Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/316711/Gau-199431.inp" -scrdir="/scratch/webmo-1704971/316711/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 199433. 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 8-Jan-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent =Water) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,70=2201,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------------------------------------------------------------- C11H16OBr(-1) SN2 TS (H2O) 2-bromopropane and 2,6-dimethylphenox ---------------------------------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 O 7 B7 2 A6 3 D5 0 C 6 B8 7 A7 2 D6 0 H 9 B9 6 A8 7 D7 0 H 9 B10 6 A9 7 D8 0 H 9 B11 6 A10 7 D9 0 H 5 B12 6 A11 7 D10 0 H 4 B13 3 A12 2 D11 0 H 3 B14 4 A13 5 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 C 8 B18 2 A17 3 D16 0 C 19 B19 1 A18 2 D17 0 H 20 B20 19 A19 1 D18 0 H 20 B21 19 A20 21 D19 0 H 20 B22 19 A21 21 D20 0 C 19 B23 20 A22 21 D21 0 H 24 B24 19 A23 20 D22 0 H 24 B25 19 A24 20 D23 0 H 24 B26 19 A25 20 D24 0 H 19 B27 20 A26 21 D25 0 Br 19 B28 2 A27 3 D26 0 Variables: B1 1.50699 B2 1.39353 B3 1.39344 B4 1.39566 B5 1.39089 B6 1.43172 B7 1.30228 B8 1.50535 B9 1.09458 B10 1.0943 B11 1.09204 B12 1.0867 B13 1.08393 B14 1.08666 B15 1.09474 B16 1.0935 B17 1.09209 B18 2.38939 B19 1.48599 B20 1.09362 B21 1.08831 B22 1.09068 B23 1.48316 B24 1.09054 B25 1.08815 B26 1.09716 B27 1.07135 B28 2.63833 A1 120.73502 A2 121.61391 A3 118.86489 A4 121.60086 A5 120.03295 A6 120.95269 A7 118.95761 A8 111.76785 A9 111.41442 A10 111.03476 A11 118.93703 A12 120.58304 A13 119.48702 A14 111.35996 A15 112.0516 A16 110.90836 A17 116.59976 A18 78.45709 A19 107.20206 A20 111.98571 A21 111.28649 A22 120.83953 A23 111.35736 A24 112.01785 A25 108.23826 A26 119.17462 A27 162.57813 D1 -178.76865 D2 0.29907 D3 -0.08395 D4 -0.55503 D5 -179.26854 D6 -179.9202 D7 -62.53437 D8 56.04132 D9 176.89781 D10 -179.77471 D11 -179.77867 D12 -179.71547 D13 121.64512 D14 -119.68462 D15 1.0313 D16 102.93241 D17 -160.15295 D18 12.49542 D19 118.67141 D20 -118.25134 D21 74.60247 D22 40.12891 D23 163.32854 D24 -78.03572 D25 -94.75704 D26 -3.60267 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 1.506994 3 6 0 1.197795 0.000000 2.219183 4 6 0 1.219310 -0.025501 3.612228 5 6 0 0.007753 -0.057977 4.304288 6 6 0 -1.212715 -0.063642 3.637207 7 6 0 -1.249086 -0.038639 2.205655 8 8 0 -2.378712 -0.053543 1.557842 9 6 0 -2.510605 -0.106264 4.398617 10 1 0 -3.117939 0.785839 4.215833 11 1 0 -3.124291 -0.959789 4.094674 12 1 0 -2.332226 -0.176860 5.473676 13 1 0 0.013253 -0.081011 5.390726 14 1 0 2.160759 -0.021478 4.149410 15 1 0 2.135267 0.020684 1.670047 16 1 0 -0.534909 -0.867949 -0.398732 17 1 0 -0.501912 0.880495 -0.410544 18 1 0 1.020012 -0.018362 -0.389738 19 6 0 -3.503862 2.020031 1.179004 20 6 0 -3.835468 1.640639 -0.218945 21 1 0 -3.082912 0.917167 -0.544913 22 1 0 -4.814936 1.171963 -0.292508 23 1 0 -3.791678 2.503648 -0.884432 24 6 0 -2.365213 2.924223 1.471720 25 1 0 -2.305018 3.735138 0.745032 26 1 0 -2.420150 3.337122 2.476987 27 1 0 -1.437622 2.342750 1.399453 28 1 0 -3.981622 1.504313 1.987438 29 35 0 -5.465742 3.738393 1.577788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506994 0.000000 3 C 2.521802 1.393531 0.000000 4 C 3.812552 2.432977 1.393444 0.000000 5 C 4.304685 2.797906 2.401505 1.395662 0.000000 6 C 3.834580 2.452048 2.797393 2.432452 1.390889 7 C 2.535078 1.431725 2.447224 2.841055 2.446278 8 O 2.843942 2.379858 3.637533 4.143314 3.638434 9 C 5.065793 3.830916 4.302727 3.812767 2.520586 10 H 5.302106 4.204390 4.819722 4.453575 3.238796 11 H 5.239155 4.168751 4.808232 4.469062 3.266022 12 H 5.952452 4.604902 4.804587 4.012643 2.618607 13 H 5.391351 3.884600 3.386502 2.149584 1.086697 14 H 4.678348 3.413459 2.157205 1.083931 2.158878 15 H 2.710876 2.141583 1.086661 2.147831 3.386994 16 H 1.094738 2.161308 3.257158 4.458116 4.803013 17 H 1.093496 2.168902 3.252651 4.468347 4.834265 18 H 1.092088 2.153683 2.615036 4.006932 4.802095 19 C 4.212793 4.057728 5.221885 5.693253 5.139743 20 C 4.177374 4.514574 5.828371 6.557796 6.173757 21 H 3.262280 3.815214 5.177439 6.056364 5.832483 22 H 4.964138 5.272126 6.620803 7.286495 6.775073 23 H 4.628963 5.134588 6.387137 7.192116 6.922457 24 C 4.038722 3.761191 4.669562 5.111892 4.748465 25 H 4.451903 4.454767 5.328610 5.897805 5.692533 26 H 4.809260 4.234903 4.928730 5.083470 4.556363 27 H 3.084430 2.750782 3.620202 4.190975 4.036169 28 H 4.697465 4.283351 5.398428 5.659502 4.870693 29 Br 6.807300 6.622306 7.667444 7.936987 7.197595 6 7 8 9 10 6 C 0.000000 7 C 1.432233 0.000000 8 O 2.383991 1.302283 0.000000 9 C 1.505350 2.530827 2.844324 0.000000 10 H 2.164787 2.865867 2.883736 1.094583 0.000000 11 H 2.160203 2.816613 2.795119 1.094303 1.749840 12 H 2.153773 3.445614 3.918051 1.092041 1.768135 13 H 2.139656 3.426365 4.518103 2.711969 3.454875 14 H 3.412398 3.924986 5.227241 4.678775 5.340489 15 H 3.884047 3.426987 4.515984 5.389373 5.887500 16 H 4.170748 2.825002 2.809101 5.243863 5.540873 17 H 4.216743 2.871859 2.875647 5.304391 5.315629 18 H 4.604716 3.447503 3.917350 5.949901 6.243449 19 C 3.953961 3.221204 2.389391 3.984169 3.300681 20 C 4.965211 3.922759 2.854709 5.111635 4.573050 21 H 4.685056 3.441236 2.420692 5.080692 4.762686 22 H 5.472237 4.519034 3.295580 5.380564 4.832601 23 H 5.804071 4.740953 3.807939 6.030207 5.423790 24 C 3.865866 3.250070 2.979042 4.215651 3.559415 25 H 4.897809 4.182082 3.875589 5.305404 4.626625 26 H 3.790674 3.583403 3.513283 3.944331 3.165365 27 H 3.293759 2.521215 2.579333 4.017953 3.630349 28 H 3.584280 3.145644 2.276134 3.251405 2.495576 29 Br 6.065057 5.695646 4.889676 5.609929 4.603155 11 12 13 14 15 11 H 0.000000 12 H 1.772566 0.000000 13 H 3.506592 2.348902 0.000000 14 H 5.367977 4.686655 2.481168 0.000000 15 H 5.873934 5.870699 4.284477 2.479852 0.000000 16 H 5.186910 6.180059 5.868354 5.354319 3.492757 17 H 5.528156 6.252366 5.902934 5.356916 3.467398 18 H 6.178308 6.755904 5.867816 4.680297 2.342655 19 C 4.186232 4.964198 5.875635 6.714090 6.003190 20 C 5.086778 6.161896 7.017488 7.602624 6.468557 21 H 5.005042 6.163102 6.768634 7.100268 5.739261 22 H 5.162366 6.421219 7.561780 8.355553 7.313166 23 H 6.101828 7.052705 7.780461 8.194347 6.915139 24 C 4.747804 5.062949 5.481527 6.027569 5.359496 25 H 5.825260 6.137144 6.443590 6.756117 5.862504 26 H 4.645016 4.619084 5.108323 5.921311 5.692253 27 H 4.584303 4.873196 4.889777 5.108834 4.269748 28 H 3.353694 4.207220 5.482212 6.688124 6.302240 29 Br 5.821514 6.350281 7.690626 8.883320 8.461986 16 17 18 19 20 16 H 0.000000 17 H 1.748796 0.000000 18 H 1.771908 1.767662 0.000000 19 C 4.432197 3.582863 5.203982 0.000000 20 C 4.149582 3.424489 5.133920 1.485988 0.000000 21 H 3.114535 2.584755 4.211089 2.089354 1.093622 22 H 4.742485 4.324472 5.955916 2.145573 1.088314 23 H 4.712761 3.698885 5.455054 2.138806 1.090676 24 C 4.607513 3.345390 4.856293 1.483162 2.582167 25 H 5.062598 3.568688 5.141234 2.137089 2.767391 26 H 5.431991 4.248822 5.595722 2.143343 3.485574 27 H 3.789057 2.507954 3.849158 2.102878 2.976884 28 H 4.816769 4.271750 5.743330 1.071347 2.215416 29 Br 7.031226 6.063056 7.749153 2.638327 3.207275 21 22 23 24 25 21 H 0.000000 22 H 1.768767 0.000000 23 H 1.770465 1.780679 0.000000 24 C 2.934310 3.490568 2.786241 0.000000 25 H 3.195315 3.734440 2.526237 1.090542 0.000000 26 H 3.927762 4.253589 3.724903 1.088148 1.780826 27 H 2.918874 3.954710 3.283839 1.097159 1.766179 28 H 2.750494 2.450107 3.046701 2.212440 3.054694 29 Br 4.259467 3.241623 3.223292 3.207398 3.268588 26 27 28 29 26 H 0.000000 27 H 1.764998 0.000000 28 H 2.457040 2.742379 0.000000 29 Br 3.200813 4.266775 2.713216 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 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 -2.417008 2.487836 0.151174 2 6 0 -2.725844 1.025533 -0.042009 3 6 0 -3.842667 0.623929 -0.772316 4 6 0 -4.159580 -0.722467 -0.941050 5 6 0 -3.337201 -1.686618 -0.356262 6 6 0 -2.214353 -1.334234 0.385094 