Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/515573/Gau-19794.inp" -scrdir="/scratch/webmo-13362/515573/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19795. 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 12-Sep-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Wat er) 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=1,70=2201,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; -------------------------------------------------------------- C14H12Br(+1) trans-stilbene bromonium cation (H2O solvent, C1) -------------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 2 A6 1 D5 0 H 8 B8 3 A7 2 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 7 A9 8 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 3 A11 2 D10 0 Br 1 B13 2 A12 3 D11 0 H 2 B14 1 A13 14 D12 0 C 1 B15 2 A14 3 D13 0 C 16 B16 1 A15 2 D14 0 C 17 B17 16 A16 1 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 H 21 B21 20 A20 19 D19 0 H 20 B22 19 A21 18 D20 0 H 19 B23 18 A22 17 D21 0 H 18 B24 17 A23 16 D22 0 H 17 B25 16 A24 1 D23 0 H 1 B26 2 A25 3 D24 0 Variables: B1 1.4759 B2 1.49797 B3 1.40416 B4 1.39181 B5 1.3992 B6 1.39598 B7 1.40209 B8 1.08635 B9 1.08571 B10 1.08601 B11 1.08571 B12 1.0862 B13 2.65169 B14 1.0857 B15 1.39452 B16 1.43283 B17 1.38038 B18 1.40368 B19 1.40795 B20 1.3785 B21 1.08348 B22 1.08415 B23 1.08579 B24 1.08411 B25 1.08523 B26 1.08752 A1 115.04639 A2 122.21553 A3 119.98029 A4 120.16737 A5 120.02875 A6 118.03016 A7 119.95553 A8 119.67912 A9 120.03623 A10 120.16288 A11 120.21729 A12 49.81471 A13 114.46488 A14 127.88748 A15 117.33375 A16 120.32074 A17 119.3106 A18 121.53443 A19 119.87187 A20 119.79832 A21 119.85541 A22 119.29963 A23 120.50702 A24 118.97308 A25 115.02235 D1 56.06142 D2 -177.17132 D3 0.04937 D4 -0.30675 D5 -121.46936 D6 -2.59466 D7 179.95311 D8 179.81104 D9 179.28663 D10 4.81862 D11 -118.92679 D12 108.94911 D13 135.99643 D14 -178.60701 D15 178.53229 D16 0.28812 D17 -0.03857 D18 -0.15003 D19 179.85013 D20 179.92564 D21 179.94624 D22 -179.74935 D23 -1.18115 D24 -42.29001 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 1.475901 3 6 0 1.357109 0.000000 2.110069 4 6 0 2.316077 0.985601 1.826086 5 6 0 3.583173 0.907998 2.396680 6 6 0 3.905196 -0.150938 3.252672 7 6 0 2.952928 -1.129897 3.541781 8 6 0 1.680519 -1.055597 2.974353 9 1 0 0.940677 -1.818618 3.199264 10 1 0 3.196173 -1.949686 4.210774 11 1 0 4.894654 -0.207103 3.696778 12 1 0 4.318371 1.676815 2.179476 13 1 0 2.062685 1.826993 1.187592 14 35 0 -0.979858 1.773050 1.711035 15 1 0 -0.662836 -0.732955 1.925527 16 6 0 -0.791644 -0.764577 -0.856393 17 6 0 -0.581547 -0.604682 -2.264686 18 6 0 -1.309971 -1.353055 -3.167336 19 6 0 -2.262551 -2.267531 -2.691281 20 6 0 -2.492691 -2.440646 -1.313102 21 6 0 -1.770872 -1.703805 -0.398603 22 1 0 -1.950660 -1.836218 0.661619 23 1 0 -3.236105 -3.153896 -0.975475 24 1 0 -2.836044 -2.855468 -3.401479 25 1 0 -1.150600 -1.237431 -4.233420 26 1 0 0.160669 0.108845 -2.607787 27 1 0 0.728984 0.663092 -0.459990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475901 0.000000 3 C 2.508812 1.497970 0.000000 4 C 3.109697 2.541309 1.404164 0.000000 5 C 4.405413 3.809387 2.421151 1.391809 0.000000 6 C 5.084606 4.293047 2.796618 2.419125 1.399202 7 C 4.747701 3.776812 2.423449 2.797233 2.421050 8 C 3.575640 2.486722 1.402093 2.426714 2.794549 9 H 3.798359 2.676233 2.160354 3.411889 3.880897 10 H 5.634485 4.636413 3.405348 3.882938 3.406914 11 H 6.137320 5.378924 3.882623 3.401630 2.157240 12 H 5.119585 4.685622 3.403762 2.147519 1.085712 13 H 3.000491 2.770504 2.164880 1.086197 2.149030 14 Br 2.651692 2.039391 2.960465 3.390650 4.694644 15 H 2.164308 1.085697 2.156724 3.440530 4.576386 16 C 1.394521 2.578929 3.741874 4.462819 5.702545 17 C 2.415086 3.833514 4.823123 5.259244 6.431285 18 C 3.684942 5.010631 6.065894 6.599379 7.746838 19 C 4.183758 5.256067 6.426243 7.207864 8.375191 20 C 3.727533 4.466408 5.700510 6.687146 7.867149 21 C 2.489543 3.090745 4.356679 5.374505 6.580344 22 H 2.759440 2.799969 4.051054 5.246303 6.415954 23 H 4.622876 5.140883 6.369086 7.470670 8.623976 24 H 5.269431 6.323423 7.490887 8.284057 9.433381 25 H 4.558175 5.954113 6.932510 7.326482 8.424352 26 H 2.614998 4.088297 4.868417 5.007367 6.115299 27 H 1.087520 2.172276 2.727534 2.801611 4.045608 6 7 8 9 10 6 C 0.000000 7 C 1.395980 0.000000 8 C 2.417655 1.395177 0.000000 9 H 3.401820 2.154253 1.086348 0.000000 10 H 2.157815 1.085714 2.150660 2.475398 0.000000 11 H 1.086007 2.155429 3.401838 4.298655 2.487092 12 H 2.159431 3.405575 3.880228 4.966571 4.305462 13 H 3.401707 3.883031 3.412900 4.312331 4.968674 14 Br 5.471941 5.219726 4.083482 4.336284 6.127536 15 H 4.792387 3.980401 2.587556 2.317827 4.647014 16 C 6.270668 5.787850 4.568468 4.534346 6.556169 17 C 7.125868 6.817875 5.724316 5.800479 7.616547 18 C 8.358203 7.952003 6.837532 6.768734 8.665899 19 C 8.823358 8.206491 7.008280 6.720172 8.805513 20 C 8.186698 7.412335 6.141361 5.704067 7.944648 21 C 6.925385 6.178210 4.869200 4.506698 6.780734 22 H 6.621539 5.730567 4.375336 3.847048 6.252941 23 H 8.825710 7.925042 6.646592 6.054496 8.349940 24 H 9.850712 9.203187 8.018111 7.675186 9.754716 25 H 9.098523 8.792284 7.745985 7.743126 9.523978 26 H 6.959451 6.866468 5.901369 6.168093 7.742391 27 H 4.953265 4.916799 3.956517 4.426493 5.893189 11 12 13 14 15 11 H 0.000000 12 H 2.486655 0.000000 13 H 4.295766 2.468705 0.000000 14 Br 6.509537 5.319768 3.087713 0.000000 15 H 5.856582 5.539305 3.811344 2.535069 0.000000 16 C 7.305897 6.425664 4.363635 3.614784 2.785080 17 C 8.104684 6.997500 4.982291 4.649582 4.192964 18 C 9.323445 8.333471 6.360260 5.803448 5.171127 19 C 9.812148 9.087941 7.107633 6.111627 5.121418 20 C 9.201113 8.691499 6.724408 5.402712 4.093078 21 C 7.965017 7.426571 5.447817 4.143042 2.751703 22 H 7.663193 7.344796 5.459185 3.882080 2.114980 23 H 9.829688 9.505766 7.587179 6.048370 4.571485 24 H 10.824176 10.142697 8.184287 7.141877 6.132282 25 H 10.024705 8.917831 7.007372 6.665485 6.198793 26 H 7.890373 6.531685 4.579804 4.766824 4.683772 27 H 5.948846 4.569257 2.418254 2.977499 3.094641 16 17 18 19 20 16 C 0.000000 17 C 1.432828 0.000000 18 C 2.440374 1.380377 0.000000 19 C 2.790923 2.402670 1.403675 0.000000 20 C 2.431327 2.815803 2.453542 1.407946 0.000000 21 C 1.431995 2.470796 2.828664 2.411619 1.378501 22 H 2.189998 3.457515 3.912138 3.394885 2.135100 23 H 3.420294 3.899645 3.428888 2.162739 1.084150 24 H 3.876707 3.382469 2.154291 1.085793 2.156684 25 H 3.428812 2.144786 1.084114 2.162345 3.431791 26 H 2.176499 1.085230 2.147796 3.395015 3.900825 27 H 2.123131 2.565476 3.943590 4.745155 4.554139 21 22 23 24 25 21 C 0.000000 22 H 1.083479 0.000000 23 H 2.140666 2.463477 0.000000 24 H 3.387947 4.281535 2.476813 0.000000 25 H 3.912553 4.996003 4.316987 2.480099 0.000000 26 H 3.449210 4.350862 4.984776 4.289218 2.484868 27 H 3.443146 3.832108 5.527844 5.808791 4.624240 26 27 26 H 0.000000 27 H 2.289804 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632171 -0.099583 0.511674 2 6 0 -0.430362 0.229295 -0.458453 3 6 0 -1.751018 -0.428658 -0.199843 4 6 0 -2.429409 -0.291063 1.021848 5 6 0 -3.625548 -0.970455 1.233532 6 6 0 -4.154341 -1.791995 0.231925 7 6 0 -3.485741 -1.927234 -0.986042 8 6 0 -2.287586 -1.246574 -1.204320 9 1 0 -1.767671 -1.353476 -2.152166 10 1 0 -3.895806 -2.558268 -1.768613 11 1 0 -5.088561 -2.319404 0.400697 12 1 0 -4.149655 -0.854598 2.177280 13 1 0 -2.040807 0.369525 1.791546 14 35 0 -0.465483 2.236159 -0.097370 15 1 0 -0.129560 0.150470 -1.498666 16 6 0 1.963954 -0.418135 0.247918 17 6 0 2.799875 -0.731470 1.368656 18 6 0 4.120229 -1.084975 1.175941 19 6 0 4.636630 -1.128280 -0.128574 20 6 0 3.838802 -0.820120 -1.246974 21 6 0 2.517308 -0.469044 -1.071861 22 1 0 1.905081 -0.229771 -1.933170 23 1 0 4.266097 -0.861139 -2.242523 24 1 0 5.675471 -1.405513 -0.279891 25 1 0 4.754314 -1.326572 2.021441 26 1 0 2.377207 -0.690752 2.367364 27 1 0 0.316010 -0.116298 1.552089 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6690422 0.2676153 0.2211192 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 19 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 20 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 21 0 S 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 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 26 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 27 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 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1185.8040053043 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.77D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. 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. Inv3: Mode=1 IEnd= 15039363. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 353. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 2230 2108. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 353. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 881 545. Error on total polarization charges = 0.00955 SCF Done: E(RB3LYP) = -3112.22059957 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0068 ********************************************************************** 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) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.93876 -61.90049 -56.42129 -56.41739 -56.41699 Alpha occ. eigenvalues -- -10.30740 -10.29576 -10.26140 -10.25616 -10.25468 Alpha occ. eigenvalues -- -10.25384 -10.23560 -10.23446 -10.23092 -10.21369 Alpha occ. eigenvalues -- -10.21293 -10.20861 -10.20712 -10.20662 -8.61115 Alpha occ. eigenvalues -- -6.56502 -6.55278 -6.55124 -2.68058 -2.67757 Alpha occ. eigenvalues -- -2.67634 -2.66659 -2.66655 -0.92136 -0.89289 Alpha occ. eigenvalues -- -0.86047 -0.81643 -0.79856 -0.77254 -0.76411 Alpha occ. eigenvalues -- -0.74047 -0.68745 -0.65404 -0.63402 -0.62087 Alpha occ. eigenvalues -- -0.59626 -0.56556 -0.54169 -0.51910 -0.50927 Alpha occ. eigenvalues -- -0.48801 -0.47546 -0.46982 -0.46360 -0.45273 Alpha occ. eigenvalues -- -0.44485 -0.43793 -0.42703 -0.41180 -0.40195 Alpha occ. eigenvalues -- -0.38632 -0.37595 -0.37120 -0.36108 -0.33284 Alpha occ. eigenvalues -- -0.31114 -0.30393 -0.30129 -0.27008 -0.26731 Alpha virt. eigenvalues -- -0.16689 -0.06708 -0.04295 -0.02053 -0.01387 Alpha virt. eigenvalues -- 0.00294 0.06943 0.07569 0.08531 0.10686 Alpha virt. eigenvalues -- 0.11883 0.13177 0.13554 0.14171 0.14534 Alpha virt. eigenvalues -- 0.15307 0.16879 0.17819 0.18952 0.19456 Alpha virt. eigenvalues -- 0.20411 0.21472 0.24037 0.26523 0.26854 Alpha virt. eigenvalues -- 0.28299 0.29025 0.30657 0.30939 0.31480 Alpha virt. eigenvalues -- 0.33135 0.37109 0.40078 0.40335 0.41641 Alpha virt. eigenvalues -- 0.42878 0.44175 0.45489 0.46165 0.46476 Alpha virt. eigenvalues -- 0.48143 0.48863 0.49156 0.49515 0.50804 Alpha virt. eigenvalues -- 0.51783 0.52223 0.53811 0.54392 0.54730 Alpha virt. eigenvalues -- 0.55527 0.55652 0.56494 0.57152 0.57167 Alpha virt. eigenvalues -- 0.57924 0.57955 0.58700 0.59285 0.59649 Alpha virt. eigenvalues -- 0.60299 0.60736 0.61806 0.63496 0.64095 Alpha virt. eigenvalues -- 0.66426 0.69450 0.72675 0.73347 0.76776 Alpha virt. eigenvalues -- 0.78139 0.79482 0.79901 0.80531 0.81159 Alpha virt. eigenvalues -- 0.81921 0.82831 0.83365 0.83986 0.85029 Alpha virt. eigenvalues -- 0.86282 0.87706 0.88239 0.90156 0.91084 Alpha virt. eigenvalues -- 0.91407 0.93293 0.94689 0.95584 0.96833 Alpha virt. eigenvalues -- 0.98527 0.99365 1.02745 1.04073 1.08533 Alpha virt. eigenvalues -- 1.08915 1.10039 1.11357 1.13197 1.15438 Alpha virt. eigenvalues -- 1.16521 1.17358 1.19967 1.24722 1.26818 Alpha virt. eigenvalues -- 1.29769 1.33097 1.37245 1.38600 1.39958 Alpha virt. eigenvalues -- 1.40796 1.41296 1.42367 1.43335 1.44425 Alpha virt. eigenvalues -- 1.45300 1.46329 1.46611 1.48278 1.48535 Alpha virt. eigenvalues -- 1.50532 1.54866 1.58853 1.62312 1.70616 Alpha virt. eigenvalues -- 1.74516 1.78096 1.79043 1.79845 1.82211 Alpha virt. eigenvalues -- 1.83843 1.86725 1.87288 1.88654 1.89142 Alpha virt. eigenvalues -- 1.90572 1.91240 1.92332 1.95803 1.98962 Alpha virt. eigenvalues -- 2.00148 2.03492 2.04155 2.06727 2.07906 Alpha virt. eigenvalues -- 2.10880 2.11419 2.12325 2.13242 2.14271 Alpha virt. eigenvalues -- 2.15510 2.19486 2.23245 2.23971 2.26009 Alpha virt. eigenvalues -- 2.26846 2.28538 2.29054 2.33860 2.37369 Alpha virt. eigenvalues -- 2.42719 2.44204 2.51969 2.55242 2.55628 Alpha virt. eigenvalues -- 2.57370 2.59167 2.59484 2.63499 2.67612 Alpha virt. eigenvalues -- 2.69857 2.70623 2.70763 2.72343 2.72921 Alpha virt. eigenvalues -- 2.75678 2.81268 2.85718 2.89543 3.04987 Alpha virt. eigenvalues -- 3.10573 3.35065 3.39059 4.02704 4.05363 Alpha virt. eigenvalues -- 4.07014 4.07421 4.09767 4.12091 4.18203 Alpha virt. eigenvalues -- 4.27223 4.28098 4.31500 4.37896 4.42409 Alpha virt. eigenvalues -- 4.66514 4.68312 8.61039 73.32892 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.93876 -61.90049 -56.42129 -56.41739 -56.41699 1 1 C 1S -0.00001 -0.00008 -0.00017 0.00009 -0.00002 2 2S -0.00005 -0.00044 -0.00135 0.00051 0.00002 3 2PX -0.00007 -0.00063 -0.00027 0.00023 -0.00006 4 2PY 0.00001 0.00005 -0.00001 0.00006 0.00003 5 2PZ -0.00005 -0.00040 -0.00011 0.00011 0.00018 6 3S 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-0.000009 0.000000 0.000000 0.000000 21 C -0.060675 -0.007755 0.000143 -0.000007 0.000000 0.000000 22 H -0.010542 0.003713 0.000166 0.000000 -0.000000 0.000000 23 H -0.000196 0.000003 -0.000000 -0.000000 -0.000000 0.000000 24 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 25 H -0.000174 0.000002 -0.000000 -0.000000 -0.000000 0.000000 26 H -0.007056 0.000202 -0.000002 -0.000003 -0.000000 -0.000000 27 H 0.350588 -0.045353 -0.004408 0.005086 0.000011 -0.000000 7 8 9 10 11 12 1 C -0.000242 0.001672 0.000123 0.000001 -0.000000 0.000002 2 C 0.006322 -0.041858 -0.009288 -0.000182 0.000007 -0.000180 3 C -0.023447 0.539005 -0.043098 0.003818 0.000594 0.003400 4 C -0.043367 -0.045244 0.005143 0.000735 0.004743 -0.037311 5 C -0.026737 -0.043082 0.000248 0.004251 -0.040523 0.363268 6 C 0.545127 -0.038141 0.004383 -0.039792 0.364187 -0.039283 7 C 4.864200 0.526844 -0.036927 0.363314 -0.040733 0.004229 8 C 0.526844 4.943897 0.360086 -0.037656 0.004661 0.000777 9 H -0.036927 0.360086 0.545187 -0.004889 -0.000151 0.000014 10 H 0.363314 -0.037656 -0.004889 0.549051 -0.005018 -0.000157 11 H -0.040733 0.004661 -0.000151 -0.005018 0.551368 -0.004931 12 H 0.004229 0.000777 0.000014 -0.000157 -0.004931 0.548113 13 H 0.000325 0.004690 -0.000139 0.000014 -0.000153 -0.004783 14 Br -0.000115 0.000868 0.000030 0.000002 -0.000000 -0.000002 15 H 0.000137 -0.003487 0.006283 -0.000009 -0.000000 0.000002 16 C -0.000003 -0.000076 0.000015 0.000000 -0.000000 0.000000 17 C 0.000000 -0.000004 0.000001 0.000000 -0.000000 0.000000 18 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 19 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 20 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 21 C 0.000000 0.000002 -0.000007 -0.000000 0.000000 -0.000000 22 H -0.000001 -0.000026 0.000034 -0.000000 -0.000000 0.000000 23 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 26 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 27 H 0.000000 0.000137 -0.000002 0.000000 -0.000000 0.000004 13 14 15 16 17 18 1 C 0.000520 -0.034722 -0.042442 0.462670 -0.033799 0.006771 2 C -0.009931 0.221123 0.364676 -0.023847 0.005341 -0.000247 3 C -0.046687 -0.053975 -0.031894 0.002764 -0.000187 0.000001 4 C 0.360861 -0.003924 0.004604 0.000608 -0.000021 -0.000000 5 C -0.034042 0.000189 -0.000111 -0.000003 -0.000000 0.000000 6 C 0.004290 0.000019 0.000001 -0.000001 0.000000 -0.000000 7 C 0.000325 -0.000115 0.000137 -0.000003 0.000000 0.000000 8 C 0.004690 0.000868 -0.003487 -0.000076 -0.000004 0.000000 9 H -0.000139 0.000030 0.006283 0.000015 0.000001 -0.000000 10 H 0.000014 0.000002 -0.000009 0.000000 0.000000 -0.000000 11 H -0.000153 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 12 H -0.004783 -0.000002 0.000002 0.000000 0.000000 -0.000000 13 H 0.544185 0.005753 0.000067 0.000126 -0.000006 -0.000000 14 Br 0.005753 34.938795 -0.029896 -0.005104 -0.001056 0.000017 15 H 0.000067 -0.029896 0.477017 -0.003967 0.000124 0.000002 16 C 0.000126 -0.005104 -0.003967 4.619787 0.457396 -0.020628 17 C -0.000006 -0.001056 0.000124 0.457396 4.964879 0.522001 18 C -0.000000 0.000017 0.000002 -0.020628 0.522001 4.866299 19 C 0.000000 0.000008 -0.000002 -0.028382 -0.031726 0.515361 20 C -0.000000 -0.000046 0.000129 -0.017253 -0.038534 -0.028214 21 C 0.000000 -0.000439 0.002863 0.479654 -0.054576 -0.036321 22 H 0.000000 -0.000038 0.004532 -0.037704 0.004286 0.000077 23 H 0.000000 -0.000001 0.000005 0.002981 0.000567 0.003718 24 H 0.000000 0.000000 -0.000000 0.000424 0.004436 -0.037011 25 H 0.000000 -0.000000 0.000000 0.003070 -0.032817 0.367231 26 H -0.000000 -0.000030 0.000003 -0.042657 0.364564 -0.033691 27 H 0.002570 -0.000966 0.003315 -0.023819 -0.006461 0.000345 19 20 21 22 23 24 1 C 0.000287 0.007544 -0.060675 -0.010542 -0.000196 0.000000 2 C 0.000006 0.000244 -0.007755 0.003713 0.000003 -0.000000 3 C 0.000000 -0.000009 0.000143 0.000166 -0.000000 -0.000000 4 C 0.000000 0.000000 -0.000007 0.000000 -0.000000 0.000000 5 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 6 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 7 C -0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000000 8 C 0.000000 -0.000000 0.000002 -0.000026 -0.000000 0.000000 9 H 0.000000 -0.000000 -0.000007 0.000034 0.000000 -0.000000 10 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 11 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 12 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 13 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 14 Br 0.000008 -0.000046 -0.000439 -0.000038 -0.000001 0.000000 15 H -0.000002 0.000129 0.002863 0.004532 0.000005 -0.000000 16 C -0.028382 -0.017253 0.479654 -0.037704 0.002981 0.000424 17 C -0.031726 -0.038534 -0.054576 0.004286 0.000567 0.004436 18 C 0.515361 -0.028214 -0.036321 0.000077 0.003718 -0.037011 19 C 4.844885 0.511094 -0.034374 0.004147 -0.036172 0.364603 20 C 0.511094 4.855876 0.534119 -0.032802 0.367081 -0.036867 21 C -0.034374 0.534119 4.957279 0.359602 -0.033006 0.004599 22 H 0.004147 -0.032802 0.359602 0.497882 -0.004139 -0.000131 23 H -0.036172 0.367081 -0.033006 -0.004139 0.500705 -0.004396 24 H 0.364603 -0.036867 0.004599 -0.000131 -0.004396 0.496955 25 H -0.036304 0.003769 0.000476 0.000012 -0.000118 -0.004401 26 H 0.004134 0.000098 0.004153 -0.000093 0.000012 -0.000129 27 H 0.000001 -0.000128 0.004629 -0.000028 0.000002 -0.000000 25 26 27 1 C -0.000174 -0.007056 0.350588 2 C 0.000002 0.000202 -0.045353 3 C -0.000000 -0.000002 -0.004408 4 C -0.000000 -0.000003 0.005086 5 C -0.000000 -0.000000 0.000011 6 C 0.000000 -0.000000 -0.000000 7 C -0.000000 -0.000000 0.000000 8 C -0.000000 0.000000 0.000137 9 H 0.000000 0.000000 -0.000002 10 H 0.000000 0.000000 0.000000 11 H -0.000000 -0.000000 -0.000000 12 H 0.000000 0.000000 0.000004 13 H 0.000000 -0.000000 0.002570 14 Br -0.000000 -0.000030 -0.000966 15 H 0.000000 0.000003 0.003315 16 C 0.003070 -0.042657 -0.023819 17 C -0.032817 0.364564 -0.006461 18 C 0.367231 -0.033691 0.000345 19 C -0.036304 0.004134 0.000001 20 C 0.003769 0.000098 -0.000128 21 C 0.000476 0.004153 0.004629 22 H 0.000012 -0.000093 -0.000028 23 H -0.000118 0.000012 0.000002 24 H -0.004401 -0.000129 -0.000000 25 H 0.500671 -0.004148 -0.000012 26 H -0.004148 0.493428 0.005786 27 H -0.000012 0.005786 0.455955 Mulliken charges: 1 1 C -0.069828 2 C -0.300802 3 C 0.175144 4 C -0.176359 5 C -0.142133 6 C -0.126826 7 C -0.138926 8 C -0.173066 9 H 0.172954 10 H 0.166516 11 H 0.165949 12 H 0.166835 13 H 0.172339 14 Br -0.036492 15 H 0.248049 16 C 0.173950 17 C -0.124409 18 C -0.125712 19 C -0.077566 20 C -0.126102 21 C -0.120360 22 H 0.211053 23 H 0.202955 24 H 0.211919 25 H 0.202742 26 H 0.215428 27 H 0.252750 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182921 2 C -0.052753 3 C 0.175144 4 C -0.004020 5 C 0.024702 6 C 0.039123 7 C 0.027590 8 C -0.000112 14 Br -0.036492 16 C 0.173950 17 C 0.091019 18 C 0.077030 19 C 0.134353 20 C 0.076853 21 C 0.090692 Electronic spatial extent (au): = 4849.7448 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.5702 Y= -4.2070 Z= 0.3692 Tot= 8.6685 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9294 YY= -94.0754 ZZ= -78.9075 XY= -4.4761 XZ= -0.9979 YZ= 1.6982 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 30.3747 YY= -22.7713 ZZ= -7.6034 XY= -4.4761 XZ= -0.9979 YZ= 1.6982 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 142.8159 YYY= 77.6556 ZZZ= -0.5407 XYY= -9.9362 XXY= -68.3716 XXZ= 9.6615 XZZ= 15.2629 YZZ= 9.7265 YYZ= -4.7205 XYZ= -9.0319 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3244.8686 YYYY= -1095.7973 ZZZZ= -516.0021 XXXY= -148.9015 XXXZ= -57.0568 YYYX= -19.5686 YYYZ= 10.1076 ZZZX= -0.8996 ZZZY= -0.3691 XXYY= -833.6602 XXZZ= -695.6238 YYZZ= -278.1443 XXYZ= -1.0997 YYXZ= 24.6439 ZZXY= -24.0052 N-N= 1.185804005304D+03 E-N=-9.736246422222D+03 KE= 3.091095128199D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.938763 583.644408 2 O -61.900493 119.581200 3 O -56.421287 117.117169 4 O -56.417390 117.145668 5 O -56.416994 117.145174 6 O -10.307397 15.884062 7 O -10.295758 15.888939 8 O -10.261402 15.879727 9 O -10.256161 15.881220 10 O -10.254678 15.880950 11 O -10.253839 15.880869 12 O -10.235605 15.880206 13 O -10.234457 15.880081 14 O -10.230920 15.881264 15 O -10.213688 15.880157 16 O -10.212932 15.879849 17 O -10.208609 15.877263 18 O -10.207119 15.882438 19 O -10.206618 15.882655 20 O -8.611154 27.620411 21 O -6.565019 26.125938 22 O -6.552780 26.148327 23 O -6.551238 26.149091 24 O -2.680577 21.387438 25 O -2.677569 21.395749 26 O -2.676336 21.397213 27 O -2.666586 21.404742 28 O -2.666549 21.404320 29 O -0.921360 1.522995 30 O -0.892888 1.575219 31 O -0.860473 1.623001 32 O -0.816433 1.959520 33 O -0.798562 1.635680 34 O -0.772541 2.491702 35 O -0.764105 1.669042 36 O -0.740474 2.076971 37 O -0.687449 1.736293 38 O -0.654039 1.453740 39 O -0.634020 1.433143 40 O -0.620869 1.493328 41 O -0.596263 1.496531 42 O -0.565555 1.068646 43 O -0.541686 1.081488 44 O -0.519100 1.387981 45 O -0.509269 1.339852 46 O -0.488010 1.315231 47 O -0.475463 1.457732 48 O -0.469823 1.239930 49 O -0.463597 1.379286 50 O -0.452729 1.410250 51 O -0.444847 1.366106 52 O -0.437931 1.230348 53 O -0.427028 1.294468 54 O -0.411804 1.259389 55 O -0.401950 1.450174 56 O -0.386321 1.387125 57 O -0.375952 1.170346 58 O -0.371202 1.453793 59 O -0.361082 1.405220 60 O -0.332843 1.579363 61 O -0.311144 2.361735 62 O -0.303932 2.073016 63 O -0.301286 1.182059 64 O -0.270082 1.154384 65 O -0.267305 1.325946 66 V -0.166892 1.586879 67 V -0.067084 1.912822 68 V -0.042946 1.374075 69 V -0.020533 1.368953 70 V -0.013870 1.510993 71 V 0.002935 1.745404 72 V 0.069430 0.978042 73 V 0.075694 0.982775 74 V 0.085312 1.023035 75 V 0.106856 1.171784 76 V 0.118827 1.707290 77 V 0.131775 1.099643 78 V 0.135535 1.619968 79 V 0.141705 1.181177 80 V 0.145342 1.149280 81 V 0.153073 1.193946 82 V 0.168787 1.271138 83 V 0.178193 1.382997 84 V 0.189519 1.392829 85 V 0.194559 1.577771 86 V 0.204105 1.395330 87 V 0.214721 1.673319 88 V 0.240368 1.867853 89 V 0.265233 1.720070 90 V 0.268535 1.507881 91 V 0.282988 1.628820 92 V 0.290246 1.532233 93 V 0.306570 1.657546 94 V 0.309389 1.746314 95 V 0.314799 1.669547 96 V 0.331351 1.861250 97 V 0.371092 1.881634 98 V 0.400779 1.982474 99 V 0.403351 1.972933 100 V 0.416412 1.940878 101 V 0.428781 2.213103 102 V 0.441749 2.411859 103 V 0.454890 2.657713 104 V 0.461649 2.350531 105 V 0.464764 2.104409 106 V 0.481426 2.733052 107 V 0.488628 2.176711 108 V 0.491563 2.206487 109 V 0.495155 2.327676 110 V 0.508044 2.048890 111 V 0.517827 2.136274 112 V 0.522229 2.116123 113 V 0.538106 2.412834 114 V 0.543924 2.276664 115 V 0.547297 2.261280 116 V 0.555271 2.225268 117 V 0.556522 1.968290 118 V 0.564943 2.292741 119 V 0.571524 2.162888 120 V 0.571671 2.268414 121 V 0.579245 2.147833 122 V 0.579555 2.071308 123 V 0.587003 2.077414 124 V 0.592851 2.116156 125 V 0.596491 2.018713 126 V 0.602987 2.150670 127 V 0.607365 2.149516 128 V 0.618061 2.332962 129 V 0.634960 2.243977 130 V 0.640953 2.266545 131 V 0.664259 2.274183 132 V 0.694497 2.447882 133 V 0.726751 2.321827 134 V 0.733467 2.225742 135 V 0.767762 2.469483 136 V 0.781386 2.635559 137 V 0.794821 2.378834 138 V 0.799013 2.660199 139 V 0.805307 2.703640 140 V 0.811590 2.687308 141 V 0.819214 2.642355 142 V 0.828312 2.707603 143 V 0.833647 2.643956 144 V 0.839861 2.652668 145 V 0.850291 2.621235 146 V 0.862825 2.686034 147 V 0.877063 2.589230 148 V 0.882391 2.562894 149 V 0.901562 2.516438 150 V 0.910836 2.636623 151 V 0.914065 2.498338 152 V 0.932932 2.635863 153 V 0.946891 2.600968 154 V 0.955839 2.490716 155 V 0.968330 2.423341 156 V 0.985272 2.478114 157 V 0.993655 2.483239 158 V 1.027453 2.226753 159 V 1.040729 2.198399 160 V 1.085327 2.278722 161 V 1.089149 2.327403 162 V 1.100391 2.351319 163 V 1.113571 2.403658 164 V 1.131967 2.445966 165 V 1.154377 2.313467 166 V 1.165215 2.479169 167 V 1.173579 2.503341 168 V 1.199670 2.401234 169 V 1.247216 2.504145 170 V 1.268179 2.510884 171 V 1.297687 2.593759 172 V 1.330971 2.619498 173 V 1.372447 2.552426 174 V 1.386003 2.596652 175 V 1.399577 2.583982 176 V 1.407958 2.653577 177 V 1.412956 2.610977 178 V 1.423673 2.623017 179 V 1.433347 2.624426 180 V 1.444255 2.677695 181 V 1.452998 2.686569 182 V 1.463287 2.722344 183 V 1.466114 2.701686 184 V 1.482779 3.060470 185 V 1.485346 3.251440 186 V 1.505319 3.110957 187 V 1.548662 2.798920 188 V 1.588531 4.610219 189 V 1.623123 2.964112 190 V 1.706156 3.082956 191 V 1.745164 3.170327 192 V 1.780956 3.235570 193 V 1.790433 3.144205 194 V 1.798452 3.257630 195 V 1.822106 3.160045 196 V 1.838427 3.204396 197 V 1.867249 3.247150 198 V 1.872878 3.174228 199 V 1.886541 3.258547 200 V 1.891421 3.369719 201 V 1.905724 3.403762 202 V 1.912403 3.424207 203 V 1.923318 3.465540 204 V 1.958027 3.495653 205 V 1.989617 3.483541 206 V 2.001475 3.620703 207 V 2.034922 3.620980 208 V 2.041552 3.566625 209 V 2.067266 3.579027 210 V 2.079061 3.560017 211 V 2.108798 3.385377 212 V 2.114187 3.529523 213 V 2.123249 3.545112 214 V 2.132419 3.376757 215 V 2.142706 3.539529 216 V 2.155096 3.479217 217 V 2.194861 3.489686 218 V 2.232446 3.727279 219 V 2.239707 3.557461 220 V 2.260091 3.600726 221 V 2.268465 3.570748 222 V 2.285381 3.590401 223 V 2.290545 3.578209 224 V 2.338603 3.767878 225 V 2.373686 3.826971 226 V 2.427193 3.843933 227 V 2.442038 3.940916 228 V 2.519694 4.195100 229 V 2.552423 4.075706 230 V 2.556283 4.160568 231 V 2.573696 4.079182 232 V 2.591668 4.201245 233 V 2.594837 3.984850 234 V 2.634992 3.964312 235 V 2.676123 4.392605 236 V 2.698569 4.506070 237 V 2.706233 4.390714 238 V 2.707629 4.511799 239 V 2.723426 4.524958 240 V 2.729212 4.530942 241 V 2.756777 4.513355 242 V 2.812681 4.634954 243 V 2.857182 4.545037 244 V 2.895426 4.714577 245 V 3.049869 4.965773 246 V 3.105734 5.024268 247 V 3.350653 5.220313 248 V 3.390586 5.250667 249 V 4.027038 10.205028 250 V 4.053626 10.212471 251 V 4.070143 10.198476 252 V 4.074208 10.183824 253 V 4.097673 10.193398 254 V 4.120909 10.243103 255 V 4.182025 10.260805 256 V 4.272232 10.178997 257 V 4.280984 10.252929 258 V 4.315004 10.181390 259 V 4.378956 10.225411 260 V 4.424094 10.250675 261 V 4.665139 10.422247 262 V 4.683115 10.420906 263 V 8.610388 33.353137 264 V 73.328919 338.087425 Total kinetic energy from orbitals= 3.091095128199D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/515573/Gau-19795.EIn" output file "/scratch/webmo-13362/515573/Gau-19795.EOu" message file "/scratch/webmo-13362/515573/Gau-19795.EMs" fchk file "/scratch/webmo-13362/515573/Gau-19795.EFC" mat. el file "/scratch/webmo-13362/515573/Gau-19795.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/515573/Gau-19795.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 92 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 92 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 92 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 233 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 233 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 233 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 276 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 27 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 58 to matrix element file. Write BOND TYPES from file 0 offset 0 length 58 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 27 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 27 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 27 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 27 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 27 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 108 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 27 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 27 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 27 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 27 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 27 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 27 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 27 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 27 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 81 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 81 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 34980 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 34980 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 34980 length 34980 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 34980 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 69696 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 104940 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 264 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 69696 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 34980 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 34980 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 34980 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 34980 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: C14H12Br(+1) trans-stilbene bromonium cation (H2O solvent, C1) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.30736 2 C 1 s Val( 2s) 1.00140 -0.20560 3 C 1 s Ryd( 3s) 0.00145 1.03565 4 C 1 s Ryd( 4s) 0.00008 4.22106 5 C 1 px Val( 2p) 1.04047 -0.08420 6 C 1 px Ryd( 3p) 0.00229 0.73029 7 C 1 py Val( 2p) 0.67835 -0.17354 8 C 1 py Ryd( 3p) 0.00284 0.60005 9 C 1 pz Val( 2p) 1.19852 -0.13484 10 C 1 pz Ryd( 3p) 0.00484 1.00632 11 C 1 dxy Ryd( 3d) 0.00073 1.96166 12 C 1 dxz Ryd( 3d) 0.00105 2.22738 13 C 1 dyz Ryd( 3d) 0.00021 1.75795 14 C 1 dx2y2 Ryd( 3d) 0.00088 2.18616 15 C 1 dz2 Ryd( 3d) 0.00136 2.11179 16 C 2 s Cor( 1s) 1.99999 -10.29571 17 C 2 s Val( 2s) 1.03805 -0.24710 18 C 2 s Ryd( 3s) 0.00233 1.27906 19 C 2 s Ryd( 4s) 0.00002 4.26563 20 C 2 px Val( 2p) 1.08317 -0.12790 21 C 2 px Ryd( 3p) 0.00476 0.65915 22 C 2 py Val( 2p) 0.91733 -0.19123 23 C 2 py Ryd( 3p) 0.00316 0.70795 24 C 2 pz Val( 2p) 1.22821 -0.15365 25 C 2 pz Ryd( 3p) 0.00721 0.85952 26 C 2 dxy Ryd( 3d) 0.00087 2.04735 27 C 2 dxz Ryd( 3d) 0.00119 2.19875 28 C 2 dyz Ryd( 3d) 0.00085 1.85697 29 C 2 dx2y2 Ryd( 3d) 0.00139 2.03250 30 C 2 dz2 Ryd( 3d) 0.00129 2.11513 31 C 3 s Cor( 1s) 2.00000 -10.23088 32 C 3 s Val( 2s) 0.87867 -0.09289 33 C 3 s Ryd( 3s) 0.00068 1.05640 34 C 3 s Ryd( 4s) 0.00007 4.26760 35 C 3 px Val( 2p) 1.03503 -0.06880 36 C 3 px Ryd( 3p) 0.00383 1.04049 37 C 3 py Val( 2p) 1.05574 -0.09940 38 C 3 py Ryd( 3p) 0.00346 0.82496 39 C 3 pz Val( 2p) 1.10153 -0.05275 40 C 3 pz Ryd( 3p) 0.00485 0.96210 41 C 3 dxy Ryd( 3d) 0.00053 2.18031 42 C 3 dxz Ryd( 3d) 0.00070 2.28786 43 C 3 dyz Ryd( 3d) 0.00063 2.18917 44 C 3 dx2y2 Ryd( 3d) 0.00056 2.03224 45 C 3 dz2 Ryd( 3d) 0.00075 2.23735 46 C 4 s Cor( 1s) 2.00000 -10.21289 47 C 4 s Val( 2s) 0.95929 -0.10384 48 C 4 s Ryd( 3s) 0.00059 1.20528 49 C 4 s Ryd( 4s) 0.00006 4.05647 50 C 4 px Val( 2p) 1.06723 -0.05313 51 C 4 px Ryd( 3p) 0.00309 0.78451 52 C 4 py Val( 2p) 1.06731 -0.09640 53 C 4 py Ryd( 3p) 0.00222 0.81558 54 C 4 pz Val( 2p) 1.10892 -0.05141 55 C 4 pz Ryd( 3p) 0.00377 0.88326 56 C 4 dxy Ryd( 3d) 0.00073 2.20102 57 C 4 dxz Ryd( 3d) 0.00072 2.23362 58 C 4 dyz Ryd( 3d) 0.00086 2.09364 59 C 4 dx2y2 Ryd( 3d) 0.00052 1.99453 60 C 4 dz2 Ryd( 3d) 0.00066 2.18774 61 C 5 s Cor( 1s) 2.00000 -10.20715 62 C 5 s Val( 2s) 0.97173 -0.10838 63 C 5 s Ryd( 3s) 0.00057 1.26257 64 C 5 s Ryd( 4s) 0.00005 3.98063 65 C 5 px Val( 2p) 1.06841 -0.04515 66 C 5 px Ryd( 3p) 0.00354 0.76547 67 C 5 py Val( 2p) 1.01046 -0.07316 68 C 5 py Ryd( 3p) 0.00212 0.65029 69 C 5 pz Val( 2p) 1.16139 -0.06004 70 C 5 pz Ryd( 3p) 0.00468 1.00326 71 C 5 dxy Ryd( 3d) 0.00060 2.24331 72 C 5 dxz Ryd( 3d) 0.00089 2.17949 73 C 5 dyz Ryd( 3d) 0.00060 2.10542 74 C 5 dx2y2 Ryd( 3d) 0.00057 2.03176 75 C 5 dz2 Ryd( 3d) 0.00080 2.11094 76 C 6 s Cor( 1s) 2.00000 -10.20849 77 C 6 s Val( 2s) 0.97739 -0.11173 78 C 6 s Ryd( 3s) 0.00045 1.26414 79 C 6 s Ryd( 4s) 0.00005 3.97707 80 C 6 px Val( 2p) 1.14309 -0.07065 81 C 6 px Ryd( 3p) 0.00396 0.98424 82 C 6 py Val( 2p) 1.03198 -0.08403 83 C 6 py Ryd( 3p) 0.00216 0.74174 84 C 6 pz Val( 2p) 1.04571 -0.02261 85 C 6 pz Ryd( 3p) 0.00353 0.68937 86 C 6 dxy Ryd( 3d) 0.00084 2.09989 87 C 6 dxz Ryd( 3d) 0.00074 2.22773 88 C 6 dyz Ryd( 3d) 0.00063 2.17806 89 C 6 dx2y2 Ryd( 3d) 0.00056 1.90644 90 C 6 dz2 Ryd( 3d) 0.00075 2.23112 91 C 7 s Cor( 1s) 2.00000 -10.20664 92 C 7 s Val( 2s) 0.97229 -0.10854 93 C 7 s Ryd( 3s) 0.00053 1.27747 94 C 7 s Ryd( 4s) 0.00005 3.96488 95 C 7 px Val( 2p) 1.05447 -0.04121 96 C 7 px Ryd( 3p) 0.00343 0.72862 97 C 7 py Val( 2p) 1.06114 -0.08915 98 C 7 py Ryd( 3p) 0.00236 0.78461 99 C 7 pz Val( 2p) 1.12704 -0.04760 100 C 7 pz Ryd( 3p) 0.00436 0.90742 101 C 7 dxy Ryd( 3d) 0.00070 2.19749 102 C 7 dxz Ryd( 3d) 0.00072 2.24119 103 C 7 dyz Ryd( 3d) 0.00082 2.07088 104 C 7 dx2y2 Ryd( 3d) 0.00051 1.98939 105 C 7 dz2 Ryd( 3d) 0.00070 2.16684 106 C 8 s Cor( 1s) 2.00000 -10.21365 107 C 8 s Val( 2s) 0.96158 -0.10494 108 C 8 s Ryd( 3s) 0.00055 1.22874 109 C 8 s Ryd( 4s) 0.00006 4.03120 110 C 8 px Val( 2p) 1.07152 -0.05473 111 C 8 px Ryd( 3p) 0.00328 0.80648 112 C 8 py Val( 2p) 1.00545 -0.07836 113 C 8 py Ryd( 3p) 0.00166 0.65907 114 C 8 pz Val( 2p) 1.15076 -0.06356 115 C 8 pz Ryd( 3p) 0.00423 0.99804 116 C 8 dxy Ryd( 3d) 0.00059 2.24779 117 C 8 dxz Ryd( 3d) 0.00094 2.17486 118 C 8 dyz Ryd( 3d) 0.00058 2.11474 119 C 8 dx2y2 Ryd( 3d) 0.00061 2.01926 120 C 8 dz2 Ryd( 3d) 0.00076 2.13471 121 H 9 s Val( 1s) 0.74245 0.10385 122 H 9 s Ryd( 2s) 0.00086 0.58725 123 H 10 s Val( 1s) 0.74190 0.11258 124 H 10 s Ryd( 2s) 0.00072 0.57160 125 H 11 s Val( 1s) 0.74371 0.11206 126 H 11 s Ryd( 2s) 0.00070 0.57196 127 H 12 s Val( 1s) 0.74199 0.11257 128 H 12 s Ryd( 2s) 0.00072 0.57164 129 H 13 s Val( 1s) 0.74365 0.10032 130 H 13 s Ryd( 2s) 0.00117 0.61117 131 Br 14 s Cor( 1s) 2.00000 -475.25414 132 Br 14 s Cor( 2s) 2.00000 -50.51886 133 Br 14 s Cor( 3s) 1.99989 -27.63798 134 Br 14 s Val( 4s) 1.91385 -0.75973 135 Br 14 s Ryd( 5s) 0.00135 0.51500 136 Br 14 s Ryd( 6s) 0.00005 1.78875 137 Br 14 s Ryd( 8s) 0.00000 47.88895 138 Br 14 s Ryd( 7s) 0.00000 33.69775 139 Br 14 px Cor( 3p) 2.00000 -22.89809 140 Br 14 px Cor( 2p) 1.99999 -40.07114 141 Br 14 px Val( 4p) 1.92877 -0.30861 142 Br 14 px Ryd( 5p) 0.00055 0.54313 143 Br 14 py Cor( 3p) 2.00000 -22.90920 144 Br 14 py Cor( 2p) 1.99997 -40.07593 145 Br 14 py Val( 4p) 1.15715 -0.26590 146 Br 14 py Ryd( 5p) 0.00191 0.62837 147 Br 14 pz Cor( 3p) 2.00000 -22.89802 148 Br 14 pz Cor( 2p) 1.99999 -40.07111 149 Br 14 pz Val( 4p) 1.92964 -0.30788 150 Br 14 pz Ryd( 5p) 0.00068 0.54000 151 Br 14 dxy Cor( 3d) 2.00000 -2.67688 152 Br 14 dxy Ryd( 4d) 0.00137 0.70317 153 Br 14 dxz Cor( 3d) 2.00000 -2.66681 154 Br 14 dxz Ryd( 4d) 0.00008 0.52927 155 Br 14 dyz Cor( 3d) 2.00000 -2.67682 156 Br 14 dyz Ryd( 4d) 0.00135 0.69447 157 Br 14 dx2y2 Cor( 3d) 1.99999 -2.67696 158 Br 14 dx2y2 Ryd( 4d) 0.00298 0.85763 159 Br 14 dz2 Cor( 3d) 2.00000 -2.67015 160 Br 14 dz2 Ryd( 4d) 0.00114 0.61464 161 H 15 s Val( 1s) 0.69604 0.10068 162 H 15 s Ryd( 2s) 0.00132 0.67406 163 C 16 s Cor( 1s) 2.00000 -10.26136 164 C 16 s Val( 2s) 0.89432 -0.12125 165 C 16 s Ryd( 3s) 0.00048 0.97608 166 C 16 s Ryd( 4s) 0.00009 4.21711 167 C 16 px Val( 2p) 1.08711 -0.08300 168 C 16 px Ryd( 3p) 0.00459 1.07538 169 C 16 py Val( 2p) 1.03623 -0.15425 170 C 16 py Ryd( 3p) 0.00076 0.68545 171 C 16 pz Val( 2p) 1.10653 -0.07876 172 C 16 pz Ryd( 3p) 0.00507 1.08917 173 C 16 dxy Ryd( 3d) 0.00038 1.98007 174 C 16 dxz Ryd( 3d) 0.00076 2.39540 175 C 16 dyz Ryd( 3d) 0.00064 1.90269 176 C 16 dx2y2 Ryd( 3d) 0.00054 2.21186 177 C 16 dz2 Ryd( 3d) 0.00078 2.34182 178 C 17 s Cor( 1s) 2.00000 -10.25465 179 C 17 s Val( 2s) 0.98079 -0.14895 180 C 17 s Ryd( 3s) 0.00057 1.15745 181 C 17 s Ryd( 4s) 0.00006 4.05251 182 C 17 px Val( 2p) 1.06124 -0.05749 183 C 17 px Ryd( 3p) 0.00365 0.78836 184 C 17 py Val( 2p) 0.86763 -0.14026 185 C 17 py Ryd( 3p) 0.00062 0.59673 186 C 17 pz Val( 2p) 1.16744 -0.08361 187 C 17 pz Ryd( 3p) 0.00479 1.02934 188 C 17 dxy Ryd( 3d) 0.00062 1.99241 189 C 17 dxz Ryd( 3d) 0.00099 2.26943 190 C 17 dyz Ryd( 3d) 0.00036 1.81375 191 C 17 dx2y2 Ryd( 3d) 0.00065 2.19739 192 C 17 dz2 Ryd( 3d) 0.00096 2.24605 193 C 18 s Cor( 1s) 2.00000 -10.23444 194 C 18 s Val( 2s) 0.98274 -0.14119 195 C 18 s Ryd( 3s) 0.00061 1.23837 196 C 18 s Ryd( 4s) 0.00005 3.95148 197 C 18 px Val( 2p) 1.10513 -0.05987 198 C 18 px Ryd( 3p) 0.00452 0.80249 199 C 18 py Val( 2p) 0.98895 -0.13625 200 C 18 py Ryd( 3p) 0.00078 0.61702 201 C 18 pz Val( 2p) 1.15355 -0.06929 202 C 18 pz Ryd( 3p) 0.00513 0.93527 203 C 18 dxy Ryd( 3d) 0.00052 1.96407 204 C 18 dxz Ryd( 3d) 0.00093 2.27530 205 C 18 dyz Ryd( 3d) 0.00046 1.84703 206 C 18 dx2y2 Ryd( 3d) 0.00066 2.15961 207 C 18 dz2 Ryd( 3d) 0.00089 2.27612 208 C 19 s Cor( 1s) 2.00000 -10.25613 209 C 19 s Val( 2s) 0.99906 -0.16082 210 C 19 s Ryd( 3s) 0.00043 1.19062 211 C 19 s Ryd( 4s) 0.00005 3.99171 212 C 19 px Val( 2p) 1.18334 -0.09386 213 C 19 px Ryd( 3p) 0.00511 1.04720 214 C 19 py Val( 2p) 0.84077 -0.14003 215 C 19 py Ryd( 3p) 0.00060 0.62081 216 C 19 pz Val( 2p) 1.04795 -0.03883 217 C 19 pz Ryd( 3p) 0.00359 0.68435 218 C 19 dxy Ryd( 3d) 0.00056 1.84036 219 C 19 dxz Ryd( 3d) 0.00087 2.28440 220 C 19 dyz Ryd( 3d) 0.00059 1.92634 221 C 19 dx2y2 Ryd( 3d) 0.00085 2.01416 222 C 19 dz2 Ryd( 3d) 0.00086 2.36182 223 C 20 s Cor( 1s) 2.00000 -10.23558 224 C 20 s Val( 2s) 0.98298 -0.14234 225 C 20 s Ryd( 3s) 0.00063 1.21883 226 C 20 s Ryd( 4s) 0.00005 3.97014 227 C 20 px Val( 2p) 1.07127 -0.05068 228 C 20 px Ryd( 3p) 0.00430 0.72783 229 C 20 py Val( 2p) 0.97527 -0.13435 230 C 20 py Ryd( 3p) 0.00072 0.59737 231 C 20 pz Val( 2p) 1.19336 -0.08079 232 C 20 pz Ryd( 3p) 0.00552 1.03255 233 C 20 dxy Ryd( 3d) 0.00047 1.99646 234 C 20 dxz Ryd( 3d) 0.00092 2.27994 235 C 20 dyz Ryd( 3d) 0.00048 1.82083 236 C 20 dx2y2 Ryd( 3d) 0.00061 2.19358 237 C 20 dz2 Ryd( 3d) 0.00099 2.22428 238 C 21 s Cor( 1s) 2.00000 -10.25381 239 C 21 s Val( 2s) 0.97557 -0.14498 240 C 21 s Ryd( 3s) 0.00053 1.18190 241 C 21 s Ryd( 4s) 0.00006 4.03264 242 C 21 px Val( 2p) 1.10086 -0.06947 243 C 21 px Ryd( 3p) 0.00353 0.85173 244 C 21 py Val( 2p) 0.89135 -0.14316 245 C 21 py Ryd( 3p) 0.00072 0.62258 246 C 21 pz Val( 2p) 1.12604 -0.06736 247 C 21 pz Ryd( 3p) 0.00427 0.96640 248 C 21 dxy Ryd( 3d) 0.00064 1.95864 249 C 21 dxz Ryd( 3d) 0.00100 2.27949 250 C 21 dyz Ryd( 3d) 0.00039 1.84123 251 C 21 dx2y2 Ryd( 3d) 0.00066 2.16971 252 C 21 dz2 Ryd( 3d) 0.00084 2.29657 253 H 22 s Val( 1s) 0.73105 0.09061 254 H 22 s Ryd( 2s) 0.00079 0.62075 255 H 23 s Val( 1s) 0.72196 0.10598 256 H 23 s Ryd( 2s) 0.00063 0.55671 257 H 24 s Val( 1s) 0.72519 0.09922 258 H 24 s Ryd( 2s) 0.00064 0.55407 259 H 25 s Val( 1s) 0.72163 0.10615 260 H 25 s Ryd( 2s) 0.00063 0.55666 261 H 26 s Val( 1s) 0.72576 0.09203 262 H 26 s Ryd( 2s) 0.00083 