) C 10- O 13 ( 65.70%) 0.8105* C 10 s( 34.08%)p 1.93( 65.76%)d 0.00( 0.16%) 0.0000 0.5829 -0.0300 0.0053 -0.4329 -0.0313 0.6825 0.0579 0.0000 0.0000 -0.0332 0.0000 0.0000 -0.0176 -0.0143 ( 34.30%) -0.5857* O 13 s( 40.81%)p 1.44( 58.84%)d 0.01( 0.35%) 0.0000 0.6387 -0.0118 0.0001 0.4184 -0.0084 -0.6428 0.0083 0.0000 0.0000 -0.0479 0.0000 0.0000 -0.0196 -0.0278 62. (0.27734) BD*( 2) C 10- O 13 ( 70.04%) 0.8369* C 10 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0333 0.0000 -0.0293 0.0424 0.0000 0.0000 ( 29.96%) -0.5473* O 13 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0098 0.0000 0.0300 -0.0441 0.0000 0.0000 63. (0.01410) BD*( 1) O 11- H 12 ( 24.60%) 0.4960* O 11 s( 20.69%)p 3.82( 79.10%)d 0.01( 0.21%) 0.0000 -0.4547 0.0119 -0.0047 -0.2981 -0.0297 -0.8374 -0.0068 0.0000 0.0000 0.0022 0.0000 0.0000 0.0383 0.0244 ( 75.40%) -0.8683* H 12 s(100.00%) -0.9999 0.0116 64. (0.00469) RY ( 1) C 1 s( 0.07%)p99.99( 92.70%)d99.99( 7.23%) 0.0000 -0.0133 0.0183 -0.0122 -0.0340 -0.9617 -0.0008 0.0317 0.0000 0.0000 0.0037 0.0000 0.0000 -0.2679 0.0227 65. (0.00242) RY ( 2) C 1 s( 0.27%)p99.99( 98.68%)d 3.82( 1.05%) 0.0000 -0.0004 0.0523 -0.0014 0.0006 -0.0280 0.0403 -0.9922 0.0000 0.0000 0.1015 0.0000 0.0000 -0.0118 0.0041 66. (0.00061) RY ( 3) C 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0096 -0.0169 0.0000 -0.0228 0.9996 0.0000 0.0000 67. (0.00039) RY ( 4) C 1 s( 0.00%)p 1.00( 89.57%)d 0.12( 10.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0066 0.9464 0.0000 0.3221 0.0232 0.0000 0.0000 68. (0.00014) RY ( 5) C 1 s( 93.15%)p 0.00( 0.10%)d 0.07( 6.75%) 0.0000 0.0046 0.9434 -0.2035 0.0184 0.0055 0.0054 0.0251 0.0000 0.0000 -0.2409 0.0000 0.0000 0.0574 0.0786 69. (0.00011) RY ( 6) C 1 s( 5.52%)p 0.23( 1.28%)d16.89( 93.20%) 0.0000 0.0015 0.2225 -0.0752 0.0038 0.0041 -0.0295 0.1090 0.0000 0.0000 0.9643 0.0000 0.0000 0.0324 0.0326 70. (0.00005) RY ( 7) C 1 s( 98.44%)p 0.00( 0.03%)d 0.02( 1.53%) 71. (0.00000) RY ( 8) C 1 s( 0.29%)p24.31( 7.03%)d99.99( 92.68%) 72. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 10.43%)d 8.58( 89.57%) 73. (0.00000) RY (10) C 1 s( 2.34%)p 0.14( 0.32%)d41.67( 97.35%) 74. (0.00457) RY ( 1) C 2 s( 0.18%)p99.99( 92.18%)d41.52( 7.63%) 0.0000 -0.0133 0.0378 -0.0154 -0.0167 -0.4838 -0.0286 -0.8287 0.0000 0.0000 -0.2387 0.0000 0.0000 0.1366 0.0269 75. (0.00217) RY ( 2) C 2 s( 0.00%)p 1.00( 98.88%)d 0.01( 1.12%) 0.0000 -0.0002 0.0034 -0.0014 0.0347 -0.8579 -0.0201 0.5012 0.0000 0.0000 0.0520 0.0000 0.0000 0.0920 -0.0001 76. (0.00063) RY ( 3) C 2 s( 0.00%)p 1.00( 1.62%)d60.91( 98.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0092 -0.1268 0.0000 0.8339 -0.5370 0.0000 0.0000 77. (0.00047) RY ( 4) C 2 s( 0.00%)p 1.00( 88.87%)d 0.13( 11.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0083 0.9427 0.0000 0.2697 0.1964 0.0000 0.0000 78. (0.00012) RY ( 5) C 2 s( 3.02%)p 0.38( 1.16%)d31.69( 95.81%) 0.0000 0.0011 0.1656 -0.0532 -0.0240 0.0923 0.0176 -0.0472 0.0000 0.0000 0.4920 0.0000 0.0000 0.8460 0.0193 79. (0.00011) RY ( 6) C 2 s( 95.13%)p 0.00( 0.11%)d 0.05( 4.76%) 0.0000 0.0055 0.9177 -0.3304 0.0131 -0.0008 0.0126 0.0278 0.0000 0.0000 -0.0253 0.0000 0.0000 -0.1864 0.1107 80. (0.00004) RY ( 7) C 2 s( 98.33%)p 0.00( 0.01%)d 0.02( 1.66%) 81. (0.00000) RY ( 8) C 2 s( 0.09%)p85.06( 7.38%)d99.99( 92.53%) 82. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 9.56%)d 9.46( 90.44%) 83. (0.00000) RY (10) C 2 s( 3.32%)p 0.12( 0.40%)d28.98( 96.28%) 84. (0.00474) RY ( 1) C 3 s( 0.09%)p99.99( 92.77%)d79.64( 7.14%) 0.0000 -0.0135 0.0241 -0.0116 0.0160 0.5011 -0.0299 -0.8219 0.0000 0.0000 0.2279 0.0000 0.0000 0.1375 0.0232 85. (0.00242) RY ( 2) C 3 s( 0.35%)p99.99( 98.59%)d 2.97( 1.05%) 0.0000 -0.0001 0.0595 -0.0017 0.0346 -0.8497 0.0203 -0.5122 0.0000 0.0000 0.0632 0.0000 0.0000 -0.0807 0.0043 86. (0.00062) RY ( 3) C 3 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0106 -0.0211 0.0000 0.8697 0.4930 0.0000 0.0000 87. (0.00036) RY ( 4) C 3 s( 0.00%)p 1.00( 89.05%)d 0.12( 10.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 0.9436 0.0000 -0.1454 0.2972 0.0000 0.0000 88. (0.00017) RY ( 5) C 3 s( 94.97%)p 0.00( 0.19%)d 0.05( 4.85%) 0.0000 0.0046 0.9512 -0.2118 -0.0056 0.0252 0.0181 0.0295 0.0000 0.0000 -0.1508 0.0000 0.0000 0.1423 0.0742 89. (0.00012) RY ( 6) C 3 s( 3.80%)p 0.34( 1.28%)d24.99( 94.92%) 0.0000 0.0014 0.1770 -0.0815 -0.0272 0.0944 -0.0119 0.0548 0.0000 0.0000 0.4759 0.0000 0.0000 -0.8492 0.0397 90. (0.00004) RY ( 7) C 3 s( 97.75%)p 0.00( 0.05%)d 0.02( 2.20%) 91. (0.00000) RY ( 8) C 3 s( 0.50%)p14.25( 7.16%)d99.99( 92.33%) 92. (0.00000) RY ( 9) C 3 s( 0.00%)p 1.00( 10.94%)d 8.14( 89.06%) 93. (0.00000) RY (10) C 3 s( 2.61%)p 0.04( 0.09%)d37.34( 97.30%) 94. (0.00439) RY ( 1) C 4 s( 0.02%)p99.99( 92.69%)d99.99( 7.29%) 0.0000 0.0116 0.0074 0.0052 -0.0302 -0.9621 -0.0031 0.0164 0.0000 0.0000 0.0069 0.0000 0.0000 0.2689 -0.0227 95. (0.00213) RY ( 2) C 4 s( 0.31%)p99.99( 97.23%)d 7.83( 2.46%) 0.0000 -0.0122 0.0474 -0.0273 -0.0015 -0.0199 0.0264 -0.9855 0.0000 0.0000 -0.1564 0.0000 0.0000 -0.0066 0.0087 96. (0.00061) RY ( 3) C 4 s( 0.00%)p 1.00( 10.69%)d 8.36( 89.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0118 0.3267 0.0000 -0.0306 0.9446 0.0000 0.0000 97. (0.00039) RY ( 4) C 4 s( 0.00%)p 1.00( 80.60%)d 0.24( 19.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0031 0.8978 0.0000 -0.3024 -0.3203 0.0000 0.0000 98. (0.00016) RY ( 5) C 4 s( 93.64%)p 0.01( 0.80%)d 0.06( 5.56%) 0.0000 0.0058 0.9264 -0.2796 -0.0141 -0.0019 -0.0132 0.0875 0.0000 0.0000 -0.2189 0.0000 0.0000 -0.0214 0.0848 99. (0.00008) RY ( 6) C 4 s( 13.52%)p 0.13( 1.78%)d 6.26( 84.70%) 100. (0.00004) RY ( 7) C 4 s( 70.68%)p 0.03( 2.18%)d 0.38( 27.14%) 101. (0.00002) RY ( 8) C 4 s( 20.33%)p 0.27( 5.43%)d 3.65( 74.24%) 102. (0.00001) RY ( 9) C 4 s( 0.00%)p 1.00( 8.76%)d10.42( 91.24%) 103. (0.00000) RY (10) C 4 s( 1.57%)p 0.01( 0.01%)d62.53( 98.41%) 104. (0.00549) RY ( 1) C 5 s( 0.49%)p99.99( 95.24%)d 8.63( 4.27%) 0.0000 -0.0023 0.0703 0.0020 0.0004 0.9748 0.0157 0.0431 0.0000 0.0000 -0.0087 0.0000 0.0000 0.2064 0.0008 105. (0.00465) RY ( 2) C 5 s( 1.14%)p81.54( 92.74%)d 5.38( 6.12%) 0.0000 -0.0073 0.1058 -0.0109 0.0109 -0.0599 0.0092 0.9611 0.0000 0.0000 -0.2440 0.0000 0.0000 0.0353 0.0208 106. (0.00069) RY ( 3) C 5 s( 0.00%)p 1.00( 8.38%)d10.93( 91.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0149 0.2891 0.0000 0.9557 -0.0537 0.0000 0.0000 107. (0.00059) RY ( 4) C 5 s( 0.00%)p 1.00( 33.50%)d 1.98( 66.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0019 0.5788 0.0000 -0.1299 0.8050 0.0000 0.0000 108. (0.00028) RY ( 5) C 5 s( 0.00%)p 1.00( 58.14%)d 0.72( 41.