7 6 0 -1.877780 0.045940 0.567106 8 8 0 -0.837581 0.401632 1.265253 9 6 0 -1.341776 -2.386487 1.015531 10 1 0 -0.322594 -2.360735 0.617138 11 1 0 -1.250350 -2.235233 2.095467 12 1 0 -1.745410 -3.386173 0.841576 13 1 0 -3.576946 -2.739384 -0.479211 14 1 0 -5.030550 -1.016225 -1.515528 15 1 0 -4.478647 1.383222 -1.219345 16 1 0 -2.377923 2.750184 1.213293 17 1 0 -1.442968 2.760133 -0.264559 18 1 0 -3.173979 3.112617 -0.327679 19 6 0 1.289705 0.486075 0.180489 20 6 0 1.636824 1.764488 0.853787 21 1 0 0.696712 2.266581 1.098942 22 1 0 2.188667 1.601710 1.777583 23 1 0 2.211199 2.416140 0.194228 24 6 0 0.802870 0.472305 -1.220429 25 1 0 1.347910 1.187590 -1.837341 26 1 0 0.867921 -0.518667 -1.665185 27 1 0 -0.253200 0.769750 -1.219892 28 1 0 1.228328 -0.411044 0.762894 29 35 0 3.740952 -0.384324 -0.260603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0718864 0.2316341 0.2092891 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 20 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 24 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 26 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 27 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 28 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 29 0 S 6 1.00 0.000000000000 0.4397000000D+06 0.8129831575D-03 0.6603000000D+05 0.6284869797D-02 0.1514000000D+05 0.3191933873D-01 0.4317000000D+04 0.1287973317D+00 0.1414000000D+04 0.3945918253D+00 0.5239000000D+03 0.5412887862D+00 S 3 1.00 0.000000000000 0.5239000000D+03 0.1831076475D+00 0.2077000000D+03 0.6176257953D+00 0.8654000000D+02 0.2538106004D+00 S 1 1.00 0.000000000000 0.3052000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1298000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.4412000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1862000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3932000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1400000000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3500000000D-01 0.1000000000D+01 0.1000000000D+01 P 3 1.00 0.000000000000 0.2957000000D+04 0.2225989272D-01 0.7003000000D+03 0.1801991316D+00 0.2246000000D+03 0.8623958439D+00 P 3 1.00 0.000000000000 0.8259000000D+02 0.3439873898D+00 0.3319000000D+02 0.5070814109D+00 0.1420000000D+02 0.2589905057D+00 P 3 1.00 0.000000000000 0.1420000000D+02 0.7965393516D-01 0.7438000000D+01 0.3734184481D+00 0.3526000000D+01 0.6049298854D+00 P 1 1.00 0.000000000000 0.1595000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.8462000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3186000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1096000000D+00 0.1000000000D+01 D 4 1.00 0.000000000000 0.1348000000D+03 0.1830939254D-01 0.3639000000D+02 0.1349955212D+00 0.1216000000D+02 0.4260858635D+00 0.4341000000D+01 0.6042799515D+00 D 1 1.00 0.000000000000 0.1535000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.9020000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2255000000D+00 0.1000000000D+01 **** There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1037.6880908884 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.13D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15417867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 896. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1746 604. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 896. Iteration 1 A^-1*A deviation from orthogonality is 5.30D-14 for 1903 1889. Error on total polarization charges = 0.03040 SCF Done: E(RB3LYP) = -3078.45998180 A.U. after 15 cycles NFock= 15 Conv=0.90D-08 -V/T= 2.0017 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.74364 -62.39837 -56.21631 -56.21516 -56.21512 Alpha occ. eigenvalues -- -19.04968 -10.24883 -10.19336 -10.16924 -10.16687 Alpha occ. eigenvalues -- -10.15382 -10.15341 -10.15305 -10.15283 -10.15176 Alpha occ. eigenvalues -- -10.15169 -10.14788 -8.61670 -6.44190 -6.43826 Alpha occ. eigenvalues -- -6.43813 -2.55315 -2.55217 -2.55208 -2.54918 Alpha occ. eigenvalues -- -2.54917 -0.95932 -0.82794 -0.80697 -0.76635 Alpha occ. eigenvalues -- -0.72818 -0.70638 -0.69204 -0.66565 -0.66046 Alpha occ. eigenvalues -- -0.58491 -0.56052 -0.55711 -0.47745 -0.47300 Alpha occ. eigenvalues -- -0.46347 -0.44851 -0.42605 -0.42125 -0.41336 Alpha occ. eigenvalues -- -0.40095 -0.39662 -0.39117 -0.38985 -0.38152 Alpha occ. eigenvalues -- -0.37353 -0.36491 -0.36107 -0.34274 -0.33132 Alpha occ. eigenvalues -- -0.32878 -0.30185 -0.26151 -0.24962 -0.24889 Alpha occ. eigenvalues -- -0.22970 -0.21971 -0.17934 Alpha virt. eigenvalues -- -0.07117 0.00071 0.00576 0.01215 0.01671 Alpha virt. eigenvalues -- 0.02128 0.02762 0.03039 0.03575 0.04340 Alpha virt. eigenvalues -- 0.04353 0.05112 0.05761 0.06049 0.06535 Alpha virt. eigenvalues -- 0.06717 0.07152 0.07482 0.07781 0.08658 Alpha virt. eigenvalues -- 0.09001 0.09401 0.09927 0.10102 0.10501 Alpha virt. eigenvalues -- 0.11280 0.11645 0.12380 0.12670 0.13359 Alpha virt. eigenvalues -- 0.13841 0.14357 0.15006 0.15344 0.15578 Alpha virt. eigenvalues -- 0.16042 0.16241 0.16752 0.17348 0.17823 Alpha virt. eigenvalues -- 0.18112 0.18983 0.19782 0.20384 0.20628 Alpha virt. eigenvalues -- 0.20793 0.20866 0.21559 0.21818 0.22212 Alpha virt. eigenvalues -- 0.22628 0.22716 0.23056 0.23920 0.24395 Alpha virt. eigenvalues -- 0.24647 0.24839 0.25318 0.25769 0.26357 Alpha virt. eigenvalues -- 0.26819 0.27312 0.27824 0.28466 0.28894 Alpha virt. eigenvalues -- 0.29758 0.30355 0.30838 0.31042 0.31928 Alpha virt. eigenvalues -- 0.32582 0.33277 0.33496 0.35287 0.35983 Alpha virt. eigenvalues -- 0.36428 0.37678 0.37853 0.38388 0.39085 Alpha virt. eigenvalues -- 0.39654 0.40455 0.40876 0.41439 0.42212 Alpha virt. eigenvalues -- 0.43070 0.43460 0.43967 0.45003 0.45129 Alpha virt. eigenvalues -- 0.47638 0.48314 0.49208 0.50571 0.51570 Alpha virt. eigenvalues -- 0.52156 0.52625 0.53012 0.53301 0.53989 Alpha virt. eigenvalues -- 0.54453 0.54735 0.54903 0.56084 0.56821 Alpha virt. eigenvalues -- 0.57823 0.57997 0.58514 0.59132 0.60008 Alpha virt. eigenvalues -- 0.60505 0.61590 0.62266 0.62753 0.63454 Alpha virt. eigenvalues -- 0.64376 0.64648 0.65622 0.66558 0.66902 Alpha virt. eigenvalues -- 0.67692 0.67990 0.68065 0.68943 0.69246 Alpha virt. eigenvalues -- 0.69856 0.70725 0.71048 0.71633 0.72486 Alpha virt. eigenvalues -- 0.72919 0.73368 0.74975 0.75035 0.75210 Alpha virt. eigenvalues -- 0.76794 0.77561 0.78058 0.79549 0.80797 Alpha virt. eigenvalues -- 0.81630 0.82278 0.83096 0.84093 0.84872 Alpha virt. eigenvalues -- 0.86108 0.86434 0.87813 0.88863 0.89882 Alpha virt. eigenvalues -- 0.91262 0.93493 0.94256 0.95271 0.95923 Alpha virt. eigenvalues -- 0.97766 1.00377 1.01009 1.02052 1.03441 Alpha virt. eigenvalues -- 1.04197 1.05318 1.07190 1.08137 1.09214 Alpha virt. eigenvalues -- 1.10447 1.11228 1.11772 1.14860 1.15173 Alpha virt. eigenvalues -- 1.16613 1.18192 1.19925 1.20862 1.21051 Alpha virt. eigenvalues -- 1.22171 1.22564 1.23885 1.26051 1.26417 Alpha virt. eigenvalues -- 1.29068 1.30145 1.30437 1.31124 1.31512 Alpha virt. eigenvalues -- 1.33511 1.33807 1.34974 1.35304 1.35880 Alpha virt. eigenvalues -- 1.36704 1.38144 1.38813 1.39700 1.39968 Alpha virt. eigenvalues -- 1.43657 1.44882 1.45478 1.46228 1.48572 Alpha virt. eigenvalues -- 1.49419 1.50495 1.53692 1.55443 1.55851 Alpha virt. eigenvalues -- 1.57625 1.61859 1.62263 1.66149 1.72313 Alpha virt. eigenvalues -- 1.73121 1.74603 1.75959 1.76827 1.77815 Alpha virt. eigenvalues -- 1.79088 1.81095 1.82114 1.82969 1.84801 Alpha virt. eigenvalues -- 1.87178 1.87987 1.89160 1.90667 1.91058 Alpha virt. eigenvalues -- 1.92882 1.94218 1.95080 1.98316 1.98636 Alpha virt. eigenvalues -- 1.99712 2.01184 2.01967 2.03143 2.06422 Alpha virt. eigenvalues -- 2.07987 2.08472 2.09614 2.10462 2.13429 Alpha virt. eigenvalues -- 2.16451 2.18638 2.22194 2.23244 2.23447 Alpha virt. eigenvalues -- 2.24197 2.24960 2.25898 2.26985 2.27519 Alpha virt. eigenvalues -- 2.30029 2.34007 2.34424 2.35032 2.36008 Alpha virt. eigenvalues -- 2.37452 2.38375 