0.56988 263 H 27 s Val( 1s) 0.71432 0.07440 264 H 27 s Ryd( 2s) 0.00122 0.62097 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.06553 2.00000 3.91874 0.01573 5.93447 C 2 -0.28984 1.99999 4.26676 0.02308 6.28984 C 3 -0.08703 2.00000 4.07098 0.01606 6.08703 C 4 -0.21596 2.00000 4.20275 0.01322 6.21596 C 5 -0.22640 2.00000 4.21199 0.01441 6.22640 C 6 -0.21182 2.00000 4.19816 0.01366 6.21182 C 7 -0.22911 2.00000 4.21494 0.01418 6.22911 C 8 -0.20256 2.00000 4.18930 0.01326 6.20256 H 9 0.25668 0.00000 0.74245 0.00086 0.74332 H 10 0.25738 0.00000 0.74190 0.00072 0.74262 H 11 0.25559 0.00000 0.74371 0.00070 0.74441 H 12 0.25729 0.00000 0.74199 0.00072 0.74271 H 13 0.25518 0.00000 0.74365 0.00117 0.74482 Br 14 0.05930 27.99983 6.92941 0.01146 34.94070 H 15 0.30264 0.00000 0.69604 0.00132 0.69736 C 16 -0.13829 2.00000 4.12419 0.01410 6.13829 C 17 -0.09037 2.00000 4.07710 0.01328 6.09037 C 18 -0.24491 2.00000 4.23037 0.01455 6.24491 C 19 -0.08463 2.00000 4.07114 0.01350 6.08463 C 20 -0.23757 2.00000 4.22289 0.01468 6.23757 C 21 -0.10644 2.00000 4.09381 0.01263 6.10644 H 22 0.26816 0.00000 0.73105 0.00079 0.73184 H 23 0.27741 0.00000 0.72196 0.00063 0.72259 H 24 0.27417 0.00000 0.72519 0.00064 0.72583 H 25 0.27773 0.00000 0.72163 0.00063 0.72227 H 26 0.27340 0.00000 0.72576 0.00083 0.72660 H 27 0.28446 0.00000 0.71432 0.00122 0.71554 ==================================================================== * Total * 1.00000 55.99977 73.77219 0.22804 130.00000 Natural Population --------------------------------------------------------- Core 55.99977 ( 99.9996% of 56) Valence 73.77219 ( 99.6921% of 74) Natural Minimal Basis 129.77196 ( 99.8246% of 130) Natural Rydberg Basis 0.22804 ( 0.1754% of 130) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.00)2p( 2.92)3p( 0.01) C 2 [core]2s( 1.04)2p( 3.23)3p( 0.02)3d( 0.01) C 3 [core]2s( 0.88)2p( 3.19)3p( 0.01) C 4 [core]2s( 0.96)2p( 3.24)3p( 0.01) C 5 [core]2s( 0.97)2p( 3.24)3p( 0.01) C 6 [core]2s( 0.98)2p( 3.22)3p( 0.01) C 7 [core]2s( 0.97)2p( 3.24)3p( 0.01) C 8 [core]2s( 0.96)2p( 3.23)3p( 0.01) H 9 1s( 0.74) H 10 1s( 0.74) H 11 1s( 0.74) H 12 1s( 0.74) H 13 1s( 0.74) Br 14 [core]4s( 1.91)4p( 5.02)4d( 0.01) H 15 1s( 0.70) C 16 [core]2s( 0.89)2p( 3.23)3p( 0.01) C 17 [core]2s( 0.98)2p( 3.10)3p( 0.01) C 18 [core]2s( 0.98)2p( 3.25)3p( 0.01) C 19 [core]2s( 1.00)2p( 3.07)3p( 0.01) C 20 [core]2s( 0.98)2p( 3.24)3p( 0.01) C 21 [core]2s( 0.98)2p( 3.12)3p( 0.01) H 22 1s( 0.73) H 23 1s( 0.72) H 24 1s( 0.73) H 25 1s( 0.72) H 26 1s( 0.73) H 27 1s( 0.71) 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 1.90 122.78693 7.21307 28 28 0 9 7 8 2 2 1.89 123.25702 6.74298 28 28 0 9 6 7 3 2 1.66 123.93265 6.06735 28 29 0 8 5 7 4 2 1.65 125.21517 4.78483 28 31 0 6 3 7 5 2 1.64 125.21517 4.78483 28 31 0 6 3 7 6 2 1.63 126.52813 3.47187 28 33 0 4 1 7 7 2 1.62 126.52813 3.47187 28 33 0 4 1 7 8 2 1.52 127.02346 2.97654 28 34 0 3 0 7 9 2 1.50 127.02346 2.97654 28 34 0 3 0 7 10 2 1.52 127.02346 2.97654 28 34 0 3 0 7 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 55.99977 (100.000% of 56) Valence Lewis 71.02369 ( 95.978% of 74) ================== ============================= Total Lewis 127.02346 ( 97.710% of 130) ----------------------------------------------------- Valence non-Lewis 2.82471 ( 2.173% of 130) Rydberg non-Lewis 0.15183 ( 0.117% of 130) ================== ============================= Total non-Lewis 2.97654 ( 2.290% of 130) ------------------------------------------------------- (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. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1)Br 14 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 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 0.0000 10. (2.00000) CR ( 2)Br 14 s(100.00%) 0.0000 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 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. (1.99989) CR ( 3)Br 14 s(100.00%) 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 4)Br 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99999) CR ( 5)Br 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 6)Br 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 15. (1.99997) CR ( 7)Br 14 s( 0.00%)p 1.00(100.00%) 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 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 0.0000 0.0000 16. (2.00000) CR ( 8)Br 14 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 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 17. (1.99999) CR ( 9)Br 14 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 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 18. (2.00000) CR (10)Br 14 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR (11)Br 14 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (2.00000) CR (12)Br 14 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99999) CR (13)Br 14 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 22. (2.00000) CR (14)Br 14 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 23. (2.00000) CR ( 1) C 16 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1) C 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (2.00000) CR ( 1) C 18 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (2.00000) CR ( 1) C 19 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (2.00000) CR ( 1) C 20 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (2.00000) CR ( 1) C 21 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 29. (1.99664) LP ( 1)Br 14 s( 89.49%)p 0.12( 10.51%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9460 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0228 0.0002 0.0000 0.0000 -0.2723 -0.0049 0.0000 0.0000 -0.1745 -0.0001 0.0000 0.0014 0.0000 -0.0007 0.0000 0.0032 0.0000 -0.0007 0.0000 0.0000 30. (1.98288) LP ( 2)Br 14 s( 0.50%)p99.99( 99.48%)d 0.05( 0.02%) 0.0000 0.0000 0.0000 0.0706 -0.0012 0.0004 -0.0003 0.0000 0.0000 0.0000 -0.6575 0.0070 0.0000 0.0000 -0.1682 0.0026 0.0000 0.0000 0.7308 -0.0083 0.0000 0.0096 0.0000 0.0014 0.0000 -0.0116 0.0000 -0.0044 0.0000 -0.0004 31. (1.89485) LP ( 3)Br 14 s( 1.35%)p73.21( 98.62%)d 0.03( 0.04%) 0.0000 0.0000 0.0000 0.1160 -0.0040 0.0005 -0.0001 0.0000 0.0000 0.0000 0.7501 -0.0059 0.0000 0.0000 -0.0747 0.0038 0.0000 0.0000 0.6464 -0.0052 0.0000 -0.0136 0.0000 0.0007 0.0000 -0.0128 0.0000 0.0022 0.0000 -0.0016 32. (1.98002) BD ( 1) C 1- C 2 ( 49.77%) 0.7055* C 1 s( 33.81%)p 1.96( 66.11%)d 0.00( 0.07%) 0.0000 0.5815 -0.0054 -0.0008 -0.5678 -0.0045 0.1805 0.0006 -0.5533 0.0067 -0.0080 0.0207 -0.0081 0.0106 0.0071 ( 50.23%) 0.7087* C 2 s( 28.66%)p 2.49( 71.25%)d 0.00( 0.08%) 0.0000 0.5350 -0.0194 -0.0002 0.6139 0.0226 -0.2021 -0.0148 0.5423 0.0071 -0.0057 0.0240 -0.0072 0.0120 0.0050 33. (1.98177) BD ( 1) C 1- C 16 ( 49.25%) 0.7018* C 1 s( 37.67%)p 1.65( 62.26%)d 0.00( 0.07%) 0.0000 0.6136 -0.0142 -0.0034 0.7519 0.0114 -0.1588 -0.0057 -0.1784 0.0085 -0.0095 -0.0104 0.0018 0.0207 -0.0098 ( 50.75%) 0.7124* C 16 s( 34.02%)p 1.94( 65.93%)d 0.00( 0.05%) 0.0000 0.5832 -0.0085 -0.0001 -0.7757 -0.0006 0.2044 0.0005 0.1258 0.0029 -0.0098 -0.0067 0.0012 0.0183 -0.0084 34. (1.52849) BD ( 2) C 1- C 16 ( 36.38%) 0.6032* C 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0027 -0.0060 0.0004 -0.2264 -0.0039 -0.9701 -0.0043 -0.0812 -0.0027 -0.0252 0.0001 0.0101 -0.0121 0.0020 ( 63.62%) 0.7976* C 16 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.01%) 0.0000 0.0062 0.0000 0.0000 -0.2606 -0.0014 -0.9627 -0.0035 -0.0713 -0.0002 0.0091 0.0000 -0.0033 0.0046 -0.0005 35. (1.98049) BD ( 1) C 1- H 27 ( 64.33%) 0.8021* C 1 s( 28.48%)p 2.51( 71.43%)d 0.00( 0.09%) 0.0000 0.5334 0.0147 0.0037 -0.2450 0.0048 -0.0091 -0.0007 0.8088 -0.0100 -0.0015 -0.0134 -0.0010 0.0040 0.0263 ( 35.67%) 0.5972* H 27 s(100.00%) 1.0000 0.0027 36. (1.97188) BD ( 1) C 2- C 3 ( 51.84%) 0.7200* C 2 s( 32.58%)p 2.07( 67.37%)d 0.00( 0.06%) 0.0000 0.5706 -0.0123 -0.0009 -0.7421 -0.0117 -0.3103 -0.0043 0.1618 -0.0175 0.0150 -0.0085 -0.0069 0.0121 -0.0083 ( 48.16%) 0.6940* C 3 s( 30.34%)p 2.29( 69.60%)d 0.00( 0.05%) 0.0000 0.5508 -0.0011 0.0016 0.7232 -0.0141 0.3960 0.0004 -0.1265 -0.0065 0.0166 -0.0067 -0.0006 0.0123 -0.0087 37. (1.90784) BD ( 1) C 2-Br 14 ( 46.37%) 0.6810* C 2 s( 11.34%)p 7.80( 88.54%)d 0.01( 0.12%) 0.0000 0.3344 0.0401 -0.0003 -0.1009 -0.0056 0.9251 -0.0222 0.1314 -0.0411 0.0045 0.0033 0.0165 -0.0251 -0.0152 ( 53.63%) 0.7323*Br 14 s( 8.74%)p10.40( 90.87%)d 0.04( 0.39%) 0.0000 0.0000 0.0000 -0.2939 0.0321 -0.0004 -0.0003 -0.0001 0.0000 0.0000 0.0644 -0.0013 0.0000 0.0000 -0.9413 -0.0377 0.0000 0.0000 -0.1302 -0.0118 0.0000 -0.0072 0.0000 0.0027 0.0000 0.0154 0.0000 -0.0525 0.0000 -0.0292 38. (1.98211) BD ( 1) C 2- H 15 ( 65.40%) 0.8087* C 2 s( 27.56%)p 2.63( 72.35%)d 0.00( 0.08%) 0.0000 0.5250 0.0037 0.0011 0.2460 -0.0101 -0.0469 0.0101 -0.8128 0.0016 -0.0013 -0.0145 0.0033 0.0045 0.0240 ( 34.60%) 0.5882* H 15 s(100.00%) 1.0000 0.0033 39. (1.97595) BD ( 1) C 3- C 4 ( 51.53%) 0.7178* C 3 s( 34.69%)p 1.88( 65.26%)d 0.00( 0.05%) 0.0000 0.5890 -0.0008 -0.0009 -0.3716 0.0009 0.0868 0.0077 0.7120 0.0074 0.0013 -0.0148 0.0053 0.0046 0.0153 ( 48.47%) 0.6962* C 4 s( 34.70%)p 1.88( 65.23%)d 0.00( 0.07%) 0.0000 0.5890 -0.0057 -0.0024 0.4129 0.0150 -0.0712 0.0123 -0.6902 -0.0018 0.0007 -0.0181 0.0068 0.0058 0.0167 40. (1.97192) BD ( 1) C 3- C 8 ( 51.65%) 0.7186* C 3 s( 34.90%)p 1.86( 65.05%)d 0.00( 0.05%) 0.0000 0.5908 -0.0006 -0.0008 -0.3062 0.0040 -0.4522 -0.0028 -0.5934 -0.0096 0.0095 0.0073 0.0173 -0.0019 0.0074 ( 48.35%) 0.6954* C 8 s( 34.91%)p 1.86( 65.03%)d 0.00( 0.07%) 0.0000 0.5908 -0.0065 -0.0022 0.3164 0.0182 0.4880 0.0098 0.5581 -0.0064 0.0112 0.0091 0.0197 -0.0028 0.0088 41. (1.65029) BD ( 2) C 3- C 8 ( 53.03%) 0.7282* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0000 0.0026 0.0036 0.0003 0.4945 -0.0055 -0.7942 0.0031 0.3527 -0.0044 0.0006 -0.0073 0.0030 -0.0116 -0.0059 ( 46.97%) 0.6854* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0062 -0.0003 0.0000 0.5097 -0.0007 -0.7718 0.0015 0.3794 -0.0007 0.0047 0.0099 -0.0121 0.0064 0.0126 42. (1.97972) BD ( 1) C 4- C 5 ( 50.59%) 0.7113* C 4 s( 35.89%)p 1.78( 64.05%)d 0.00( 0.06%) 0.0000 0.5990 -0.0119 -0.0001 -0.6890 -0.0146 -0.3813 0.0054 0.1381 0.0330 0.0201 -0.0044 0.0003 0.0104 -0.0097 ( 49.41%) 0.7029* C 5 s( 35.24%)p 1.84( 64.70%)d 0.00( 0.07%) 0.0000 0.5935 -0.0100 -0.0002 0.6882 0.0126 0.4007 0.0218 -0.1068 0.0280 0.0192 -0.0084 -0.0018 0.0119 -0.0090 43. (1.66309) BD ( 2) C 4- C 5 ( 49.93%) 0.7066* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0032 0.0021 -0.0003 0.5067 -0.0060 -0.7710 0.0048 0.3852 -0.0029 0.0047 -0.0091 0.0006 -0.0173 -0.0054 ( 50.07%) 0.7076* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0019 0.0005 -0.0001 0.5077 -0.0059 -0.7740 0.0086 0.3775 -0.0043 -0.0105 -0.0007 0.0121 0.0115 -0.0088 44. (1.98164) BD ( 1) C 4- H 13 ( 62.88%) 0.7930* C 4 s( 29.32%)p 2.41( 70.60%)d 0.00( 0.08%) 0.0000 0.5413 0.0139 0.0019 0.3110 -0.0172 0.5043 -0.0094 0.5955 -0.0021 0.0119 0.0106 0.0208 -0.0043 0.0069 ( 37.12%) 0.6093* H 13 s(100.00%) 1.0000 0.0022 45. (1.98205) BD ( 1) C 5- C 6 ( 50.10%) 0.7078* C 5 s( 35.15%)p 1.84( 64.79%)d 0.00( 0.06%) 0.0000 0.5928 -0.0077 -0.0009 -0.3178 -0.0325 -0.4805 -0.0170 -0.5609 0.0084 0.0105 0.0087 0.0192 -0.0032 0.0089 ( 49.90%) 0.7064* C 6 s( 35.13%)p 1.84( 64.81%)d 0.00( 0.07%) 0.0000 0.5926 -0.0080 -0.0006 0.2896 -0.0194 0.4648 0.0022 0.5889 0.0313 0.0129 0.0103 0.0186 -0.0025 0.0060 46. (1.98272) BD ( 1) C 5- H 12 ( 62.94%) 0.7933* C 5 s( 29.55%)p 2.38( 70.37%)d 0.00( 0.07%) 0.0000 0.5435 0.0140 0.0009 -0.4071 0.0073 0.0893 -0.0024 0.7279 -0.0145 -0.0005 -0.0193 0.0056 0.0057 0.0170 ( 37.06%) 0.6088* H 12 s(100.00%) 1.0000 0.0016 47. (1.98210) BD ( 1) C 6- C 7 ( 49.92%) 0.7065* C 6 s( 35.27%)p 1.83( 64.66%)d 0.00( 0.07%) 0.0000 0.5938 -0.0084 -0.0006 0.3711 -0.0157 -0.0923 -0.0221 -0.7064 -0.0253 0.0014 -0.0192 0.0043 0.0065 0.0152 ( 50.08%) 0.7077* C 7 s( 35.27%)p 1.83( 64.66%)d 0.00( 0.06%) 0.0000 0.5939 -0.0082 -0.0007 -0.3991 -0.0323 0.0627 -0.0193 0.6943 0.0037 0.0004 -0.0170 0.0066 0.0048 0.0171 48. (1.63763) BD ( 2) C 6- C 7 ( 49.13%) 0.7009* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0009 -0.0003 0.0001 -0.5065 0.0067 0.7797 -0.0104 -0.3672 0.0048 0.0107 -0.0001 -0.0117 -0.0133 0.0077 ( 50.87%) 0.7132* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0008 -0.0002 0.0000 -0.5083 0.0069 0.7803 -0.0108 -0.3634 0.0050 -0.0042 -0.0100 0.0116 -0.0077 -0.0122 49. (1.98309) BD ( 1) C 6- H 11 ( 62.86%) 0.7929* C 6 s( 29.53%)p 2.38( 70.39%)d 0.00( 0.07%) 0.0000 0.5433 0.0131 0.0010 -0.7214 0.0136 -0.4078 0.0076 0.1306 -0.0025 0.0204 -0.0068 -0.0021 0.0121 -0.0112 ( 37.14%) 0.6094* H 11 s(100.00%) 1.0000 0.0016 50. (1.97904) BD ( 1) C 7- C 8 ( 49.49%) 0.7035* C 7 s( 35.09%)p 1.85( 64.85%)d 0.00( 0.07%) 0.0000 0.5923 -0.0092 -0.0003 0.6923 0.0162 0.3840 -0.0048 -0.1426 -0.0332 0.0205 -0.0051 -0.0001 0.0109 -0.0100 ( 50.51%) 0.7107* C 8 s( 35.60%)p 1.81( 64.33%)d 0.00( 0.06%) 0.0000 0.5966 -0.0107 -0.0002 -0.6877 -0.0104 -0.3973 -0.0208 0.1060 -0.0290 0.0186 -0.0087 -0.0018 0.0115 -0.0085 51. (1.98232) BD ( 1) C 7- H 10 ( 62.94%) 0.7933* C 7 s( 29.58%)p 2.38( 70.35%)d 0.00( 0.07%) 0.0000 0.5437 0.0138 0.0008 -0.3178 0.0054 -0.4884 0.0091 -0.6031 0.0121 0.0114 0.0111 0.0198 -0.0035 0.0081 ( 37.06%) 0.6088* H 10 s(100.00%) 1.0000 0.0016 52. (1.98213) BD ( 1) C 8- H 9 ( 62.91%) 0.7932* C 8 s( 29.41%)p 2.40( 70.52%)d 0.00( 0.07%) 0.0000 0.5421 0.0136 0.0018 0.4071 -0.0153 -0.0852 -0.0057 -0.7293 0.0085 -0.0001 -0.0198 0.0049 0.0061 0.0170 ( 37.09%) 0.6090* H 9 s(100.00%) 1.0000 0.0019 53. (1.97513) BD ( 1) C 16- C 17 ( 52.04%) 0.7214* C 16 s( 32.56%)p 2.07( 67.39%)d 0.00( 0.05%) 0.0000 0.5706 0.0039 0.0003 0.4863 -0.0099 -0.1752 0.0030 0.6377 0.0011 -0.0058 0.0147 -0.0065 0.0078 0.0119 ( 47.96%) 0.6925* C 17 s( 33.49%)p 1.98( 66.44%)d 0.00( 0.07%) 0.0000 0.5787 -0.0036 -0.0025 -0.4843 -0.0159 0.1829 0.0041 -0.6294 0.0072 -0.0066 0.0183 -0.0076 0.0082 0.0142 54. (1.97665) BD ( 1) C 16- C 21 ( 51.96%) 0.7208* C 16 s( 33.35%)p 2.00( 66.60%)d 0.00( 0.05%) 0.0000 0.5775 0.0034 -0.0003 0.3055 -0.0096 -0.0229 0.0028 -0.7563 -0.0005 -0.0020 -0.0115 0.0005 0.0051 0.0178 ( 48.04%) 0.6931* C 21 s( 33.39%)p 1.99( 66.54%)d 0.00( 0.07%) 0.0000 0.5779 -0.0041 -0.0024 -0.3349 -0.0176 0.0358 0.0056 0.7427 -0.0037 -0.0022 -0.0138 0.0005 0.0055 0.0219 55. (1.98311) BD ( 1) C 17- C 18 ( 50.34%) 0.7095* C 17 s( 36.30%)p 1.75( 63.64%)d 0.00( 0.07%) 0.0000 0.6023 -0.0130 -0.0005 0.7639 0.0175 -0.2065 -0.0075 -0.0941 0.0321 -0.0112 -0.0083 0.0018 0.0196 -0.0085 ( 49.66%) 0.7047* C 18 s( 35.20%)p 1.84( 64.73%)d 0.00( 0.07%) 0.0000 0.5932 -0.0111 -0.0001 -0.7663 -0.0125 0.2028 0.0008 0.1319 0.0363 -0.0125 -0.0029 0.0003 0.0212 -0.0102 56. (1.63361) BD ( 2) C 17- C 18 ( 45.74%) 0.6763* C 17 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0006 0.0000 0.0000 0.2681 -0.0008 0.9603 -0.0035 0.0732 -0.0002 0.0182 -0.0023 -0.0139 0.0100 -0.0018 ( 54.26%) 0.7366* C 18 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0003 0.0001 0.0000 0.2671 -0.0028 0.9605 -0.0102 0.0734 -0.0010 -0.0167 -0.0048 -0.0118 -0.0111 -0.0016 57. (1.98233) BD ( 1) C 17- H 26 ( 63.73%) 0.7983* C 17 s( 30.13%)p 2.32( 69.80%)d 0.00( 0.07%) 0.0000 0.5488 0.0129 0.0023 -0.3292 0.0175 0.0332 -0.0038 0.7669 -0.0095 -0.0019 -0.0165 0.0013 0.0056 0.0206 ( 36.27%) 0.6023* H 26 s(100.00%) 1.0000 0.0020 58. (1.98344) BD ( 1) C 18- C 19 ( 50.03%) 0.7073* C 18 s( 34.21%)p 1.92( 65.72%)d 0.00( 0.07%) 0.0000 0.5849 -0.0081 -0.0004 0.3157 0.0368 -0.0311 -0.0101 -0.7450 -0.0019 -0.0018 -0.0121 0.0000 0.0047 0.0227 ( 49.97%) 0.7069* C 19 s( 35.23%)p 1.84( 64.70%)d 0.00( 0.07%) 0.0000 0.5935 -0.0080 -0.0009 -0.2869 0.0245 0.0218 -0.0088 0.7502 0.0252 -0.0023 -0.0159 0.0013 0.0061 0.0196 59. (1.98173) BD ( 1) C 18- H 25 ( 63.96%) 0.7998* C 18 s( 30.53%)p 2.27( 69.41%)d 0.00( 0.07%) 0.0000 0.5523 0.0151 0.0004 0.4892 -0.0107 -0.1857 0.0041 0.6480 -0.0145 -0.0068 0.0190 -0.0076 0.0084 0.0115 ( 36.04%) 0.6003* H 25 s(100.00%) 1.0000 0.0018 60. (1.98349) BD ( 1) C 19- C 20 ( 49.97%) 0.7069* C 19 s( 35.05%)p 1.85( 64.88%)d 0.00( 0.07%) 0.0000 0.5920 -0.0078 -0.0008 -0.4489 0.0181 0.1743 -0.0026 -0.6447 -0.0312 -0.0073 0.0193 -0.0077 0.0092 0.0106 ( 50.03%) 0.7073* C 20 s( 34.13%)p 1.93( 65.81%)d 0.00( 0.07%) 0.0000 0.5841 -0.0078 -0.0006 0.4727 0.0359 -0.1806 -0.0092 0.6329 -0.0087 -0.0061 0.0176 -0.0077 0.0074 0.0150 61. (1.98341) BD ( 1) C 19- H 24 ( 63.76%) 0.7985* C 19 s( 29.64%)p 2.37( 70.28%)d 0.00( 0.08%) 0.0000 0.5443 0.0126 0.0014 0.8019 -0.0174 -0.2139 0.0046 -0.1171 0.0026 -0.0121 -0.0062 0.0013 0.0210 -0.0111 ( 36.24%) 0.6020* H 24 s(100.00%) 1.0000 0.0018 62. (1.98287) BD ( 1) C 20- C 21 ( 49.59%) 0.7042* C 20 s( 35.39%)p 1.82( 64.54%)d 0.00( 0.07%) 0.0000 0.5948 -0.0114 -0.0002 -0.7704 -0.0203 0.2070 0.0080 0.0863 -0.0319 -0.0116 -0.0082 0.0016 0.0207 -0.0089 ( 50.41%) 0.7100* C 21 s( 36.34%)p 1.75( 63.60%)d 0.00( 0.06%) 0.0000 0.6027 -0.0121 -0.0004 0.7623 0.0109 -0.2005 -0.0004 -0.1154 -0.0348 -0.0118 -0.0019 0.0000 0.0202 -0.0097 63. (1.65385) BD ( 2) C 20- C 21 ( 53.42%) 0.7309* C 20 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0001 0.0001 0.0000 -0.2664 0.0029 -0.9606 0.0101 -0.0752 0.0008 0.0149 -0.0033 -0.0166 0.0074 -0.0022 ( 46.58%) 0.6825* C 21 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0021 0.0001 0.0000 -0.2658 0.0012 -0.9608 0.0033 -0.0752 0.0002 -0.0200 -0.0038 -0.0071 -0.0126 -0.0010 64. (1.98192) BD ( 1) C 20- H 23 ( 63.94%) 0.7996* C 20 s( 30.42%)p 2.28( 69.51%)d 0.00( 0.07%) 0.0000 0.5514 0.0150 0.0006 0.3309 -0.0073 -0.0319 0.0007 -0.7644 0.0170 -0.0020 -0.0153 0.0011 0.0055 0.0201 ( 36.06%) 0.6005* H 23 s(100.00%) 1.0000 0.0018 65. (1.98150) BD ( 1) C 21- H 22 ( 63.47%) 0.7967* C 21 s( 30.18%)p 2.31( 69.75%)d 0.00( 0.07%) 0.0000 0.5492 0.0124 0.0021 -0.4842 0.0191 0.1864 -0.0054 -0.6541 0.0040 -0.0069 0.0200 -0.0081 0.0082 0.0122 ( 36.53%) 0.6044* H 22 s(100.00%) 1.0000 0.0017 ---------------- non-Lewis ---------------------------------------------------- 66. (0.81228) LV ( 1) C 19 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0002 0.0000 0.0000 0.2669 -0.0023 0.9606 -0.0081 0.0740 -0.0006 -0.0185 -0.0006 0.0038 -0.0108 0.0004 67. (0.02089) BD*( 1) C 1- C 2 ( 50.23%) 0.7087* C 1 s( 33.81%)p 1.96( 66.11%)d 0.00( 0.07%) 0.0000 0.5815 -0.0054 -0.0008 -0.5678 -0.0045 0.1805 0.0006 -0.5533 0.0067 -0.0080 0.0207 -0.0081 0.0106 0.0071 ( 49.77%) -0.7055* C 2 s( 28.66%)p 2.49( 71.25%)d 0.00( 0.08%) 0.0000 0.5350 -0.0194 -0.0002 0.6139 0.0226 -0.2021 -0.0148 0.5423 0.0071 -0.0057 0.0240 -0.0072 0.0120 0.0050 68. (0.01941) BD*( 1) C 1- C 16 ( 50.75%) 0.7124* C 1 s( 37.67%)p 1.65( 62.26%)d 0.00( 0.07%) 0.0000 0.6136 -0.0142 -0.0034 0.7519 0.0114 -0.1588 -0.0057 -0.1784 0.0085 -0.0095 -0.0104 0.0018 0.0207 -0.0098 ( 49.25%) -0.7018* C 16 s( 34.02%)p 1.94( 65.93%)d 0.00( 0.05%) 0.0000 0.5832 -0.0085 -0.0001 -0.7757 -0.0006 0.2044 0.0005 0.1258 0.0029 -0.0098 -0.0067 0.0012 0.0183 -0.0084 69. (0.16635) BD*( 2) C 1- C 16 ( 63.62%) 0.7976* C 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 -0.0027 0.0060 -0.0004 0.2264 0.0039 0.9701 0.0043 0.0812 0.0027 0.0252 -0.0001 -0.0101 0.0121 -0.0020 ( 36.38%) -0.6032* C 16 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.01%) 0.0000 -0.0062 0.0000 0.0000 0.2606 0.0014 0.9627 0.0035 0.0713 0.0002 -0.0091 0.0000 0.0033 -0.0046 0.0005 70. (0.01223) BD*( 1) C 1- H 27 ( 35.67%) 0.5972* C 1 s( 28.48%)p 2.51( 71.43%)d 0.00( 0.09%) 0.0000 -0.5334 -0.0147 -0.0037 0.2450 -0.0048 0.0091 0.0007 -0.8088 0.0100 0.0015 0.0134 0.0010 -0.0040 -0.0263 ( 64.33%) -0.8021* H 27 s(100.00%) -1.0000 -0.0027 71. (0.03013) BD*( 1) C 2- C 3 ( 48.16%) 0.6940* C 2 s( 32.58%)p 2.07( 67.37%)d 0.00( 0.06%) 0.0000 -0.5706 0.0123 0.0009 0.7421 0.0117 0.3103 0.0043 -0.1618 0.0175 -0.0150 0.0085 0.0069 -0.0121 0.0083 ( 51.84%) -0.7200* C 3 s( 30.34%)p 2.29( 69.60%)d 0.00( 0.05%) 0.0000 -0.5508 0.0011 -0.0016 -0.7232 0.0141 -0.3960 -0.0004 0.1265 0.0065 -0.0166 0.0067 0.0006 -0.0123 0.0087 72. (0.08564) BD*( 1) C 2-Br 14 ( 