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0039 0.7625 0.0000 -0.2638 -0.5908 0.0000 0.0000 109. (0.00018) RY ( 6) C 5 s( 47.42%)p 0.08( 3.72%)d 1.03( 48.86%) 0.0000 0.0015 0.6130 0.3138 -0.0114 0.0486 0.0100 -0.1861 0.0000 0.0000 -0.5532 0.0000 0.0000 -0.4268 0.0196 110. (0.00015) RY ( 7) C 5 s( 69.78%)p 0.02( 1.14%)d 0.42( 29.08%) 0.0000 0.0023 0.7751 -0.3114 0.0063 -0.1049 -0.0113 0.0148 0.0000 0.0000 0.4744 0.0000 0.0000 0.2525 0.0446 111. (0.00007) RY ( 8) C 5 s( 60.32%)p 0.03( 1.81%)d 0.63( 37.86%) 112. (0.00002) RY ( 9) C 5 s( 17.02%)p 0.32( 5.37%)d 4.56( 77.62%) 113. (0.00000) RY (10) C 5 s( 3.89%)p 0.02( 0.06%)d24.67( 96.05%) 114. (0.00474) RY ( 1) C 6 s( 0.01%)p99.99( 93.12%)d99.99( 6.87%) 0.0000 0.0105 0.0047 0.0021 0.0124 0.4103 -0.0271 -0.8729 0.0000 0.0000 -0.2255 0.0000 0.0000 -0.1319 -0.0202 115. (0.00203) RY ( 2) C 6 s( 0.23%)p99.99( 96.78%)d12.75( 2.98%) 0.0000 -0.0129 0.0360 -0.0296 0.0235 -0.8887 0.0135 -0.4211 0.0000 0.0000 -0.0784 0.0000 0.0000 0.1532 0.0146 116. (0.00067) RY ( 3) C 6 s( 0.00%)p 1.00( 9.80%)d 9.20( 90.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.3130 0.0000 0.8433 0.4367 0.0000 0.0000 117. (0.00046) RY ( 4) C 6 s( 0.00%)p 1.00( 83.83%)d 0.19( 16.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 0.9156 0.0000 -0.1457 -0.3748 0.0000 0.0000 118. (0.00017) RY ( 5) C 6 s( 88.80%)p 0.01( 0.95%)d 0.12( 10.25%) 0.0000 0.0069 0.8897 -0.3105 -0.0074 0.0882 -0.0195 0.0362 0.0000 0.0000 -0.1289 0.0000 0.0000 0.2678 0.1188 119. (0.00008) RY ( 6) C 6 s( 14.78%)p 0.14( 2.13%)d 5.62( 83.09%) 120. (0.00004) RY ( 7) C 6 s( 82.55%)p 0.02( 1.25%)d 0.20( 16.20%) 121. (0.00001) RY ( 8) C 6 s( 0.00%)p 1.00( 6.41%)d14.61( 93.59%) 122. (0.00001) RY ( 9) C 6 s( 11.55%)p 0.50( 5.81%)d 7.16( 82.64%) 123. (0.00000) RY (10) C 6 s( 2.14%)p 0.04( 0.09%)d45.58( 97.76%) 124. (0.00100) RY ( 1) H 7 s(100.00%) -0.0020 1.0000 125. (0.00604) RY ( 1) C 8 s( 1.28%)p73.67( 94.55%)d 3.24( 4.16%) 0.0000 -0.0017 0.1127 -0.0116 0.0083 0.4951 -0.0219 -0.8366 0.0000 0.0000 -0.1983 0.0000 0.0000 -0.0477 -0.0043 126. (0.00318) RY ( 2) C 8 s( 0.24%)p99.99( 97.27%)d10.24( 2.49%) 0.0000 0.0126 0.0437 0.0189 0.0102 -0.8510 0.0071 -0.4984 0.0000 0.0000 -0.0355 0.0000 0.0000 0.1535 0.0048 127. (0.00081) RY ( 3) C 8 s( 0.00%)p 1.00( 23.93%)d 3.18( 76.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0196 -0.4888 0.0000 0.6563 0.5744 0.0000 0.0000 128. (0.00031) RY ( 4) C 8 s( 93.58%)p 0.03( 2.49%)d 0.04( 3.93%) 0.0000 0.0058 0.9641 -0.0793 0.0254 -0.0464 -0.0150 0.1478 0.0000 0.0000 -0.1653 0.0000 0.0000 -0.0841 0.0703 129. (0.00014) RY ( 5) C 8 s( 0.00%)p 1.00( 75.75%)d 0.32( 24.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0068 0.8703 0.0000 0.4123 0.2693 0.0000 0.0000 130. (0.00010) RY ( 6) C 8 s( 18.29%)p 0.10( 1.88%)d 4.37( 79.83%) 0.0000 -0.0006 -0.0268 0.4268 0.0219 -0.1283 0.0079 -0.0423 0.0000 0.0000 0.0333 0.0000 0.0000 -0.8831 -0.1316 131. (0.00007) RY ( 7) C 8 s( 42.41%)p 0.05( 1.92%)d 1.31( 55.67%) 132. (0.00002) RY ( 8) C 8 s( 36.07%)p 0.05( 1.91%)d 1.72( 62.01%) 133. (0.00001) RY ( 9) C 8 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 134. (0.00000) RY (10) C 8 s( 8.13%)p 0.02( 0.17%)d11.28( 91.70%) 135. (0.00396) RY ( 1) C 9 s( 0.60%)p99.99( 94.75%)d 7.80( 4.65%) 0.0000 0.0022 0.0766 -0.0095 -0.0023 -0.6154 0.0198 0.7539 0.0000 0.0000 -0.2152 0.0000 0.0000 0.0138 -0.0049 136. (0.00311) RY ( 2) C 9 s( 0.32%)p99.99( 95.96%)d11.70( 3.73%) 0.0000 0.0029 0.0474 0.0304 -0.0256 0.7854 -0.0051 0.5848 0.0000 0.0000 -0.1768 0.0000 0.0000 0.0769 -0.0094 137. (0.00084) RY ( 3) C 9 s( 0.00%)p 1.00( 95.28%)d 0.05( 4.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0126 0.9760 0.0000 0.0486 0.2117 0.0000 0.0000 138. (0.00064) RY ( 4) C 9 s( 92.96%)p 0.00( 0.07%)d 0.08( 6.97%) 0.0000 0.0055 0.9527 -0.1480 -0.0176 0.0165 -0.0047 -0.0098 0.0000 0.0000 0.2623 0.0000 0.0000 -0.0235 0.0188 139. (0.00018) RY ( 5) C 9 s( 0.00%)p 1.00( 3.24%)d29.90( 96.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0096 -0.1797 0.0000 0.7294 0.6600 0.0000 0.0000 140. (0.00016) RY ( 6) C 9 s( 12.18%)p 0.14( 1.73%)d 7.07( 86.09%) 0.0000 -0.0029 0.1715 0.3040 -0.0258 0.0268 -0.0008 -0.1261 0.0000 0.0000 -0.5153 0.0000 0.0000 -0.7543 -0.1625 141. (0.00007) RY ( 7) C 9 s( 47.04%)p 0.07( 3.37%)d 1.05( 49.59%) 142. (0.00002) RY ( 8) C 9 s( 42.65%)p 0.09( 3.81%)d 1.26( 53.54%) 143. (0.00002) RY ( 9) C 9 s( 0.00%)p 1.00( 1.53%)d64.24( 98.47%) 144. (0.00000) RY (10) C 9 s( 4.27%)p 0.12( 0.50%)d22.28( 95.22%) 145. (0.02132) RY ( 1) C 10 s( 5.03%)p18.84( 94.80%)d 0.03( 0.17%) 0.0000 0.0230 0.2222 0.0200 -0.0459 0.6899 0.0520 -0.6835 0.0000 0.0000 0.0229 0.0000 0.0000 0.0301 -0.0153 146. (0.00875) RY ( 2) C 10 s( 4.34%)p12.73( 55.27%)d 9.30( 40.39%) 0.0000 0.0285 0.2052 0.0221 0.0389 -0.5440 0.0205 -0.5049 0.0000 0.0000 0.1604 0.0000 0.0000 -0.6110 0.0692 147. (0.00341) RY ( 3) C 10 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0477 -0.0069 0.0000 0.8301 -0.5555 0.0000 0.0000 148. (0.00242) RY ( 4) C 10 s( 19.47%)p 1.24( 24.11%)d 2.90( 56.42%) 0.0000 0.0094 0.4210 0.1317 -0.0167 -0.4149 -0.0059 -0.2620 0.0000 0.0000 -0.4279 0.0000 0.0000 0.6050 -0.1228 149. (0.00121) RY ( 5) C 10 s( 5.23%)p 1.71( 8.96%)d16.40( 85.81%) 0.0000 -0.0190 0.2263 0.0278 0.0344 0.1975 -0.0130 0.2219 0.0000 0.0000 -0.7872 0.0000 0.0000 -0.4883 -0.0035 150. (0.00119) RY ( 6) C 10 s( 0.00%)p 1.00( 8.58%)d10.65( 91.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0280 -0.2916 0.0000 0.5312 0.7950 0.0000 0.0000 151. (0.00043) RY ( 7) C 10 s( 66.81%)p 0.25( 16.61%)d 0.25( 16.58%) 0.0000 -0.0101 0.7519 0.3205 0.0001 0.1203 0.0299 0.3882 0.0000 0.0000 0.4029 0.0000 0.0000 -0.0581 -0.0058 152. (0.00016) RY ( 8) C 10 s( 91.27%)p 0.01( 0.59%)d 0.09( 8.14%) 0.0000 -0.0083 -0.3328 0.8955 -0.0076 0.0093 -0.0221 -0.0723 0.0000 0.0000 -0.0370 0.0000 0.0000 -0.0703 -0.2741 153. (0.00003) RY ( 9) C 10 s( 0.00%)p 1.00( 91.45%)d 0.09( 8.55%) 154. (0.00001) RY (10) C 10 s( 7.89%)p 0.01( 0.06%)d11.66( 92.05%) 155. (0.00105) RY ( 1) O 11 s( 42.84%)p 1.21( 51.97%)d 0.12( 5.19%) 0.0000 0.0019 0.6487 0.0869 0.0056 -0.1280 0.0096 0.7094 0.0000 0.0000 -0.2006 0.0000 0.0000 0.1033 0.0319 156. (0.00064) RY ( 2) O 11 s( 0.00%)p 1.00( 90.55%)d 0.10( 9.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.9516 0.0000 -0.3067 0.0206 0.0000 0.0000 157. (0.00052) RY ( 3) O 11 s( 42.79%)p 0.91( 38.76%)d 0.43( 18.45%) 0.0000 -0.0053 0.6392 0.1389 -0.0087 0.4784 0.0032 -0.3983 0.0000 0.0000 0.4285 0.0000 0.0000 0.0250 0.0146 158. (0.00005) RY ( 4) O 11 s( 22.50%)p 3.09( 69.52%)d 0.35( 7.98%) 159. (0.00003) RY ( 5) O 11 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 160. (0.00001) RY ( 6) O 11 s( 3.55%)p 2.39( 8.50%)d24.75( 87.95%) 161. (0.00001) RY ( 7) O 11 s( 2.97%)p 6.77( 20.11%)d25.87( 76.91%) 162. (0.00000) RY ( 8) O 11 s( 53.30%)p 0.20( 10.51%)d 0.68( 36.19%) 163. (0.00000) RY ( 9) O 11 s( 32.09%)p 0.03( 1.02%)d 2.08( 66.89%) 164. (0.00000) RY (10) O 11 s( 0.00%)p 1.00( 9.48%)d 9.55( 90.52%) 165. (0.00347) RY ( 1) H 12 s(100.00%) 0.0116 0.9999 166. (0.00165) RY ( 1) O 13 s( 2.69%)p35.97( 96.88%)d 0.16( 0.42%) 0.0000 0.0029 0.1470 -0.0730 -0.0042 0.8789 -0.0137 0.4430 0.0000 0.0000 0.0446 0.0000 0.0000 0.0448 0.0150 167. (0.00056) RY ( 2) O 13 s( 0.00%)p 1.00( 98.24%)d 0.02( 1.