2.39045 2.40242 2.42564 Alpha virt. eigenvalues -- 2.43772 2.45458 2.46358 2.49951 2.53399 Alpha virt. eigenvalues -- 2.56333 2.57543 2.58547 2.66963 2.67374 Alpha virt. eigenvalues -- 2.68453 2.69437 2.70362 2.71694 2.72425 Alpha virt. eigenvalues -- 2.73284 2.73912 2.75152 2.78495 2.78979 Alpha virt. eigenvalues -- 2.79579 2.80186 2.83210 2.83925 2.86238 Alpha virt. eigenvalues -- 2.87978 2.89082 2.92749 2.95044 2.95382 Alpha virt. eigenvalues -- 2.96276 3.00521 3.05662 3.10391 3.11419 Alpha virt. eigenvalues -- 3.12303 3.14308 3.16780 3.17899 3.19133 Alpha virt. eigenvalues -- 3.20271 3.20543 3.21190 3.22536 3.23961 Alpha virt. eigenvalues -- 3.26605 3.27099 3.29661 3.30967 3.31646 Alpha virt. eigenvalues -- 3.32273 3.33934 3.36624 3.38768 3.39913 Alpha virt. eigenvalues -- 3.40725 3.43400 3.43761 3.46169 3.47800 Alpha virt. eigenvalues -- 3.48918 3.50752 3.51292 3.51992 3.53064 Alpha virt. eigenvalues -- 3.53776 3.54556 3.54859 3.56750 3.58549 Alpha virt. eigenvalues -- 3.60196 3.61157 3.62042 3.62541 3.63028 Alpha virt. eigenvalues -- 3.64396 3.65029 3.67056 3.68781 3.69796 Alpha virt. eigenvalues -- 3.70264 3.72598 3.74507 3.77287 3.77711 Alpha virt. eigenvalues -- 3.80490 3.83922 3.85210 3.87541 3.88359 Alpha virt. eigenvalues -- 3.92023 3.96193 3.96731 4.00632 4.07970 Alpha virt. eigenvalues -- 4.08546 4.14057 4.15230 4.20825 4.21601 Alpha virt. eigenvalues -- 4.22882 4.23355 4.24275 4.24497 4.28097 Alpha virt. eigenvalues -- 4.30898 4.37327 4.39343 4.42112 4.50939 Alpha virt. eigenvalues -- 4.62099 4.64707 4.68269 4.86793 4.88525 Alpha virt. eigenvalues -- 5.23238 5.29672 5.49231 6.05230 6.26628 Alpha virt. eigenvalues -- 6.27786 6.32336 6.34799 6.37832 6.81807 Alpha virt. eigenvalues -- 6.92642 7.05231 7.16268 7.35466 7.41507 Alpha virt. eigenvalues -- 7.62876 7.64220 7.73927 23.69219 23.80183 Alpha virt. eigenvalues -- 23.95228 23.97159 24.01303 24.06019 24.10117 Alpha virt. eigenvalues -- 24.13024 24.19822 24.20185 24.29148 48.06646 Alpha virt. eigenvalues -- 50.15942 289.84453 289.85753 289.952201020.87650 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.74364 -62.39837 -56.21631 -56.21516 -56.21512 1 1 C 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 2 2S -0.00000 -0.00000 0.00000 -0.00000 0.00000 3 2PX -0.00000 -0.00000 0.00000 -0.00000 0.00000 4 2PY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 5 2PZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 6 3S 0.00000 0.00002 -0.00002 0.00000 -0.00000 7 3PX 0.00000 0.00001 -0.00001 0.00000 -0.00000 8 3PY -0.00000 -0.00001 0.00000 -0.00000 0.00000 9 3PZ 0.00000 0.00001 -0.00000 0.00000 -0.00000 10 4S -0.00002 -0.00024 0.00029 0.00009 0.00009 11 4PX -0.00000 -0.00004 0.00006 -0.00002 0.00001 12 4PY 0.00001 0.00010 -0.00016 -0.00008 -0.00005 13 4PZ -0.00000 -0.00001 -0.00001 0.00001 0.00000 14 5S -0.00002 -0.00024 0.00007 0.00090 0.00024 15 5PX -0.00001 -0.00014 0.00005 -0.00013 0.00003 16 5PY 0.00000 0.00001 -0.00001 -0.00012 -0.00001 17 5PZ -0.00001 -0.00021 0.00001 0.00004 0.00006 18 6D 0 -0.00000 -0.00000 0.00000 0.00000 -0.00000 19 6D+1 0.00000 0.00000 -0.00000 0.00000 -0.00000 20 6D-1 0.00000 0.00000 -0.00000 -0.00000 0.00000 21 6D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 22 6D-2 -0.00000 -0.00000 0.00000 0.00000 -0.00000 23 7D 0 0.00000 0.00001 -0.00002 -0.00000 -0.00000 24 7D+1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00000 26 7D+2 0.00000 0.00000 -0.00000 -0.00001 0.00000 27 7D-2 0.00000 0.00001 -0.00001 0.00000 0.00001 28 2 C 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 29 2S -0.00000 -0.00000 0.00000 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0.00117 70 5PY 0.00016 0.00227 -0.00006 -0.00027 0.00173 71 5PZ 0.00008 0.00121 -0.00017 -0.00029 0.00065 72 6D 0 -0.00000 -0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 -0.00000 -0.00000 75 6D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 77 7D 0 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 78 7D+1 0.00000 0.00000 0.00000 -0.00001 -0.00001 79 7D-1 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 80 7D+2 0.00000 0.00000 0.00001 -0.00000 -0.00001 81 7D-2 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 82 4 C 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 83 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 84 2PX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 85 2PY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 86 2PZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 87 3S -0.00000 -0.00000 -0.00001 0.00000 -0.00000 88 3PX -0.00000 -0.00000 -0.00000 0.00000 0.00000 89 3PY -0.00000 -0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 91 4S -0.00000 -0.00006 0.00013 -0.00000 0.00006 92 4PX 0.00000 0.00003 0.00001 -0.00001 0.00003 93 4PY -0.00000 -0.00005 0.00002 -0.00001 0.00001 94 4PZ 0.00000 0.00002 0.00001 -0.00001 0.00003 95 5S 0.00011 0.00161 0.00047 -0.00103 0.00123 96 5PX -0.00001 -0.00018 0.00010 -0.00012 -0.00021 97 5PY 0.00017 0.00241 -0.00009 -0.00014 0.00170 98 5PZ -0.00001 -0.00018 0.00010 -0.00013 -0.00010 99 6D 0 -0.00000 -0.00000 0.00000 0.00000 0.00000 100 6D+1 0.00000 0.00000 -0.00000 0.00000 -0.00000 101 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 102 6D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 103 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 104 7D 0 0.00000 0.00000 -0.00000 -0.00001 -0.00000 105 7D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 106 7D-1 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 107 7D+2 0.00000 0.00000 -0.00000 -0.00001 -0.00000 108 7D-2 -0.00000 -0.00001 0.00000 -0.00001 0.00000 109 5 C 1S 0.00000 0.00000 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0.224799 -0.776874 4 C -0.054795 0.730042 -0.301094 6.090260 -0.385069 0.979598 5 C 0.204725 -0.551869 0.224799 -0.385069 7.621176 -1.425761 6 C -0.687782 0.782854 -0.776874 0.979598 -1.425761 9.955901 7 C 0.164130 -2.796276 0.433435 -1.228382 0.863451 -4.054683 8 O -0.125583 -0.087526 -0.025259 0.005915 -0.002198 -0.044170 9 C -0.136742 -0.465923 0.142664 -0.002280 -0.303928 0.547063 10 H -0.001640 0.035519 0.010919 -0.002776 -0.020840 -0.024667 11 H 0.002379 0.015220 -0.002046 -0.002012 -0.006023 -0.024269 12 H 0.000428 -0.006683 -0.004915 0.012777 -0.012971 -0.088886 13 H -0.002806 -0.031624 0.052318 -0.062388 0.401134 -0.066642 14 H 0.001104 0.017217 -0.073629 0.448949 -0.075238 0.021420 15 H 0.012000 -0.065991 0.393552 -0.062725 0.052133 -0.034632 16 H 0.427707 -0.061276 -0.039966 -0.002383 0.001141 0.020733 17 H 0.377528 0.020635 0.025781 0.000101 0.004367 0.026842 18 H 0.425575 -0.083661 -0.013013 0.012023 -0.005321 -0.005225 19 C -0.066690 0.098358 -0.008342 0.035140 -0.093099 0.398462 20 C 0.035838 0.005949 0.017210 -0.009481 0.011648 -0.155982 21 H 0.003723 -0.034973 -0.005868 -0.000195 0.001887 0.020098 22 H 0.000218 -0.003254 0.000162 -0.000074 0.000502 0.001927 23 H -0.001430 0.004375 0.000373 0.000123 -0.000418 -0.001820 24 C 0.012036 -0.073059 -0.007822 -0.009617 0.066781 -0.080518 25 H 0.000745 -0.005913 -0.004949 0.000698 0.000060 0.006302 26 H 0.000991 -0.004454 0.000375 -0.000338 0.001753 -0.002530 27 H -0.005806 0.062234 0.011263 0.000923 -0.003747 0.008273 28 H 0.002225 0.009510 -0.000636 0.000167 0.001628 0.007486 29 Br -0.000840 0.008058 0.001208 0.000420 0.001710 -0.004355 7 8 9 10 11 12 1 C 0.164130 -0.125583 -0.136742 -0.001640 0.002379 0.000428 2 C -2.796276 -0.087526 -0.465923 0.035519 0.015220 -0.006683 3 C 0.433435 -0.025259 0.142664 0.010919 -0.002046 -0.004915 4 C -1.228382 0.005915 -0.002280 -0.002776 -0.002012 0.012777 5 C 0.863451 -0.002198 -0.303928 -0.020840 -0.006023 -0.012971 6 C -4.054683 -0.044170 0.547063 -0.024667 -0.024269 -0.088886 7 C 13.247990 0.324111 -0.431447 -0.053297 -0.022834 0.039919 8 O 0.324111 8.828002 -0.089610 0.003165 -0.000275 0.000625 9 C -0.431447 -0.089610 5.949726 0.406381 0.402806 0.428409 10 H -0.053297 0.003165 0.406381 0.594740 -0.041384 -0.028717 11 H -0.022834 -0.000275 0.402806 -0.041384 0.582617 -0.028629 12 H 0.039919 0.000625 0.428409 -0.028717 -0.028629 0.570888 13 H 0.019348 -0.001338 0.012296 0.000311 0.000327 0.004285 14 H -0.001393 0.000161 0.001308 0.000019 0.000018 -0.000085 15 H 0.030422 -0.001307 -0.002746 -0.000002 -0.000003 0.000001 16 H 0.018187 -0.000241 0.000776 -0.000005 -0.000006 0.000001 17 H -0.104499 0.002186 0.000009 -0.000005 -0.000001 -0.000000 18 H 0.036018 0.000623 0.000483 0.000000 0.000001 -0.000001 19 C -0.599761 0.153664 0.084153 0.003562 0.000748 -0.001182 20 C 0.145593 -0.091246 -0.023193 0.001109 0.000596 0.000022 21 H 0.027299 -0.018733 0.000574 -0.000051 0.000012 0.000000 22 H -0.002438 0.001672 -0.000020 0.000008 -0.000009 -0.000000 23 H -0.004234 0.002766 -0.000036 0.000009 -0.000001 0.000000 24 C 0.191195 -0.056267 -0.041838 -0.004120 -0.001840 0.001125 25 H 0.002823 0.001517 -0.000145 0.000019 -0.000003 0.000000 26 H -0.000567 0.002979 -0.001741 0.000631 -0.000018 -0.000009 27 H -0.043520 -0.022258 0.000302 -0.000454 0.000104 -0.000007 28 H -0.009816 -0.029702 -0.006858 0.000763 0.000231 0.000005 29 Br -0.019496 0.017031 0.005087 0.002232 -0.000370 -0.000022 13 14 15 16 17 18 1 C -0.002806 0.001104 0.012000 0.427707 0.377528 0.425575 2 C -0.031624 0.017217 -0.065991 -0.061276 0.020635 -0.083661 3 C 0.052318 -0.073629 0.393552 -0.039966 0.025781 -0.013013 4 C -0.062388 0.448949 -0.062725 -0.002383 0.000101 0.012023 5 C 0.401134 -0.075238 0.052133 0.001141 0.004367 -0.005321 6 C -0.066642 0.021420 -0.034632 0.020733 0.026842 -0.005225 7 C 0.019348 -0.001393 0.030422 0.018187 -0.104499 0.036018 8 O -0.001338 0.000161 -0.001307 -0.000241 0.002186 0.000623 9 C 0.012296 0.001308 -0.002746 0.000776 0.000009 0.000483 10 H 0.000311 0.000019 -0.000002 -0.000005 -0.000005 0.000000 11 H 0.000327 0.000018 -0.000003 -0.000006 -0.000001 0.000001 12 H 0.004285 -0.000085 0.000001 0.000001 -0.000000 -0.000001 13 H 0.598994 -0.005258 -0.000677 -0.000003 -0.000003 0.000001 14 H -0.005258 0.587453 -0.005403 0.000017 0.000019 -0.000085 15 H -0.000677 -0.005403 0.599032 0.000372 0.000361 0.004298 16 H -0.000003 0.000017 0.000372 0.584068 -0.043262 -0.028845 17 H -0.000003 0.000019 0.000361 -0.043262 0.596854 -0.028024 18 H 0.000001 -0.000085 0.004298 -0.028845 -0.028024 0.571799 19 C 0.000852 -0.000013 -0.000484 -0.005121 0.018202 -0.001379 20 C -0.000068 0.000008 0.000147 0.001155 -0.007404 0.000707 21 H -0.000000 0.000000 -0.000002 0.001034 -0.000863 0.000052 22 H -0.000000 0.000000 0.000000 -0.000031 0.000084 -0.000002 23 H 0.000000 -0.000000 0.000000 -0.000033 0.000081 0.000003 24 C -0.000656 0.000015 0.000100 0.002644 -0.005455 0.000650 25 H -0.000000 0.000000 0.000000 -0.000003 -0.000011 0.000002 26 H 0.000004 0.000000 0.000003 -0.000017 0.000139 -0.000004 27 H -0.000007 -0.000003 0.000027 0.000471 -0.002530 0.000109 28 H -0.000007 0.000000 0.000000 0.000043 -0.000178 0.000002 29 Br -0.000008 -0.000000 0.000005 -0.000142 0.000617 -0.000005 19 20 21 22 23 24 1 C -0.066690 0.035838 0.003723 0.000218 -0.001430 0.012036 2 C 0.098358 0.005949 -0.034973 -0.003254 0.004375 -0.073059 3 C -0.008342 0.017210 -0.005868 0.000162 0.000373 -0.007822 4 C 0.035140 -0.009481 -0.000195 -0.000074 0.000123 -0.009617 5 C -0.093099 0.011648 0.001887 0.000502 -0.000418 0.066781 6 C 0.398462 -0.155982 0.020098 0.001927 -0.001820 -0.080518 7 C -0.599761 0.145593 0.027299 -0.002438 -0.004234 0.191195 8 O 0.153664 -0.091246 -0.018733 0.001672 0.002766 -0.056267 9 C 0.084153 -0.023193 0.000574 -0.000020 -0.000036 -0.041838 10 H 0.003562 0.001109 -0.000051 0.000008 0.000009 -0.004120 11 H 0.000748 0.000596 0.000012 -0.000009 -0.000001 -0.001840 12 H -0.001182 0.000022 0.000000 -0.000000 0.000000 0.001125 13 H 0.000852 -0.000068 -0.000000 -0.000000 0.000000 -0.000656 14 H -0.000013 0.000008 0.000000 0.000000 -0.000000 0.000015 15 H -0.000484 0.000147 -0.000002 0.000000 0.000000 0.000100 16 H -0.005121 0.001155 0.001034 -0.000031 -0.000033 0.002644 17 H 0.018202 -0.007404 -0.000863 0.000084 0.000081 -0.005455 18 H -0.001379 0.000707 0.000052 -0.000002 0.000003 0.000650 19 C 5.381411 -0.005721 -0.045566 0.002498 -0.023255 -0.033558 20 C -0.005721 5.435845 0.414660 0.379467 0.412647 -0.045457 21 H -0.045566 0.414660 0.510989 -0.026090 -0.027733 -0.003787 22 H 0.002498 0.379467 -0.026090 0.539804 -0.028541 0.006406 23 H -0.023255 0.412647 -0.027733 -0.028541 0.536656 -0.019595 24 C -0.033558 -0.045457 -0.003787 0.006406 -0.019595 5.470444 25 H -0.024591 -0.016980 0.000323 -0.000171 0.003528 0.412944 26 H 0.002051 0.005391 -0.000267 -0.000272 -0.000137 0.387734 27 H -0.042183 0.001764 0.001193 -0.000264 0.000209 0.395977 28 H 0.474980 -0.052770 0.001090 -0.008484 0.005594 -0.049597 29 Br 0.086282 -0.044488 0.005400 -0.004226 -0.005657 -0.051584 25 26 27 28 29 1 C 0.000745 0.000991 -0.005806 0.002225 -0.000840 2 C -0.005913 -0.004454 0.062234 0.009510 0.008058 3 C -0.004949 0.000375 0.011263 -0.000636 0.001208 4 C 0.000698 -0.000338 0.000923 0.000167 0.000420 5 C 0.000060 0.001753 -0.003747 0.001628 0.001710 6 C 0.006302 -0.002530 0.008273 0.007486 -0.004355 7 C 0.002823 -0.000567 -0.043520 -0.009816 -0.019496 8 O 0.001517 0.002979 -0.022258 -0.029702 0.017031 9 C -0.000145 -0.001741 0.000302 -0.006858 0.005087 10 H 0.000019 0.000631 -0.000454 0.000763 0.002232 11 H -0.000003 -0.000018 0.000104 0.000231 -0.000370 12 H 0.000000 -0.000009 -0.000007 0.000005 -0.000022 13 H -0.000000 0.000004 -0.000007 -0.000007 -0.000008 14 H 0.000000 0.000000 -0.000003 0.000000 -0.000000 15 H 0.000000 0.000003 0.000027 0.000000 0.000005 16 H -0.000003 -0.000017 0.000471 0.000043 -0.000142 17 H -0.000011 0.000139 -0.002530 -0.000178 0.000617 18 H 0.000002 -0.000004 0.000109 0.000002 -0.000005 19 C -0.024591 0.002051 -0.042183 0.474980 0.086282 20 C -0.016980 0.005391 0.001764 -0.052770 -0.044488 21 H 0.000323 -0.000267 0.001193 0.001090 0.005400 22 H -0.000171 -0.000272 -0.000264 -0.008484 -0.004226 23 H 0.003528 -0.000137 0.000209 0.005594 -0.005657 24 C 0.412944 0.387734 0.395977 -0.049597 -0.051584 25 H 0.531569 -0.028758 -0.027500 0.005596 -0.005511 26 H -0.028758 0.527962 -0.027648 -0.009276 -0.003185 27 H -0.027500 -0.027648 0.519028 0.001498 0.004755 28 H 0.005596 -0.009276 0.001498 0.525772 -0.033294 29 Br -0.005511 -0.003185 0.004755 -0.033294 35.752980 Mulliken charges: 1 1 C -0.433865 2 C 0.718177 3 C -0.493329 4 C -0.193526 5 C -0.572416 6 C 0.701838 7 C -0.171279 8 O -0.748704 9 C -0.475529 10 H 0.118571 11 H 0.124665 12 H 0.113624 13 H 0.081616 14 H 0.083397 15 H 0.081520 16 H 0.122984 17 H 0.118427 18 H 0.113217 19 C 0.210581 20 C -0.416965 21 H 0.175793 22 H 0.141129 23 H 0.146522 24 C -0.463279 25 H 0.148407 26 H 0.149210 27 H 0.167796 28 H 0.164023 29 Br -0.712602 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.079237 2 C 0.718177 3 C -0.411809 4 C -0.110129 5 C -0.490800 6 C 0.701838 7 C -0.171279 8 O -0.748704 9 C -0.118670 19 C 0.374604 20 C 0.046478 24 C 0.002133 29 Br -0.712602 Electronic spatial extent (au): = 4925.3441 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2094 Y= 2.3453 Z= -1.8607 Tot= 6.0084 Quadrupole moment (field-independent basis, Debye-Ang): XX= -160.6061 YY= -96.3378 ZZ= -104.7621 XY= 6.3409 XZ= 6.6941 YZ= -2.0681 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0374 YY= 24.2309 ZZ= 15.8066 XY= 6.3409 XZ= 6.6941 YZ= -2.0681 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.9394 YYY= -4.1776 ZZZ= -6.7055 XYY= 32.1939 XXY= 28.5620 XXZ= 3.1404 XZZ= 45.9903 YZZ= -0.4498 YYZ= -2.9541 XYZ= 0.8624 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5644.1853 YYYY= -1182.9076 ZZZZ= -494.8266 XXXY= 10.7173 XXXZ= 87.0523 YYYX= -12.3893 YYYZ= 4.7052 ZZZX= -31.0942 ZZZY= -0.8314 XXYY= -973.3445 XXZZ= -885.2118 YYZZ= -280.6509 XXYZ= -2.2988 YYXZ= -1.0419 ZZXY= -11.2604 N-N= 1.037688090888D+03 E-N=-9.420941622113D+03 KE= 3.073322591298D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.743638 595.073680 2 O -62.398367 116.675993 3 O -56.216312 116.516331 4 O -56.215161 116.518927 5 O -56.215118 116.518970 