53.63%) 0.7323* C 2 s( 11.34%)p 7.80( 88.54%)d 0.01( 0.12%) 0.0000 0.3344 0.0401 -0.0003 -0.1009 -0.0056 0.9251 -0.0222 0.1314 -0.0411 0.0045 0.0033 0.0165 -0.0251 -0.0152 ( 46.37%) -0.6810*Br 14 s( 8.74%)p10.40( 90.87%)d 0.04( 0.39%) 0.0000 0.0000 0.0000 -0.2939 0.0321 -0.0004 -0.0003 -0.0001 0.0000 0.0000 0.0644 -0.0013 0.0000 0.0000 -0.9413 -0.0377 0.0000 0.0000 -0.1302 -0.0118 0.0000 -0.0072 0.0000 0.0027 0.0000 0.0154 0.0000 -0.0525 0.0000 -0.0292 73. (0.01570) BD*( 1) C 2- H 15 ( 34.60%) 0.5882* C 2 s( 27.56%)p 2.63( 72.35%)d 0.00( 0.08%) 0.0000 -0.5250 -0.0037 -0.0011 -0.2460 0.0101 0.0469 -0.0101 0.8128 -0.0016 0.0013 0.0145 -0.0033 -0.0045 -0.0240 ( 65.40%) -0.8087* H 15 s(100.00%) -1.0000 -0.0033 74. (0.02313) BD*( 1) C 3- C 4 ( 48.47%) 0.6962* C 3 s( 34.69%)p 1.88( 65.26%)d 0.00( 0.05%) 0.0000 -0.5890 0.0008 0.0009 0.3716 -0.0009 -0.0868 -0.0077 -0.7120 -0.0074 -0.0013 0.0148 -0.0053 -0.0046 -0.0153 ( 51.53%) -0.7178* C 4 s( 34.70%)p 1.88( 65.23%)d 0.00( 0.07%) 0.0000 -0.5890 0.0057 0.0024 -0.4129 -0.0150 0.0712 -0.0123 0.6902 0.0018 -0.0007 0.0181 -0.0068 -0.0058 -0.0167 75. (0.02133) BD*( 1) C 3- C 8 ( 48.35%) 0.6954* C 3 s( 34.90%)p 1.86( 65.05%)d 0.00( 0.05%) 0.0000 -0.5908 0.0006 0.0008 0.3062 -0.0040 0.4522 0.0028 0.5934 0.0096 -0.0095 -0.0073 -0.0173 0.0019 -0.0074 ( 51.65%) -0.7186* C 8 s( 34.91%)p 1.86( 65.03%)d 0.00( 0.07%) 0.0000 -0.5908 0.0065 0.0022 -0.3164 -0.0182 -0.4880 -0.0098 -0.5581 0.0064 -0.0112 -0.0091 -0.0197 0.0028 -0.0088 76. (0.37126) BD*( 2) C 3- C 8 ( 46.97%) 0.6854* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0000 -0.0026 -0.0036 -0.0003 -0.4945 0.0055 0.7942 -0.0031 -0.3527 0.0044 -0.0006 0.0073 -0.0030 0.0116 0.0059 ( 53.03%) -0.7282* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0062 0.0003 0.0000 -0.5097 0.0007 0.7718 -0.0015 -0.3794 0.0007 -0.0047 -0.0099 0.0121 -0.0064 -0.0126 77. (0.01319) BD*( 1) C 4- C 5 ( 49.41%) 0.7029* C 4 s( 35.89%)p 1.78( 64.05%)d 0.00( 0.06%) 0.0000 -0.5990 0.0119 0.0001 0.6890 0.0146 0.3813 -0.0054 -0.1381 -0.0330 -0.0201 0.0044 -0.0003 -0.0104 0.0097 ( 50.59%) -0.7113* C 5 s( 35.24%)p 1.84( 64.70%)d 0.00( 0.07%) 0.0000 -0.5935 0.0100 0.0002 -0.6882 -0.0126 -0.4007 -0.0218 0.1068 -0.0280 -0.0192 0.0084 0.0018 -0.0119 0.0090 78. (0.29644) BD*( 2) C 4- C 5 ( 50.07%) 0.7076* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0032 0.0021 -0.0003 0.5067 -0.0060 -0.7710 0.0048 0.3852 -0.0029 0.0047 -0.0091 0.0006 -0.0173 -0.0054 ( 49.93%) -0.7066* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0019 0.0005 -0.0001 0.5077 -0.0059 -0.7740 0.0086 0.3775 -0.0043 -0.0105 -0.0007 0.0121 0.0115 -0.0088 79. (0.01285) BD*( 1) C 4- H 13 ( 37.12%) 0.6093* C 4 s( 29.32%)p 2.41( 70.60%)d 0.00( 0.08%) 0.0000 -0.5413 -0.0139 -0.0019 -0.3110 0.0172 -0.5043 0.0094 -0.5955 0.0021 -0.0119 -0.0106 -0.0208 0.0043 -0.0069 ( 62.88%) -0.7930* H 13 s(100.00%) -1.0000 -0.0022 80. (0.01425) BD*( 1) C 5- C 6 ( 49.90%) 0.7064* C 5 s( 35.15%)p 1.84( 64.79%)d 0.00( 0.06%) 0.0000 -0.5928 0.0077 0.0009 0.3178 0.0325 0.4805 0.0170 0.5609 -0.0084 -0.0105 -0.0087 -0.0192 0.0032 -0.0089 ( 50.10%) -0.7078* C 6 s( 35.13%)p 1.84( 64.81%)d 0.00( 0.07%) 0.0000 -0.5926 0.0080 0.0006 -0.2896 0.0194 -0.4648 -0.0022 -0.5889 -0.0313 -0.0129 -0.0103 -0.0186 0.0025 -0.0060 81. (0.01141) BD*( 1) C 5- H 12 ( 37.06%) 0.6088* C 5 s( 29.55%)p 2.38( 70.37%)d 0.00( 0.07%) 0.0000 -0.5435 -0.0140 -0.0009 0.4071 -0.0073 -0.0893 0.0024 -0.7279 0.0145 0.0005 0.0193 -0.0056 -0.0057 -0.0170 ( 62.94%) -0.7933* H 12 s(100.00%) -1.0000 -0.0016 82. (0.01407) BD*( 1) C 6- C 7 ( 50.08%) 0.7077* C 6 s( 35.27%)p 1.83( 64.66%)d 0.00( 0.07%) 0.0000 0.5938 -0.0084 -0.0006 0.3711 -0.0157 -0.0923 -0.0221 -0.7064 -0.0253 0.0014 -0.0192 0.0043 0.0065 0.0152 ( 49.92%) -0.7065* C 7 s( 35.27%)p 1.83( 64.66%)d 0.00( 0.06%) 0.0000 0.5939 -0.0082 -0.0007 -0.3991 -0.0323 0.0627 -0.0193 0.6943 0.0037 0.0004 -0.0170 0.0066 0.0048 0.0171 83. (0.30579) BD*( 2) C 6- C 7 ( 50.87%) 0.7132* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0009 -0.0003 0.0001 -0.5065 0.0067 0.7797 -0.0104 -0.3672 0.0048 0.0107 -0.0001 -0.0117 -0.0133 0.0077 ( 49.13%) -0.7009* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0008 -0.0002 0.0000 -0.5083 0.0069 0.7803 -0.0108 -0.3634 0.0050 -0.0042 -0.0100 0.0116 -0.0077 -0.0122 84. (0.01148) BD*( 1) C 6- H 11 ( 37.14%) 0.6094* C 6 s( 29.53%)p 2.38( 70.39%)d 0.00( 0.07%) 0.0000 -0.5433 -0.0131 -0.0010 0.7214 -0.0136 0.4078 -0.0076 -0.1306 0.0025 -0.0204 0.0068 0.0021 -0.0121 0.0112 ( 62.86%) -0.7929* H 11 s(100.00%) -1.0000 -0.0016 85. (0.01283) BD*( 1) C 7- C 8 ( 50.51%) 0.7107* C 7 s( 35.09%)p 1.85( 64.85%)d 0.00( 0.07%) 0.0000 0.5923 -0.0092 -0.0003 0.6923 0.0162 0.3840 -0.0048 -0.1426 -0.0332 0.0205 -0.0051 -0.0001 0.0109 -0.0100 ( 49.49%) -0.7035* C 8 s( 35.60%)p 1.81( 64.33%)d 0.00( 0.06%) 0.0000 0.5966 -0.0107 -0.0002 -0.6877 -0.0104 -0.3973 -0.0208 0.1060 -0.0290 0.0186 -0.0087 -0.0018 0.0115 -0.0085 86. (0.01142) BD*( 1) C 7- H 10 ( 37.06%) 0.6088* C 7 s( 29.58%)p 2.38( 70.35%)d 0.00( 0.07%) 0.0000 -0.5437 -0.0138 -0.0008 0.3178 -0.0054 0.4884 -0.0091 0.6031 -0.0121 -0.0114 -0.0111 -0.0198 0.0035 -0.0081 ( 62.94%) -0.7933* H 10 s(100.00%) -1.0000 -0.0016 87. (0.01173) BD*( 1) C 8- H 9 ( 37.09%) 0.6090* C 8 s( 29.41%)p 2.40( 70.52%)d 0.00( 0.07%) 0.0000 -0.5421 -0.0136 -0.0018 -0.4071 0.0153 0.0852 0.0057 0.7293 -0.0085 0.0001 0.0198 -0.0049 -0.0061 -0.0170 ( 62.91%) -0.7932* H 9 s(100.00%) -1.0000 -0.0019 88. (0.02171) BD*( 1) C 16- C 17 ( 47.96%) 0.6925* C 16 s( 32.56%)p 2.07( 67.39%)d 0.00( 0.05%) 0.0000 -0.5706 -0.0039 -0.0003 -0.4863 0.0099 0.1752 -0.0030 -0.6377 -0.0011 0.0058 -0.0147 0.0065 -0.0078 -0.0119 ( 52.04%) -0.7214* C 17 s( 33.49%)p 1.98( 66.44%)d 0.00( 0.07%) 0.0000 -0.5787 0.0036 0.0025 0.4843 0.0159 -0.1829 -0.0041 0.6294 -0.0072 0.0066 -0.0183 0.0076 -0.0082 -0.0142 89. (0.02544) BD*( 1) C 16- C 21 ( 48.04%) 0.6931* C 16 s( 33.35%)p 2.00( 66.60%)d 0.00( 0.05%) 0.0000 -0.5775 -0.0034 0.0003 -0.3055 0.0096 0.0229 -0.0028 0.7563 0.0005 0.0020 0.0115 -0.0005 -0.0051 -0.0178 ( 51.96%) -0.7208* C 21 s( 33.39%)p 1.99( 66.54%)d 0.00( 0.07%) 0.0000 -0.5779 0.0041 0.0024 0.3349 0.0176 -0.0358 -0.0056 -0.7427 0.0037 0.0022 0.0138 -0.0005 -0.0055 -0.0219 90. (0.01155) BD*( 1) C 17- C 18 ( 49.66%) 0.7047* C 17 s( 36.30%)p 1.75( 63.64%)d 0.00( 0.07%) 0.0000 0.6023 -0.0130 -0.0005 0.7639 0.0175 -0.2065 -0.0075 -0.0941 0.0321 -0.0112 -0.0083 0.0018 0.0196 -0.0085 ( 50.34%) -0.7095* C 18 s( 35.20%)p 1.84( 64.73%)d 0.00( 0.07%) 0.0000 0.5932 -0.0111 -0.0001 -0.7663 -0.0125 0.2028 0.0008 0.1319 0.0363 -0.0125 -0.0029 0.0003 0.0212 -0.0102 91. (0.19355) BD*( 2) C 17- C 18 ( 54.26%) 0.7366* C 17 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0006 0.0000 0.0000 0.2681 -0.0008 0.9603 -0.0035 0.0732 -0.0002 0.0182 -0.0023 -0.0139 0.0100 -0.0018 ( 45.74%) -0.6763* C 18 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0003 0.0001 0.0000 0.2671 -0.0028 0.9605 -0.0102 0.0734 -0.0010 -0.0167 -0.0048 -0.0118 -0.0111 -0.0016 92. (0.01058) BD*( 1) C 17- H 26 ( 36.27%) 0.6023* C 17 s( 30.13%)p 2.32( 69.80%)d 0.00( 0.07%) 0.0000 -0.5488 -0.0129 -0.0023 0.3292 -0.0175 -0.0332 0.0038 -0.7669 0.0095 0.0019 0.0165 -0.0013 -0.0056 -0.0206 ( 63.73%) -0.7983* H 26 s(100.00%) -1.0000 -0.0020 93. (0.01382) BD*( 1) C 18- C 19 ( 49.97%) 0.7069* C 18 s( 34.21%)p 1.92( 65.72%)d 0.00( 0.07%) 0.0000 -0.5849 0.0081 0.0004 -0.3157 -0.0368 0.0311 0.0101 0.7450 0.0019 0.0018 0.0121 0.0000 -0.0047 -0.0227 ( 50.03%) -0.7073* C 19 s( 35.23%)p 1.84( 64.70%)d 0.00( 0.07%) 0.0000 -0.5935 0.0080 0.0009 0.2869 -0.0245 -0.0218 0.0088 -0.7502 -0.0252 0.0023 0.0159 -0.0013 -0.0061 -0.0196 94. (0.01169) BD*( 1) C 18- H 25 ( 36.04%) 0.6003* C 18 s( 30.53%)p 2.27( 69.41%)d 0.00( 0.07%) 0.0000 -0.5523 -0.0151 -0.0004 -0.4892 0.0107 0.1857 -0.0041 -0.6480 0.0145 0.0068 -0.0190 0.0076 -0.0084 -0.0115 ( 63.96%) -0.7998* H 25 s(100.00%) -1.0000 -0.0018 95. (0.01398) BD*( 1) C 19- C 20 ( 50.03%) 0.7073* C 19 s( 35.05%)p 1.85( 64.88%)d 0.00( 0.07%) 0.0000 0.5920 -0.0078 -0.0008 -0.4489 0.0181 0.1743 -0.0026 -0.6447 -0.0312 -0.0073 0.0193 -0.0077 0.0092 0.0106 ( 49.97%) -0.7069* C 20 s( 34.13%)p 1.93( 65.81%)d 0.00( 0.07%) 0.0000 0.5841 -0.0078 -0.0006 0.4727 0.0359 -0.1806 -0.0092 0.6329 -0.0087 -0.0061 0.0176 -0.0077 0.0074 0.0150 96. (0.01010) BD*( 1) C 19- H 24 ( 36.24%) 0.6020* C 19 s( 29.64%)p 2.37( 70.28%)d 0.00( 0.08%) 0.0000 -0.5443 -0.0126 -0.0014 -0.8019 0.0174 0.2139 -0.0046 0.1171 -0.0026 0.0121 0.0062 -0.0013 -0.0210 0.0111 ( 63.76%) -0.7985* H 24 s(100.00%) -1.0000 -0.0018 97. (0.01147) BD*( 1) C 20- C 21 ( 50.41%) 0.7100* C 20 s( 35.39%)p 1.82( 64.54%)d 0.00( 0.07%) 0.0000 -0.5948 0.0114 0.0002 0.7704 0.0203 -0.2070 -0.0080 -0.0863 0.0319 0.0116 0.0082 -0.0016 -0.0207 0.0089 ( 49.59%) -0.7042* C 21 s( 36.34%)p 1.75( 63.60%)d 0.00( 0.06%) 0.0000 -0.6027 0.0121 0.0004 -0.7623 -0.0109 0.2005 0.0004 0.1154 0.0348 0.0118 0.0019 0.0000 -0.0202 0.0097 98. (0.18435) BD*( 2) C 20- C 21 ( 46.58%) 0.6825* C 20 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0001 -0.0001 0.0000 0.2664 -0.0029 0.9606 -0.0101 0.0752 -0.0008 -0.0149 0.0033 0.0166 -0.0074 0.0022 ( 53.42%) -0.7309* C 21 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0021 -0.0001 0.0000 0.2658 -0.0012 0.9608 -0.0033 0.0752 -0.0002 0.0200 0.0038 0.0071 0.0126 0.0010 99. (0.01148) BD*( 1) C 20- H 23 ( 36.06%) 0.6005* C 20 s( 30.42%)p 2.28( 69.51%)d 0.00( 0.07%) 0.0000 -0.5514 -0.0150 -0.0006 -0.3309 0.0073 0.0319 -0.0007 0.7644 -0.0170 0.0020 0.0153 -0.0011 -0.0055 -0.0201 ( 63.94%) -0.7996* H 23 s(100.00%) -1.0000 -0.0018 100. (0.01121) BD*( 1) C 21- H 22 ( 36.53%) 0.6044* C 21 s( 30.18%)p 2.31( 69.75%)d 0.00( 0.07%) 0.0000 -0.5492 -0.0124 -0.0021 0.4842 -0.0191 -0.1864 0.0054 0.6541 -0.0040 0.0069 -0.0200 0.0081 -0.0082 -0.0122 ( 63.47%) -0.7967* H 22 s(100.00%) -1.0000 -0.0017 101. (0.00531) RY ( 1) C 1 s( 3.88%)p22.99( 89.24%)d 1.77( 6.88%) 0.0000 0.0041 0.1970 -0.0020 0.0075 0.0559 0.0011 0.1232 -0.0237 -0.9346 0.0482 -0.1850 0.0360 -0.0650 0.1635 102. (0.00288) RY ( 2) C 1 s( 3.50%)p27.26( 95.50%)d 0.29( 1.00%) 0.0000 -0.0006 0.1868 0.0110 -0.0002 -0.0621 0.0042 -0.9712 -0.0041 -0.0884 0.0401 0.0172 0.0868 -0.0240 0.0010 103. (0.00224) RY ( 3) C 1 s( 0.03%)p99.99( 93.45%)d99.99( 6.52%) 0.0000 0.0069 0.0126 -0.0114 0.0044 -0.9626 -0.0017 0.0704 0.0042 -0.0539 0.0861 -0.1095 0.0446 0.1493 -0.1466 104. (0.00089) RY ( 4) C 1 s( 39.38%)p 0.09( 3.40%)d 1.45( 57.22%) 0.0000 -0.0042 0.6183 -0.1073 0.0078 0.0479 -0.0235 0.1172 -0.0091 0.1313 0.4873 0.2927 -0.0052 0.4279 0.2568 105. (0.00073) RY ( 5) C 1 s( 47.10%)p 0.08( 3.88%)d 1.04( 49.02%) 0.0000 0.0059 0.6779 -0.1066 0.0133 -0.1011 0.0112 0.1022 -0.0062 0.1332 -0.5540 0.0188 -0.0996 -0.4119 -0.0580 106. (0.00013) RY ( 6) C 1 s( 14.29%)p 0.32( 4.59%)d 5.68( 81.12%) 0.0000 -0.0090 -0.1525 0.3458 0.0226 -0.2036 0.0031 -0.0318 -0.0081 0.0538 -0.1602 0.1919 -0.1737 -0.1319 0.8373 107. (0.00005) RY ( 7) C 1 s( 21.45%)p 0.02( 0.34%)d 3.65( 78.21%) 108. (0.00003) RY ( 8) C 1 s( 22.06%)p 0.11( 2.41%)d 3.42( 75.54%) 109. (0.00002) RY ( 9) C 1 s( 4.66%)p 1.40( 6.51%)d19.08( 88.83%) 110. (0.00001) RY (10) C 1 s( 43.68%)p 0.02( 0.98%)d 1.27( 55.34%) 111. (0.00680) RY ( 1) C 2 s( 0.08%)p99.99( 95.74%)d50.49( 4.17%) 0.0000 0.0194 -0.0145 -0.0154 -0.0148 -0.2674 0.0406 0.2999 0.0190 0.8909 -0.0197 -0.0794 -0.1370 0.0531 0.1160 112. (0.00435) RY ( 2) C 2 s( 0.03%)p99.99( 89.26%)d99.99( 10.70%) 0.0000 -0.0086 0.0157 0.0015 0.0264 -0.9083 -0.0197 -0.1684 0.0121 -0.1948 0.2922 0.0391 0.0527 -0.1240 0.0447 113. (0.00246) RY ( 3) C 2 s( 0.05%)p99.99( 80.20%)d99.99( 19.75%) 0.0000 0.0017 0.0211 -0.0025 0.0070 -0.0924 0.0065 0.8357 0.0231 -0.3072 0.0150 -0.0473 0.3048 0.2509 0.1980 114. (0.00124) RY ( 4) C 2 s( 43.20%)p 0.07( 2.92%)d 1.25( 53.88%) 0.0000 0.0083 0.6571 0.0105 0.0084 0.0383 -0.0453 0.1558 0.0184 -0.0310 -0.0907 -0.3108 -0.0318 -0.6558 0.0539 115. (0.00045) RY ( 5) C 2 s( 15.16%)p 0.64( 9.71%)d 4.96( 75.13%) 0.0000 -0.0033 0.3891 -0.0144 -0.0137 -0.1776 -0.0098 -0.2552 0.0064 -0.0083 -0.6722 0.1548 0.1401 0.3616 0.3537 116. (0.00023) RY ( 6) C 2 s( 0.61%)p24.89( 15.26%)d99.99( 84.13%) 0.0000 -0.0039 0.0645 -0.0443 -0.0026 0.1785 -0.0058 -0.2913 0.0100 0.1890 0.4024 -0.2892 0.6806 0.0744 0.3562 117. (0.00012) RY ( 7) C 2 s( 11.61%)p 0.10( 1.13%)d 7.52( 87.26%) 0.0000 -0.0042 0.3407 -0.0044 0.0213 -0.0454 -0.0008 -0.0667 0.0073 -0.0653 0.1734 -0.5836 -0.2694 0.5647 -0.3324 118. (0.00007) RY ( 8) C 2 s( 29.52%)p 0.09( 2.75%)d 2.29( 67.73%) 119. (0.00005) RY ( 9) C 2 s( 2.86%)p 1.13( 3.23%)d32.86( 93.91%) 120. (0.00001) RY (10) C 2 s( 96.72%)p 0.00( 0.28%)d 0.03( 2.99%) 121. (0.00541) RY ( 1) C 3 s( 0.17%)p99.99( 95.38%)d26.21( 4.45%) 0.0000 0.0046 0.0408 0.0035 0.0140 0.4491 0.0001 0.5039 -0.0080 0.7056 -0.0261 0.1515 0.1094 -0.0809 0.0484 122. (0.00448) RY ( 2) C 3 s( 5.88%)p14.90( 87.63%)d 1.10( 6.49%) 0.0000 -0.0006 0.2414 0.0232 0.0091 0.6221 0.0085 0.2845 0.0026 -0.6389 -0.1366 -0.0458 0.0552 -0.0776 0.1871 123. (0.00271) RY ( 3) C 3 s( 0.41%)p99.99( 96.55%)d 7.46( 3.04%) 0.0000 -0.0064 0.0633 -0.0050 -0.0108 -0.5673 0.0011 0.7785 -0.0058 -0.1934 0.1064 -0.0376 -0.0434 -0.1253 -0.0092 124. (0.00078) RY ( 4) C 3 s( 0.42%)p 0.13( 0.05%)d99.99( 99.53%) 0.0000 -0.0006 0.0648 -0.0012 0.0055 -0.0194 -0.0100 0.0041 0.0035 -0.0005 0.2319 0.4644 -0.5387 0.3494 0.5600 125. (0.00046) RY ( 5) C 3 s( 79.87%)p 0.04( 2.92%)d 0.22( 17.22%) 0.0000 -0.0007 0.8900 -0.0811 -0.0057 -0.1069 -0.0031 -0.0626 -0.0014 0.1173 -0.0284 -0.0623 0.0686 0.3523 -0.1967 126. (0.00017) RY ( 6) C 3 s( 4.97%)p 0.60( 2.99%)d18.53( 92.04%) 0.0000 0.0041 0.1624 -0.1525 -0.0042 0.0327 0.0097 -0.1166 0.0173 -0.1220 0.4056 0.6510 0.1242 -0.4671 -0.3139 127. (0.00015) RY ( 7) C 3 s( 10.08%)p 0.49( 4.94%)d 8.43( 84.97%) 0.0000 0.0017 0.2959 0.1151 0.0001 -0.0010 0.0052 -0.1556 -0.0106 0.1583 0.2373 -0.4378 -0.3464 -0.6298 0.2918 128. (0.00006) RY ( 8) C 3 s( 82.67%)p 0.02( 1.86%)d 0.19( 15.47%) 129. (0.00003) RY ( 9) C 3 s( 12.41%)p 0.59( 7.33%)d 6.47( 80.26%) 130. (0.00002) RY (10) C 3 s( 3.19%)p 0.14( 0.45%)d30.22( 96.36%) 131. (0.00448) RY ( 1) C 4 s( 0.24%)p99.99( 93.01%)d28.73( 6.76%) 0.0000 0.0081 0.0474 -0.0060 -0.0134 -0.4757 -0.0175 -0.6010 -0.0222 -0.5845 0.0263 0.1780 0.1582 -0.0940 0.0360 132. (0.00244) RY ( 2) C 4 s( 0.83%)p99.99( 96.73%)d 2.92( 2.44%) 0.0000 -0.0170 0.0823 -0.0358 0.0199 -0.6920 0.0058 -0.1375 -0.0187 0.6846 -0.0954 -0.0914 -0.0007 -0.0018 0.0833 133. (0.00071) RY ( 3) C 4 s( 0.07%)p99.99( 43.47%)d99.99( 56.46%) 0.0000 -0.0015 0.0246 -0.0101 -0.0067 -0.3511 0.0075 0.5019 -0.0040 -0.2438 0.3659 0.0365 -0.4430 -0.3483 0.3344 134. (0.00049) RY ( 4) C 4 s( 1.98%)p24.76( 49.09%)d24.68( 48.93%) 0.0000 -0.0012 0.1331 -0.0461 -0.0011 -0.3460 -0.0060 0.5438 0.0023 -0.2745 -0.3226 0.0884 0.2716 0.5355 -0.1298 135. (0.00017) RY ( 5) C 4 s( 92.88%)p 0.03( 2.37%)d 0.05( 4.75%) 0.0000 0.0059 0.9344 -0.2360 -0.0161 0.1436 -0.0078 -0.0452 -0.0043 -0.0266 -0.0765 -0.1520 -0.0306 -0.1185 0.0595 136. (0.00009) RY ( 6) C 4 s( 5.49%)p 0.28( 1.51%)d16.94( 93.00%) 137. (0.00004) RY ( 7) C 4 s( 64.50%)p 0.04( 2.74%)d 0.51( 32.76%) 138. (0.00003) RY ( 8) C 4 s( 31.00%)p 0.14( 4.27%)d 2.09( 64.72%) 139. (0.00001) RY ( 9) C 4 s( 2.66%)p 2.10( 5.59%)d34.43( 91.75%) 140. (0.00000) RY (10) C 4 s( 0.41%)p 3.34( 1.38%)d99.99( 98.20%) 141. (0.00488) RY ( 1) C 5 s( 0.12%)p99.99( 92.90%)d58.25( 6.98%) 0.0000 -0.0140 0.0285 -0.0138 -0.0179 -0.4352 0.0029 0.1303 0.0298 0.8494 0.1126 0.1800 0.0201 -0.0235 -0.1542 142. (0.00252) RY ( 2) C 5 s( 0.34%)p99.99( 98.64%)d 2.96( 1.02%) 0.0000 -0.0007 0.0586 -0.0001 0.0297 -0.7166 0.0260 -0.6275 0.0129 -0.2782 0.0312 -0.0322 -0.0534 0.0434 -0.0584 143. (0.00060) RY ( 3) C 5 s( 0.06%)p99.99( 14.18%)d99.99( 85.77%) 0.0000 0.0003 0.0238 -0.0010 -0.0032 0.1984 0.0044 -0.2839 -0.0030 0.1475 -0.2582 0.3807 0.0208 0.7884 0.1551 144. (0.00037) RY ( 4) C 5 s( 0.15%)p99.99( 76.06%)d99.99( 23.79%) 0.0000 0.0002 0.0384 -0.0023 0.0040 0.4540 -0.0063 -0.6662 0.0020 0.3326 -0.0450 -0.2372 0.2090 -0.2748 -0.2459 145. (0.00018) RY ( 5) C 5 s( 85.63%)p 0.00( 0.25%)d 0.16( 14.12%) 0.0000 0.0035 0.9109 -0.1630 0.0164 -0.0039 0.0048 0.0395 -0.0133 -0.0210 -0.1297 0.1382 0.1697 -0.1658 0.2213 146. (0.00011) RY ( 6) C 5 s( 13.12%)p 0.10( 1.35%)d 6.52( 85.53%) 0.0000 0.0024 0.3596 -0.0438 -0.0171 0.0816 -0.0184 0.0737 -0.0149 0.0227 0.1814 -0.4206 -0.5529 0.3583 -0.4597 147. (0.00004) RY ( 7) C 5 s( 96.28%)p 0.00( 0.05%)d 0.04( 3.67%) 148. (0.00000) RY ( 8) C 5 s( 0.10%)p61.06( 6.15%)d99.99( 93.75%) 149. (0.00000) RY ( 9) C 5 s( 0.69%)p12.92( 8.86%)d99.99( 90.45%) 150. (0.00000) RY (10) C 5 s( 3.58%)p 0.49( 1.75%)d26.47( 94.68%) 151. (0.00459) RY ( 1) C 6 s( 0.22%)p99.99( 92.16%)d34.45( 7.62%) 0.0000 -0.0136 0.0419 -0.0164 -0.0292 -0.8267 -0.0164 -0.4655 0.0053 0.1427 -0.1398 0.0318 0.1071 -0.0979 0.1860 152. (0.00220) RY ( 2) C 6 s( 0.00%)p 1.00( 98.91%)d 0.01( 1.09%) 0.0000 0.0002 0.0025 0.0006 0.0022 -0.0627 -0.0160 0.3911 -0.0373 0.9114 -0.0341 -0.0846 -0.0379 0.0238 0.0233 153. (0.00061) RY ( 3) C 6 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 0.0000 0.0000 0.0019 0.0011 0.0049 -0.0275 -0.0076 0.0463 0.0035 -0.0173 0.2501 0.4388 -0.5733 0.2609 0.5872 154. (0.00036) RY ( 4) C 6 s( 0.00%)p 1.00( 88.94%)d 0.12( 11.06%) 0.0000 0.0000 -0.0018 0.0023 0.0034 0.4747 -0.0053 -0.7361 0.0022 0.3495 -0.1223 0.1097 0.0656 0.2815 -0.0004 155. (0.00012) RY ( 5) C 6 s( 0.05%)p21.78( 1.15%)d99.99( 98.79%) 0.0000 0.0003 0.0230 -0.0013 0.0022 -0.0076 -0.0119 0.0450 -0.0280 0.0923 0.3102 0.7920 0.3779 -0.2466 -0.2467 156. (0.00010) RY ( 6) C 6 s( 97.50%)p 0.00( 0.10%)d 0.02( 2.40%) 0.0000 0.0059 0.9194 -0.3602 0.0157 0.0246 0.0090 0.0050 -0.0023 -0.0053 -0.0507 0.0132 -0.1116 -0.0141 -0.0926 157. (0.00004) RY ( 7) C 6 s( 98.30%)p 0.00( 0.04%)d 0.02( 1.66%) 158. (0.00000) RY ( 8) C 6 s( 0.56%)p13.63( 7.66%)d99.99( 91.77%) 159. (0.00000) RY ( 9) C 6 s( 3.35%)p 0.10( 0.34%)d28.78( 96.32%) 160. (0.00000) RY (10) C 6 s( 0.08%)p99.99( 10.54%)d99.99( 89.37%) 161. (0.00474) RY ( 1) C 7 s( 0.10%)p99.99( 92.71%)d69.34( 7.18%) 0.0000 -0.0138 0.0259 -0.0132 -0.0138 -0.3453 -0.0203 -0.5535 -0.0242 -0.7074 -0.0307 -0.1873 -0.1592 0.0916 -0.0455 162. (0.00247) RY ( 2) C 7 s( 0.18%)p99.99( 98.80%)d 5.64( 1.02%) 0.0000 -0.0010 0.0425 -0.0014 0.0323 -0.7712 0.0095 -0.2455 -0.0243 0.5756 0.0545 0.0217 -0.0265 0.0225 -0.0745 163. (0.00057) RY ( 3) C 7 s( 0.00%)p 1.00( 4.18%)d22.91( 95.82%) 0.0000 0.0001 0.0050 -0.0002 -0.0053 -0.1052 0.0087 0.1591 -0.0042 -0.0730 0.4696 0.0049 -0.5285 -0.5713 0.3633 164. (0.00038) RY ( 4) C 7 s( 0.12%)p99.99( 85.20%)d99.99( 14.68%) 0.0000 0.0000 0.0333 -0.0082 0.0022 0.4771 -0.0032 -0.7186 0.0025 0.3287 0.1027 0.1719 -0.2190 0.0993 0.2210 165. (0.00015) RY ( 5) C 7 s( 78.94%)p 0.00( 0.11%)d 0.27( 20.95%) 0.0000 0.0038 0.8692 -0.1839 0.0166 -0.0142 0.0133 0.0209 0.0050 0.0042 -0.2829 -0.0941 0.1023 -0.1142 0.3116 166. (0.00011) RY ( 6) C 7 s( 19.90%)p 0.06( 1.27%)d 3.96( 78.83%) 0.0000 0.0029 0.4399 -0.0739 -0.0183 0.0765 -0.0013 0.0482 0.0221 -0.0610 0.4444 0.3126 -0.1795 0.1201 -0.6682 167. (0.00004) RY ( 7) C 7 s( 96.94%)p 0.00( 0.05%)d 0.03( 3.01%) 168. (0.00000) RY ( 8) C 7 s( 0.42%)p16.12( 6.71%)d99.99( 92.87%) 169. (0.00000) RY ( 9) C 7 s( 1.16%)p 6.17( 7.14%)d79.29( 91.70%) 170. (0.00000) RY (10) C 7 s( 2.31%)p 1.73( 4.00%)d40.50( 93.68%) 171. (0.00486) RY ( 1) C 8 s( 0.07%)p99.99( 93.36%)d95.85( 6.57%) 0.0000 0.0102 0.0241 -0.0012 -0.0168 -0.5736 0.0023 0.0459 0.0273 0.7755 -0.1153 -0.1693 -0.0206 0.0116 0.1524 172. (0.00216) RY ( 2) C 8 s( 0.40%)p99.99( 96.60%)d 7.57( 3.01%) 0.0000 -0.0146 0.0538 -0.0294 0.0196 -0.6545 0.0177 -0.5865 0.0104 -0.4391 -0.0290 0.1044 0.0914 -0.0846 0.0528 173. (0.00080) RY ( 3) C 8 s( 0.01%)p99.99( 36.77%)d99.99( 63.22%) 0.0000 -0.0001 0.0099 0.0031 -0.0044 0.2737 0.0086 -0.4928 -0.0016 0.2232 -0.1712 0.3345 -0.0898 0.6590 0.2206 174. (0.00043) RY ( 4) C 8 s( 0.33%)p99.99( 56.00%)d99.99( 43.67%) 0.0000 0.0000 