Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556540/Gau-25463.inp" -scrdir="/scratch/webmo-13362/556540/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 25464. 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 30-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; -------------- C16H14O2Br(+1) -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 Br 1 B2 2 A1 C 2 B3 1 A2 3 D1 0 C 4 B4 2 A3 1 D2 0 C 5 B5 4 A4 2 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 5 B9 4 A8 2 D7 0 H 10 B10 5 A9 4 D8 0 H 9 B11 10 A10 5 D9 0 H 8 B12 9 A11 10 D10 0 H 7 B13 8 A12 9 D11 0 H 6 B14 5 A13 4 D12 0 O 4 B15 2 A14 1 D13 0 H 2 B16 1 A15 3 D14 0 C 1 B17 2 A16 3 D15 0 C 18 B18 1 A17 2 D16 0 C 19 B19 18 A18 1 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 C 22 B22 21 A21 20 D20 0 H 23 B23 22 A22 21 D21 0 H 22 B24 21 A23 20 D22 0 O 21 B25 20 A24 19 D23 0 C 26 B26 21 A25 20 D24 0 H 27 B27 26 A26 21 D25 0 H 27 B28 26 A27 21 D26 0 H 27 B29 26 A28 21 D27 0 H 20 B30 19 A29 18 D28 0 H 19 B31 18 A30 1 D29 0 H 1 B32 2 A31 3 D30 0 Variables: B1 1.47636 B2 2.6991 B3 1.5539 B4 1.47527 B5 1.40771 B6 1.38974 B7 1.3986 B8 1.39769 B9 1.40699 B10 1.08546 B11 1.08562 B12 1.08613 B13 1.08563 B14 1.08474 B15 1.22019 B16 1.08747 B17 1.3811 B18 1.4419 B19 1.36477 B20 1.42473 B21 1.42728 B22 1.3686 B23 1.08473 B24 1.08303 B25 1.31464 B26 1.44674 B27 1.09322 B28 1.08832 B29 1.09322 B30 1.08441 B31 1.08601 B32 1.08802 A1 46.8875 A2 111.79718 A3 118.8975 A4 117.37972 A5 120.16996 A6 119.96021 A7 120.28978 A8 123.11983 A9 120.95603 A10 119.86026 A11 119.79995 A12 120.12913 A13 118.76344 A14 117.14624 A15 115.58181 A16 128.23695 A17 118.47052 A18 121.25782 A19 119.63085 A20 120.51592 A21 119.44533 A22 119.01055 A23 120.37284 A24 115.28889 A25 121.64006 A26 110.20055 A27 104.8539 A28 110.20317 A29 122.21931 A30 118.65387 A31 113.18958 D1 114.93265 D2 169.15961 D3 -170.90929 D4 179.16202 D5 0.29365 D6 0.18377 D7 8.81431 D8 2.92716 D9 -179.49573 D10 179.89598 D11 -179.79333 D12 -0.56765 D13 -8.53972 D14 -113.82496 D15 97.62007 D16 179.29138 D17 -179.01337 D18 -0.51341 D19 -0.01749 D20 0.34864 D21 -179.25134 D22 -179.54205 D23 -179.89147 D24 179.91193 D25 61.39737 D26 179.92416 D27 -61.55087 D28 179.63161 D29 0.56732 D30 -83.43755 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 1.476357 3 35 0 1.970382 0.000000 1.844657 4 6 0 -0.608217 1.308338 2.053354 5 6 0 -0.908970 1.379058 3.495915 6 6 0 -1.635604 2.495229 3.951768 7 6 0 -1.965807 2.611862 5.296659 8 6 0 -1.570349 1.621340 6.201405 9 6 0 -0.840030 0.514382 5.760039 10 6 0 -0.509977 0.390145 4.413782 11 1 0 0.087407 -0.458481 4.095666 12 1 0 -0.523373 -0.246544 6.466646 13 1 0 -1.827565 1.714067 7.252553 14 1 0 -2.530111 3.472254 5.642891 15 1 0 -1.932871 3.252884 3.234658 16 8 0 -0.847996 2.206602 1.263106 17 1 0 -0.396213 -0.897276 1.945924 18 6 0 -0.143848 -1.075220 -0.854786 19 6 0 -0.126960 -0.830768 -2.275710 20 6 0 -0.284215 -1.848519 -3.171290 21 6 0 -0.457976 -3.181535 -2.699354 22 6 0 -0.468297 -3.459148 -1.299373 23 6 0 -0.316704 -2.431297 -0.408522 24 1 0 -0.313336 -2.651840 0.653548 25 1 0 -0.593154 -4.474323 -0.943318 26 8 0 -0.599348 -4.094475 -3.634679 27 6 0 -0.782647 -5.492208 -3.309407 28 1 0 -1.699232 -5.627717 -2.729195 29 1 0 -0.870125 -5.993405 -4.271487 30 1 0 0.086837 -5.870378 -2.765235 31 1 0 -0.279938 -1.681623 -4.242767 32 1 0 0.007464 0.187921 -2.627307 33 1 0 0.114299 0.993564 -0.428436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476357 0.000000 3 Br 2.699104 2.004507 0.000000 4 C 2.509570 1.553899 2.899047 0.000000 5 C 3.866452 2.608954 3.594318 1.475275 0.000000 6 C 4.951549 3.876729 4.865102 2.463374 1.407706 7 C 6.224212 5.028014 5.850788 3.749833 2.424745 8 C 6.599406 5.236489 5.843524 4.269660 2.795675 9 C 5.843654 4.395471 4.846980 3.797843 2.424597 10 C 4.460242 3.006785 3.592325 2.534629 1.406990 11 H 4.122175 2.660568 2.970326 2.788651 2.174630 12 H 6.492474 5.023713 5.257602 4.679957 3.408300 13 H 7.673171 6.296226 6.826988 5.355660 3.881801 14 H 7.092266 5.984815 6.836488 4.610964 3.408676 15 H 4.977977 4.172393 5.267707 2.632764 2.151244 16 O 2.680228 2.373534 3.626368 1.220191 2.382013 17 H 2.179153 1.087465 2.533007 2.218382 2.801265 18 C 1.381104 2.571190 3.593474 3.788702 5.053463 19 C 2.425933 3.845036 4.697493 4.852647 6.229489 20 C 3.681695 5.009833 5.801720 6.112907 7.433653 21 C 4.197430 5.269580 6.055338 6.539860 7.706086 22 C 3.724698 4.459785 5.272360 5.830032 6.826215 23 C 2.485638 3.092617 4.027255 4.486723 5.487642 24 H 2.749102 2.794182 3.696804 4.210632 4.968095 25 H 4.610992 5.121154 5.862088 6.513020 7.353135 26 O 5.507707 6.576218 7.306940 7.845011 8.994488 27 C 6.459803 7.326693 8.019220 8.662393 9.671745 28 H 6.481288 7.228088 8.127569 8.495407 9.405924 29 H 7.411047 8.349595 9.022006 9.663729 10.709213 30 H 6.489638 7.242926 7.698063 8.673861 9.630574 31 H 4.572450 5.967798 6.704367 6.977735 8.345697 32 H 2.634030 4.107972 4.887415 4.852112 6.304959 33 H 1.088022 2.151388 3.098251 2.603919 4.073845 6 7 8 9 10 6 C 0.000000 7 C 1.389737 0.000000 8 C 2.414292 1.398602 0.000000 9 C 2.797594 2.425184 1.397685 0.000000 10 C 2.431433 2.799096 2.415745 1.391682 0.000000 11 H 3.422554 3.883951 3.392336 2.139332 1.085464 12 H 3.883167 3.408808 2.157661 1.085622 2.149373 13 H 3.397388 2.156541 1.086127 2.154546 3.398151 14 H 2.148166 1.085629 2.158463 3.408680 3.884719 15 H 1.084738 2.159593 3.405136 3.882170 3.407379 16 O 2.816476 4.205150 5.025050 4.804798 3.652469 17 H 4.131415 5.099519 5.082434 4.091115 2.785806 18 C 6.170608 7.399620 7.687403 6.838671 5.480799 19 C 7.219401 8.519027 8.941906 8.178702 6.810773 20 C 8.451766 9.717453 10.076779 9.255316 7.911757 21 C 8.823258 9.988655 10.174895 9.239432 7.959667 22 C 8.024443 9.088857 9.126201 8.109403 6.889044 23 C 6.709865 7.791154 7.854084 6.855804 5.590395 24 H 6.254516 7.210805 7.114694 6.031469 4.840631 25 H 8.580397 9.541253 9.442408 8.359612 7.236607 26 O 10.102090 11.252154 11.417615 10.467103 9.213986 27 C 10.828266 11.880244 11.902881 10.878294 9.712058 28 H 10.517678 11.505479 11.503088 10.513358 9.415472 29 H 11.843343 12.915129 12.967502 11.957580 10.784865 30 H 10.865924 11.880904 11.801387 10.691330 9.544036 31 H 9.297007 10.596076 11.029753 10.256329 8.903987 32 H 7.162931 8.518129 9.082419 8.436374 7.062972 33 H 4.950085 6.302574 6.869274 6.279935 4.919442 11 12 13 14 15 11 H 0.000000 12 H 2.457543 0.000000 13 H 4.284043 2.482451 0.000000 14 H 4.969505 4.305232 2.485116 0.000000 15 H 4.312434 4.967739 4.303781 2.490865 0.000000 16 O 4.000130 5.761956 6.088976 4.859415 2.481668 17 H 2.246735 4.569086 6.085080 6.108508 4.609336 18 C 4.994079 7.377948 8.737504 8.282124 6.217446 19 C 6.385842 8.770818 10.007799 9.327131 7.092368 20 C 7.408033 9.773092 11.123419 10.537763 8.353355 21 C 7.340624 9.624656 11.175113 10.870129 8.876348 22 C 6.198327 8.404458 10.086883 10.024492 8.231268 23 C 4.933865 7.216911 8.840748 8.739033 6.942238 24 H 4.101170 6.294575 8.056110 8.204399 6.644606 25 H 6.479314 8.531503 10.343706 10.501335 8.885946 26 O 8.570317 10.809678 12.400787 12.126688 10.146417 27 C 8.996139 11.097542 12.828767 12.789013 10.982915 28 H 8.745960 10.719289 12.391673 12.393210 10.699869 29 H 10.077773 12.184176 13.896954 13.807576 11.956818 30 H 8.738455 10.827164 12.710028 12.838605 11.104586 31 H 8.435668 10.807879 12.085870 11.373301 9.110073 32 H 6.754450 9.119788 10.164059 9.253233 6.893586 33 H 4.751490 7.034675 7.955348 7.070914 4.765887 16 17 18 19 20 16 O 0.000000 17 H 3.210047 0.000000 18 C 3.968834 2.817682 0.000000 19 C 4.718975 4.230735 1.441896 0.000000 20 C 6.035372 5.206082 2.446198 1.364774 0.000000 21 C 6.699643 5.176897 2.817387 2.411462 1.424727 22 C 6.229862 4.135255 2.446638 2.824557 2.476304 23 C 4.958500 2.811221 1.438046 2.466594 2.823751 24 H 4.925635 2.180734 2.188500 3.454213 3.908396 25 H 7.040455 4.602366 3.429813 3.907441 3.457477 26 O 7.984591 6.434787 4.129309 3.566754 2.314813 27 C 8.954541 6.991512 5.093428 4.819489 3.680214 28 H 8.834003 6.777291 5.163125 5.068372 4.059563 29 H 9.893044 8.053032 6.032402 5.584643 4.328256 30 H 9.074086 6.867321 5.166873 5.067840 4.059299 31 H 6.764290 6.239281 3.444512 2.148644 1.084406 32 H 4.465669 4.717526 2.181800 1.086010 2.127929 33 H 2.293204 3.077903 2.127976 2.607454 3.969824 21 22 23 24 25 21 C 0.000000 22 C 1.427278 0.000000 23 C 2.414689 1.368602 0.000000 24 H 3.397565 2.118881 1.084732 0.000000 25 H 2.184773 1.083026 2.129879 2.439205 0.000000 26 O 1.314641 2.423731 3.640624 4.533420 2.718042 27 C 2.411801 2.876176 4.242807 4.898260 2.582707 28 H 2.743248 2.874419 4.184973 4.713756 2.396473 29 H 3.247781 3.926498 5.283690 5.977628 3.668928 30 H 2.744273 2.875927 4.188581 4.712451 2.393896 31 H 2.159527 3.443638 3.907019 4.991627 4.334010 32 H 3.402214 3.910354 3.447955 4.350996 4.993303 33 H 4.787068 4.574341 3.451933 3.826557 5.537453 26 27 28 29 30 26 O 0.000000 27 C 1.446740 0.000000 28 H 2.092959 1.093223 0.000000 29 H 2.021083 1.088324 1.788801 0.000000 30 H 2.092992 1.093224 1.802838 1.788773 0.000000 31 H 2.508714 3.955304 4.458357 4.352081 4.456825 32 H 4.440939 5.775240 6.061752 6.456182 6.060388 33 H 6.056190 7.153303 7.240425 8.034667 7.250868 31 32 33 31 H 0.000000 32 H 2.487470 0.000000 33 H 4.675594 2.344251 0.000000 Stoichiometry C16H14BrO2(1+) Framework group C1[X(C16H14BrO2)] Deg. of freedom 93 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 -0.573714 0.308385 0.969420 2 6 0 0.635772 0.167796 0.134549 3 35 0 0.852967 2.050251 -0.519085 4 6 0 1.882733 -0.205045 0.983477 5 6 0 3.117875 -0.620291 0.291790 6 6 0 4.160780 -1.137082 1.083568 7 6 0 5.343426 -1.562071 0.490187 8 6 0 5.501233 -1.470823 -0.896485 9 6 0 4.475307 -0.949895 -1.689980 10 6 0 3.287200 -0.526515 -1.101823 11 1 0 2.515674 -0.092590 -1.730066 12 1 0 4.605466 -0.868382 -2.764684 13 1 0 6.426433 -1.801817 -1.359215 14 1 0 6.143295 -1.964016 1.104385 15 1 0 4.019314 -1.199410 2.157234 16 8 0 1.759290 -0.175015 2.197036 17 1 0 0.524350 -0.450421 -0.753130 18 6 0 -1.882678 0.024610 0.632472 19 6 0 -2.907686 0.227551 1.626071 20 6 0 -4.216631 -0.053351 1.360805 21 6 0 -4.584833 -0.546566 0.075887 22 6 0 -3.596227 -0.748067 -0.933656 23 6 0 -2.285138 -0.470110 -0.656425 24 1 0 -1.541313 -0.614158 -1.432710 25 1 0 -3.879704 -1.116089 -1.911994 26 8 0 -5.867085 -0.786275 -0.087360 27 6 0 -6.392038 -1.288360 -1.338516 28 1 0 -5.954876 -2.263990 -1.566930 29 1 0 -7.463065 -1.386842 -1.172231 30 1 0 -6.199789 -0.573220 -2.142726 31 1 0 -4.999169 0.087798 2.098130 32 1 0 -2.618958 0.605196 2.602513 33 1 0 -0.361439 0.668500 1.973934 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6115291 0.1241848 0.1198197 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 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 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 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 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 **** 23 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 **** 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 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 27 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 **** 28 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 **** 29 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 **** 30 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 **** 31 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 **** 32 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 **** 33 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 328 symmetry adapted cartesian basis functions of A symmetry. There are 328 symmetry adapted basis functions of A symmetry. 328 basis functions, 643 primitive gaussians, 328 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1662.8077986728 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 328 RedAO= T EigKep= 4.54D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3340.02035647 A.U. after 16 cycles NFock= 16 Conv=0.68D-08 -V/T= 2.0070 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -483.04935 -62.01061 -56.53157 -56.52721 -56.52681 Alpha occ. eigenvalues -- -19.36387 -19.26539 -10.44768 -10.40840 -10.40375 Alpha occ. eigenvalues -- -10.39956 -10.38505 -10.38098 -10.37601 -10.37264 Alpha occ. eigenvalues -- -10.36479 -10.35485 -10.30968 -10.30664 -10.29796 Alpha occ. eigenvalues -- -10.29752 -10.29444 -10.29112 -8.72081 -6.67550 Alpha occ. eigenvalues -- -6.66162 -6.66053 -2.79084 -2.78728 -2.78640 Alpha occ. eigenvalues -- -2.77534 -2.77533 -1.25110 -1.16820 -1.03567 Alpha occ. eigenvalues -- -0.98685 -0.96233 -0.93411 -0.92924 -0.88355 Alpha occ. eigenvalues -- -0.87065 -0.85162 -0.84400 -0.80526 -0.77797 Alpha occ. eigenvalues -- -0.75199 -0.72645 -0.70874 -0.69933 -0.67905 Alpha occ. eigenvalues -- -0.66185 -0.64775 -0.62927 -0.62415 -0.61153 Alpha occ. eigenvalues -- -0.59863 -0.59436 -0.57985 -0.57214 -0.56576 Alpha occ. eigenvalues -- -0.55433 -0.55190 -0.54685 -0.53220 -0.53175 Alpha occ. eigenvalues -- -0.52584 -0.51708 -0.50999 -0.49244 -0.48700 Alpha occ. eigenvalues -- -0.46227 -0.46014 -0.44771 -0.43303 -0.42867 Alpha occ. eigenvalues -- -0.41910 -0.40159 -0.37866 -0.35949 -0.35523 Alpha virt. eigenvalues -- -0.27224 -0.18918 -0.16628 -0.14718 -0.11098 Alpha virt. eigenvalues -- -0.10404 -0.06668 -0.05057 -0.03902 -0.02844 Alpha virt. eigenvalues -- -0.01923 -0.00251 0.00252 0.01029 0.01942 Alpha virt. eigenvalues -- 0.02760 0.03527 0.03971 0.04912 0.05017 Alpha virt. eigenvalues -- 0.06452 0.06818 0.07006 0.07916 0.10000 Alpha virt. eigenvalues -- 0.10661 0.11977 0.12473 0.14314 0.16521 Alpha virt. eigenvalues -- 0.16934 0.17443 0.20326 0.20746 0.21820 Alpha virt. eigenvalues -- 0.21992 0.24296 0.25433 0.27507 0.29603 Alpha virt. eigenvalues -- 0.31119 0.31237 0.32050 0.33043 0.33352 Alpha virt. eigenvalues -- 0.34446 0.35201 0.36043 0.37353 0.37459 Alpha virt. eigenvalues -- 0.38884 0.39050 0.39751 0.40512 0.41573 Alpha virt. eigenvalues -- 0.42101 0.42743 0.43270 0.43666 0.44025 Alpha virt. eigenvalues -- 0.44670 0.45278 0.45594 0.46365 0.47872 Alpha virt. eigenvalues -- 0.48617 0.49104 0.49406 0.50252 0.51036 Alpha virt. eigenvalues -- 0.51565 0.51789 0.52245 0.53867 0.55696 Alpha virt. eigenvalues -- 0.56775 0.58344 0.58946 0.60194 0.61854 Alpha virt. eigenvalues -- 0.62740 0.64565 0.66032 0.66601 0.68276 Alpha virt. eigenvalues -- 0.69477 0.69703 0.70932 0.71347 0.72458 Alpha virt. eigenvalues -- 0.72744 0.73914 0.74018 0.74992 0.75431 Alpha virt. eigenvalues -- 0.76127 0.76807 0.77882 0.79436 0.79748 Alpha virt. eigenvalues -- 0.80908 0.81700 0.82498 0.84300 0.85342 Alpha virt. eigenvalues -- 0.85679 0.88273 0.88860 0.89656 0.90406 Alpha virt. eigenvalues -- 0.91867 0.93646 0.94659 0.96105 0.97763 Alpha virt. eigenvalues -- 0.99649 1.00463 1.02973 1.04522 1.06678 Alpha virt. eigenvalues -- 1.06958 1.08102 1.11318 1.12527 1.13818 Alpha virt. eigenvalues -- 1.15470 1.17377 1.19797 1.20338 1.22244 Alpha virt. eigenvalues -- 1.24799 1.26030 1.27418 1.27995 1.28536 Alpha virt. eigenvalues -- 1.29344 1.32134 1.32727 1.33790 1.35096 Alpha virt. eigenvalues -- 1.35736 1.37101 1.37799 1.38891 1.39859 Alpha virt. eigenvalues -- 1.41036 1.44197 1.44848 1.52321 1.56707 Alpha virt. eigenvalues -- 1.59360 1.61494 1.62319 1.63894 1.65909 Alpha virt. eigenvalues -- 1.68205 1.69674 1.70458 1.71042 1.71810 Alpha virt. eigenvalues -- 1.72705 1.74083 1.76097 1.78152 1.78964 Alpha virt. eigenvalues -- 1.79690 1.79940 1.82028 1.83006 1.85151 Alpha virt. eigenvalues -- 1.86494 1.87412 1.88217 1.89935 1.92596 Alpha virt. eigenvalues -- 1.93596 1.93808 1.94720 1.95238 1.95950 Alpha virt. eigenvalues -- 1.98291 2.00316 2.03080 2.04268 2.05078 Alpha virt. eigenvalues -- 2.06046 2.07922 2.09273 2.12798 2.14220 Alpha virt. eigenvalues -- 2.15194 2.16136 2.17743 2.18353 2.20271 Alpha virt. eigenvalues -- 2.20460 2.27178 2.29325 2.30679 2.33638 Alpha virt. eigenvalues -- 2.36042 2.38803 2.42413 2.44613 2.47662 Alpha virt. eigenvalues -- 2.48667 2.49737 2.50385 2.53024 2.54224 Alpha virt. eigenvalues -- 2.55965 2.56551 2.58942 2.61141 2.64328 Alpha virt. eigenvalues -- 2.65328 2.67886 2.69763 2.76699 2.77556 Alpha virt. eigenvalues -- 2.81287 2.86500 2.89468 2.92620 3.03713 Alpha virt. eigenvalues -- 3.07950 3.23569 3.31751 3.85830 3.90177 Alpha virt. eigenvalues -- 3.91666 3.95373 3.98173 4.01017 4.02493 Alpha virt. eigenvalues -- 4.03244 4.08838 4.14264 4.18886 4.21448 Alpha virt. eigenvalues -- 4.23605 4.24665 4.35043 4.42622 4.59022 Alpha virt. eigenvalues -- 4.61668 8.52173 73.56910 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -483.04935 -62.01061 -56.53157 -56.52721 -56.52681 1 1 C 1S 0.00001 0.00009 -0.00020 -0.00016 -0.00005 2 2S 0.00003 0.00023 -0.00123 -0.00098 -0.00020 3 2PX 0.00008 0.00065 0.00005 0.00026 0.00013 4 2PY -0.00002 -0.00013 -0.00009 -0.00017 0.00008 5 2PZ -0.00005 -0.00045 -0.00002 0.00001 0.00012 6 3S -0.00060 -0.00495 0.01036 0.00847 0.00211 7 3PX 0.00092 0.00796 0.01304 0.00025 -0.00380 8 3PY 0.00058 0.00505 0.00274 0.00068 -0.00129 9 3PZ 0.00034 0.00282 -0.00476 -0.00338 -0.00106 10 4XX 0.00001 0.00009 -0.00003 0.00010 0.00007 11 4YY 0.00006 0.00047 -0.00012 -0.00022 -0.00012 12 4ZZ 0.00003 0.00023 -0.00002 -0.00003 -0.00009 13 4XY 0.00003 0.00023 0.00046 0.00020 -0.00004 14 4XZ -0.00001 -0.00005 -0.00047 -0.00019 0.00010 15 4YZ -0.00001 -0.00011 -0.00026 -0.00010 -0.00005 16 2 C 1S 0.00006 0.00047 0.00098 0.00005 -0.00012 17 2S 0.00029 0.00254 0.00533 0.00023 -0.00052 18 2PX -0.00001 -0.00009 0.00012 -0.00042 -0.00015 19 2PY -0.00013 -0.00114 0.00106 0.00012 -0.00034 20 2PZ 0.00010 0.00086 0.00012 0.00018 -0.00006 21 3S -0.00114 -0.00990 -0.03283 -0.00210 0.00428 22 3PX -0.00047 -0.00409 -0.00209 0.00590 0.00171 23 3PY -0.00031 -0.00262 -0.00491 -0.00165 0.00170 24 3PZ -0.00118 -0.01028 -0.01409 -0.00153 0.00262 25 4XX 0.00005 0.00037 0.00091 -0.00002 -0.00008 26 4YY -0.00008 -0.00072 0.00016 0.00020 -0.00029 27 4ZZ -0.00001 -0.00006 0.00126 -0.00007 0.00000 28 4XY 0.00000 0.00001 0.00015 0.00004 -0.00006 29 4XZ -0.00004 -0.00036 -0.00002 0.00039 0.00016 30 4YZ 0.00007 0.00065 0.00090 -0.00003 -0.00005 31 3 Br 1S 0.99479 -0.42152 -0.00011 -0.00003 -0.00005 32 2S 0.03204 1.16650 0.00224 -0.00017 -0.00001 33 3S -0.04253 -0.27725 -0.00483 0.00057 0.00034 34 4S -0.04275 -0.39854 -0.00305 0.00040 0.00017 35 5S -0.02415 -0.20900 0.00313 -0.00030 -0.00027 36 6S -0.01947 -0.16884 -0.01830 0.00238 0.00109 37 7PX -0.00000 -0.00013 0.12034 0.77963 0.57656 38 7PY -0.00003 -0.00088 0.89456 -0.31326 0.23688 39 7PZ 0.00001 0.00030 -0.37375 -0.49875 0.75249 40 8PX -0.00000 -0.00003 0.00756 0.04891 0.03610 41 8PY 0.00009 0.00066 0.05659 -0.01965 0.01476 42 8PZ -0.00003 -0.00027 -0.02371 -0.03127 0.04715 43 9PX 0.00001 0.00011 -0.00236 -0.01492 -0.01072 44 9PY -0.00039 -0.00334 -0.01915 0.00600 -0.00403 45 9PZ 0.00015 0.00131 0.00828 0.00947 -0.01415 46 10PX 0.00001 0.00010 0.00123 0.00690 0.00469 47 10PY 0.00057 0.00495 0.00866 -0.00314 0.00204 48 10PZ -0.00013 -0.00113 -0.00338 -0.00430 0.00610 49 11XX 0.04072 0.35831 0.00466 -0.00056 -0.00032 50 11YY 0.04072 0.35839 0.00458 -0.00056 -0.00030 51 11ZZ 0.04071 0.35828 0.00458 -0.00055 -0.00030 52 11XY -0.00000 0.00000 -0.00000 0.00001 -0.00001 53 11XZ -0.00000 -0.00003 -0.00002 -0.00001 -0.00002 54 11YZ 0.00000 -0.00000 0.00003 0.00000 -0.00001 55 12XX 0.01068 0.09244 0.00610 -0.00074 -0.00047 56 12YY 0.01069 0.09254 0.00729 -0.00049 -0.00082 57 12ZZ 0.01073 0.09286 0.00695 -0.00078 -0.00046 58 12XY -0.00000 -0.00004 -0.00002 -0.00010 -0.00006 59 12XZ 0.00002 0.00017 0.00014 0.00015 0.00011 60 12YZ -0.00006 -0.00052 -0.00074 0.00003 0.00003 61 4 C 1S -0.00001 -0.00013 -0.00035 0.00017 0.00013 62 2S -0.00013 -0.00115 -0.00166 0.00076 0.00063 63 2PX -0.00001 -0.00012 0.00029 0.00014 0.00006 64 2PY -0.00002 -0.00017 -0.00050 0.00004 0.00025 65 2PZ 0.00000 0.00004 0.00037 -0.00010 -0.00016 66 3S 0.00094 0.00828 0.01593 -0.00490 -0.00811 67 3PX -0.00150 -0.01298 -0.01469 -0.00144 0.00101 68 3PY 0.00094 0.00816 0.00893 -0.00019 -0.00223 69 3PZ 0.00074 0.00620 -0.00474 0.00586 -0.00071 70 4XX -0.00001 -0.00013 -0.00030 0.00010 0.00013 71 4YY 0.00002 0.00015 -0.00041 0.00024 0.00018 72 4ZZ 0.00006 0.00053 -0.00033 0.00022 0.00003 73 4XY -0.00005 -0.00046 -0.00053 0.00009 0.00027 74 4XZ 0.00002 0.00017 -0.00001 -0.00004 -0.00003 75 4YZ -0.00004 -0.00038 -0.00021 0.00006 0.00007 76 5 C 1S -0.00001 -0.00009 0.00002 -0.00006 0.00002 77 2S 0.00000 0.00003 0.00021 -0.00059 -0.00002 78 2PX 0.00005 0.00045 -0.00007 -0.00010 -0.00003 79 2PY -0.00004 -0.00036 0.00009 0.00014 0.00003 80 2PZ 0.00002 0.00014 -0.00022 -0.00005 -0.00009 81 3S -0.00017 -0.00158 -0.00023 0.00935 -0.00094 82 3PX -0.00126 -0.01077 0.00077 -0.00188 -0.00163 83 3PY 0.00029 0.00245 -0.00259 0.00120 0.00101 84 3PZ 0.00082 0.00717 0.01052 -0.00309 0.00246 85 4XX -0.00003 -0.00024 -0.00002 0.00020 0.00009 86 4YY -0.00004 -0.00037 -0.00006 -0.00000 0.00013 87 4ZZ -0.00006 -0.00048 -0.00007 0.00023 -0.00002 88 4XY 0.00000 0.00003 0.00010 -0.00013 -0.00010 89 4XZ -0.00002 -0.00021 -0.00009 0.00001 0.00006 90 4YZ 0.00001 0.00008 0.00001 -0.00009 0.00003 91 6 C 1S -0.00001 -0.00007 -0.00002 0.00002 -0.00000 92 2S -0.00005 -0.00046 0.00004 0.00012 0.00000 93 2PX -0.00001 -0.00008 0.00032 0.00002 -0.00002 94 2PY 0.00002 0.00018 -0.00005 -0.00004 -0.00003 95 2PZ -0.00001 -0.00011 -0.00008 0.00001 0.00001 96 3S 0.00067 0.00564 -0.00586 -0.00010 0.00087 97 3PX 0.00004 0.00032 -0.00006 -0.00009 0.00105 98 3PY 0.00003 0.00023 -0.00015 0.00003 -0.00034 99 3PZ -0.00049 -0.00419 0.00217 0.00057 -0.00111 100 4XX -0.00000 -0.00001 -0.00021 -0.00004 -0.00004 101 4YY -0.00001 -0.00010 -0.00009 0.00002 -0.00001 102 4ZZ 0.00002 0.00017 0.00003 -0.00002 0.00002 103 4XY -0.00001 -0.00009 0.00003 0.00004 0.00003 104 4XZ 0.00001 0.00012 0.00007 -0.00007 -0.00002 105 4YZ -0.00001 -0.00012 -0.00009 0.00003 0.00003 106 7 C 1S 0.00000 0.00000 -0.00005 -0.00001 0.00001 107 2S 0.00000 0.00002 -0.00031 -0.00003 0.00006 108 2PX 0.00001 0.00009 -0.00008 0.00000 0.00002 109 2PY -0.00000 -0.00004 0.00001 -0.00002 0.00001 110 2PZ -0.00001 -0.00004 0.00008 0.00005 0.00002 111 3S -0.00033 -0.00282 0.00354 -0.00021 -0.00170 112 3PX 0.00014 0.00121 -0.00162 -0.00041 0.00075 113 3PY -0.00007 -0.00059 0.00077 0.00021 -0.00034 114 3PZ 0.00006 0.00049 -0.00085 0.00009 0.00006 115 4XX -0.00000 -0.00002 0.00006 0.00001 -0.00000 116 4YY -0.00000 -0.00002 -0.00008 -0.00001 0.00001 117 4ZZ 0.00000 0.00000 0.00001 -0.00003 -0.00000 118 4XY -0.00000 -0.00003 -0.00009 -0.00001 0.00001 119 4XZ 0.00000 0.00002 -0.00006 -0.00000 0.00001 120 4YZ 0.00000 0.00001 0.00001 -0.00001 0.00000 121 8 C 1S -0.00000 -0.00002 0.00001 -0.00001 -0.00001 122 2S -0.00001 -0.00011 0.00004 -0.00006 -0.00007 123 2PX -0.00000 -0.00002 -0.00006 0.00005 -0.00002 124 2PY -0.00000 -0.00002 0.00001 -0.00001 0.00002 125 2PZ 0.00000 0.00001 -0.00007 -0.00006 -0.00003 126 3S 0.00037 0.00315 -0.00003 -0.00092 0.00149 127 3PX -0.00014 -0.00117 0.00041 -0.00004 -0.00090 128 3PY 0.00010 0.00087 0.00014 -0.00027 0.00031 129 3PZ -0.00001 -0.00010 -0.00126 0.00104 0.00018 130 4XX -0.00000 -0.00004 0.00001 -0.00001 0.00001 131 4YY -0.00000 0.00000 0.00003 -0.00005 -0.00002 132 4ZZ -0.00000 -0.00001 -0.00003 0.00001 0.00000 133 4XY -0.00001 -0.00004 -0.00003 0.00000 -0.00001 134 4XZ -0.00000 -0.00002 0.00002 0.00001 0.00001 135 4YZ -0.00000 -0.00003 -0.00002 0.00001 -0.00000 136 9 C 1S -0.00000 -0.00000 -0.00002 0.00002 0.00002 137 2S -0.00002 -0.00013 -0.00012 0.00018 0.00014 138 2PX -0.00000 -0.00004 0.00009 0.00006 0.00007 139 2PY 0.00002 0.00016 0.00001 -0.00009 -0.00003 140 2PZ 0.00001 0.00005 0.00006 -0.00009 -0.00001 141 3S -0.00005 -0.00035 0.00191 -0.00315 -0.00250 142 3PX -0.00027 -0.00235 -0.00235 0.00289 0.00026 143 3PY 0.00002 0.00019 0.00063 -0.00080 0.00024 144 3PZ -0.00032 -0.00275 -0.00089 0.00074 -0.00174 145 4XX 0.00003 0.00029 0.00009 -0.00018 -0.00005 146 4YY -0.00000 -0.00004 -0.00007 0.00004 0.00004 147 4ZZ -0.00000 -0.00003 -0.00002 0.00004 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0.71249 138 2PX 0.72955 139 2PY 0.59202 140 2PZ 0.75822 141 3S 0.52058 142 3PX 0.19955 143 3PY 0.37509 144 3PZ 0.24526 145 4XX -0.00295 146 4YY -0.02039 147 4ZZ 0.01424 148 4XY 0.00556 149 4XZ 0.00968 150 4YZ 0.00359 151 10 C 1S 1.99191 152 2S 0.71293 153 2PX 0.73315 154 2PY 0.58840 155 2PZ 0.75189 156 3S 0.52101 157 3PX 0.25525 158 3PY 0.38470 159 3PZ 0.22252 160 4XX 0.00235 161 4YY -0.01947 162 4ZZ 0.00393 163 4XY 0.00518 164 4XZ 0.01205 165 4YZ 0.00661 166 11 H 1S 0.53491 167 2S 0.32372 168 12 H 1S 0.53004 169 2S 0.30723 170 13 H 1S 0.52964 171 2S 0.30018 172 14 H 1S 0.52922 173 2S 0.30135 174 15 H 1S 0.52577 175 2S 0.29169 176 16 O 1S 1.99241 177 2S 0.90889 178 2PX 1.10069 179 2PY 0.83316 180 2PZ 0.92855 181 3S 1.06606 182 3PX 0.64685 183 3PY 0.54042 184 3PZ 0.43097 185 4XX -0.01383 186 4YY -0.01019 187 4ZZ -0.00030 188 4XY 0.00016 189 4XZ 0.00750 190 4YZ 0.01046 191 17 H 1S 0.52617 192 2S 0.25376 193 18 C 1S 1.99187 194 2S 0.71354 195 2PX 0.75920 196 2PY 0.61525 197 2PZ 0.73464 198 3S 0.43585 199 3PX 0.10576 200 3PY 0.36521 201 3PZ 0.08940 202 4XX 0.00360 203 4YY -0.02021 204 4ZZ -0.00036 205 4XY 0.00534 206 4XZ 0.01338 207 4YZ 0.00578 208 19 C 1S 1.99198 209 2S 0.72375 210 2PX 0.77165 211 2PY 0.54215 212 2PZ 0.73789 213 3S 0.53713 214 3PX 0.20375 215 3PY 0.35750 216 3PZ 0.26051 217 4XX 0.00163 218 4YY -0.02078 219 4ZZ 0.00785 220 4XY 0.00749 221 4XZ 0.01192 222 4YZ 0.00396 223 20 C 1S 1.99189 224 2S 0.71099 225 2PX 0.77800 226 2PY 0.60060 227 2PZ 0.72223 228 3S 0.52818 229 3PX 0.20777 230 3PY 0.38819 231 3PZ 0.22209 232 4XX 