6 O -19.049678 29.127380 7 O -10.248831 15.961664 8 O -10.193365 15.955601 9 O -10.169242 15.953043 10 O -10.166874 15.953277 11 O -10.153825 15.951184 12 O -10.153415 15.950566 13 O -10.153049 15.953459 14 O -10.152826 15.954470 15 O -10.151762 15.954180 16 O -10.151693 15.954364 17 O -10.147884 15.952879 18 O -8.616697 28.029875 19 O -6.441897 25.971587 20 O -6.438260 25.980804 21 O -6.438131 25.981127 22 O -2.553146 21.492960 23 O -2.552175 21.499261 24 O -2.552079 21.499034 25 O -2.549181 21.508178 26 O -2.549173 21.508849 27 O -0.959321 2.500018 28 O -0.827940 1.562442 29 O -0.806966 1.444399 30 O -0.766349 1.474975 31 O -0.728178 1.562591 32 O -0.706381 1.378147 33 O -0.692043 3.788121 34 O -0.665645 1.504784 35 O -0.660463 1.527649 36 O -0.584911 1.358373 37 O -0.560524 1.563071 38 O -0.557106 1.462520 39 O -0.477451 1.145317 40 O -0.472996 1.113166 41 O -0.463467 1.272002 42 O -0.448510 1.047893 43 O -0.426055 1.206364 44 O -0.421252 1.383695 45 O -0.413361 1.081173 46 O -0.400947 1.003562 47 O -0.396625 1.062640 48 O -0.391173 1.081997 49 O -0.389853 1.307036 50 O -0.381519 1.596926 51 O -0.373533 1.233854 52 O -0.364905 1.296637 53 O -0.361069 1.238764 54 O -0.342739 1.176749 55 O -0.331320 1.555178 56 O -0.328781 1.671188 57 O -0.301845 1.455314 58 O -0.261512 2.250335 59 O -0.249623 2.447882 60 O -0.248894 2.458519 61 O -0.229703 1.146657 62 O -0.219712 2.316502 63 O -0.179340 1.587211 64 V -0.071171 1.730532 65 V 0.000709 0.381082 66 V 0.005763 1.119690 67 V 0.012154 0.318000 68 V 0.016708 0.336851 69 V 0.021279 0.507895 70 V 0.027621 1.126784 71 V 0.030385 0.371014 72 V 0.035750 0.309571 73 V 0.043396 0.301161 74 V 0.043530 0.277534 75 V 0.051121 0.344180 76 V 0.057606 0.340528 77 V 0.060490 0.302451 78 V 0.065348 0.348938 79 V 0.067168 0.328803 80 V 0.071522 0.309049 81 V 0.074819 0.300851 82 V 0.077810 0.311014 83 V 0.086584 0.300565 84 V 0.090007 0.368942 85 V 0.094007 0.349961 86 V 0.099272 0.318249 87 V 0.101022 0.376397 88 V 0.105009 0.399546 89 V 0.112802 0.429203 90 V 0.116452 0.416856 91 V 0.123797 0.427919 92 V 0.126699 0.380474 93 V 0.133588 0.517455 94 V 0.138407 0.561901 95 V 0.143574 0.439480 96 V 0.150056 0.470664 97 V 0.153444 0.497615 98 V 0.155780 0.873370 99 V 0.160423 0.480292 100 V 0.162408 0.556247 101 V 0.167524 0.706330 102 V 0.173484 0.574594 103 V 0.178231 0.546763 104 V 0.181117 0.582078 105 V 0.189833 0.629467 106 V 0.197821 0.631783 107 V 0.203839 0.633655 108 V 0.206276 0.579813 109 V 0.207925 0.735024 110 V 0.208655 0.810590 111 V 0.215593 0.768710 112 V 0.218183 0.756798 113 V 0.222124 0.604835 114 V 0.226281 0.767173 115 V 0.227164 0.642058 116 V 0.230562 0.761352 117 V 0.239197 0.854966 118 V 0.243946 0.856238 119 V 0.246467 0.823073 120 V 0.248393 0.898811 121 V 0.253185 0.623710 122 V 0.257691 0.896096 123 V 0.263569 1.061169 124 V 0.268189 0.726080 125 V 0.273116 0.997541 126 V 0.278241 0.983163 127 V 0.284659 1.085230 128 V 0.288940 0.980132 129 V 0.297579 0.961033 130 V 0.303546 1.031050 131 V 0.308382 1.043841 132 V 0.310424 1.171893 133 V 0.319284 1.302154 134 V 0.325823 1.233802 135 V 0.332767 1.088091 136 V 0.334956 1.000234 137 V 0.352869 1.095229 138 V 0.359830 1.090145 139 V 0.364280 1.466356 140 V 0.376783 1.287883 141 V 0.378533 1.268562 142 V 0.383879 1.522498 143 V 0.390848 1.264146 144 V 0.396539 1.333635 145 V 0.404548 1.499202 146 V 0.408763 1.579674 147 V 0.414391 1.286643 148 V 0.422123 1.415454 149 V 0.430702 1.411618 150 V 0.434597 1.593707 151 V 0.439668 1.284103 152 V 0.450031 1.179455 153 V 0.451294 1.609839 154 V 0.476379 1.599036 155 V 0.483140 1.590788 156 V 0.492076 1.316352 157 V 0.505709 1.315226 158 V 0.515702 1.286676 159 V 0.521564 1.266437 160 V 0.526253 1.499622 161 V 0.530123 1.548462 162 V 0.533008 1.370248 163 V 0.539890 1.300169 164 V 0.544526 1.313088 165 V 0.547353 1.620525 166 V 0.549026 1.442063 167 V 0.560844 1.603973 168 V 0.568214 1.534446 169 V 0.578231 1.545333 170 V 0.579969 1.585652 171 V 0.585140 1.420018 172 V 0.591324 1.696262 173 V 0.600080 1.648707 174 V 0.605053 1.564233 175 V 0.615901 1.613378 176 V 0.622658 1.631791 177 V 0.627527 1.566243 178 V 0.634545 1.760834 179 V 0.643762 1.684838 180 V 0.646485 1.851532 181 V 0.656223 1.716827 182 V 0.665575 1.677748 183 V 0.669017 1.718613 184 V 0.676920 1.666657 185 V 0.679905 1.565641 186 V 0.680653 1.652857 187 V 0.689426 1.822255 188 V 0.692462 1.670136 189 V 0.698556 1.606097 190 V 0.707247 1.798183 191 V 0.710484 1.716771 192 V 0.716333 1.715744 193 V 0.724864 2.020598 194 V 0.729191 1.877825 195 V 0.733677 2.022406 196 V 0.749753 1.557681 197 V 0.750349 1.721974 198 V 0.752104 1.789670 199 V 0.767941 2.003939 200 V 0.775610 2.130138 201 V 0.780583 1.830444 202 V 0.795490 1.739623 203 V 0.807972 1.890585 204 V 0.816299 1.854910 205 V 0.822778 1.886366 206 V 0.830960 1.848076 207 V 0.840930 1.761758 208 V 0.848720 1.650882 209 V 0.861082 2.008978 210 V 0.864335 1.832421 211 V 0.878130 1.965792 212 V 0.888634 1.922914 213 V 0.898821 1.863141 214 V 0.912618 1.883105 215 V 0.934926 1.814523 216 V 0.942561 2.015373 217 V 0.952713 1.870051 218 V 0.959226 1.750147 219 V 0.977656 1.911375 220 V 1.003773 1.770725 221 V 1.010088 1.796232 222 V 1.020517 1.882776 223 V 1.034405 1.792195 224 V 1.041965 2.007178 225 V 1.053180 2.035057 226 V 1.071897 1.850486 227 V 1.081373 1.738177 228 V 1.092142 1.871401 229 V 1.104469 1.812853 230 V 1.112284 1.896869 231 V 1.117725 1.877991 232 V 1.148599 2.083866 233 V 1.151732 1.932421 234 V 1.166133 1.870371 235 V 1.181925 1.881965 236 V 1.199254 2.090662 237 V 1.208622 1.955906 238 V 1.210508 1.899605 239 V 1.221709 1.906706 240 V 1.225639 1.976052 241 V 1.238845 2.114997 242 V 1.260512 1.969274 243 V 1.264168 2.185812 244 V 1.290685 2.326242 245 V 1.301455 2.273913 246 V 1.304369 2.165776 247 V 1.311239 2.274957 248 V 1.315117 2.201948 249 V 1.335107 2.269551 250 V 1.338070 2.236175 251 V 1.349736 2.457598 252 V 1.353037 2.457337 253 V 1.358800 2.395168 254 V 1.367037 2.360510 255 V 1.381441 2.553560 256 V 1.388126 2.428158 257 V 1.396995 2.529209 258 V 1.399676 2.482221 259 V 1.436567 2.637679 260 V 1.448817 2.419075 261 V 1.454780 2.427988 262 V 1.462282 2.528160 263 V 1.485715 2.632995 264 V 1.494190 2.166472 265 V 1.504949 2.497174 266 V 1.536923 2.492327 267 V 1.554433 2.293869 268 V 1.558513 2.329110 269 V 1.576251 2.565957 270 V 1.618592 2.662462 271 V 1.622633 2.619374 272 V 1.661488 2.697940 273 V 1.723127 2.466511 274 V 1.731210 2.725052 275 V 1.746031 3.171557 276 V 1.759593 2.755085 277 V 1.768270 2.912408 278 V 1.778149 2.999844 279 V 1.790879 2.941649 280 V 1.810947 3.378514 281 V 1.821136 2.822039 282 V 1.829686 3.116583 283 V 1.848007 3.186780 284 V 1.871785 2.857802 285 V 1.879873 3.381866 286 V 1.891602 5.678719 287 V 1.906672 4.053644 288 V 1.910583 4.651765 289 V 1.928822 4.115995 290 V 1.942177 3.073738 291 V 1.950805 3.552867 292 V 1.983160 4.746862 293 V 1.986358 3.496666 294 V 1.997124 3.449143 295 V 2.011844 4.065842 296 V 2.019668 3.310528 297 V 2.031432 4.029883 298 V 2.064220 6.626347 299 V 2.079871 3.267361 300 V 2.084717 6.049855 301 V 2.096142 4.091868 302 V 2.104624 5.704453 303 V 2.134286 3.895185 304 V 2.164510 3.379238 305 V 2.186385 4.832644 306 V 2.221939 3.820963 307 V 2.232439 3.433694 308 V 2.234468 3.615679 309 V 2.241965 3.795940 310 V 2.249600 3.742356 311 V 2.258981 3.938230 312 V 2.269852 4.281674 313 V 2.275187 3.938082 314 V 2.300286 3.989197 315 V 2.340068 3.668957 316 V 2.344242 3.480941 317 V 2.350320 3.711470 318 V 2.360084 3.908001 319 V 2.374519 4.044127 320 V 2.383751 3.995469 321 V 2.390448 3.594141 322 V 2.402417 3.794283 323 V 2.425638 3.868728 324 V 2.437720 3.868405 325 V 2.454580 3.969688 326 V 2.463580 3.481684 327 V 2.499514 3.549358 328 V 2.533985 3.831910 329 V 2.563328 3.506859 330 V 2.575427 3.972387 331 V 2.585467 3.790691 332 V 2.669630 4.294020 333 V 2.673738 4.223096 334 V 2.684531 4.232303 335 V 2.694369 4.226782 336 V 2.703616 5.109748 337 V 2.716940 4.590795 338 V 2.724246 4.201318 