0.0575 0.0025 0.0021 0.3534 -0.0010 -0.5977 0.0042 0.2788 0.2486 -0.2326 -0.1704 -0.5394 0.0293 175. (0.00019) RY ( 5) C 8 s( 96.17%)p 0.01( 0.99%)d 0.03( 2.84%) 0.0000 0.0050 0.9444 -0.2644 -0.0145 0.0539 -0.0049 0.0811 0.0102 0.0063 -0.0798 0.0972 0.0825 -0.0536 0.0537 176. (0.00008) RY ( 6) C 8 s( 6.56%)p 0.42( 2.74%)d13.83( 90.70%) 177. (0.00004) RY ( 7) C 8 s( 79.32%)p 0.02( 1.22%)d 0.25( 19.46%) 178. (0.00001) RY ( 8) C 8 s( 15.71%)p 0.27( 4.31%)d 5.09( 79.98%) 179. (0.00001) RY ( 9) C 8 s( 1.21%)p 2.76( 3.34%)d78.87( 95.45%) 180. (0.00000) RY (10) C 8 s( 0.29%)p16.54( 4.87%)d99.99( 94.83%) 181. (0.00087) RY ( 1) H 9 s(100.00%) -0.0019 1.0000 182. (0.00072) RY ( 1) H 10 s(100.00%) -0.0016 1.0000 183. (0.00071) RY ( 1) H 11 s(100.00%) -0.0016 1.0000 184. (0.00072) RY ( 1) H 12 s(100.00%) -0.0016 1.0000 185. (0.00118) RY ( 1) H 13 s(100.00%) -0.0022 1.0000 186. (0.00153) RY ( 1)Br 14 s( 7.80%)p 5.17( 40.34%)d 6.65( 51.86%) 0.0000 0.0000 0.0000 0.0109 0.2768 -0.0327 0.0133 -0.0001 0.0000 0.0000 -0.0061 0.2786 0.0000 0.0000 0.0450 -0.5086 0.0000 0.0000 0.0038 0.2549 0.0000 -0.3936 0.0000 0.0893 0.0000 -0.3687 0.0000 -0.2409 0.0000 -0.4022 187. (0.00096) RY ( 2)Br 14 s( 2.87%)p11.88( 34.08%)d21.99( 63.05%) 0.0000 0.0000 0.0000 0.0061 0.1400 -0.0945 0.0109 0.0009 0.0000 0.0000 0.0073 -0.4368 0.0000 0.0000 0.0284 -0.3832 0.0000 0.0000 0.0079 0.0479 0.0000 0.7255 0.0000 0.1146 0.0000 -0.0149 0.0000 -0.1436 0.0000 -0.2650 188. (0.00073) RY ( 3)Br 14 s( 7.94%)p 6.38( 50.69%)d 5.21( 41.36%) 0.0000 0.0000 0.0000 0.0091 0.2704 -0.0762 0.0214 0.0007 0.0000 0.0000 0.0010 0.1903 0.0000 0.0000 0.0425 -0.3836 0.0000 0.0000 0.0139 -0.5671 0.0000 -0.1035 0.0000 -0.0100 0.0000 0.6211 0.0000 -0.1179 0.0000 0.0559 189. (0.00018) RY ( 4)Br 14 s( 48.49%)p 0.57( 27.48%)d 0.50( 24.02%) 0.0000 0.0000 0.0000 0.0014 0.6571 0.2295 0.0186 0.0130 0.0000 0.0000 -0.0061 -0.4306 0.0000 0.0000 0.0112 0.0972 0.0000 0.0000 0.0085 0.2823 0.0000 -0.2122 0.0000 0.0857 0.0000 0.0968 0.0000 -0.1220 0.0000 0.4045 190. (0.00007) RY ( 5)Br 14 s( 7.45%)p 4.01( 29.88%)d 8.41( 62.67%) 191. (0.00006) RY ( 6)Br 14 s( 7.35%)p 4.07( 29.94%)d 8.53( 62.71%) 192. (0.00004) RY ( 7)Br 14 s( 4.68%)p 1.73( 8.09%)d18.63( 87.23%) 193. (0.00003) RY ( 8)Br 14 s( 17.46%)p 1.14( 19.88%)d 3.59( 62.66%) 194. (0.00002) RY ( 9)Br 14 s( 87.53%)p 0.09( 7.91%)d 0.05( 4.56%) 195. (0.00001) RY (10)Br 14 s( 12.95%)p 3.80( 49.28%)d 2.92( 37.77%) 196. (0.00000) RY (11)Br 14 s( 95.51%)p 0.03( 2.86%)d 0.02( 1.63%) 197. (0.00000) RY (12)Br 14 s( 99.89%)p 0.00( 0.09%)d 0.00( 0.03%) 198. (0.00133) RY ( 1) H 15 s(100.00%) -0.0033 1.0000 199. (0.00585) RY ( 1) C 16 s( 0.34%)p99.99( 94.82%)d14.17( 4.84%) 0.0000 -0.0059 0.0581 0.0001 -0.0099 -0.6135 0.0030 0.2216 -0.0016 -0.7229 0.0047 0.2043 -0.0577 -0.0357 0.0448 200. (0.00472) RY ( 2) C 16 s( 2.27%)p40.49( 91.86%)d 2.59( 5.87%) 0.0000 -0.0096 0.1496 -0.0146 -0.0099 -0.6857 0.0027 0.1619 0.0026 0.6496 0.0626 -0.0456 -0.0044 -0.1139 0.1993 201. (0.00063) RY ( 3) C 16 s( 0.02%)p14.81( 0.24%)d99.99( 99.75%) 0.0000 0.0000 0.0126 -0.0013 0.0005 -0.0113 0.0022 -0.0467 0.0001 -0.0066 -0.0600 -0.2699 -0.9439 -0.1224 -0.1228 202. (0.00039) RY ( 4) C 16 s( 16.17%)p 4.84( 78.28%)d 0.34( 5.55%) 0.0000 0.0021 0.4004 0.0371 -0.0055 -0.1600 0.0025 -0.8651 0.0021 -0.0935 -0.1248 -0.0157 0.0686 -0.1518 0.1092 203. (0.00030) RY ( 5) C 16 s( 59.79%)p 0.26( 15.49%)d 0.41( 24.73%) 0.0000 0.0035 0.7576 0.1546 -0.0095 0.2502 0.0046 0.2884 0.0067 -0.0946 0.4141 -0.1702 -0.0141 0.0133 0.2154 204. (0.00025) RY ( 6) C 16 s( 4.51%)p 2.28( 10.27%)d18.89( 85.22%) 0.0000 0.0017 0.2067 0.0488 -0.0049 0.1259 -0.0100 0.2932 0.0020 -0.0276 -0.7447 -0.1408 0.1340 -0.5075 0.0478 205. (0.00015) RY ( 7) C 16 s( 53.15%)p 0.03( 1.56%)d 0.85( 45.29%) 0.0000 -0.0027 -0.4082 0.6040 -0.0047 0.0007 0.0007 -0.0625 0.0102 -0.1077 0.1257 -0.3364 0.0370 -0.1685 0.5423 206. (0.00008) RY ( 8) C 16 s( 26.03%)p 0.15( 3.96%)d 2.69( 70.02%) 207. (0.00002) RY ( 9) C 16 s( 35.70%)p 0.10( 3.53%)d 1.70( 60.77%) 208. (0.00000) RY (10) C 16 s( 2.10%)p 0.04( 0.09%)d46.55( 97.80%) 209. (0.00479) RY ( 1) C 17 s( 0.33%)p99.99( 92.71%)d21.05( 6.96%) 0.0000 0.0076 0.0557 -0.0121 0.0138 0.5311 -0.0015 -0.0769 -0.0306 -0.7987 0.0513 -0.1821 0.0327 -0.0673 0.1681 210. (0.00233) RY ( 2) C 17 s( 1.44%)p66.27( 95.27%)d 2.29( 3.29%) 0.0000 -0.0180 0.1073 -0.0503 -0.0217 0.7805 0.0068 -0.2480 -0.0083 0.5305 0.0081 0.1531 -0.0511 -0.0652 0.0503 211. (0.00075) RY ( 3) C 17 s( 0.00%)p 1.00( 28.91%)d 2.46( 71.09%) 0.0000 0.0001 0.0042 -0.0007 0.0042 0.1231 0.0128 0.5219 0.0013 0.0364 -0.6548 -0.1399 -0.2952 -0.4170 -0.0398 212. (0.00028) RY ( 4) C 17 s( 0.00%)p 1.00( 59.98%)d 0.67( 40.02%) 0.0000 0.0000 0.0046 0.0006 0.0029 -0.2047 0.0119 -0.7445 0.0006 -0.0585 -0.5282 -0.0085 0.1818 -0.2958 0.0250 213. (0.00017) RY ( 5) C 17 s( 84.12%)p 0.04( 3.17%)d 0.15( 12.71%) 0.0000 0.0090 0.8902 -0.2208 0.0226 -0.1579 -0.0062 0.0425 -0.0033 -0.0659 0.0832 0.2724 -0.0787 -0.1665 0.1099 214. (0.00008) RY ( 6) C 17 s( 21.22%)p 0.08( 1.71%)d 3.63( 77.07%) 215. (0.00003) RY ( 7) C 17 s( 73.96%)p 0.03( 2.17%)d 0.32( 23.87%) 216. (0.00001) RY ( 8) C 17 s( 17.22%)p 0.27( 4.61%)d 4.54( 78.16%) 217. (0.00000) RY ( 9) C 17 s( 0.54%)p14.21( 7.68%)d99.99( 91.78%) 218. (0.00000) RY (10) C 17 s( 1.25%)p 3.20( 3.99%)d75.98( 94.76%) 219. (0.00484) RY ( 1) C 18 s( 0.03%)p99.99( 92.75%)d99.99( 7.21%) 0.0000 0.0134 -0.0053 0.0100 -0.0216 -0.5469 0.0081 0.2094 -0.0292 -0.7637 -0.0099 0.2496 -0.0758 -0.0217 0.0593 220. (0.00253) RY ( 2) C 18 s( 0.17%)p99.99( 98.92%)d 5.48( 0.91%) 0.0000 0.0007 0.0398 0.0085 -0.0326 0.7722 0.0068 -0.1727 0.0256 -0.6011 -0.0275 0.0206 0.0035 0.0377 -0.0805 221. (0.00034) RY ( 3) C 18 s( 0.05%)p88.45( 4.86%)d99.99( 95.09%) 0.0000 0.0000 0.0232 -0.0036 -0.0020 -0.0619 -0.0064 -0.2111 -0.0009 -0.0125 -0.5993 0.1407 0.6877 -0.3006 0.0926 222. (0.00030) RY ( 4) C 18 s( 0.01%)p99.99( 84.99%)d99.99( 15.00%) 0.0000 -0.0001 0.0090 -0.0048 0.0004 0.2471 0.0011 0.8857 -0.0002 0.0661 -0.3248 -0.0446 -0.0626 -0.1960 -0.0148 223. (0.00016) RY ( 5) C 18 s( 57.73%)p 0.00( 0.18%)d 0.73( 42.09%) 0.0000 0.0035 0.7526 -0.1038 -0.0256 0.0303 0.0070 -0.0075 0.0004 -0.0114 0.2006 -0.0986 -0.0336 -0.3015 0.5281 224. (0.00010) RY ( 6) C 18 s( 41.02%)p 0.02( 1.02%)d 1.41( 57.96%) 225. (0.00005) RY ( 7) C 18 s( 97.39%)p 0.00( 0.10%)d 0.03( 2.51%) 226. (0.00000) RY ( 8) C 18 s( 1.39%)p 4.74( 6.59%)d66.18( 92.02%) 227. (0.00000) RY ( 9) C 18 s( 0.05%)p99.99( 9.91%)d99.99( 90.04%) 228. (0.00000) RY (10) C 18 s( 2.22%)p 0.40( 0.88%)d43.66( 96.90%) 229. (0.00475) RY ( 1) C 19 s( 0.35%)p99.99( 91.79%)d22.32( 7.86%) 0.0000 -0.0144 0.0546 -0.0184 0.0358 0.9166 -0.0095 -0.2442 -0.0052 -0.1295 0.0780 0.0709 -0.0362 -0.1408 0.2154 230. (0.00208) RY ( 2) C 19 s( 0.00%)p 1.00( 98.74%)d 0.01( 1.26%) 0.0000 -0.0001 0.0052 -0.0018 -0.0045 0.1092 0.0040 -0.1091 -0.0366 0.9809 -0.0147 0.1040 -0.0260 0.0098 -0.0272 231. (0.00057) RY ( 3) C 19 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 0.0000 0.0000 -0.0002 0.0007 -0.0001 -0.0058 -0.0006 -0.0202 0.0000 -0.0021 0.0865 0.2723 0.9398 0.1363 0.1268 232. (0.00018) RY ( 4) C 19 s( 0.00%)p 1.00( 85.30%)d 0.17( 14.70%) 0.0000 0.0001 0.0039 0.0020 0.0000 -0.2458 0.0005 -0.8874 0.0000 -0.0708 0.3252 0.0011 -0.0767 0.1877 -0.0117 233. (0.00014) RY ( 5) C 19 s( 0.69%)p 1.92( 1.33%)d99.99( 97.97%) 0.0000 0.0007 0.0777 -0.0303 0.0021 -0.0179 -0.0030 0.0082 0.0309 -0.1095 -0.1267 0.9179 -0.2320 0.0763 -0.2478 234. (0.00011) RY ( 6) C 19 s( 95.06%)p 0.00( 0.09%)d 0.05( 4.86%) 0.0000 0.0064 0.8567 -0.4653 -0.0169 -0.0218 0.0046 0.0077 0.0001 0.0073 0.0468 -0.1048 0.0589 -0.0687 -0.1649 235. (0.00003) RY ( 7) C 19 s( 96.37%)p 0.00( 0.32%)d 0.03( 3.30%) 236. (0.00000) RY ( 8) C 19 s( 1.81%)p 3.93( 7.11%)d50.39( 91.08%) 237. (0.00000) RY ( 9) C 19 s( 3.57%)p 1.82( 6.50%)d25.21( 89.94%) 238. (0.00000) RY (10) C 19 s( 2.22%)p 4.05( 8.97%)d40.07( 88.82%) 239. (0.00495) RY ( 1) C 20 s( 0.04%)p99.99( 92.96%)d99.99( 7.00%) 0.0000 0.0137 -0.0120 0.0101 -0.0148 -0.3485 0.0013 0.0266 0.0341 0.8978 0.0502 -0.1898 0.0360 -0.0567 0.1642 240. (0.00255) RY ( 2) C 20 s( 0.22%)p99.99( 98.86%)d 4.21( 0.92%) 0.0000 0.0010 0.0461 0.0076 -0.0370 0.8864 0.0116 -0.2747 -0.0159 0.3544 -0.0142 -0.0575 0.0219 0.0343 -0.0637 241. (0.00036) RY ( 3) C 20 s( 0.02%)p99.99( 7.97%)d99.99( 92.01%) 0.0000 0.0001 0.0138 -0.0042 0.0019 0.0744 0.0076 0.2713 0.0009 0.0213 0.6788 0.1934 0.4650 0.4486 0.0675 242. (0.00029) RY ( 4) C 20 s( 0.02%)p99.99( 82.00%)d99.99( 17.99%) 0.0000 0.0000 0.0122 -0.0043 0.0001 -0.2434 -0.0006 -0.8694 0.0003 -0.0692 0.3469 -0.0147 -0.1397 0.1984 -0.0201 243. (0.00018) RY ( 5) C 20 s( 68.51%)p 0.00( 0.09%)d 0.46( 31.40%) 0.0000 0.0039 0.8179 -0.1269 -0.0229 0.0155 0.0057 -0.0016 0.0092 0.0054 0.0998 0.3232 -0.1252 -0.2420 0.3540 244. (0.00010) RY ( 6) C 20 s( 30.24%)p 0.04( 1.15%)d 2.27( 68.61%) 245. (0.00004) RY ( 7) C 20 s( 96.62%)p 0.00( 0.13%)d 0.03( 3.25%) 246. (0.00000) RY ( 8) C 20 s( 1.66%)p 3.98( 6.60%)d55.30( 91.74%) 247. (0.00000) RY ( 9) C 20 s( 0.42%)p20.19( 8.43%)d99.99( 91.15%) 248. (0.00000) RY (10) C 20 s( 2.31%)p 0.88( 2.03%)d41.32( 95.65%) 249. (0.00428) RY ( 1) C 21 s( 0.18%)p99.99( 91.97%)d43.32( 7.85%) 0.0000 0.0097 0.0411 -0.0054 0.0205 0.6012 -0.0075 -0.2143 0.0252 0.7150 -0.0110 0.2624 -0.0796 -0.0187 0.0532 250. (0.00224) RY ( 2) C 21 s( 1.46%)p65.81( 96.01%)d 1.74( 2.53%) 0.0000 -0.0176 0.1088 -0.0494 -0.0167 0.7239 0.0036 -0.1486 0.0175 -0.6429 0.0470 -0.0685 0.0124 -0.0704 0.1153 251. (0.00073) RY ( 3) C 21 s( 0.00%)p 1.00( 39.85%)d 1.51( 60.15%) 0.0000 0.0003 0.0022 0.0019 -0.0034 -0.1641 -0.0115 -0.6076 -0.0005 -0.0472 0.5208 -0.0887 -0.4987 0.2627 -0.0686 252. (0.00030) RY ( 4) C 21 s( 0.25%)p99.99( 51.62%)d99.99( 48.13%) 0.0000 0.0002 0.0493 -0.0088 0.0038 -0.1916 0.0122 -0.6904 0.0020 -0.0510 -0.5973 -0.0092 0.1102 -0.3351 0.0000 253. (0.00017) RY ( 5) C 21 s( 91.55%)p 0.03( 2.50%)d 0.06( 5.94%) 0.0000 0.0078 0.9315 -0.2187 0.0196 -0.1169 -0.0059 0.0598 0.0003 0.0858 0.1218 -0.0955 0.0156 -0.1359 0.1294 254. (0.00008) RY ( 6) C 21 s( 15.45%)p 0.12( 1.84%)d 5.35( 82.71%) 255. (0.00003) RY ( 7) C 21 s( 65.01%)p 0.05( 3.06%)d 0.49( 31.93%) 256. (0.00001) RY ( 8) C 21 s( 24.39%)p 0.20( 4.90%)d 2.90( 70.71%) 257. (0.00001) RY ( 9) C 21 s( 0.22%)p38.29( 8.42%)d99.99( 91.36%) 258. (0.00000) RY (10) C 21 s( 1.58%)p 0.01( 0.02%)d62.22( 98.40%) 259. (0.00080) RY ( 1) H 22 s(100.00%) -0.0017 1.0000 260. (0.00063) RY ( 1) H 23 s(100.00%) -0.0018 1.0000 261. (0.00064) RY ( 1) H 24 s(100.00%) -0.0018 1.0000 262. (0.00063) RY ( 1) H 25 s(100.00%) -0.0018 1.0000 263. (0.00083) RY ( 1) H 26 s(100.00%) -0.0020 1.0000 264. (0.00122) RY ( 1) H 27 s(100.00%) -0.0027 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 =============================================================================== 30. LP ( 2)Br 14 -- -- 137.1 12.6 -- -- -- -- 31. LP ( 3)Br 14 -- -- 130.9 176.6 -- -- -- -- 32. BD ( 1) C 1- C 2 131.1 162.8 133.0 161.9 2.0 -- -- -- 33. BD ( 1) C 1- C 16 100.9 346.5 103.1 348.0 2.6 80.2 165.4 1.6 34. BD ( 2) C 1- C 16 100.9 346.5 94.9 258.0 87.7 93.9 254.3 88.5 36. BD ( 1) C 2- C 3 80.1 206.5 78.7 203.2 3.5 99.6 28.8 2.4 37. BD ( 1) C 2-Br 14 79.8 91.0 82.1 95.1 4.7 98.2 274.0 3.6 39. BD ( 1) C 3- C 4 29.5 168.5 28.2 166.7 1.6 149.3 349.4 1.2 40. BD ( 1) C 3- C 8 135.8 236.7 137.7 236.5 2.0 45.6 57.4 1.5 41. BD ( 2) C 3- C 8 135.8 236.7 70.1 301.5 88.0 66.8 303.8 88.1 42. BD ( 1) C 4- C 5 81.3 209.6 80.0 208.9 1.5 97.4 30.3 1.5 43. BD ( 2) C 4- C 5 81.3 209.6 67.5 302.4 89.2 68.2 304.0 89.2 45. BD ( 1) C 5- C 6 135.7 237.2 134.1 236.4 1.7 42.8 58.2 1.6 47. BD ( 1) C 6- C 7 150.7 348.6 151.7 345.8 1.6 30.3 171.3 1.7 48. BD ( 2) C 6- C 7 150.7 348.6 112.1 122.4 89.2 68.0 303.2 89.5 50. BD ( 1) C 7- C 8 99.0 29.6 100.4 29.0 1.5 82.5 210.1 1.6 54. BD ( 1) C 16- C 21 157.2 354.7 158.7 356.1 1.6 -- -- -- 55. BD ( 1) C 17- C 18 98.0 345.0 96.4 344.9 1.6 80.5 165.2 1.5 56. BD ( 2) C 17- C 18 98.0 345.0 94.6 255.1 89.2 86.2 75.2 89.3 58. BD ( 1) C 18- C 19 158.3 355.2 156.9 354.4 1.5 20.5 175.9 1.2 60. BD ( 1) C 19- C 20 142.6 158.9 143.7 158.7 1.1 38.8 339.1 1.4 62. BD ( 1) C 20- C 21 82.7 165.1 84.0 165.0 1.3 98.6 345.3 1.3 63. BD ( 2) C 20- C 21 82.7 165.1 85.2 75.1 89.4 94.1 255.4 89.2 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 30. LP ( 2)Br 14 71. BD*( 1) C 2- C 3 1.73 0.70 0.031 30. LP ( 2)Br 14 73. BD*( 1) C 2- H 15 1.17 0.76 0.027 31. LP ( 3)Br 14 67. BD*( 1) C 1- C 2 0.92 0.69 0.022 31. LP ( 3)Br 14 69. BD*( 2) C 1- C 16 5.33 0.28 0.035 31. LP ( 3)Br 14 72. BD*( 1) C 2-Br 14 1.77 0.30 0.021 32. BD ( 1) C 1- C 2 68. BD*( 1) C 1- C 16 1.18 1.16 0.033 32. BD ( 1) C 1- C 2 71. BD*( 1) C 2- C 3 1.06 1.03 0.029 32. BD ( 1) C 1- C 2 73. BD*( 1) C 2- H 15 0.62 1.09 0.023 32. BD ( 1) C 1- C 2 75. BD*( 1) C 3- C 8 0.75 1.20 0.027 32. BD ( 1) C 1- C 2 76. BD*( 2) C 3- C 8 1.70 0.66 0.030 32. BD ( 1) C 1- C 2 88. BD*( 1) C 16- C 17 2.00 1.12 0.042 32. BD ( 1) C 1- C 2 121. RY ( 1) C 3 0.66 1.75 0.030 32. BD ( 1) C 1- C 2 123. RY ( 3) C 3 0.99 1.39 0.033 32. BD ( 1) C 1- C 2 199. RY ( 1) C 16 1.88 1.84 0.053 32. BD ( 1) C 1- C 2 200. RY ( 2) C 16 1.05 1.89 0.040 33. BD ( 1) C 1- C 16 67. BD*( 1) C 1- C 2 1.03 1.05 0.029 33. BD ( 1) C 1- C 16 70. BD*( 1) C 1- H 27 0.68 1.10 0.024 33. BD ( 1) C 1- C 16 71. BD*( 1) C 2- C 3 0.68 1.06 0.024 33. BD ( 1) C 1- C 16 88. BD*( 1) C 16- C 17 1.84 1.15 0.041 33. BD ( 1) C 1- C 16 89. BD*( 1) C 16- C 21 2.33 1.15 0.046 33. BD ( 1) C 1- C 16 90. BD*( 1) C 17- C 18 1.09 1.23 0.033 33. BD ( 1) C 1- C 16 97. BD*( 1) C 20- C 21 0.95 1.24 0.031 33. BD ( 1) C 1- C 16 111. RY ( 1) C 2 1.38 1.66 0.043 33. BD ( 1) C 1- C 16 209. RY ( 1) C 17 1.45 1.89 0.047 33. BD ( 1) C 1- C 16 249. RY ( 1) C 21 0.91 1.91 0.037 34. BD ( 2) C 1- C 16 69. BD*( 2) C 1- C 16 10.45 0.27 0.048 34. BD ( 2) C 1- C 16 71. BD*( 1) C 2- C 3 1.05 0.69 0.024 34. BD ( 2) C 1- C 16 72. BD*( 1) C 2-Br 14 4.38 0.29 0.032 34. BD ( 2) C 1- C 16 91. BD*( 2) C 17- C 18 25.90 0.30 0.079 34. BD ( 2) C 1- C 16 98. BD*( 2) C 20- C 21 23.76 0.31 0.076 34. BD ( 2) C 1- C 16 202. RY ( 4) C 16 0.64 1.08 0.023 34. BD ( 2) C 1- C 16 211. RY ( 3) C 17 1.48 1.81 0.046 34. BD ( 2) C 1- C 16 251. RY ( 3) C 21 1.61 1.67 0.046 35. BD ( 1) C 1- H 27 73. BD*( 1) C 2- H 15 2.38 1.00 0.044 35. BD ( 1) C 1- H 27 88. BD*( 1) C 16- C 17 0.52 1.03 0.021 35. BD ( 1) C 1- H 27 89. BD*( 1) C 16- C 21 4.78 1.03 0.063 35. BD ( 1) C 1- H 27 112. RY ( 2) C 2 0.60 1.30 0.025 35. BD ( 1) C 1- H 27 199. RY ( 1) C 16 1.41 1.75 0.044 36. BD ( 1) C 2- C 3 67. BD*( 1) C 1- C 2 0.87 0.98 0.026 36. BD ( 1) C 2- C 3 68. BD*( 1) C 1- C 16 1.57 1.12 0.037 36. BD ( 1) C 2- C 3 69. BD*( 2) C 1- C 16 1.59 0.57 0.027 36. BD ( 1) C 2- C 3 73. BD*( 1) C 2- H 15 0.77 1.05 0.025 36. BD ( 1) C 2- C 3 74. BD*( 1) C 3- C 4 1.70 1.15 0.040 36. BD ( 1) C 2- C 3 75. BD*( 1) C 3- C 8 1.27 1.16 0.034 36. BD ( 1) C 2- C 3 77. BD*( 1) C 4- C 5 1.39 1.18 0.036 36. BD ( 1) C 2- C 3 85. BD*( 1) C 7- C 8 1.42 1.17 0.036 36. BD ( 1) C 2- C 3 101. RY ( 1) C 1 0.51 1.72 0.027 36. BD ( 1) C 2- C 3 103. RY ( 3) C 1 0.62 1.46 0.027 36. BD ( 1) C 2- C 3 131. RY ( 1) C 4 1.14 1.84 0.041 36. BD ( 1) C 2- C 3 171. RY ( 1) C 8 1.32 1.84 0.044 37. BD ( 1) C 2-Br 14 68. BD*( 1) C 1- C 16 0.93 1.02 0.028 37. BD ( 1) C 2-Br 14 69. BD*( 2) C 1- C 16 12.34 0.47 0.068 37. BD ( 1) C 2-Br 14 75. BD*( 1) C 3- C 8 1.10 1.05 0.030 37. BD ( 1) C 2-Br 14 76. BD*( 2) C 3- C 8 3.06 0.52 0.035 37. BD ( 1) C 2-Br 14 102. RY ( 2) C 1 1.05 1.11 0.030 37. BD ( 1) C 2-Br 14 121. RY ( 1) C 3 0.57 1.60 0.027 37. BD ( 1) C 2-Br 14 123. RY ( 3) C 3 1.00 1.24 0.031 38. BD ( 1) C 2- H 15 70. BD*( 1) C 1- H 27 2.56 0.98 0.045 38. BD ( 1) C 2- H 15 71. BD*( 1) C 2- C 3 0.65 0.93 0.022 38. BD ( 1) C 2- H 15 74. BD*( 1) C 3- C 4 3.32 1.09 0.054 38. BD ( 1) C 2- H 15 103. RY ( 3) C 1 0.53 1.40 0.024 38. BD ( 1) C 2- H 15 121. RY ( 1) C 3 0.97 1.65 0.036 39. BD ( 1) C 3- C 4 71. BD*( 1) C 2- C 3 1.33 0.99 0.032 39. BD ( 1) C 3- C 4 73. BD*( 1) C 2- H 15 0.66 1.05 0.023 39. BD ( 1) C 3- C 4 75. BD*( 1) C 3- C 8 2.66 1.16 0.050 39. BD ( 1) C 3- C 4 77. BD*( 1) C 4- C 5 1.74 1.18 0.040 39. BD ( 1) C 3- C 4 79. BD*( 1) C 4- H 13 1.00 1.07 0.029 39. BD ( 1) C 3- C 4 81. BD*( 1) C 5- H 12 1.65 1.08 0.038 39. BD ( 1) C 3- C 4 87. BD*( 1) C 8- H 9 1.64 1.07 0.037 39. BD ( 1) C 3- C 4 111. RY ( 1) C 2 1.02 1.59 0.036 39. BD ( 1) C 3- C 4 141. RY ( 1) C 5 1.15 1.86 0.041 39. BD ( 1) C 3- C 4 142. RY ( 2) C 5 0.93 1.32 0.031 39. BD ( 1) C 3- C 4 171. RY ( 1) C 8 0.59 1.85 0.030 40. BD ( 1) C 3- C 8 67. BD*( 1) C 1- C 2 0.65 0.98 0.023 40. BD ( 1) C 3- C 8 71. BD*( 1) C 2- C 3 1.49 0.99 0.034 40. BD ( 1) C 3- C 8 72. BD*( 1) C 2-Br 14 1.26 0.59 0.024 40. BD ( 1) C 3- C 8 74. BD*( 1) C 3- C 4 2.65 1.15 0.049 40. BD ( 1) C 3- C 8 79. BD*( 1) C 4- H 13 1.72 1.07 0.038 40. BD ( 1) C 3- C 8 85. BD*( 1) C 7- C 8 1.59 1.17 0.039 40. BD ( 1) C 3- C 8 86. BD*( 1) C 7- H 10 1.64 1.08 0.038 40. BD ( 1) C 3- C 8 87. BD*( 1) C 8- H 9 1.01 1.07 0.029 40. BD ( 1) C 3- C 8 111. RY ( 1) C 2 1.32 1.59 0.041 40. BD ( 1) C 3- C 8 131. RY ( 1) C 4 0.60 1.84 0.030 40. BD ( 1) C 3- C 8 161. RY ( 1) C 7 1.11 1.86 0.041 40. BD ( 1) C 3- C 8 162. RY ( 2) C 7 0.95 1.32 0.032 41. BD ( 2) C 3- C 8 67. BD*( 1) C 1- C 2 3.62 0.64 0.043 41. BD ( 2) C 3- C 8 72. BD*( 1) C 2-Br 14 10.74 0.25 0.047 41. BD ( 2) C 3- C 8 78. BD*( 2) C 4- C 5 19.66 0.29 0.067 41. BD ( 2) C 3- C 8 83. BD*( 2) C 6- C 7 18.29 0.29 0.065 41. BD ( 2) C 3- C 8 133. RY ( 3) C 4 1.45 1.62 0.043 41. BD ( 2) C 3- C 8 163. RY ( 3) C 7 0.64 2.14 0.033 41. BD ( 2) C 3- C 8 164. RY ( 4) C 7 0.94 1.02 0.028 41. BD ( 2) C 3- C 8 174. RY ( 4) C 8 0.51 1.43 0.024 42. BD ( 1) C 4- C 5 71. BD*( 1) C 2- C 3 3.25 0.99 0.051 42. BD ( 1) C 4- C 5 74. BD*( 1) C 3- C 4 1.98 1.15 0.043 42. BD ( 1) C 4- C 5 79. BD*( 1) C 4- H 13 1.21 1.07 0.032 42. BD ( 1) C 4- C 5 80. BD*( 1) C 5- C 6 1.48 1.17 0.037 42. BD ( 1) C 4- C 5 81. BD*( 1) C 5- H 12 1.01 1.08 0.030 42. BD ( 1) C 4- C 5 84. BD*( 1) C 6- H 11 1.75 1.08 0.039 42. BD ( 1) C 4- C 5 121. RY ( 1) C 3 2.22 1.70 0.055 42. BD ( 1) C 4- C 5 151. RY ( 1) C 6 0.93 1.86 0.037 42. BD ( 1) C 4- C 5 152. RY ( 2) C 6 0.87 1.31 0.030 43. BD ( 2) C 4- C 5 76. BD*( 2) C 3- C 8 20.50 0.28 0.067 43. BD ( 2) C 4- C 5 83. BD*( 2) C 6- C 7 20.22 0.29 0.068 43. BD ( 2) C 4- C 5 123. RY ( 3) C 3 0.52 1.00 0.020 43. BD ( 2) C 4- C 5 144. RY ( 4) C 5 0.57 1.15 0.023 43. BD ( 2) C 4- C 5 154. RY ( 4) C 6 1.57 0.97 0.035 44. BD ( 1) C 4- H 13 74. BD*( 1) C 3- C 4 0.52 1.05 0.021 44. BD ( 1) C 4- H 13 75. BD*( 1) C 3- C 8 3.68 1.05 0.056 44. BD ( 1) C 4- H 13 77. BD*( 1) C 4- C 5 0.60 1.08 0.023 44. BD ( 1) C 4- H 13 80. BD*( 1) C 5- C 6 3.02 1.07 0.051 44. BD ( 1) C 4- H 13 122. RY ( 2) C 3 0.78 1.73 0.033 44. BD ( 1) C 4- H 13 141. RY ( 1) C 5 1.05 1.75 0.038 45. BD ( 1) C 5- C 6 77. BD*( 1) C 4- C 5 1.48 1.17 0.037 45. BD ( 1) C 5- C 6 79. BD*( 1) C 4- H 13 1.95 1.06 0.041 45. BD ( 1) C 5- C 6 81. BD*( 1) C 5- H 12 1.00 1.08 0.029 45. BD ( 1) C 5- C 6 82. BD*( 1) C 6- C 7 1.38 1.17 0.036 45. BD ( 1) C 5- C 6 84. BD*( 1) C 6- H 11 0.96 1.08 0.029 45. BD ( 1) C 5- C 6 86. BD*( 1) C 7- H 10 1.88 1.08 0.040 45. BD ( 1) C 5- C 6 131. RY ( 1) C 4 0.75 1.83 0.033 45. BD ( 1) C 5- C 6 132. RY ( 2) C 4 1.15 1.38 0.036 45. BD ( 1) C 5- C 6 161. RY ( 1) C 7 0.92 1.85 0.037 45. BD ( 1) C 5- C 6 162. RY ( 2) C 7 0.94 1.31 0.031 46. BD ( 1) C 5- H 12 74. BD*( 1) C 3- C 4 3.41 1.04 0.053 46. BD ( 1) C 5- H 12 77. BD*( 1) C 4- C 5 0.51 1.07 0.021 46. BD ( 1) C 5- H 12 82. BD*( 1) C 6- C 7 3.06 1.06 0.051 46. BD ( 1) C 5- H 12 131. RY ( 1) C 4 0.77 1.73 0.033 46. BD ( 1) C 5- H 12 151. RY ( 1) C 6 0.91 1.76 0.036 47. BD ( 1) C 6- C 7 80. BD*( 1) C 5- C 6 1.38 1.16 0.036 47. BD ( 1) C 6- C 7 81. BD*( 1) C 5- H 12 1.84 1.08 0.040 47. BD ( 1) C 6- C 7 84. BD*( 1) C 6- H 11 0.99 1.08 0.029 47. BD ( 1) C 6- C 7 85. BD*( 1) C 7- C 8 1.46 1.17 0.037 47. BD ( 1) C 6- C 7 86. BD*( 1) C 7- H 10 1.04 1.08 0.030 47. BD ( 1) C 6- C 7 87. BD*( 