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0164 0.9910 0.0000 -0.1072 0.0785 0.0000 0.0000 168. (0.00011) RY ( 3) O 13 s( 67.31%)p 0.08( 5.24%)d 0.41( 27.44%) 0.0000 -0.0060 0.6447 0.5075 0.0108 -0.1274 0.0206 0.1889 0.0000 0.0000 -0.1260 0.0000 0.0000 -0.5056 -0.0545 169. (0.00008) RY ( 4) O 13 s( 4.36%)p17.85( 77.74%)d 4.11( 17.91%) 170. (0.00004) RY ( 5) O 13 s( 44.69%)p 0.17( 7.53%)d 1.07( 47.78%) 171. (0.00004) RY ( 6) O 13 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 172. (0.00002) RY ( 7) O 13 s( 71.21%)p 0.04( 2.81%)d 0.36( 25.99%) 173. (0.00000) RY ( 8) O 13 s( 7.36%)p 1.28( 9.46%)d11.30( 83.18%) 174. (0.00000) RY ( 9) O 13 s( 0.00%)p 1.00( 2.00%)d49.10( 98.00%) 175. (0.00000) RY (10) O 13 s( 2.41%)p 0.38( 0.92%)d40.15( 96.67%) 176. (0.00095) RY ( 1) H 14 s(100.00%) -0.0024 1.0000 177. (0.00214) RY ( 1) H 15 s(100.00%) -0.0044 1.0000 178. (0.00094) RY ( 1) H 16 s(100.00%) -0.0017 1.0000 179. (0.00081) RY ( 1) H 17 s(100.00%) -0.0015 1.0000 180. (0.00078) RY ( 1) H 18 s(100.00%) -0.0015 1.0000 181. (0.00080) RY ( 1) H 19 s(100.00%) -0.0015 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 =============================================================================== 12. LP ( 1) O 11 -- -- 90.0 310.8 -- -- -- -- 13. LP ( 2) O 11 -- -- 0.5 137.0 -- -- -- -- 14. LP ( 1) O 13 -- -- 90.0 123.2 -- -- -- -- 15. LP ( 2) O 13 -- -- 90.0 213.5 -- -- -- -- 16. BD ( 1) C 1- C 2 90.0 299.6 90.0 297.7 1.9 90.0 121.5 1.9 17. BD ( 2) C 1- C 2 90.0 299.6 0.7 324.8 89.4 0.7 97.3 89.3 18. BD ( 1) C 1- C 6 90.0 59.6 90.0 61.2 1.7 90.0 237.8 1.7 20. BD ( 1) C 2- C 3 90.0 359.9 90.0 358.1 1.8 90.0 181.7 1.8 22. BD ( 1) C 3- C 4 90.0 59.6 90.0 58.0 1.6 90.0 241.0 1.5 23. BD ( 2) C 3- C 4 90.0 59.6 0.7 81.4 89.3 0.7 220.7 89.3 25. BD ( 1) C 4- C 5 90.0 118.9 -- -- -- 90.0 300.8 1.9 27. BD ( 1) C 5- C 6 90.0 180.6 90.0 179.4 1.3 -- -- -- 28. BD ( 2) C 5- C 6 90.0 180.6 0.6 189.3 89.4 0.7 339.6 89.4 29. BD ( 1) C 5- C 8 90.0 62.1 -- -- -- 90.0 244.2 2.1 31. BD ( 1) C 8- C 9 90.0 9.9 90.0 8.1 1.9 -- -- -- 32. BD ( 2) C 8- C 9 90.0 9.9 1.0 9.0 89.0 0.8 170.6 89.3 36. BD ( 1) C 10- O 11 90.0 1.3 90.0 5.6 4.3 -- -- -- 38. BD ( 2) C 10- O 13 90.0 123.4 2.0 125.3 88.0 0.6 304.3 89.4 39. BD ( 1) O 11- H 12 90.0 75.7 90.0 70.8 4.9 -- -- -- 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 12. LP ( 1) O 11 61. BD*( 1) C 10- O 13 6.45 1.14 0.077 12. LP ( 1) O 11 145. RY ( 1) C 10 1.96 1.32 0.045 12. LP ( 1) O 11 148. RY ( 4) C 10 1.05 2.59 0.047 13. LP ( 2) O 11 62. BD*( 2) C 10- O 13 47.03 0.34 0.113 13. LP ( 2) O 11 147. RY ( 3) C 10 1.54 2.45 0.055 13. LP ( 2) O 11 150. RY ( 6) C 10 0.58 2.14 0.031 13. LP ( 2) O 11 153. RY ( 9) C 10 0.56 1.03 0.021 14. LP ( 1) O 13 58. BD*( 1) C 9- C 10 2.16 0.99 0.041 14. LP ( 1) O 13 60. BD*( 1) C 10- O 11 0.93 0.90 0.026 14. LP ( 1) O 13 145. RY ( 1) C 10 11.21 1.34 0.109 15. LP ( 2) O 13 58. BD*( 1) C 9- C 10 18.76 0.70 0.102 15. LP ( 2) O 13 60. BD*( 1) C 10- O 11 35.13 0.60 0.130 15. LP ( 2) O 13 146. RY ( 2) C 10 2.76 1.70 0.061 15. LP ( 2) O 13 148. RY ( 4) C 10 1.55 2.31 0.053 16. BD ( 1) C 1- C 2 42. BD*( 1) C 1- C 6 1.60 1.17 0.039 16. BD ( 1) C 1- C 2 43. BD*( 1) C 1- H 19 1.03 1.06 0.030 16. BD ( 1) C 1- C 2 44. BD*( 1) C 2- C 3 1.48 1.16 0.037 16. BD ( 1) C 1- C 2 45. BD*( 1) C 2- H 18 1.00 1.06 0.029 16. BD ( 1) C 1- C 2 48. BD*( 1) C 3- H 17 1.89 1.06 0.040 16. BD ( 1) C 1- C 2 54. BD*( 1) C 6- H 7 1.94 1.06 0.041 16. BD ( 1) C 1- C 2 84. RY ( 1) C 3 0.93 1.85 0.037 16. BD ( 1) C 1- C 2 85. RY ( 2) C 3 0.92 1.31 0.031 16. BD ( 1) C 1- C 2 114. RY ( 1) C 6 0.89 1.86 0.036 16. BD ( 1) C 1- C 2 115. RY ( 2) C 6 1.00 1.39 0.033 17. BD ( 2) C 1- C 2 47. BD*( 2) C 3- C 4 19.43 0.28 0.066 17. BD ( 2) C 1- C 2 52. BD*( 2) C 5- C 6 21.38 0.28 0.069 17. BD ( 2) C 1- C 2 87. RY ( 4) C 3 1.41 0.96 0.033 17. BD ( 2) C 1- C 2 117. RY ( 4) C 6 2.04 1.05 0.041 18. BD ( 1) C 1- C 6 40. BD*( 1) C 1- C 2 1.61 1.17 0.039 18. BD ( 1) C 1- C 6 43. BD*( 1) C 1- H 19 1.03 1.06 0.030 18. BD ( 1) C 1- C 6 45. BD*( 1) C 2- H 18 1.90 1.06 0.040 18. BD ( 1) C 1- C 6 51. BD*( 1) C 5- C 6 1.73 1.15 0.040 18. BD ( 1) C 1- C 6 53. BD*( 1) C 5- C 8 2.48 1.09 0.046 18. BD ( 1) C 1- C 6 54. BD*( 1) C 6- H 7 1.07 1.06 0.030 18. BD ( 1) C 1- C 6 74. RY ( 1) C 2 0.92 1.86 0.037 18. BD ( 1) C 1- C 6 75. RY ( 2) C 2 0.84 1.30 0.029 18. BD ( 1) C 1- C 6 105. RY ( 2) C 5 2.33 1.90 0.059 19. BD ( 1) C 1- H 19 44. BD*( 1) C 2- C 3 3.06 1.06 0.051 19. BD ( 1) C 1- H 19 51. BD*( 1) C 5- C 6 3.28 1.05 0.052 19. BD ( 1) C 1- H 19 74. RY ( 1) C 2 0.92 1.76 0.036 19. BD ( 1) C 1- H 19 114. RY ( 1) C 6 0.86 1.76 0.035 20. BD ( 1) C 2- C 3 40. BD*( 1) C 1- C 2 1.49 1.17 0.037 20. BD ( 1) C 2- C 3 43. BD*( 1) C 1- H 19 1.95 1.06 0.041 20. BD ( 1) C 2- C 3 45. BD*( 1) C 2- H 18 0.97 1.06 0.029 20. BD ( 1) C 2- C 3 46. BD*( 1) C 3- C 4 1.58 1.18 0.039 20. BD ( 1) C 2- C 3 48. BD*( 1) C 3- H 17 0.99 1.06 0.029 20. BD ( 1) C 2- C 3 50. BD*( 1) C 4- H 16 1.93 1.06 0.040 20. BD ( 1) C 2- C 3 64. RY ( 1) C 1 0.92 1.85 0.037 20. BD ( 1) C 2- C 3 65. RY ( 2) C 1 0.92 1.30 0.031 20. BD ( 1) C 2- C 3 94. RY ( 1) C 4 1.03 1.87 0.039 20. BD ( 1) C 2- C 3 95. RY ( 2) C 4 0.85 1.41 0.031 21. BD ( 1) C 2- H 18 42. BD*( 1) C 1- C 6 3.08 1.07 0.051 21. BD ( 1) C 2- H 18 46. BD*( 1) C 3- C 4 3.06 1.08 0.051 21. BD ( 1) C 2- H 18 64. RY ( 1) C 1 0.92 1.75 0.036 21. BD ( 1) C 2- H 18 84. RY ( 1) C 3 0.91 1.75 0.036 22. BD ( 1) C 3- C 4 44. BD*( 1) C 2- C 3 1.60 1.16 0.038 22. BD ( 1) C 3- C 4 45. BD*( 1) C 2- H 18 1.83 1.07 0.039 22. BD ( 1) C 3- C 4 48. BD*( 1) C 3- H 17 1.03 1.07 0.030 22. BD ( 1) C 3- C 4 49. BD*( 1) C 4- C 5 1.85 1.16 0.041 22. BD ( 1) C 3- C 4 50. BD*( 1) C 4- H 16 1.13 1.06 0.031 22. BD ( 1) C 3- C 4 53. BD*( 1) C 5- C 8 2.72 1.09 0.049 22. BD ( 1) C 3- C 4 74. RY ( 1) C 2 0.91 1.86 0.037 22. BD ( 1) C 3- C 4 75. RY ( 2) C 2 0.84 1.30 0.030 22. BD ( 1) C 3- C 4 104. RY ( 1) C 5 2.28 1.83 0.058 23. BD ( 2) C 3- C 4 41. BD*( 2) C 1- C 2 20.26 0.28 0.068 23. BD ( 2) C 3- C 4 52. BD*( 2) C 5- C 6 19.44 0.28 0.066 23. BD ( 2) C 3- C 4 77. RY ( 4) C 2 1.78 0.97 0.037 23. BD ( 2) C 3- C 4 108. RY ( 5) C 5 0.92 1.45 0.033 24. BD ( 1) C 3- H 17 40. BD*( 1) C 1- C 2 3.02 1.07 0.051 24. BD ( 1) C 3- H 17 46. BD*( 1) C 3- C 4 0.51 1.08 0.021 24. BD ( 1) C 3- H 17 49. BD*( 1) C 4- C 5 3.36 1.05 0.053 24. BD ( 1) C 3- H 17 74. RY ( 1) C 2 0.91 1.76 0.036 24. BD ( 1) C 3- H 17 94. RY ( 1) C 4 0.92 1.77 0.036 25. BD ( 1) C 4- C 5 46. BD*( 1) C 3- C 4 1.71 1.17 0.040 