0.00815 233 4YY -0.02142 234 4ZZ 0.00243 235 4XY 0.00461 236 4XZ 0.01200 237 4YZ 0.00387 238 21 C 1S 1.99218 239 2S 0.73626 240 2PX 0.67552 241 2PY 0.53920 242 2PZ 0.77702 243 3S 0.38837 244 3PX 0.03756 245 3PY 0.28217 246 3PZ 0.10860 247 4XX 0.01256 248 4YY -0.02247 249 4ZZ -0.00043 250 4XY 0.01779 251 4XZ 0.02196 252 4YZ 0.00673 253 22 C 1S 1.99185 254 2S 0.70790 255 2PX 0.75402 256 2PY 0.61142 257 2PZ 0.73764 258 3S 0.50574 259 3PX 0.20738 260 3PY 0.41485 261 3PZ 0.23759 262 4XX 0.00151 263 4YY -0.02040 264 4ZZ 0.00788 265 4XY 0.00480 266 4XZ 0.01223 267 4YZ 0.00389 268 23 C 1S 1.99198 269 2S 0.72298 270 2PX 0.77750 271 2PY 0.53931 272 2PZ 0.73573 273 3S 0.53180 274 3PX 0.23730 275 3PY 0.34872 276 3PZ 0.23710 277 4XX 0.00582 278 4YY -0.02151 279 4ZZ 0.00372 280 4XY 0.00593 281 4XZ 0.01383 282 4YZ 0.00414 283 24 H 1S 0.52904 284 2S 0.27951 285 25 H 1S 0.52563 286 2S 0.27832 287 26 O 1S 1.99214 288 2S 0.89814 289 2PX 0.91830 290 2PY 1.02670 291 2PZ 0.97908 292 3S 1.01728 293 3PX 0.45179 294 3PY 0.61275 295 3PZ 0.52992 296 4XX 0.00725 297 4YY -0.01086 298 4ZZ 0.00056 299 4XY 0.00633 300 4XZ 0.00624 301 4YZ 0.00405 302 27 C 1S 1.99181 303 2S 0.69279 304 2PX 0.74368 305 2PY 0.73986 306 2PZ 0.58738 307 3S 0.61028 308 3PX 0.34920 309 3PY 0.31108 310 3PZ 0.18098 311 4XX 0.00904 312 4YY 0.00600 313 4ZZ 0.00414 314 4XY 0.00561 315 4XZ 0.00917 316 4YZ 0.01508 317 28 H 1S 0.52668 318 2S 0.27427 319 29 H 1S 0.52397 320 2S 0.24721 321 30 H 1S 0.52664 322 2S 0.27389 323 31 H 1S 0.52098 324 2S 0.26875 325 32 H 1S 0.52530 326 2S 0.26826 327 33 H 1S 0.51633 328 2S 0.23791 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.190584 0.267831 -0.027993 -0.012314 0.006973 -0.000267 2 C 0.267831 5.647016 0.225752 0.148214 -0.110663 0.011424 3 Br -0.027993 0.225752 34.857806 -0.033232 -0.000739 -0.000436 4 C -0.012314 0.148214 -0.033232 4.687688 0.328574 -0.034361 5 C 0.006973 -0.110663 -0.000739 0.328574 4.935006 0.487987 6 C -0.000267 0.011424 -0.000436 -0.034361 0.487987 4.984357 7 C 0.000001 -0.000132 -0.000002 0.006666 -0.018939 0.504965 8 C 0.000000 -0.000015 0.000006 0.000297 -0.034513 -0.032414 9 C -0.000003 -0.000266 0.000087 0.005313 -0.011816 -0.040683 10 C 0.000600 -0.008798 -0.005034 -0.046317 0.496718 -0.071997 11 H 0.000366 0.005615 0.006603 -0.013319 -0.044955 0.005133 12 H -0.000000 0.000015 -0.000011 -0.000146 0.003352 0.000780 13 H -0.000000 -0.000000 0.000000 0.000007 0.000598 0.004294 14 H -0.000000 0.000002 -0.000000 -0.000163 0.003234 -0.036307 15 H -0.000014 0.000762 -0.000027 -0.010282 -0.045224 0.361938 16 O 0.006625 -0.121411 0.000320 0.568259 -0.078842 -0.001343 17 H -0.041447 0.349792 -0.035744 -0.024785 -0.000015 -0.000275 18 C 0.454926 -0.030160 -0.007225 0.003792 0.000014 -0.000002 19 C -0.036443 0.005568 -0.000846 -0.000148 -0.000000 0.000000 20 C 0.007613 -0.000250 0.000023 0.000001 -0.000000 0.000000 21 C 0.000012 0.000010 0.000007 0.000000 0.000000 -0.000000 22 C 0.007875 0.000189 -0.000043 -0.000003 -0.000000 -0.000000 23 C -0.058923 -0.009243 -0.000212 0.000272 -0.000003 0.000000 24 H -0.011327 0.005097 0.000573 0.000154 0.000006 -0.000000 25 H -0.000177 0.000000 -0.000001 -0.000000 -0.000000 0.000000 26 O -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 29 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 31 H -0.000143 0.000002 -0.000000 -0.000000 0.000000 -0.000000 32 H -0.006435 0.000174 -0.000023 0.000000 0.000000 -0.000000 33 H 0.344981 -0.054472 0.002897 -0.004123 0.000980 -0.000028 7 8 9 10 11 12 1 C 0.000001 0.000000 -0.000003 0.000600 0.000366 -0.000000 2 C -0.000132 -0.000015 -0.000266 -0.008798 0.005615 0.000015 3 Br -0.000002 0.000006 0.000087 -0.005034 0.006603 -0.000011 4 C 0.006666 0.000297 0.005313 -0.046317 -0.013319 -0.000146 5 C -0.018939 -0.034513 -0.011816 0.496718 -0.044955 0.003352 6 C 0.504965 -0.032414 -0.040683 -0.071997 0.005133 0.000780 7 C 4.882154 0.532830 -0.025847 -0.040740 0.000257 0.004169 8 C 0.532830 4.838446 0.543986 -0.035997 0.004629 -0.037922 9 C -0.025847 0.543986 4.846643 0.528315 -0.038388 0.362327 10 C -0.040740 -0.035997 0.528315 5.024317 0.349936 -0.037662 11 H 0.000257 0.004629 -0.038388 0.349936 0.588363 -0.005159 12 H 0.004169 -0.037922 0.362327 -0.037662 -0.005159 0.552575 13 H -0.039467 0.363445 -0.039783 0.004838 -0.000167 -0.004908 14 H 0.363742 -0.039264 0.004238 0.000760 0.000016 -0.000154 15 H -0.038782 0.004303 0.000195 0.005294 -0.000133 0.000015 16 O 0.000752 -0.000008 -0.000052 0.003787 0.000010 0.000000 17 H -0.000004 -0.000005 0.000122 0.004424 -0.000174 -0.000002 18 C -0.000000 0.000000 0.000000 -0.000008 -0.000006 -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 0.000000 -0.000000 -0.000000 0.000000 -0.000000 22 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C 0.000000 -0.000000 -0.000000 0.000004 -0.000003 0.000000 24 H 0.000000 0.000000 0.000000 -0.000016 0.000004 -0.000000 25 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 26 O 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 28 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 29 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 30 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000024 -0.000007 -0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000000 -0.000014 0.006625 -0.041447 0.454926 2 C -0.000000 0.000002 0.000762 -0.121411 0.349792 -0.030160 3 Br 0.000000 -0.000000 -0.000027 0.000320 -0.035744 -0.007225 4 C 0.000007 -0.000163 -0.010282 0.568259 -0.024785 0.003792 5 C 0.000598 0.003234 -0.045224 -0.078842 -0.000015 0.000014 6 C 0.004294 -0.036307 0.361938 -0.001343 -0.000275 -0.000002 7 C -0.039467 0.363742 -0.038782 0.000752 -0.000004 -0.000000 8 C 0.363445 -0.039264 0.004303 -0.000008 -0.000005 0.000000 9 C -0.039783 0.004238 0.000195 -0.000052 0.000122 0.000000 10 C 0.004838 0.000760 0.005294 0.003787 0.004424 -0.000008 11 H -0.000167 0.000016 -0.000133 0.000010 -0.000174 -0.000006 12 H -0.004908 -0.000154 0.000015 0.000000 -0.000002 -0.000000 13 H 0.545947 -0.004840 -0.000141 0.000000 -0.000000 -0.000000 14 H -0.004840 0.543720 -0.004414 -0.000000 0.000000 0.000000 15 H -0.000141 -0.004414 0.531358 0.012640 -0.000024 -0.000000 16 O 0.000000 -0.000000 0.012640 8.023592 0.001790 0.002085 17 H -0.000000 0.000000 -0.000024 0.001790 0.518796 -0.002613 18 C -0.000000 0.000000 -0.000000 0.002085 -0.002613 4.656402 19 C 0.000000 -0.000000 0.000000 -0.000076 0.000054 0.445472 20 C -0.000000 0.000000 0.000000 -0.000000 0.000003 -0.024595 21 C -0.000000 0.000000 -0.000000 0.000000 -0.000004 -0.026049 22 C 0.000000 -0.000000 0.000000 0.000000 0.000081 -0.021007 23 C 0.000000 -0.000000 0.000000 0.000017 0.002584 0.465204 24 H 0.000000 -0.000000 -0.000000 0.000005 0.003445 -0.035501 25 H 0.000000 0.000000 0.000000 -0.000000 0.000004 0.002730 26 O -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000071 27 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000002 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 29 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 30 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000001 31 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.003067 32 H 0.000000 -0.000000 -0.000000 -0.000011 0.000003 -0.041893 33 H 0.000000 -0.000000 -0.000009 0.023655 0.003924 -0.026465 19 20 21 22 23 24 1 C -0.036443 0.007613 0.000012 0.007875 -0.058923 -0.011327 2 C 0.005568 -0.000250 0.000010 0.000189 -0.009243 0.005097 3 Br -0.000846 0.000023 0.000007 -0.000043 -0.000212 0.000573 4 C -0.000148 0.000001 0.000000 -0.000003 0.000272 0.000154 5 C -0.000000 -0.000000 0.000000 -0.000000 -0.000003 0.000006 6 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 8 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 9 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000000 0.000000 -0.000000 -0.000000 0.000004 -0.000016 11 H 0.000000 0.000000 0.000000 -0.000000 -0.000003 0.000004 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 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 15 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 16 O -0.000076 -0.000000 0.000000 0.000000 0.000017 0.000005 17 H 0.000054 0.000003 -0.000004 0.000081 0.002584 0.003445 18 C 0.445472 -0.024595 -0.026049 -0.021007 0.465204 -0.035501 19 C 4.962360 0.526247 -0.016162 -0.033099 -0.050341 0.004748 20 C 0.526247 4.978757 0.493851 -0.066574 -0.030091 0.000131 21 C -0.016162 0.493851 4.479904 0.426756 -0.003977 0.002899 22 C -0.033099 -0.066574 0.426756 5.069897 0.514178 -0.031685 23 C -0.050341 -0.030091 -0.003977 0.514178 4.964656 0.354919 24 H 0.004748 0.000131 0.002899 -0.031685 0.354919 0.519691 25 H 0.000446 0.003344 -0.038165 0.359894 -0.028423 -0.004435 26 O 0.003246 -0.055594 0.327653 -0.055451 0.004117 -0.000050 27 C -0.000141 0.004243 -0.038033 -0.003726 0.000306 -0.000007 28 H 0.000010 -0.000076 -0.004684 0.002739 -0.000070 0.000003 29 H 0.000003 -0.000104 0.002526 0.000156 0.000002 -0.000000 30 H 0.000009 -0.000077 -0.004721 0.002705 -0.000061 0.000001 31 H -0.028999 0.354607 -0.032465 0.005570 0.000019 0.000012 32 H 0.362985 -0.032128 0.003660 -0.000025 0.004715 -0.000108 33 H -0.006505 0.000245 0.000009 -0.000131 0.004684 -0.000009 25 26 27 28 29 30 1 C -0.000177 -0.000001 -0.000000 -0.000000 -0.000000 0.000000 2 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 Br -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 4 C -0.000000 -0.000000 0.000000 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 -0.000000 0.000000 0.000000 8 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 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 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 15 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 16 O -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 H 0.000004 -0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.002730 0.000071 0.000002 -0.000000 -0.000000 0.000001 19 C 0.000446 0.003246 -0.000141 0.000010 0.000003 0.000009 20 C 0.003344 -0.055594 0.004243 -0.000076 -0.000104 -0.000077 21 C -0.038165 0.327653 -0.038033 -0.004684 0.002526 -0.004721 22 C 0.359894 -0.055451 -0.003726 0.002739 0.000156 0.002705 23 C -0.028423 0.004117 0.000306 -0.000070 0.000002 -0.000061 24 H -0.004435 -0.000050 -0.000007 0.000003 -0.000000 0.000001 25 H 0.506423 -0.006679 0.006774 0.001159 -0.000075 0.001215 26 O -0.006679 8.100511 0.205639 -0.028000 -0.027717 -0.027932 27 C 0.006774 0.205639 4.956214 0.368975 0.387019 0.369011 28 H 0.001159 -0.028000 0.368975 0.520547 -0.024700 -0.034970 29 H -0.000075 -0.027717 0.387019 -0.024700 0.458789 -0.024697 30 H 0.001215 -0.027932 0.369011 -0.034970 -0.024697 0.520025 31 H -0.000099 -0.000100 -0.000171 0.000020 -0.000026 0.000019 32 H 0.000012 -0.000053 0.000002 -0.000000 -0.000000 -0.000000 33 H 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000000 31 32 33 1 C -0.000143 -0.006435 0.344981 2 C 0.000002 0.000174 -0.054472 3 Br -0.000000 -0.000023 0.002897 4 C -0.000000 0.000000 -0.004123 5 C 0.000000 0.000000 0.000980 6 C -0.000000 -0.000000 -0.000028 7 C 0.000000 0.000000 -0.000000 8 C 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 -0.000024 11 H 0.000000 0.000000 -0.000007 12 H -0.000000 -0.000000 -0.000000 13 H -0.000000 0.000000 0.000000 14 H -0.000000 -0.000000 -0.000000 15 H -0.000000 -0.000000 -0.000009 16 O 0.000000 -0.000011 0.023655 17 H 0.000000 0.000003 0.003924 18 C 0.003067 -0.041893 -0.026465 19 C -0.028999 0.362985 -0.006505 20 C 0.354607 -0.032128 0.000245 21 C -0.032465 0.003660 0.000009 22 C 0.005570 -0.000025 -0.000131 23 C 0.000019 0.004715 0.004684 24 H 0.000012 -0.000108 -0.000009 25 H -0.000099 0.000012 0.000002 26 O -0.000100 -0.000053 -0.000000 27 C -0.000171 0.000002 0.000000 28 H 0.000020 -0.000000 -0.000000 29 H -0.000026 -0.000000 0.000000 30 H 0.000019 -0.000000 -0.000000 31 H 0.493152 -0.004727 -0.000011 32 H -0.004727 0.502111 0.005294 33 H -0.000011 0.005294 0.459358 Mulliken charges: 1 1 C -0.092902 2 C -0.332052 3 Br 0.017494 4 C 0.429957 5 C 0.082265 6 C -0.142767 7 C -0.131622 8 C -0.107806 9 C -0.134389 10 C -0.172401 11 H 0.141377 12 H 0.162731 13 H 0.170177 14 H 0.169432 15 H 0.182544 16 O -0.441795 17 H 0.220067 18 C 0.181758 19 C -0.138386 20 C -0.159577 21 C 0.426971 22 C -0.178298 23 C -0.134331 24 H 0.191451 25 H 0.196051 26 O -0.439662 27 C -0.256106 28 H 0.199049 29 H 0.228824 30 H 0.199470 31 H 0.210272 32 H 0.206446 33 H 0.245756 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.152854 2 C -0.111985 3 Br 0.017494 4 C 0.429957 5 C 0.082265 6 C 0.039776 7 C 0.037810 8 C 0.062372 9 C 0.028342 10 C -0.031023 16 O -0.441795 18 C 0.181758 19 C 0.068060 20 C 0.050695 21 C 0.426971 22 C 0.017754 23 C 0.057121 26 O -0.439662 27 C 0.371237 Electronic spatial extent (au): = 8891.2497 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.0989 Y= -3.1346 Z= -2.8901 Tot= 10.0483 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.1618 YY= -113.8917 ZZ= -105.1183 XY= 3.5272 XZ= 3.2459 YZ= 5.8421 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 60.8955 YY= -34.8344 ZZ= -26.0610 XY= 3.5272 XZ= 3.2459 YZ= 5.8421 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -236.2681 YYY= 69.0101 ZZZ= -23.3816 XYY= -5.9356 XXY= -119.5705 XXZ= -92.7568 XZZ= -34.0508 YZZ= 14.5582 YYZ= -10.3874 XYZ= -28.4354 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5803.0572 YYYY= -939.8073 ZZZZ= -921.0650 XXXY= 196.6132 XXXZ= 435.5852 YYYX= 134.6563 YYYZ= -42.7264 ZZZX= -45.6311 ZZZY= -3.8143 XXYY= -1563.9355 XXZZ= -1398.4192 YYZZ= -309.9136 XXYZ= 139.5664 YYXZ= 43.2253 ZZXY= 20.4410 N-N= 1.662807798673D+03 E-N=-1.122204043735D+04 KE= 3.316960929028D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -483.049354 583.653629 2 O -62.010611 119.564618 3 O -56.531568 117.112922 4 O -56.527207 117.141234 5 O -56.526815 117.146278 6 O -19.363866 29.023185 7 O -19.265392 29.025478 8 O -10.447680 15.885958 9 O -10.408403 15.886504 10 O -10.403747 15.882798 11 O -10.399565 15.888988 12 O -10.385054 15.883880 13 O -10.380981 15.880367 14 O -10.376007 15.880170 15 O -10.372641 15.881067 16 O -10.364785 15.879555 17 O -10.354850 15.879319 18 O -10.309682 15.879196 19 O -10.306641 15.881053 20 O -10.297955 15.879461 21 O -10.297516 15.880021 22 O -10.294437 15.881372 23 O -10.291124 15.881196 24 O -8.720805 27.617978 25 O -6.675498 26.123547 26 O -6.661621 26.146774 27 O -6.660533 26.149709 28 O -2.790840 21.387158 29 O -2.787280 21.396421 30 O -2.786402 21.397203 31 O -2.775344 21.405266 32 O -2.775326 21.404926 33 O -1.251097 2.564487 34 O -1.168203 2.614535 35 O -1.035672 1.540014 36 O -0.986845 1.842790 37 O -0.962333 1.512602 38 O -0.934107 2.077813 39 O -0.929240 1.636533 40 O -0.883546 2.026728 41 O -0.870653 1.948214 42 O -0.851619 1.651511 43 O -0.844005 2.292523 44 O -0.805261 1.687637 45 O -0.777968 1.548122 46 O -0.751991 1.582522 47 O -0.726449 1.504786 48 O -0.708736 1.454265 49 O -0.699329 1.461873 50 O -0.679049 1.444487 51 O -0.661849 1.469997 52 O -0.647755 1.527120 53 O -0.629272 1.380824 54 O -0.624155 1.237805 55 O -0.611533 1.324874 56 O -0.598628 1.257542 57 O -0.594359 1.519213 58 O -0.579846 1.417236 59 O -0.572139 1.634708 60 O -0.565761 1.722700 61 O -0.554333 1.509551 62 O -0.551900 1.378824 63 O -0.546852 1.192567 64 O -0.532202 1.453827 65 O -0.531750 1.735322 66 O -0.525840 1.278275 67 O -0.517080 1.594622 68 O -0.509994 1.459555 69 O -0.492436 1.717920 70 O -0.487004 1.889715 71 O -0.462273 1.343670 72 O -0.460135 1.403173 73 O -0.447713 1.441435 74 O -0.433028 1.570308 75 O -0.428668 1.664612 76 O -0.419098 2.406925 77 O -0.401595 1.970151 78 O -0.378659 2.343923 79 O -0.359486 1.277933 80 O -0.355231 1.157468 81 V -0.272245 1.711644 82 V -0.189183 2.022979 83 V -0.166280 1.380198 84 V -0.147179 1.775622 85 V -0.110978 1.747397 86 V -0.104043 1.369948 87 V -0.066678 1.373258 88 V -0.050571 1.573247 89 V -0.039025 1.284492 90 V -0.028442 1.191500 91 V -0.019227 1.601362 92 V -0.002511 1.478930 93 V 0.002525 1.452032 94 V 0.010286 1.282723 95 V 0.019420 1.186921 96 V 0.027601 1.116127 97 V 0.035270 1.041061 98 V 0.039708 1.455206 99 V 0.049117 1.247057 100 V 0.050169 1.518696 101 V 0.064519 1.490850 102 V 0.068176 1.243134 103 V 0.070061 1.763270 104 V 0.079159 1.608639 105 V 0.100000 1.311391 106 V 0.106605 1.753857 107 V 0.119770 1.970657 108 V 0.124733 1.776879 109 V 0.143144 1.639558 110 V 0.165213 1.960415 111 V 0.169335 1.726966 112 V 0.174434 1.739441 113 V 0.203265 1.895038 114 V 0.207460 1.751693 115 V 0.218196 2.041048 116 V 0.219917 1.815766 117 V 0.242957 1.869407 118 V 0.254332 1.865711 119 V 0.275068 2.286927 120 V 0.296025 1.978999 121 V 0.311191 2.237409 122 V 0.312366 2.069143 123 V 0.320503 2.323601 124 V 0.330431 1.982059 125 V 0.333516 2.394341 126 V 0.344461 2.309413 127 V 0.352015 2.372433 128 V 0.360429 2.236254 129 V 0.373534 2.149269 130 V 0.374591 2.382635 131 V 0.388840 2.408241 132 V 0.390502 2.417116 133 V 0.397508 2.398573 134 V 0.405120 2.033562 135 V 0.415728 2.057045 136 V 0.421008 2.316876 137 V 0.427431 2.172882 138 V 0.432695 2.429803 139 V 0.436657 2.111876 140 V 0.440253 2.187820 141 V 0.446703 2.233057 142 V 0.452780 1.959043 143 V 0.455942 2.267813 144 V 0.463649 2.204863 145 V 0.478721 2.327817 146 V 0.486171 2.237406 147 V 0.491041 2.245168 148 V 0.494061 2.292867 149 V 0.502516 2.328932 150 V 0.510360 2.339504 151 V 0.515652 2.092263 152 V 0.517892 2.052483 153 V 0.522449 2.099136 154 V 0.538668 2.216727 155 V 0.556959 2.312973 156 V 0.567748 2.843149 157 V 0.583441 2.430634 158 V 0.589456 2.354723 159 V 0.601945 2.362628 160 V 0.618537 2.246101 161 V 0.627396 2.517165 162 V 0.645652 2.387827 163 V 0.660324 2.690968 164 V 0.666008 2.586787 165 V 0.682763 2.610611 166 V 0.694768 2.427087 167 V 0.697029 2.627633 168 V 0.709320 2.640945 169 V 0.713467 2.591244 170 V 0.724578 2.562899 171 V 0.727443 2.685201 172 V 0.739141 2.610457 173 V 0.740184 2.662788 174 V 0.749920 2.664512 175 V 0.754312 2.673549 176 V 0.761268 2.629851 177 V 0.768072 2.645149 178 V 0.778824 2.461056 179 V 0.794356 2.500945 180 V 0.797482 2.513365 181 V 0.809082 2.588874 182 V 0.817002 2.575524 183 V 0.824980 2.458871 184 V 0.842996 2.667445 185 V 0.853417 2.422335 186 V 0.856787 2.460103 187 V 0.882733 3.211288 188 V 0.888597 2.613229 189 V 0.896565 2.768787 190 V 0.904056 2.549249 191 V 0.918672 2.813826 192 V 0.936459 2.368600 193 V 0.946592 2.632212 194 V 0.961052 2.547099 195 V 0.977629 2.517878 196 V 0.996486 2.361267 197 V 1.004625 2.369742 198 V 1.029732 2.390679 199 V 1.045216 2.474433 200 V 1.066779 2.441858 201 V 1.069580 2.483773 202 V 1.081016 2.370923 203 V 1.113177 2.714650 204 V 1.125271 2.713235 205 V 1.138182 2.546976 206 V 1.154699 2.473442 207 V 1.173772 2.856908 208 V 1.197972 2.553813 209 V 1.203384 2.597175 210 V 1.222442 2.554144 211 V 1.247992 2.611834 212 V 1.260303 2.632404 213 V 1.274176 2.706221 214 V 1.279950 2.661223 215 V 1.285356 2.831314 216 V 1.293444 2.658135 217 V 1.321337 2.693695 218 V 1.327272 2.637249 219 V 1.337899 2.671012 220 V 1.350955 2.833073 221 V 1.357363 2.790492 222 V 1.371010 2.758580 223 V 1.377988 2.694567 224 V 1.388911 2.683717 225 V 1.398586 3.057279 226 V 1.410363 3.168672 227 V 1.441967 3.298877 228 V 1.448475 3.992800 229 V 1.523212 3.073758 230 V 1.567068 3.183714 231 V 1.593602 3.151878 232 V 1.614936 3.109459 233 V 1.623192 3.174439 234 V 1.638945 3.056692 235 V 1.659091 3.171420 236 V 1.682047 3.148811 237 V 1.696745 3.237922 238 V 1.704577 3.174638 239 V 1.710417 3.283480 240 V 1.718098 3.227994 241 V 1.727054 3.144675 242 V 1.740826 3.396417 243 V 1.760969 3.173979 244 V 1.781518 3.462203 245 V 1.789637 3.437093 246 V 1.796896 3.281215 247 V 1.799399 3.426790 248 V 1.820285 3.365465 249 V 1.830058 3.250724 250 V 1.851507 3.363707 251 V 1.864941 3.629916 252 V 1.874119 3.696589 253 V 1.882170 3.546234 254 V 1.899348 3.426056 255 V 1.925956 3.640064 256 V 1.935963 3.351281 257 V 1.938077 3.627734 258 V 1.947198 3.434854 259 V 1.952377 3.597382 260 V 1.959496 3.585731 261 V 1.982906 3.566725 262 V 2.003160 3.435018 263 V 2.030796 3.555881 264 V 2.042680 3.345177 265 V 2.050777 3.573707 266 V 2.060456 3.561957 267 V 2.079221 3.566565 268 V 2.092728 3.677868 269 V 2.127983 3.607990 270 V 2.142197 3.608712 271 V 2.151941 3.577840 272 V 2.161361 3.588128 273 V 2.177434 3.679017 274 V 2.183527 3.666452 275 V 2.202709 3.745849 276 V 2.204599 3.582203 277 V 2.271780 4.000283 278 V 2.293253 3.722638 279 V 2.306786 3.963493 280 V 2.336384 3.873037 281 V 2.360417 4.214663 282 V 2.388027 3.847981 283 V 2.424128 4.118609 284 V 2.446126 4.147852 285 V 2.476622 3.931508 286 V 2.486672 4.056571 287 V 2.497371 4.003216 288 V 2.503853 4.320784 289 V 2.530244 4.371023 290 V 2.542238 4.346430 291 V 2.559647 4.357467 292 V 2.565507 3.996261 293 V 2.589418 4.296389 294 V 2.611412 4.646231 295 V 2.643278 4.541417 296 V 2.653278 4.541264 297 V 2.678857 4.541533 298 V 2.697630 4.466442 299 V 2.766989 4.753928 300 V 2.775557 4.658935 301 V 2.812870 4.844971 302 V 2.864996 4.996101 303 V 2.894679 4.803478 304 V 2.926205 4.844237 305 V 3.037131 5.079336 306 V 3.079498 5.085533 307 V 3.235687 5.265632 308 V 3.317515 5.259803 309 V 3.858303 10.347846 310 V 3.901767 10.243280 311 V 3.916660 10.246228 312 V 3.953734 10.186947 313 V 3.981735 10.227564 314 V 4.010168 10.213679 315 V 4.024930 10.330613 316 V 4.032438 10.295713 317 V 4.088378 10.230617 318 V 4.142641 10.202836 319 V 4.188858 10.639988 320 V 4.214479 10.348935 321 V 4.236045 10.748976 322 V 4.246652 10.372533 323 V 4.350432 10.651179 324 V 4.426220 10.736902 325 V 4.590222 10.545022 326 V 4.616679 10.492738 327 V 8.521726 33.408471 328 V 73.569097 339.444123 Total kinetic energy from orbitals= 3.316960929028D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/556540/Gau-25464.EIn" output file "/scratch/webmo-13362/556540/Gau-25464.EOu" message file "/scratch/webmo-13362/556540/Gau-25464.EMs" fchk file "/scratch/webmo-13362/556540/Gau-25464.EFC" mat. el file "/scratch/webmo-13362/556540/Gau-25464.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/556540/Gau-25464.