339 V 2.732836 4.314184 340 V 2.739120 4.347573 341 V 2.751521 4.409338 342 V 2.784947 4.241985 343 V 2.789793 4.300702 344 V 2.795789 4.300725 345 V 2.801862 4.301518 346 V 2.832105 5.272913 347 V 2.839252 4.633887 348 V 2.862382 5.253877 349 V 2.879782 5.892730 350 V 2.890819 5.922079 351 V 2.927493 5.568938 352 V 2.950444 4.964354 353 V 2.953821 4.935553 354 V 2.962760 4.889477 355 V 3.005214 6.029556 356 V 3.056619 5.827973 357 V 3.103905 5.894671 358 V 3.114194 5.634852 359 V 3.123027 5.696331 360 V 3.143085 5.684863 361 V 3.167800 5.985998 362 V 3.178994 5.585879 363 V 3.191331 5.676213 364 V 3.202708 5.576988 365 V 3.205429 5.308497 366 V 3.211903 5.458008 367 V 3.225356 5.598888 368 V 3.239611 5.398733 369 V 3.266048 5.593014 370 V 3.270986 5.840880 371 V 3.296610 5.641180 372 V 3.309671 5.736945 373 V 3.316465 5.023670 374 V 3.322726 5.642794 375 V 3.339336 5.385213 376 V 3.366243 5.768282 377 V 3.387676 5.721422 378 V 3.399126 5.767335 379 V 3.407253 5.432859 380 V 3.434002 5.821611 381 V 3.437610 5.349317 382 V 3.461687 5.309550 383 V 3.478001 5.966354 384 V 3.489184 5.323127 385 V 3.507521 5.492888 386 V 3.512925 5.515702 387 V 3.519919 5.550667 388 V 3.530644 5.555516 389 V 3.537763 5.838166 390 V 3.545558 5.466324 391 V 3.548592 5.807321 392 V 3.567500 5.690742 393 V 3.585491 5.918694 394 V 3.601963 5.748106 395 V 3.611567 5.565520 396 V 3.620421 5.932386 397 V 3.625409 5.647446 398 V 3.630278 5.681263 399 V 3.643962 5.549302 400 V 3.650290 5.745959 401 V 3.670559 5.927532 402 V 3.687810 6.301758 403 V 3.697962 5.691678 404 V 3.702640 5.499145 405 V 3.725981 5.961565 406 V 3.745067 5.572640 407 V 3.772873 6.356810 408 V 3.777107 6.847450 409 V 3.804904 5.542706 410 V 3.839221 5.568986 411 V 3.852103 5.885099 412 V 3.875412 5.976884 413 V 3.883594 6.036586 414 V 3.920229 5.936624 415 V 3.961925 5.940006 416 V 3.967309 5.909594 417 V 4.006323 6.529000 418 V 4.079701 6.285797 419 V 4.085464 6.130594 420 V 4.140566 6.398721 421 V 4.152297 6.095080 422 V 4.208248 6.184958 423 V 4.216005 6.187685 424 V 4.228825 6.258544 425 V 4.233548 6.252995 426 V 4.242752 6.305028 427 V 4.244968 6.236448 428 V 4.280970 6.505777 429 V 4.308982 6.545748 430 V 4.373268 6.642508 431 V 4.393432 6.646185 432 V 4.421121 6.780934 433 V 4.509394 7.298753 434 V 4.620987 7.388327 435 V 4.647070 7.252192 436 V 4.682694 7.190391 437 V 4.867929 7.748329 438 V 4.885254 8.010649 439 V 5.232383 9.029885 440 V 5.296720 11.892470 441 V 5.492307 11.245076 442 V 6.052297 12.240369 443 V 6.266277 20.547511 444 V 6.277857 20.539012 445 V 6.323364 20.538798 446 V 6.347989 20.537834 447 V 6.378318 21.125403 448 V 6.818071 29.971708 449 V 6.926423 10.264784 450 V 7.052312 10.439431 451 V 7.162680 10.529440 452 V 7.354656 10.678691 453 V 7.415074 10.819381 454 V 7.628756 31.016383 455 V 7.642199 31.021109 456 V 7.739272 31.044200 457 V 23.692187 60.268666 458 V 23.801834 60.292138 459 V 23.952280 60.307996 460 V 23.971593 60.317488 461 V 24.013030 60.389644 462 V 24.060193 60.400287 463 V 24.101174 60.366863 464 V 24.130242 60.431081 465 V 24.198216 60.478572 466 V 24.201848 60.469562 467 V 24.291484 60.510363 468 V 48.066461 178.470104 469 V 50.159420 123.669905 470 V 289.844531 757.823460 471 V 289.857530 757.834015 472 V 289.952195 757.912270 473 V 1020.876504 2598.586739 Total kinetic energy from orbitals= 3.073322591298D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C11H16OBr(-1) SN2 TS (H2O) 2-bromopropane and 2,6-dimethylphenox Storage needed: 674212 in NPA, 897229 in NBO (********** available) GSVD: LWork= 95719 too small for GESVD, short by 158042 words or 158042 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99931 -10.00693 2 C 1 S Val( 2S) 1.07324 -0.22295 3 C 1 S Ryd( 3S) 0.00082 0.98144 4 C 1 S Ryd( 4S) 0.00011 0.99994 5 C 1 S Ryd( 5S) 0.00000 22.87704 6 C 1 px Val( 2p) 1.20079 -0.07593 7 C 1 px Ryd( 4p) 0.00309 0.64063 8 C 1 px Ryd( 3p) 0.00015 0.41841 9 C 1 px Ryd( 5p) 0.00005 3.27244 10 C 1 py Val( 2p) 1.09283 -0.07213 11 C 1 py Ryd( 4p) 0.00147 0.58951 12 C 1 py Ryd( 3p) 0.00038 0.32765 13 C 1 py Ryd( 5p) 0.00009 3.24971 14 C 1 pz Val( 2p) 1.20486 -0.07937 15 C 1 pz Ryd( 4p) 0.00189 0.58333 16 C 1 pz Ryd( 3p) 0.00017 0.33805 17 C 1 pz Ryd( 5p) 0.00005 3.19463 18 C 1 dxy Ryd( 3d) 0.00072 1.83469 19 C 1 dxy Ryd( 4d) 0.00013 2.99780 20 C 1 dxz Ryd( 3d) 0.00094 1.80999 21 C 1 dxz Ryd( 4d) 0.00006 2.98928 22 C 1 dyz Ryd( 3d) 0.00055 1.71481 23 C 1 dyz Ryd( 4d) 0.00007 2.82367 24 C 1 dx2y2 Ryd( 3d) 0.00127 1.93092 25 C 1 dx2y2 Ryd( 4d) 0.00007 3.16160 26 C 1 dz2 Ryd( 3d) 0.00137 1.87763 27 C 1 dz2 Ryd( 4d) 0.00006 3.05769 28 C 2 S Cor( 1S) 1.99897 -10.00880 29 C 2 S Val( 2S) 0.90078 -0.12148 30 C 2 S Ryd( 3S) 0.00110 1.11272 31 C 2 S Ryd( 4S) 0.00007 1.50171 32 C 2 S Ryd( 5S) 0.00001 21.39314 33 C 2 px Val( 2p) 1.07678 -0.04432 34 C 2 px Ryd( 4p) 0.00380 0.99045 35 C 2 px Ryd( 3p) 0.00041 0.58898 36 C 2 px Ryd( 5p) 0.00012 3.52382 37 C 2 py Val( 2p) 1.05780 -0.03308 38 C 2 py Ryd( 4p) 0.00516 1.31438 39 C 2 py Ryd( 3p) 0.00051 0.70745 40 C 2 py Ryd( 5p) 0.00014 3.64613 41 C 2 pz Val( 2p) 1.05965 -0.06438 42 C 2 pz Ryd( 4p) 0.00328 0.72684 43 C 2 pz Ryd( 3p) 0.00048 0.56326 44 C 2 pz Ryd( 5p) 0.00009 3.15894 45 C 2 dxy Ryd( 3d) 0.00069 1.79501 46 C 2 dxy Ryd( 4d) 0.00060 3.65358 47 C 2 dxz Ryd( 3d) 0.00089 2.13563 48 C 2 dxz Ryd( 4d) 0.00024 3.54246 49 C 2 dyz Ryd( 3d) 0.00057 1.55871 50 C 2 dyz Ryd( 4d) 0.00041 3.48528 51 C 2 dx2y2 Ryd( 3d) 0.00065 1.82956 52 C 2 dx2y2 Ryd( 4d) 0.00049 3.71378 53 C 2 dz2 Ryd( 3d) 0.00045 1.50129 54 C 2 dz2 Ryd( 4d) 0.00017 3.45081 55 C 3 S Cor( 1S) 1.99905 -10.00170 56 C 3 S Val( 2S) 0.93670 -0.13315 57 C 3 S Ryd( 4S) 0.00118 1.49275 58 C 3 S Ryd( 3S) 0.00010 0.65486 59 C 3 S Ryd( 5S) 0.00001 21.46219 60 C 3 px Val( 2p) 1.09220 -0.04995 61 C 3 px Ryd( 4p) 0.00387 0.83155 62 C 3 px Ryd( 3p) 0.00054 0.46504 63 C 3 px Ryd( 5p) 0.00010 3.23930 64 C 3 py Val( 2p) 1.11915 -0.03271 65 C 3 py Ryd( 4p) 0.00599 1.09939 66 C 3 py Ryd( 3p) 0.00040 0.52410 67 C 3 py Ryd( 5p) 0.00013 3.56422 68 C 3 pz Val( 2p) 1.06051 -0.07360 69 C 3 pz Ryd( 4p) 0.00258 0.66257 70 C 3 pz Ryd( 3p) 0.00050 0.39698 71 C 3 pz Ryd( 5p) 0.00006 3.01369 72 C 3 dxy Ryd( 3d) 0.00059 2.02603 73 C 3 dxy Ryd( 4d) 0.00068 3.49139 74 C 3 dxz Ryd( 3d) 0.00109 1.83904 75 C 3 dxz Ryd( 4d) 0.00016 3.36577 76 C 3 dyz Ryd( 3d) 0.00036 1.65922 77 C 3 dyz Ryd( 4d) 0.00043 3.23168 78 C 3 dx2y2 Ryd( 3d) 0.00079 1.92940 79 C 3 dx2y2 Ryd( 4d) 0.00020 3.47326 80 C 3 dz2 Ryd( 3d) 0.00072 1.61625 81 C 3 dz2 Ryd( 4d) 0.00007 3.19406 82 C 4 S Cor( 1S) 1.99915 -10.00051 83 C 4 S Val( 2S) 0.94023 -0.13858 84 C 4 S Ryd( 4S) 0.00129 1.35748 85 C 4 S Ryd( 3S) 0.00012 0.87725 86 C 4 S Ryd( 5S) 0.00000 21.18502 87 C 4 px Val( 2p) 1.13684 -0.05076 88 C 4 px Ryd( 4p) 0.00552 0.92219 89 C 4 px Ryd( 3p) 0.00040 0.51384 90 C 4 px Ryd( 5p) 0.00005 3.12836 91 C 4 py Val( 2p) 1.06785 -0.02906 92 C 4 py Ryd( 4p) 0.00585 0.77541 93 C 4 py Ryd( 3p) 0.00043 0.71846 94 C 4 py Ryd( 5p) 0.00021 3.27539 95 C 4 pz Val( 2p) 1.10704 -0.07383 96 C 4 pz Ryd( 4p) 0.00414 0.67483 97 C 4 pz Ryd( 3p) 0.00042 0.46101 98 C 4 pz Ryd( 5p) 0.00004 2.91302 99 C 4 dxy Ryd( 3d) 0.00056 1.93580 100 C 4 dxy Ryd( 4d) 0.00039 3.40899 101 C 4 dxz Ryd( 3d) 0.00098 1.67540 102 C 4 dxz Ryd( 4d) 0.00030 3.28998 103 C 4 dyz Ryd( 3d) 0.00034 1.70113 104 C 4 dyz Ryd( 4d) 0.00029 3.21238 105 C 4 dx2y2 Ryd( 3d) 0.00068 2.19511 106 C 4 dx2y2 Ryd( 4d) 0.00047 3.45230 107 C 4 dz2 Ryd( 3d) 0.00064 1.67684 108 C 4 dz2 Ryd( 4d) 0.00011 3.10464 109 C 5 S Cor( 1S) 1.99906 -10.00173 110 C 5 S Val( 2S) 0.93693 -0.13304 111 C 5 S Ryd( 4S) 0.00115 1.50167 112 C 5 S Ryd( 3S) 0.00011 0.64426 113 C 5 S Ryd( 5S) 0.00001 21.44542 114 C 5 px Val( 2p) 1.06348 -0.04888 115 C 5 px Ryd( 4p) 0.00359 0.74164 116 C 5 px Ryd( 3p) 0.00058 0.50487 117 C 5 px Ryd( 5p) 0.00013 3.24540 118 C 5 py Val( 2p) 1.16220 -0.03353 119 C 5 py Ryd( 4p) 0.00625 1.23180 120 C 5 py Ryd( 3p) 0.00033 0.46466 121 C 5 py Ryd( 5p) 0.00008 3.53706 122 C 5 pz Val( 2p) 