25. BD ( 1) C 4- C 5 48. BD*( 1) C 3- H 17 1.79 1.06 0.039 25. BD ( 1) C 4- C 5 50. BD*( 1) C 4- H 16 0.98 1.06 0.029 25. BD ( 1) C 4- C 5 51. BD*( 1) C 5- C 6 2.32 1.15 0.046 25. BD ( 1) C 4- C 5 53. BD*( 1) C 5- C 8 1.81 1.08 0.039 25. BD ( 1) C 4- C 5 54. BD*( 1) C 6- H 7 1.75 1.06 0.038 25. BD ( 1) C 4- C 5 57. BD*( 1) C 8- H 15 0.95 1.06 0.028 25. BD ( 1) C 4- C 5 84. RY ( 1) C 3 1.07 1.85 0.040 25. BD ( 1) C 4- C 5 85. RY ( 2) C 3 0.91 1.30 0.031 25. BD ( 1) C 4- C 5 114. RY ( 1) C 6 0.62 1.86 0.030 25. BD ( 1) C 4- C 5 125. RY ( 1) C 8 0.78 1.78 0.033 26. BD ( 1) C 4- H 16 44. BD*( 1) C 2- C 3 3.18 1.06 0.052 26. BD ( 1) C 4- H 16 49. BD*( 1) C 4- C 5 0.54 1.06 0.021 26. BD ( 1) C 4- H 16 51. BD*( 1) C 5- C 6 3.45 1.06 0.054 26. BD ( 1) C 4- H 16 84. RY ( 1) C 3 0.98 1.75 0.037 26. BD ( 1) C 4- H 16 104. RY ( 1) C 5 0.56 1.73 0.028 26. BD ( 1) C 4- H 16 105. RY ( 2) C 5 0.69 1.80 0.031 27. BD ( 1) C 5- C 6 42. BD*( 1) C 1- C 6 1.61 1.17 0.039 27. BD ( 1) C 5- C 6 43. BD*( 1) C 1- H 19 1.79 1.06 0.039 27. BD ( 1) C 5- C 6 49. BD*( 1) C 4- C 5 2.30 1.15 0.046 27. BD ( 1) C 5- C 6 50. BD*( 1) C 4- H 16 1.85 1.06 0.039 27. BD ( 1) C 5- C 6 53. BD*( 1) C 5- C 8 1.56 1.08 0.037 27. BD ( 1) C 5- C 6 54. BD*( 1) C 6- H 7 0.95 1.05 0.028 27. BD ( 1) C 5- C 6 55. BD*( 1) C 8- C 9 1.50 1.24 0.038 27. BD ( 1) C 5- C 6 64. RY ( 1) C 1 1.06 1.85 0.039 27. BD ( 1) C 5- C 6 65. RY ( 2) C 1 0.94 1.30 0.031 27. BD ( 1) C 5- C 6 94. RY ( 1) C 4 0.62 1.86 0.030 27. BD ( 1) C 5- C 6 125. RY ( 1) C 8 1.11 1.78 0.040 27. BD ( 1) C 5- C 6 126. RY ( 2) C 8 0.63 1.48 0.027 28. BD ( 2) C 5- C 6 41. BD*( 2) C 1- C 2 20.10 0.28 0.067 28. BD ( 2) C 5- C 6 47. BD*( 2) C 3- C 4 20.01 0.28 0.067 28. BD ( 2) C 5- C 6 56. BD*( 2) C 8- C 9 19.61 0.29 0.067 28. BD ( 2) C 5- C 6 67. RY ( 4) C 1 1.61 0.95 0.035 28. BD ( 2) C 5- C 6 96. RY ( 3) C 4 0.86 2.04 0.037 28. BD ( 2) C 5- C 6 97. RY ( 4) C 4 0.62 1.08 0.023 28. BD ( 2) C 5- C 6 127. RY ( 3) C 8 0.98 1.86 0.038 29. BD ( 1) C 5- C 8 42. BD*( 1) C 1- C 6 1.70 1.15 0.040 29. BD ( 1) C 5- C 8 46. BD*( 1) C 3- C 4 1.50 1.16 0.037 29. BD ( 1) C 5- C 8 49. BD*( 1) C 4- C 5 1.69 1.13 0.039 29. BD ( 1) C 5- C 8 51. BD*( 1) C 5- C 6 1.44 1.13 0.036 29. BD ( 1) C 5- C 8 55. BD*( 1) C 8- C 9 1.81 1.23 0.042 29. BD ( 1) C 5- C 8 58. BD*( 1) C 9- C 10 1.93 1.02 0.040 29. BD ( 1) C 5- C 8 94. RY ( 1) C 4 0.82 1.85 0.035 29. BD ( 1) C 5- C 8 114. RY ( 1) C 6 1.32 1.84 0.044 29. BD ( 1) C 5- C 8 135. RY ( 1) C 9 1.59 1.79 0.048 30. BD ( 1) C 6- H 7 40. BD*( 1) C 1- C 2 3.08 1.07 0.051 30. BD ( 1) C 6- H 7 42. BD*( 1) C 1- C 6 0.50 1.07 0.021 30. BD ( 1) C 6- H 7 49. BD*( 1) C 4- C 5 3.54 1.05 0.055 30. BD ( 1) C 6- H 7 64. RY ( 1) C 1 0.96 1.75 0.037 30. BD ( 1) C 6- H 7 105. RY ( 2) C 5 0.91 1.79 0.036 31. BD ( 1) C 8- C 9 51. BD*( 1) C 5- C 6 1.38 1.18 0.036 31. BD ( 1) C 8- C 9 53. BD*( 1) C 5- C 8 1.81 1.12 0.040 31. BD ( 1) C 8- C 9 57. BD*( 1) C 8- H 15 1.42 1.09 0.035 31. BD ( 1) C 8- C 9 58. BD*( 1) C 9- C 10 1.26 1.07 0.033 31. BD ( 1) C 8- C 9 59. BD*( 1) C 9- H 14 1.74 1.09 0.039 31. BD ( 1) C 8- C 9 60. BD*( 1) C 10- O 11 1.59 0.97 0.035 31. BD ( 1) C 8- C 9 104. RY ( 1) C 5 1.61 1.86 0.049 31. BD ( 1) C 8- C 9 105. RY ( 2) C 5 0.94 1.92 0.038 31. BD ( 1) C 8- C 9 145. RY ( 1) C 10 2.17 1.41 0.049 32. BD ( 2) C 8- C 9 52. BD*( 2) C 5- C 6 12.59 0.30 0.055 32. BD ( 2) C 8- C 9 62. BD*( 2) C 10- O 13 23.42 0.29 0.073 32. BD ( 2) C 8- C 9 107. RY ( 4) C 5 0.56 1.78 0.028 32. BD ( 2) C 8- C 9 150. RY ( 6) C 10 0.87 2.09 0.038 33. BD ( 1) C 8- H 15 49. BD*( 1) C 4- C 5 3.83 1.05 0.057 33. BD ( 1) C 8- H 15 55. BD*( 1) C 8- C 9 0.77 1.14 0.026 33. BD ( 1) C 8- H 15 58. BD*( 1) C 9- C 10 0.72 0.93 0.023 33. BD ( 1) C 8- H 15 59. BD*( 1) C 9- H 14 4.58 0.96 0.059 33. BD ( 1) C 8- H 15 104. RY ( 1) C 5 1.09 1.72 0.039 33. BD ( 1) C 8- H 15 136. RY ( 2) C 9 0.89 1.38 0.031 34. BD ( 1) C 9- C 10 53. BD*( 1) C 5- C 8 3.57 1.09 0.056 34. BD ( 1) C 9- C 10 55. BD*( 1) C 8- C 9 1.20 1.25 0.035 34. BD ( 1) C 9- C 10 63. BD*( 1) O 11- H 12 2.54 0.99 0.045 34. BD ( 1) C 9- C 10 125. RY ( 1) C 8 2.28 1.79 0.057 34. BD ( 1) C 9- C 10 166. RY ( 1) O 13 1.06 1.83 0.039 35. BD ( 1) C 9- H 14 55. BD*( 1) C 8- C 9 1.03 1.15 0.031 35. BD ( 1) C 9- H 14 57. BD*( 1) C 8- H 15 3.47 0.97 0.052 35. BD ( 1) C 9- H 14 60. BD*( 1) C 10- O 11 0.85 0.85 0.024 35. BD ( 1) C 9- H 14 61. BD*( 1) C 10- O 13 3.51 1.10 0.056 35. BD ( 1) C 9- H 14 125. RY ( 1) C 8 0.58 1.69 0.028 35. BD ( 1) C 9- H 14 126. RY ( 2) C 8 0.58 1.39 0.025 36. BD ( 1) C 10- O 11 55. BD*( 1) C 8- C 9 1.26 1.47 0.038 36. BD ( 1) C 10- O 11 135. RY ( 1) C 9 0.59 2.03 0.031 37. BD ( 1) C 10- O 13 58. BD*( 1) C 9- C 10 0.93 1.35 0.032 38. BD ( 2) C 10- O 13 56. BD*( 2) C 8- C 9 3.72 0.41 0.035 38. BD ( 2) C 10- O 13 62. BD*( 2) C 10- O 13 1.16 0.39 0.019 38. BD ( 2) C 10- O 13 137. RY ( 3) C 9 0.65 1.03 0.023 39. BD ( 1) O 11- H 12 58. BD*( 1) C 9- C 10 4.34 1.14 0.063 39. BD ( 1) O 11- H 12 61. BD*( 1) C 10- O 13 1.44 1.30 0.039 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C9H8O2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.20101 2. CR ( 1) C 2 2.00000 -10.20334 3. CR ( 1) C 3 2.00000 -10.20172 4. CR ( 1) C 4 2.00000 -10.20299 5. CR ( 1) C 5 2.00000 -10.21090 6. CR ( 1) C 6 2.00000 -10.20278 7. CR ( 1) C 8 2.00000 -10.21357 8. CR ( 1) C 9 2.00000 -10.20029 9. CR ( 1) C 10 2.00000 -10.31456 10. CR ( 1) O 11 2.00000 -19.18939 11. CR ( 1) O 13 2.00000 -19.12916 12. LP ( 1) O 11 1.97841 -0.53354 61(v),145(v),148(v) 13. LP ( 2) O 11 1.82199 -0.32451 62(v),147(v),150(v),153(v) 14. LP ( 1) O 13 1.97678 -0.54448 145(v),58(v),60(v) 15. LP ( 2) O 13 1.84068 -0.25051 60(v),58(v),146(v),148(v) 16. BD ( 1) C 1- C 2 1.98158 -0.59206 54(v),48(v),42(g),44(g) 43(g),115(v),45(g),84(v) 85(v),114(v) 17. BD ( 2) C 1- C 2 1.65221 -0.25178 52(v),47(v),117(v),87(v) 18. BD ( 1) C 1- C 6 1.98130 -0.59268 53(v),105(v),45(v),51(g) 40(g),54(g),43(g),74(v) 75(v) 19. BD ( 1) C 1- H 19 1.98324 -0.49210 51(v),44(v),74(v),114(v) 20. BD ( 1) C 2- C 3 1.98158 -0.59086 43(v),50(v),46(g),40(g) 94(v),48(g),45(g),64(v) 65(v),95(v) 21. BD ( 1) C 2- H 18 1.98377 -0.49380 42(v),46(v),64(v),84(v) 22. BD ( 1) C 3- C 4 1.98103 -0.59383 53(v),104(v),49(g),45(v) 44(g),50(g),48(g),74(v) 75(v) 23. BD ( 2) C 3- C 4 1.67655 -0.25379 41(v),52(v),77(v),108(v) 24. BD ( 1) C 3- H 17 1.98332 -0.49229 49(v),40(v),94(v),74(v) 46(g) 25. BD ( 1) C 4- C 5 1.97558 -0.58747 51(g),53(g),48(v),54(v) 46(g),84(v),50(g),57(v) 85(v),125(v),114(v) 26. BD ( 1) C 4- H 16 1.98229 -0.49348 51(v),44(v),84(v),105(v) 104(v),49(g) 27. BD ( 1) C 5- C 6 1.97621 -0.58683 49(g),50(v),43(v),42(g) 53(g),55(v),125(v),64(v) 54(g),65(v),126(v),94(v) 28. BD ( 2) C 5- C 6 1.62079 -0.24812 41(v),47(v),56(v),67(v) 127(v),96(v),97(v) 29. BD ( 1) C 5- C 8 1.97757 -0.57268 