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 112 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 112 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 112 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 285 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 285 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 285 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 336 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 33 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 70 to matrix element file. Write BOND TYPES from file 0 offset 0 length 70 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 33 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 33 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 33 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 33 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 33 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 132 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 33 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 33 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 33 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 33 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 33 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 33 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 33 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 33 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 99 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 99 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 53956 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 53956 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 53956 length 53956 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 53956 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 107584 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 161868 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 328 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 107584 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 53956 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 53956 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 53956 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 53956 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: C16H14O2Br(+1) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.40370 2 C 1 s Val( 2s) 0.98750 -0.29840 3 C 1 s Ryd( 3s) 0.00148 0.92904 4 C 1 s Ryd( 4s) 0.00008 4.08495 5 C 1 px Val( 2p) 1.04268 -0.17704 6 C 1 px Ryd( 3p) 0.00427 0.69326 7 C 1 py Val( 2p) 0.77979 -0.27891 8 C 1 py Ryd( 3p) 0.00341 0.51671 9 C 1 pz Val( 2p) 1.15444 -0.24477 10 C 1 pz Ryd( 3p) 0.00533 0.86792 11 C 1 dxy Ryd( 3d) 0.00071 1.84545 12 C 1 dxz Ryd( 3d) 0.00097 2.11719 13 C 1 dyz Ryd( 3d) 0.00064 1.73034 14 C 1 dx2y2 Ryd( 3d) 0.00081 2.13527 15 C 1 dz2 Ryd( 3d) 0.00091 1.94296 16 C 2 s Cor( 1s) 1.99999 -10.39952 17 C 2 s Val( 2s) 1.08343 -0.38200 18 C 2 s Ryd( 3s) 0.00222 1.26654 19 C 2 s Ryd( 4s) 0.00002 4.09800 20 C 2 px Val( 2p) 1.09957 -0.25402 21 C 2 px Ryd( 3p) 0.00489 0.64791 22 C 2 py Val( 2p) 1.01374 -0.30682 23 C 2 py Ryd( 3p) 0.00210 0.66392 24 C 2 pz Val( 2p) 1.18147 -0.26896 25 C 2 pz Ryd( 3p) 0.00500 0.63687 26 C 2 dxy Ryd( 3d) 0.00086 1.74376 27 C 2 dxz Ryd( 3d) 0.00106 2.18731 28 C 2 dyz Ryd( 3d) 0.00146 1.89271 29 C 2 dx2y2 Ryd( 3d) 0.00130 2.02307 30 C 2 dz2 Ryd( 3d) 0.00083 1.85141 31 Br 3 s Cor( 1s) 2.00000 -475.30391 32 Br 3 s Cor( 2s) 2.00000 -50.46586 33 Br 3 s Cor( 3s) 1.99986 -27.97563 34 Br 3 s Val( 4s) 1.90654 -0.85931 35 Br 3 s Ryd( 5s) 0.00149 0.44906 36 Br 3 s Ryd( 6s) 0.00005 3.58198 37 Br 3 s Ryd( 8s) 0.00000 49.92047 38 Br 3 s Ryd( 7s) 0.00000 29.92244 39 Br 3 px Cor( 3p) 2.00000 -22.63875 40 Br 3 px Cor( 2p) 1.99999 -40.54960 41 Br 3 px Val( 4p) 1.92033 -0.41413 42 Br 3 px Ryd( 5p) 0.00071 0.46422 43 Br 3 py Cor( 3p) 2.00000 -22.64934 44 Br 3 py Cor( 2p) 1.99997 -40.55409 45 Br 3 py Val( 4p) 1.19638 -0.37203 46 Br 3 py Ryd( 5p) 0.00194 0.50396 47 Br 3 pz Cor( 3p) 2.00000 -22.63995 48 Br 3 pz Cor( 2p) 1.99999 -40.55011 49 Br 3 pz Val( 4p) 1.84899 -0.41106 50 Br 3 pz Ryd( 5p) 0.00091 0.46441 51 Br 3 dxy Cor( 3d) 2.00000 -2.78547 52 Br 3 dxy Ryd( 4d) 0.00170 0.54029 53 Br 3 dxz Cor( 3d) 2.00000 -2.77706 54 Br 3 dxz Ryd( 4d) 0.00048 0.45487 55 Br 3 dyz Cor( 3d) 1.99999 -2.78656 56 Br 3 dyz Ryd( 4d) 0.00216 0.70758 57 Br 3 dx2y2 Cor( 3d) 1.99999 -2.78553 58 Br 3 dx2y2 Ryd( 4d) 0.00285 0.69296 59 Br 3 dz2 Cor( 3d) 2.00000 -2.78058 60 Br 3 dz2 Ryd( 4d) 0.00095 0.46679 61 C 4 s Cor( 1s) 2.00000 -10.40837 62 C 4 s Val( 2s) 0.83651 -0.22559 63 C 4 s Ryd( 3s) 0.00462 1.12521 64 C 4 s Ryd( 4s) 0.00026 3.72805 65 C 4 px Val( 2p) 0.97317 -0.15643 66 C 4 px Ryd( 3p) 0.00487 0.80652 67 C 4 py Val( 2p) 0.79515 -0.23491 68 C 4 py Ryd( 3p) 0.00338 0.55332 69 C 4 pz Val( 2p) 0.79853 -0.08483 70 C 4 pz Ryd( 3p) 0.01908 0.78141 71 C 4 dxy Ryd( 3d) 0.00041 1.91790 72 C 4 dxz Ryd( 3d) 0.00335 2.33943 73 C 4 dyz Ryd( 3d) 0.00205 2.01499 74 C 4 dx2y2 Ryd( 3d) 0.00057 2.01579 75 C 4 dz2 Ryd( 3d) 0.00144 2.33102 76 C 5 s Cor( 1s) 2.00000 -10.30963 77 C 5 s Val( 2s) 0.90295 -0.17640 78 C 5 s Ryd( 3s) 0.00096 0.96660 79 C 5 s Ryd( 4s) 0.00008 4.14047 80 C 5 px Val( 2p) 1.08234 -0.14743 81 C 5 px Ryd( 3p) 0.00421 1.03189 82 C 5 py Val( 2p) 1.07498 -0.20384 83 C 5 py Ryd( 3p) 0.00130 0.66897 84 C 5 pz Val( 2p) 1.10050 -0.12655 85 C 5 pz Ryd( 3p) 0.00464 1.05480 86 C 5 dxy Ryd( 3d) 0.00042 2.01540 87 C 5 dxz Ryd( 3d) 0.00079 2.30757 88 C 5 dyz Ryd( 3d) 0.00060 1.91980 89 C 5 dx2y2 Ryd( 3d) 0.00050 2.02728 90 C 5 dz2 Ryd( 3d) 0.00072 2.32462 91 C 6 s Cor( 1s) 2.00000 -10.29748 92 C 6 s Val( 2s) 0.96578 -0.18773 93 C 6 s Ryd( 3s) 0.00062 1.13660 94 C 6 s Ryd( 4s) 0.00006 3.96300 95 C 6 px Val( 2p) 1.02948 -0.10865 96 C 6 px Ryd( 3p) 0.00361 0.66167 97 C 6 py Val( 2p) 0.94614 -0.18403 98 C 6 py Ryd( 3p) 0.00107 0.55092 99 C 6 pz Val( 2p) 1.20691 -0.14424 100 C 6 pz Ryd( 3p) 0.00540 1.04107 101 C 6 dxy Ryd( 3d) 0.00057 2.05757 102 C 6 dxz Ryd( 3d) 0.00080 2.20722 103 C 6 dyz Ryd( 3d) 0.00045 1.80607 104 C 6 dx2y2 Ryd( 3d) 0.00057 2.06151 105 C 6 dz2 Ryd( 3d) 0.00105 2.15989 106 C 7 s Cor( 1s) 2.00000 -10.29112 107 C 7 s Val( 2s) 0.97404 -0.19289 108 C 7 s Ryd( 3s) 0.00054 1.19999 109 C 7 s Ryd( 4s) 0.00005 3.88062 110 C 7 px Val( 2p) 1.12572 -0.13221 111 C 7 px Ryd( 3p) 0.00425 0.82421 112 C 7 py Val( 2p) 1.01070 -0.18828 113 C 7 py Ryd( 3p) 0.00120 0.59986 114 C 7 pz Val( 2p) 1.10311 -0.10929 115 C 7 pz Ryd( 3p) 0.00443 0.75128 116 C 7 dxy Ryd( 3d) 0.00066 1.95421 117 C 7 dxz Ryd( 3d) 0.00091 2.20052 118 C 7 dyz Ryd( 3d) 0.00054 1.87500 119 C 7 dx2y2 Ryd( 3d) 0.00061 1.95617 120 C 7 dz2 Ryd( 3d) 0.00076 2.26409 121 C 8 s Cor( 1s) 2.00000 -10.29790 122 C 8 s Val( 2s) 0.97983 -0.20006 123 C 8 s Ryd( 3s) 0.00046 1.16864 124 C 8 s Ryd( 4s) 0.00005 3.90299 125 C 8 px Val( 2p) 1.14541 -0.14415 126 C 8 px Ryd( 3p) 0.00441 0.90235 127 C 8 py Val( 2p) 0.96190 -0.18754 128 C 8 py Ryd( 3p) 0.00109 0.57944 129 C 8 pz Val( 2p) 1.08095 -0.10301 130 C 8 pz Ryd( 3p) 0.00404 0.68233 131 C 8 dxy Ryd( 3d) 0.00063 1.92126 132 C 8 dxz Ryd( 3d) 0.00093 2.18890 133 C 8 dyz Ryd( 3d) 0.00056 1.90075 134 C 8 dx2y2 Ryd( 3d) 0.00068 1.91314 135 C 8 dz2 Ryd( 3d) 0.00076 2.27959 136 C 9 s Cor( 1s) 2.00000 -10.29444 137 C 9 s Val( 2s) 0.97059 -0.19546 138 C 9 s Ryd( 3s) 0.00064 1.15898 139 C 9 s Ryd( 4s) 0.00005 3.91464 140 C 9 px Val( 2p) 1.04470 -0.11122 141 C 9 px Ryd( 3p) 0.00368 0.59658 142 C 9 py Val( 2p) 0.99671 -0.18566 143 C 9 py Ryd( 3p) 0.00120 0.54177 144 C 9 pz Val( 2p) 1.20348 -0.14462 145 C 9 pz Ryd( 3p) 0.00552 1.01977 146 C 9 dxy Ryd( 3d) 0.00055 2.05675 147 C 9 dxz Ryd( 3d) 0.00076 2.19424 148 C 9 dyz Ryd( 3d) 0.00047 1.80018 149 C 9 dx2y2 Ryd( 3d) 0.00055 2.05586 150 C 9 dz2 Ryd( 3d) 0.00110 2.12436 151 C 10 s Cor( 1s) 2.00000 -10.30663 152 C 10 s Val( 2s) 0.95745 -0.19559 153 C 10 s Ryd( 3s) 0.00047 1.19958 154 C 10 s Ryd( 4s) 0.00006 3.88499 155 C 10 px Val( 2p) 1.13044 -0.15366 156 C 10 px Ryd( 3p) 0.00337 0.87223 157 C 10 py Val( 2p) 1.00720 -0.20285 158 C 10 py Ryd( 3p) 0.00113 0.61541 159 C 10 pz Val( 2p) 1.09160 -0.11722 160 C 10 pz Ryd( 3p) 0.00384 0.78034 161 C 10 dxy Ryd( 3d) 0.00068 1.95095 162 C 10 dxz Ryd( 3d) 0.00086 2.21621 163 C 10 dyz Ryd( 3d) 0.00059 1.88314 164 C 10 dx2y2 Ryd( 3d) 0.00056 1.94400 165 C 10 dz2 Ryd( 3d) 0.00076 2.28838 166 H 11 s Val( 1s) 0.76347 -0.00795 167 H 11 s Ryd( 2s) 0.00148 0.55078 168 H 12 s Val( 1s) 0.74411 0.02249 169 H 12 s Ryd( 2s) 0.00071 0.48362 170 H 13 s Val( 1s) 0.74265 0.02647 171 H 13 s Ryd( 2s) 0.00069 0.48781 172 H 14 s Val( 1s) 0.74078 0.03022 173 H 14 s Ryd( 2s) 0.00069 0.48991 174 H 15 s Val( 1s) 0.73184 0.03255 175 H 15 s Ryd( 2s) 0.00143 0.51225 176 O 16 s Cor( 1s) 2.00000 -19.26527 177 O 16 s Val( 2s) 1.69675 -0.78621 178 O 16 s Ryd( 3s) 0.00037 1.87011 179 O 16 s Ryd( 4s) 0.00005 3.54072 180 O 16 px Val( 2p) 1.81963 -0.37744 181 O 16 px Ryd( 3p) 0.00237 1.12054 182 O 16 py Val( 2p) 1.40322 -0.36381 183 O 16 py Ryd( 3p) 0.00093 0.95624 184 O 16 pz Val( 2p) 1.59328 -0.40216 185 O 16 pz Ryd( 3p) 0.00026 1.16829 186 O 16 dxy Ryd( 3d) 0.00002 1.72871 187 O 16 dxz Ryd( 3d) 0.00360 2.04598 188 O 16 dyz Ryd( 3d) 0.00383 1.90599 189 O 16 dx2y2 Ryd( 3d) 0.00003 1.74758 190 O 16 dz2 Ryd( 3d) 0.00502 2.50800 191 H 17 s Val( 1s) 0.71400 -0.03371 192 H 17 s Ryd( 2s) 0.00148 0.55434 193 C 18 s Cor( 1s) 2.00000 -10.37598 194 C 18 s Val( 2s) 0.88924 -0.23250 195 C 18 s Ryd( 3s) 0.00040 0.88238 196 C 18 s Ryd( 4s) 0.00009 4.08317 197 C 18 px Val( 2p) 1.09841 -0.19185 198 C 18 px Ryd( 3p) 0.00491 0.99024 199 C 18 py Val( 2p) 1.05126 -0.26585 200 C 18 py Ryd( 3p) 0.00099 0.59195 201 C 18 pz Val( 2p) 1.08842 -0.20144 202 C 18 pz Ryd( 3p) 0.00423 0.93214 203 C 18 dxy Ryd( 3d) 0.00050 1.85219 204 C 18 dxz Ryd( 3d) 0.00076 2.26433 205 C 18 dyz Ryd( 3d) 0.00056 1.89747 206 C 18 dx2y2 Ryd( 3d) 0.00060 2.16350 207 C 18 dz2 Ryd( 3d) 0.00070 2.10440 208 C 19 s Cor( 1s) 2.00000 -10.37262 209 C 19 s Val( 2s) 0.97399 -0.26248 210 C 19 s Ryd( 3s) 0.00057 1.07969 211 C 19 s Ryd( 4s) 0.00006 3.90285 212 C 19 px Val( 2p) 1.05289 -0.16381 213 C 19 px Ryd( 3p) 0.00353 0.63650 214 C 19 py Val( 2p) 0.91718 -0.26085 215 C 19 py Ryd( 3p) 0.00094 0.53104 216 C 19 pz Val( 2p) 1.15152 -0.21364 217 C 19 pz Ryd( 3p) 0.00457 0.90371 218 C 19 dxy Ryd( 3d) 0.00076 1.84533 219 C 19 dxz Ryd( 3d) 0.00089 2.14914 220 C 19 dyz Ryd( 3d) 0.00055 1.79466 221 C 19 dx2y2 Ryd( 3d) 0.00065 2.16812 222 C 19 dz2 Ryd( 3d) 0.00082 2.00462 223 C 20 s Cor( 1s) 2.00000 -10.35483 224 C 20 s Val( 2s) 0.98115 -0.26277 225 C 20 s Ryd( 3s) 0.00089 1.07671 226 C 20 s Ryd( 4s) 0.00006 3.90711 227 C 20 px Val( 2p) 1.15373 -0.18636 228 C 20 px Ryd( 3p) 0.00560 0.79414 229 C 20 py Val( 2p) 1.01464 -0.25571 230 C 20 py Ryd( 3p) 0.00116 0.49151 231 C 20 pz Val( 2p) 1.10652 -0.20177 232 C 20 pz Ryd( 3p) 0.00427 0.75587 233 C 20 dxy Ryd( 3d) 0.00059 1.80731 234 C 20 dxz Ryd( 3d) 0.00085 2.13973 235 C 20 dyz Ryd( 3d) 0.00052 1.85783 236 C 20 dx2y2 Ryd( 3d) 0.00075 2.11376 237 C 20 dz2 Ryd( 3d) 0.00075 2.03599 238 C 21 s Cor( 1s) 2.00000 -10.44764 239 C 21 s Val( 2s) 0.85243 -0.26206 240 C 21 s Ryd( 3s) 0.00170 1.04219 241 C 21 s Ryd( 4s) 0.00014 3.75295 242 C 21 px Val( 2p) 0.77547 -0.14523 243 C 21 px Ryd( 3p) 0.00866 0.79221 244 C 21 py Val( 2p) 0.84391 -0.27511 245 C 21 py Ryd( 3p) 0.00074 0.51985 246 C 21 pz Val( 2p) 1.04339 -0.20195 247 C 21 pz Ryd( 3p) 0.00341 0.77736 248 C 21 dxy Ryd( 3d) 0.00200 1.90778 249 C 21 dxz Ryd( 3d) 0.00167 2.26636 250 C 21 dyz Ryd( 3d) 0.00068 1.90558 251 C 21 dx2y2 Ryd( 3d) 0.00130 2.17561 252 C 21 dz2 Ryd( 3d) 0.00118 2.11894 253 C 22 s Cor( 1s) 2.00000 -10.36476 254 C 22 s Val( 2s) 0.97762 -0.27207 255 C 22 s Ryd( 3s) 0.00075 1.04908 256 C 22 s Ryd( 4s) 0.00006 3.91402 257 C 22 px Val( 2p) 1.07595 -0.18344 258 C 22 px Ryd( 3p) 0.00373 0.66244 259 C 22 py Val( 2p) 1.05985 -0.27297 260 C 22 py Ryd( 3p) 0.00105 0.52923 261 C 22 pz Val( 2p) 1.18228 -0.22465 262 C 22 pz Ryd( 3p) 0.00399 0.90462 263 C 22 dxy Ryd( 3d) 0.00044 1.83107 264 C 22 dxz Ryd( 3d) 0.00098 2.16349 265 C 22 dyz Ryd( 3d) 0.00062 1.78372 266 C 22 dx2y2 Ryd( 3d) 0.00063 2.15215 267 C 22 dz2 Ryd( 3d) 0.00077 2.00601 268 C 23 s Cor( 1s) 2.00000 -10.38094 269 C 23 s Val( 2s) 0.96861 -0.26659 270 C 23 s Ryd( 3s) 0.00068 1.06636 271 C 23 s Ryd( 4s) 0.00006 3.90991 272 C 23 px Val( 2p) 1.13016 -0.19630 273 C 23 px Ryd( 3p) 0.00382 0.79189 274 C 23 py Val( 2p) 0.89439 -0.26270 275 C 23 py Ryd( 3p) 0.00084 0.48775 276 C 23 pz Val( 2p) 1.09746 -0.19961 277 C 23 pz Ryd( 3p) 0.00414 0.79138 278 C 23 dxy Ryd( 3d) 0.00068 1.79715 279 C 23 dxz Ryd( 3d) 0.00106 2.14308 280 C 23 dyz Ryd( 3d) 0.00046 1.85284 281 C 23 dx2y2 Ryd( 3d) 0.00074 2.10288 282 C 23 dz2 Ryd( 3d) 0.00069 2.05624 283 H 24 s Val( 1s) 0.73801 -0.04564 284 H 24 s Ryd( 2s) 0.00089 0.48460 285 H 25 s Val( 1s) 0.72675 -0.03876 286 H 25 s Ryd( 2s) 0.00069 0.48752 287 O 26 s Cor( 1s) 2.00000 -19.36381 288 O 26 s Val( 2s) 1.58508 -0.87075 289 O 26 s Ryd( 3s) 0.00086 2.13948 290 O 26 s Ryd( 4s) 0.00004 3.42380 291 O 26 px Val( 2p) 1.53707 -0.47697 292 O 26 px Ryd( 3p) 0.00152 1.11891 293 O 26 py Val( 2p) 1.68326 -0.47439 294 O 26 py Ryd( 3p) 0.00185 0.95386 295 O 26 pz Val( 2p) 1.62494 -0.47343 296 O 26 pz Ryd( 3p) 0.00209 1.22848 297 O 26 dxy Ryd( 3d) 0.00183 1.85378 298 O 26 dxz Ryd( 3d) 0.00174 2.02814 299 O 26 dyz Ryd( 3d) 0.00119 1.82180 300 O 26 dx2y2 Ryd( 3d) 0.00194 2.16601 301 O 26 dz2 Ryd( 3d) 0.00207 2.05440 302 C 27 s Cor( 1s) 1.99999 -10.38501 303 C 27 s Val( 2s) 1.13070 -0.37461 304 C 27 s Ryd( 3s) 0.00112 1.00341 305 C 27 s Ryd( 4s) 0.00002 4.07282 306 C 27 px Val( 2p) 1.18725 -0.24707 307 C 27 px Ryd( 3p) 0.00263 0.60987 308 C 27 py Val( 2p) 1.17403 -0.23828 309 C 27 py Ryd( 3p) 0.00056 0.45462 310 C 27 pz Val( 2p) 0.83067 -0.20696 311 C 27 pz Ryd( 3p) 0.00251 0.40918 312 C 27 dxy Ryd( 3d) 0.00088 1.75628 313 C 27 dxz Ryd( 3d) 0.00109 1.82030 314 C 27 dyz Ryd( 3d) 0.00167 1.98372 315 C 27 dx2y2 Ryd( 3d) 0.00143 1.95980 316 C 27 dz2 Ryd( 3d) 0.00141 1.96177 317 H 28 s Val( 1s) 0.76663 -0.05499 318 H 28 s Ryd( 2s) 0.00098 0.51762 319 H 29 s Val( 1s) 0.73667 -0.01949 320 H 29 s Ryd( 2s) 0.00026 0.47725 321 H 30 s Val( 1s) 0.76641 -0.05478 322 H 30 s Ryd( 2s) 0.00097 0.51786 323 H 31 s Val( 1s) 0.71313 -0.01673 324 H 31 s Ryd( 2s) 0.00091 0.44706 325 H 32 s Val( 1s) 0.72701 -0.03075 326 H 32 s Ryd( 2s) 0.00077 0.44808 327 H 33 s Val( 1s) 0.70714 -0.02791 328 H 33 s Ryd( 2s) 0.00271 0.51135 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.01698 2.00000 3.96441 0.01861 5.98302 C 2 -0.39794 1.99999 4.37821 0.01974 6.39794 Br 3 0.11473 27.99979 6.87224 0.01324 34.88527 C 4 0.55662 2.00000 3.40337 0.04001 5.44338 C 5 -0.17498 2.00000 4.16077 0.01421 6.17498 C 6 -0.16251 2.00000 4.14831 0.01420 6.16251 C 7 -0.22750 2.00000 4.21356 0.01394 6.22750 C 8 -0.18169 2.00000 4.16809 0.01360 6.18169 C 9 -0.22997 2.00000 4.21547 0.01451 6.22997 C 10 -0.19901 2.00000 4.18669 0.01232 6.19901 H 11 0.23505 0.00000 0.76347 0.00148 0.76495 H 12 0.25518 0.00000 0.74411 0.00071 0.74482 H 13 0.25666 0.00000 0.74265 0.00069 0.74334 H 14 0.25852 0.00000 0.74078 0.00069 0.74148 H 15 0.26673 0.00000 0.73184 0.00143 0.73327 O 16 -0.52936 2.00000 6.51288 0.01648 8.52936 H 17 0.28452 0.00000 0.71400 0.00148 0.71548 C 18 -0.14109 2.00000 4.12734 0.01375 6.14109 C 19 -0.10893 2.00000 4.09558 0.01335 6.10893 C 20 -0.27148 2.00000 4.25604 0.01544 6.27148 C 21 0.46333 2.00000 3.51520 0.02147 5.53667 C 22 -0.30871 2.00000 4.29570 0.01301 6.30871 C 23 -0.10377 2.00000 4.09062 0.01316 6.10377 H 24 0.26110 0.00000 0.73801 0.00089 0.73890 H 25 0.27257 0.00000 0.72675 0.00069 0.72743 O 26 -0.44548 2.00000 6.43035 0.01513 8.44548 C 27 -0.33598 1.99999 4.32266 0.01333 6.33598 H 28 0.23240 0.00000 0.76663 0.00098 0.76760 H 29 0.26306 0.00000 0.73667 0.00026 0.73694 H 30 0.23262 0.00000 0.76641 0.00097 0.76738 H 31 0.28596 0.00000 0.71313 0.00091 0.71404 H 32 0.27221 0.00000 0.72701 0.00077 0.72779 H 33 0.29015 0.00000 0.70714 0.00271 0.70985 ==================================================================== * Total * 1.00000 63.99972 95.67610 0.32418 160.00000 Natural Population --------------------------------------------------------- Core 63.99972 ( 99.9996% of 64) Valence 95.67610 ( 99.6626% of 96) Natural Minimal Basis 159.67582 ( 99.7974% of 160) Natural Rydberg Basis 0.32418 ( 0.2026% of 160) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.99)2p( 2.98)3p( 0.01) C 2 [core]2s( 1.08)2p( 3.29)3p( 0.01)3d( 0.01) Br 3 [core]4s( 1.91)4p( 4.97)4d( 0.01) C 4 [core]2s( 0.84)2p( 2.57)3p( 0.03)3d( 0.01) C 5 [core]2s( 0.90)2p( 3.26)3p( 0.01) C 6 [core]2s( 0.97)2p( 3.18)3p( 0.01) C 7 [core]2s( 0.97)2p( 3.24)3p( 0.01) C 8 [core]2s( 0.98)2p( 3.19)3p( 0.01) C 9 [core]2s( 0.97)2p( 3.24)3p( 0.01) C 10 [core]2s( 0.96)2p( 3.23)3p( 0.01) H 11 1s( 0.76) H 12 1s( 0.74) H 13 1s( 0.74) H 14 1s( 0.74) H 15 1s( 0.73) O 16 [core]2s( 1.70)2p( 4.82)3d( 0.01) H 17 1s( 0.71) C 18 [core]2s( 0.89)2p( 3.24)3p( 0.01) C 19 [core]2s( 0.97)2p( 3.12)3p( 0.01) C 20 [core]2s( 0.98)2p( 3.27)3p( 0.01) C 21 [core]2s( 0.85)2p( 2.66)3p( 0.01)3d( 0.01) C 22 [core]2s( 0.98)2p( 3.32)3p( 0.01) C 23 [core]2s( 0.97)2p( 3.12)3p( 0.01) H 24 1s( 0.74) H 25 1s( 0.73) O 26 [core]2s( 1.59)2p( 4.85)3p( 0.01)3d( 0.01) C 27 [core]2s( 1.13)2p( 3.19)3p( 0.01)3d( 0.01) H 28 1s( 0.77) H 29 1s( 0.74) H 30 1s( 0.77) H 31 1s( 0.71) H 32 1s( 0.73) H 33 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 1.90 152.14780 7.85220 32 35 0 13 8 9 2 2 1.87 153.09702 6.90298 32 36 0 12 6 8 3 2 1.75 153.09702 6.90298 32 36 0 12 6 8 4 2 1.74 153.79935 6.20065 32 37 0 11 5 8 5 2 1.72 154.51838 5.48162 32 38 0 10 4 8 6 2 1.71 154.26834 5.73166 32 37 0 11 4 8 7 2 1.66 154.94293 5.05707 32 38 0 10 3 8 8 2 1.63 155.60320 4.39680 32 39 0 9 2 8 9 2 1.61 156.12011 3.87989 32 40 0 8 1 8 10 2 1.60 156.67956 3.32044 32 41 0 7 0 8 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 63.99972 (100.000% of 64) Valence Lewis 92.67984 ( 96.542% of 96) ================== ============================= Total Lewis 156.67956 ( 97.925% of 160) ----------------------------------------------------- Valence non-Lewis 3.10960 ( 1.944% of 160) Rydberg non-Lewis 0.21084 ( 0.132% of 160) ================== ============================= Total non-Lewis 3.32044 ( 2.075% of 160) ------------------------------------------------------- (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)Br 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 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 4. (2.00000) CR ( 2)Br 3 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 5. (1.99986) CR ( 3)Br 3 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 6. (2.00000) CR ( 4)Br 3 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 7. (1.99999) CR ( 5)Br 3 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 8. (2.00000) CR ( 6)Br 3 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 9. (1.99997) CR ( 7)Br 3 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 10. (2.00000) CR ( 8)Br 3 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 11. (1.99999) CR ( 9)Br 3 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 12. (2.00000) CR (10)Br 3 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 13. (2.00000) CR (11)Br 3 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 14. (1.99999) CR (12)Br 3 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 15. (1.99999) CR (13)Br 3 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 16. (2.00000) CR (14)Br 3 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 17. (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 18. (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 19. (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 20. (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 21. (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 22. (2.00000) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (2.00000) CR ( 1) C 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1) O 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 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. (2.00000) CR ( 1) C 22 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 30. (2.00000) CR ( 1) C 23 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 31. (2.00000) CR ( 1) O 26 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 32. (1.99999) CR ( 1) C 27 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 33. (1.99683) LP ( 1)Br 3 s( 86.89%)p 0.15( 13.10%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9322 0.0052 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0283 -0.0015 0.0000 0.0000 -0.3460 -0.0051 0.0000 0.0000 -0.1022 0.0039 0.0000 0.0005 0.0000 0.0017 0.0000 0.0032 0.0000 -0.0025 0.0000 -0.0029 34. (1.97677) LP ( 2)Br 3 s( 2.68%)p36.33( 97.29%)d 0.01( 0.04%) 0.0000 0.0000 0.0000 0.1636 0.0031 0.0006 -0.0001 0.0000 0.0000 0.0000 0.5735 -0.0070 0.0000 0.0000 0.1614 -0.0020 0.0000 0.0000 0.7860 -0.0085 0.0000 -0.0115 0.0000 -0.0003 0.0000 -0.0119 0.0000 0.0004 0.0000 0.0088 35. (1.91615) LP ( 3)Br 3 s( 1.68%)p58.54( 98.27%)d 0.03( 0.05%) 0.0000 0.0000 0.0000 0.1295 -0.0040 0.0001 0.0000 -0.0001 0.0000 0.0000 -0.8086 0.0085 0.0000 0.0000 0.2642 -0.0011 0.0000 0.0000 0.5089 -0.0063 0.0000 0.0153 0.0000 -0.0077 0.0000 -0.0075 0.0000 0.0104 0.0000 0.0054 36. (1.97667) LP ( 1) O 16 s( 57.73%)p 0.73( 42.22%)d 0.00( 0.05%) 0.0000 0.7597 0.0057 0.0009 -0.0683 -0.0020 0.0163 0.0005 0.6460 -0.0016 0.0008 0.0030 -0.0008 -0.0014 -0.0229 37. (1.87202) LP ( 2) O 16 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.18%) 0.0000 0.0015 -0.0005 0.0008 0.9476 0.0123 -0.2982 -0.0047 0.1059 0.0010 -0.0011 -0.0405 0.0128 0.0015 -0.0067 38. (1.96300) LP ( 1) O 26 s( 35.64%)p 1.80( 64.27%)d 0.00( 0.09%) 0.0000 0.5970 0.0041 0.0013 -0.5350 0.0004 0.1226 -0.0015 0.5843 -0.0047 0.0062 0.0269 -0.0034 -0.0104 -0.0061 39. (1.71561) LP ( 2) O 26 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0002 0.0000 0.0000 0.1346 0.0002 -0.9372 -0.0017 0.3197 0.0006 -0.0298 0.0074 0.0177 0.0022 -0.0109 40. (1.98320) BD ( 1) C 1- C 2 ( 49.49%) 0.7035* C 1 s( 33.30%)p 2.00( 66.63%)d 0.00( 0.07%) 0.0000 0.5770 -0.0080 -0.0003 0.6493 0.0052 -0.0928 0.0039 -0.4859 0.0024 -0.0032 -0.0207 0.0037 0.0148 0.0037 ( 50.51%) 0.7107* C 2 s( 29.67%)p 2.37( 70.25%)d 0.00( 0.08%) 0.0000 0.5443 -0.0209 -0.0009 -0.6981 -0.0176 0.0645 -0.0082 0.4590 0.0057 -0.0066 -0.0215 0.0024 0.0163 -0.0010 41. (1.98176) BD ( 1) C 1- C 18 ( 48.82%) 0.6987* C 1 s( 38.06%)p 1.63( 61.87%)d 0.00( 0.07%) 0.0000 0.6167 -0.0152 -0.0030 -0.7375 -0.0138 -0.1579 -0.0014 -0.2227 0.0098 0.0091 0.0127 0.0037 0.0200 -0.0087 ( 51.18%) 0.7154* C 18 s( 35.32%)p 1.83( 64.63%)d 0.00( 0.05%) 0.0000 0.5942 -0.0072 -0.0001 0.7680 0.0006 0.1682 0.0022 0.1681 0.0037 0.0079 0.0078 0.0032 0.0178 -0.0078 42. (1.60631) BD ( 2) C 1- C 18 ( 38.53%) 0.6207* C 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0002 -0.0042 0.0004 0.1049 0.0030 -0.9411 -0.0029 0.3201 -0.0009 0.0237 -0.0097 0.0094 -0.0101 -0.0066 ( 61.47%) 0.7840* C 18 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0063 0.0007 0.0000 0.1291 0.0004 -0.9367 -0.0004 0.3251 0.0003 -0.0110 0.0041 -0.0022 0.0039 0.0017 43. (1.97814) BD ( 1) C 1- H 33 ( 64.84%) 0.8052* C 1 s( 28.62%)p 2.49( 71.30%)d 0.00( 0.08%) 0.0000 0.5347 0.0182 0.0029 0.1502 -0.0013 0.2826 -0.0044 0.7813 -0.0121 0.0042 0.0071 0.0168 0.0003 0.0217 ( 35.16%) 0.5929* H 33 s(100.00%) 1.0000 0.0062 44. (1.91623) BD ( 1) C 2-Br 3 ( 49.29%) 0.7021* C 2 s( 13.07%)p 6.64( 86.83%)d 0.01( 0.10%) 0.0000 0.3596 0.0373 -0.0008 0.1433 -0.0002 0.8602 -0.0224 -0.3269 -0.0172 0.0001 -0.0009 -0.0149 -0.0244 -0.0146 ( 50.71%) 0.7121*Br 3 s( 8.82%)p10.28( 90.72%)d 0.05( 0.46%) 0.0000 0.0000 0.0000 -0.2951 0.0338 -0.0018 -0.0001 -0.0001 0.0000 0.0000 -0.1256 -0.0043 0.0000 0.0000 -0.8820 -0.0421 0.0000 0.0000 0.3341 0.0116 0.0000 0.0141 0.0000 -0.0076 0.0000 -0.0354 0.0000 -0.0498 0.0000 -0.0247 45. (1.97827) BD ( 1) C 2- C 4 ( 54.79%) 0.7402* C 2 s( 29.19%)p 2.42( 70.75%)d 0.00( 0.06%) 0.0000 0.5403 -0.0050 -0.0001 0.6949 -0.0001 -0.1740 -0.0112 0.4406 -0.0039 -0.0062 0.0186 -0.0054 0.0133 0.0009 ( 45.21%) 0.6724* C 4 s( 30.38%)p 2.29( 69.55%)d 0.00( 0.07%) 0.0000 0.5511 0.0083 0.0039 -0.6779 0.0123 0.2156 -0.0031 -0.4350 0.0098 -0.0077 0.0219 -0.0070 0.0118 -0.0016 46. (1.98044) BD ( 1) C 2- H 17 ( 64.59%) 0.8036* C 2 s( 28.20%)p 2.54( 71.72%)d 0.00( 0.08%) 0.0000 0.5310 -0.0028 0.0009 -0.0886 0.0041 -0.4719 -0.0030 -0.6976 -0.0027 0.0041 0.0055 0.0228 -0.0060 0.0144 ( 35.41%) 0.5951* H 17 s(100.00%) 1.0000 0.0041 47. (1.98141) BD ( 1) C 4- C 5 ( 49.23%) 0.7016* C 4 s( 38.48%)p 1.60( 61.47%)d 0.00( 0.05%) 0.0000 0.6201 0.0178 -0.0035 0.6648 -0.0047 -0.2132 0.0020 -0.3562 0.0169 -0.0075 -0.0178 0.0061 0.0099 -0.0037 ( 50.77%) 0.7125* C 5 s( 30.55%)p 2.27( 69.39%)d 0.00( 0.06%) 0.0000 0.5527 0.0029 0.0013 -0.7054 0.0124 0.2477 -0.0037 0.3672 -0.0022 -0.0109 -0.0154 0.0043 0.0140 -0.0036 48. (1.99517) BD ( 1) C 4- O 16 ( 34.18%) 0.5847* C 4 s( 30.97%)p 2.22( 68.86%)d 0.01( 0.17%) 0.0000 0.5549 -0.0425 0.0029 -0.0612 0.0016 0.0497 0.0001 0.8230 0.0707 0.0015 -0.0082 0.0034 -0.0023 0.0398 ( 65.82%) 0.8113* O 16 s( 42.21%)p 1.36( 57.49%)d 0.01( 0.30%) 0.0000 0.6496 -0.0103 -0.0016 0.0871 -0.0003 0.0128 -0.0006 -0.7530 0.0097 0.0008 -0.0097 0.0006 -0.0011 0.0543 49. (1.96594) BD ( 2) C 4- O 16 ( 33.73%) 0.5808* C 4 s( 0.02%)p99.99( 99.75%)d 9.60( 0.22%) 0.0000 0.0153 0.0005 -0.0009 -0.3057 0.0040 -0.9503 0.0176 0.0246 -0.0020 0.0074 -0.0142 -0.0444 0.0041 0.0002 ( 66.27%) 0.8141* O 16 s( 0.05%)p99.99( 99.66%)d 6.43( 0.29%) 0.0000 0.0212 -0.0010 -0.0006 -0.2962 0.0038 -0.9527 0.0132 -0.0321 0.0008 -0.0020 0.0161 0.0513 -0.0015 0.0023 50. (1.97286) BD ( 1) C 5- C 6 ( 51.86%) 0.7201* C 5 s( 34.36%)p 1.91( 65.59%)d 0.00( 0.04%) 0.0000 0.5862 -0.0026 -0.0006 0.5959 -0.0019 -0.2956 -0.0004 0.4619 0.0097 -0.0109 0.0135 -0.0079 0.0088 0.0029 ( 48.14%) 0.6938* C 6 s( 34.19%)p 1.92( 65.74%)d 0.00( 0.07%) 0.0000 0.5846 -0.0071 -0.0023 -0.6090 -0.0153 0.3015 0.0053 -0.4419 0.0108 -0.0133 0.0174 -0.0095 0.0107 0.0030 51. (1.97646) BD ( 1) C 5- C 10 ( 51.27%) 0.7160* C 5 s( 35.03%)p 1.85( 64.92%)d 0.00( 0.05%) 0.0000 0.5918 -0.0060 -0.0008 0.0649 -0.0070 0.0526 0.0050 -0.8013 -0.0064 -0.0022 -0.0021 -0.0032 0.0024 0.0213 ( 48.73%) 0.6981* C 10 s( 34.76%)p 1.87( 65.17%)d 0.00( 0.07%) 0.0000 0.5896 -0.0055 -0.0024 -0.1300 -0.0147 -0.0556 0.0071 0.7946 0.0063 -0.0022 -0.0053 -0.0038 0.0029 0.0249 52. (1.63703) BD ( 2) C 5- C 10 ( 54.02%) 0.7350* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.01%) 0.0000 0.0057 -0.0033 -0.0002 0.3775 0.0000 0.9210 0.0011 0.0953 -0.0023 0.0000 -0.0048 -0.0109 -0.0005 -0.0021 ( 45.98%) 0.6781* C 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0003 -0.0030 0.0007 0.3897 -0.0025 0.9119 -0.0020 0.1273 -0.0012 0.0032 0.0079 0.0166 0.0067 0.0044 53. (1.98102) BD ( 1) C 6- C 7 ( 50.35%) 0.7095* C 6 s( 35.95%)p 1.78( 63.99%)d 0.00( 0.06%) 0.0000 0.5995 -0.0115 0.0000 0.6870 0.0237 -0.2488 -0.0126 -0.3235 0.0251 -0.0119 -0.0161 0.0050 0.0142 -0.0013 ( 49.65%) 0.7047* C 7 s( 35.25%)p 1.84( 64.69%)d 0.00( 0.07%) 0.0000 0.5936 -0.0092 -0.0005 -0.6767 -0.0016 0.2409 -0.0033 0.3600 0.0364 -0.0139 -0.0137 0.0042 0.0161 -0.0048 54. (1.63783) BD ( 2) C 6- C 7 ( 48.11%) 0.6936* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0001 0.0010 -0.0002 -0.3808 0.0022 -0.9187 0.0052 -0.1022 0.0008 -0.0099 0.0060 0.0177 -0.0078 0.0033 ( 51.89%) 0.7203* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0005 0.0005 -0.0001 -0.3817 0.0046 -0.9183 0.0104 -0.1021 0.0016 0.0151 0.0036 0.0029 0.0154 0.0007 55. (1.98154) BD ( 1) C 6- H 15 ( 63.50%) 0.7969* C 6 s( 29.79%)p 2.35( 70.13%)d 0.00( 0.07%) 0.0000 0.5457 0.0141 0.0017 -0.1032 0.0093 -0.0495 -0.0013 0.8294 -0.0148 -0.0012 -0.0065 -0.0030 0.0021 0.0256 ( 36.50%) 0.6042* H 15 s(100.00%) 1.0000 0.0031 56. (1.98243) BD ( 1) C 7- C 8 ( 49.99%) 0.7070* C 7 s( 34.99%)p 1.86( 64.95%)d 0.00( 0.07%) 0.0000 0.5914 -0.0083 -0.0006 0.1097 0.0326 0.0427 -0.0120 -0.7964 -0.0133 -0.0022 -0.0027 -0.0041 0.0024 0.0250 ( 50.01%) 0.7072* C 8 s( 35.26%)p 1.83( 64.67%)d 0.00( 0.07%) 0.0000 0.5938 -0.0079 -0.0008 -0.0737 0.0287 -0.0620 -0.0138 0.7976 0.0177 -0.0021 -0.0067 -0.0026 0.0029 0.0244 57. (1.98255) BD ( 1) C 7- H 14 ( 63.01%) 0.7938* C 7 s( 29.70%)p 2.36( 70.23%)d 0.00( 0.07%) 0.0000 0.5448 0.0139 0.0008 0.6185 -0.0122 -0.3099 0.0064 0.4727 -0.0097 -0.0137 0.0180 -0.0097 0.0105 0.0009 ( 36.99%) 0.6082* H 14 s(100.00%) 1.0000 0.0016 58. (1.98210) BD ( 1) C 8- C 9 ( 49.82%) 0.7058* C 8 s( 35.19%)p 1.84( 64.74%)d 0.00( 0.07%) 0.0000 0.5932 -0.0085 -0.0006 -0.5808 0.0069 0.2932 0.0014 -0.4720 -0.0357 -0.0141 0.0161 -0.0088 0.0114 0.0000 ( 50.18%) 0.7084* C 9 s( 35.17%)p 1.84( 64.77%)d 0.00( 0.06%) 0.0000 0.5930 -0.0074 -0.0011 0.6002 0.0303 -0.3067 -0.0102 0.4382 -0.0184 -0.0128 0.0168 -0.0098 0.0096 0.0034 59. (1.61211) BD ( 2) C 8- C 9 ( 47.81%) 0.6915* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0016 -0.0008 0.0002 0.3798 -0.0041 0.9187 -0.0093 0.1053 -0.0015 -0.0160 -0.0026 0.0002 -0.0159 -0.0002 ( 52.19%) 0.7224* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0011 -0.0012 0.0003 0.3843 -0.0052 0.9159 -0.0116 0.1132 -0.0012 0.0024 0.0082 0.0181 