1.04598 -0.07286 123 C 5 pz Ryd( 4p) 0.00250 0.61403 124 C 5 pz Ryd( 3p) 0.00052 0.41852 125 C 5 pz Ryd( 5p) 0.00008 3.02337 126 C 5 dxy Ryd( 3d) 0.00066 1.89853 127 C 5 dxy Ryd( 4d) 0.00029 3.43669 128 C 5 dxz Ryd( 3d) 0.00114 2.12593 129 C 5 dxz Ryd( 4d) 0.00021 3.43342 130 C 5 dyz Ryd( 3d) 0.00046 1.60621 131 C 5 dyz Ryd( 4d) 0.00018 3.19060 132 C 5 dx2y2 Ryd( 3d) 0.00068 1.88908 133 C 5 dx2y2 Ryd( 4d) 0.00064 3.48725 134 C 5 dz2 Ryd( 3d) 0.00062 1.55105 135 C 5 dz2 Ryd( 4d) 0.00021 3.20231 136 C 6 S Cor( 1S) 1.99897 -10.00792 137 C 6 S Val( 2S) 0.89981 -0.11986 138 C 6 S Ryd( 4S) 0.00111 1.11401 139 C 6 S Ryd( 3S) 0.00010 1.00544 140 C 6 S Ryd( 5S) 0.00001 21.81813 141 C 6 px Val( 2p) 1.06447 -0.04657 142 C 6 px Ryd( 4p) 0.00418 1.01030 143 C 6 px Ryd( 3p) 0.00042 0.62881 144 C 6 px Ryd( 5p) 0.00012 3.43430 145 C 6 py Val( 2p) 1.07018 -0.02667 146 C 6 py Ryd( 4p) 0.00434 1.27127 147 C 6 py Ryd( 3p) 0.00060 0.65148 148 C 6 py Ryd( 5p) 0.00015 3.72081 149 C 6 pz Val( 2p) 1.05365 -0.06561 150 C 6 pz Ryd( 4p) 0.00334 0.76877 151 C 6 pz Ryd( 3p) 0.00045 0.53681 152 C 6 pz Ryd( 5p) 0.00009 3.11542 153 C 6 dxy Ryd( 3d) 0.00063 1.92810 154 C 6 dxy Ryd( 4d) 0.00061 3.63560 155 C 6 dxz Ryd( 3d) 0.00080 1.86736 156 C 6 dxz Ryd( 4d) 0.00018 3.58511 157 C 6 dyz Ryd( 3d) 0.00044 1.58995 158 C 6 dyz Ryd( 4d) 0.00037 3.48178 159 C 6 dx2y2 Ryd( 3d) 0.00075 1.86871 160 C 6 dx2y2 Ryd( 4d) 0.00052 3.71331 161 C 6 dz2 Ryd( 3d) 0.00060 1.58051 162 C 6 dz2 Ryd( 4d) 0.00024 3.43879 163 C 7 S Cor( 1S) 1.99878 -10.05451 164 C 7 S Val( 2S) 0.80593 -0.07087 165 C 7 S Ryd( 4S) 0.00449 1.25303 166 C 7 S Ryd( 3S) 0.00162 1.13897 167 C 7 S Ryd( 5S) 0.00002 20.79823 168 C 7 px Val( 2p) 0.87204 -0.01959 169 C 7 px Ryd( 4p) 0.01075 1.21581 170 C 7 px Ryd( 3p) 0.00087 0.85919 171 C 7 px Ryd( 5p) 0.00013 3.01141 172 C 7 py Val( 2p) 1.04870 -0.01420 173 C 7 py Ryd( 4p) 0.00471 1.47356 174 C 7 py Ryd( 3p) 0.00034 0.74776 175 C 7 py Ryd( 5p) 0.00025 2.78264 176 C 7 pz Val( 2p) 0.90555 -0.04866 177 C 7 pz Ryd( 4p) 0.00550 0.95976 178 C 7 pz Ryd( 3p) 0.00040 0.71383 179 C 7 pz Ryd( 5p) 0.00012 2.91001 180 C 7 dxy Ryd( 3d) 0.00118 2.60301 181 C 7 dxy Ryd( 4d) 0.00038 3.13819 182 C 7 dxz Ryd( 3d) 0.00076 2.59237 183 C 7 dxz Ryd( 4d) 0.00028 3.01740 184 C 7 dyz Ryd( 3d) 0.00070 2.41822 185 C 7 dyz Ryd( 4d) 0.00022 2.75816 186 C 7 dx2y2 Ryd( 3d) 0.00112 2.70348 187 C 7 dx2y2 Ryd( 4d) 0.00067 3.25064 188 C 7 dz2 Ryd( 3d) 0.00120 2.47950 189 C 7 dz2 Ryd( 4d) 0.00021 2.68429 190 O 8 S Cor( 1S) 1.99979 -18.82059 191 O 8 S Val( 2S) 1.71023 -0.82925 192 O 8 S Ryd( 4S) 0.00104 2.09152 193 O 8 S Ryd( 3S) 0.00010 1.62206 194 O 8 S Ryd( 5S) 0.00000 49.41688 195 O 8 px Val( 2p) 1.52876 -0.22224 196 O 8 px Ryd( 3p) 0.00181 0.69342 197 O 8 px Ryd( 4p) 0.00032 1.93230 198 O 8 px Ryd( 5p) 0.00005 5.16405 199 O 8 py Val( 2p) 1.89118 -0.22105 200 O 8 py Ryd( 3p) 0.00356 0.77083 201 O 8 py Ryd( 4p) 0.00017 1.62503 202 O 8 py Ryd( 5p) 0.00002 5.26068 203 O 8 pz Val( 2p) 1.64098 -0.22457 204 O 8 pz Ryd( 3p) 0.00353 0.60452 205 O 8 pz Ryd( 4p) 0.00022 1.51766 206 O 8 pz Ryd( 5p) 0.00003 5.06830 207 O 8 dxy Ryd( 3d) 0.00234 1.91323 208 O 8 dxy Ryd( 4d) 0.00004 7.01750 209 O 8 dxz Ryd( 3d) 0.00353 2.02583 210 O 8 dxz Ryd( 4d) 0.00003 7.08487 211 O 8 dyz Ryd( 3d) 0.00150 1.79510 212 O 8 dyz Ryd( 4d) 0.00002 6.95229 213 O 8 dx2y2 Ryd( 3d) 0.00199 1.96338 214 O 8 dx2y2 Ryd( 4d) 0.00003 7.04040 215 O 8 dz2 Ryd( 3d) 0.00199 1.82575 216 O 8 dz2 Ryd( 4d) 0.00003 6.99128 217 C 9 S Cor( 1S) 1.99931 -10.00698 218 C 9 S Val( 2S) 1.07339 -0.22258 219 C 9 S Ryd( 3S) 0.00078 0.97172 220 C 9 S Ryd( 4S) 0.00010 1.04916 221 C 9 S Ryd( 5S) 0.00000 22.83732 222 C 9 px Val( 2p) 1.16689 -0.07535 223 C 9 px Ryd( 4p) 0.00210 0.57593 224 C 9 px Ryd( 3p) 0.00023 0.38009 225 C 9 px Ryd( 5p) 0.00006 3.26611 226 C 9 py Val( 2p) 1.14356 -0.07267 227 C 9 py Ryd( 4p) 0.00291 0.67679 228 C 9 py Ryd( 3p) 0.00026 0.29722 229 C 9 py Ryd( 5p) 0.00007 3.33728 230 C 9 pz Val( 2p) 1.18686 -0.07907 231 C 9 pz Ryd( 4p) 0.00133 0.54751 232 C 9 pz Ryd( 3p) 0.00020 0.29427 233 C 9 pz Ryd( 5p) 0.00005 3.20389 234 C 9 dxy Ryd( 3d) 0.00106 1.85998 235 C 9 dxy Ryd( 4d) 0.00006 3.05471 236 C 9 dxz Ryd( 3d) 0.00086 1.80379 237 C 9 dxz Ryd( 4d) 0.00009 3.01184 238 C 9 dyz Ryd( 3d) 0.00061 1.70572 239 C 9 dyz Ryd( 4d) 0.00004 2.84554 240 C 9 dx2y2 Ryd( 3d) 0.00089 1.87932 241 C 9 dx2y2 Ryd( 4d) 0.00013 3.09606 242 C 9 dz2 Ryd( 3d) 0.00146 1.88181 243 C 9 dz2 Ryd( 4d) 0.00008 3.06184 244 H 10 S Val( 1S) 0.79549 0.04686 245 H 10 S Ryd( 2S) 0.00108 0.73644 246 H 10 S Ryd( 3S) 0.00015 2.22237 247 H 10 px Ryd( 2p) 0.00023 2.79639 248 H 10 py Ryd( 2p) 0.00013 2.06980 249 H 10 pz Ryd( 2p) 0.00012 2.12216 250 H 11 S Val( 1S) 0.79305 0.04759 251 H 11 S Ryd( 2S) 0.00117 0.75200 252 H 11 S Ryd( 3S) 0.00014 2.16520 253 H 11 px Ryd( 2p) 0.00010 2.04128 254 H 11 py Ryd( 2p) 0.00014 2.08395 255 H 11 pz Ryd( 2p) 0.00025 2.86902 256 H 12 S Val( 1S) 0.80223 0.04610 257 H 12 S Ryd( 2S) 0.00083 0.86639 258 H 12 S Ryd( 3S) 0.00009 1.97213 259 H 12 px Ryd( 2p) 0.00010 2.18339 260 H 12 py Ryd( 2p) 0.00024 2.81089 261 H 12 pz Ryd( 2p) 0.00009 2.03092 262 H 13 S Val( 1S) 0.80192 0.06290 263 H 13 S Ryd( 2S) 0.00090 1.34358 264 H 13 S Ryd( 3S) 0.00015 1.77362 265 H 13 px Ryd( 2p) 0.00011 2.43320 266 H 13 py Ryd( 2p) 0.00040 2.91216 267 H 13 pz Ryd( 2p) 0.00015 2.16804 268 H 14 S Val( 1S) 0.79811 0.06454 269 H 14 S Ryd( 2S) 0.00081 1.09338 270 H 14 S Ryd( 3S) 0.00016 1.98468 271 H 14 px Ryd( 2p) 0.00032 2.60364 272 H 14 py Ryd( 2p) 0.00007 2.59841 273 H 14 pz Ryd( 2p) 0.00027 2.23746 274 H 15 S Val( 1S) 0.80180 0.06282 275 H 15 S Ryd( 2S) 0.00091 1.33791 276 H 15 S Ryd( 3S) 0.00014 1.77631 277 H 15 px Ryd( 2p) 0.00021 2.52976 278 H 15 py Ryd( 2p) 0.00023 2.76765 279 H 15 pz Ryd( 2p) 0.00021 2.21461 280 H 16 S Val( 1S) 0.79366 0.04694 281 H 16 S Ryd( 2S) 0.00130 0.74258 282 H 16 S Ryd( 3S) 0.00014 2.17110 283 H 16 px Ryd( 2p) 0.00011 2.00083 284 H 16 py Ryd( 2p) 0.00015 2.17722 285 H 16 pz Ryd( 2p) 0.00024 2.81585 286 H 17 S Val( 1S) 0.79516 0.04832 287 H 17 S Ryd( 2S) 0.00105 0.67700 288 H 17 S Ryd( 3S) 0.00017 2.29288 289 H 17 px Ryd( 2p) 0.00022 2.69421 290 H 17 py Ryd( 2p) 0.00014 2.18091 291 H 17 pz Ryd( 2p) 0.00013 2.11916 292 H 18 S Val( 1S) 0.80238 0.04616 293 H 18 S Ryd( 2S) 0.00085 0.87189 294 H 18 S Ryd( 3S) 0.00009 1.97198 295 H 18 px Ryd( 2p) 0.00016 2.40062 296 H 18 py Ryd( 2p) 0.00016 2.50348 297 H 18 pz Ryd( 2p) 0.00012 2.12588 298 C 19 S Cor( 1S) 1.99936 -10.11818 299 C 19 S Val( 2S) 1.05420 -0.28202 300 C 19 S Ryd( 3S) 0.00198 0.93036 301 C 19 S Ryd( 4S) 0.00057 1.08363 302 C 19 S Ryd( 5S) 0.00001 23.28028 303 C 19 px Val( 2p) 0.66383 -0.11676 304 C 19 px Ryd( 3p) 0.00732 0.67005 305 C 19 px Ryd( 4p) 0.00036 0.75276 306 C 19 px Ryd( 5p) 0.00005 2.85136 307 C 19 py Val( 2p) 1.09453 -0.06802 308 C 19 py Ryd( 4p) 0.00338 0.58226 309 C 19 py Ryd( 3p) 0.00050 0.57746 310 C 19 py Ryd( 5p) 0.00015 3.20742 311 C 19 pz Val( 2p) 1.01047 -0.07515 312 C 19 pz Ryd( 3p) 0.00493 0.55154 313 C 19 pz Ryd( 4p) 0.00055 0.55294 314 C 19 pz Ryd( 5p) 0.00008 3.17343 315 C 19 dxy Ryd( 3d) 0.00039 1.55598 316 C 19 dxy Ryd( 4d) 0.00012 3.01898 317 C 19 dxz Ryd( 3d) 0.00054 1.59272 318 C 19 dxz Ryd( 4d) 0.00014 3.13554 319 C 19 dyz Ryd( 3d) 0.00066 1.81643 320 C 19 dyz Ryd( 4d) 0.00047 3.43608 321 C 19 dx2y2 Ryd( 3d) 0.00086 1.72586 322 C 19 dx2y2 Ryd( 4d) 0.00019 3.30557 323 C 19 dz2 Ryd( 3d) 0.00084 1.73310 324 C 19 dz2 Ryd( 4d) 0.00020 3.27482 325 C 20 S Cor( 1S) 1.99916 -10.01798 326 C 20 S Val( 2S) 1.08972 -0.25670 327 C 20 S Ryd( 4S) 0.00129 0.96172 328 C 20 S Ryd( 3S) 0.00013 0.61022 329 C 20 S Ryd( 5S) 0.00000 23.34293 330 C 20 px Val( 2p) 1.21771 -0.10309 331 C 20 px Ryd( 4p) 0.00150 0.52189 332 C 20 px Ryd( 3p) 0.00024 0.34238 333 C 20 px Ryd( 5p) 0.00004 3.17932 334 C 20 py Val( 2p) 1.13061 -0.10889 335 C 20 py Ryd( 4p) 0.00164 0.55802 336 C 20 py Ryd( 3p) 0.00028 0.33281 337 C 20 py Ryd( 5p) 0.00012 3.14235 338 C 20 pz Val( 2p) 1.20026 -0.10036 339 C 20 pz Ryd( 4p) 0.00439 