1) C 8- H 9 1.91 1.07 0.040 47. BD ( 1) C 6- C 7 141. RY ( 1) C 5 0.91 1.85 0.037 47. BD ( 1) C 6- C 7 142. RY ( 2) C 5 0.97 1.31 0.032 47. BD ( 1) C 6- C 7 171. RY ( 1) C 8 0.81 1.84 0.034 47. BD ( 1) C 6- C 7 172. RY ( 2) C 8 1.11 1.39 0.035 48. BD ( 2) C 6- C 7 76. BD*( 2) C 3- C 8 22.75 0.27 0.070 48. BD ( 2) C 6- C 7 78. BD*( 2) C 4- C 5 19.80 0.28 0.066 48. BD ( 2) C 6- C 7 144. RY ( 4) C 5 1.86 1.14 0.041 48. BD ( 2) C 6- C 7 174. RY ( 4) C 8 1.78 1.42 0.045 49. BD ( 1) C 6- H 11 77. BD*( 1) C 4- C 5 3.15 1.07 0.052 49. BD ( 1) C 6- H 11 85. BD*( 1) C 7- C 8 3.18 1.06 0.052 49. BD ( 1) C 6- H 11 141. RY ( 1) C 5 0.91 1.75 0.036 49. BD ( 1) C 6- H 11 161. RY ( 1) C 7 0.92 1.75 0.036 50. BD ( 1) C 7- C 8 71. BD*( 1) C 2- C 3 3.09 0.99 0.049 50. BD ( 1) C 7- C 8 75. BD*( 1) C 3- C 8 1.82 1.15 0.041 50. BD ( 1) C 7- C 8 82. BD*( 1) C 6- C 7 1.47 1.17 0.037 50. BD ( 1) C 7- C 8 84. BD*( 1) C 6- H 11 1.80 1.08 0.039 50. BD ( 1) C 7- C 8 86. BD*( 1) C 7- H 10 0.99 1.08 0.029 50. BD ( 1) C 7- C 8 87. BD*( 1) C 8- H 9 1.11 1.07 0.031 50. BD ( 1) C 7- C 8 122. RY ( 2) C 3 2.26 1.83 0.057 50. BD ( 1) C 7- C 8 151. RY ( 1) C 6 0.94 1.86 0.037 50. BD ( 1) C 7- C 8 152. RY ( 2) C 6 0.86 1.31 0.030 51. BD ( 1) C 7- H 10 75. BD*( 1) C 3- C 8 3.32 1.05 0.053 51. BD ( 1) C 7- H 10 80. BD*( 1) C 5- C 6 3.11 1.06 0.051 51. BD ( 1) C 7- H 10 151. RY ( 1) C 6 0.92 1.76 0.036 51. BD ( 1) C 7- H 10 171. RY ( 1) C 8 0.80 1.73 0.033 52. BD ( 1) C 8- H 9 74. BD*( 1) C 3- C 4 3.67 1.05 0.055 52. BD ( 1) C 8- H 9 75. BD*( 1) C 3- C 8 0.53 1.05 0.021 52. BD ( 1) C 8- H 9 82. BD*( 1) C 6- C 7 2.97 1.07 0.050 52. BD ( 1) C 8- H 9 85. BD*( 1) C 7- C 8 0.56 1.07 0.022 52. BD ( 1) C 8- H 9 122. RY ( 2) C 3 0.85 1.73 0.034 52. BD ( 1) C 8- H 9 161. RY ( 1) C 7 0.98 1.75 0.037 53. BD ( 1) C 16- C 17 67. BD*( 1) C 1- C 2 2.80 1.00 0.047 53. BD ( 1) C 16- C 17 68. BD*( 1) C 1- C 16 1.92 1.14 0.042 53. BD ( 1) C 16- C 17 89. BD*( 1) C 16- C 21 1.77 1.11 0.039 53. BD ( 1) C 16- C 17 90. BD*( 1) C 17- C 18 1.09 1.18 0.032 53. BD ( 1) C 16- C 17 92. BD*( 1) C 17- H 26 0.58 1.08 0.022 53. BD ( 1) C 16- C 17 94. BD*( 1) C 18- H 25 1.92 1.09 0.041 53. BD ( 1) C 16- C 17 100. BD*( 1) C 21- H 22 1.47 1.08 0.036 53. BD ( 1) C 16- C 17 101. RY ( 1) C 1 1.86 1.75 0.051 53. BD ( 1) C 16- C 17 219. RY ( 1) C 18 1.12 1.85 0.041 53. BD ( 1) C 16- C 17 220. RY ( 2) C 18 1.04 1.31 0.033 53. BD ( 1) C 16- C 17 249. RY ( 1) C 21 0.54 1.86 0.028 54. BD ( 1) C 16- C 21 68. BD*( 1) C 1- C 16 2.13 1.15 0.044 54. BD ( 1) C 16- C 21 70. BD*( 1) C 1- H 27 1.28 1.06 0.033 54. BD ( 1) C 16- C 21 88. BD*( 1) C 16- C 17 1.79 1.10 0.040 54. BD ( 1) C 16- C 21 92. BD*( 1) C 17- H 26 1.30 1.08 0.033 54. BD ( 1) C 16- C 21 97. BD*( 1) C 20- C 21 1.24 1.19 0.034 54. BD ( 1) C 16- C 21 99. BD*( 1) C 20- H 23 1.87 1.09 0.040 54. BD ( 1) C 16- C 21 100. BD*( 1) C 21- H 22 0.65 1.08 0.024 54. BD ( 1) C 16- C 21 101. RY ( 1) C 1 1.10 1.75 0.039 54. BD ( 1) C 16- C 21 209. RY ( 1) C 17 0.56 1.85 0.029 54. BD ( 1) C 16- C 21 239. RY ( 1) C 20 1.17 1.85 0.042 54. BD ( 1) C 16- C 21 240. RY ( 2) C 20 1.00 1.32 0.032 55. BD ( 1) C 17- C 18 68. BD*( 1) C 1- C 16 2.22 1.16 0.045 55. BD ( 1) C 17- C 18 88. BD*( 1) C 16- C 17 1.22 1.12 0.033 55. BD ( 1) C 17- C 18 92. BD*( 1) C 17- H 26 1.12 1.09 0.031 55. BD ( 1) C 17- C 18 93. BD*( 1) C 18- C 19 1.30 1.17 0.035 55. BD ( 1) C 17- C 18 94. BD*( 1) C 18- H 25 1.15 1.11 0.032 55. BD ( 1) C 17- C 18 96. BD*( 1) C 19- H 24 1.56 1.10 0.037 55. BD ( 1) C 17- C 18 200. RY ( 2) C 16 2.26 1.88 0.058 55. BD ( 1) C 17- C 18 229. RY ( 1) C 19 1.03 1.88 0.039 55. BD ( 1) C 17- C 18 230. RY ( 2) C 19 0.84 1.34 0.030 56. BD ( 2) C 17- C 18 66. LV ( 1) C 19 80.52 0.15 0.096 56. BD ( 2) C 17- C 18 69. BD*( 2) C 1- C 16 12.85 0.26 0.051 56. BD ( 2) C 17- C 18 91. BD*( 2) C 17- C 18 0.96 0.29 0.015 56. BD ( 2) C 17- C 18 202. RY ( 4) C 16 0.55 1.07 0.022 56. BD ( 2) C 17- C 18 231. RY ( 3) C 19 0.54 2.18 0.031 56. BD ( 2) C 17- C 18 232. RY ( 4) C 19 1.48 1.01 0.034 57. BD ( 1) C 17- H 26 89. BD*( 1) C 16- C 21 3.62 1.01 0.054 57. BD ( 1) C 17- H 26 90. BD*( 1) C 17- C 18 0.60 1.09 0.023 57. BD ( 1) C 17- H 26 93. BD*( 1) C 18- C 19 3.23 1.05 0.052 57. BD ( 1) C 17- H 26 200. RY ( 2) C 16 0.79 1.77 0.033 57. BD ( 1) C 17- H 26 219. RY ( 1) C 18 1.03 1.76 0.038 58. BD ( 1) C 18- C 19 90. BD*( 1) C 17- C 18 1.30 1.19 0.035 58. BD ( 1) C 18- C 19 92. BD*( 1) C 17- H 26 2.02 1.08 0.042 58. BD ( 1) C 18- C 19 94. BD*( 1) C 18- H 25 0.96 1.10 0.029 58. BD ( 1) C 18- C 19 95. BD*( 1) C 19- C 20 0.95 1.15 0.030 58. BD ( 1) C 18- C 19 96. BD*( 1) C 19- H 24 0.76 1.09 0.026 58. BD ( 1) C 18- C 19 99. BD*( 1) C 20- H 23 1.63 1.10 0.038 58. BD ( 1) C 18- C 19 209. RY ( 1) C 17 0.73 1.85 0.033 58. BD ( 1) C 18- C 19 210. RY ( 2) C 17 1.28 1.43 0.038 58. BD ( 1) C 18- C 19 239. RY ( 1) C 20 0.93 1.86 0.037 58. BD ( 1) C 18- C 19 240. RY ( 2) C 20 0.99 1.32 0.032 59. BD ( 1) C 18- H 25 88. BD*( 1) C 16- C 17 3.48 0.99 0.052 59. BD ( 1) C 18- H 25 90. BD*( 1) C 17- C 18 0.62 1.08 0.023 59. BD ( 1) C 18- H 25 95. BD*( 1) C 19- C 20 3.09 1.04 0.050 59. BD ( 1) C 18- H 25 209. RY ( 1) C 17 0.80 1.74 0.033 59. BD ( 1) C 18- H 25 229. RY ( 1) C 19 0.92 1.76 0.036 60. BD ( 1) C 19- C 20 93. BD*( 1) C 18- C 19 0.96 1.16 0.030 60. BD ( 1) C 19- C 20 94. BD*( 1) C 18- H 25 1.70 1.10 0.038 60. BD ( 1) C 19- C 20 96. BD*( 1) C 19- H 24 0.74 1.09 0.025 60. BD ( 1) C 19- C 20 97. BD*( 1) C 20- C 21 1.26 1.19 0.035 60. BD ( 1) C 19- C 20 99. BD*( 1) C 20- H 23 0.91 1.10 0.028 60. BD ( 1) C 19- C 20 100. BD*( 1) C 21- H 22 1.98 1.09 0.041 60. BD ( 1) C 19- C 20 219. RY ( 1) C 18 0.94 1.86 0.037 60. BD ( 1) C 19- C 20 220. RY ( 2) C 18 0.96 1.32 0.032 60. BD ( 1) C 19- C 20 249. RY ( 1) C 21 0.94 1.87 0.037 60. BD ( 1) C 19- C 20 250. RY ( 2) C 21 1.04 1.43 0.034 61. BD ( 1) C 19- H 24 90. BD*( 1) C 17- C 18 3.22 1.08 0.053 61. BD ( 1) C 19- H 24 97. BD*( 1) C 20- C 21 3.20 1.09 0.053 61. BD ( 1) C 19- H 24 219. RY ( 1) C 18 0.91 1.75 0.036 61. BD ( 1) C 19- H 24 239. RY ( 1) C 20 0.90 1.75 0.035 62. BD ( 1) C 20- C 21 68. BD*( 1) C 1- C 16 2.58 1.16 0.049 62. BD ( 1) C 20- C 21 89. BD*( 1) C 16- C 21 1.37 1.12 0.035 62. BD ( 1) C 20- C 21 95. BD*( 1) C 19- C 20 1.28 1.16 0.034 62. BD ( 1) C 20- C 21 96. BD*( 1) C 19- H 24 1.49 1.10 0.036 62. BD ( 1) C 20- C 21 99. BD*( 1) C 20- H 23 1.15 1.11 0.032 62. BD ( 1) C 20- C 21 100. BD*( 1) C 21- H 22 1.20 1.10 0.032 62. BD ( 1) C 20- C 21 199. RY ( 1) C 16 2.08 1.84 0.055 62. BD ( 1) C 20- C 21 229. RY ( 1) C 19 1.00 1.88 0.039 62. BD ( 1) C 20- C 21 230. RY ( 2) C 19 0.85 1.34 0.030 63. BD ( 2) C 20- C 21 66. LV ( 1) C 19 76.20 0.15 0.094 63. BD ( 2) C 20- C 21 69. BD*( 2) C 1- C 16 14.56 0.26 0.055 63. BD ( 2) C 20- C 21 98. BD*( 2) C 20- C 21 0.67 0.29 0.013 63. BD ( 2) C 20- C 21 202. RY ( 4) C 16 0.67 1.07 0.024 63. BD ( 2) C 20- C 21 231. RY ( 3) C 19 0.56 2.18 0.031 63. BD ( 2) C 20- C 21 232. RY ( 4) C 19 1.31 1.01 0.032 64. BD ( 1) C 20- H 23 89. BD*( 1) C 16- C 21 3.58 1.00 0.053 64. BD ( 1) C 20- H 23 93. BD*( 1) C 18- C 19 3.06 1.04 0.050 64. BD ( 1) C 20- H 23 97. BD*( 1) C 20- C 21 0.63 1.08 0.023 64. BD ( 1) C 20- H 23 229. RY ( 1) C 19 0.91 1.76 0.036 64. BD ( 1) C 20- H 23 249. RY ( 1) C 21 0.89 1.76 0.035 65. BD ( 1) C 21- H 22 88. BD*( 1) C 16- C 17 3.57 1.01 0.053 65. BD ( 1) C 21- H 22 95. BD*( 1) C 19- C 20 3.34 1.05 0.053 65. BD ( 1) C 21- H 22 97. BD*( 1) C 20- C 21 0.60 1.09 0.023 65. BD ( 1) C 21- H 22 199. RY ( 1) C 16 0.58 1.73 0.028 65. BD ( 1) C 21- H 22 200. RY ( 2) C 16 0.54 1.77 0.028 65. BD ( 1) C 21- H 22 239. RY ( 1) C 20 1.09 1.76 0.039 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C14H12Br) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.30736 2. CR ( 1) C 2 1.99999 -10.29571 3. CR ( 1) C 3 2.00000 -10.23088 4. CR ( 1) C 4 2.00000 -10.21289 5. CR ( 1) C 5 2.00000 -10.20715 6. CR ( 1) C 6 2.00000 -10.20849 7. CR ( 1) C 7 2.00000 -10.20664 8. CR ( 1) C 8 2.00000 -10.21365 9. CR ( 1)Br 14 2.00000 -475.25414 10. CR ( 2)Br 14 2.00000 -50.51886 11. CR ( 3)Br 14 1.99989 -27.63798 12. CR ( 4)Br 14 2.00000 -22.89809 13. CR ( 5)Br 14 1.99999 -40.07114 14. CR ( 6)Br 14 2.00000 -22.90920 15. CR ( 7)Br 14 1.99997 -40.07593 16. CR ( 8)Br 14 2.00000 -22.89802 17. CR ( 9)Br 14 1.99999 -40.07111 18. CR (10)Br 14 2.00000 -2.67688 19. CR (11)Br 14 2.00000 -2.66681 20. CR (12)Br 14 2.00000 -2.67682 21. CR (13)Br 14 1.99999 -2.67696 22. CR (14)Br 14 2.00000 -2.67015 23. CR ( 1) C 16 2.00000 -10.26136 24. CR ( 1) C 17 2.00000 -10.25465 25. CR ( 1) C 18 2.00000 -10.23444 26. CR ( 1) C 19 2.00000 -10.25613 27. CR ( 1) C 20 2.00000 -10.23558 28. CR ( 1) C 21 2.00000 -10.25381 29. LP ( 1)Br 14 1.99664 -0.73053 30. LP ( 2)Br 14 1.98288 -0.31260 71(v),73(v) 31. LP ( 3)Br 14 1.89485 -0.31334 69(r),72(g),67(v) 32. BD ( 1) C 1- C 2 1.98002 -0.64494 88(v),199(v),76(v),68(g) 71(g),200(v),123(v),75(v) 121(v),73(g) 33. BD ( 1) C 1- C 16 1.98177 -0.67211 89(g),88(g),209(v),111(v) 90(v),67(g),97(v),249(v) 71(v),70(g) 34. BD ( 2) C 1- C 16 1.52849 -0.30393 91(v),98(v),69(g),72(v) 251(v),211(v),71(v),202(g) 35. BD ( 1) C 1- H 27 1.98049 -0.55403 89(v),73(v),199(v),112(v) 88(v) 36. BD ( 1) C 2- C 3 1.97188 -0.60265 74(g),69(v),68(v),85(v) 77(v),171(v),75(g),131(v) 67(g),73(g),103(v),101(v) 37. BD ( 1) C 2-Br 14 1.90784 -0.50168 69(v),76(v),75(v),102(v) 123(v),68(v),121(v) 38. BD ( 1) C 2- H 15 1.98211 -0.54515 74(v),70(v),121(v),71(g) 103(v) 39. BD ( 1) C 3- C 4 1.97595 -0.60576 75(g),77(g),81(v),87(v) 71(g),141(v),111(v),79(g) 142(v),73(v),171(v) 40. BD ( 1) C 3- C 8 1.97192 -0.60474 74(g),79(v),86(v),85(g) 71(g),111(v),72(v),161(v) 87(g),162(v),67(v),131(v) 41. BD ( 2) C 3- C 8 1.65029 -0.26579 78(v),83(v),72(v),67(v) 133(v),164(v),163(v),174(g) 42. BD ( 1) C 4- C 5 1.97972 -0.60052 71(v),121(v),74(g),84(v) 80(g),79(g),81(g),151(v) 152(v) 43. BD ( 2) C 4- C 5 1.66309 -0.26089 76(v),83(v),154(v),144(g) 123(v) 44. BD ( 1) C 4- H 13 1.98164 -0.50112 75(v),80(v),141(v),122(v) 77(g),74(g) 45. BD ( 1) C 5- C 6 1.98205 -0.59634 79(v),86(v),77(g),82(g) 132(v),81(g),84(g),162(v) 161(v),131(v) 46. BD ( 1) C 5- H 12 1.98272 -0.49312 74(v),82(v),151(v),131(v) 77(g) 47. BD ( 1) C 6- C 7 1.98210 -0.59760 87(v),81(v),85(g),80(g) 172(v),86(g),84(g),142(v) 141(v),171(v) 48. BD ( 2) C 6- C 7 1.63763 -0.25662 76(v),78(v),144(v),174(v) 49. BD ( 1) C 6- H 11 1.98309 -0.49368 85(v),77(v),161(v),141(v) 50. BD ( 1) C 7- C 8 1.97904 -0.59884 71(v),122(v),75(g),84(v) 82(g),87(g),86(g),151(v) 152(v) 51. BD ( 1) C 7- H 10 1.98232 -0.49304 75(v),80(v),151(v),171(v) 52. BD ( 1) C 8- H 9 1.98213 -0.49920 74(v),82(v),161(v),122(v) 85(g),75(g) 53. BD ( 1) C 16- C 17 1.97513 -0.62462 67(v),94(v),68(g),101(v) 89(g),100(v),219(v),90(g) 220(v),92(g),249(v) 54. BD ( 1) C 16- C 21 1.97665 -0.62794 68(g),99(v),88(g),92(v) 70(v),97(g),239(v),101(v) 240(v),100(g),209(v) 55. BD ( 1) C 17- C 18 1.98311 -0.64019 200(v),68(v),96(v),93(g) 88(g),94(g),92(g),229(v) 230(v) 56. BD ( 2) C 17- C 18 1.63361 -0.28988 66(v),69(v),232(v),91(g) 202(v),231(v) 57. BD ( 1) C 17- H 26 1.98233 -0.52802 89(v),93(v),219(v),200(v) 90(g) 58. BD ( 1) C 18- C 19 1.98344 -0.63095 92(v),99(v),90(g),210(v) 240(v),94(g),95(g),239(v) 96(g),209(v) 59. BD ( 1) C 18- H 25 1.98173 -0.51592 88(v),95(v),229(v),209(v) 90(g) 60. BD ( 1) C 19- C 20 1.98349 -0.62962 100(v),94(v),97(g),250(v) 220(v),93(g),249(v),219(v) 99(g),96(g) 61. BD ( 1) C 19- H 24 1.98341 -0.52378 90(v),97(v),219(v),239(v) 62. BD ( 1) C 20- C 21 1.98287 -0.64049 68(v),199(v),96(v),89(g) 95(g),100(g),99(g),229(v) 230(v) 63. BD ( 2) C 20- C 21 1.65385 -0.29123 66(v),69(v),232(v),202(v) 98(g),231(v) 64. BD ( 1) C 20- H 23 1.98192 -0.51600 89(v),93(v),229(v),249(v) 97(g) 65. BD ( 1) C 21- H 22 1.98150 -0.53014 88(v),95(v),239(v),97(g) 199(v),200(v) ------ non-Lewis ---------------------------------- 66. LV ( 1) C 19 0.81228 -0.14478 67. BD*( 1) C 1- C 2 0.02089 0.37382 68. BD*( 1) C 1- C 16 0.01941 0.51785 69. BD*( 2) C 1- C 16 0.16635 -0.03238 70. BD*( 1) C 1- H 27 0.01223 0.43053 71. BD*( 1) C 2- C 3 0.03013 0.38821 72. BD*( 1) C 2-Br 14 0.08564 -0.01276 73. BD*( 1) C 2- H 15 0.01570 0.44779 74. BD*( 1) C 3- C 4 0.02313 0.54926 75. BD*( 1) C 3- C 8 0.02133 0.55320 76. BD*( 2) C 3- C 8 0.37126 0.01477 77. BD*( 1) C 4- C 5 0.01319 0.57444 78. BD*( 2) C 4- C 5 0.29644 0.02307 79. BD*( 1) C 4- H 13 0.01285 0.46622 80. BD*( 1) C 5- C 6 0.01425 0.56499 81. BD*( 1) C 5- H 12 0.01141 0.47876 82. BD*( 1) C 6- C 7 0.01407 0.56968 83. BD*( 2) C 6- C 7 0.30579 0.02485 84. BD*( 1) C 6- H 11 0.01148 0.47920 85. BD*( 1) C 7- C 8 0.01283 0.56987 86. BD*( 1) C 7- H 10 0.01142 0.47884 87. BD*( 1) C 8- H 9 0.01173 0.46896 88. BD*( 1) C 16- C 17 0.02171 0.47672 89. BD*( 1) C 16- C 21 0.02544 0.48057 90. BD*( 1) C 17- C 18 0.01155 0.56011 91. BD*( 2) C 17- C 18 0.19355 0.00026 92. BD*( 1) C 17- H 26 0.01058 0.45402 93. BD*( 1) C 18- C 19 0.01382 0.52542 94. BD*( 1) C 18- H 25 0.01169 0.46632 95. BD*( 1) C 19- C 20 0.01398 0.51930 96. BD*( 1) C 19- H 24 0.01010 0.46203 97. BD*( 1) C 20- C 21 0.01147 0.56300 98. BD*( 2) C 20- C 21 0.18435 0.00116 99. BD*( 1) C 20- H 23 0.01148 0.46634 100. BD*( 1) C 21- H 22 0.01121 0.45643 101. RY ( 1) C 1 0.00531 1.12047 102. RY ( 2) C 1 0.00288 0.61236 103. RY ( 3) C 1 0.00224 0.85646 104. RY ( 4) C 1 0.00089 1.65697 105. RY ( 5) C 1 0.00073 1.43379 106. RY ( 6) C 1 0.00013 2.19225 107. RY ( 7) C 1 0.00005 2.36546 108. RY ( 8) C 1 0.00003 2.25972 109. RY ( 9) C 1 0.00002 2.17599 110. RY (10) C 1 0.00001 3.14633 111. RY ( 1) C 2 0.00680 0.98554 112. RY ( 2) C 2 0.00435 0.74798 113. RY ( 3) C 2 0.00246 0.87368 114. RY ( 4) C 2 0.00124 1.53288 115. RY ( 5) C 2 0.00045 1.86911 116. RY ( 6) C 2 0.00023 1.84355 117. RY ( 7) C 2 0.00012 2.06632 118. RY ( 8) C 2 0.00007 1.96967 119. RY ( 9) C 2 0.00005 1.93834 120. RY (10) C 2 0.00001 4.17612 121. RY ( 1) C 3 0.00541 1.10287 122. RY ( 2) C 3 0.00448 1.22780 123. RY ( 3) C 3 0.00271 0.74177 124. RY ( 4) C 3 0.00078 1.91497 125. RY ( 5) C 3 0.00046 1.35339 126. RY ( 6) C 3 0.00017 2.34055 127. RY ( 7) C 3 0.00015 1.84896 128. RY ( 8) C 3 0.00006 3.82063 129. RY ( 9) C 3 0.00003 2.42248 130. RY (10) C 3 0.00002 2.29820 131. RY ( 1) C 4 0.00448 1.23613 132. RY ( 2) C 4 0.00244 0.78769 133. RY ( 3) C 4 0.00071 1.34926 134. RY ( 4) C 4 0.00049 1.25250 135. RY ( 5) C 4 0.00017 1.07048 136. RY ( 6) C 4 0.00009 2.38129 137. RY ( 7) C 4 0.00004 3.41119 138. RY ( 8) C 4 0.00003 2.77442 139. RY ( 9) C 4 0.00001 1.94681 140. RY (10) C 4 0.00000 2.22896 141. RY ( 1) C 5 0.00488 1.25141 142. RY ( 2) C 5 0.00252 0.71105 143. RY ( 3) C 5 0.00060 1.74335 144. RY ( 4) C 5 0.00037 0.88516 145. RY ( 5) C 5 0.00018 1.21989 146. RY ( 6) C 5 0.00011 2.16149 147. RY ( 7) C 5 0.00004 4.15171 148. RY ( 8) C 5 0.00000 2.05009 149. RY ( 9) C 5 0.00000 1.84703 150. RY (10) C 5 0.00000 2.29352 151. RY ( 1) C 6 0.00459 1.26202 152. RY ( 2) C 6 0.00220 0.70866 153. RY ( 3) C 6 0.00061 1.92543 154. RY ( 4) C 6 0.00036 0.70851 155. RY ( 5) C 6 0.00012 2.33543 156. RY ( 6) C 6 0.00010 1.01508 157. RY ( 7) C 6 0.00004 4.17602 158. RY ( 8) C 6 0.00000 2.14161 159. RY ( 9) C 6 0.00000 2.30804 160. RY (10) C 6 0.00000 1.70096 161. RY ( 1) C 7 0.00474 1.25526 162. RY ( 2) C 7 0.00247 0.71090 163. RY ( 3) C 7 0.00057 1.87842 164. RY ( 4) C 7 0.00038 0.75737 165. RY ( 5) C 7 0.00015 1.29119 166. RY ( 6) C 7 0.00011 2.06775 167. RY ( 7) C 7 0.00004 4.17383 168. RY ( 8) C 7 0.00000 2.13646 169. RY ( 9) C 7 0.00000 1.91621 170. RY (10) C 7 0.00000 2.12325 171. RY ( 1) C 8 0.00486 1.23976 172. RY ( 2) C 8 0.00216 0.78885 173. RY ( 3) C 8 0.00080 1.43390 174. RY ( 4) C 8 0.00043 1.16154 175. RY ( 5) C 8 0.00019 1.06210 176. RY ( 6) C 8 0.00008 2.35727 177. RY ( 7) C 8 0.00004 3.75295 178. RY ( 8) C 8 0.00001 2.36669 179. RY ( 9) C 8 0.00001 2.04300 180. RY (10) C 8 0.00000 2.19113 181. RY ( 1) H 9 0.00087 0.58625 182. RY ( 1) H 10 0.00072 0.57074 183. RY ( 1) H 11 0.00071 0.57110 184. RY ( 1) H 12 0.00072 0.57079 185. RY ( 1) H 13 0.00118 0.60994 186. RY ( 1)Br 14 0.00153 0.55003 187. RY ( 2)Br 14 0.00096 0.60904 188. RY ( 3)Br 14 0.00073 0.53608 189. RY ( 4)Br 14 0.00018 0.55066 190. RY ( 5)Br 14 0.00007 1.08180 191. RY ( 6)Br 14 0.00006 0.82874 192. RY ( 7)Br 14 0.00004 0.57118 193. RY ( 8)Br 14 0.00003 0.62104 194. RY ( 9)Br 14 0.00002 4.37605 195. RY (10)Br 14 0.00001 2.44109 196. RY (11)Br 14 0.00000 38.16317 197. RY (12)Br 14 0.00000 38.66352 198. RY ( 1) H 15 0.00133 0.67207 199. RY ( 1) C 16 0.00585 1.19636 200. RY ( 2) C 16 0.00472 1.24152 201. RY ( 3) C 16 0.00063 1.84953 202. RY ( 4) C 16 0.00039 0.78033 203. RY ( 5) C 16 0.00030 1.25985 204. RY ( 6) C 16 0.00025 1.71636 205. RY ( 7) C 16 0.00015 2.79203 206. RY ( 8) C 16 0.00008 2.78004 207. RY ( 9) C 16 0.00002 2.97376 208. RY (10) C 16 0.00000 2.27895 209. RY ( 1) C 17 0.00479 1.22232 210. RY ( 2) C 17 0.00233 0.79997 211. RY ( 3) C 17 0.00075 1.51024 212. RY ( 4) C 17 0.00028 1.05332 213. RY ( 5) C 17 0.00017 1.13765 214. RY ( 6) C 17 0.00008 2.36631 215. RY ( 7) C 17 0.00003 3.54814 216. RY ( 8) C 17 0.00001 2.49777 217. RY ( 9) C 17 0.00000 1.90833 218. RY (10) C 17 0.00000 2.08181 219. RY ( 1) C 18 0.00484 1.22941 220. RY ( 2) C 18 0.00253 0.68630 221. RY ( 3) C 18 0.00034 1.82902 222. RY ( 4) C 18 0.00030 0.74522 223. RY ( 5) C 18 0.00016 1.58259 224. RY ( 6) C 18 0.00010 1.78371 225. RY ( 7) C 18 0.00005 4.09830 226. RY ( 8) C 18 0.00000 2.12121 227. RY ( 9) C 18 0.00000 1.68874 228. RY (10) C 18 0.00000 2.28331 229. RY ( 1) C 19 0.00475 1.24303 230. RY ( 2) C 19 0.00208 0.70152 231. RY ( 3) C 19 0.00057 1.88807 232. RY ( 4) C 19 0.00018 0.71745 233. RY ( 5) C 19 0.00014 2.27328 234. RY ( 6) C 19 0.00011 1.18378 235. RY ( 7) C 19 0.00003 3.90395 236. RY ( 8) C 19 0.00000 2.10512 237. RY ( 9) C 19 0.00000 2.03978 238. RY (10) C 19 0.00000 1.88804 239. RY ( 1) C 20 0.00495 1.22633 240. RY ( 2) C 20 0.00255 0.69155 241. RY ( 3) C 20 0.00036 1.78742 242. RY ( 4) C 20 0.00029 0.78709 243. RY ( 5) C 20 0.00018 1.42908 244. RY ( 6) C 20 0.00010 1.89430 245. RY ( 7) C 20 0.00004 4.12177 246. RY ( 8) C 20 0.00000 2.13665 247. RY ( 9) C 20 0.00000 1.77516 248. RY (10) C 20 0.00000 2.19352 249. RY ( 1) C 21 0.00428 1.23920 250. RY ( 2) C 21 0.00224 0.80097 251. RY ( 3) C 21 0.00073 1.36438 252. RY ( 4) C 21 0.00030 1.17804 253. RY ( 5) C 21 0.00017 1.06069 254. RY ( 6) C 21 0.00008 2.44332 255. RY ( 7) C 21 0.00003 3.40701 256. RY ( 8) C 21 0.00001 2.68825 257. RY ( 9) C 21 0.00001 1.72056 258. RY (10) C 21 0.00000 2.28127 259. RY ( 1) H 22 0.00080 0.61981 260. RY ( 1) H 23 0.00063 0.55573 261. RY ( 1) H 24 0.00064 0.55309 262. RY ( 1) H 25 0.00063 0.55567 263. RY ( 1) H 26 0.00083 0.56882 264. RY ( 1) H 27 0.00122 0.61945 ------------------------------- Total Lewis 127.02346 ( 97.7104%) Valence non-Lewis 2.82471 ( 2.1729%) Rydberg non-Lewis 0.15183 ( 0.1168%) ------------------------------- Total unit 1 130.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 14 3 END BOND S 1 2 D 1 16 S 1 27 S 2 3 S 2 14 S 2 15 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 16 17 S 16 21 D 17 18 S 17 26 S 18 19 S 18 25 S 19 20 S 19 24 D 20 21 S 20 23 S 21 22 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 22 initial TOPO matrices: NLS = 1; NBI = 21; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 18/18 0.07537302 20 22 0 1150 0 1.578 1.238 2 193/968 0.07189863 236 1290 -66 470 0 0.394 0.081 3 233/2082 0.07183741 255 2876 -354 452 0 0.039 0.010 QPNRT(233/2082): D(0)=0.10620056; D(w)=0.07183741; dbmax=0.039; dbrms=0.010 Timing(sec): search=195.27; Gram matrix=255.97; minimize=25.67; other=6.61 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 2. C 2 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 3. C 0 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 4. C 0 0 2 0 1 0 0 0 0 0 0 0 1 0 0 0 0 5. C 0 0 0 1 0 2 0 0 0 0 0 1 0 0 0 0 0 6. C 0 0 0 0 2 0 1 0 0 0 1 0 0 0 0 0 0 7. C 0 0 0 0 0 1 0 2 0 1 0 0 0 0 0 0 0 8. C 0 0 1 0 0 0 2 0 1 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 14. Br 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 15. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. C 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 17. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 18. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 19. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 22. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 27. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 22 23 24 25 26 27 ---- --- --- --- --- --- --- --- --- --- --- 1. C 0 0 0 0 0 0 0 0 0 1 2. C 0 0 0 0 0 0 0 0 0 0 3. C 0 0 0 0 0 0 0 0 0 0 4. C 0 0 0 0 0 0 0 0 0 0 5. C 0 0 0 0 0 0 0 0 0 0 6. C 0 0 0 0 0 0 0 0 0 0 7. C 0 0 0 0 0 0 0 0 0 0 8. C 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 0 14. Br 0 0 0 0 0 0 0 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 16. C 0 0 0 2 0 0 0 0 0 0 17. C 2 0 0 0 0 0 0 0 1 0 18. C 0 1 0 0 0 0 0 1 0 0 19. C 1 0 2 0 0 0 1 0 0 0 20. C 0 2 0 1 0 1 0 0 0 0 21. C 0 0 1 0 1 0 0 0 0 0 22. H 0 0 0 1 0 0 0 0 0 0 23. H 0 0 1 0 0 0 0 0 0 0 24. H 0 1 0 0 0 0 0 0 0 0 25. H 1 0 0 0 0 0 0 0 0 0 26. H 0 0 0 0 0 0 0 0 0 0 27. H 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 3.61 2 3.57 C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21 3 2.97 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), (Br 14) 4 2.94 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, (Br 14) 5 2.87 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 16- C 21), ( C 19- C 20), C 20- C 21 6 2.85 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21 7 2.84 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 16- C 21) 8 2.79 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 21), ( C 19- C 20), C 20- C 21 9 2.78 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8) 10 2.77 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21 11 2.76 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 21) 12 2.74 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21 13 2.67 ( C 1- C 2), C 1-Br 14, C 2-Br 14, (Br 14) 14 2.64 ( C 1- C 2), C 1-Br 14, C 2-Br 14, C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, (Br 14) 15 1.47 ( C 1- C 2), C 2-Br 14, ( C 20- C 21), C 1 16 1.46 ( C 1- C 2), C 2-Br 14, C 16- C 17, ( C 16- C 21), ( C 17- C 18), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, C 1 17 1.39 ( C 1- C 2), C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 20- C 21), C 1 18 1.38 ( C 1- C 2), C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 16- C 17, ( C 16- C 21), ( C 17- C 18), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, C 1 19 1.16 ( C 1- C 2), ( C 1- C 2), C 1-Br 14, C 1- C 16, C 2-Br 14, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, (Br 14), C 17 20 0.90 ( C 1- C 2), C 1-Br 14, ( C 1- C 16), C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 16- C 17, ( C 16- C 21), ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, (Br 14), C 16, C 21 21 0.73 ( C 1- C 2), ( C 1- C 2), C 1- C 16, C 1- C 16, C 2-Br 14, ( C 16- C 17), ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, C 17 22 0.72 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 16- C 21), ( C 19- H 24), C 21 23 0.71 C 1-Br 14, ( C 1- H 27), C 2-Br 14, ( C 2- H 15), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), (Br 14), H 27 24 0.68 C 1-Br 14, ( C 1- H 27), C 2-Br 14, ( C 2- H 15), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, (Br 14), H 27 25 0.66 C 1-Br 14, ( C 1- H 27), C 2-Br 14, ( C 2- H 15), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), (Br 14), H 15 26 0.64 ( C 1- C 2), ( C 1- C 2), C 1- C 16, C 1- C 16, C 2-Br 14, ( C 16- C 17), ( C 16- C 21), ( C 19- C 20), C 20- C 21, C 2 27 0.64 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 16- C 17), ( C 16- C 21), ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, C 16, C 17 28 0.64 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 21), ( C 19- H 24), C 21 29 0.63 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), ( C 19- H 24), C 20- C 21, C 17 30 0.63 C 1-Br 14, ( C 1- H 27), C 2-Br 14, ( C 2- H 15), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, (Br 14), H 15 31 0.62 ( C 1- C 2), C 1-Br 14, ( C 1- C 16), C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 16- C 17, C 16- C 17, ( C 16- C 21), ( C 17- C 18), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, (Br 14), C 18 32 0.61 ( C 1- C 2), ( C 1- C 2), C 1- C 16, C 1- C 16, C 2-Br 14, ( C 16- C 17), ( C 16- C 21), C 2 33 0.61 ( C 1- C 2), C 1-Br 14, ( C 1- C 16), C 2-Br 14, C 16- C 17, ( C 16- C 21), ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, (Br 14), C 16, C 21 34 0.60 ( C 1- C 2), C 1-Br 14, ( C 2- C 3), C 2-Br 14, ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 7, (Br 14) 35 0.60 ( C 1- C 2), C 1-Br 14, ( C 2- C 3), C 2-Br 14, ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 2, (Br 14) 36 0.59 ( C 1- C 2), C 1-Br 14, ( C 1- C 16), C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 17), C 1, (Br 14), C 16 37 0.59 ( C 1- C 2), C 1-Br 14, ( C 2- C 3), C 2-Br 14, C 3- C 4, ( C 4- C 5), C 5, (Br 14) 38 0.58 ( C 1- C 2), ( C 1- C 2), C 1-Br 14, C 1- C 16, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, (Br 14), C 17 39 0.57 ( C 1- C 2), C 1-Br 14, ( C 2- C 3), C 2-Br 14, ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, C 7, (Br 14) 40 0.57 ( C 1- C 2), C 1-Br 14, ( C 2- C 3), C 2-Br 14, C 3- C 4, ( C 4- C 5), C 2, (Br 14) 41 0.57 ( C 1- C 2), C 1-Br 14, ( C 2- C 3), C 2-Br 14, ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, C 2, (Br 14) 42 0.56 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 17), ( C 16- C 21), ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, C 16, C 17 43 0.56 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- H 9), H 9, (Br 14) 44 0.55 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), ( C 19- H 24), C 20- C 21, C 17 45 0.55 ( C 1- C 2), C 1-Br 14, ( C 2- C 3), C 2-Br 14, C 3- C 4, ( C 4- C 5), C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, C 5, (Br 14) 46 0.54 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 16- C 21), ( C 19- C 20), C 20- C 21, ( C 21- H 22), C 19 47 0.54 ( C 1- C 2), C 1-Br 14, ( C 2- C 3), C 2-Br 14, C 3- C 4, ( C 4- C 5), C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, C 2, (Br 14) 48 0.53 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 16- C 21), ( C 17- H 26), ( C 19- C 20), C 20- C 21, C 19 49 0.52 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- H 9), C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, H 9, (Br 14) 50 0.47 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 16- C 21), ( C 16- C 21), ( C 20- C 21), C 20, C 21 51 0.46 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, C 18- C 19, ( C 18- H 25), ( C 19- C 20), ( C 19- C 20), C 20- C 21, (Br 14), C 20 52 0.46 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 17), C 17- C 18, ( C 18- H 25), (Br 14), H 25 53 0.46 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 21), ( C 19- C 20), C 20- C 21, ( C 21- H 22), C 19 54 0.46 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 18- C 19), C 19- C 20, ( C 20- H 23), (Br 14), C 18 55 0.45 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 21), ( C 17- H 26), ( C 19- C 20), C 20- C 21, C 19 56 0.42 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 21), (Br 14), C 21 57 0.41 ( C 1- C 2), C 1-Br 14, ( C 1- C 16), C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 16- C 17, ( C 16- C 21), ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, C 1, (Br 14), C 16 58 0.41 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- H 9), C 4, (Br 14) 59 0.41 ( C 1- C 2), C 1-Br 14, C 2-Br 14, C 3- C 4, ( C 3- C 8), ( C 4- H 13), H 13, (Br 14) 60 0.39 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 21), ( C 16- C 21), ( C 20- C 21), C 20, C 21 61 0.38 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 16- C 21), ( C 17- C 18), C 18- C 19, C 18- C 19, ( C 18- H 25), ( C 19- C 20), ( C 19- C 20), C 20- C 21, C 20 62 0.37 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- H 9), C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, C 4, (Br 14) 63 0.37 ( C 1- C 2), C 1-Br 14, C 2-Br 14, C 3- C 4, ( C 3- C 8), ( C 4- H 13), C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, H 13, (Br 14) 64 0.36 C 1-Br 14, ( C 1- H 27), C 2-Br 14, ( C 2- H 15), (Br 14), H 27 65 0.35 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 16- C 17, ( C 16- C 21), ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, C 20- C 21, ( C 20- H 23), (Br 14), H 23 66 0.35 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 10), C 5, (Br 14) 67 0.34 ( C 1- C 2), C 1-Br 14, C 2-Br 14, C 3- C 4, ( C 3- C 8), ( C 4- H 13), C 8, (Br 14) 68 0.34 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 17- C 18, ( C 17- H 26), ( C 18- C 19), (Br 14), C 19 69 0.34 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, (Br 14), C 17 70 0.33 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 12), C 6- C 7, ( C 7- C 8), H 12, (Br 14) 71 0.33 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 6, (Br 14) 72 0.33 ( C 1- C 2), C 1-Br 14, C 1- C 16, ( C 1- H 27), C 2-Br 14, ( C 16- C 21), (Br 14), C 21 73 0.33 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 16- C 21), ( C 18- C 19), C 19- C 20, ( C 20- H 23), C 18 74 0.33 C 1-Br 14, ( C 1- H 27), C 2-Br 14, ( C 2- H 15), C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, (Br 14), H 27 75 0.33 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), ( C 19- C 20), C 20- C 21, C 20- C 21, ( C 21- H 22), (Br 14), C 19 76 0.32 ( C 1- C 2), C 1-Br 14, ( C 1- C 16), C 2-Br 14, C 16- C 17, C 16- C 17, ( C 16- C 21), ( C 17- C 18), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, (Br 14), C 18 77 0.32 ( C 1- C 2), C 1- C 16, C 2-Br 14, C 5- C 6, ( C 5- H 12), ( C 6- C 7), ( C 16- C 21), ( C 19- C 20), C 20- C 21, C 7 78 0.32 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 10), C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, C 5, (Br 14) 79 0.31 C 1-Br 14, ( C 1- H 27), C 2-Br 14, ( C 2- H 15), (Br 14), H 15 80 0.31 ( C 1- C 2), C 1-Br 14, ( C 2- C 3), C 2-Br 14, ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 3, C 4, (Br 14) 81 0.31 ( C 1- C 2), C 1-Br 14, C 2-Br 14, C 3- C 4, ( C 3- C 8), ( C 4- H 13), C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, C 8, (Br 14) 82 0.31 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 11), ( C 7- C 8), ( C 7- C 8), H 11, (Br 14) 83 0.31 ( C 1- C 2), C 1- C 16, C 2-Br 14, C 5- C 6, ( C 5- H 12), ( C 6- C 7), ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, C 7 84 0.31 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 8), C 7- C 8, ( C 7- H 10), H 10, (Br 14) 85 0.30 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 6- C 7), C 7- C 8, ( C 8- H 9), ( C 16- C 21), ( C 19- C 20), C 20- C 21, C 6 86 0.30 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 12), C 6- C 7, ( C 7- C 8), C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, H 12, (Br 14) 87 0.30 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, C 6, (Br 14) 88 0.30 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 21), ( C 17- C 18), C 18- C 19, C 18- C 19, ( C 18- H 25), ( C 19- C 20), ( C 19- C 20), C 20- C 21, C 20 89 0.30 ( C 1- C 2), C 1-Br 14, ( C 1- C 16), C 2-Br 14, ( C 16- C 17), C 1, (Br 14), C 16 90 0.30 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 17- C 18, ( C 17- H 26), ( C 18- C 19), (Br 14), H 26 91 0.30 ( C 1- C 2), C 1- C 16, C 2-Br 14, C 5- C 6, ( C 5- H 12), ( C 6- C 7), ( C 16- C 21), C 7 92 0.29 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 4- C 5), C 5- C 6, ( C 6- H 11), ( C 16- C 21), ( C 19- C 20), C 20- C 21, H 11 93 0.29 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 6- C 7), C 7- C 8, ( C 8- H 9), ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, C 6 94 0.29 ( C 1- C 2), C 1-Br 14, ( C 1- C 16), C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 16- C 21, ( C 20- C 21), C 1, (Br 14) 95 0.28 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 8), C 7- C 8, ( C 7- H 10), C 3, (Br 14) 96 0.28 C 1-Br 14, ( C 1- H 27), C 2-Br 14, ( C 2- H 15), C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, (Br 14), H 15 97 0.28 ( C 1- C 2), C 1-Br 14, ( C 2- C 3), C 2-Br 14, ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, C 3, C 4, (Br 14) 98 0.28 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 11), ( C 7- C 8), ( C 7- C 8), C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, H 11, (Br 14) 99 0.28 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 6- C 7), C 7- C 8, ( C 8- H 9), ( C 16- C 21), C 6 100 0.28 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 10), H 10, (Br 14) 101 0.27 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 8), C 7- C 8, ( C 7- H 10), C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, H 10, (Br 14) 102 0.27 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 18- C 19), C 19- C 20, ( C 20- H 23), (Br 14), H 23 103 0.27 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 4- C 5), C 5- C 6, ( C 6- H 11), ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, H 11 104 0.27 ( C 1- C 2), C 1-Br 14, C 1- C 16, ( C 1- H 27), C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 21), (Br 14), C 21 105 0.26 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 16- C 21), ( C 19- C 20), ( C 19- C 20), C 20- C 21, C 20- C 21, ( C 21- H 22), C 19 106 0.26 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), ( C 19- C 20), C 20- C 21, C 20- C 21, ( C 21- H 22), (Br 14), H 22 107 0.26 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 16- C 21), C 17- C 18, ( C 17- H 26), ( C 18- C 19), ( C 19- C 20), C 20- C 21, C 19 108 0.26 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 4- C 5), C 5- C 6, ( C 6- H 11), ( C 16- C 21), H 11 109 0.25 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 21), ( C 18- C 19), C 19- C 20, ( C 20- H 23), C 18 110 0.25 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 8), C 7- C 8, ( C 7- H 10), C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, C 3, (Br 14) 111 0.25 ( C 1- C 2), C 1- C 16, C 2-Br 14, C 5- C 6, ( C 5- H 12), ( C 6- C 7), ( C 16- C 21), ( C 19- C 20), C 20- C 21, H 12 112 0.25 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 12), C 6- C 7, ( C 7- C 8), C 3, (Br 14) 113 0.25 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), ( C 19- C 20), C 20- C 21, C 20- C 21, ( C 21- H 22), C 19 114 0.24 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 10), C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, H 10, (Br 14) 115 0.23 ( C 1- C 2), C 1- C 16, C 2-Br 14, C 5- C 6, ( C 5- H 12), ( C 6- C 7), ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, H 12 116 0.22 ( C 1- C 2), C 1- C 16, C 2-Br 14, C 5- C 6, ( C 5- H 12), ( C 6- C 7), ( C 16- C 21), H 12 117 0.21 ( C 1- C 2), ( C 1- C 2), C 1-Br 14, ( C 1- C 16), C 2-Br 14, C 1, C 2, (Br 14) 118 0.21 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 12), C 6- C 7, ( C 7- C 8), C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, C 3, (Br 14) 119 0.21 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 17), C 16- C 21, ( C 21- H 22), (Br 14), H 22 120 0.21 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 16- C 21), C 17- C 18, ( C 17- H 26), ( C 18- C 19), C 19 121 0.21 ( C 1- C 2), C 1-Br 14, ( C 2- C 3), C 2-Br 14, ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 2, C 3, (Br 14) 122 0.21 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 11), ( C 7- C 8), ( C 7- C 8), C 8, (Br 14) 123 0.21 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 16- C 17, ( C 16- C 21), ( C 17- C 18), ( C 17- C 18), C 18- C 19, C 18- C 19, ( C 19- C 20), ( C 19- H 24), C 20- C 21, (Br 14), C 17 124 0.20 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, C 18- C 19, ( C 18- H 25), ( C 19- C 20), ( C 19- C 20), C 20- C 21, (Br 14), H 25 125 0.20 ( C 1- C 2), C 1-Br 14, ( C 2- C 3), C 2-Br 14, ( C 3- C 8), C 3, C 8, (Br 14) 126 0.20 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 16- C 21), ( C 19- C 20), ( C 19- C 20), C 20- C 21, C 20- C 21, ( C 21- H 22), H 22 127 0.19 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 16- C 21), C 17- C 18, ( C 17- H 26), ( C 18- C 19), ( C 19- C 20), C 20- C 21, H 26 128 0.19 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 21), (Br 14), C 21 129 0.18 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 21), ( C 19- C 20), ( C 19- C 20), C 20- C 21, C 20- C 21, ( C 21- H 22), C 19 130 0.18 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 21), C 17- C 18, ( C 17- H 26), ( C 18- C 19), ( C 19- C 20), C 20- C 21, C 19 131 0.18 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), ( C 19- C 20), C 20- C 21, C 20- C 21, ( C 21- H 22), H 22 132 0.18 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 16- C 21), (Br 14), C 21 133 0.18 ( C 1- C 2), C 1-Br 14, ( C 2- C 3), C 2-Br 14, ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, C 2, C 3, (Br 14) 134 0.18 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 11), ( C 7- C 8), ( C 7- C 8), C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, C 8, (Br 14) 135 0.17 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 10), ( C 16- C 21), ( C 19- C 20), C 20- C 21, C 5 136 0.17 ( C 1- C 2), C 1-Br 14, C 2-Br 14, C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, C 18- C 19, ( C 18- H 25), ( C 19- C 20), ( C 19- C 20), C 20- C 21, (Br 14), C 20 137 0.17 ( C 1- C 2), C 1- C 16, C 1- C 16, ( C 1- H 27), C 2-Br 14, ( C 16- C 21), ( C 16- C 21), C 21 138 0.17 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 16- C 21), C 17- C 18, ( C 17- H 26), ( C 18- C 19), H 26 139 0.17 ( C 1- C 2), C 1-Br 14, ( C 2- C 3), C 2-Br 14, ( C 3- C 8), C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, C 3, C 8, (Br 14) 140 0.17 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 16- C 17), C 17- C 18, ( C 18- H 25), (Br 14), H 25 141 0.17 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 19- C 20, ( C 19- H 24), ( C 20- C 21), (Br 14), H 24 142 0.16 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), ( C 19- C 20), C 20- C 21, C 20- C 21, ( C 21- H 22), C 19 143 0.16 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 16- C 17, ( C 16- C 21), ( C 17- C 18), ( C 17- C 18), C 18- C 19, C 18- C 19, ( C 19- C 20), ( C 19- H 24), C 20- C 21, (Br 14), H 24 144 0.16 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 18- C 19), C 19- C 20, ( C 20- H 23), (Br 14), C 18 145 0.16 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), H 13, (Br 14) 146 0.15 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 10), ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, C 5 147 0.15 ( C 1- C 2), C 1- C 16, C 2-Br 14, C 3- C 4, ( C 3- C 8), ( C 4- H 13), ( C 16- C 21), ( C 19- C 20), C 20- C 21, H 13 148 0.15 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 21), ( C 19- C 20), C 20- C 21, C 6 149 0.14 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 10), ( C 16- C 21), C 5 150 0.14 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 16- C 21), ( C 18- C 19), C 19- C 20, ( C 20- H 23), H 23 151 0.14 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 4- C 5), C 5- C 6, ( C 6- H 11), ( C 16- C 21), ( C 19- C 20), C 20- C 21, C 4 152 0.13 ( C 1- C 2), C 1- C 16, C 2-Br 14, C 3- C 4, ( C 3- C 8), ( C 4- H 13), ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, H 13 153 0.13 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, C 6 154 0.13 ( C 1- C 2), ( C 1- C 2), C 1- C 16, C 1- C 16, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 17), ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, C 17 155 0.13 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 16- C 17, ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, H 13, (Br 14) 156 0.13 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 21), C 17- C 18, ( C 17- H 26), ( C 18- C 19), C 19 157 0.13 ( C 1- C 2), C 1-Br 14, C 2-Br 14, C 5- C 6, ( C 