0.0057 0.0042 60. (1.98322) BD ( 1) C 8- H 13 ( 62.91%) 0.7932* C 8 s( 29.48%)p 2.39( 70.45%)d 0.00( 0.07%) 0.0000 0.5428 0.0131 0.0011 0.7150 -0.0142 -0.2555 0.0051 -0.3574 0.0077 -0.0132 -0.0165 0.0054 0.0157 -0.0046 ( 37.09%) 0.6090* H 13 s(100.00%) 1.0000 0.0016 61. (1.98058) BD ( 1) C 9- C 10 ( 49.29%) 0.7021* C 9 s( 35.15%)p 1.84( 64.78%)d 0.00( 0.07%) 0.0000 0.5928 -0.0110 -0.0001 -0.6927 -0.0265 0.2501 0.0140 0.3226 -0.0225 -0.0125 -0.0163 0.0048 0.0152 -0.0019 ( 50.71%) 0.7121* C 10 s( 36.12%)p 1.77( 63.82%)d 0.00( 0.06%) 0.0000 0.6009 -0.0102 0.0002 0.6751 0.0015 -0.2396 0.0031 -0.3520 -0.0339 -0.0135 -0.0123 0.0037 0.0153 -0.0044 62. (1.98286) BD ( 1) C 9- H 12 ( 62.84%) 0.7927* C 9 s( 29.62%)p 2.37( 70.31%)d 0.00( 0.07%) 0.0000 0.5440 0.0145 0.0010 0.0999 0.0001 0.0601 -0.0018 -0.8302 0.0172 -0.0013 -0.0051 -0.0039 0.0019 0.0260 ( 37.16%) 0.6096* H 12 s(100.00%) 1.0000 0.0015 63. (1.98201) BD ( 1) C 10- H 11 ( 61.92%) 0.7869* C 10 s( 29.03%)p 2.44( 70.89%)d 0.00( 0.08%) 0.0000 0.5386 0.0125 0.0017 -0.6117 0.0193 0.3279 -0.0045 -0.4763 -0.0048 -0.0146 0.0183 -0.0108 0.0099 0.0009 ( 38.08%) 0.6171* H 11 s(100.00%) 1.0000 0.0020 64. (1.97460) BD ( 1) C 18- C 19 ( 51.73%) 0.7193* C 18 s( 32.08%)p 2.12( 67.87%)d 0.00( 0.05%) 0.0000 0.5664 0.0041 0.0002 -0.5879 0.0117 0.1188 0.0032 0.5646 0.0039 -0.0027 -0.0167 0.0059 0.0114 0.0064 ( 48.27%) 0.6947* C 19 s( 33.42%)p 1.99( 66.52%)d 0.00( 0.07%) 0.0000 0.5781 -0.0023 -0.0025 0.5868 0.0152 -0.1084 0.0054 -0.5556 0.0093 -0.0034 -0.0201 0.0072 0.0116 0.0087 65. (1.97626) BD ( 1) C 18- C 23 ( 51.31%) 0.7163* C 18 s( 32.53%)p 2.07( 67.42%)d 0.00( 0.05%) 0.0000 0.5703 0.0024 -0.0001 -0.2176 0.0110 -0.2828 0.0013 -0.7394 -0.0016 0.0040 0.0082 0.0129 0.0020 0.0157 ( 48.69%) 0.6978* C 23 s( 33.70%)p 1.96( 66.23%)d 0.00( 0.07%) 0.0000 0.5806 -0.0016 -0.0029 0.2447 0.0172 0.2779 0.0016 0.7245 -0.0041 0.0040 0.0082 0.0148 0.0018 0.0190 66. (1.98080) BD ( 1) C 19- C 20 ( 49.98%) 0.7070* C 19 s( 36.70%)p 1.72( 63.24%)d 0.00( 0.07%) 0.0000 0.6056 -0.0136 -0.0004 -0.7641 -0.0232 -0.1614 0.0065 -0.1455 0.0286 0.0098 0.0101 0.0046 0.0198 -0.0081 ( 50.02%) 0.7073* C 20 s( 36.81%)p 1.71( 63.12%)d 0.00( 0.07%) 0.0000 0.6066 -0.0144 -0.0001 0.7570 0.0075 0.1671 0.0133 0.1696 0.0352 0.0078 0.0033 0.0028 0.0222 -0.0101 67. (1.72894) BD ( 2) C 19- C 20 ( 45.75%) 0.6764* C 19 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0013 0.0000 0.0000 -0.1350 0.0004 0.9360 -0.0042 -0.3238 0.0015 -0.0193 0.0089 -0.0104 0.0106 0.0078 ( 54.25%) 0.7365* C 20 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0001 0.0000 0.0000 -0.1345 0.0012 0.9365 -0.0083 -0.3227 0.0026 0.0217 -0.0061 -0.0099 -0.0028 0.0059 68. (1.98081) BD ( 1) C 19- H 32 ( 63.65%) 0.7978* C 19 s( 29.80%)p 2.35( 70.13%)d 0.00( 0.07%) 0.0000 0.5458 0.0126 0.0023 0.2279 -0.0148 0.2919 -0.0057 0.7509 -0.0111 0.0048 0.0106 0.0151 0.0011 0.0190 ( 36.35%) 0.6029* H 32 s(100.00%) 1.0000 0.0019 69. (1.97609) BD ( 1) C 20- C 21 ( 48.98%) 0.6999* C 20 s( 32.36%)p 2.09( 67.56%)d 0.00( 0.08%) 0.0000 0.5688 -0.0071 -0.0014 -0.2273 -0.0313 -0.2862 -0.0058 -0.7355 -0.0039 0.0042 0.0082 0.0163 0.0017 0.0208 ( 51.02%) 0.7142* C 21 s( 35.86%)p 1.79( 64.09%)d 0.00( 0.05%) 0.0000 0.5988 0.0050 -0.0012 0.1931 -0.0357 0.2751 -0.0074 0.7256 -0.0069 0.0021 0.0066 0.0122 -0.0026 0.0179 70. (1.97841) BD ( 1) C 20- H 31 ( 64.32%) 0.8020* C 20 s( 30.77%)p 2.25( 69.17%)d 0.00( 0.06%) 0.0000 0.5545 0.0160 0.0014 -0.5959 0.0164 0.1105 -0.0003 0.5692 -0.0077 -0.0027 -0.0197 0.0050 0.0134 0.0046 ( 35.68%) 0.5973* H 31 s(100.00%) 1.0000 0.0022 71. (1.98301) BD ( 1) C 21- C 22 ( 50.35%) 0.7096* C 21 s( 37.26%)p 1.68( 62.69%)d 0.00( 0.05%) 0.0000 0.6103 0.0120 -0.0004 0.5106 -0.0095 -0.1292 -0.0013 -0.5911 0.0000 -0.0045 -0.0192 0.0045 0.0068 0.0078 ( 49.65%) 0.7046* C 22 s( 32.47%)p 2.08( 67.45%)d 0.00( 0.08%) 0.0000 0.5698 -0.0036 -0.0020 -0.5889 -0.0235 0.1051 -0.0068 0.5621 -0.0106 -0.0035 -0.0219 0.0069 0.0129 0.0087 72. (1.99392) BD ( 1) C 21- O 26 ( 32.43%) 0.5695* C 21 s( 26.68%)p 2.74( 73.12%)d 0.01( 0.20%) 0.0000 0.5155 -0.0319 0.0038 -0.8248 -0.0451 -0.1674 -0.0025 -0.1439 0.0118 0.0143 0.0121 0.0017 0.0343 -0.0213 ( 67.57%) 0.8220* O 26 s( 36.03%)p 1.77( 63.80%)d 0.00( 0.16%) 0.0000 0.6002 -0.0053 -0.0026 0.7831 0.0042 0.1383 0.0015 0.0753 0.0028 0.0086 -0.0045 0.0005 0.0346 -0.0188 73. (1.97978) BD ( 1) C 22- C 23 ( 50.18%) 0.7084* C 22 s( 36.93%)p 1.71( 63.01%)d 0.00( 0.07%) 0.0000 0.6075 -0.0150 -0.0001 0.7617 0.0251 0.1588 -0.0049 0.1530 -0.0248 0.0096 0.0108 0.0053 0.0196 -0.0067 ( 49.82%) 0.7058* C 23 s( 36.63%)p 1.73( 63.30%)d 0.00( 0.07%) 0.0000 0.6051 -0.0148 -0.0001 -0.7600 -0.0081 -0.1632 -0.0125 -0.1655 -0.0335 0.0079 0.0047 0.0030 0.0217 -0.0098 74. (1.74097) BD ( 2) C 22- C 23 ( 55.25%) 0.7433* C 22 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0004 -0.0001 0.1327 -0.0011 -0.9396 0.0059 0.3147 -0.0020 -0.0121 0.0066 -0.0136 0.0090 0.0093 ( 44.75%) 0.6689* C 23 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0022 0.0007 -0.0001 0.1352 -0.0007 -0.9397 0.0019 0.3131 -0.0006 0.0241 -0.0077 -0.0039 -0.0059 0.0017 75. (1.97864) BD ( 1) C 22- H 25 ( 63.66%) 0.7979* C 22 s( 30.53%)p 2.27( 69.41%)d 0.00( 0.07%) 0.0000 0.5523 0.0139 0.0019 -0.2313 0.0155 -0.2832 0.0055 -0.7483 0.0094 0.0048 0.0103 0.0145 0.0020 0.0180 ( 36.34%) 0.6028* H 25 s(100.00%) 1.0000 0.0014 76. (1.98071) BD ( 1) C 23- H 24 ( 63.11%) 0.7944* C 23 s( 29.58%)p 2.38( 70.35%)d 0.00( 0.07%) 0.0000 0.5437 0.0127 0.0023 0.5851 -0.0186 -0.1112 -0.0003 -0.5903 0.0045 -0.0035 -0.0221 0.0056 0.0121 0.0079 ( 36.89%) 0.6073* H 24 s(100.00%) 1.0000 0.0017 77. (1.99090) BD ( 1) O 26- C 27 ( 70.46%) 0.8394* O 26 s( 28.27%)p 2.53( 71.61%)d 0.00( 0.12%) 0.0000 0.5317 -0.0025 0.0005 -0.2838 -0.0176 -0.2934 0.0007 -0.7410 0.0095 0.0006 -0.0007 0.0193 -0.0003 0.0292 ( 29.54%) 0.5435* C 27 s( 17.91%)p 4.57( 81.83%)d 0.01( 0.27%) 0.0000 0.4221 -0.0304 0.0011 0.3636 -0.0091 0.3132 0.0154 0.7650 0.0490 0.0133 0.0318 0.0259 0.0032 0.0281 78. (1.99312) BD ( 1) C 27- H 28 ( 61.90%) 0.7867* C 27 s( 27.47%)p 2.64( 72.43%)d 0.00( 0.10%) 0.0000 0.5240 0.0093 -0.0003 0.3658 -0.0198 -0.7527 -0.0057 -0.1532 -0.0076 -0.0217 -0.0046 0.0072 -0.0151 -0.0147 ( 38.10%) 0.6173* H 28 s(100.00%) 1.0000 0.0022 79. (1.99125) BD ( 1) C 27- H 29 ( 63.17%) 0.7948* C 27 s( 27.22%)p 2.67( 72.69%)d 0.00( 0.09%) 0.0000 0.5217 -0.0058 0.0002 -0.8375 0.0146 -0.0733 0.0016 0.1411 -0.0016 0.0029 -0.0120 -0.0016 0.0242 -0.0136 ( 36.83%) 0.6068* H 29 s(100.00%) 1.0000 0.0006 80. (1.99310) BD ( 1) C 27- H 30 ( 61.91%) 0.7868* C 27 s( 27.47%)p 2.64( 72.43%)d 0.00( 0.10%) 0.0000 0.5241 0.0093 -0.0003 0.1738 -0.0199 0.5728 -0.0052 -0.6046 -0.0078 0.0081 -0.0092 -0.0258 -0.0112 0.0064 ( 38.09%) 0.6172* H 30 s(100.00%) 1.0000 0.0022 ---------------- non-Lewis ---------------------------------------------------- 81. (0.82476) LV ( 1) C 21 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0005 -0.0002 0.0000 -0.1341 0.0011 0.9378 -0.0078 -0.3203 0.0026 -0.0028 0.0010 0.0003 0.0008 -0.0002 82. (0.01546) BD*( 1) C 1- C 2 ( 50.51%) 0.7107* C 1 s( 33.30%)p 2.00( 66.63%)d 0.00( 0.07%) 0.0000 0.5770 -0.0080 -0.0003 0.6493 0.0052 -0.0928 0.0039 -0.4859 0.0024 -0.0032 -0.0207 0.0037 0.0148 0.0037 ( 49.49%) -0.7035* C 2 s( 29.67%)p 2.37( 70.25%)d 0.00( 0.08%) 0.0000 0.5443 -0.0209 -0.0009 -0.6981 -0.0176 0.0645 -0.0082 0.4590 0.0057 -0.0066 -0.0215 0.0024 0.0163 -0.0010 83. (0.01833) BD*( 1) C 1- C 18 ( 51.18%) 0.7154* C 1 s( 38.06%)p 1.63( 61.87%)d 0.00( 0.07%) 0.0000 0.6167 -0.0152 -0.0030 -0.7375 -0.0138 -0.1579 -0.0014 -0.2227 0.0098 0.0091 0.0127 0.0037 0.0200 -0.0087 ( 48.82%) -0.6987* C 18 s( 35.32%)p 1.83( 64.63%)d 0.00( 0.05%) 0.0000 0.5942 -0.0072 -0.0001 0.7680 0.0006 0.1682 0.0022 0.1681 0.0037 0.0079 0.0078 0.0032 0.0178 -0.0078 84. (0.15323) BD*( 2) C 1- C 18 ( 61.47%) 0.7840* C 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 -0.0002 0.0042 -0.0004 -0.1049 -0.0030 0.9411 0.0029 -0.3201 0.0009 -0.0237 0.0097 -0.0094 0.0101 0.0066 ( 38.53%) -0.6207* C 18 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 -0.0063 -0.0007 0.0000 -0.1291 -0.0004 0.9367 0.0004 -0.3251 -0.0003 0.0110 -0.0041 0.0022 -0.0039 -0.0017 85. (0.01797) BD*( 1) C 1- H 33 ( 35.16%) 0.5929* C 1 s( 28.62%)p 2.49( 71.30%)d 0.00( 0.08%) 0.0000 -0.5347 -0.0182 -0.0029 -0.1502 0.0013 -0.2826 0.0044 -0.7813 0.0121 -0.0042 -0.0071 -0.0168 -0.0003 -0.0217 ( 64.84%) -0.8052* H 33 s(100.00%) -1.0000 -0.0062 86. (0.04128) BD*( 1) C 2-Br 3 ( 50.71%) 0.7121* C 2 s( 13.07%)p 6.64( 86.83%)d 0.01( 0.10%) 0.0000 0.3596 0.0373 -0.0008 0.1433 -0.0002 0.8602 -0.0224 -0.3269 -0.0172 0.0001 -0.0009 -0.0149 -0.0244 -0.0146 ( 49.29%) -0.7021*Br 3 s( 8.82%)p10.28( 90.72%)d 0.05( 0.46%) 0.0000 0.0000 0.0000 -0.2951 0.0338 -0.0018 -0.0001 -0.0001 0.0000 0.0000 -0.1256 -0.0043 0.0000 0.0000 -0.8820 -0.0421 0.0000 0.0000 0.3341 0.0116 0.0000 0.0141 0.0000 -0.0076 0.0000 -0.0354 0.0000 -0.0498 0.0000 -0.0247 87. (0.08682) BD*( 1) C 2- C 4 ( 45.21%) 0.6724* C 2 s( 29.19%)p 2.42( 70.75%)d 0.00( 0.06%) 0.0000 -0.5403 0.0050 0.0001 -0.6949 0.0001 0.1740 0.0112 -0.4406 0.0039 0.0062 -0.0186 0.0054 -0.0133 -0.0009 ( 54.79%) -0.7402* C 4 s( 30.38%)p 2.29( 69.55%)d 0.00( 0.07%) 0.0000 -0.5511 -0.0083 -0.0039 0.6779 -0.0123 -0.2156 0.0031 0.4350 -0.0098 0.0077 -0.0219 0.0070 -0.0118 0.0016 88. (0.01954) BD*( 1) C 2- H 17 ( 35.41%) 0.5951* C 2 s( 28.20%)p 2.54( 71.72%)d 0.00( 0.08%) 0.0000 -0.5310 0.0028 -0.0009 0.0886 -0.0041 0.4719 0.0030 0.6976 0.0027 -0.0041 -0.0055 -0.0228 0.0060 -0.0144 ( 64.59%) -0.8036* H 17 s(100.00%) -1.0000 -0.0041 89. (0.05652) BD*( 1) C 4- C 5 ( 50.77%) 0.7125* C 4 s( 38.48%)p 1.60( 61.47%)d 0.00( 0.05%) 0.0000 0.6201 0.0178 -0.0035 0.6648 -0.0047 -0.2132 0.0020 -0.3562 0.0169 -0.0075 -0.0178 0.0061 0.0099 -0.0037 ( 49.23%) -0.7016* C 5 s( 30.55%)p 2.27( 69.39%)d 0.00( 0.06%) 0.0000 0.5527 0.0029 0.0013 -0.7054 0.0124 0.2477 -0.0037 0.3672 -0.0022 -0.0109 -0.0154 0.0043 0.0140 -0.0036 90. (0.00797) BD*( 1) C 4- O 16 ( 65.82%) 0.8113* C 4 s( 30.97%)p 2.22( 68.86%)d 0.01( 0.17%) 0.0000 0.5549 -0.0425 0.0029 -0.0612 0.0016 0.0497 0.0001 0.8230 0.0707 0.0015 -0.0082 0.0034 -0.0023 0.0398 ( 34.18%) -0.5847* O 16 s( 42.21%)p 1.36( 57.49%)d 0.01( 0.30%) 0.0000 0.6496 -0.0103 -0.0016 0.0871 -0.0003 0.0128 -0.0006 -0.7530 0.0097 0.0008 -0.0097 0.0006 -0.0011 0.0543 91. (0.17360) BD*( 2) C 4- O 16 ( 66.27%) 0.8141* C 4 s( 0.02%)p99.99( 99.75%)d 9.60( 0.22%) 0.0000 0.0153 0.0005 -0.0009 -0.3057 0.0040 -0.9503 0.0176 0.0246 -0.0020 0.0074 -0.0142 -0.0444 0.0041 0.0002 ( 33.73%) -0.5808* O 16 s( 0.05%)p99.99( 99.66%)d 6.43( 0.29%) 0.0000 0.0212 -0.0010 -0.0006 -0.2962 0.0038 -0.9527 0.0132 -0.0321 0.0008 -0.0020 0.0161 0.0513 -0.0015 0.0023 92. (0.02054) BD*( 1) C 5- C 6 ( 48.14%) 0.6938* C 5 s( 34.36%)p 1.91( 65.59%)d 0.00( 0.04%) 0.0000 -0.5862 0.0026 0.0006 -0.5959 0.0019 0.2956 0.0004 -0.4619 -0.0097 0.0109 -0.0135 0.0079 -0.0088 -0.0029 ( 51.86%) -0.7201* C 6 s( 34.19%)p 1.92( 65.74%)d 0.00( 0.07%) 0.0000 -0.5846 0.0071 0.0023 0.6090 0.0153 -0.3015 -0.0053 0.4419 -0.0108 0.0133 -0.0174 0.0095 -0.0107 -0.0030 93. (0.02234) BD*( 1) C 5- C 10 ( 48.73%) 0.6981* C 5 s( 35.03%)p 1.85( 64.92%)d 0.00( 0.05%) 0.0000 -0.5918 0.0060 0.0008 -0.0649 0.0070 -0.0526 -0.0050 0.8013 0.0064 0.0022 0.0021 0.0032 -0.0024 -0.0213 ( 51.27%) -0.7160* C 10 s( 34.76%)p 1.87( 65.17%)d 0.00( 0.07%) 0.0000 -0.5896 0.0055 0.0024 0.1300 0.0147 0.0556 -0.0071 -0.7946 -0.0063 0.0022 0.0053 0.0038 -0.0029 -0.0249 94. (0.40710) BD*( 2) C 5- C 10 ( 45.98%) 0.6781* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.01%) 0.0000 0.0057 -0.0033 -0.0002 0.3775 0.0000 0.9210 0.0011 0.0953 -0.0023 0.0000 -0.0048 -0.0109 -0.0005 -0.0021 ( 54.02%) -0.7350* C 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0003 -0.0030 0.0007 0.3897 -0.0025 0.9119 -0.0020 0.1273 -0.0012 0.0032 0.0079 0.0166 0.0067 0.0044 95. (0.01274) BD*( 1) C 6- C 7 ( 49.65%) 0.7047* C 6 s( 35.95%)p 1.78( 63.99%)d 0.00( 0.06%) 0.0000 0.5995 -0.0115 0.0000 0.6870 0.0237 -0.2488 -0.0126 -0.3235 0.0251 -0.0119 -0.0161 0.0050 0.0142 -0.0013 ( 50.35%) -0.7095* C 7 s( 35.25%)p 1.84( 64.69%)d 0.00( 0.07%) 0.0000 0.5936 -0.0092 -0.0005 -0.6767 -0.0016 0.2409 -0.0033 0.3600 0.0364 -0.0139 -0.0137 0.0042 0.0161 -0.0048 96. (0.26522) BD*( 2) C 6- C 7 ( 51.89%) 0.7203* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0001 0.0010 -0.0002 -0.3808 0.0022 -0.9187 0.0052 -0.1022 0.0008 -0.0099 0.0060 0.0177 -0.0078 0.0033 ( 48.11%) -0.6936* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0005 0.0005 -0.0001 -0.3817 0.0046 -0.9183 0.0104 -0.1021 0.0016 0.0151 0.0036 0.0029 0.0154 0.0007 97. (0.01345) BD*( 1) C 6- H 15 ( 36.50%) 0.6042* C 6 s( 29.79%)p 2.35( 70.13%)d 0.00( 0.07%) 0.0000 -0.5457 -0.0141 -0.0017 0.1032 -0.0093 0.0495 0.0013 -0.8294 0.0148 0.0012 0.0065 0.0030 -0.0021 -0.0256 ( 63.50%) -0.7969* H 15 s(100.00%) -1.0000 -0.0031 98. (0.01441) BD*( 1) C 7- C 8 ( 50.01%) 0.7072* C 7 s( 34.99%)p 1.86( 64.95%)d 0.00( 0.07%) 0.0000 -0.5914 0.0083 0.0006 -0.1097 -0.0326 -0.0427 0.0120 0.7964 0.0133 0.0022 0.0027 0.0041 -0.0024 -0.0250 ( 49.99%) -0.7070* C 8 s( 35.26%)p 1.83( 64.67%)d 0.00( 0.07%) 0.0000 -0.5938 0.0079 0.0008 0.0737 -0.0287 0.0620 0.0138 -0.7976 -0.0177 0.0021 0.0067 0.0026 -0.0029 -0.0244 99. (0.01177) BD*( 1) C 7- H 14 ( 36.99%) 0.6082* C 7 s( 29.70%)p 2.36( 70.23%)d 0.00( 0.07%) 0.0000 -0.5448 -0.0139 -0.0008 -0.6185 0.0122 0.3099 -0.0064 -0.4727 0.0097 0.0137 -0.0180 0.0097 -0.0105 -0.0009 ( 63.01%) -0.7938* H 14 s(100.00%) -1.0000 -0.0016 100. (0.01411) BD*( 1) C 8- C 9 ( 50.18%) 0.7084* C 8 s( 35.19%)p 1.84( 64.74%)d 0.00( 0.07%) 0.0000 0.5932 -0.0085 -0.0006 -0.5808 0.0069 0.2932 0.0014 -0.4720 -0.0357 -0.0141 0.0161 -0.0088 0.0114 0.0000 ( 49.82%) -0.7058* C 9 s( 35.17%)p 1.84( 64.77%)d 0.00( 0.06%) 0.0000 0.5930 -0.0074 -0.0011 0.6002 0.0303 -0.3067 -0.0102 0.4382 -0.0184 -0.0128 0.0168 -0.0098 0.0096 0.0034 101. (0.30246) BD*( 2) C 8- C 9 ( 52.19%) 0.7224* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0016 -0.0008 0.0002 0.3798 -0.0041 0.9187 -0.0093 0.1053 -0.0015 -0.0160 -0.0026 0.0002 -0.0159 -0.0002 ( 47.81%) -0.6915* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0011 -0.0012 0.0003 0.3843 -0.0052 0.9159 -0.0116 0.1132 -0.0012 0.0024 0.0082 0.0181 0.0057 0.0042 102. (0.01125) BD*( 1) C 8- H 13 ( 37.09%) 0.6090* C 8 s( 29.48%)p 2.39( 70.45%)d 0.00( 0.07%) 0.0000 -0.5428 -0.0131 -0.0011 -0.7150 0.0142 0.2555 -0.0051 0.3574 -0.0077 0.0132 0.0165 -0.0054 -0.0157 0.0046 ( 62.91%) -0.7932* H 13 s(100.00%) -1.0000 -0.0016 103. (0.01380) BD*( 1) C 9- C 10 ( 50.71%) 0.7121* C 9 s( 35.15%)p 1.84( 64.78%)d 0.00( 0.07%) 0.0000 0.5928 -0.0110 -0.0001 -0.6927 -0.0265 0.2501 0.0140 0.3226 -0.0225 -0.0125 -0.0163 0.0048 0.0152 -0.0019 ( 49.29%) -0.7021* C 10 s( 36.12%)p 1.77( 63.82%)d 0.00( 0.06%) 0.0000 0.6009 -0.0102 0.0002 0.6751 0.0015 -0.2396 0.0031 -0.3520 -0.0339 -0.0135 -0.0123 0.0037 0.0153 -0.0044 104. (0.01154) BD*( 1) C 9- H 12 ( 37.16%) 0.6096* C 9 s( 29.62%)p 2.37( 70.31%)d 0.00( 0.07%) 0.0000 -0.5440 -0.0145 -0.0010 -0.0999 -0.0001 -0.0601 0.0018 0.8302 -0.0172 0.0013 0.0051 0.0039 -0.0019 -0.0260 ( 62.84%) -0.7927* H 12 s(100.00%) -1.0000 -0.0015 105. (0.01405) BD*( 1) C 10- H 11 ( 38.08%) 0.6171* C 10 s( 29.03%)p 2.44( 70.89%)d 0.00( 0.08%) 0.0000 -0.5386 -0.0125 -0.0017 0.6117 -0.0193 -0.3279 0.0045 0.4763 0.0048 0.0146 -0.0183 0.0108 -0.0099 -0.0009 ( 61.92%) -0.7869* H 11 s(100.00%) -1.0000 -0.0020 106. (0.02258) BD*( 1) C 18- C 19 ( 48.27%) 0.6947* C 18 s( 32.08%)p 2.12( 67.87%)d 0.00( 0.05%) 0.0000 -0.5664 -0.0041 -0.0002 0.5879 -0.0117 -0.1188 -0.0032 -0.5646 -0.0039 0.0027 0.0167 -0.0059 -0.0114 -0.0064 ( 51.73%) -0.7193* C 19 s( 33.42%)p 1.99( 66.52%)d 0.00( 0.07%) 0.0000 -0.5781 0.0023 0.0025 -0.5868 -0.0152 0.1084 -0.0054 0.5556 -0.0093 0.0034 0.0201 -0.0072 -0.0116 -0.0087 107. (0.02651) BD*( 1) C 18- C 23 ( 48.69%) 0.6978* C 18 s( 32.53%)p 2.07( 67.42%)d 0.00( 0.05%) 0.0000 -0.5703 -0.0024 0.0001 0.2176 -0.0110 0.2828 -0.0013 0.7394 0.0016 -0.0040 -0.0082 -0.0129 -0.0020 -0.0157 ( 51.31%) -0.7163* C 23 s( 33.70%)p 1.96( 66.23%)d 0.00( 0.07%) 0.0000 -0.5806 0.0016 0.0029 -0.2447 -0.0172 -0.2779 -0.0016 -0.7245 0.0041 -0.0040 -0.0082 -0.0148 -0.0018 -0.0190 108. (0.00937) BD*( 1) C 19- C 20 ( 50.02%) 0.7073* C 19 s( 36.70%)p 1.72( 63.24%)d 0.00( 0.07%) 0.0000 -0.6056 0.0136 0.0004 0.7641 0.0232 0.1614 -0.0065 0.1455 -0.0286 -0.0098 -0.0101 -0.0046 -0.0198 0.0081 ( 49.98%) -0.7070* C 20 s( 36.81%)p 1.71( 63.12%)d 0.00( 0.07%) 0.0000 -0.6066 0.0144 0.0001 -0.7570 -0.0075 -0.1671 -0.0133 -0.1696 -0.0352 -0.0078 -0.0033 -0.0028 -0.0222 0.0101 109. (0.15725) BD*( 2) C 19- C 20 ( 54.25%) 0.7365* C 19 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0013 0.0000 0.0000 -0.1350 0.0004 0.9360 -0.0042 -0.3238 0.0015 -0.0193 0.0089 -0.0104 0.0106 0.0078 ( 45.75%) -0.6764* C 20 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0001 0.0000 0.0000 -0.1345 0.0012 0.9365 -0.0083 -0.3227 0.0026 0.0217 -0.0061 -0.0099 -0.0028 0.0059 110. (0.01092) BD*( 1) C 19- H 32 ( 36.35%) 0.6029* C 19 s( 29.80%)p 2.35( 70.13%)d 0.00( 0.07%) 0.0000 -0.5458 -0.0126 -0.0023 -0.2279 0.0148 -0.2919 0.0057 -0.7509 0.0111 -0.0048 -0.0106 -0.0151 -0.0011 -0.0190 ( 63.65%) -0.7978* H 32 s(100.00%) -1.0000 -0.0019 111. (0.02349) BD*( 1) C 20- C 21 ( 51.02%) 0.7142* C 20 s( 32.36%)p 2.09( 67.56%)d 0.00( 0.08%) 0.0000 -0.5688 0.0071 0.0014 0.2273 0.0313 0.2862 0.0058 0.7355 0.0039 -0.0042 -0.0082 -0.0163 -0.0017 -0.0208 ( 48.98%) -0.6999* C 21 s( 35.86%)p 1.79( 64.09%)d 0.00( 0.05%) 0.0000 -0.5988 -0.0050 0.0012 -0.1931 0.0357 -0.2751 0.0074 -0.7256 0.0069 -0.0021 -0.0066 -0.0122 0.0026 -0.0179 112. (0.01135) BD*( 1) C 20- H 31 ( 35.68%) 0.5973* C 20 s( 30.77%)p 2.25( 69.17%)d 0.00( 0.06%) 0.0000 -0.5545 -0.0160 -0.0014 0.5959 -0.0164 -0.1105 0.0003 -0.5692 0.0077 0.0027 0.0197 -0.0050 -0.0134 -0.0046 ( 64.32%) -0.8020* H 31 s(100.00%) -1.0000 -0.0022 113. (0.03088) BD*( 1) C 21- C 22 ( 49.65%) 0.7046* C 21 s( 37.26%)p 1.68( 62.69%)d 0.00( 0.05%) 0.0000 0.6103 0.0120 -0.0004 0.5106 -0.0095 -0.1292 -0.0013 -0.5911 0.0000 -0.0045 -0.0192 0.0045 0.0068 0.0078 ( 50.35%) -0.7096* C 22 s( 32.47%)p 2.08( 67.45%)d 0.00( 0.08%) 0.0000 0.5698 -0.0036 -0.0020 -0.5889 -0.0235 0.1051 -0.0068 0.5621 -0.0106 -0.0035 -0.0219 0.0069 0.0129 0.0087 114. (0.02375) BD*( 1) C 21- O 26 ( 67.57%) 0.8220* C 21 s( 26.68%)p 2.74( 73.12%)d 0.01( 0.20%) 0.0000 0.5155 -0.0319 0.0038 -0.8248 -0.0451 -0.1674 -0.0025 -0.1439 0.0118 0.0143 0.0121 0.0017 0.0343 -0.0213 ( 32.43%) -0.5695* O 26 s( 36.03%)p 1.77( 63.80%)d 0.00( 0.16%) 0.0000 0.6002 -0.0053 -0.0026 0.7831 0.0042 0.1383 0.0015 0.0753 0.0028 0.0086 -0.0045 0.0005 0.0346 -0.0188 115. (0.01003) BD*( 1) C 22- C 23 ( 49.82%) 0.7058* C 22 s( 36.93%)p 1.71( 63.01%)d 0.00( 0.07%) 0.0000 0.6075 -0.0150 -0.0001 0.7617 0.0251 0.1588 -0.0049 0.1530 -0.0248 0.0096 0.0108 0.0053 0.0196 -0.0067 ( 50.18%) -0.7084* C 23 s( 36.63%)p 1.73( 63.30%)d 0.00( 0.07%) 0.0000 0.6051 -0.0148 -0.0001 -0.7600 -0.0081 -0.1632 -0.0125 -0.1655 -0.0335 0.0079 0.0047 0.0030 0.0217 -0.0098 116. (0.17132) BD*( 2) C 22- C 23 ( 44.75%) 0.6689* C 22 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 -0.0004 0.0001 -0.1327 0.0011 0.9396 -0.0059 -0.3147 0.0020 0.0121 -0.0066 0.0136 -0.0090 -0.0093 ( 55.25%) -0.7433* C 23 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0022 -0.0007 0.0001 -0.1352 0.0007 0.9397 -0.0019 -0.3131 0.0006 -0.0241 0.0077 0.0039 0.0059 -0.0017 117. (0.01206) BD*( 1) C 22- H 25 ( 36.34%) 0.6028* C 22 s( 30.53%)p 2.27( 69.41%)d 0.00( 0.07%) 0.0000 -0.5523 -0.0139 -0.0019 0.2313 -0.0155 0.2832 -0.0055 0.7483 -0.0094 -0.0048 -0.0103 -0.0145 -0.0020 -0.0180 ( 63.66%) -0.7979* H 25 s(100.00%) -1.0000 -0.0014 118. (0.01176) BD*( 1) C 23- H 24 ( 36.89%) 0.6073* C 23 s( 29.58%)p 2.38( 70.35%)d 0.00( 0.07%) 0.0000 -0.5437 -0.0127 -0.0023 -0.5851 0.0186 0.1112 0.0003 0.5903 -0.0045 0.0035 0.0221 -0.0056 -0.0121 -0.0079 ( 63.11%) -0.7944* H 24 s(100.00%) -1.0000 -0.0017 119. (0.00966) BD*( 1) O 26- C 27 ( 29.54%) 0.5435* O 26 s( 28.27%)p 2.53( 71.61%)d 0.00( 0.12%) 0.0000 -0.5317 0.0025 -0.0005 0.2838 0.0176 0.2934 -0.0007 0.7410 -0.0095 -0.0006 0.0007 -0.0193 0.0003 -0.0292 ( 70.46%) -0.8394* C 27 s( 17.91%)p 4.57( 81.83%)d 0.01( 0.27%) 0.0000 -0.4221 0.0304 -0.0011 -0.3636 0.0091 -0.3132 -0.0154 -0.7650 -0.0490 -0.0133 -0.0318 -0.0259 -0.0032 -0.0281 120. (0.01155) BD*( 1) C 27- H 28 ( 38.10%) 0.6173* C 27 s( 27.47%)p 2.64( 72.43%)d 0.00( 0.10%) 0.0000 -0.5240 -0.0093 0.0003 -0.3658 0.0198 0.7527 0.0057 0.1532 0.0076 0.0217 0.0046 -0.0072 0.0151 0.0147 ( 61.90%) -0.7867* H 28 s(100.00%) -1.0000 -0.0022 121. (0.00533) BD*( 1) C 27- H 29 ( 36.83%) 0.6068* C 27 s( 27.22%)p 2.67( 72.69%)d 0.00( 0.09%) 0.0000 -0.5217 0.0058 -0.0002 0.8375 -0.0146 0.0733 -0.0016 -0.1411 0.0016 -0.0029 0.0120 0.0016 -0.0242 0.0136 ( 63.17%) -0.7948* H 29 s(100.00%) -1.0000 -0.0006 122. (0.01154) BD*( 1) C 27- H 30 ( 38.09%) 0.6172* C 27 s( 27.47%)p 2.64( 72.43%)d 0.00( 0.10%) 0.0000 -0.5241 -0.0093 0.0003 -0.1738 0.0199 -0.5728 0.0052 0.6046 0.0078 -0.0081 0.0092 0.0258 0.0112 -0.0064 ( 61.91%) -0.7868* H 30 s(100.00%) -1.0000 -0.0022 123. (0.00598) RY ( 1) C 1 s( 4.01%)p22.62( 90.78%)d 1.30( 5.20%) 0.0000 -0.0006 0.2001 -0.0094 -0.0039 -0.3332 -0.0087 -0.1424 -0.0222 -0.8809 0.0141 0.0932 0.0670 -0.1062 0.1655 124. (0.00419) RY ( 2) C 1 s( 0.04%)p99.99( 97.85%)d56.95( 2.11%) 0.0000 0.0048 0.0185 0.0020 -0.0089 0.8225 0.0003 -0.5094 -0.0089 -0.2056 0.0110 0.1273 0.0616 -0.0269 -0.0156 125. (0.00317) RY ( 3) C 1 s( 1.37%)p70.90( 97.20%)d 1.04( 1.43%) 0.0000 -0.0024 0.1168 0.0079 0.0071 -0.4282 -0.0001 -0.8271 -0.0027 0.3232 -0.0769 -0.0637 0.0453 -0.0478 -0.0011 126. (0.00074) RY ( 4) C 1 s( 38.73%)p 0.06( 2.25%)d 1.52( 59.02%) 0.0000 -0.0025 0.6091 -0.1273 -0.0062 0.0713 -0.0232 0.1164 -0.0011 0.0578 -0.6600 0.0586 0.1694 0.3495 -0.0152 127. (0.00049) RY ( 5) C 1 s( 53.19%)p 0.04( 2.24%)d 0.84( 44.57%) 0.0000 0.0093 0.7145 -0.1460 -0.0092 0.0913 0.0068 0.0644 -0.0143 0.0980 0.5033 -0.2605 -0.2470 -0.2434 -0.0654 128. (0.00020) RY ( 6) C 1 s( 0.73%)p 1.69( 1.23%)d99.99( 98.04%) 0.0000 0.0065 0.0743 -0.0417 0.0257 -0.1017 -0.0056 -0.0257 0.0040 0.0248 0.0787 0.7792 -0.4623 0.1064 -0.3768 129. (0.00006) RY ( 7) C 1 s( 57.07%)p 0.04( 2.29%)d 0.71( 40.63%) 130. (0.00004) RY ( 8) C 1 s( 4.99%)p 0.33( 1.63%)d18.72( 93.39%) 131. (0.00002) RY ( 9) C 1 s( 30.28%)p 0.02( 0.70%)d 2.28( 69.02%) 132. (0.00001) RY (10) C 1 s( 9.60%)p 0.43( 4.11%)d 8.99( 86.29%) 133. (0.00543) RY ( 1) C 2 s( 0.13%)p99.99( 93.29%)d52.59( 6.59%) 0.0000 -0.0123 0.0331 0.0024 -0.0010 -0.5424 -0.0163 -0.1729 0.0020 -0.7801 0.1243 -0.0098 0.1029 0.0317 -0.1968 134. (0.00485) RY ( 2) C 2 s( 0.02%)p99.99( 91.37%)d99.99( 8.61%) 0.0000 -0.0006 0.0118 -0.0034 -0.0158 0.7883 -0.0053 -0.0840 0.0155 -0.5336 -0.2222 0.0681 0.1444 -0.0854 -0.0631 135. (0.00157) RY ( 3) C 2 s( 0.54%)p99.99( 82.79%)d30.97( 16.67%) 0.0000 -0.0145 0.0718 0.0034 -0.0094 0.0455 -0.0264 -0.9000 -0.0022 0.1228 -0.0179 0.0013 -0.4025 -0.0553 -0.0371 136. (0.00072) RY ( 4) C 2 s( 58.58%)p 0.02( 1.02%)d 0.69( 40.40%) 0.0000 0.0056 0.7651 0.0213 -0.0090 0.0847 -0.0278 0.0120 0.0326 0.0306 0.4412 -0.1768 0.1564 -0.3851 0.0730 137. (0.00054) RY ( 5) C 2 s( 16.68%)p 0.37( 6.19%)d 4.62( 77.13%) 0.0000 0.0012 0.4084 0.0059 -0.0116 -0.1981 -0.0246 0.1237 0.0040 0.0810 -0.7234 0.1975 -0.0984 -0.2488 -0.3708 138. (0.00035) RY ( 6) C 2 s( 0.49%)p35.20( 17.12%)d99.99( 82.39%) 0.0000 -0.0113 0.0563 -0.0396 -0.0007 -0.0610 0.0197 -0.3414 0.0050 0.2249 -0.0615 0.3484 0.8118 0.1987 -0.0151 139. (0.00024) RY ( 7) C 2 s( 11.07%)p 0.16( 1.75%)d 7.87( 87.18%) 0.0000 0.0007 0.3325 0.0127 0.0068 0.1204 -0.0059 0.0263 -0.0159 0.0446 -0.0124 -0.3859 -0.0443 0.7670 -0.3638 140. (0.00010) RY ( 8) C 2 s( 10.68%)p 0.26( 2.82%)d 8.10( 86.50%) 0.0000 0.0020 0.2950 0.1406 -0.0266 0.0279 0.0021 0.1170 0.0015 -0.1140 0.1508 0.7370 -0.3169 0.3526 0.2727 141. (0.00005) RY ( 9) C 2 s( 7.51%)p 0.50( 3.77%)d11.82( 88.72%) 142. (0.00001) RY (10) C 2 s( 94.19%)p 0.00( 0.34%)d 0.06( 5.48%) 143. (0.00140) RY ( 1)Br 3 s( 4.71%)p 5.48( 25.80%)d14.77( 69.50%) 0.0000 0.0000 0.0000 0.0067 0.2153 0.0249 0.0063 0.0007 0.0000 0.0000 0.0137 -0.3749 0.0000 0.0000 0.0250 -0.0927 0.0000 0.0000 -0.0151 0.3282 0.0000 0.6101 0.0000 -0.3850 0.0000 -0.3719 0.0000 0.1802 0.0000 0.0618 144. (0.00121) RY ( 2)Br 3 s( 3.07%)p14.54( 44.68%)d17.01( 52.25%) 0.0000 0.0000 0.0000 0.0063 0.1737 -0.0193 0.0123 0.0026 0.0000 0.0000 -0.0033 0.3610 0.0000 0.0000 0.0233 -0.1082 0.0000 0.0000 -0.0116 0.5514 0.0000 -0.4307 0.0000 0.1078 0.0000 -0.5550 0.0000 -0.0200 0.0000 0.1304 145. (0.00054) RY ( 3)Br 3 s( 30.66%)p 1.36( 41.69%)d 0.90( 27.65%) 0.0000 0.0000 0.0000 0.0141 0.5493 0.0627 0.0263 0.0038 0.0000 0.0000 0.0053 0.1155 0.0000 0.0000 0.0639 -0.6084 0.0000 0.0000 -0.0191 -0.1700 0.0000 0.1002 0.0000 0.0222 0.0000 0.0957 0.0000 -0.4674 0.0000 -0.1960 146. (0.00021) RY ( 4)Br 3 s( 21.10%)p 1.95( 41.15%)d 1.79( 37.75%) 0.0000 0.0000 0.0000 -0.0034 0.3867 0.2433 -0.0467 0.0088 0.0000 0.0000 0.0051 0.4222 0.0000 0.0000 -0.0164 0.4748 0.0000 0.0000 0.0033 -0.0868 0.0000 0.3214 0.0000 0.0757 0.0000 0.0926 0.0000 -0.1166 0.0000 0.4963 147. (0.00014) RY ( 5)Br 3 s( 1.24%)p23.97( 29.67%)d55.80( 69.09%) 0.0000 0.0000 0.0000 0.0030 0.1093 -0.0077 -0.0166 0.0099 0.0000 0.0000 -0.0095 -0.4976 0.0000 0.0000 0.0120 0.1385 0.0000 0.0000 -0.0077 -0.1721 0.0000 0.0484 0.0000 0.7242 0.0000 -0.3627 0.0000 -0.1687 0.0000 0.0643 148. (0.00007) RY ( 6)Br 3 s( 9.41%)p 4.34( 40.81%)d 5.29( 49.78%) 149. (0.00006) RY ( 7)Br 3 s( 1.16%)p23.77( 27.53%)d61.56( 