58(v),55(g),42(v),49(g) 135(v),46(v),51(g),114(v) 94(v) 30. BD ( 1) C 6- H 7 1.98282 -0.49186 49(v),40(v),64(v),105(v) 42(g) 31. BD ( 1) C 8- C 9 1.98196 -0.62207 145(v),53(g),59(g),104(v) 60(v),57(g),51(v),58(g) 105(v) 32. BD ( 2) C 8- C 9 1.85305 -0.27291 62(v),52(v),150(v),107(v) 33. BD ( 1) C 8- H 15 1.97705 -0.48486 59(v),49(v),104(v),136(v) 55(g),58(v) 34. BD ( 1) C 9- C 10 1.97820 -0.59403 53(v),63(v),125(v),55(g) 166(v) 35. BD ( 1) C 9- H 14 1.97993 -0.49697 61(v),57(v),55(g),60(v) 126(v),125(v) 36. BD ( 1) C 10- O 11 1.99593 -0.81422 55(v),135(v) 37. BD ( 1) C 10- O 13 1.99737 -0.90534 58(g) 38. BD ( 2) C 10- O 13 1.98578 -0.37011 56(v),62(g),137(v) 39. BD ( 1) O 11- H 12 1.98787 -0.69281 58(v),61(v) ------ non-Lewis ---------------------------------- 40. BD*( 1) C 1- C 2 0.01448 0.57531 41. BD*( 2) C 1- C 2 0.32287 0.02923 42. BD*( 1) C 1- C 6 0.01293 0.58074 43. BD*( 1) C 1- H 19 0.01201 0.47219 44. BD*( 1) C 2- C 3 0.01468 0.56991 45. BD*( 1) C 2- H 18 0.01187 0.47179 46. BD*( 1) C 3- C 4 0.01289 0.58526 47. BD*( 2) C 3- C 4 0.29619 0.03111 48. BD*( 1) C 3- H 17 0.01198 0.47161 49. BD*( 1) C 4- C 5 0.02341 0.56161 50. BD*( 1) C 4- H 16 0.01290 0.47021 51. BD*( 1) C 5- C 6 0.01976 0.56158 52. BD*( 2) C 5- C 6 0.37428 0.02914 53. BD*( 1) C 5- C 8 0.02170 0.49488 54. BD*( 1) C 6- H 7 0.01241 0.46797 55. BD*( 1) C 8- C 9 0.01075 0.65371 56. BD*( 2) C 8- C 9 0.10424 0.04035 57. BD*( 1) C 8- H 15 0.01734 0.46841 58. BD*( 1) C 9- C 10 0.06012 0.44652 59. BD*( 1) C 9- H 14 0.01627 0.47203 60. BD*( 1) C 10- O 11 0.10221 0.35267 61. BD*( 1) C 10- O 13 0.02094 0.60794 62. BD*( 2) C 10- O 13 0.27734 0.01511 63. BD*( 1) O 11- H 12 0.01410 0.39833 64. RY ( 1) C 1 0.00469 1.25908 65. RY ( 2) C 1 0.00242 0.70864 66. RY ( 3) C 1 0.00061 1.93730 67. RY ( 4) C 1 0.00039 0.70525 68. RY ( 5) C 1 0.00014 1.10158 69. RY ( 6) C 1 0.00011 2.26672 70. RY ( 7) C 1 0.00005 4.19764 71. RY ( 8) C 1 0.00000 2.14780 72. RY ( 9) C 1 0.00000 1.69881 73. RY (10) C 1 0.00000 2.33075 74. RY ( 1) C 2 0.00457 1.26337 75. RY ( 2) C 2 0.00217 0.70501 76. RY ( 3) C 2 0.00063 1.91178 77. RY ( 4) C 2 0.00047 0.71736 78. RY ( 5) C 2 0.00012 2.29999 79. RY ( 6) C 2 0.00011 1.03662 80. RY ( 7) C 2 0.00004 4.20460 81. RY ( 8) C 2 0.00000 2.13585 82. RY ( 9) C 2 0.00000 1.70645 83. RY (10) C 2 0.00000 2.33226 84. RY ( 1) C 3 0.00474 1.25805 85. RY ( 2) C 3 0.00242 0.71339 86. RY ( 3) C 3 0.00062 1.93822 87. RY ( 4) C 3 0.00036 0.71049 88. RY ( 5) C 3 0.00017 1.06754 89. RY ( 6) C 3 0.00012 2.28955 90. RY ( 7) C 3 0.00004 4.19840 91. RY ( 8) C 3 0.00000 2.16593 92. RY ( 9) C 3 0.00000 1.69195 93. RY (10) C 3 0.00000 2.31901 94. RY ( 1) C 4 0.00439 1.27583 95. RY ( 2) C 4 0.00213 0.81963 96. RY ( 3) C 4 0.00061 1.79127 97. RY ( 4) C 4 0.00039 0.83349 98. RY ( 5) C 4 0.00016 1.09389 99. RY ( 6) C 4 0.00008 2.47454 100. RY ( 7) C 4 0.00004 3.56226 101. RY ( 8) C 4 0.00002 2.66760 102. RY ( 9) C 4 0.00001 1.72243 103. RY (10) C 4 0.00000 2.32035 104. RY ( 1) C 5 0.00549 1.23339 105. RY ( 2) C 5 0.00465 1.30279 106. RY ( 3) C 5 0.00069 1.81588 107. RY ( 4) C 5 0.00059 1.50513 108. RY ( 5) C 5 0.00028 1.19448 109. RY ( 6) C 5 0.00018 2.04058 110. RY ( 7) C 5 0.00015 1.73976 111. RY ( 8) C 5 0.00007 3.52593 112. RY ( 9) C 5 0.00002 2.67975 113. RY (10) C 5 0.00000 2.35688 114. RY ( 1) C 6 0.00474 1.27216 115. RY ( 2) C 6 0.00203 0.80029 116. RY ( 3) C 6 0.00067 1.80286 117. RY ( 4) C 6 0.00046 0.79661 118. RY ( 5) C 6 0.00017 1.15909 119. RY ( 6) C 6 0.00008 2.38399 120. RY ( 7) C 6 0.00004 3.75168 121. RY ( 8) C 6 0.00001 1.74131 122. RY ( 9) C 6 0.00001 2.46362 123. RY (10) C 6 0.00000 2.32910 124. RY ( 1) H 7 0.00100 0.58648 125. RY ( 1) C 8 0.00604 1.19656 126. RY ( 2) C 8 0.00318 0.89687 127. RY ( 3) C 8 0.00081 1.61453 128. RY ( 4) C 8 0.00031 1.12497 129. RY ( 5) C 8 0.00014 0.93595 130. RY ( 6) C 8 0.00010 2.57257 131. RY ( 7) C 8 0.00007 2.92910 132. RY ( 8) C 8 0.00002 3.17243 133. RY ( 9) C 8 0.00001 1.77413 134. RY (10) C 8 0.00000 2.31812 135. RY ( 1) C 9 0.00396 1.21775 136. RY ( 2) C 9 0.00311 0.89794 137. RY ( 3) C 9 0.00084 0.65909 138. RY ( 4) C 9 0.00064 1.16419 139. RY ( 5) C 9 0.00018 1.87992 140. RY ( 6) C 9 0.00016 2.46678 141. RY ( 7) C 9 0.00007 3.08215 142. RY ( 8) C 9 0.00002 3.06105 143. RY ( 9) C 9 0.00002 1.79125 144. RY (10) C 9 0.00000 2.31801 145. RY ( 1) C 10 0.02132 0.79125 146. RY ( 2) C 10 0.00875 1.45162 147. RY ( 3) C 10 0.00341 2.12430 148. RY ( 4) C 10 0.00242 2.06111 149. RY ( 5) C 10 0.00121 2.28621 150. RY ( 6) C 10 0.00119 1.81374 151. RY ( 7) C 10 0.00043 2.54011 152. RY ( 8) C 10 0.00016 2.13200 153. RY ( 9) C 10 0.00003 0.70108 154. RY (10) C 10 0.00001 2.27720 155. RY ( 1) O 11 0.00105 1.44128 156. RY ( 2) O 11 0.00064 0.99067 157. RY ( 3) O 11 0.00052 1.80082 158. RY ( 4) O 11 0.00005 1.32420 159. RY ( 5) O 11 0.00003 1.72020 160. RY ( 6) O 11 0.00001 2.34555 161. RY ( 7) O 11 0.00001 1.85798 162. RY ( 8) O 11 0.00000 2.90133 163. RY ( 9) O 11 0.00000 2.98197 164. RY (10) O 11 0.00000 1.87096 165. RY ( 1) H 12 0.00347 0.64318 166. RY ( 1) O 13 0.00165 1.23376 167. RY ( 2) O 13 0.00056 1.02309 168. RY ( 3) O 13 0.00011 2.48758 169. RY ( 4) O 13 0.00008 1.52749 170. RY ( 5) O 13 0.00004 2.37916 171. RY ( 6) O 13 0.00004 1.82836 172. RY ( 7) O 13 0.00002 2.32195 173. RY ( 8) O 13 0.00000 2.85978 174. RY ( 9) O 13 0.00000 2.01306 175. RY (10) O 13 0.00000 1.97900 176. RY ( 1) H 14 0.00095 0.64654 177. RY ( 1) H 15 0.00214 0.64330 178. RY ( 1) H 16 0.00094 0.63003 179. RY ( 1) H 17 0.00081 0.56705 180. RY ( 1) H 18 0.00078 0.56633 181. RY ( 1) H 19 0.00080 0.56730 ------------------------------- Total Lewis 76.07480 ( 97.5318%) Valence non-Lewis 1.79767 ( 2.3047%) Rydberg non-Lewis 0.12753 ( 0.1635%) ------------------------------- Total unit 1 78.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 11 2 13 2 END BOND D 1 2 S 1 6 S 1 19 S 2 3 S 2 18 D 3 4 S 3 17 S 4 5 S 4 16 D 5 6 S 5 8 S 6 7 D 8 9 S 8 15 S 9 10 S 9 14 S 10 11 D 10 13 S 11 12 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Cs symmetry, 2 symmetry operator(s), 1 unique atom permutation(s) 2 initial TOPO matrices: NLS = 1; NBI = 1; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 2/2 0.08139840 2 2 0 148 0 2.000 1.308 2 58/168 0.07614610 59 210 0 140 0 0.183 0.073 3 91/470 0.07607861 36 1282 0 294 0 0.018 0.005 QPNRT(91/470): D(0)=0.10315998; D(w)=0.07607861; dbmax=0.018; dbrms=0.005 Timing(sec): search=16.01; Gram matrix=5.87; minimize=0.26; other=0.37 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 1 0 0 0 0 0 0 0 0 0 0 0 2. C 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 4. C 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 1 0 5. C 0 0 0 1 0 2 0 1 0 0 0 0 0 0 0 0 0 6. C 1 0 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 8. C 0 0 0 0 1 0 0 0 2 0 0 0 0 0 1 0 0 9. C 0 0 0 0 0 0 0 2 0 1 0 0 0 1 0 0 0 10. C 0 0 0 0 0 0 0 0 1 0 1 0 2 0 0 0 0 11. O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 13. O 0 0 0 0 0 0 0 0 0 2 0 0 2 0 0 0 0 14. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 15. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 16. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 ---- --- --- 1. C 0 1 2. C 1 0 3. C 0 0 4. C 0 0 5. C 0 0 6. C 0 0 7. H 0 0 8. C 0 0 9. C 0 0 10. C 0 0 11. O 0 0 12. H 0 0 13. O 0 0 14. H 0 0 15. H 0 0 16. H 0 0 17. H 0 0 18. H 0 0 19. H 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 6.86 2 6.80 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6) 3 6.24 C 10- O 11, ( C 10- O 13), ( O 11), O 13 4 6.17 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 10- O 11, ( C 10- O 13), ( O 11), O 13 5 5.38 ( C 10- O 11), C 10- O 13, O 11, ( O 13) 6 5.34 ( C 9- C 10), C 10- O 13, C 9, ( O 13) 7 5.32 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 10- O 11), C 10- O 13, O 11, ( O 13) 8 5.28 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 9- C 10), C 10- O 13, C 9, ( O 13) 9 2.17 ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 6 10 2.03 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 4 11 1.88 ( C 8- C 9), C 9- C 10, ( C 10- O 13), C 8, ( O 11), O 13 12 1.82 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 8- C 9), C 9- C 10, ( C 10- O 13), C 8, ( O 11), O 13 13 1.76 ( C 8- C 9), C 9- C 10, ( C 10- O 13), C 8 14 1.70 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 8- C 9), C 9- C 10, ( C 10- O 13), C 8 15 1.69 ( C 8- C 9), C 9- C 10, ( C 10- O 13), O 13 16 1.63 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 8- C 9), C 9- C 10, ( C 10- O 13), O 13 17 1.55 ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 10- O 11, ( C 10- O 13), C 6, ( O 11), O 13 18 1.40 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 10- O 11, ( C 10- O 13), C 4, ( O 11), O 13 19 1.33 ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9 20 1.20 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9 21 1.15 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 6 22 1.03 ( C 2- C 3), C 3- C 4, ( C 4- H 16), C 2 23 0.99 C 1- C 2, ( C 1- H 19), ( C 2- C 3), C 3 24 0.98 C 8- C 9, ( C 8- H 15), ( C 9- H 14), H 14 25 0.97 C 8- C 9, ( C 8- H 15), ( C 9- H 14), H 15 26 0.97 C 10- O 11, ( C 10- O 13), ( O 11), O 13 27 0.95 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 16), ( C 5- C 6), ( C 5- C 6), H 16 28 0.91 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 8- C 9, ( C 8- H 15), ( C 9- H 14), H 14 29 0.91 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 8- C 9, ( C 8- H 15), ( C 9- H 14), H 15 30 0.91 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 10- O 11, ( C 10- O 13), ( O 11), O 13 31 0.85 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 3- C 4), ( C 3- H 17), C 4- C 5, ( C 5- C 6), C 1 32 0.85 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 6- H 7), C 2 33 0.80 ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 34 0.77 ( C 1- C 6), C 5- C 6, ( C 5- C 8), C 1 35 0.77 C 1- C 2, ( C 1- C 6), ( C 2- H 18), H 18 36 0.76 ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 2- H 18), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), H 18 37 0.76 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- C 8), C 3 38 0.71 ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 10- O 11, ( C 10- O 13), C 9, ( O 11), O 13 39 0.70 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 3- C 4), ( C 3- H 17), C 4- C 5, ( C 5- C 6), H 17 40 0.70 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 41 0.68 C 1- C 2, ( C 1- H 19), ( C 2- C 3), H 19 42 0.67 C 1- C 2, ( C 1- C 6), ( C 2- H 18), C 6 43 0.67 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- C 8), C 8 44 0.65 ( C 1- C 2), C 1- C 6, C 1- C 6, ( C 1- H 19), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), H 19 45 0.64 ( C 1- C 6), C 5- C 6, ( C 5- C 8), C 8 46 0.64 ( C 4- C 5), ( C 5- C 8), C 4, C 5 47 0.64 ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 2- H 18), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 4 48 0.63 C 3- C 4, ( C 3- H 17), ( C 4- C 5), C 5 49 0.61 C 3- C 4, ( C 3- H 17), ( C 4- C 5), H 17 50 0.57 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 10- O 11, ( C 10- O 13), C 9, ( O 11), O 13 51 0.52 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 10- O 11, ( C 10- O 13), C 6, ( O 11), O 13 52 0.49 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 6- H 7), H 7 53 0.44 ( C 4- C 5), ( C 5- C 8), C 5, C 8 54 0.43 ( C 5- C 8), ( C 8- C 9), C 8, C 9 55 0.40 ( C 2- C 3), C 3- C 4, ( C 4- H 16), C 10- O 11, ( C 10- O 13), C 2, ( O 11), O 13 56 0.37 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 8), ( C 8- C 9), C 8, C 9 57 0.36 C 1- C 2, ( C 1- H 19), ( C 2- C 3), C 10- O 11, ( C 10- O 13), C 3, ( O 11), O 13 58 0.36 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), ( C 5- C 8), C 5, C 8 59 0.35 C 8- C 9, ( C 8- H 15), ( C 9- H 14), C 10- O 11, ( C 10- O 13), ( O 11), O 13, H 14 60 0.35 C 8- C 9, ( C 8- H 15), ( C 9- H 14), C 10- O 11, ( C 10- O 13), ( O 11), O 13, H 15 61 0.35 C 10- O 11, C 10- O 11, ( C 10- O 13), ( C 10- O 13), ( O 11), ( O 11), O 13, O 13 62 0.33 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 16), ( C 5- C 6), ( C 5- C 6), C 10- O 11, ( C 10- O 13), ( O 11), O 13, H 16 63 0.29 ( C 2- C 3), C 3- C 4, ( C 4- H 16), H 16 64 0.29 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 8- C 9, ( C 8- H 15), ( C 9- H 14), C 10- O 11, ( C 10- O 13), ( O 11), O 13, H 14 65 0.28 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 8- C 9, ( C 8- H 15), ( C 9- H 14), C 10- O 11, ( C 10- O 13), ( O 11), O 13, H 15 66 0.28 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 10- O 11, C 10- O 11, ( C 10- O 13), ( C 10- O 13), ( O 11), ( O 11), O 13, O 13 67 0.23 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 3- C 4), ( C 3- H 17), C 4- C 5, ( C 5- C 6), C 10- O 11, ( C 10- O 13), C 1, ( O 11), O 13 68 0.23 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 6- H 7), C 10- O 11, ( C 10- O 13), C 2, ( O 11), O 13 69 0.22 ( C 5- C 8), C 8- C 9, ( C 9- C 10), C 10 70 0.18 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 10- O 11, ( C 10- O 13), H 7, ( O 11), O 13 71 0.16 ( C 5- C 8), ( C 8- C 9), C 5, C 8 72 0.16 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 8), C 8- C 9, ( C 9- C 10), C 10 73 0.16 ( C 1- C 2), C 1- C 6, C 1- C 6, ( C 1- H 19), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 5 74 0.15 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9 75 0.14 ( C 1- C 6), C 5- C 6, ( C 5- C 8), C 10- O 11, ( C 10- O 13), C 1, ( O 11), O 13 76 0.14 C 1- C 2, ( C 1- C 6), ( C 2- H 18), C 10- O 11, ( C 10- O 13), ( O 11), O 13, H 18 77 0.14 ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 2- H 18), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 10- O 11, ( C 10- O 13), ( O 11), O 13, H 18 78 0.13 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- C 8), C 10- O 11, ( C 10- O 13), C 3, ( O 11), O 13 79 0.11 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 16), ( C 5- C 6), ( C 5- C 6), C 6 others 0.53 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0199 1.5116 0.0000 0.0000 0.0000 1.4830 0.0000 0.0000 0.0000 c --- 1.4742 0.0000 0.0000 0.0000 1.4534 0.0000 0.0000 0.0000 i --- 0.0374 0.0000 0.0000 0.0000 0.0297 0.0000 0.0000 0.0000 2. C t 1.5116 0.0251 1.4873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4742 --- 1.4525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0374 --- 0.0349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.4873 0.0224 1.5069 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4525 --- 1.4725 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0349 --- 0.0344 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.5069 0.0559 1.4275 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4725 --- 1.3787 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0344 --- 0.0488 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4275 0.0251 1.4406 0.0000 1.0676 0.0000 c 0.0000 0.0000 0.0000 1.3787 --- 1.3878 0.0000 1.0290 0.0000 i 0.0000 0.0000 0.0000 0.0488 --- 0.0528 0.0000 0.0386 0.0000 6. C t 1.4830 0.0000 0.0000 0.0000 1.4406 0.0622 0.9667 0.0000 0.0000 c 1.4534 0.0000 0.0000 0.0000 1.3878 --- 0.7323 0.0000 0.0000 i 0.0297 0.0000 0.0000 0.0000 0.0528 --- 0.2345 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9667 0.0147 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7323 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2345 --- 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 1.0676 0.0000 0.0000 0.1040 1.8111 c 0.0000 0.0000 0.0000 0.0000 1.0290 0.0000 0.0000 --- 1.7333 i 0.0000 0.0000 0.0000 0.0000 0.0386 0.0000 0.0000 --- 0.0778 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.8111 0.1537 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7333 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0778 --- 10. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9948 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9293 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0655 11. O 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 12. 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 13. O 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 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9495 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7182 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2313 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9488 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7059 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2430 0.0000 16. H t 0.0000 0.0000 0.0000 0.9689 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7371 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2318 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.9689 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2366 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.9681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7326 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2376 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 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 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9681 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7326 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2355 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9689 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7323 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2366 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9689 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7371 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2318 0.0000 0.0000 5. 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 6. 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 7. 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 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9488 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7059 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2430 0.0000 0.0000 0.0000 9. C t 0.9948 0.0000 0.0000 0.0000 0.9495 0.0000 0.0000 0.0000 0.0000 c 0.9293 0.0000 0.0000 0.0000 0.7182 0.0000 0.0000 0.0000 0.0000 i 0.0655 0.0000 0.0000 0.0000 0.2313 0.0000 0.0000 0.0000 0.0000 10. C t 0.0039 1.1352 0.0000 1.8662 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.6097 0.0000 1.1197 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.5255 0.0000 0.7465 0.0000 0.0000 0.0000 0.0000 0.0000 11. O t 1.1352 1.8278 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6097 --- 0.4437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.5255 --- 0.5563 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.4437 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.5563 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. O t 1.8662 0.0000 0.0000 2.0992 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.1197 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.7465 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 0.0253 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. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0252 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 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0157 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 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0139 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 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0181 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 --- 19. 