5- H 12), ( C 6- C 7), C 7, (Br 14) 158 0.13 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 16- C 17, C 16- C 17, ( C 16- C 21), ( C 16- C 21), ( C 17- C 18), ( C 17- H 26), C 18- C 19, ( C 19- C 20), C 20- C 21, (Br 14), H 26 159 0.13 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 11), ( C 7- C 8), ( C 7- C 8), ( C 16- C 21), ( C 19- C 20), C 20- C 21, H 11 160 0.13 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 16- C 21), (Br 14), C 21 161 0.13 ( C 1- C 2), C 1-Br 14, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8) 162 0.12 ( C 1- C 2), C 1- C 16, C 2-Br 14, C 3- C 4, ( C 3- C 8), ( C 4- H 13), ( C 16- C 21), H 13 163 0.12 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 21), C 6 164 0.12 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 4- C 5), C 5- C 6, ( C 6- H 11), ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, C 4 165 0.12 ( C 1- C 2), ( C 1- C 2), C 1- C 16, C 1- C 16, C 2-Br 14, ( C 16- C 17), ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, C 2 166 0.12 ( C 1- C 2), C 1-Br 14, ( C 1- C 16), C 2-Br 14, C 16- C 17, ( C 16- C 21), ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, C 1, (Br 14), C 16 167 0.12 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 16- C 17), ( C 16- C 21), ( C 17- C 18), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, C 17, C 18 168 0.12 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 21), ( C 19- C 20), ( C 19- C 20), C 20- C 21, C 20- C 21, ( C 21- H 22), H 22 169 0.12 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 6- C 7), C 7- C 8, ( C 8- H 9), ( C 16- C 21), ( C 19- C 20), C 20- C 21, H 9 170 0.12 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 16- C 21), ( C 17- C 18), C 18- C 19, C 18- C 19, ( C 18- H 25), ( C 19- C 20), ( C 19- C 20), C 20- C 21, H 25 171 0.11 ( C 1- C 2), C 1-Br 14, ( C 2- C 3), C 2-Br 14, ( C 3- C 8), C 2, C 3, (Br 14) 172 0.11 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 21), C 17- C 18, ( C 17- H 26), ( C 18- C 19), ( C 19- C 20), C 20- C 21, H 26 173 0.11 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 4- C 5), C 5- C 6, ( C 6- H 11), ( C 16- C 21), C 4 174 0.11 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 11), ( C 7- C 8), ( C 7- C 8), ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, H 11 175 0.11 ( C 1- C 2), C 1-Br 14, C 2-Br 14, ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 6, (Br 14) 176 0.10 ( C 1- C 2), C 1- C 16, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 21), ( C 19- C 20), C 20- C 21, Br 14 177 0.10 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, (Br 14), C 17 178 0.10 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), ( C 19- C 20), C 20- C 21, C 20- C 21, ( C 21- H 22), H 22 179 0.10 ( C 1- C 2), C 1- C 16, C 2-Br 14, ( C 6- C 7), C 7- C 8, ( C 8- H 9), ( C 16- C 21), ( C 17- C 18), C 18- C 19, ( C 19- C 20), C 20- C 21, H 9 others 2.82 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0770 1.1233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.0604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0629 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.1233 0.0458 0.9464 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.0604 --- 0.9099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0629 --- 0.0365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.9464 0.0256 1.4934 0.0000 0.0000 0.0000 1.5060 0.0000 c 0.0000 0.9099 --- 1.4130 0.0000 0.0000 0.0000 1.4222 0.0000 i 0.0000 0.0365 --- 0.0803 0.0000 0.0000 0.0000 0.0838 0.0000 4. C t 0.0000 0.0000 1.4934 0.0174 1.4960 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4130 --- 1.4632 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0803 --- 0.0328 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4960 0.0228 1.4926 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4632 --- 1.4554 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0328 --- 0.0372 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4926 0.0209 1.5074 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.4554 --- 1.4695 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0372 --- 0.0378 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.5074 0.0232 1.4815 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.4695 --- 1.4454 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0378 --- 0.0362 0.0000 8. C t 0.0000 0.0000 1.5060 0.0000 0.0000 0.0000 1.4815 0.0168 0.9678 c 0.0000 0.0000 1.4222 0.0000 0.0000 0.0000 1.4454 --- 0.7177 i 0.0000 0.0000 0.0838 0.0000 0.0000 0.0000 0.0362 --- 0.2501 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9678 0.0139 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7177 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2501 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9686 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7179 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2507 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9730 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7227 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2504 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.9699 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7188 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2511 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.9660 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7170 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2490 0.0000 0.0000 0.0000 0.0000 0.0000 14. Br t 0.4264 0.8653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0691 0.7612 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3573 0.1041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.9605 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6645 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. C t 1.3941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.2601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. 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 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H t 0.0000 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 27. H t 0.9515 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6787 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2727 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 0.4264 0.0000 1.3941 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0691 0.0000 1.2601 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.3573 0.0000 0.1340 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.8653 0.9605 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7612 0.6645 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1041 0.2960 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.9660 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7170 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2490 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.9699 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2511 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.9730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.9686 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2507 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0148 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. Br t 0.0000 0.0000 0.0000 0.0000 2.5662 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 0.0187 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. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0434 1.2509 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 1.1578 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0931 0.0000 17. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.2509 0.0595 1.5370 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1578 --- 1.4608 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0931 --- 0.0762 18. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5370 0.0230 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4608 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0762 --- 19. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4297 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.3538 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0759 20. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.2466 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1592 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0874 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9770 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7041 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2730 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9686 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7025 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2661 0.0000 27. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 22 23 24 25 26 27 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9515 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6787 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2727 2. 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 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 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 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. 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 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0000 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 11. 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 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. 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 14. Br 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 15. 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 16. C t 0.0000 0.0000 1.2466 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.1592 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9686 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7025 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2661 0.0000 18. C t 1.4297 0.0000 0.0000 0.0000 0.0000 0.0000 0.9770 0.0000 0.0000 c 1.3538 0.0000 0.0000 0.0000 0.0000 0.0000 0.7041 0.0000 0.0000 i 0.0759 0.0000 0.0000 0.0000 0.0000 0.0000 0.2730 0.0000 0.0000 19. C t 0.0437 1.4098 0.0000 0.0000 0.0000 0.9691 0.0000 0.0000 0.0000 c --- 1.3381 0.0000 0.0000 0.0000 0.7023 0.0000 0.0000 0.0000 i --- 0.0717 0.0000 0.0000 0.0000 0.2668 0.0000 0.0000 0.0000 20. C t 1.4098 0.0216 1.5562 0.0000 0.9774 0.0000 0.0000 0.0000 0.0000 c 1.3381 --- 1.4866 0.0000 0.7047 0.0000 0.0000 0.0000 0.0000 i 0.0717 --- 0.0695 0.0000 0.2727 0.0000 0.0000 0.0000 0.0000 21. C t 0.0000 1.5562 0.0556 0.9671 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4866 --- 0.7065 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0695 --- 0.2606 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.9671 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7065 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2606 --- 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.9774 0.0000 0.0000 0.0089 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7047 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2727 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 24. H t 0.9691 0.0000 0.0000 0.0000 0.0000 0.0033 0.0000 0.0000 0.0000 c 0.7023 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.2668 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0098 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 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0099 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 27. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0207 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 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.8953 3.0683 0.8270 7.9446 2. C 3.8955 3.3960 0.4996 7.8826 3. C 3.9458 3.7452 0.2006 7.9427 4. C 3.9554 3.5933 0.3621 7.9456 5. C 3.9586 3.6375 0.3211 7.9628 6. C 3.9730 3.6476 0.3254 7.9880 7. C 3.9575 3.6328 0.3247 7.9615 8. C 3.9553 3.5852 0.3701 7.9441 9. H 0.9678 0.7177 0.2501 1.9633 10. H 0.9686 0.7179 0.2507 1.9661 11. H 0.9730 0.7227 0.2504 1.9839 12. H 0.9699 0.7188 0.2511 1.9678 13. H 0.9660 0.7170 0.2490 1.9616 14. Br 1.2918 0.8303 0.4615 7.7160 15. H 0.9605 0.6645 0.2960 1.9585 16. C 3.8916 3.5771 0.3145 7.8700 17. C 3.7565 3.3211 0.4354 7.6320 18. C 3.9438 3.5187 0.4251 7.9336 19. C 3.8086 3.3942 0.4144 7.7048 20. C 3.9434 3.5295 0.4139 7.9300 21. C 3.7698 3.3523 0.4175 7.6508 22. H 0.9671 0.7065 0.2606 1.9556 23. H 0.9774 0.7047 0.2727 1.9725 24. H 0.9691 0.7023 0.2668 1.9448 25. H 0.9770 0.7041 0.2730 1.9738 26. H 0.9686 0.7025 0.2661 1.9569 27. H 0.9515 0.6787 0.2727 1.9444 $NRTSTR STR ! Wgt=3.61%; rhoNL=4.05360; D(0)=0.12393 LONE 14 3 END BOND D 1 2 S 1 16 S 1 27 S 2 3 S 2 15 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 16 17 D 16 21 D 17 18 S 17 26 S 18 19 S 18 25 D 19 20 S 19 24 S 20 21 S 20 23 S 21 22 END END STR ! Wgt=3.57%; rhoNL=4.01589; D(0)=0.12335 LONE 14 3 END BOND D 1 2 S 1 16 S 1 27 S 2 3 S 2 15 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 16 17 S 16 21 S 17 18 S 17 26 D 18 19 S 18 25 S 19 20 S 19 24 D 20 21 S 20 23 S 21 22 END END STR ! Wgt=2.97%; rhoNL=3.20767; D(0)=0.11025 LONE 14 2 END BOND S 1 2 S 1 14 S 1 16 S 1 27 S 2 3 S 2 14 S 2 15 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 16 17 D 16 21 D 17 18 S 17 26 S 18 19 S 18 25 D 19 20 S 19 24 S 20 21 S 20 23 S 21 22 END END STR ! Wgt=2.94%; rhoNL=3.16996; D(0)=0.10960 LONE 14 2 END BOND S 1 2 S 1 14 S 1 16 S 1 27 S 2 3 S 2 14 S 2 15 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 16 17 S 16 21 S 17 18 S 17 26 D 18 19 S 18 25 S 19 20 S 19 24 D 20 21 S 20 23 S 21 22 END END STR ! Wgt=2.87%; rhoNL=3.02006; D(0)=0.10697 LONE 14 3 END BOND S 1 2 D 1 16 S 1 27 S 2 3 S 2 14 S 2 15 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 16 17 S 16 21 D 17 18 S 17 26 S 18 19 S 18 25 S 19 20 S 19 24 D 20 21 S 20 23 S 21 22 END END STR ! Wgt=2.85%; rhoNL=3.13133; D(0)=0.10893 LONE 14 3 END BOND S 1 2 D 1 16 S 1 27 S 2 3 S 2 14 S 2 15 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 16 17 S 16 21 S 17 18 S 17 26 D 18 19 S 18 25 S 19 20 S 19 24 D 20 21 S 20 23 S 21 22 END END STR ! Wgt=2.84%; rhoNL=3.17311; D(0)=0.10965 LONE 14 3 END BOND S 1 2 D 1 16 S 1 27 S 2 3 S 2 14 S 2 15 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 16 17 S 16 21 D 17 18 S 17 26 S 18 19 S 18 25 D 19 20 S 19 24 S 20 21 S 20 23 S 21 22 END END STR ! Wgt=2.79%; rhoNL=2.97654; D(0)=0.10620 LONE 14 3 END BOND S 1 2 D 1 16 S 1 27 S 2 3 S 2 14 S 2 15 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 16 17 S 16 21 D 17 18 S 17 26 S 18 19 S 18 25 S 19 20 S 19 24 D 20 21 S 20 23 S 21 22 END END STR ! Wgt=2.78%; rhoNL=4.01010; D(0)=0.12326 LONE 14 3 END BOND D 1 2 S 1 16 S 1 27 S 2 3 S 2 15 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 16 17 D 16 21 D 17 18 S 17 26 S 18 19 S 18 25 D 19 20 S 19 24 S 20 21 S 20 23 S 21 22 END END STR ! Wgt=2.77%; rhoNL=3.08781; D(0)=0.10817 LONE 14 3 END BOND S 1 2 D 1 16 S 1 27 S 2 3 S 2 14 S 2 15 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 16 17 S 16 21 S 17 18 S 17 26 D 18 19 S 18 25 S 19 20 S 19 24 D 20 21 S 20 23 S 21 22 END END STR ! Wgt=2.76%; rhoNL=3.12959; D(0)=0.10890 LONE 14 3 END BOND S 1 2 D 1 16 S 1 27 S 2 3 S 2 14 S 2 15 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 16 17 S 16 21 D 17 18 S 17 26 S 18 19 S 18 25 D 19 20 S 19 24 S 20 21 S 20 23 S 21 22 END END STR ! Wgt=2.74%; rhoNL=3.97239; D(0)=0.12268 LONE 14 3 END BOND D 1 2 S 1 16 S 1 27 S 2 3 S 2 15 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 16 17 S 16 21 S 17 18 S 17 26 D 18 19 S 18 25 S 19 20 S 19 24 D 20 21 S 20 23 S 21 22 END END STR ! Wgt=2.67%; rhoNL=3.25120; D(0)=0.11099 LONE 14 2 END BOND S 1 2 S 1 14 S 1 16 S 1 27 S 2 3 S 2 14 S 2 15 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 16 17 D 16 21 D 17 18 S 17 26 S 18 19 S 18 25 D 19 20 S 19 24 S 20 21 S 20 23 S 21 22 END END STR ! Wgt=2.64%; rhoNL=3.21349; D(0)=0.11035 LONE 14 2 END BOND S 1 2 S 1 14 S 1 16 S 1 27 S 2 3 S 2 14 S 2 15 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 16 17 S 16 21 S 17 18 S 17 26 D 18 19 S 18 25 S 19 20 S 19 24 D 20 21 S 20 23 S 21 22 END END STR ! Wgt=1.47%; rhoNL=4.56914; D(0)=0.13157 LONE 1 1 14 3 END BOND S 1 2 S 1 16 S 1 27 S 2 3 S 2 14 S 2 15 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 16 17 D 16 21 D 17 18 S 17 26 S 18 19 S 18 25 D 19 20 S 19 24 S 20 23 S 21 22 END END STR ! Wgt=1.46%; rhoNL=4.53188; D(0)=0.13103 LONE 1 1 14 3 END BOND S 1 2 S 1 16 S 1 27 S 2 3 S 2 14 S 2 15 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 16 17 S 16 21 S 17 26 D 18 19 S 18 25 S 19 20 S 19 24 D 20 21 S 20 23 S 21 22 END END STR ! Wgt=1.39%; rhoNL=4.52562; D(0)=0.13094 LONE 1 1 14 3 END BOND S 1 2 S 1 16 S 1 27 S 2 3 S 2 14 S 2 15 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 16 17 D 16 21 D 17 18 S 17 26 S 18 19 S 18 25 D 19 20 S 19 24 S 20 23 S 21 22 END END STR ! Wgt=1.38%; rhoNL=4.48836; D(0)=0.13040 LONE 1 1 14 3 END BOND S 1 2 S 1 16 S 1 27 S 2 3 S 2 14 S 2 15 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 16 17 S 16 21 S 17 26 D 18 19 S 18 25 S 19 20 S 19 24 D 20 21 S 20 23 S 21 22 END END STR ! Wgt=1.16%; rhoNL=4.26084; D(0)=0.12706 LONE 14 2 17 1 END BOND S 1 14 D 1 16 S 1 27 S 2 3 S 2 14 S 2 15 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 16 17 S 16 21 S 17 18 S 17 26 D 18 19 S 18 25 S 19 20 S 19 24 D 20 21 S 20 23 S 21 22 END END $END NBO analysis completed in 486.62 CPU seconds (491 wall seconds) Maximum scratch memory used by NBO was 68966194 words (526.17 MB) Maximum scratch memory used by G16NBO was 115014 words (0.88 MB) Opening RunExU unformatted file "/scratch/webmo-13362/515573/Gau-19795.EUF" Read unf file /scratch/webmo-13362/515573/Gau-19795.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C14H12Br(+1) trans-stilbene bromonium cation (H2O solvent, C1) NAtoms= 27 NBasis= 264 NBsUse= 264 ICharg= 1 Multip= 1 NE= 130 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= 27 LenBuf= 4000 NRI=1 N= 27 Recovered energy= -3112.22059957 dipole= 2.978356216490 -1.655171150454 0.145263178130 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\SP\RB3LYP\6-31G(d)\C14H12Br1(1+)\BESSELMAN\12-Se p-2020\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,S olvent=Water) Geom=Connectivity\\C14H12Br(+1) trans-stilbene bromonium cation (H2O solvent, C1)\\1,1\C\C,1,1.475900915\C,2,1.49796981,1,115. 0463914\C,3,1.404163677,2,122.215531,1,56.06141998,0\C,4,1.391808935,3 ,119.9802878,2,-177.1713191,0\C,5,1.399202127,4,120.1673709,3,0.049365 9,0\C,6,1.395979642,5,120.0287501,4,-0.30675485,0\C,3,1.40209338,2,118 .0301634,1,-121.4693576,0\H,8,1.086347865,3,119.9555334,2,-2.59466002, 0\H,7,1.085713859,8,119.679125,3,179.9531098,0\H,6,1.086007021,7,120.0 362321,8,179.811035,0\H,5,1.085712444,6,120.1628787,7,179.2866306,0\H, 4,1.08619659,3,120.2172882,2,4.81861578,0\Br,1,2.651691835,2,49.814711 95,3,-118.9267909,0\H,2,1.085697154,1,114.4648797,14,108.9491067,0\C,1 ,1.394520908,2,127.8874793,3,135.9964296,0\C,16,1.432828114,1,117.3337 524,2,-178.6070121,0\C,17,1.380376594,16,120.3207368,1,178.5322915,0\C ,18,1.403675426,17,119.3105964,16,0.28811573,0\C,19,1.407945547,18,121 .5344288,17,-0.03856648,0\C,20,1.378501111,19,119.8718738,18,-0.150034 68,0\H,21,1.083478962,20,119.7983227,19,179.8501319,0\H,20,1.084150076 ,19,119.8554069,18,179.9256379,0\H,19,1.085792611,18,119.2996297,17,17 9.9462366,0\H,18,1.084113992,17,120.5070228,16,-179.7493508,0\H,17,1.0 85229866,16,118.9730781,1,-1.18114535,0\H,1,1.087520364,2,115.0223548, 3,-42.29000892,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-3112.2205996\ RMSD=4.091e-09\Dipole=-0.8492831,-2.0262747,-2.6084915\Quadrupole=-0.8 829707,-7.5340704,8.4170411,11.6667924,14.0683046,5.4107148\PG=C01 [X( C14H12Br1)]\\@ The archive entry for this job was punched. JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 1 hours 41 minutes 50.5 seconds. Elapsed time: 0 days 0 hours 9 minutes 11.8 seconds. File lengths (MBytes): RWF= 126 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat Sep 12 10:45:52 2020.