71.31%) 150. (0.00004) RY ( 8)Br 3 s( 36.41%)p 0.02( 0.68%)d 1.73( 62.91%) 151. (0.00003) RY ( 9)Br 3 s( 78.91%)p 0.09( 7.19%)d 0.18( 13.90%) 152. (0.00001) RY (10)Br 3 s( 14.18%)p 2.87( 40.66%)d 3.19( 45.16%) 153. (0.00000) RY (11)Br 3 s( 99.17%)p 0.01( 0.73%)d 0.00( 0.10%) 154. (0.00000) RY (12)Br 3 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 155. (0.01776) RY ( 1) C 4 s( 14.28%)p 5.97( 85.21%)d 0.04( 0.50%) 0.0000 0.0521 0.3729 0.0329 -0.0020 0.1265 0.0052 -0.0327 0.0589 -0.9119 0.0148 -0.0516 0.0143 -0.0058 0.0439 156. (0.00638) RY ( 2) C 4 s( 0.53%)p99.99( 74.61%)d46.67( 24.86%) 0.0000 -0.0118 0.0525 -0.0493 -0.0070 0.7114 -0.0063 -0.4642 -0.0036 0.1563 -0.0134 -0.4429 0.1949 0.0335 -0.1145 157. (0.00295) RY ( 3) C 4 s( 0.38%)p99.99( 53.46%)d99.99( 46.16%) 0.0000 0.0017 0.0442 0.0431 0.0080 -0.0969 -0.0340 -0.7239 0.0064 0.0008 -0.0428 0.6545 0.1589 -0.0353 0.0697 158. (0.00215) RY ( 4) C 4 s( 0.84%)p51.49( 43.30%)d66.42( 55.86%) 0.0000 0.0026 0.0913 -0.0082 -0.0326 -0.6165 -0.0158 -0.2273 -0.0009 -0.0081 -0.1072 -0.4866 0.5511 -0.0586 -0.0556 159. (0.00145) RY ( 5) C 4 s( 1.78%)p13.05( 23.18%)d42.26( 75.05%) 0.0000 0.0021 0.1331 -0.0059 0.0039 -0.2874 0.0287 -0.3838 0.0090 0.0310 0.3726 -0.2621 -0.6367 0.3439 -0.1387 160. (0.00086) RY ( 6) C 4 s( 54.57%)p 0.19( 10.33%)d 0.64( 35.10%) 0.0000 -0.0032 0.7312 -0.1054 -0.0057 0.0136 -0.0011 0.1881 0.0424 0.2567 -0.1920 0.1945 0.0887 0.2499 -0.4538 161. (0.00026) RY ( 7) C 4 s( 71.88%)p 0.01( 0.65%)d 0.38( 27.48%) 0.0000 0.0049 -0.2037 0.8229 0.0050 0.0039 -0.0009 -0.0233 0.0102 -0.0760 -0.3169 -0.0216 -0.0679 0.1191 -0.3938 162. (0.00016) RY ( 8) C 4 s( 3.40%)p 0.70( 2.37%)d27.68( 94.23%) 0.0000 0.0081 0.1431 -0.1162 0.0006 -0.0636 0.0122 -0.1332 0.0052 0.0416 -0.3863 -0.1065 -0.4170 -0.7631 -0.1595 163. (0.00006) RY ( 9) C 4 s( 49.95%)p 0.13( 6.64%)d 0.87( 43.41%) 164. (0.00001) RY (10) C 4 s( 2.53%)p 0.24( 0.62%)d38.29( 96.85%) 165. (0.00500) RY ( 1) C 5 s( 0.24%)p99.99( 94.94%)d20.05( 4.82%) 0.0000 -0.0013 0.0454 -0.0184 0.0121 0.8238 -0.0021 -0.3349 -0.0139 0.3977 -0.0168 -0.1936 0.0830 0.0355 -0.0478 166. (0.00476) RY ( 2) C 5 s( 3.68%)p24.90( 91.74%)d 1.24( 4.57%) 0.0000 0.0008 0.1919 -0.0060 -0.0113 -0.3464 0.0077 0.1350 -0.0007 0.8826 0.0644 0.0721 -0.0365 -0.0958 0.1608 167. (0.00081) RY ( 3) C 5 s( 84.32%)p 0.02( 1.93%)d 0.16( 13.75%) 0.0000 0.0039 0.9182 -0.0103 0.0047 0.0047 0.0002 -0.0425 -0.0100 -0.1318 -0.1255 0.0793 -0.1379 0.0670 -0.3032 168. (0.00076) RY ( 4) C 5 s( 1.51%)p 0.14( 0.21%)d65.07( 98.28%) 0.0000 0.0004 0.1229 -0.0027 0.0046 0.0249 0.0107 0.0316 0.0001 -0.0188 0.1556 0.4092 0.8151 0.3343 0.1224 169. (0.00074) RY ( 5) C 5 s( 0.03%)p99.99( 97.20%)d99.99( 2.78%) 0.0000 0.0010 -0.0097 0.0128 -0.0011 -0.3609 0.0014 -0.9174 0.0002 -0.0136 0.1305 -0.0023 -0.0173 0.0753 0.0689 170. (0.00022) RY ( 6) C 5 s( 0.11%)p20.18( 2.19%)d99.99( 97.70%) 0.0000 -0.0005 0.0317 -0.0088 -0.0001 0.0571 -0.0044 0.1362 0.0018 -0.0069 0.7218 -0.1084 -0.3361 0.5746 0.0337 171. (0.00012) RY ( 7) C 5 s( 10.86%)p 0.35( 3.82%)d 7.85( 85.32%) 0.0000 0.0004 0.3144 0.0988 0.0089 0.0135 -0.0038 0.0460 0.0163 -0.1885 0.2078 -0.5010 0.1890 -0.3137 0.6519 172. (0.00008) RY ( 8) C 5 s( 89.17%)p 0.01( 0.80%)d 0.11( 10.04%) 173. (0.00003) RY ( 9) C 5 s( 6.80%)p 1.06( 7.23%)d12.65( 85.98%) 174. (0.00000) RY (10) C 5 s( 3.33%)p 0.02( 0.06%)d28.98( 96.61%) 175. (0.00525) RY ( 1) C 6 s( 0.05%)p99.99( 95.26%)d99.99( 4.69%) 0.0000 0.0067 0.0203 0.0003 0.0013 0.3854 0.0029 -0.0611 -0.0308 -0.8941 0.0639 -0.0395 -0.0083 -0.0701 0.1905 176. (0.00290) RY ( 2) C 6 s( 0.45%)p99.99( 96.81%)d 6.09( 2.74%) 0.0000 -0.0143 0.0597 -0.0270 -0.0264 0.8223 0.0106 -0.4058 0.0059 0.3557 -0.0418 0.1280 -0.0374 0.0046 -0.0884 177. (0.00079) RY ( 3) C 6 s( 0.01%)p99.99( 39.93%)d99.99( 60.05%) 0.0000 0.0007 0.0111 0.0026 -0.0043 -0.2424 -0.0100 -0.5789 -0.0010 -0.0734 0.5302 0.1053 0.0869 0.5484 0.0086 178. (0.00031) RY ( 4) C 6 s( 0.34%)p99.99( 50.30%)d99.99( 49.36%) 0.0000 0.0009 0.0576 -0.0063 0.0036 -0.2935 0.0089 -0.6409 0.0007 -0.0780 -0.4735 0.0210 0.3102 -0.4136 0.0405 179. (0.00021) RY ( 5) C 6 s( 90.51%)p 0.01( 0.98%)d 0.09( 8.51%) 0.0000 0.0072 0.9253 -0.2212 0.0138 -0.0716 -0.0033 0.0645 -0.0169 0.0019 0.1089 0.2173 -0.1114 -0.1109 0.0359 180. (0.00010) RY ( 6) C 6 s( 8.51%)p 0.16( 1.33%)d10.60( 90.16%) 181. (0.00004) RY ( 7) C 6 s( 64.64%)p 0.04( 2.31%)d 0.51( 33.04%) 182. (0.00003) RY ( 8) C 6 s( 30.26%)p 0.12( 3.61%)d 2.19( 66.13%) 183. (0.00000) RY ( 9) C 6 s( 1.68%)p 4.74( 7.96%)d53.81( 90.36%) 184. (0.00000) RY (10) C 6 s( 3.63%)p 0.46( 1.67%)d26.11( 94.70%) 185. (0.00475) RY ( 1) C 7 s( 0.09%)p99.99( 92.63%)d76.64( 7.27%) 0.0000 -0.0136 0.0252 -0.0113 0.0260 0.7087 -0.0125 -0.3576 0.0202 0.5431 0.0682 -0.2324 0.0892 -0.0310 0.0716 186. (0.00236) RY ( 2) C 7 s( 0.15%)p99.99( 98.84%)d 6.80( 1.01%) 0.0000 -0.0002 0.0380 0.0060 -0.0230 0.5508 0.0056 -0.1421 0.0325 -0.8144 -0.0308 -0.0294 0.0260 0.0339 -0.0802 187. (0.00051) RY ( 3) C 7 s( 0.09%)p 0.15( 0.01%)d99.99( 99.90%) 0.0000 0.0000 0.0281 -0.0094 -0.0037 -0.0042 -0.0079 -0.0048 -0.0013 0.0035 -0.4558 0.2573 0.7696 -0.3336 0.1462 188. (0.00032) RY ( 4) C 7 s( 0.05%)p99.99( 88.21%)d99.99( 11.74%) 0.0000 -0.0003 0.0189 -0.0100 0.0013 0.3613 0.0037 0.8615 -0.0002 0.0966 -0.1943 -0.0993 -0.1571 -0.2075 -0.0455 189. (0.00015) RY ( 5) C 7 s( 89.53%)p 0.00( 0.06%)d 0.12( 10.40%) 0.0000 0.0041 0.9291 -0.1794 -0.0185 -0.0108 0.0089 -0.0093 -0.0038 -0.0009 0.1314 0.1592 -0.1022 -0.1271 0.1865 190. (0.00012) RY ( 6) C 7 s( 9.30%)p 0.13( 1.20%)d 9.63( 89.50%) 0.0000 0.0010 0.2830 -0.1133 0.0124 -0.0618 -0.0016 0.0004 -0.0272 0.0853 -0.2718 -0.2404 0.2054 0.3490 -0.7742 191. (0.00005) RY ( 7) C 7 s( 97.35%)p 0.00( 0.12%)d 0.03( 2.54%) 192. (0.00000) RY ( 8) C 7 s( 0.97%)p 6.62( 6.39%)d96.00( 92.64%) 193. (0.00000) RY ( 9) C 7 s( 1.09%)p 7.02( 7.66%)d83.63( 91.25%) 194. (0.00000) RY (10) C 7 s( 1.46%)p 3.47( 5.06%)d64.19( 93.48%) 195. (0.00470) RY ( 1) C 8 s( 0.27%)p99.99( 92.20%)d28.21( 7.53%) 0.0000 -0.0136 0.0468 -0.0173 0.0299 0.8187 -0.0105 -0.2899 -0.0153 -0.4080 0.0634 0.1891 -0.0929 -0.0940 0.1344 196. (0.00217) RY ( 2) C 8 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 0.0000 0.0002 0.0012 0.0011 0.0143 -0.3541 -0.0104 0.2553 0.0350 -0.8927 0.0327 -0.0671 0.0143 -0.0262 0.0678 197. (0.00063) RY ( 3) C 8 s( 0.01%)p 1.00( 1.21%)d81.68( 98.78%) 0.0000 0.0001 0.0078 0.0004 0.0038 -0.0448 0.0090 -0.0987 0.0012 -0.0157 0.2531 0.3774 0.7809 0.3798 0.1651 198. (0.00031) RY ( 4) C 8 s( 0.00%)p 1.00( 87.25%)d 0.15( 12.74%) 0.0000 0.0002 0.0062 0.0024 -0.0014 -0.3562 -0.0037 -0.8572 -0.0001 -0.1041 0.1984 -0.0628 -0.2343 0.1640 -0.0488 199. (0.00013) RY ( 5) C 8 s( 12.46%)p 0.08( 1.04%)d 6.94( 86.50%) 0.0000 0.0016 0.3300 -0.1254 -0.0160 0.0288 0.0097 -0.0242 -0.0227 0.0900 0.3158 -0.5992 0.1684 -0.2172 0.5750 200. (0.00011) RY ( 6) C 8 s( 85.68%)p 0.00( 0.27%)d 0.16( 14.05%) 0.0000 0.0053 0.8641 -0.3319 -0.0106 -0.0381 0.0030 0.0224 0.0166 -0.0188 -0.0738 0.1774 -0.0176 0.0314 -0.3199 201. (0.00004) RY ( 7) C 8 s( 97.38%)p 0.00( 0.07%)d 0.03( 2.54%) 202. (0.00000) RY ( 8) C 8 s( 0.17%)p38.12( 6.58%)d99.99( 93.25%) 203. (0.00000) RY ( 9) C 8 s( 3.99%)p 0.34( 1.37%)d23.69( 94.64%) 204. (0.00000) RY (10) C 8 s( 0.10%)p99.99( 11.31%)d99.99( 88.60%) 205. (0.00499) RY ( 1) C 9 s( 0.10%)p99.99( 93.14%)d64.55( 6.75%) 0.0000 -0.0134 0.0274 -0.0108 0.0066 0.0458 0.0019 0.1015 -0.0346 -0.9580 -0.0837 0.0587 0.0101 0.0734 -0.2271 206. (0.00249) RY ( 2) C 9 s( 0.45%)p99.99( 98.43%)d 2.53( 1.13%) 0.0000 -0.0010 0.0667 -0.0034 -0.0374 0.9093 0.0163 -0.3945 -0.0027 0.0116 -0.0057 -0.0835 0.0419 0.0240 -0.0438 207. (0.00056) RY ( 3) C 9 s( 0.00%)p 1.00( 22.88%)d 3.37( 77.12%) 0.0000 0.0003 0.0054 0.0040 -0.0039 -0.1910 -0.0107 -0.4347 -0.0012 -0.0562 0.6183 0.0928 -0.0246 0.6162 -0.0013 208. (0.00039) RY ( 4) C 9 s( 0.01%)p 1.00( 68.10%)d 0.47( 31.89%) 0.0000 -0.0002 0.0076 -0.0041 -0.0003 0.3246 0.0011 0.7527 0.0003 0.0957 0.2842 0.1869 0.2902 0.3387 0.0653 209. (0.00021) RY ( 5) C 9 s( 87.08%)p 0.00( 0.15%)d 0.15( 12.78%) 0.0000 0.0040 0.9218 -0.1450 -0.0116 -0.0273 0.0039 0.0017 0.0187 0.0143 0.0330 0.3039 -0.1369 -0.0973 0.0782 210. (0.00010) RY ( 6) C 9 s( 12.08%)p 0.13( 1.52%)d 7.15( 86.40%) 0.0000 0.0031 0.3471 -0.0166 0.0255 -0.1076 -0.0115 0.0500 0.0078 0.0175 0.0283 -0.8130 0.3880 0.1097 -0.1992 211. (0.00004) RY ( 7) C 9 s( 97.04%)p 0.00( 0.04%)d 0.03( 2.92%) 212. (0.00000) RY ( 8) C 9 s( 0.81%)p 8.45( 6.86%)d99.99( 92.33%) 213. (0.00000) RY ( 9) C 9 s( 0.95%)p 5.64( 5.33%)d99.11( 93.72%) 214. (0.00000) RY (10) C 9 s( 1.54%)p 2.43( 3.74%)d61.39( 94.71%) 215. (0.00415) RY ( 1) C 10 s( 0.04%)p99.99( 92.84%)d99.99( 7.12%) 0.0000 0.0093 -0.0117 0.0119 0.0244 0.6922 -0.0100 -0.3449 0.0110 0.5740 -0.0725 0.2236 -0.0899 0.0315 -0.0832 216. (0.00217) RY ( 2) C 10 s( 0.53%)p99.99( 97.49%)d 3.74( 1.98%) 0.0000 -0.0154 0.0657 -0.0273 -0.0078 0.5742 0.0002 -0.1772 0.0259 -0.7830 0.0486 0.0206 -0.0234 -0.0669 0.1095 217. (0.00081) RY ( 3) C 10 s( 0.05%)p99.99( 29.92%)d99.99( 70.03%) 0.0000 0.0013 0.0220 -0.0059 0.0033 -0.2160 0.0088 -0.5001 0.0013 -0.0490 0.3422 -0.2249 -0.6735 0.2372 -0.1509 218. (0.00053) RY ( 4) C 10 s( 0.00%)p 1.00( 63.89%)d 0.57( 36.11%) 0.0000 0.0022 -0.0031 0.0036 -0.0036 -0.3132 -0.0035 -0.7323 0.0003 -0.0672 -0.3971 0.0594 0.3110 -0.3209 0.0146 219. (0.00015) RY ( 5) C 10 s( 98.37%)p 0.01( 0.56%)d 0.01( 1.06%) 0.0000 0.0065 0.9555 -0.2658 0.0147 -0.0227 -0.0038 0.0134 0.0043 0.0685 0.0498 -0.0014 0.0439 -0.0569 -0.0546 220. (0.00010) RY ( 6) C 10 s( 2.81%)p 0.87( 2.45%)d33.68( 94.74%) 0.0000 0.0021 0.0545 0.1586 0.0144 -0.0613 -0.0037 -0.0414 -0.0245 0.1348 0.2912 0.1586 -0.1672 -0.3276 0.8380 221. (0.00005) RY ( 7) C 10 s( 46.18%)p 0.09( 3.95%)d 1.08( 49.88%) 222. (0.00002) RY ( 8) C 10 s( 40.74%)p 0.09( 3.48%)d 1.37( 55.78%) 223. (0.00002) RY ( 9) C 10 s( 9.98%)p 0.54( 5.43%)d 8.48( 84.59%) 224. (0.00000) RY (10) C 10 s( 1.38%)p 0.11( 0.15%)d71.18( 98.47%) 225. (0.00148) RY ( 1) H 11 s(100.00%) -0.0020 1.0000 226. (0.00071) RY ( 1) H 12 s(100.00%) -0.0015 1.0000 227. (0.00069) RY ( 1) H 13 s(100.00%) -0.0016 1.0000 228. (0.00070) RY ( 1) H 14 s(100.00%) -0.0016 1.0000 229. (0.00144) RY ( 1) H 15 s(100.00%) -0.0031 1.0000 230. (0.00232) RY ( 1) O 16 s( 0.68%)p99.99( 98.69%)d 0.94( 0.64%) 0.0000 -0.0009 0.0785 -0.0244 0.0098 -0.9294 -0.0034 0.3330 -0.0022 -0.1101 -0.0025 -0.0748 0.0025 -0.0223 -0.0164 231. (0.00061) RY ( 2) O 16 s( 0.68%)p99.99( 96.52%)d 4.12( 2.80%) 0.0000 0.0005 0.0823 -0.0050 0.0079 0.3352 0.0171 0.9233 -0.0006 -0.0046 -0.0934 0.0720 0.0740 -0.0924 0.0088 232. (0.00020) RY ( 3) O 16 s( 72.22%)p 0.21( 15.24%)d 0.17( 12.54%) 0.0000 0.0091 0.8336 -0.1648 0.0080 0.0726 -0.0107 -0.0956 -0.0267 -0.3702 0.0458 0.1880 -0.1798 0.0110 -0.2357 233. (0.00010) RY ( 4) O 16 s( 16.41%)p 4.48( 73.46%)d 0.62( 10.13%) 0.0000 -0.0077 0.3680 -0.1692 0.0027 -0.0725 -0.0071 -0.0023 0.0153 0.8539 0.1066 0.0606 -0.1344 -0.1400 0.2205 234. (0.00005) RY ( 5) O 16 s( 53.05%)p 0.01( 0.75%)d 0.87( 46.20%) 235. (0.00003) RY ( 6) O 16 s( 42.85%)p 0.02( 0.92%)d 1.31( 56.23%) 236. (0.00001) RY ( 7) O 16 s( 0.43%)p 3.21( 1.39%)d99.99( 98.17%) 237. (0.00001) RY ( 8) O 16 s( 0.16%)p10.70( 1.72%)d99.99( 98.12%) 238. (0.00000) RY ( 9) O 16 s( 13.13%)p 0.45( 5.89%)d 6.17( 80.98%) 239. (0.00000) RY (10) O 16 s( 0.41%)p15.05( 6.23%)d99.99( 93.35%) 240. (0.00149) RY ( 1) H 17 s(100.00%) -0.0041 1.0000 241. (0.00558) RY ( 1) C 18 s( 0.29%)p99.99( 94.49%)d17.98( 5.22%) 0.0000 -0.0070 0.0529 -0.0072 0.0112 0.7538 0.0019 -0.1031 0.0003 -0.6050 -0.0759 -0.2133 -0.0234 0.0047 0.0194 242. (0.00452) RY ( 2) C 18 s( 1.40%)p66.40( 92.84%)d 4.12( 5.76%) 0.0000 -0.0111 0.1148 -0.0260 0.0093 0.5843 0.0018 0.3530 0.0010 0.6799 -0.0236 0.0102 0.0706 -0.1392 0.1805 243. (0.00056) RY ( 3) C 18 s( 3.43%)p16.24( 55.68%)d11.93( 40.90%) 0.0000 0.0012 0.1851 0.0044 0.0036 0.0795 -0.0066 -0.6998 0.0025 0.2464 0.5614 -0.2388 0.0085 -0.1916 0.0018 244. (0.00054) RY ( 4) C 18 s( 0.12%)p 9.32( 1.13%)d99.99( 98.74%) 0.0000 0.0002 0.0340 0.0077 0.0008 0.0094 -0.0005 -0.1004 0.0003 0.0343 -0.2659 -0.0488 0.7758 -0.2404 -0.5046 245. (0.00033) RY ( 5) C 18 s( 58.10%)p 0.12( 6.69%)d 0.61( 35.21%) 0.0000 0.0037 0.7444 0.1639 0.0090 -0.0960 0.0097 -0.2381 0.0036 -0.0279 -0.4437 0.2214 -0.0097 -0.0565 0.3208 246. (0.00021) RY ( 6) C 18 s( 11.38%)p 2.71( 30.86%)d 5.08( 57.76%) 0.0000 0.0017 0.2089 0.2649 0.0046 -0.1244 -0.0028 0.4437 0.0127 -0.3099 0.5080 0.0707 0.2479 -0.4489 0.2270 247. (0.00015) RY ( 7) C 18 s( 52.39%)p 0.21( 10.77%)d 0.70( 36.84%) 0.0000 0.0032 0.5626 -0.4554 0.0007 -0.0940 -0.0058 0.3134 -0.0096 -0.0235 0.1401 -0.3274 -0.1935 0.1255 -0.4341 248. (0.00008) RY ( 8) C 18 s( 41.22%)p 0.09( 3.67%)d 1.34( 55.11%) 249. (0.00001) RY ( 9) C 18 s( 29.65%)p 0.13( 3.88%)d 2.24( 66.47%) 250. (0.00000) RY (10) C 18 s( 2.09%)p 0.04( 0.08%)d46.78( 97.83%) 251. (0.00474) RY ( 1) C 19 s( 0.09%)p99.99( 92.99%)d73.28( 6.91%) 0.0000 0.0092 0.0287 -0.0056 -0.0099 -0.3656 -0.0116 -0.3301 -0.0295 -0.8284 0.0247 0.1373 0.0898 -0.1167 0.1673 252. (0.00235) RY ( 2) C 19 s( 0.85%)p99.99( 96.90%)d 2.65( 2.25%) 0.0000 -0.0179 0.0687 -0.0586 0.0241 -0.9047 0.0013 0.0083 -0.0066 0.3872 -0.0400 -0.1338 -0.0102 -0.0298 0.0443 253. (0.00088) RY ( 3) C 19 s( 0.00%)p 1.00( 31.63%)d 2.16( 68.36%) 0.0000 0.0001 0.0054 -0.0008 -0.0029 -0.0566 0.0157 0.5297 -0.0053 -0.1796 0.7369 -0.2291 -0.2256 -0.1373 0.1357 254. (0.00020) RY ( 4) C 19 s( 82.10%)p 0.02( 1.83%)d 0.20( 16.07%) 0.0000 0.0073 0.8892 -0.1737 -0.0242 0.1280 -0.0053 -0.0098 -0.0055 -0.0349 -0.1530 -0.3196 -0.0217 -0.1349 0.1283 255. (0.00017) RY ( 5) C 19 s( 0.00%)p 1.00( 56.66%)d 0.76( 43.33%) 0.0000 0.0003 0.0021 0.0046 0.0010 -0.1006 -0.0134 0.7066 0.0045 -0.2388 -0.5460 0.2065 -0.1652 0.2133 0.1405 256. (0.00008) RY ( 6) C 19 s( 26.90%)p 0.05( 1.22%)d 2.67( 71.88%) 257. (0.00003) RY ( 7) C 19 s( 75.57%)p 0.02( 1.78%)d 0.30( 22.65%) 258. (0.00001) RY ( 8) C 19 s( 0.57%)p17.80( 10.12%)d99.99( 89.31%) 259. (0.00001) RY ( 9) C 19 s( 12.84%)p 0.40( 5.19%)d 6.38( 81.97%) 260. (0.00000) RY (10) C 19 s( 1.16%)p 1.60( 1.86%)d83.65( 96.98%) 261. (0.00494) RY ( 1) C 20 s( 0.05%)p99.99( 95.49%)d91.44( 4.46%) 0.0000 0.0085 0.0116 0.0168 0.0123 0.8988 -0.0096 -0.0035 -0.0328 -0.3817 -0.0606 -0.1980 -0.0225 0.0352 -0.0010 262. (0.00317) RY ( 2) C 20 s( 0.09%)p99.99( 97.34%)d29.40( 2.57%) 0.0000 0.0119 0.0228 0.0147 0.0326 -0.3889 0.0095 -0.3496 0.0148 -0.8358 -0.0248 -0.1224 -0.0401 0.0628 -0.0678 263. (0.00061) RY ( 3) C 20 s( 0.01%)p99.99( 85.07%)d99.99( 14.91%) 0.0000 0.0000 0.0114 -0.0003 0.0015 0.1255 -0.0088 -0.8621 0.0029 0.3028 0.1674 -0.1035 0.2432 -0.1544 -0.1656 264. (0.00036) RY ( 4) C 20 s( 90.16%)p 0.00( 0.16%)d 0.11( 9.68%) 0.0000 0.0033 0.9407 -0.1293 0.0238 -0.0155 0.0013 0.0257 -0.0053 -0.0089 -0.0171 -0.0447 0.1208 -0.1556 0.2361 265. (0.00023) RY ( 5) C 20 s( 0.16%)p82.13( 13.07%)d99.99( 86.77%) 0.0000 0.0004 0.0398 -0.0023 0.0004 0.0476 0.0082 -0.3396 -0.0024 0.1140 -0.6576 0.3056 -0.3677 0.3372 0.3048 266. (0.00009) RY ( 6) C 20 s( 9.63%)p 0.20( 1.91%)d 9.19( 88.47%) 267. (0.00005) RY ( 7) C 20 s( 94.07%)p 0.00( 0.05%)d 0.06( 5.88%) 268. (0.00003) RY ( 8) C 20 s( 0.02%)p99.99( 1.83%)d99.99( 98.15%) 269. (0.00001) RY ( 9) C 20 s( 5.20%)p 0.98( 5.08%)d17.26( 89.72%) 270. (0.00000) RY (10) C 20 s( 0.67%)p 0.33( 0.22%)d99.99( 99.11%) 271. (0.00666) RY ( 1) C 21 s( 2.18%)p43.53( 94.84%)d 1.37( 2.98%) 0.0000 0.0464 0.1149 0.0802 -0.0266 0.9073 0.0009 0.0101 0.0139 -0.3524 0.0012 -0.0700 -0.0512 0.0949 -0.1152 272. (0.00360) RY ( 2) C 21 s( 0.27%)p99.99( 81.72%)d66.87( 18.01%) 0.0000 -0.0097 0.0496 0.0119 -0.0129 -0.2399 -0.0085 -0.3083 -0.0195 -0.8148 0.0144 0.2198 0.1152 -0.2323 0.2537 273. (0.00220) RY ( 3) C 21 s( 0.01%)p 1.00( 1.59%)d61.71( 98.40%) 0.0000 0.0000 0.0095 0.0000 -0.0004 -0.0177 -0.0018 0.1185 0.0007 -0.0399 -0.8805 0.3197 -0.0795 0.3049 0.0853 274. (0.00181) RY ( 4) C 21 s( 45.39%)p 0.04( 2.02%)d 1.16( 52.59%) 0.0000 0.0007 0.6721 0.0462 -0.0408 -0.1295 -0.0040 -0.0278 0.0049 -0.0310 -0.2520 -0.6542 -0.0804 -0.1177 0.1188 275. (0.00069) RY ( 5) C 21 s( 0.00%)p 1.00( 1.09%)d90.54( 98.91%) 0.0000 0.0002 0.0021 0.0035 0.0000 0.0158 -0.0016 -0.0969 0.0004 0.0359 -0.2384 -0.0508 0.7805 -0.2459 -0.5100 276. (0.00031) RY ( 6) C 21 s( 28.51%)p 0.50( 14.18%)d 2.01( 57.31%) 0.0000 0.0186 0.5266 -0.0864 -0.0256 0.1818 -0.0076 0.1382 -0.0123 0.2980 0.0880 0.5551 0.1262 -0.3967 0.2898 277. (0.00028) RY ( 7) C 21 s( 0.01%)p 1.00( 97.30%)d 0.03( 2.69%) 0.0000 0.0002 0.0070 0.0048 0.0008 0.1331 -0.0081 -0.9250 0.0025 0.3155 -0.0870 0.0522 -0.0916 0.0591 0.0689 278. (0.00014) RY ( 8) C 21 s( 61.38%)p 0.06( 3.39%)d 0.57( 35.22%) 0.0000 0.0040 -0.3134 0.7181 -0.0111 0.1099 -0.0025 0.0655 -0.0028 0.1320 -0.1102 -0.1545 0.1916 -0.2313 0.4754 279. (0.00003) RY ( 9) C 21 s( 50.02%)p 0.07( 3.37%)d 0.93( 46.62%) 280. (0.00000) RY (10) C 21 s( 12.44%)p 0.05( 0.60%)d 6.99( 86.96%) 281. (0.00392) RY ( 1) C 22 s( 0.15%)p99.99( 92.51%)d49.78( 7.34%) 0.0000 0.0135 0.0273 0.0234 0.0097 0.1045 0.0103 0.3175 0.0270 0.9014 0.0449 0.1951 0.0861 -0.0913 0.1327 282. (0.00239) RY ( 2) C 22 s( 0.26%)p99.99( 99.00%)d 2.89( 0.74%) 0.0000 0.0125 0.0490 -0.0027 0.0291 -0.9795 -0.0016 -0.0962 -0.0179 0.1418 0.0264 0.0617 -0.0131 0.0194 -0.0487 283. (0.00056) RY ( 3) C 22 s( 0.00%)p 1.00( 97.04%)d 0.03( 2.96%) 0.0000 0.0000 0.0031 -0.0020 0.0001 0.1360 -0.0029 -0.9255 0.0012 0.3088 0.0139 0.0246 -0.1352 0.0493 0.0898 284. (0.00033) RY ( 4) C 22 s( 85.82%)p 0.00( 0.16%)d 0.16( 14.02%) 0.0000 0.0028 0.9151 -0.1440 0.0202 0.0118 0.0079 -0.0083 0.0122 -0.0274 -0.1613 -0.1955 0.0771 -0.1375 0.2261 285. (0.00029) RY ( 5) C 22 s( 0.25%)p 1.23( 0.31%)d99.99( 99.45%) 0.0000 0.0001 0.0490 -0.0086 0.0024 -0.0074 -0.0070 0.0512 0.0030 -0.0179 0.8785 -0.2772 -0.2928 -0.1603 0.1855 286. (0.00006) RY ( 6) C 22 s( 48.55%)p 0.03( 1.39%)d 1.03( 50.06%) 287. (0.00005) RY ( 7) C 22 s( 31.99%)p 0.04( 1.34%)d 2.08( 66.67%) 288. (0.00002) RY ( 8) C 22 s( 19.48%)p 0.23( 4.44%)d 3.90( 76.07%) 289. (0.00002) RY ( 9) C 22 s( 11.50%)p 0.34( 3.95%)d 7.35( 84.55%) 290. (0.00000) RY (10) C 22 s( 2.08%)p 0.03( 0.05%)d46.99( 97.86%) 291. (0.00448) RY ( 1) C 23 s( 0.04%)p99.99( 92.53%)d99.99( 7.43%) 0.0000 0.0108 0.0176 0.0027 -0.0251 -0.6447 0.0036 0.1487 0.0210 0.6975 -0.0826 -0.2558 -0.0286 0.0323 0.0111 292. (0.00247) RY ( 2) C 23 s( 0.60%)p99.99( 97.51%)d 3.12( 1.89%) 0.0000 -0.0176 0.0542 -0.0530 0.0152 -0.7195 0.0080 -0.3160 0.0170 -0.5975 -0.0245 0.0017 0.0385 -0.0742 0.1061 293. (0.00078) RY ( 3) C 23 s( 0.13%)p99.99( 26.38%)d99.99( 73.49%) 0.0000 0.0009 0.0352 -0.0050 0.0016 0.0774 -0.0146 -0.4783 0.0048 0.1697 -0.5235 0.2647 -0.4383 0.3296 0.3001 294. (0.00029) RY ( 4) C 23 s( 33.82%)p 1.21( 41.06%)d 0.74( 25.13%) 0.0000 0.0044 0.5771 -0.0714 -0.0154 0.1262 0.0080 -0.5793 -0.0040 0.2425 0.4000 -0.1221 0.0855 -0.2575 0.0520 295. (0.00028) RY ( 5) C 23 s( 55.16%)p 0.47( 26.13%)d 0.34( 18.70%) 0.0000 0.0046 0.7370 -0.0914 -0.0190 -0.0082 -0.0101 0.4978 0.0000 -0.1141 -0.3303 0.1515 0.0457 -0.0793 0.2160 296. (0.00007) RY ( 6) C 23 s( 27.84%)p 0.03( 0.82%)d 2.56( 71.34%) 297. (0.00004) RY ( 7) C 23 s( 47.35%)p 0.08( 3.94%)d 1.03( 48.71%) 298. (0.00002) RY ( 8) C 23 s( 0.25%)p28.57( 7.27%)d99.99( 92.48%) 299. (0.00002) RY ( 9) C 23 s( 33.70%)p 0.13( 4.53%)d 1.83( 61.77%) 300. (0.00000) RY (10) C 23 s( 1.19%)p 0.01( 0.02%)d82.80( 98.79%) 301. (0.00089) RY ( 1) H 24 s(100.00%) -0.0017 1.0000 302. (0.00069) RY ( 1) H 25 s(100.00%) -0.0014 1.0000 303. (0.00315) RY ( 1) O 26 s( 17.09%)p 4.45( 76.10%)d 0.40( 6.81%) 0.0000 0.0123 0.4123 -0.0268 -0.0011 0.5165 -0.0042 -0.1610 -0.0119 -0.6842 -0.1016 -0.2213 -0.0526 -0.0734 0.0257 304. (0.00198) RY ( 2) O 26 s( 0.00%)p 1.00( 97.62%)d 0.02( 2.38%) 0.0000 0.0000 0.0018 0.0005 0.0009 -0.1318 -0.0061 0.9267 0.0021 -0.3163 0.0622 -0.0017 -0.1162 0.0266 0.0756 305. (0.00073) RY ( 3) O 26 s( 22.59%)p 2.68( 60.50%)d 0.75( 16.91%) 0.0000 0.0047 0.4752 0.0081 0.0113 0.4253 0.0046 0.2628 0.0087 0.5956 -0.0739 -0.0360 0.1110 -0.2297 0.3119 306. (0.00021) RY ( 4) O 26 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 0.0000 0.0000 0.0014 0.0024 0.0010 -0.0085 -0.0081 0.0543 0.0027 -0.0184 0.6073 -0.3097 0.5004 -0.3908 -0.3589 307. (0.00018) RY ( 5) O 26 s( 50.91%)p 0.92( 46.86%)d 0.04( 2.23%) 0.0000 -0.0049 0.7129 0.0303 0.0128 -0.6677 0.0044 -0.1250 0.0076 -0.0831 0.0369 0.0837 0.0775 0.0136 0.0878 308. (0.00008) RY ( 6) O 26 s( 21.33%)p 0.35( 7.53%)d 3.33( 71.14%) 309. (0.00002) RY ( 7) O 26 s( 73.67%)p 0.02( 1.74%)d 0.33( 24.58%) 310. (0.00001) RY ( 8) O 26 s( 9.54%)p 0.67( 6.39%)d 8.81( 84.06%) 311. (0.00001) RY ( 9) O 26 s( 0.17%)p13.44( 2.22%)d99.99( 97.62%) 312. (0.00001) RY (10) O 26 s( 4.74%)p 0.25( 1.16%)d19.83( 94.09%) 313. (0.00191) RY ( 1) C 27 s( 19.86%)p 2.98( 59.14%)d 1.06( 21.00%) 0.0000 -0.0049 0.4452 0.0192 -0.0199 -0.6752 0.0120 -0.2009 0.0437 -0.3044 -0.1550 -0.2416 0.0295 -0.2457 0.2576 314. (0.00142) RY ( 2) C 27 s( 2.36%)p40.21( 94.90%)d 1.16( 2.74%) 0.0000 0.0196 0.1105 0.1049 0.0295 0.5497 0.0182 -0.1874 0.0408 -0.7802 -0.0548 -0.1532 -0.0307 -0.0003 -0.0046 315. (0.00098) RY ( 3) C 27 s( 0.00%)p 1.00( 13.15%)d 6.60( 86.85%) 0.0000 0.0000 0.0001 0.0000 0.0026 0.0491 -0.0182 -0.3396 0.0062 0.1157 -0.1799 0.1898 -0.6870 0.3330 0.4661 316. (0.00028) RY ( 4) C 27 s( 8.56%)p 1.56( 13.32%)d 9.12( 78.12%) 0.0000 0.0000 0.2811 -0.0813 0.0148 -0.2727 0.0088 -0.1137 0.0195 -0.2127 0.2503 0.3590 -0.1551 0.4511 -0.6018 317. (0.00017) RY ( 5) C 27 s( 0.00%)p 1.00( 85.48%)d 0.17( 14.52%) 0.0000 0.0000 0.0023 -0.0002 0.0016 -0.1241 -0.0107 0.8671 0.0037 -0.2957 0.0451 0.0391 -0.3011 0.1077 0.1985 318. (0.00002) RY ( 6) C 27 s( 7.35%)p 0.17( 1.22%)d12.44( 91.43%) 319. (0.00000) RY ( 7) C 27 s( 67.13%)p 0.07( 4.39%)d 0.42( 28.48%) 320. (0.00000) RY ( 8) C 27 s( 52.33%)p 0.36( 19.01%)d 0.55( 28.66%) 321. (0.00000) RY ( 9) C 27 s( 42.30%)p 0.20( 8.52%)d 1.16( 49.18%) 322. (0.00000) RY (10) C 27 s( 0.03%)p52.38( 1.50%)d99.99( 98.47%) 323. (0.00098) RY ( 1) H 28 s(100.00%) -0.0022 1.0000 324. (0.00026) RY ( 1) H 29 s(100.00%) -0.0006 1.0000 325. (0.00098) RY ( 1) H 30 s(100.00%) -0.0022 1.0000 326. (0.00091) RY ( 1) H 31 s(100.00%) -0.0022 1.0000 327. (0.00078) RY ( 1) H 32 s(100.00%) -0.0019 1.0000 328. (0.00274) RY ( 1) H 33 s(100.00%) -0.0062 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 =============================================================================== 34. LP ( 2)Br 3 -- -- 141.8 197.9 -- -- -- -- 35. LP ( 3)Br 3 -- -- 120.2 339.8 -- -- -- -- 36. LP ( 1) O 16 -- -- 6.2 166.5 -- -- -- -- 37. LP ( 2) O 16 -- -- 96.5 162.6 -- -- -- -- 38. LP ( 1) O 26 -- -- 42.2 166.3 -- -- -- -- 39. LP ( 2) O 26 -- -- 71.6 278.6 -- -- -- -- 40. BD ( 1) C 1- C 2 124.4 353.4 126.8 352.2 2.5 -- -- -- 41. BD ( 1) C 1- C 18 104.1 192.2 106.6 191.9 2.5 77.2 12.7 1.4 42. BD ( 2) C 1- C 18 104.1 192.2 71.6 275.4 88.1 70.8 278.5 88.8 44. BD ( 1) C 2-Br 3 109.0 83.4 110.6 81.4 2.4 70.0 261.7 1.9 45. BD ( 1) C 2- C 4 56.9 343.4 57.5 345.8 2.2 122.3 162.3 1.2 47. BD ( 1) C 4- C 5 118.0 341.4 -- -- -- 63.4 160.7 1.5 48. BD ( 1) C 4- O 16 6.0 166.3 5.6 143.7 2.3 173.5 6.0 2.2 49. BD ( 2) C 4- O 16 6.0 166.3 86.5 251.7 86.0 92.8 252.8 87.6 50. BD ( 1) C 5- C 6 55.8 333.6 54.6 333.5 1.2 -- -- -- 51. BD ( 1) C 5- C 10 172.1 29.0 174.0 40.2 2.3 9.5 205.7 1.7 52. BD ( 2) C 5- C 10 172.1 29.0 85.3 67.7 88.5 82.0 66.9 88.2 53. BD ( 1) C 6- C 7 115.3 340.2 113.7 340.0 1.6 63.2 160.4 1.5 54. BD ( 2) C 6- C 7 115.3 340.2 84.7 66.9 89.3 95.9 246.7 89.3 56. BD ( 1) C 7- C 8 172.5 30.0 171.5 20.7 1.6 6.8 221.5 1.6 58. BD ( 1) C 8- C 9 124.6 153.1 126.2 153.1 1.6 57.1 333.0 1.7 59. BD ( 2) C 8- C 9 124.6 153.1 84.1 68.4 89.0 82.9 66.9 89.1 61. BD ( 1) C 9- C 10 65.0 160.4 66.6 160.1 1.6 116.4 340.5 1.4 64. BD ( 1) C 18- C 19 46.4 168.8 45.6 167.9 1.0 -- -- -- 65. BD ( 1) C 18- C 23 153.7 230.9 154.8 233.7 1.6 -- -- -- 66. BD ( 1) C 19- C 20 101.2 192.1 100.0 191.7 1.2 77.7 12.5 1.2 67. BD ( 2) C 19- C 20 101.2 192.1 109.3 99.2 89.0 109.2 97.3 89.2 69. BD ( 1) C 20- C 21 154.4 233.3 -- -- -- 23.9 57.7 2.5 71. BD ( 1) C 21- C 22 135.0 348.5 138.0 346.1 3.4 46.5 169.7 1.7 72. BD ( 1) C 21- O 26 97.1 190.6 99.0 191.2 2.0 84.3 10.1 1.5 74. BD ( 2) C 22- C 23 78.3 12.0 71.1 278.6 89.4 71.7 277.1 89.2 77. BD ( 1) O 26- C 27 149.9 223.7 151.0 225.6 1.5 31.3 41.9 1.5 78. BD ( 1) C 27- H 28 102.1 294.1 100.8 295.0 1.5 -- -- -- 80. BD ( 1) C 27- H 30 137.4 75.0 136.0 74.1 1.5 -- -- -- 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 33. LP ( 1)Br 3 135. RY ( 3) C 2 0.51 1.73 0.026 34. LP ( 2)Br 3 87. BD*( 1) C 2- C 4 2.02 0.64 0.032 34. LP ( 2)Br 3 88. BD*( 1) C 2- H 17 1.40 0.75 0.029 34. LP ( 2)Br 3 91. BD*( 2) C 4- O 16 1.28 0.32 0.018 34. LP ( 2)Br 3 133. RY ( 1) C 2 1.06 1.12 0.031 35. LP ( 3)Br 3 82. BD*( 1) C 1- C 2 1.39 0.70 0.028 35. LP ( 3)Br 3 84. BD*( 2) C 1- C 18 4.05 0.29 0.030 35. LP ( 3)Br 3 86. BD*( 1) C 2-Br 3 0.78 0.31 0.014 35. LP ( 3)Br 3 105. BD*( 1) C 10- H 11 0.58 0.79 0.019 35. LP ( 3)Br 3 134. RY ( 2) C 2 0.92 1.13 0.029 36. LP ( 1) O 16 87. BD*( 1) C 2- C 4 1.20 0.88 0.029 36. LP ( 1) O 16 89. BD*( 1) C 4- C 5 1.67 1.02 0.037 36. LP ( 1) O 16 155. RY ( 1) C 4 11.12 1.37 0.110 37. LP ( 2) O 16 84. BD*( 2) C 1- C 18 0.62 0.25 0.011 37. LP ( 2) O 16 85. BD*( 1) C 1- H 33 0.79 0.71 0.021 37. LP ( 2) O 16 87. BD*( 1) C 2- C 4 26.01 0.59 0.110 37. LP ( 2) O 16 89. BD*( 1) C 4- C 5 17.81 0.73 0.102 37. LP ( 2) O 16 156. RY ( 2) C 4 1.11 1.58 0.037 37. LP ( 2) O 16 157. RY ( 3) C 4 1.74 1.71 0.049 37. LP ( 2) O 16 158. RY ( 4) C 4 1.83 2.00 0.054 38. LP ( 1) O 26 111. BD*( 1) C 20- C 21 1.53 0.99 0.035 38. LP ( 1) O 26 113. BD*( 1) C 21- C 22 8.28 0.98 0.081 38. LP ( 1) O 26 120. BD*( 1) C 27- H 28 0.86 0.94 0.025 38. LP ( 1) O 26 121. BD*( 1) C 27- H 29 1.78 0.97 0.037 38. LP ( 1) O 26 122. BD*( 1) C 27- H 30 0.86 0.94 0.025 38. LP ( 1) O 26 271. RY ( 1) C 21 2.45 1.46 0.053 38. LP ( 1) O 26 272. RY ( 2) C 21 0.60 1.78 0.029 38. LP ( 1) O 26 274. RY ( 4) C 21 0.86 2.39 0.041 38. LP ( 1) O 26 313. RY ( 1) C 27 1.17 1.60 0.039 39. LP ( 2) O 26 81. LV ( 1) C 21 127.10 0.19 0.138 39. LP ( 2) O 26 120. BD*( 1) C 27- H 28 4.29 0.78 0.052 39. LP ( 2) O 26 122. BD*( 1) C 27- H 30 4.30 0.78 0.052 39. LP ( 2) O 26 273. RY ( 3) C 21 2.96 2.29 0.074 39. LP ( 2) O 26 315. RY ( 3) C 27 1.15 2.16 0.044 40. BD ( 1) C 1- C 2 83. BD*( 1) C 1- C 18 1.33 1.18 0.035 40. BD ( 1) C 1- C 2 87. BD*( 1) C 2- C 4 0.78 0.96 0.024 40. BD ( 1) C 1- C 2 88. BD*( 1) C 2- H 17 0.67 1.07 0.024 40. BD ( 1) C 1- C 2 89. BD*( 1) C 4- C 5 1.40 1.10 0.035 40. BD ( 1) C 1- C 2 106. BD*( 1) C 18- C 19 2.30 1.10 0.045 40. BD ( 1) C 1- C 2 155. RY ( 1) C 4 1.38 1.45 0.040 40. BD ( 1) C 1- C 2 241. RY ( 1) C 18 1.60 1.85 0.049 40. BD ( 1) C 1- C 2 242. RY ( 2) C 18 1.18 1.88 0.042 41. BD ( 1) C 1- C 18 82. BD*( 1) C 1- C 2 1.15 1.06 0.031 41. BD ( 1) C 1- C 18 85. BD*( 1) C 1- H 33 0.88 1.11 0.028 41. BD ( 1) C 1- C 18 87. BD*( 1) C 2- C 4 0.62 0.99 0.022 41. BD ( 1) C 1- C 18 106. BD*( 1) C 18- C 19 2.05 1.13 0.043 41. BD ( 1) C 1- C 18 107. BD*( 1) C 18- C 23 2.51 1.14 0.048 41. BD ( 1) C 1- C 18 108. BD*( 1) C 19- C 20 1.02 1.25 0.032 41. BD ( 1) C 1- C 18 115. BD*( 1) C 22- C 23 1.00 1.24 0.031 41. BD ( 1) C 1- C 18 133. RY ( 1) C 2 1.25 1.48 0.038 41. BD ( 1) C 1- C 18 251. RY ( 1) C 19 1.33 1.91 0.045 41. BD ( 1) C 1- C 18 291. RY ( 1) C 23 0.84 1.90 0.036 42. BD ( 2) C 1- C 18 84. BD*( 2) C 1- C 18 5.93 0.29 0.037 42. BD ( 2) C 1- C 18 86. BD*( 1) C 2-Br 3 4.82 0.32 0.035 42. BD ( 2) C 1- C 18 87. BD*( 1) C 2- C 4 0.77 0.63 0.020 42. BD ( 2) C 1- C 18 109. BD*( 2) C 19- C 20 23.62 0.31 0.076 42. BD ( 2) C 1- C 18 116. BD*( 2) C 22- C 23 24.13 0.30 0.075 42. BD ( 2) C 1- C 18 243. RY ( 3) C 18 0.64 1.48 0.027 42. BD ( 2) C 1- C 18 253. RY ( 3) C 19 1.37 1.78 0.044 42. BD ( 2) C 1- C 18 293. RY ( 3) C 23 1.28 1.84 0.043 43. BD ( 1) C 1- H 33 83. BD*( 1) C 1- C 18 0.58 1.08 0.022 43. BD ( 1) C 1- H 33 88. BD*( 1) C 2- H 17 2.48 0.97 0.044 43. BD ( 1) C 1- H 33 106. BD*( 1) C 18- C 19 0.60 1.00 0.022 43. BD ( 1) C 1- H 33 107. BD*( 1) C 18- C 23 5.25 1.00 0.065 43. BD ( 1) C 1- H 33 133. RY ( 1) C 2 0.60 1.34 0.025 43. BD ( 1) C 1- H 33 241. RY ( 1) C 18 1.35 1.75 0.043 44. BD ( 1) C 2-Br 3 83. BD*( 1) C 1- C 18 0.51 1.06 0.021 44. BD ( 1) C 2-Br 3 84. BD*( 2) C 1- C 18 10.41 0.49 0.064 44. BD ( 1) C 2-Br 3 91. BD*( 2) C 4- O 16 5.63 0.52 0.048 44. BD ( 1) C 2-Br 3 125. RY ( 3) C 1 1.04 1.18 0.031 44. BD ( 1) C 2-Br 3 157. RY ( 3) C 4 0.51 1.96 0.028 45. BD ( 1) C 2- C 4 82. BD*( 1) C 1- C 2 0.58 0.98 0.021 45. BD ( 1) C 2- C 4 83. BD*( 1) C 1- C 18 2.20 1.13 0.045 45. BD ( 1) C 2- C 4 84. BD*( 2) C 1- C 18 1.18 0.57 0.023 45. BD ( 1) C 2- C 4 92. BD*( 1) C 5- C 6 1.67 1.16 0.039 45. BD ( 1) C 2- C 4 123. RY ( 1) C 1 1.32 1.67 0.042 45. BD ( 1) C 2- C 4 165. RY ( 1) C 5 1.03 1.84 0.039 45. BD ( 1) C 2- C 4 166. RY ( 2) C 5 1.02 1.91 0.039 45. BD ( 1) C 2- C 4 230. RY ( 1) O 16 0.72 1.82 0.032 46. BD ( 1) C 2- H 17 85. BD*( 1) C 1- H 33 2.24 0.99 0.042 46. BD ( 1) C 2- H 17 90. BD*( 1) C 4- O 16 1.66 1.13 0.039 46. BD ( 1) C 2- H 17 91. BD*( 2) C 4- O 16 1.47 0.56 0.026 47. BD ( 1) C 4- C 5 82. BD*( 1) C 1- C 2 0.91 0.98 0.027 47. BD ( 1) C 4- C 5 90. BD*( 1) C 4- O 16 0.54 1.17 0.023 47. BD ( 1) C 4- C 5 92. BD*( 1) C 5- C 6 1.24 1.16 0.034 47. BD ( 1) C 4- C 5 93. BD*( 1) C 5- C 10 1.50 1.16 0.037 47. BD ( 1) C 4- C 5 95. BD*( 1) C 6- C 7 1.64 1.20 0.040 47. BD ( 1) C 4- C 5 103. BD*( 1) C 9- C 10 1.43 1.19 0.037 47. BD ( 1) C 4- C 5 134. RY ( 2) C 2 0.57 1.41 0.025 47. BD ( 1) C 4- C 5 175. RY ( 1) C 6 1.64 1.84 0.049 47. BD ( 1) C 4- C 5 215. RY ( 1) C 10 0.98 1.87 0.038 47. BD ( 1) C 4- C 5 230. RY ( 1) O 16 0.79 1.82 0.034 48. BD ( 1) C 4- O 16 89. BD*( 1) C 4- C 5 1.06 1.38 0.034 48. BD ( 1) C 4- O 16 93. BD*( 1) C 5- C 10 0.87 1.49 0.032 48. BD ( 1) C 4- O 16 165. RY ( 1) C 5 0.51 2.17 0.030 49. BD ( 2) C 4- O 16 86. BD*( 1) C 2-Br 3 3.57 0.39 0.033 49. BD ( 2) C 4- O 16 88. BD*( 1) C 2- H 17 0.72 0.82 0.022 49. BD ( 2) C 4- O 16 94. BD*( 2) C 5- C 10 5.55 0.42 0.043 49. BD ( 2) C 4- O 16 169. RY ( 5) C 5 0.54 1.13 0.022 50. BD ( 1) C 5- C 6 87. BD*( 1) C 2- C 4 2.46 0.89 0.042 50. BD ( 1) C 5- C 6 89. BD*( 1) C 4- C 5 1.61 1.03 0.036 50. BD ( 1) C 5- C 6 93. BD*( 1) C 5- C 10 2.69 1.14 0.050 50. BD ( 1) C 5- C 6 95. BD*( 1) C 6- C 7 1.42 1.18 0.036 50. BD ( 1) C 5- C 6 97. BD*( 1) C 6- H 15 0.96 1.08 0.029 50. BD ( 1) C 5- C 6 99. BD*( 1) C 7- H 14 1.80 1.08 0.039 50. BD ( 1) C 5- C 6 105. BD*( 1) C 10- H 11 1.96 1.05 0.040 50. BD ( 1) C 5- C 6 155. RY ( 1) C 4 1.13 1.38 0.035 50. BD ( 1) C 5- C 6 185. RY ( 1) C 7 1.07 1.86 0.040 50. BD ( 1) C 5- C 6 186. RY ( 2) C 7 0.98 1.31 0.032 51. BD ( 1) C 5- C 10 89. BD*( 1) C 4- C 5 1.42 1.04 0.034 51. BD ( 1) C 5- C 10 90. BD*( 1) C 4- O 16 1.80 1.16 0.041 51. BD ( 1) C 5- C 10 92. BD*( 1) C 5- C 6 2.73 1.16 0.050 51. BD ( 1) C 5- C 10 97. BD*( 1) C 6- H 15 1.51 1.09 0.036 51. BD ( 1) C 5- C 10 103. BD*( 1) C 9- C 10 1.76 1.18 0.041 51. BD ( 1) C 5- C 10 104. BD*( 1) C 9- H 12 1.68 1.08 0.038 51. BD ( 1) C 5- C 10 105. BD*( 1) C 10- H 11 1.02 1.06 0.029 51. BD ( 1) C 5- C 10 175. RY ( 1) C 6 0.74 1.83 0.033 51. BD ( 1) C 5- C 10 205. RY ( 1) C 9 1.21 1.85 0.042 51. BD ( 1) C 5- C 10 206. RY ( 2) C 9 0.85 1.32 0.030 52. BD ( 2) C 5- C 10 91. BD*( 2) C 4- O 16 26.53 0.25 0.072 52. BD ( 2) C 5- C 10 96. BD*( 2) C 6- C 7 19.42 0.30 0.068 52. BD ( 2) C 5- C 10 101. BD*( 2) C 8- C 9 17.14 0.29 0.063 52. BD ( 2) C 5- C 10 177. RY ( 3) C 6 1.38 1.66 0.043 52. BD ( 2) C 5- C 10 207. RY ( 3) C 9 1.00 1.89 0.039 53. BD ( 1) C 6- C 7 89. BD*( 1) C 4- C 5 2.59 1.04 0.046 53. BD ( 1) C 6- C 7 92. BD*( 1) C 5- C 6 1.67 1.15 0.039 53. BD ( 1) C 6- C 7 97. BD*( 1) C 6- H 15 1.16 1.08 0.032 53. BD ( 1) C 6- C 7 98. BD*( 1) C 7- C 8 1.45 1.17 0.037 53. BD ( 1) C 6- C 7 99. BD*( 1) C 7- H 14 1.02 1.08 0.030 53. BD ( 1) C 6- C 7 102. BD*( 1) C 8- H 13 1.77 1.08 0.039 53. BD ( 1) C 6- C 7 166. RY ( 2) C 5 2.25 1.89 0.058 53. BD ( 1) C 6- C 7 195. RY ( 1) C 8 0.95 1.86 0.038 53. BD ( 1) C 6- C 7 196. RY ( 2) C 8 0.85 1.31 0.030 54. BD ( 2) C 6- C 7 94. BD*( 2) C 5- C 10 19.72 0.27 0.065 54. BD ( 2) C 6- C 7 101. BD*( 2) C 8- C 9 22.19 0.28 0.070 54. BD ( 2) C 6- C 7 198. RY ( 4) C 8 1.74 0.99 0.037 55. BD ( 1) C 6- H 15 93. BD*( 1) C 5- C 10 3.77 1.04 0.056 55. BD ( 1) C 6- H 15 95. BD*( 1) C 6- C 7 0.57 1.07 0.022 55. BD ( 1) C 6- H 15 98. BD*( 1) C 7- C 8 3.11 1.06 0.051 55. BD ( 1) C 6- H 15 166. RY ( 2) C 5 0.73 1.79 0.032 55. BD ( 1) C 6- H 15 185. RY ( 1) C 7 0.95 1.75 0.036 56. BD ( 1) C 7- C 8 95. BD*( 1) C 6- C 7 1.45 1.18 0.037 56. BD ( 1) C 7- C 8 97. BD*( 1) C 6- H 15 1.93 1.08 0.041 56. BD ( 1) C 7- C 8 99. BD*( 1) C 7- H 14 1.00 1.08 0.029 56. BD ( 1) C 7- C 8 100. BD*( 1) C 8- C 9 1.32 1.16 0.035 56. BD ( 1) C 7- C 8 102. BD*( 1) C 8- H 13 0.94 1.08 0.028 56. BD ( 1) C 7- C 8 104. BD*( 1) C 9- H 12 1.86 1.07 0.040 56. BD ( 1) C 7- C 8 175. RY ( 1) C 6 0.54 1.82 0.028 56. BD ( 1) C 7- C 8 176. RY ( 2) C 6 1.48 1.41 0.041 56. BD ( 1) C 7- C 8 205. RY ( 1) C 9 0.84 1.84 0.035 56. BD ( 1) C 7- C 8 206. RY ( 2) C 9 1.04 1.31 0.033 57. BD ( 1) C 7- H 14 92. BD*( 1) C 5- C 6 3.36 1.04 0.053 57. BD ( 1) C 7- H 14 95. BD*( 1) C 6- C 7 0.53 1.07 0.021 57. BD ( 1) C 7- H 14 100. BD*( 1) C 8- C 9 3.11 1.06 0.051 57. BD ( 1) C 7- H 14 175. RY ( 1) C 6 0.69 1.71 0.031 57. BD ( 1) C 7- H 14 195. RY ( 1) C 8 0.92 1.75 0.036 58. BD ( 1) C 8- C 9 98. BD*( 1) C 7- C 8 1.33 1.17 0.035 58. BD ( 1) C 8- C 9 99. BD*( 1) C 7- H 14 1.80 1.08 0.039 58. BD ( 1) C 8- C 9 102. BD*( 1) C 8- H 13 0.93 1.08 0.028 58. BD ( 1) C 8- C 9 103. BD*( 1) C 9- C 10 1.50 1.17 0.037 58. BD ( 1) C 8- C 9 104. BD*( 1) C 9- H 12 1.02 1.07 0.030 58. BD ( 1) C 8- C 9 105. BD*( 1) C 10- H 11 2.00 1.05 0.041 58. BD ( 1) C 8- C 9 185. RY ( 1) C 7 0.97 1.86 0.038 58. BD ( 1) C 8- C 9 186. RY ( 2) C 7 0.88 1.31 0.030 58. BD ( 1) C 8- C 9 215. RY ( 1) C 10 1.03 1.85 0.039 58. BD ( 1) C 8- C 9 216. RY ( 2) C 10 0.73 1.43 0.029 59. BD ( 2) C 8- C 9 94. BD*( 2) C 5- C 10 25.01 0.27 0.073 59. BD ( 2) C 8- C 9 96. BD*( 2) C 6- C 7 18.00 0.28 0.064 59. BD ( 2) C 8- C 9 188. RY ( 4) C 7 1.38 0.97 0.033 59. BD ( 2) C 8- C 9 207. RY ( 3) C 9 0.57 1.88 0.029 59. BD ( 2) C 8- C 9 218. RY ( 4) C 10 2.01 1.32 0.046 60. BD ( 1) C 8- H 13 95. BD*( 1) C 6- C 7 3.13 1.08 0.052 60. BD ( 1) C 8- H 13 103. BD*( 1) C 9- C 10 3.23 1.07 0.052 60. BD ( 1) C 8- H 13 185. RY ( 1) C 7 0.93 1.76 0.036 60. BD ( 1) C 8- H 13 205. RY ( 1) C 9 0.89 1.74 0.035 61. BD ( 1) C 9- C 10 89. BD*( 1) C 4- C 5 3.00 1.04 0.050 61. BD ( 1) C 9- C 10 93. BD*( 1) C 5- C 10 2.02 1.15 0.043 61. BD ( 1) C 9- C 10 100. BD*( 1) C 8- C 9 1.50 1.17 0.037 61. BD ( 1) C 9- C 10 102. BD*( 1) C 8- H 13 1.72 1.08 0.039 61. BD ( 1) C 9- C 10 104. BD*( 1) C 9- H 12 1.03 1.08 0.030 61. BD ( 1) C 9- C 10 105. BD*( 1) C 10- H 11 1.19 1.06 0.032 61. BD ( 1) C 9- C 10 165. RY ( 1) C 5 2.20 1.83 0.057 61. BD ( 1) C 9- C 10 195. RY ( 1) C 8 0.96 1.87 0.038 61. BD ( 1) C 9- C 10 196. RY ( 2) C 8 0.86 1.32 0.030 61. BD ( 1) C 9- C 10 225. RY ( 1) H 11 0.51 1.24 0.022 62. BD ( 1) C 9- H 12 93. BD*( 1) C 5- C 10 3.41 1.04 0.053 62. BD ( 1) C 9- H 12 98. BD*( 1) C 7- C 8 3.04 1.06 0.051 62. BD ( 1) C 9- H 12 103. BD*( 1) C 9- C 10 0.50 1.07 0.021 62. BD ( 1) C 9- H 12 195. RY ( 1) C 8 0.94 1.76 0.036 62. BD ( 1) C 9- H 12 215. RY ( 1) C 10 0.87 1.75 0.035 63. BD ( 1) C 10- H 11 92. BD*( 1) C 5- C 6 3.45 1.06 0.054 63. BD ( 1) C 10- H 11 100. BD*( 1) C 8- C 9 2.99 1.08 0.051 63. BD ( 1) C 10- H 11 103. BD*( 1) C 9- C 10 0.56 1.09 0.022 63. BD ( 1) C 10- H 11 165. RY ( 1) C 5 0.73 1.74 0.032 63. BD ( 1) C 10- H 11 166. RY ( 2) C 5 0.54 1.81 0.028 63. BD ( 1) C 10- H 11 205. RY ( 1) C 9 1.16 1.76 0.040 64. BD ( 1) C 18- C 19 82. BD*( 1) C 1- C 2 2.93 1.01 0.049 64. BD ( 1) C 18- C 19 83. BD*( 1) C 1- C 18 2.18 1.17 0.045 64. BD ( 1) C 18- C 19 107. BD*( 1) C 18- C 23 1.47 1.09 0.036 64. BD ( 1) C 18- C 19 108. BD*( 1) C 19- C 20 1.20 1.20 0.034 64. BD ( 1) C 18- C 19 110. BD*( 1) C 19- H 32 0.58 1.07 0.022 64. BD ( 1) C 18- C 19 112. BD*( 1) C 20- H 31 2.14 1.08 0.043 64. BD ( 1) C 18- C 19 118. BD*( 1) C 23- H 24 1.57 1.06 0.036 64. BD ( 1) C 18- C 19 123. RY ( 1) C 1 1.28 1.71 0.042 64. BD ( 1) C 18- C 19 124. RY ( 2) C 1 0.81 1.46 0.031 64. BD ( 1) C 18- C 19 262. RY ( 2) C 20 1.98 1.41 0.047 65. BD ( 1) C 18- C 23 83. BD*( 1) C 1- C 18 2.33 1.18 0.047 65. BD ( 1) C 18- C 23 85. BD*( 1) C 1- H 33 1.37 1.07 0.034 65. BD ( 1) C 18- C 23 106. BD*( 1) C 18- C 19 1.51 1.09 0.036 65. BD ( 1) C 18- C 23 110. BD*( 1) C 19- H 32 1.33 1.08 0.034 65. BD ( 1) C 18- C 23 115. BD*( 1) C 22- C 23 1.38 1.20 0.036 65. BD ( 1) C 18- C 23 117. BD*( 1) C 22- H 25 2.02 1.07 0.042 65. BD ( 1) C 18- C 23 118. BD*( 1) C 23- H 24 0.65 1.07 0.024 65. BD ( 1) C 18- C 23 123. RY ( 1) C 1 0.69 1.71 0.031 65. BD ( 1) C 18- C 23 124. RY ( 2) C 1 0.70 1.47 0.029 65. BD ( 1) C 18- C 23 251. RY ( 1) C 19 0.54 1.87 0.028 65. BD ( 1) C 18- C 23 281. RY ( 1) C 22 1.41 1.85 0.046 65. BD ( 1) C 18- C 23 282. RY ( 2) C 22 0.69 1.42 0.028 66. BD ( 1) C 19- C 20 83. BD*( 1) C 1- C 18 2.00 1.20 0.044 66. BD ( 1) C 19- C 20 106. BD*( 1) C 18- C 19 1.37 1.12 0.035 66. BD ( 1) C 19- C 20 110. BD*( 1) C 19- H 32 1.21 1.10 0.033 66. BD ( 1) C 19- C 20 111. BD*( 1) C 20- C 21 1.25 1.13 0.034 66. BD ( 1) C 19- C 20 112. BD*( 1) C 20- H 31 1.56 1.11 0.037 66. BD ( 1) C 19- C 20 114. BD*( 1) C 21- O 26 2.39 1.04 0.044 66. BD ( 1) C 19- C 20 242. RY ( 2) C 18 2.19 1.90 0.057 66. BD ( 1) C 19- C 20 271. RY ( 1) C 21 1.57 1.59 0.045 67. BD ( 2) C 19- C 20 81. LV ( 1) C 21 82.10 0.13 0.092 67. BD ( 2) C 19- C 20 84. BD*( 2) C 1- C 18 12.18 0.28 0.052 67. BD ( 2) C 19- C 20 109. BD*( 2) C 19- C 20 0.67 0.30 0.013 67. BD ( 2) C 19- C 20 243. RY ( 3) C 18 0.76 1.48 0.030 67. BD ( 2) C 19- C 20 263. RY ( 3) C 20 0.51 1.07 0.021 67. BD ( 2) C 19- C 20 275. RY ( 5) C 21 0.54 2.14 0.030 67. BD ( 2) C 19- C 20 277. RY ( 7) C 21 0.84 0.93 0.025 68. BD ( 1) C 19- H 32 107. BD*( 1) C 18- C 23 3.46 1.00 0.052 68. BD ( 1) C 19- H 32 108. BD*( 1) C 19- C 20 0.76 1.11 0.026 68. BD ( 1) C 19- H 32 111. BD*( 1) C 20- C 21 3.77 1.01 0.055 68. BD ( 1) C 19- H 32 242. RY ( 2) C 18 0.77 1.77 0.033 68. BD ( 1) C 19- H 32 261. RY ( 1) C 20 0.76 1.68 0.032 68. BD ( 1) C 19- H 32 262. RY ( 2) C 20 0.54 1.32 0.024 69. BD ( 1) C 20- C 21 108. BD*( 1) C 19- C 20 1.20 1.23 0.034 69. BD ( 1) C 20- C 21 110. BD*( 1) C 19- H 32 2.08 1.09 0.043 69. BD ( 1) C 20- C 21 112. BD*( 1) C 20- H 31 0.76 1.10 0.026 69. BD ( 1) C 20- C 21 113. BD*( 1) C 21- C 22 1.25 1.11 0.033 69. BD ( 1) C 20- C 21 117. BD*( 1) C 22- H 25 1.58 1.09 0.037 69. BD ( 1) C 20- C 21 119. BD*( 1) O 26- C 27 3.09 0.87 0.046 69. BD ( 1) C 20- C 21 251. RY ( 1) C 19 0.96 1.89 0.038 69. BD ( 1) C 20- C 21 252. RY ( 2) C 19 1.29 1.43 0.038 69. BD ( 1) C 20- C 21 282. RY ( 2) C 22 0.75 1.44 0.029 69. BD ( 1) C 20- C 21 303. RY ( 1) O 26 1.00 1.76 0.038 70. BD ( 1) C 20- H 31 106. BD*( 1) C 18- C 19 3.69 0.99 0.054 70. BD ( 1) C 20- H 31 108. BD*( 1) C 19- C 20 0.94 1.10 0.029 70. BD ( 1) C 20- H 31 113. BD*( 1) C 21- C 22 3.53 0.99 0.053 70. BD ( 1) C 20- H 31 114. BD*( 1) C 21- O 26 1.36 0.90 0.031 70. BD ( 1) C 20- H 31 251. RY ( 1) C 19 0.90 1.76 0.035 71. BD ( 1) C 21- C 22 111. BD*( 1) C 20- C 21 1.39 1.13 0.035 71. BD ( 1) C 21- C 22 112. BD*( 1) C 20- H 31 1.30 1.11 0.034 71. BD ( 1) C 21- C 22 115. BD*( 1) C 22- C 23 1.43 1.23 0.037 71. BD ( 1) C 21- C 22 117. BD*( 1) C 22- H 25 0.79 1.10 0.026 71. BD ( 1) C 21- C 22 118. BD*( 1) C 23- H 24 1.92 1.09 0.041 71. BD ( 1) C 21- C 22 261. RY ( 1) C 20 1.19 1.80 0.041 71. BD ( 1) C 21- C 22 291. RY ( 1) C 23 1.20 1.89 0.042 71. BD ( 1) C 21- C 22 292. RY ( 2) C 23 1.01 1.44 0.034 71. BD ( 1) C 21- C 22 303. RY ( 1) O 26 0.59 1.77 0.029 72. BD ( 1) C 21- O 26 108. BD*( 1) C 19- C 20 0.93 1.48 0.033 72. BD ( 1) C 21- O 26 115. BD*( 1) C 22- C 23 0.70 1.47 0.029 72. BD ( 1) C 21- O 26 261. RY ( 1) C 20 0.75 2.04 0.035 72. BD ( 1) C 21- O 26 314. RY ( 2) C 27 0.96 1.58 0.035 73. BD ( 1) C 22- C 23 83. BD*( 1) C 1- C 18 2.19 1.21 0.046 73. BD ( 1) C 22- C 23 107. BD*( 1) C 18- C 23 1.56 1.13 0.037 73. BD ( 1) C 22- C 23 113. BD*( 1) C 21- C 22 1.59 1.12 0.038 73. BD ( 1) C 22- C 23 114. BD*( 1) C 21- O 26 3.21 1.04 0.052 73. BD ( 1) C 22- C 23 117. BD*( 1) C 22- H 25 1.53 1.10 0.037 73. BD ( 1) C 22- C 23 118. BD*( 1) C 23- H 24 1.20 1.10 0.032 73. BD ( 1) C 22- C 23 241. RY ( 1) C 18 2.13 1.87 0.056 73. BD ( 1) C 22- C 23 272. RY ( 2) C 21 1.52 1.92 0.048 74. BD ( 2) C 22- C 23 81. LV ( 1) C 21 78.51 0.14 0.093 74. BD ( 2) C 22- C 23 84. BD*( 2) C 1- C 18 12.65 0.29 0.054 74. BD ( 2) C 22- C 23 116. BD*( 2) C 22- C 23 0.69 0.30 0.013 74. BD ( 2) C 22- C 23 243. RY ( 3) C 18 0.56 1.49 0.026 74. BD ( 2) C 22- C 23 275. RY ( 5) C 21 0.62 2.15 0.033 75. BD ( 1) C 22- H 25 107. BD*( 1) C 18- C 23 3.67 1.01 0.054 75. BD ( 1) C 22- H 25 111. BD*( 1) C 20- C 21 3.16 1.01 0.051 75. BD ( 1) C 22- H 25 114. BD*( 1) C 21- O 26 0.79 0.92 0.024 75. BD ( 1) C 22- H 25 115. BD*( 1) C 22- C 23 0.90 1.11 0.028 75. BD ( 1) C 22- H 25 291. RY ( 1) C 23 1.13 1.77 0.040 76. BD ( 1) C 23- H 24 106. BD*( 1) C 18- C 19 3.39 1.01 0.052 76. BD ( 1) C 23- H 24 113. BD*( 1) C 21- C 22 3.85 1.01 0.056 76. BD ( 1) C 23- H 24 115. BD*( 1) C 22- C 23 0.69 1.11 0.025 76. BD ( 1) C 23- H 24 241. RY ( 1) C 18 0.67 1.75 0.030 76. BD ( 1) C 23- H 24 281. RY ( 1) C 22 1.12 1.76 0.040 77. BD ( 1) O 26- C 27 111. BD*( 1) C 20- C 21 2.99 1.24 0.054 77. BD ( 1) O 26- C 27 271. RY ( 1) C 21 0.95 1.70 0.036 77. BD ( 1) O 26- C 27 272. RY ( 2) C 21 1.40 2.03 0.048 78. BD ( 1) C 27- H 28 304. RY ( 2) O 26 0.59 1.54 0.027 79. BD ( 1) C 27- H 29 114. BD*( 1) C 21- O 26 2.74 0.90 0.044 79. BD ( 1) C 27- H 29 303. RY ( 1) O 26 0.64 1.63 0.029 80. BD ( 1) C 27- H 30 304. RY ( 2) O 26 0.59 1.54 0.027 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C16H14O2Br) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.40370 2. CR ( 1) C 2 1.99999 -10.39952 3. CR ( 1)Br 3 2.00000 -475.30391 4. CR ( 2)Br 3 2.00000 -50.46586 5. CR ( 3)Br 3 1.99986 -27.97563 6. CR ( 4)Br 3 2.00000 -22.63875 7. CR ( 5)Br 3 1.99999 -40.54960 8. CR ( 6)Br 3 2.00000 -22.64934 9. CR ( 7)Br 3 1.99997 -40.55409 10. CR ( 8)Br 3 2.00000 -22.63995 11. CR ( 9)Br 3 1.99999 -40.55011 12. CR (10)Br 3 2.00000 -2.78547 13. CR (11)Br 3 2.00000 -2.77706 14. CR (12)Br 3 1.99999 -2.78656 15. CR (13)Br 3 1.99999 -2.78553 16. CR (14)Br 3 2.00000 -2.78058 17. CR ( 1) C 4 2.00000 -10.40837 18. CR ( 1) C 5 2.00000 -10.30963 19. CR ( 1) C 6 2.00000 -10.29748 20. CR ( 1) C 7 2.00000 -10.29112 21. CR ( 1) C 8 2.00000 -10.29790 22. CR ( 1) C 9 2.00000 -10.29444 23. CR ( 1) C 10 2.00000 -10.30663 24. CR ( 1) O 16 2.00000 -19.26527 25. CR ( 1) C 18 2.00000 -10.37598 26. CR ( 1) C 19 2.00000 -10.37262 27. CR ( 1) C 20 2.00000 -10.35483 28. CR ( 1) C 21 2.00000 -10.44764 29. CR ( 1) C 22 2.00000 -10.36476 30. CR ( 1) C 23 2.00000 -10.38094 31. CR ( 1) O 26 2.00000 -19.36381 32. CR ( 1) C 27 1.99999 -10.38501 33. LP ( 1)Br 3 1.99683 -0.81904 135(v) 34. LP ( 2)Br 3 1.97677 -0.42855 87(v),88(v),91(r),133(v) 35. LP ( 3)Br 3 1.91615 -0.42170 84(r),82(v),134(v),86(g) 105(r) 36. LP ( 1) O 16 1.97667 -0.66794 155(v),89(v),87(v) 37. LP ( 2) O 16 1.87202 -0.38158 87(v),89(v),158(v),157(v) 156(v),85(r),84(r) 38. LP ( 1) O 26 1.96300 -0.63408 113(v),271(v),121(v),111(v) 313(v),120(v),274(v),122(v) 272(v) 39. LP ( 2) O 26 1.71561 -0.47748 81(v),122(v),120(v),273(v) 315(v) 40. BD ( 1) C 1- C 2 1.98320 -0.75052 106(v),241(v),89(v),155(v) 83(g),242(v),87(g),88(g) 41. BD ( 1) C 1- C 18 1.98176 -0.78592 107(g),106(g),251(v),133(v) 82(g),108(v),115(v),85(g) 291(v),87(v) 42. BD ( 2) C 1- C 18 1.60631 -0.42235 116(v),109(v),84(g),86(v) 253(v),293(v),87(v),243(g) 43. BD ( 1) C 1- H 33 1.97814 -0.65194 107(v),88(v),241(v),106(v) 133(v),83(g) 44. BD ( 1) C 2-Br 3 1.91623 -0.62689 84(v),91(v),125(v),83(v) 157(v) 45. BD ( 1) C 2- C 4 1.97827 -0.70170 83(v),92(v),123(v),84(v) 165(v),166(v),230(v),82(g) 46. BD ( 1) C 2- H 17 1.98044 -0.66559 85(v),90(v),91(v) 47. BD ( 1) C 4- C 5 1.98141 -0.70240 95(v),175(v),93(g),103(v) 92(g),215(v),82(v),230(v) 134(v),90(g) 48. BD ( 1) C 4- O 16 1.99517 -1.02726 89(g),93(v),165(v) 49. BD ( 2) C 4- O 16 1.96594 -0.49590 94(v),86(v),88(v),169(v) 50. BD ( 1) C 5- C 6 1.97286 -0.68360 93(g),87(v),105(v),99(v) 89(g),95(g),155(v),185(v) 186(v),97(g) 51. BD ( 1) C 5- C 10 1.97646 -0.69373 92(g),90(v),103(g),104(v) 97(v),89(g),205(v),105(g) 206(v),175(v) 52. BD ( 2) C 5- C 10 1.63703 -0.35321 91(v),96(v),101(v),177(v) 207(v) 53. BD ( 1) C 6- C 7 1.98102 -0.68617 89(v),166(v),102(v),92(g) 98(g),97(g),99(g),195(v) 196(v) 54. BD ( 2) C 6- C 7 1.63783 -0.34226 101(v),94(v),198(v) 55. BD ( 1) C 6- H 15 1.98154 -0.57846 93(v),98(v),185(v),166(v) 95(g) 56. BD ( 1) C 7- C 8 1.98243 -0.68293 97(v),104(v),176(v),95(g) 100(g),206(v),99(g),102(g) 205(v),175(v) 57. BD ( 1) C 7- H 14 1.98255 -0.57674 92(v),100(v),195(v),175(v) 95(g) 58. BD ( 1) C 8- C 9 1.98210 -0.68475 105(v),99(v),103(g),98(g) 215(v),104(g),185(v),102(g) 186(v),216(v) 59. BD ( 2) C 8- C 9 1.61211 -0.34138 94(v),96(v),218(v),188(v) 207(g) 60. BD ( 1) C 8- H 13 1.98322 -0.58039 103(v),95(v),185(v),205(v) 61. BD ( 1) C 9- C 10 1.98058 -0.69066 89(v),165(v),93(g),102(v) 100(g),105(g),104(g),195(v) 196(v),225(v) 62. BD ( 1) C 9- H 12 1.98286 -0.58167 93(v),98(v),195(v),215(v) 103(g) 63. BD ( 1) C 10- H 11 1.98201 -0.59944 92(v),100(v),205(v),165(v) 103(g),166(v) 64. BD ( 1) C 18- C 19 1.97460 -0.73730 82(v),83(g),112(v),262(v) 118(v),107(g),123(v),108(g) 124(v),110(g) 65. BD ( 1) C 18- C 23 1.97626 -0.74589 83(g),117(v),106(g),281(v) 115(g),85(v),110(v),124(v) 123(v),282(v),118(g),251(v) 66. BD ( 1) C 19- C 20 1.98080 -0.76873 114(v),242(v),83(v),271(v) 112(g),106(g),111(g),110(g) 67. BD ( 2) C 19- C 20 1.72894 -0.41755 81(v),84(v),277(v),243(v) 109(g),275(v),263(g) 68. BD ( 1) C 19- H 32 1.98081 -0.64644 111(v),107(v),242(v),108(g) 261(v),262(v) 69. BD ( 1) C 20- C 21 1.97609 -0.76269 119(v),110(v),117(v),252(v) 113(g),108(g),303(v),251(v) 112(g),282(v) 70. BD ( 1) C 20- H 31 1.97841 -0.63772 106(v),113(v),114(v),108(g) 251(v) 71. BD ( 1) C 21- C 22 1.98301 -0.77329 118(v),115(g),111(g),112(v) 291(v),261(v),292(v),117(g) 303(v) 72. BD ( 1) C 21- O 26 1.99392 -1.01307 314(v),108(v),261(v),115(v) 73. BD ( 1) C 22- C 23 1.97978 -0.77444 114(v),83(v),241(v),113(g) 107(g),117(g),272(v),118(g) 74. BD ( 2) C 22- C 23 1.74097 -0.42598 81(v),84(v),116(g),275(v) 243(v) 75. BD ( 1) C 22- H 25 1.97864 -0.65427 107(v),111(v),291(v),115(g) 114(v) 76. BD ( 1) C 23- H 24 1.98071 -0.65741 113(v),106(v),281(v),115(g) 241(v) 77. BD ( 1) O 26- C 27 1.99090 -0.87720 111(v),272(v),271(v) 78. BD ( 1) C 27- H 28 1.99312 -0.64583 304(v) 79. BD ( 1) C 27- H 29 1.99125 -0.63643 114(v),303(v) 80. BD ( 1) C 27- H 30 1.99310 -0.64578 304(v) ------ non-Lewis ---------------------------------- 81. LV ( 1) C 21 0.82476 -0.28816 82. BD*( 1) C 1- C 2 0.01546 0.27468 83. BD*( 1) C 1- C 18 0.01833 0.43303 84. BD*( 2) C 1- C 18 0.15323 -0.13494 85. BD*( 1) C 1- H 33 0.01797 0.32450 86. BD*( 1) C 2-Br 3 0.04128 -0.10719 87. BD*( 1) C 2- C 4 0.08682 0.20757 88. BD*( 1) C 2- H 17 0.01954 0.31974 89. BD*( 1) C 4- C 5 0.05652 0.35118 90. BD*( 1) C 4- O 16 0.00797 0.46938 91. BD*( 2) C 4- O 16 0.17360 -0.10676 92. BD*( 1) C 5- C 6 0.02054 0.46176 93. BD*( 1) C 5- C 10 0.02234 0.46099 94. BD*( 2) C 5- C 10 0.40710 -0.07596 95. BD*( 1) C 6- C 7 0.01274 0.49596 96. BD*( 2) C 6- C 7 0.26522 -0.05698 97. BD*( 1) C 6- H 15 0.01345 0.39640 98. BD*( 1) C 7- C 8 0.01441 0.48031 99. BD*( 1) C 7- H 14 0.01177 0.39598 100. BD*( 1) C 8- C 9 0.01411 0.47969 101. BD*( 2) C 8- C 9 0.30246 -0.06140 102. BD*( 1) C 8- H 13 0.01125 0.39347 103. BD*( 1) C 9- C 10 0.01380 0.48655 104. BD*( 1) C 9- H 12 0.01154 0.38931 105. BD*( 1) C 10- H 11 0.01405 0.36602 106. BD*( 1) C 18- C 19 0.02258 0.34899 107. BD*( 1) C 18- C 23 0.02651 0.35248 108. BD*( 1) C 19- C 20 0.00937 0.46489 109. BD*( 2) C 19- C 20 0.15725 -0.11558 110. BD*( 1) C 19- H 32 0.01092 0.33099 111. BD*( 1) C 20- C 21 0.02349 0.35908 112. BD*( 1) C 20- H 31 0.01135 0.34081 113. BD*( 1) C 21- C 22 0.03088 0.34947 114. BD*( 1) C 21- O 26 0.02375 0.26660 115. BD*( 1) C 22- C 23 0.01003 0.45350 116. BD*( 2) C 22- C 23 0.17132 -0.12694 117. BD*( 1) C 22- H 25 0.01206 0.32500 118. BD*( 1) C 23- H 24 0.01176 0.32132 119. BD*( 1) O 26- C 27 0.00966 0.10617 120. BD*( 1) C 27- H 28 0.01155 0.30702 121. BD*( 1) C 27- H 29 0.00533 0.34073 122. BD*( 1) C 27- H 30 0.01154 0.30717 123. RY ( 1) C 1 0.00598 0.96808 124. RY ( 2) C 1 0.00419 0.72733 125. RY ( 3) C 1 0.00317 0.54837 126. RY ( 4) C 1 0.00074 1.53566 127. RY ( 5) C 1 0.00049 1.27645 128. RY ( 6) C 1 0.00020 1.96743 129. RY ( 7) C 1 0.00006 3.06856 130. RY ( 8) C 1 0.00004 1.77145 131. RY ( 9) C 1 0.00002 2.83440 132. RY (10) C 1 0.00001 2.14645 133. RY ( 1) C 2 0.00543 0.69001 134. RY ( 2) C 2 0.00485 0.71230 135. RY ( 3) C 2 0.00157 0.90935 136. RY ( 4) C 2 0.00072 1.39257 137. RY ( 5) C 2 0.00054 1.64022 138. RY ( 6) C 2 0.00035 1.63577 139. RY ( 7) C 2 0.00024 2.09511 140. RY ( 8) C 2 0.00010 1.98517 141. RY ( 9) C 2 0.00005 1.91703 142. RY (10) C 2 0.00001 4.01803 143. RY ( 1)Br 3 0.00140 0.46931 144. RY ( 2)Br 3 0.00121 0.47889 145. RY ( 3)Br 3 0.00054 0.46693 146. RY ( 4)Br 3 0.00021 0.44343 147. RY ( 5)Br 3 0.00014 0.56680 148. RY ( 6)Br 3 0.00007 0.53035 149. RY ( 7)Br 3 0.00006 0.92284 150. RY ( 8)Br 3 0.00004 1.25574 151. RY ( 9)Br 3 0.00003 4.54018 152. RY (10)Br 3 0.00001 0.88453 153. RY (11)Br 3 0.00000 44.08452 154. RY (12)Br 3 0.00000 33.51481 155. RY ( 1) C 4 0.01776 0.69817 156. RY ( 2) C 4 0.00638 1.19450 157. RY ( 3) C 4 0.00295 1.33203 158. RY ( 4) C 4 0.00215 1.61356 159. RY ( 5) C 4 0.00145 1.60893 160. RY ( 6) C 4 0.00086 1.57624 161. RY ( 7) C 4 0.00026 2.85648 162. RY ( 8) C 4 0.00016 1.79784 163. RY ( 9) C 4 0.00006 2.82270 164. RY (10) C 4 0.00001 2.08627 165. RY ( 1) C 5 0.00500 1.14302 166. RY ( 2) C 5 0.00476 1.20686 167. RY ( 3) C 5 0.00081 1.16403 168. RY ( 4) C 5 0.00076 1.81383 169. RY ( 5) C 5 0.00074 0.63736 170. RY ( 6) C 5 0.00022 1.78187 171. RY ( 7) C 5 0.00012 2.16790 172. RY ( 8) C 5 0.00008 3.96522 173. RY ( 9) C 5 0.00003 2.32077 174. RY (10) C 5 0.00000 2.24907 175. RY ( 1) C 6 0.00525 1.13615 176. RY ( 2) C 6 0.00290 0.72808 177. RY ( 3) C 6 0.00079 1.31085 178. RY ( 4) C 6 0.00031 1.13391 179. RY ( 5) C 6 0.00021 1.02418 180. RY ( 6) C 6 0.00010 2.22261 181. RY ( 7) C 6 0.00004 3.37570 182. RY ( 8) C 6 0.00003 2.79617 183. RY ( 9) C 6 0.00000 1.75006 184. RY (10) C 6 0.00000 2.15045 185. RY ( 1) C 7 0.00475 1.17571 186. RY ( 2) C 7 0.00236 0.62786 187. RY ( 3) C 7 0.00051 1.84791 188. RY ( 4) C 7 0.00032 0.63316 189. RY ( 5) C 7 0.00015 1.07908 190. RY ( 6) C 7 0.00012 2.13274 191. RY ( 7) C 7 0.00005 4.09446 192. RY ( 8) C 7 0.00000 2.03856 193. RY ( 9) C 7 0.00000 1.84455 194. RY (10) C 7 0.00000 2.01364 195. RY ( 1) C 8 0.00470 1.17784 196. RY ( 2) C 8 0.00217 0.62543 197. RY ( 3) C 8 0.00063 1.82543 198. RY ( 4) C 8 0.00031 0.64466 199. RY ( 5) C 8 0.00013 2.08123 200. RY ( 6) C 8 0.00011 1.09813 201. RY ( 7) C 8 0.00004 4.07663 202. RY ( 8) C 8 0.00000 2.03135 203. RY ( 9) C 8 0.00000 2.25161 204. RY (10) C 8 0.00000 1.60891 