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 ---- ------ 1. C t 0.9710 c 0.7334 i 0.2376 2. C t 0.0000 c 0.0000 i 0.0000 3. C t 0.0000 c 0.0000 i 0.0000 4. C t 0.0000 c 0.0000 i 0.0000 5. C t 0.0000 c 0.0000 i 0.0000 6. C t 0.0000 c 0.0000 i 0.0000 7. H t 0.0000 c 0.0000 i 0.0000 8. C t 0.0000 c 0.0000 i 0.0000 9. C t 0.0000 c 0.0000 i 0.0000 10. C t 0.0000 c 0.0000 i 0.0000 11. O t 0.0000 c 0.0000 i 0.0000 12. H t 0.0000 c 0.0000 i 0.0000 13. O t 0.0000 c 0.0000 i 0.0000 14. H t 0.0000 c 0.0000 i 0.0000 15. H t 0.0000 c 0.0000 i 0.0000 16. H t 0.0000 c 0.0000 i 0.0000 17. H t 0.0000 c 0.0000 i 0.0000 18. H t 0.0000 c 0.0000 i 0.0000 19. H t 0.0139 c --- i --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9657 3.6610 0.3047 7.9712 2. C 3.9671 3.6593 0.3078 7.9844 3. C 3.9632 3.6573 0.3059 7.9711 4. C 3.9033 3.5883 0.3150 7.9183 5. C 3.9357 3.7955 0.1402 7.9216 6. C 3.8903 3.5734 0.3169 7.9052 7. H 0.9667 0.7323 0.2345 1.9629 8. C 3.8276 3.4682 0.3594 7.8631 9. C 3.7554 3.3808 0.3746 7.8183 10. C 3.9961 2.6587 1.3374 8.0000 11. O 2.1352 1.0534 1.0818 7.9260 12. H 1.0000 0.4437 0.5563 2.0000 13. O 1.8662 1.1197 0.7465 7.9308 14. H 0.9495 0.7182 0.2313 1.9496 15. H 0.9488 0.7059 0.2430 1.9480 16. H 0.9689 0.7371 0.2318 1.9692 17. H 0.9689 0.7323 0.2366 1.9656 18. H 0.9681 0.7326 0.2355 1.9725 19. H 0.9710 0.7334 0.2376 1.9700 $NRTSTR STR ! Wgt=6.86%; rhoNL=1.92520; D(0)=0.10316 LONE 11 2 13 2 END BOND D 1 2 S 1 6 S 1 19 S 2 3 S 2 18 D 3 4 S 3 17 S 4 5 S 4 16 D 5 6 S 5 8 S 6 7 D 8 9 S 8 15 S 9 10 S 9 14 S 10 11 D 10 13 S 11 12 END END STR ! Wgt=6.80%; rhoNL=1.97274; D(0)=0.10443 LONE 11 2 13 2 END BOND S 1 2 D 1 6 S 1 19 D 2 3 S 2 18 S 3 4 S 3 17 D 4 5 S 4 16 S 5 6 S 5 8 S 6 7 D 8 9 S 8 15 S 9 10 S 9 14 S 10 11 D 10 13 S 11 12 END END STR ! Wgt=6.24%; rhoNL=2.26760; D(0)=0.11195 LONE 11 1 13 3 END BOND D 1 2 S 1 6 S 1 19 S 2 3 S 2 18 D 3 4 S 3 17 S 4 5 S 4 16 D 5 6 S 5 8 S 6 7 D 8 9 S 8 15 S 9 10 S 9 14 D 10 11 S 10 13 S 11 12 END END STR ! Wgt=6.17%; rhoNL=2.31514; D(0)=0.11312 LONE 11 1 13 3 END BOND S 1 2 D 1 6 S 1 19 D 2 3 S 2 18 S 3 4 S 3 17 D 4 5 S 4 16 S 5 6 S 5 8 S 6 7 D 8 9 S 8 15 S 9 10 S 9 14 D 10 11 S 10 13 S 11 12 END END STR ! Wgt=5.38%; rhoNL=2.90272; D(0)=0.12666 LONE 11 3 13 1 END BOND D 1 2 S 1 6 S 1 19 S 2 3 S 2 18 D 3 4 S 3 17 S 4 5 S 4 16 D 5 6 S 5 8 S 6 7 D 8 9 S 8 15 S 9 10 S 9 14 T 10 13 S 11 12 END END STR ! Wgt=5.34%; rhoNL=2.80841; D(0)=0.12459 LONE 9 1 11 2 13 1 END BOND D 1 2 S 1 6 S 1 19 S 2 3 S 2 18 D 3 4 S 3 17 S 4 5 S 4 16 D 5 6 S 5 8 S 6 7 D 8 9 S 8 15 S 9 14 S 10 11 T 10 13 S 11 12 END END STR ! Wgt=5.32%; rhoNL=2.95025; D(0)=0.12769 LONE 11 3 13 1 END BOND S 1 2 D 1 6 S 1 19 D 2 3 S 2 18 S 3 4 S 3 17 D 4 5 S 4 16 S 5 6 S 5 8 S 6 7 D 8 9 S 8 15 S 9 10 S 9 14 T 10 13 S 11 12 END END STR ! Wgt=5.28%; rhoNL=2.85595; D(0)=0.12564 LONE 9 1 11 2 13 1 END BOND S 1 2 D 1 6 S 1 19 D 2 3 S 2 18 S 3 4 S 3 17 D 4 5 S 4 16 S 5 6 S 5 8 S 6 7 D 8 9 S 8 15 S 9 14 S 10 11 T 10 13 S 11 12 END END STR ! Wgt=2.17%; rhoNL=3.08663; D(0)=0.13061 LONE 6 1 11 2 13 2 END BOND D 1 2 S 1 6 S 1 19 S 2 3 S 2 18 D 3 4 S 3 17 S 4 5 S 4 16 S 5 6 D 5 8 S 6 7 S 8 9 S 8 15 S 9 10 S 9 14 S 10 11 D 10 13 S 11 12 END END STR ! Wgt=2.03%; rhoNL=3.12181; D(0)=0.13135 LONE 4 1 11 2 13 2 END BOND S 1 2 D 1 6 S 1 19 D 2 3 S 2 18 S 3 4 S 3 17 S 4 5 S 4 16 S 5 6 D 5 8 S 6 7 S 8 9 S 8 15 S 9 10 S 9 14 S 10 11 D 10 13 S 11 12 END END STR ! Wgt=1.88%; rhoNL=3.92287; D(0)=0.14724 LONE 8 1 11 1 13 3 END BOND D 1 2 S 1 6 S 1 19 S 2 3 S 2 18 D 3 4 S 3 17 S 4 5 S 4 16 D 5 6 S 5 8 S 6 7 S 8 9 S 8 15 D 9 10 S 9 14 S 10 11 S 10 13 S 11 12 END END STR ! Wgt=1.82%; rhoNL=3.97041; D(0)=0.14813 LONE 8 1 11 1 13 3 END BOND S 1 2 D 1 6 S 1 19 D 2 3 S 2 18 S 3 4 S 3 17 D 4 5 S 4 16 S 5 6 S 5 8 S 6 7 S 8 9 S 8 15 D 9 10 S 9 14 S 10 11 S 10 13 S 11 12 END END STR ! Wgt=1.76%; rhoNL=3.57488; D(0)=0.14056 LONE 8 1 11 2 13 2 END BOND D 1 2 S 1 6 S 1 19 S 2 3 S 2 18 D 3 4 S 3 17 S 4 5 S 4 16 D 5 6 S 5 8 S 6 7 S 8 9 S 8 15 D 9 10 S 9 14 S 10 11 S 10 13 S 11 12 END END STR ! Wgt=1.70%; rhoNL=3.62242; D(0)=0.14149 LONE 8 1 11 2 13 2 END BOND S 1 2 D 1 6 S 1 19 D 2 3 S 2 18 S 3 4 S 3 17 D 4 5 S 4 16 S 5 6 S 5 8 S 6 7 S 8 9 S 8 15 D 9 10 S 9 14 S 10 11 S 10 13 S 11 12 END END STR ! Wgt=1.69%; rhoNL=3.00189; D(0)=0.12880 LONE 11 2 13 3 END BOND D 1 2 S 1 6 S 1 19 S 2 3 S 2 18 D 3 4 S 3 17 S 4 5 S 4 16 D 5 6 S 5 8 S 6 7 S 8 9 S 8 15 D 9 10 S 9 14 S 10 11 S 10 13 S 11 12 END END STR ! Wgt=1.63%; rhoNL=3.04943; D(0)=0.12982 LONE 11 2 13 3 END BOND S 1 2 D 1 6 S 1 19 D 2 3 S 2 18 S 3 4 S 3 17 D 4 5 S 4 16 S 5 6 S 5 8 S 6 7 S 8 9 S 8 15 D 9 10 S 9 14 S 10 11 S 10 13 S 11 12 END END STR ! Wgt=1.55%; rhoNL=3.42904; D(0)=0.13766 LONE 6 1 11 1 13 3 END BOND D 1 2 S 1 6 S 1 19 S 2 3 S 2 18 D 3 4 S 3 17 S 4 5 S 4 16 S 5 6 D 5 8 S 6 7 S 8 9 S 8 15 S 9 10 S 9 14 D 10 11 S 10 13 S 11 12 END END STR ! Wgt=1.40%; rhoNL=3.46421; D(0)=0.13836 LONE 4 1 11 1 13 3 END BOND S 1 2 D 1 6 S 1 19 D 2 3 S 2 18 S 3 4 S 3 17 S 4 5 S 4 16 S 5 6 D 5 8 S 6 7 S 8 9 S 8 15 S 9 10 S 9 14 D 10 11 S 10 13 S 11 12 END END STR ! Wgt=1.33%; rhoNL=3.00837; D(0)=0.12894 LONE 9 1 11 2 13 2 END BOND D 1 2 S 1 6 S 1 19 S 2 3 S 2 18 D 3 4 S 3 17 S 4 5 S 4 16 S 5 6 D 5 8 S 6 7 S 8 9 S 8 15 S 9 10 S 9 14 S 10 11 D 10 13 S 11 12 END END STR ! Wgt=1.20%; rhoNL=3.04410; D(0)=0.12971 LONE 9 1 11 2 13 2 END BOND S 1 2 D 1 6 S 1 19 D 2 3 S 2 18 S 3 4 S 3 17 S 4 5 S 4 16 S 5 6 D 5 8 S 6 7 S 8 9 S 8 15 S 9 10 S 9 14 S 10 11 D 10 13 S 11 12 END END STR ! Wgt=1.15%; rhoNL=3.90483; D(0)=0.14690 LONE 6 1 11 2 13 2 END BOND S 1 2 D 1 6 S 1 19 D 2 3 S 2 18 S 3 4 S 3 17 D 4 5 S 4 16 D 5 8 S 6 7 S 8 9 S 8 15 S 9 10 S 9 14 S 10 11 D 10 13 S 11 12 END END STR ! Wgt=1.03%; rhoNL=3.64226; D(0)=0.14188 LONE 2 1 11 2 13 2 END BOND D 1 2 S 1 6 S 1 19 S 2 18 T 3 4 S 3 17 S 4 5 D 5 6 S 5 8 S 6 7 D 8 9 S 8 15 S 9 10 S 9 14 S 10 11 D 10 13 S 11 12 END END $END NBO analysis completed in 23.70 CPU seconds (28 wall seconds) Maximum scratch memory used by NBO was 54077457 words (412.58 MB) Maximum scratch memory used by G16NBO was 58811 words (0.45 MB) Opening RunExU unformatted file "/scratch/webmo-13362/485060/Gau-3668.EUF" Read unf file /scratch/webmo-13362/485060/Gau-3668.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C9H8O2 trans cinnamic acid NAtoms= 19 NBasis= 181 NBsUse= 181 ICharg= 0 Multip= 1 NE= 78 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= 19 LenBuf= 4000 NRI=1 N= 19 Recovered energy= -498.224506067 dipole= -0.137286344463 -0.921233922285 0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C9H8O2\BESSELMAN\23-May-2020\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ C9H8O2 trans cinnamic acid\\0,1\C\C,1,1.395407812\C,2,1.399102459,1,11 9.7234578\C,3,1.390545022,2,120.3178229,1,0.,0\C,4,1.408588113,3,120.7 095464,2,0.,0\C,1,1.393420089,2,119.9401189,3,0.,0\H,6,1.087293554,1,1 19.8717508,2,180.,0\C,5,1.462487285,6,118.5446786,1,180.,0\C,8,1.34610 9897,5,127.8528708,6,180.,0\C,9,1.473254354,8,119.9973219,5,180.,0\O,1 0,1.361357434,9,111.3740522,8,180.,0\H,11,0.975157087,10,105.6442104,9 ,180.,0\O,10,1.216838904,9,126.504081,8,0.,0\H,9,1.085143223,8,123.263 5447,5,0.,0\H,8,1.089375551,5,115.9123684,6,0.,0\H,4,1.085970343,5,119 .8800526,6,180.,0\H,3,1.086609742,4,119.6907947,5,180.,0\H,2,1.0865504 22,1,120.1963154,6,180.,0\H,1,1.086479754,2,120.2119074,3,180.,0\\Vers ion=ES64L-G16RevC.01\State=1-A'\HF=-498.2245061\RMSD=5.001e-09\Dipole= -0.574611,0.,0.7330359\Quadrupole=6.5449905,-4.2050899,-2.3399007,0.,0 .7659693,0.\PG=CS [SG(C9H8O2)]\\@ The archive entry for this job was punched. GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 0 hours 7 minutes 32.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 40.5 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat May 23 11:56:37 2020.