205. RY ( 1) C 9 0.00499 1.15900 206. RY ( 2) C 9 0.00249 0.62754 207. RY ( 3) C 9 0.00056 1.54013 208. RY ( 4) C 9 0.00039 0.90504 209. RY ( 5) C 9 0.00021 1.11982 210. RY ( 6) C 9 0.00010 2.08968 211. RY ( 7) C 9 0.00004 4.06190 212. RY ( 8) C 9 0.00000 2.10188 213. RY ( 9) C 9 0.00000 1.86090 214. RY (10) C 9 0.00000 1.97891 215. RY ( 1) C 10 0.00415 1.16897 216. RY ( 2) C 10 0.00217 0.74217 217. RY ( 3) C 10 0.00081 1.43315 218. RY ( 4) C 10 0.00053 0.97853 219. RY ( 5) C 10 0.00015 0.92613 220. RY ( 6) C 10 0.00010 2.30405 221. RY ( 7) C 10 0.00005 2.98348 222. RY ( 8) C 10 0.00002 2.85106 223. RY ( 9) C 10 0.00002 1.99880 224. RY (10) C 10 0.00000 2.23197 225. RY ( 1) H 11 0.00148 0.54968 226. RY ( 1) H 12 0.00071 0.48280 227. RY ( 1) H 13 0.00069 0.48696 228. RY ( 1) H 14 0.00070 0.48903 229. RY ( 1) H 15 0.00144 0.51055 230. RY ( 1) O 16 0.00232 1.12051 231. RY ( 2) O 16 0.00061 0.93781 232. RY ( 3) O 16 0.00020 1.98101 233. RY ( 4) O 16 0.00010 0.97837 234. RY ( 5) O 16 0.00005 2.73864 235. RY ( 6) O 16 0.00003 2.38377 236. RY ( 7) O 16 0.00001 1.93481 237. RY ( 8) O 16 0.00001 1.72971 238. RY ( 9) O 16 0.00000 2.86677 239. RY (10) O 16 0.00000 1.91901 240. RY ( 1) H 17 0.00149 0.55189 241. RY ( 1) C 18 0.00558 1.09633 242. RY ( 2) C 18 0.00452 1.12850 243. RY ( 3) C 18 0.00056 1.06099 244. RY ( 4) C 18 0.00054 1.71700 245. RY ( 5) C 18 0.00033 1.34236 246. RY ( 6) C 18 0.00021 1.66202 247. RY ( 7) C 18 0.00015 1.86426 248. RY ( 8) C 18 0.00008 2.96227 249. RY ( 9) C 18 0.00001 2.74096 250. RY (10) C 18 0.00000 2.18079 251. RY ( 1) C 19 0.00474 1.12389 252. RY ( 2) C 19 0.00235 0.66233 253. RY ( 3) C 19 0.00088 1.36186 254. RY ( 4) C 19 0.00020 1.08272 255. RY ( 5) C 19 0.00017 0.97773 256. RY ( 6) C 19 0.00008 2.23116 257. RY ( 7) C 19 0.00003 3.51631 258. RY ( 8) C 19 0.00001 1.66301 259. RY ( 9) C 19 0.00001 2.24829 260. RY (10) C 19 0.00000 2.13095 261. RY ( 1) C 20 0.00494 1.02883 262. RY ( 2) C 20 0.00317 0.67040 263. RY ( 3) C 20 0.00061 0.65301 264. RY ( 4) C 20 0.00036 1.07707 265. RY ( 5) C 20 0.00023 1.59952 266. RY ( 6) C 20 0.00009 2.06337 267. RY ( 7) C 20 0.00005 3.96996 268. RY ( 8) C 20 0.00003 1.63047 269. RY ( 9) C 20 0.00001 2.07131 270. RY (10) C 20 0.00000 2.19711 271. RY ( 1) C 21 0.00666 0.82114 272. RY ( 2) C 21 0.00360 1.15049 273. RY ( 3) C 21 0.00220 1.81750 274. RY ( 4) C 21 0.00181 1.75169 275. RY ( 5) C 21 0.00069 1.72189 276. RY ( 6) C 21 0.00031 1.63115 277. RY ( 7) C 21 0.00028 0.51460 278. RY ( 8) C 21 0.00014 2.50306 279. RY ( 9) C 21 0.00003 3.09702 280. RY (10) C 21 0.00000 2.23599 281. RY ( 1) C 22 0.00392 1.10366 282. RY ( 2) C 22 0.00239 0.67268 283. RY ( 3) C 22 0.00056 0.48476 284. RY ( 4) C 22 0.00033 1.10065 285. RY ( 5) C 22 0.00029 1.75765 286. RY ( 6) C 22 0.00006 2.88791 287. RY ( 7) C 22 0.00005 2.56852 288. RY ( 8) C 22 0.00002 2.23460 289. RY ( 9) C 22 0.00002 1.99146 290. RY (10) C 22 0.00000 2.17573 291. RY ( 1) C 23 0.00448 1.11697 292. RY ( 2) C 23 0.00247 0.66821 293. RY ( 3) C 23 0.00078 1.42171 294. RY ( 4) C 23 0.00029 0.93136 295. RY ( 5) C 23 0.00028 0.97419 296. RY ( 6) C 23 0.00007 2.39627 297. RY ( 7) C 23 0.00004 2.93563 298. RY ( 8) C 23 0.00002 1.59257 299. RY ( 9) C 23 0.00002 2.77973 300. RY (10) C 23 0.00000 2.16543 301. RY ( 1) H 24 0.00089 0.48365 302. RY ( 1) H 25 0.00069 0.48674 303. RY ( 1) O 26 0.00315 0.99618 304. RY ( 2) O 26 0.00198 0.89357 305. RY ( 3) O 26 0.00073 1.77633 306. RY ( 4) O 26 0.00021 1.79063 307. RY ( 5) O 26 0.00018 1.95716 308. RY ( 6) O 26 0.00008 2.27737 309. RY ( 7) O 26 0.00002 3.25949 310. RY ( 8) O 26 0.00001 2.22538 311. RY ( 9) O 26 0.00001 1.70534 312. RY (10) O 26 0.00001 1.90645 313. RY ( 1) C 27 0.00191 0.96128 314. RY ( 2) C 27 0.00142 0.56491 315. RY ( 3) C 27 0.00098 1.68239 316. RY ( 4) C 27 0.00028 1.65802 317. RY ( 5) C 27 0.00017 0.62810 318. RY ( 6) C 27 0.00002 1.98738 319. RY ( 7) C 27 0.00000 3.11651 320. RY ( 8) C 27 0.00000 1.16172 321. RY ( 9) C 27 0.00000 2.45890 322. RY (10) C 27 0.00000 1.77966 323. RY ( 1) H 28 0.00098 0.51633 324. RY ( 1) H 29 0.00026 0.47693 325. RY ( 1) H 30 0.00098 0.51657 326. RY ( 1) H 31 0.00091 0.44583 327. RY ( 1) H 32 0.00078 0.44707 328. RY ( 1) H 33 0.00274 0.50786 ------------------------------- Total Lewis 156.67956 ( 97.9247%) Valence non-Lewis 3.10960 ( 1.9435%) Rydberg non-Lewis 0.21084 ( 0.1318%) ------------------------------- Total unit 1 160.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 3 3 16 2 26 2 END BOND S 1 2 D 1 18 S 1 33 S 2 3 S 2 4 S 2 17 S 4 5 D 4 16 S 5 6 D 5 10 D 6 7 S 6 15 S 7 8 S 7 14 D 8 9 S 8 13 S 9 10 S 9 12 S 10 11 S 18 19 S 18 23 D 19 20 S 19 32 S 20 21 S 20 31 S 21 22 S 21 26 D 22 23 S 22 25 S 23 24 S 26 27 S 27 28 S 27 29 S 27 30 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) 36 initial TOPO matrices: NLS = 1; NBI = 35; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 18/43 0.07518286 18 61 -8 259 0 2.145 1.258 2 104/359 0.07381038 99 1476 0 1183 0 0.120 0.034 3 145/2307 0.07233915 198 4501 -59 657 0 0.240 0.049 QPNRT(145/2307): D(0)=0.09676769; D(w)=0.07233915; dbmax=0.240; dbrms=0.049 Timing(sec): search=318.69; Gram matrix=468.55; minimize=14.22; other=9.94 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 3. Br 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 2 0 5. C 0 0 0 1 0 1 0 0 0 2 0 0 0 0 0 0 0 6. C 0 0 0 0 1 0 2 0 0 0 0 0 0 0 1 0 0 7. C 0 0 0 0 0 2 0 1 0 0 0 0 0 1 0 0 0 8. C 0 0 0 0 0 0 1 0 2 0 0 0 1 0 0 0 0 9. C 0 0 0 0 0 0 0 2 0 1 0 1 0 0 0 0 0 10. C 0 0 0 0 2 0 0 0 1 0 1 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 14. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 15. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 16. O 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 2 0 17. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. C 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 22. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23. C 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. O 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33. 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 28 29 30 31 32 33 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. Br 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. O 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. C 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 19. C 1 0 2 0 0 0 0 0 0 0 0 0 0 0 1 0 20. C 0 2 0 1 0 0 0 0 0 0 0 0 0 1 0 0 21. C 0 0 1 0 2 0 0 0 1 0 0 0 0 0 0 0 22. C 0 0 0 2 0 1 0 1 0 0 0 0 0 0 0 0 23. C 2 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 24. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 25. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 26. O 0 0 0 1 0 0 0 0 2 1 0 0 0 0 0 0 27. C 0 0 0 0 0 0 0 0 1 0 1 1 1 0 0 0 28. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 29. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 30. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 31. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 32. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 5.95 2 5.91 C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10 3 5.83 C 18- C 19, ( C 18- C 23), ( C 19- C 20), C 20- C 21, ( C 21- C 22), C 22- C 23 4 5.79 C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, C 18- C 19, ( C 18- C 23), ( C 19- C 20), C 20- C 21, ( C 21- C 22), C 22- C 23 5 3.18 ( C 1-Br 3), C 1- C 18, C 4- C 5, ( C 4- O 16), ( C 5- C 10), ( C 8- C 9), C 9- C 10, ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, O 16, ( O 26) 6 2.53 C 1- C 2, ( C 1-Br 3), ( C 2-Br 3), Br 3 7 2.49 C 1- C 2, ( C 1-Br 3), ( C 2-Br 3), C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, Br 3 8 2.41 C 1- C 2, ( C 1-Br 3), ( C 2-Br 3), C 18- C 19, ( C 18- C 23), ( C 19- C 20), C 20- C 21, ( C 21- C 22), C 22- C 23, Br 3 9 2.37 C 1- C 2, ( C 1-Br 3), ( C 2-Br 3), C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, C 18- C 19, ( C 18- C 23), ( C 19- C 20), C 20- C 21, ( C 21- C 22), C 22- C 23, Br 3 10 2.15 ( C 1-Br 3), C 1- C 18, Br 3- O 16, ( C 4- O 16), ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, C 4, ( O 26) 11 2.11 ( C 1-Br 3), C 1- C 18, Br 3- O 16, ( C 4- O 16), C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, C 4, ( O 26) 12 1.51 ( C 1-Br 3), C 1- C 18, C 4- C 5, ( C 4- O 16), ( C 5- C 6), ( C 5- C 10), ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, C 5, C 6, O 16, ( O 26) 13 1.51 ( C 1-Br 3), C 1- C 18, C 4- C 5, ( C 4- O 16), ( C 5- C 10), ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, O 16, ( O 26) 14 1.48 ( C 1-Br 3), C 1- C 18, ( C 4- C 5), C 4- O 16, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, C 5, ( O 16), ( O 26) 15 1.48 ( C 1-Br 3), C 1- C 18, ( C 4- C 5), C 4- O 16, ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, C 5, ( O 16), ( O 26) 16 1.38 ( C 1-Br 3), C 1- C 18, C 4- C 5, ( C 4- O 16), ( C 5- C 6), ( C 5- C 10), ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, C 5, C 10, O 16, ( O 26) 17 1.18 ( C 1-Br 3), C 1- C 18, ( C 4- C 5), C 5- C 10, ( C 9- C 10), ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, C 4, ( O 26) 18 1.13 ( C 1-Br 3), ( C 4- C 5), C 4- O 16, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, C 1, Br 3, ( O 16) 19 1.05 ( C 1-Br 3), ( C 4- C 5), C 4- O 16, C 1, Br 3, ( O 16) 20 1.01 ( C 1-Br 3), ( C 4- C 5), C 4- O 16, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, C 18- C 19, ( C 18- C 23), ( C 19- C 20), C 20- C 21, ( C 21- C 22), C 22- C 23, C 1, Br 3, ( O 16) 21 0.94 ( C 1-Br 3), ( C 4- C 5), C 4- O 16, C 18- C 19, ( C 18- C 23), ( C 19- C 20), C 20- C 21, ( C 21- C 22), C 22- C 23, C 1, Br 3, ( O 16) 22 0.85 ( C 1-Br 3), C 1- C 18, ( C 18- C 23), ( C 21- C 22), ( C 21- C 22), C 21- O 26, C 21- O 26, C 22- C 23, Br 3, C 22, ( O 26), ( O 26) 23 0.82 ( C 1-Br 3), C 1- C 18, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), ( C 8- C 9), C 9- C 10, C 9- C 10, ( C 10- H 11), ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, C 8, ( O 26) 24 0.81 ( C 1-Br 3), C 1- C 18, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 23), ( C 21- C 22), ( C 21- C 22), C 21- O 26, C 21- O 26, C 22- C 23, Br 3, C 22, ( O 26), ( O 26) 25 0.81 ( C 1-Br 3), C 1- C 18, C 4- C 5, ( C 4- O 16), ( C 5- C 6), ( C 5- C 10), ( C 6- C 7), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, C 6, C 7, O 16, ( O 26) 26 0.78 ( C 1-Br 3), C 1- C 18, ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- C 10), ( C 6- C 7), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, C 4, ( O 26) 27 0.77 ( C 1-Br 3), C 1- C 18, ( C 18- C 23), ( C 19- C 20), C 20- C 21, ( C 21- C 22), C 22- C 23, Br 3, C 19, ( O 26) 28 0.75 ( C 1-Br 3), C 1- C 18, C 4- C 5, ( C 4- O 16), ( C 5- C 10), ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, C 10, ( O 26) 29 0.75 C 1- C 2, ( C 1-Br 3), ( C 1- C 18), ( C 2- C 4), C 4- O 16, C 18- C 19, C 18- C 19, ( C 18- C 23), ( C 19- C 20), ( C 19- C 20), C 20- C 21, ( C 21- C 22), C 22- C 23, C 1, Br 3, ( O 16) 30 0.74 ( C 1- C 2), ( C 1-Br 3), C 1- C 18, C 1- C 18, ( C 18- C 19), ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, C 19, ( O 26) 31 0.73 ( C 1-Br 3), C 1- C 18, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 23), ( C 19- C 20), C 20- C 21, ( C 21- C 22), C 22- C 23, Br 3, C 19, ( O 26) 32 0.72 ( C 1-Br 3), C 1- C 18, ( C 7- C 8), C 8- C 9, ( C 9- H 12), ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, C 7, ( O 26) 33 0.72 ( C 1-Br 3), C 1- C 18, ( C 18- C 23), Br 3, C 23, ( O 26) 34 0.71 C 1- C 2, ( C 1-Br 3), ( C 1- C 18), ( C 2- C 4), C 4- O 16, C 18- C 19, ( C 18- C 23), ( C 18- C 23), ( C 19- C 20), C 20- C 21, ( C 21- C 22), C 22- C 23, C 1, Br 3, ( O 16), C 18 35 0.70 ( C 1- C 2), ( C 1-Br 3), C 1- C 18, C 1- C 18, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 19), ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, C 19, ( O 26) 36 0.70 ( C 1-Br 3), C 1- C 18, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 7- H 14), ( C 8- C 9), ( C 8- C 9), C 9- C 10, ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, C 9, ( O 26) 37 0.70 C 1- C 2, ( C 1-Br 3), ( C 1- C 18), ( C 2- C 4), C 4- O 16, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, C 18- C 19, C 18- C 19, ( C 18- C 23), ( C 19- C 20), ( C 19- C 20), C 20- C 21, ( C 21- C 22), C 22- C 23, C 1, Br 3, ( O 16) 38 0.68 ( C 1-Br 3), C 1- C 18, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 23), Br 3, C 23, ( O 26) 39 0.67 ( C 1-Br 3), C 1- C 18, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 7- H 14), ( C 8- C 9), ( C 8- C 9), C 9- C 10, ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, H 14, ( O 26) 40 0.66 C 1- C 2, ( C 1-Br 3), ( C 1- C 18), ( C 2- C 4), C 4- O 16, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, C 18- C 19, ( C 18- C 23), ( C 18- C 23), ( C 19- C 20), C 20- C 21, ( C 21- C 22), C 22- C 23, C 1, Br 3, ( O 16), C 18 41 0.60 C 1- C 2, ( C 1-Br 3), ( C 2-Br 3), C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, Br 3, Br 3, ( O 16) 42 0.59 ( C 1-Br 3), C 1- C 18, C 5- C 6, ( C 5- C 10), ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 8- C 9), ( C 8- H 13), C 9- C 10, ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, H 13, ( O 26) 43 0.59 ( C 1-Br 3), C 1- C 18, ( C 18- C 23), ( C 21- C 22), ( C 21- C 22), C 21- O 26, C 22- C 23, C 22- C 23, ( C 23- H 24), Br 3, C 21, ( O 26) 44 0.59 ( C 1-Br 3), C 1- C 18, C 6- C 7, ( C 6- H 15), ( C 7- C 8), ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, C 8, ( O 26) 45 0.59 ( C 1-Br 3), C 1- C 18, C 6- C 7, ( C 6- H 15), ( C 7- C 8), ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, H 15, ( O 26) 46 0.58 ( C 1-Br 3), C 1- C 18, ( C 18- C 23), C 19- C 20, ( C 19- H 32), ( C 20- C 21), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, C 21, ( O 26) 47 0.58 ( C 1-Br 3), C 1- C 18, ( C 18- C 23), ( C 19- C 20), C 20- C 21, ( C 21- C 22), C 22- C 23, Br 3, C 19, ( O 26) 48 0.58 C 1- C 2, ( C 1-Br 3), ( C 2-Br 3), Br 3, Br 3, ( O 16) 49 0.57 ( C 1-Br 3), C 1- C 18, C 8- C 9, ( C 8- H 13), ( C 9- C 10), ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, H 13, ( O 26) 50 0.55 ( C 1-Br 3), C 1- C 18, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 23), ( C 21- C 22), ( C 21- C 22), C 21- O 26, C 22- C 23, C 22- C 23, ( C 23- H 24), Br 3, C 21, ( O 26) 51 0.55 ( C 1-Br 3), C 1- C 18, ( C 18- C 23), Br 3, C 23, ( O 26) 52 0.54 ( C 1-Br 3), C 1- C 18, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 23), C 19- C 20, ( C 19- H 32), ( C 20- C 21), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, C 21, ( O 26) 53 0.54 ( C 1-Br 3), C 1- C 18, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 23), ( C 19- C 20), C 20- C 21, ( C 21- C 22), C 22- C 23, Br 3, C 19, ( O 26) 54 0.54 ( C 1-Br 3), C 1- C 18, ( C 18- C 23), ( C 21- C 22), ( C 21- C 22), C 21- O 26, Br 3, C 21, C 22, ( O 26) 55 0.52 ( C 1-Br 3), C 1- C 18, C 4- C 5, ( C 4- O 16), ( C 5- C 10), ( C 6- H 15), ( C 8- C 9), C 9- C 10, ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, C 8, O 16, ( O 26) 56 0.51 ( C 1-Br 3), C 1- C 18, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 23), Br 3, C 23, ( O 26) 57 0.50 ( C 1-Br 3), C 1- C 18, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 23), ( C 21- C 22), ( C 21- C 22), C 21- O 26, Br 3, C 21, C 22, ( O 26) 58 0.49 ( C 1-Br 3), C 1- C 18, ( C 7- C 8), C 8- C 9, ( C 9- H 12), ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, H 12, ( O 26) 59 0.48 ( C 1-Br 3), C 1- C 18, ( C 5- C 6), C 5- C 10, ( C 10- H 11), ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, H 11, ( O 26) 60 0.48 C 1- C 2, ( C 1-Br 3), ( C 2-Br 3), C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, C 18- C 19, ( C 18- C 23), ( C 19- C 20), C 20- C 21, ( C 21- C 22), C 22- C 23, Br 3, Br 3, ( O 16) 61 0.47 C 1- C 2, ( C 1-Br 3), ( C 1- C 18), ( C 2- C 4), C 4- O 16, ( C 18- C 19), C 1, Br 3, ( O 16), C 18 62 0.46 C 1- C 2, ( C 1-Br 3), C 1- C 18, ( C 1- H 33), ( C 2- H 17), ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, H 17, ( O 26) 63 0.46 C 1- C 2, ( C 1-Br 3), ( C 2-Br 3), C 18- C 19, ( C 18- C 23), ( C 19- C 20), C 20- C 21, ( C 21- C 22), C 22- C 23, Br 3, Br 3, ( O 16) 64 0.46 C 1- C 2, ( C 1-Br 3), C 1- C 18, ( C 1- H 33), ( C 2- H 17), ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, ( O 26), H 33 65 0.45 C 1- C 2, ( C 1-Br 3), ( C 2- C 4), C 4- O 16, ( C 21- O 26), O 26- C 27, ( C 27- H 29), Br 3, ( O 16), C 21 66 0.45 C 1- C 2, ( C 1-Br 3), C 1- C 18, ( C 1- H 33), ( C 2- H 17), C 4- C 5, ( C 4- O 16), ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, O 16, H 17, ( O 26) 67 0.45 C 1- C 2, ( C 1-Br 3), C 1- C 18, ( C 1- H 33), ( C 2- H 17), C 4- C 5, ( C 4- O 16), ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, O 16, ( O 26), H 33 68 0.44 ( C 1-Br 3), C 1- C 18, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), ( C 8- C 9), C 9- C 10, C 9- C 10, ( C 10- H 11), ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, H 11, ( O 26) 69 0.43 C 1- C 2, ( C 1-Br 3), ( C 2- C 4), C 4- O 16, O 26- C 27, ( C 27- H 30), Br 3, ( O 16), ( O 26), H 30 70 0.43 C 1- C 2, ( C 1-Br 3), ( C 2- C 4), C 4- O 16, O 26- C 27, ( C 27- H 28), Br 3, ( O 16), ( O 26), H 28 71 0.42 C 1- C 2, ( C 1-Br 3), C 1- C 18, ( C 1- H 33), ( C 2- H 17), C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, H 17, ( O 26) 72 0.42 C 1- C 2, ( C 1-Br 3), C 1- C 18, ( C 1- H 33), ( C 2- H 17), C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, ( O 26), H 33 73 0.41 C 1- C 2, ( C 1-Br 3), ( C 1- C 18), ( C 2- C 4), C 4- O 16, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 19), C 1, Br 3, ( O 16), C 18 74 0.40 C 1- C 2, ( C 1-Br 3), ( C 2- C 4), C 4- O 16, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 21- O 26), O 26- C 27, ( C 27- H 29), Br 3, ( O 16), C 21 75 0.39 C 1- C 2, ( C 1-Br 3), ( C 1- C 18), ( C 2- C 4), C 4- O 16, C 18- C 19, ( C 18- C 23), ( C 18- C 23), ( C 19- C 20), C 20- C 21, ( C 21- C 22), C 22- C 23, Br 3, ( O 16), C 18, C 23 76 0.39 ( C 1- C 2), ( C 1-Br 3), C 1- C 18, C 1- C 18, ( C 18- C 19), ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, C 2, Br 3, ( O 26) 77 0.37 C 1- C 2, ( C 1-Br 3), C 1- C 18, ( C 1- H 33), ( C 2- C 4), C 4- O 16, ( C 18- C 23), Br 3, ( O 16), H 33 78 0.37 C 1- C 2, ( C 1-Br 3), ( C 2- C 4), C 4- O 16, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, O 26- C 27, ( C 27- H 30), Br 3, ( O 16), ( O 26), H 30 79 0.37 C 1- C 2, ( C 1-Br 3), ( C 2- C 4), C 4- O 16, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, O 26- C 27, ( C 27- H 28), Br 3, ( O 16), ( O 26), H 28 80 0.36 ( C 1-Br 3), C 1- C 18, ( C 18- C 23), ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, C 22- C 23, ( C 22- H 25), Br 3, H 25, ( O 26) 81 0.36 ( C 1-Br 3), C 1- C 18, ( C 18- C 23), ( C 20- C 21), C 21- O 26, C 22- C 23, ( C 22- H 25), Br 3, C 20, ( O 26) 82 0.35 C 1- C 2, ( C 1-Br 3), ( C 1- H 33), ( C 2- C 4), C 4- H 33, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, C 1, Br 3, ( O 16) 83 0.34 ( C 1- C 2), ( C 1-Br 3), C 1- C 18, C 1- C 18, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 19), ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, C 2, Br 3, ( O 26) 84 0.34 ( C 1-Br 3), C 1- C 18, ( C 18- C 19), ( C 18- C 23), C 19- C 20, ( C 20- H 31), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, ( O 26), H 31 85 0.33 ( C 1-Br 3), C 1- C 18, C 4- C 5, ( C 4- O 16), ( C 5- C 10), ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, C 9- C 10, ( C 9- H 12), ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, H 12, O 16, ( O 26) 86 0.33 C 1- C 2, ( C 1-Br 3), ( C 1- C 18), ( C 2- C 4), C 4- O 16, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, C 18- C 19, ( C 18- C 23), ( C 18- C 23), ( C 19- C 20), C 20- C 21, ( C 21- C 22), C 22- C 23, Br 3, ( O 16), C 18, C 23 87 0.33 C 1- C 2, ( C 1-Br 3), ( C 2- C 4), C 4- O 16, C 18- C 19, ( C 18- C 23), ( C 19- C 20), C 20- C 21, ( C 21- C 22), C 22- C 23, O 26- C 27, ( C 27- H 30), Br 3, ( O 16), ( O 26), H 30 88 0.33 C 1- C 2, ( C 1-Br 3), ( C 2- C 4), C 4- O 16, C 18- C 19, ( C 18- C 23), ( C 19- C 20), C 20- C 21, ( C 21- C 22), C 22- C 23, O 26- C 27, ( C 27- H 28), Br 3, ( O 16), ( O 26), H 28 89 0.33 C 1- C 2, ( C 1-Br 3), ( C 1- H 33), ( C 2- C 4), C 4- H 33, C 1, Br 3, ( O 16) 90 0.32 ( C 1-Br 3), C 1- C 18, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 23), ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, C 22- C 23, ( C 22- H 25), Br 3, H 25, ( O 26) 91 0.32 C 1- C 2, ( C 1-Br 3), C 1- C 18, ( C 1- H 33), ( C 2- C 4), C 4- O 16, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 23), Br 3, ( O 16), H 33 92 0.32 ( C 1-Br 3), C 1- C 18, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 23), ( C 20- C 21), C 21- O 26, C 22- C 23, ( C 22- H 25), Br 3, C 20, ( O 26) 93 0.30 C 1- C 2, ( C 1-Br 3), ( C 2- C 4), C 4- O 16, C 18- C 19, ( C 18- C 23), ( C 19- C 20), C 20- C 21, ( C 21- C 22), ( C 21- O 26), C 22- C 23, O 26- C 27, ( C 27- H 29), Br 3, ( O 16), C 21 94 0.30 ( C 1-Br 3), C 1- C 18, ( C 18- C 23), ( C 20- C 21), ( C 21- C 22), C 21- O 26, C 21- O 26, C 22- C 23, ( O 26- C 27), Br 3, ( O 26), C 27 95 0.30 ( C 1-Br 3), C 1- C 18, ( C 2- C 4), C 4- O 16, ( C 18- C 23), ( C 19- C 20), C 20- C 21, ( C 21- C 22), C 22- C 23, C 2, Br 3, ( O 16) 96 0.30 ( C 1-Br 3), C 1- C 18, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 19), ( C 18- C 23), C 19- C 20, ( C 20- H 31), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, ( O 26), H 31 97 0.28 ( C 1-Br 3), C 1- C 18, ( C 18- C 23), C 19- C 20, ( C 19- H 32), ( C 20- C 21), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, ( O 26), H 32 98 0.28 C 1- C 2, ( C 1-Br 3), ( C 2- C 4), C 4- O 16, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, C 18- C 19, ( C 18- C 23), ( C 19- C 20), C 20- C 21, ( C 21- C 22), C 22- C 23, O 26- C 27, ( C 27- H 30), Br 3, ( O 16), ( O 26), H 30 99 0.28 C 1- C 2, ( C 1-Br 3), ( C 2- C 4), C 4- O 16, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, C 18- C 19, ( C 18- C 23), ( C 19- C 20), C 20- C 21, ( C 21- C 22), C 22- C 23, O 26- C 27, ( C 27- H 28), Br 3, ( O 16), ( O 26), H 28 100 0.26 ( C 1-Br 3), C 1- C 18, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 23), ( C 20- C 21), ( C 21- C 22), C 21- O 26, C 21- O 26, C 22- C 23, ( O 26- C 27), Br 3, ( O 26), C 27 101 0.26 ( C 1-Br 3), C 1- C 18, C 5- C 6, C 5- C 6, ( C 5- C 10), ( C 5- C 10), ( C 6- C 7), ( C 6- H 15), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, H 15, ( O 26) 102 0.25 ( C 1-Br 3), C 1- C 18, ( C 18- C 23), ( C 20- C 21), ( C 21- C 22), C 21- O 26, C 21- O 26, C 22- C 23, ( O 26- C 27), Br 3, C 20, ( O 26) 103 0.25 C 1- C 2, ( C 1-Br 3), ( C 2- C 4), C 4- O 16, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, C 18- C 19, ( C 18- C 23), ( C 19- C 20), C 20- C 21, ( C 21- C 22), ( C 21- O 26), C 22- C 23, O 26- C 27, ( C 27- H 29), Br 3, ( O 16), C 21 104 0.25 ( C 1-Br 3), C 1- C 18, ( C 18- C 23), ( C 18- C 23), ( C 21- C 22), C 21- O 26, Br 3, C 18, C 23, ( O 26) 105 0.25 ( C 1-Br 3), C 1- C 18, ( C 2- C 4), C 4- O 16, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 23), ( C 19- C 20), C 20- C 21, ( C 21- C 22), C 22- C 23, C 2, Br 3, ( O 16) 106 0.24 ( C 1-Br 3), C 1- C 18, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 23), C 19- C 20, ( C 19- H 32), ( C 20- C 21), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, ( O 26), H 32 107 0.24 ( C 1-Br 3), C 1- C 18, C 5- C 6, ( C 5- C 10), ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 8- C 9), ( C 8- H 13), C 9- C 10, ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, C 6, ( O 26) 108 0.23 C 1- C 2, ( C 1-Br 3), ( C 1- H 33), ( C 2- C 4), C 4- H 33, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, C 18- C 19, ( C 18- C 23), ( C 19- C 20), C 20- C 21, ( C 21- C 22), C 22- C 23, C 1, Br 3, ( O 16) 109 0.22 C 1- C 2, ( C 1-Br 3), ( C 1- C 18), ( C 2- C 4), C 4- O 16, C 18- C 23, ( C 22- C 23), C 1, Br 3, ( O 16) 110 0.21 111 0.21 C 1- C 2, ( C 1-Br 3), ( C 1- H 33), ( C 2- C 4), C 4- H 33, C 1, Br 3, ( O 16) 112 0.21 ( C 1-Br 3), C 1- C 18, C 8- C 9, ( C 8- H 13), ( C 9- C 10), ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, C 10, ( O 26) 113 0.21 ( C 1-Br 3), C 1- C 18, ( C 18- C 23), ( C 21- C 22), ( C 21- C 22), C 21- O 26, C 22- C 23, C 22- C 23, ( C 23- H 24), Br 3, C 21, ( O 26) 114 0.21 C 1- C 2, ( C 1-Br 3), ( C 1- H 33), ( C 2- C 4), C 4- H 33, C 18- C 19, ( C 18- C 23), ( C 19- C 20), C 20- C 21, ( C 21- C 22), C 22- C 23, C 1, Br 3, ( O 16) 115 0.21 ( C 1-Br 3), C 1- C 18, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 23), ( C 20- C 21), ( C 21- C 22), C 21- O 26, C 21- O 26, C 22- C 23, ( O 26- C 27), Br 3, C 20, ( O 26) 116 0.21 ( C 1-Br 3), C 1- C 18, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 23), ( C 18- C 23), ( C 21- C 22), C 21- O 26, Br 3, C 18, C 23, ( O 26) 117 0.20 ( C 1-Br 3), C 1- C 18, ( C 18- C 19), ( C 18- C 23), ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, C 18, C 23, ( O 26) 118 0.18 C 1- C 2, ( C 1-Br 3), ( C 2-Br 3), Br 3, Br 3, ( O 16) 119 0.18 C 1- C 2, ( C 1-Br 3), ( C 1- H 33), ( C 2- C 4), C 4- H 33, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, C 1, Br 3, ( O 16) 120 0.17 C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10 121 0.17 ( C 1-Br 3), C 1- C 18, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 23), ( C 21- C 22), ( C 21- C 22), C 21- O 26, C 22- C 23, C 22- C 23, ( C 23- H 24), Br 3, C 21, ( O 26) 122 0.17 ( C 1-Br 3), C 1- C 18, ( C 18- C 23), ( C 18- C 23), ( C 21- C 22), C 21- O 26, Br 3, C 22, C 23, ( O 26) 123 0.17 ( C 1- C 2), ( C 1-Br 3), C 1- C 18, C 1- C 18, C 4- C 5, ( C 4- O 16), ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 19), ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, O 16, C 19, ( O 26) 124 0.16 C 1- C 2, ( C 1-Br 3), ( C 1- C 18), ( C 2- C 4), C 4- O 16, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, C 18- C 23, ( C 22- C 23), C 1, Br 3, ( O 16) 125 0.16 ( C 1-Br 3), C 1- C 18, ( C 18- C 23), ( C 21- C 22), ( C 21- C 22), C 21- O 26, Br 3, C 21, C 22, ( O 26) 126 0.16 ( C 1-Br 3), C 1- C 18, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 19), ( C 18- C 23), ( C 18- C 23), ( C 21- C 22), C 21- O 26, C 22- C 23, Br 3, C 18, C 23, ( O 26) 127 0.14 ( C 1-Br 3), C 1- C 18, ( C 18- C 19), ( C 21- C 22), C 21- O 26, C 22- C 23, ( C 23- H 24), Br 3, H 24, ( O 26) 128 0.14 C 1- C 2, ( C 1-Br 3), ( C 2-Br 3), C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, Br 3, Br 3, ( O 16) 129 0.13 ( C 1-Br 3), C 1- C 18, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 23), ( C 18- C 23), ( C 21- C 22), C 21- O 26, Br 3, C 22, C 23, ( O 26) 130 0.12 ( C 1-Br 3), C 1- C 18, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 23), ( C 21- C 22), ( C 21- C 22), C 21- O 26, Br 3, C 21, C 22, ( O 26) 131 0.11 C 1- C 2, ( C 1-Br 3), ( C 1- C 18), ( C 2- C 4), C 4- O 16, C 18- C 19, ( C 19- C 20), C 20- C 21, ( C 21- C 22), C 1, Br 3, ( O 16) 132 0.10 ( C 1-Br 3), C 1- C 18, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 18- C 19), ( C 21- C 22), C 21- O 26, C 22- C 23, ( C 23- H 24), Br 3, H 24, ( O 26) others 0.73 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.1012 1.2431 0.2402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.0829 0.0350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.1602 0.2051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.2431 0.0128 0.8767 0.8778 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.0829 --- 0.8337 0.7925 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1602 --- 0.0430 0.0853 0.0000 0.0000 0.0000 0.0000 0.0000 3. Br t 0.2402 0.8767 2.7425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0350 0.8337 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2051 0.0430 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.8778 0.0000 0.0621 1.0202 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7925 0.0000 --- 0.9638 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0853 0.0000 --- 0.0564 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.0202 0.0586 1.4009 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.9638 --- 1.3094 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0564 --- 0.0915 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4009 0.0256 1.5042 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.3094 --- 1.4679 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0915 --- 0.0363 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.5042 0.0153 1.4815 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.4679 --- 1.4445 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0363 --- 0.0370 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4815 0.0193 1.4731 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4445 --- 1.4317 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0370 --- 0.0414 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4731 0.0070 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4317 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0414 --- 10. C t 0.0000 0.0000 0.0000 0.0000 1.4386 0.0000 0.0000 0.0000 1.5169 c 0.0000 0.0000 0.0000 0.0000 1.3714 0.0000 0.0000 0.0000 1.4846 i 0.0000 0.0000 0.0000 0.0000 0.0672 0.0000 0.0000 0.0000 0.0322 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 0.9845 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7317 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2529 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9839 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7298 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2541 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9863 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7296 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2567 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9804 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7157 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2648 0.0000 0.0000 0.0000 16. O t 0.0000 0.0000 0.0426 2.0224 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0040 1.2825 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0386 0.7399 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.9735 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6894 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C t 1.4597 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.3207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1390 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. 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 23. 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 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. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. 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 28. 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 29. 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 30. 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 31. 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 32. 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 33. H t 0.9486 0.0000 0.0000 0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6669 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2817 0.0000 0.0000 0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4597 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.3207 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1390 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9735 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6894 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2840 0.0000 3. Br t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0426 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0386 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0224 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.2825 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7399 0.0000 0.0000 5. C t 1.4386 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.3714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0672 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 0.9804 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7157 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2648 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.9863 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7296 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2567 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.9839 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7298 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2541 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 1.5169 0.0000 0.9845 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4846 0.0000 0.7317 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0322 0.0000 0.2529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. C t 0.0234 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.7482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.2343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.9825 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7482 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2343 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0082 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 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0067 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 0.0084 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. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.8848 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0379 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.2266 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1427 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0839 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. 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 23. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.2264 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1503 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0760 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. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. 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 28. 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 29. 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 30. 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 31. 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 32. 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 33. 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 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. 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 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. 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 10. 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 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. 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 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. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. 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 18. C t 1.2266 0.0000 0.0000 0.0000 1.2264 0.0000 0.0000 0.0000 0.0000 c 1.1427 0.0000 0.0000 0.0000 1.1503 0.0000 0.0000 0.0000 0.0000 i 0.0839 0.0000 0.0000 0.0000 0.0760 0.0000 0.0000 0.0000 0.0000 19. C t 0.0424 1.7199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.6395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0803 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. C t 1.7199 0.0128 1.2536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.6395 --- 1.1835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0803 --- 0.0701 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. C t 0.0000 1.2536 0.0552 1.2494 0.0000 0.0000 0.0000 1.4350 0.0000 c 0.0000 1.1835 --- 1.1779 0.0000 0.0000 0.0000 0.7853 0.0000 i 0.0000 0.0701 --- 0.0715 0.0000 0.0000 0.0000 0.6497 0.0000 22. C t 0.0000 0.0000 1.2494 0.0329 1.7065 0.0000 0.9865 0.0000 0.0000 c 0.0000 0.0000 1.1779 --- 1.6101 0.0000 0.7169 0.0000 0.0000 i 0.0000 0.0000 0.0715 --- 0.0964 0.0000 0.2696 0.0000 0.0000 23. C t 0.0000 0.0000 0.0000 1.7065 0.0435 0.9823 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.6101 --- 0.7246 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0964 --- 0.2577 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.9823 0.0024 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7246 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2577 --- 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.9865 0.0000 0.0000 0.0068 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7169 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2696 0.0000 0.0000 --- 0.0000 0.0000 26. O t 0.0000 0.0000 1.4350 0.0000 0.0000 0.0000 0.0000 1.4822 1.0320 c 0.0000 0.0000 0.7853 0.0000 0.0000 0.0000 0.0000 --- 0.5926 i 0.0000 0.0000 0.6497 0.0000 0.0000 0.0000 0.0000 --- 0.4394 27. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0320 0.0056 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5926 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4394 --- 28. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9860 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7512 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2348 29. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9859 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7262 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2598 30. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9860 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7510 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2350 31. H t 0.0000 0.9937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. H t 0.9835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2685 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. 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 28 29 30 31 32 33 ---- ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9486 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6669 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2817 2. C t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. Br t 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 i 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 0.0174 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 5. C t 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 i 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 c 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 7. C t 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 i 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 c 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 9. C t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. C t 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 i 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 c 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 12. H t 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 i 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 c 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 14. H t 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 i 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 c 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 16. O t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 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 18. C t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. C t 0.0000 0.0000 0.0000 0.0000 0.9835 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7150 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2685 0.0000 20. C t 0.0000 0.0000 0.0000 0.9937 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7089 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2847 0.0000 0.0000 21. C t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. C t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. C t 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 i 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 c 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 25. H t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. O t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. C t 0.9860 0.9859 0.9860 0.0000 0.0000 0.0000 c 0.7512 0.7262 0.7510 0.0000 0.0000 0.0000 i 0.2348 0.2598 0.2350 0.0000 0.0000 0.0000 28. H t 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 29. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 30. H t 0.0000 0.0000 0.0140 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 31. H t 0.0000 0.0000 0.0000 0.0063 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 32. H t 0.0000 0.0000 0.0000 0.0000 0.0052 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 33. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0201 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 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 3.8916 3.1055 0.7861 7.9855 2. C 3.9711 3.3985 0.5726 7.9677 3. Br 1.1595 0.8727 0.2867 7.8039 4. C 3.9379 3.0396 0.8982 8.0000 5. C 3.8597 3.6446 0.2151 7.8366 6. C 3.8855 3.4930 0.3926 7.8222 7. C 3.9721 3.6421 0.3300 7.9747 8. C 3.9385 3.6060 0.3325 7.9157 9. C 3.9746 3.6481 0.3265 7.9630 10. C 3.9380 3.6042 0.3338 7.9228 11. H 0.9825 0.7482 0.2343 1.9836 12. H 0.9845 0.7317 0.2529 1.9856 13. H 0.9839 0.7298 0.2541 1.9910 14. H 0.9863 0.7296 0.2567 1.9861 15. H 0.9804 0.7157 0.2648 1.9778 16. O 2.0650 1.2865 0.7786 7.8996 17. H 0.9735 0.6894 0.2840 1.9736 18. C 3.9126 3.6137 0.2989 7.9010 19. C 3.9300 3.4972 0.4328 7.9447 20. C 3.9671 3.5320 0.4352 7.9599 21. C 3.9380 3.1467 0.7914 7.9866 22. C 3.9424 3.5049 0.4375 7.9505 23. C 3.9152 3.4850 0.4302 7.9173 24. H 0.9823 0.7246 0.2577 1.9696 25. H 0.9865 0.7169 0.2696 1.9865 26. O 2.4670 1.3779 1.0891 7.8985 27. C 3.9898 2.8209 1.1689 7.9908 28. H 0.9860 0.7512 0.2348 2.0000 29. H 0.9859 0.7262 0.2598 1.9718 30. H 0.9860 0.7510 0.2350 2.0000 31. H 0.9937 0.7089 0.2847 2.0000 32. H 0.9835 0.7150 0.2685 1.9775 33. H 0.9660 0.6677 0.2983 1.9723 $NRTSTR STR ! Wgt=5.95%; rhoNL=3.86874; D(0)=0.10862 LONE 3 2 16 2 26 2 END BOND S 1 2 S 1 3 S 1 18 S 1 33 S 2 3 S 2 4 S 2 17 S 4 5 D 4 16 S 5 6 D 5 10 D 6 7 S 6 15 S 7 8 S 7 14 D 8 9 S 8 13 S 9 10 S 9 12 S 10 11 S 18 19 D 18 23 D 19 20 S 19 32 S 20 21 S 20 31 D 21 22 S 21 26 S 22 23 S 22 25 S 23 24 S 26 27 S 27 28 S 27 29 S 27 30 END END STR ! Wgt=5.91%; rhoNL=3.88244; D(0)=0.10881 LONE 3 2 16 2 26 2 END BOND S 1 2 S 1 3 S 1 18 S 1 33 S 2 3 S 2 4 S 2 17 S 4 5 D 4 16 D 5 6 S 5 10 S 6 7 S 6 15 D 7 8 S 7 14 S 8 9 S 8 13 D 9 10 S 9 12 S 10 11 S 18 19 D 18 23 D 19 20 S 19 32 S 20 21 S 20 31 D 21 22 S 21 26 S 22 23 S 22 25 S 23 24 S 26 27 S 27 28 S 27 29 S 27 30 END END STR ! Wgt=5.83%; rhoNL=3.87752; D(0)=0.10874 LONE 3 2 16 2 26 2 END BOND S 1 2 S 1 3 S 1 18 S 1 33 S 2 3 S 2 4 S 2 17 S 4 5 D 4 16 S 5 6 D 5 10 D 6 7 S 6 15 S 7 8 S 7 14 D 8 9 S 8 13 S 9 10 S 9 12 S 10 11 D 18 19 S 18 23 S 19 20 S 19 32 D 20 21 S 20 31 S 21 22 S 21 26 D 22 23 S 22 25 S 23 24 S 26 27 S 27 28 S 27 29 S 27 30 END END STR ! Wgt=5.79%; rhoNL=3.89121; D(0)=0.10893 LONE 3 2 16 2 26 2 END BOND S 1 2 S 1 3 S 1 18 S 1 33 S 2 3 S 2 4 S 2 17 S 4 5 D 4 16 D 5 6 S 5 10 S 6 7 S 6 15 D 7 8 S 7 14 S 8 9 S 8 13 D 9 10 S 9 12 S 10 11 D 18 19 S 18 23 S 19 20 S 19 32 D 20 21 S 20 31 S 21 22 S 21 26 D 22 23 S 22 25 S 23 24 S 26 27 S 27 28 S 27 29 S 27 30 END END STR ! Wgt=3.18%; rhoNL=3.94112; D(0)=0.10963 LONE 3 3 16 3 26 1 END BOND S 1 2 D 1 18 S 1 33 S 2 3 S 2 4 S 2 17 D 4 5 S 4 16 S 5 6 S 5 10 D 6 7 S 6 15 S 7 8 S 7 14 S 8 9 S 8 13 D 9 10 S 9 12 S 10 11 S 18 19 S 18 23 D 19 20 S 19 32 S 20 21 S 20 31 S 21 22 D 21 26 D 22 23 S 22 25 S 23 24 S 26 27 S 27 28 S 27 29 S 27 30 END END STR ! Wgt=2.53%; rhoNL=4.56324; D(0)=0.11796 LONE 3 3 16 2 26 2 END BOND D 1 2 S 1 18 S 1 33 S 2 4 S 2 17 S 4 5 D 4 16 S 5 6 D 5 10 D 6 7 S 6 15 S 7 8 S 7 14 D 8 9 S 8 13 S 9 10 S 9 12 S 10 11 S 18 19 D 18 23 D 19 20 S 19 32 S 20 21 S 20 31 D 21 22 S 21 26 S 22 23 S 22 25 S 23 24 S 26 27 S 27 28 S 27 29 S 27 30 END END STR ! Wgt=2.49%; rhoNL=4.57693; D(0)=0.11814 LONE 3 3 16 2 26 2 END BOND D 1 2 S 1 18 S 1 33 S 2 4 S 2 17 S 4 5 D 4 16 D 5 6 S 5 10 S 6 7 S 6 15 D 7 8 S 7 14 S 8 9 S 8 13 D 9 10 S 9 12 S 10 11 S 18 19 D 18 23 D 19 20 S 19 32 S 20 21 S 20 31 D 21 22 S 21 26 S 22 23 S 22 25 S 23 24 S 26 27 S 27 28 S 27 29 S 27 30 END END STR ! Wgt=2.41%; rhoNL=4.57201; D(0)=0.11808 LONE 3 3 16 2 26 2 END BOND D 1 2 S 1 18 S 1 33 S 2 4 S 2 17 S 4 5 D 4 16 S 5 6 D 5 10 D 6 7 S 6 15 S 7 8 S 7 14 D 8 9 S 8 13 S 9 10 S 9 12 S 10 11 D 18 19 S 18 23 S 19 20 S 19 32 D 20 21 S 20 31 S 21 22 S 21 26 D 22 23 S 22 25 S 23 24 S 26 27 S 27 28 S 27 29 S 27 30 END END STR ! Wgt=2.37%; rhoNL=4.58570; D(0)=0.11825 LONE 3 3 16 2 26 2 END BOND D 1 2 S 1 18 S 1 33 S 2 4 S 2 17 S 4 5 D 4 16 D 5 6 S 5 10 S 6 7 S 6 15 D 7 8 S 7 14 S 8 9 S 8 13 D 9 10 S 9 12 S 10 11 D 18 19 S 18 23 S 19 20 S 19 32 D 20 21 S 20 31 S 21 22 S 21 26 D 22 23 S 22 25 S 23 24 S 26 27 S 27 28 S 27 29 S 27 30 END END STR ! Wgt=2.15%; rhoNL=4.41693; D(0)=0.11606 LONE 3 2 4 1 16 2 26 1 END BOND S 1 2 D 1 18 S 1 33 S 2 3 S 2 4 S 2 17 S 3 16 S 4 5 S 4 16 S 5 6 D 5 10 D 6 7 S 6 15 S 7 8 S 7 14 D 8 9 S 8 13 S 9 10 S 9 12 S 10 11 S 18 19 S 18 23 D 19 20 S 19 32 S 20 21 S 20 31 S 21 22 D 21 26 D 22 23 S 22 25 S 23 24 S 26 27 S 27 28 S 27 29 S 27 30 END END STR ! Wgt=2.11%; rhoNL=4.43062; D(0)=0.11624 LONE 3 2 4 1 16 2 26 1 END BOND S 1 2 D 1 18 S 1 33 S 2 3 S 2 4 S 2 17 S 3 16 S 4 5 S 4 16 D 5 6 S 5 10 S 6 7 S 6 15 D 7 8 S 7 14 S 8 9 S 8 13 D 9 10 S 9 12 S 10 11 S 18 19 S 18 23 D 19 20 S 19 32 S 20 21 S 20 31 S 21 22 D 21 26 D 22 23 S 22 25 S 23 24 S 26 27 S 27 28 S 27 29 S 27 30 END END STR ! Wgt=1.51%; rhoNL=5.85169; D(0)=0.13358 LONE 3 3 5 1 6 1 16 3 26 1 END BOND S 1 2 D 1 18 S 1 33 S 2 3 S 2 4 S 2 17 D 4 5 S 4 16 S 6 7 S 6 15 D 7 8 S 7 14 S 8 9 S 8 13 D 9 10 S 9 12 S 10 11 S 18 19 S 18 23 D 19 20 S 19 32 S 20 21 S 20 31 S 21 22 D 21 26 D 22 23 S 22 25 S 23 24 S 26 27 S 27 28 S 27 29 S 27 30 END END STR ! Wgt=1.51%; rhoNL=3.98962; D(0)=0.11030 LONE 3 3 16 3 26 1 END BOND S 1 2 D 1 18 S 1 33 S 2 3 S 2 4 S 2 17 D 4 5 S 4 16 S 5 6 S 5 10 D 6 7 S 6 15 S 7 8 S 7 14 D 8 9 S 8 13 S 9 10 S 9 12 S 10 11 S 18 19 S 18 23 D 19 20 S 19 32 S 20 21 S 20 31 S 21 22 D 21 26 D 22 23 S 22 25 S 23 24 S 26 27 S 27 28 S 27 29 S 27 30 END END STR ! Wgt=1.48%; rhoNL=4.05006; D(0)=0.11113 LONE 3 3 5 1 16 1 26 1 END BOND S 1 2 D 1 18 S 1 33 S 2 3 S 2 4 S 2 17 T 4 16 D 5 6 S 5 10 S 6 7 S 6 15 D 7 8 S 7 14 S 8 9 S 8 13 D 9 10 S 9 12 S 10 11 S 18 19 S 18 23 D 19 20 S 19 32 S 20 21 S 20 31 S 21 22 D 21 26 D 22 23 S 22 25 S 23 24 S 26 27 S 27 28 S 27 29 S 27 30 END END STR ! Wgt=1.48%; rhoNL=4.03637; D(0)=0.11095 LONE 3 3 5 1 16 1 26 1 END BOND S 1 2 D 1 18 S 1 33 S 2 3 S 2 4 S 2 17 T 4 16 S 5 6 D 5 10 D 6 7 S 6 15 S 7 8 S 7 14 D 8 9 S 8 13 S 9 10 S 9 12 S 10 11 S 18 19 S 18 23 D 19 20 S 19 32 S 20 21 S 20 31 S 21 22 D 21 26 D 22 23 S 22 25 S 23 24 S 26 27 S 27 28 S 27 29 S 27 30 END END STR ! Wgt=1.38%; rhoNL=5.83997; D(0)=0.13345 LONE 3 3 5 1 10 1 16 3 26 1 END BOND S 1 2 D 1 18 S 1 33 S 2 3 S 2 4 S 2 17 D 4 5 S 4 16 S 6 7 S 6 15 D 7 8 S 7 14 S 8 9 S 8 13 D 9 10 S 9 12 S 10 11 S 18 19 S 18 23 D 19 20 S 19 32 S 20 21 S 20 31 S 21 22 D 21 26 D 22 23 S 22 25 S 23 24 S 26 27 S 27 28 S 27 29 S 27 30 END END STR ! Wgt=1.18%; rhoNL=4.93878; D(0)=0.12272 LONE 3 3 4 1 16 2 26 1 END BOND S 1 2 D 1 18 S 1 33 S 2 3 S 2 4 S 2 17 D 4 16 S 5 6 T 5 10 D 6 7 S 6 15 S 7 8 S 7 14 D 8 9 S 8 13 S 9 12 S 10 11 S 18 19 S 18 23 D 19 20 S 19 32 S 20 21 S 20 31 S 21 22 D 21 26 D 22 23 S 22 25 S 23 24 S 26 27 S 27 28 S 27 29 S 27 30 END END STR ! Wgt=1.13%; rhoNL=5.07276; D(0)=0.12437 LONE 1 1 3 3 16 1 26 2 END BOND S 1 2 S 1 18 S 1 33 S 2 3 S 2 4 S 2 17 T 4 16 D 5 6 S 5 10 S 6 7 S 6 15 D 7 8 S 7 14 S 8 9 S 8 13 D 9 10 S 9 12 S 10 11 S 18 19 D 18 23 D 19 20 S 19 32 S 20 21 S 20 31 D 21 22 S 21 26 S 22 23 S 22 25 S 23 24 S 26 27 S 27 28 S 27 29 S 27 30 END END STR ! Wgt=1.05%; rhoNL=5.05907; D(0)=0.12421 LONE 1 1 3 3 16 1 26 2 END BOND S 1 2 S 1 18 S 1 33 S 2 3 S 2 4 S 2 17 T 4 16 S 5 6 D 5 10 D 6 7 S 6 15 S 7 8 S 7 14 D 8 9 S 8 13 S 9 10 S 9 12 S 10 11 S 18 19 D 18 23 D 19 20 S 19 32 S 20 21 S 20 31 D 21 22 S 21 26 S 22 23 S 22 25 S 23 24 S 26 27 S 27 28 S 27 29 S 27 30 END END STR ! Wgt=1.01%; rhoNL=5.08153; D(0)=0.12448 LONE 1 1 3 3 16 1 26 2 END BOND S 1 2 S 1 18 S 1 33 S 2 3 S 2 4 S 2 17 T 4 16 D 5 6 S 5 10 S 6 7 S 6 15 D 7 8 S 7 14 S 8 9 S 8 13 D 9 10 S 9 12 S 10 11 D 18 19 S 18 23 S 19 20 S 19 32 D 20 21 S 20 31 S 21 22 S 21 26 D 22 23 S 22 25 S 23 24 S 26 27 S 27 28 S 27 29 S 27 30 END END $END NBO analysis completed in 815.96 CPU seconds (819 wall seconds) Maximum scratch memory used by NBO was 74262637 words (566.58 MB) Maximum scratch memory used by G16NBO was 172424 words (1.32 MB) Opening RunExU unformatted file "/scratch/webmo-13362/556540/Gau-25464.EUF" Read unf file /scratch/webmo-13362/556540/Gau-25464.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C16H14O2Br(+1) NAtoms= 33 NBasis= 328 NBsUse= 328 ICharg= 1 Multip= 1 NE= 160 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= 33 LenBuf= 4000 NRI=1 N= 33 Recovered energy= -3340.02035647 dipole= -3.579802483939 -1.233229781210 -1.137044415440 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C16H14Br1O2(1+)\BESSELMAN\30-D ec-2020\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Conne ctivity\\C16H14O2Br(+1)\\1,1\C\C,1,1.476357422\Br,1,2.699104106,2,46.8 874969\C,2,1.553898612,1,111.7971831,3,114.932648,0\C,4,1.475274858,2, 118.897497,1,169.1596098,0\C,5,1.407705998,4,117.3797161,2,-170.909290 4,0\C,6,1.389736746,5,120.1699634,4,179.1620156,0\C,7,1.398602332,6,11 9.9602077,5,0.29364908,0\C,8,1.397685392,7,120.2897817,6,0.18377197,0\ C,5,1.406990436,4,123.1198307,2,8.81430817,0\H,10,1.085464205,5,120.95 60296,4,2.92715834,0\H,9,1.085621675,10,119.8602641,5,-179.4957316,0\H ,8,1.08612666,9,119.799951,10,179.8959808,0\H,7,1.085628566,8,120.1291 295,9,-179.7933308,0\H,6,1.084737797,5,118.7634442,4,-0.5676526,0\O,4, 1.220190732,2,117.1462446,1,-8.53971988,0\H,2,1.087465461,1,115.581808 4,3,-113.8249583,0\C,1,1.381104253,2,128.2369458,3,97.62006972,0\C,18, 1.441896467,1,118.4705188,2,179.2913769,0\C,19,1.364774339,18,121.2578 224,1,-179.0133659,0\C,20,1.424727348,19,119.6308531,18,-0.51340972,0\ C,21,1.427277669,20,120.5159168,19,-0.01749054,0\C,22,1.368602019,21,1 19.4453285,20,0.34864114,0\H,23,1.08473216,22,119.0105547,21,-179.2513 385,0\H,22,1.08302569,21,120.3728424,20,-179.5420512,0\O,21,1.31464070 3,20,115.2888891,19,-179.8914674,0\C,26,1.446739899,21,121.64006,20,17 9.9119275,0\H,27,1.093223429,26,110.2005467,21,61.39736655,0\H,27,1.08 8323592,26,104.8539023,21,179.9241632,0\H,27,1.093223958,26,110.203168 3,21,-61.55086553,0\H,20,1.084406251,19,122.2193137,18,179.6316089,0\H ,19,1.086010397,18,118.6538733,1,0.56732214,0\H,1,1.088021997,2,113.18 95846,3,-83.43755268,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-3340.02 03565\RMSD=6.772e-09\Dipole=-0.7895703,-3.2072579,-2.1722769\Quadrupol e=-27.5172932,5.7397409,21.7775523,1.2734418,-2.2513624,30.6696798\PG= C01 [X(C16H14Br1O2)]\\@ The archive entry for this job was punched. SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 2 hours 40 minutes 43.6 seconds. Elapsed time: 0 days 0 hours 14 minutes 32.6 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 30 09:43:14 2020.