0.59415 340 C 20 pz Ryd( 3p) 0.00035 0.33419 341 C 20 pz Ryd( 5p) 0.00003 3.25436 342 C 20 dxy Ryd( 3d) 0.00137 1.58602 343 C 20 dxy Ryd( 4d) 0.00004 3.12890 344 C 20 dxz Ryd( 3d) 0.00138 1.59134 345 C 20 dxz Ryd( 4d) 0.00006 3.13597 346 C 20 dyz Ryd( 3d) 0.00157 1.67681 347 C 20 dyz Ryd( 4d) 0.00012 3.17352 348 C 20 dx2y2 Ryd( 3d) 0.00140 1.57316 349 C 20 dx2y2 Ryd( 4d) 0.00008 3.12632 350 C 20 dz2 Ryd( 3d) 0.00104 1.51597 351 C 20 dz2 Ryd( 4d) 0.00015 3.07265 352 H 21 S Val( 1S) 0.74103 0.05156 353 H 21 S Ryd( 2S) 0.00125 1.13099 354 H 21 S Ryd( 3S) 0.00010 1.75921 355 H 21 px Ryd( 2p) 0.00023 2.61046 356 H 21 py Ryd( 2p) 0.00013 2.23285 357 H 21 pz Ryd( 2p) 0.00010 2.02321 358 H 22 S Val( 1S) 0.77750 0.04184 359 H 22 S Ryd( 2S) 0.00056 0.78284 360 H 22 S Ryd( 3S) 0.00010 2.06591 361 H 22 px Ryd( 2p) 0.00015 2.21670 362 H 22 py Ryd( 2p) 0.00009 2.14640 363 H 22 pz Ryd( 2p) 0.00018 2.62764 364 H 23 S Val( 1S) 0.77922 0.03632 365 H 23 S Ryd( 2S) 0.00110 0.85921 366 H 23 S Ryd( 3S) 0.00010 2.02721 367 H 23 px Ryd( 2p) 0.00013 2.22301 368 H 23 py Ryd( 2p) 0.00016 2.37597 369 H 23 pz Ryd( 2p) 0.00013 2.30966 370 C 24 S Cor( 1S) 1.99916 -10.02026 371 C 24 S Val( 2S) 1.08758 -0.25794 372 C 24 S Ryd( 4S) 0.00136 0.97248 373 C 24 S Ryd( 3S) 0.00015 0.60933 374 C 24 S Ryd( 5S) 0.00000 23.42389 375 C 24 px Val( 2p) 1.20703 -0.10599 376 C 24 px Ryd( 4p) 0.00132 0.55174 377 C 24 px Ryd( 3p) 0.00020 0.46964 378 C 24 px Ryd( 5p) 0.00007 3.15713 379 C 24 py Val( 2p) 1.22926 -0.09990 380 C 24 py Ryd( 4p) 0.00477 0.61416 381 C 24 py Ryd( 3p) 0.00025 0.39056 382 C 24 py Ryd( 5p) 0.00003 3.25687 383 C 24 pz Val( 2p) 1.11764 -0.11355 384 C 24 pz Ryd( 4p) 0.00166 0.55803 385 C 24 pz Ryd( 3p) 0.00036 0.36086 386 C 24 pz Ryd( 5p) 0.00010 3.15456 387 C 24 dxy Ryd( 3d) 0.00119 1.44074 388 C 24 dxy Ryd( 4d) 0.00007 3.10939 389 C 24 dxz Ryd( 3d) 0.00126 1.47137 390 C 24 dxz Ryd( 4d) 0.00009 3.15687 391 C 24 dyz Ryd( 3d) 0.00076 1.52664 392 C 24 dyz Ryd( 4d) 0.00024 3.18109 393 C 24 dx2y2 Ryd( 3d) 0.00170 1.58459 394 C 24 dx2y2 Ryd( 4d) 0.00003 3.24103 395 C 24 dz2 Ryd( 3d) 0.00221 1.65386 396 C 24 dz2 Ryd( 4d) 0.00005 3.27152 397 H 25 S Val( 1S) 0.77708 0.03559 398 H 25 S Ryd( 2S) 0.00103 0.89191 399 H 25 S Ryd( 3S) 0.00009 2.01059 400 H 25 px Ryd( 2p) 0.00012 2.21817 401 H 25 py Ryd( 2p) 0.00014 2.35349 402 H 25 pz Ryd( 2p) 0.00016 2.38635 403 H 26 S Val( 1S) 0.77378 0.04185 404 H 26 S Ryd( 2S) 0.00061 0.80019 405 H 26 S Ryd( 3S) 0.00011 2.11882 406 H 26 px Ryd( 2p) 0.00012 1.99921 407 H 26 py Ryd( 2p) 0.00019 2.70033 408 H 26 pz Ryd( 2p) 0.00011 2.31478 409 H 27 S Val( 1S) 0.74464 0.04682 410 H 27 S Ryd( 2S) 0.00124 1.01466 411 H 27 S Ryd( 3S) 0.00020 2.08126 412 H 27 px Ryd( 2p) 0.00020 2.79030 413 H 27 py Ryd( 2p) 0.00011 2.05789 414 H 27 pz Ryd( 2p) 0.00014 2.08061 415 H 28 S Val( 1S) 0.77695 0.08515 416 H 28 S Ryd( 2S) 0.00097 1.17878 417 H 28 S Ryd( 3S) 0.00021 1.90190 418 H 28 px Ryd( 2p) 0.00029 1.79658 419 H 28 py Ryd( 2p) 0.00150 2.22495 420 H 28 pz Ryd( 2p) 0.00076 2.04341 421 Br 29 S Cor( 1S) 2.00000 -480.68078 422 Br 29 S Cor( 2S) 2.00000 -61.77117 423 Br 29 S Cor( 3S) 1.99999 -11.14153 424 Br 29 S Val( 4S) 1.98162 -0.84606 425 Br 29 S Ryd( 5S) 0.00035 0.23349 426 Br 29 S Ryd( 6S) 0.00002 1.69771 427 Br 29 S Ryd( 7S) 0.00000 14.52293 428 Br 29 S Ryd( 8S) 0.00000 112.57716 429 Br 29 S Ryd( 9S) 0.00000 947.43094 430 Br 29 px Cor( 2p) 2.00000 -46.88211 431 Br 29 px Cor( 3p) 1.99999 -15.77253 432 Br 29 px Val( 4p) 1.74160 -0.24012 433 Br 29 px Ryd( 5p) 0.00052 0.28743 434 Br 29 px Ryd( 6p) 0.00008 0.50609 435 Br 29 px Ryd( 7p) 0.00000 3.63675 436 Br 29 px Ryd( 8p) 0.00000 10.92316 437 Br 29 px Ryd( 9p) 0.00000 285.19484 438 Br 29 py Cor( 2p) 2.00000 -46.88072 439 Br 29 py Cor( 3p) 2.00000 -15.77052 440 Br 29 py Val( 4p) 1.96459 -0.25075 441 Br 29 py Ryd( 5p) 0.00012 0.24382 442 Br 29 py Ryd( 6p) 0.00006 0.43710 443 Br 29 py Ryd( 7p) 0.00000 3.37325 444 Br 29 py Ryd( 8p) 0.00000 10.92842 445 Br 29 py Ryd( 9p) 0.00000 285.19684 446 Br 29 pz Cor( 2p) 2.00000 -46.88058 447 Br 29 pz Cor( 3p) 2.00000 -15.77032 448 Br 29 pz Val( 4p) 1.98797 -0.25170 449 Br 29 pz Ryd( 5p) 0.00006 0.23291 450 Br 29 pz Ryd( 6p) 0.00004 0.41127 451 Br 29 pz Ryd( 7p) 0.00000 3.32301 452 Br 29 pz Ryd( 8p) 0.00000 10.93055 453 Br 29 pz Ryd( 9p) 0.00000 285.19666 454 Br 29 dxy Cor( 3d) 1.99996 -2.55199 455 Br 29 dxy Ryd( 4d) 0.00030 0.63083 456 Br 29 dxy Ryd( 5d) 0.00001 2.32626 457 Br 29 dxy Ryd( 6d) 0.00000 5.93349 458 Br 29 dxz Cor( 3d) 1.99998 -2.55178 459 Br 29 dxz Ryd( 4d) 0.00028 0.59751 460 Br 29 dxz Ryd( 5d) 0.00000 2.30452 461 Br 29 dxz Ryd( 6d) 0.00000 5.93243 462 Br 29 dyz Cor( 3d) 1.99998 -2.54954 463 Br 29 dyz Ryd( 4d) 0.00012 0.44555 464 Br 29 dyz Ryd( 5d) 0.00001 2.21654 465 Br 29 dyz Ryd( 6d) 0.00000 5.93676 466 Br 29 dx2y2 Cor( 3d) 1.99996 -2.55199 467 Br 29 dx2y2 Ryd( 4d) 0.00042 0.68632 468 Br 29 dx2y2 Ryd( 5d) 0.00001 2.33584 469 Br 29 dx2y2 Ryd( 6d) 0.00000 5.93047 470 Br 29 dz2 Cor( 3d) 1.99997 -2.55020 471 Br 29 dz2 Ryd( 4d) 0.00018 0.51390 472 Br 29 dz2 Ryd( 5d) 0.00001 2.23537 473 Br 29 dz2 Ryd( 6d) 0.00000 5.93381 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 7 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom O 8 Population inversion found on atom C 9 Population inversion found on atom C 19 Population inversion found on atom C 20 Population inversion found on atom C 24 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.58456 1.99931 4.57173 0.01352 6.58456 C 2 -0.11432 1.99897 4.09501 0.02034 6.11432 C 3 -0.22815 1.99905 4.20856 0.02054 6.22815 C 4 -0.27431 1.99915 4.25196 0.02320 6.27431 C 5 -0.22809 1.99906 4.20860 0.02043 6.22809 C 6 -0.10713 1.99897 4.08811 0.02006 6.10713 C 7 0.33310 1.99878 3.63222 0.03591 5.66690 O 8 -0.79330 1.99979 6.77115 0.02235 8.79330 C 9 -0.58337 1.99931 4.57069 0.01337 6.58337 H 10 0.20280 0.00000 0.79549 0.00171 0.79720 H 11 0.20514 0.00000 0.79305 0.00181 0.79486 H 12 0.19641 0.00000 0.80223 0.00135 0.80359 H 13 0.19638 0.00000 0.80192 0.00170 0.80362 H 14 0.20026 0.00000 0.79811 0.00163 0.79974 H 15 0.19650 0.00000 0.80180 0.00171 0.80350 H 16 0.20439 0.00000 0.79366 0.00195 0.79561 H 17 0.20314 0.00000 0.79516 0.00170 0.79686 H 18 0.19625 0.00000 0.80238 0.00138 0.80375 C 19 0.15335 1.99936 3.82303 0.02426 5.84665 C 20 -0.65470 1.99916 4.63830 0.01724 6.65470 H 21 0.25716 0.00000 0.74103 0.00181 0.74284 H 22 0.22143 0.00000 0.77750 0.00107 0.77857 H 23 0.21916 0.00000 0.77922 0.00162 0.78084 C 24 -0.65856 1.99916 4.64151 0.01789 6.65856 H 25 0.22138 0.00000 0.77708 0.00154 0.77862 H 26 0.22508 0.00000 0.77378 0.00115 0.77492 H 27 0.25347 0.00000 0.74464 0.00189 0.74653 H 28 0.21932 0.00000 0.77695 0.00373 0.78068 Br 29 -0.67821 27.99982 7.67578 0.00261 35.67821 ======================================================================= * Total * -1.00000 51.98988 73.73063 0.27948 126.00000 Natural Population -------------------------------------------------------- Core 51.98988 ( 99.9805% of 52) Valence 73.73063 ( 99.6360% of 74) Natural Minimal Basis 125.72052 ( 99.7782% of 126) Natural Rydberg Basis 0.27948 ( 0.2218% of 126) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.07)2p( 3.50)4p( 0.01) C 2 [core]2S( 0.90)2p( 3.19)4p( 0.01) C 3 [core]2S( 0.94)2p( 3.27)4p( 0.01) C 4 [core]2S( 0.94)2p( 3.31)4p( 0.02) C 5 [core]2S( 0.94)2p( 3.27)4p( 0.01) C 6 [core]2S( 0.90)2p( 3.19)4p( 0.01) C 7 [core]2S( 0.81)2p( 2.83)4p( 0.02) O 8 [core]2S( 1.71)2p( 5.06)3p( 0.01)3d( 0.01) C 9 [core]2S( 1.07)2p( 3.50)4p( 0.01) H 10 1S( 0.80) H 11 1S( 0.79) H 12 1S( 0.80) H 13 1S( 0.80) H 14 1S( 0.80) H 15 1S( 0.80) H 16 1S( 0.79) H 17 1S( 0.80) H 18 1S( 0.80) C 19 [core]2S( 1.05)2p( 2.77)3p( 0.01) C 20 [core]2S( 1.09)2p( 3.55)3d( 0.01)4p( 0.01) H 21 1S( 0.74) H 22 1S( 0.78) H 23 1S( 0.78) C 24 [core]2S( 1.09)2p( 3.55)3d( 0.01)4p( 0.01) H 25 1S( 0.78) H 26 1S( 0.77) H 27 1S( 0.74) H 28 1S( 0.78) Br 29 [core]4S( 1.98)4p( 5.69) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 122.04097 3.95903 26 28 0 9 4 4 0.45 2(2) 1.90 122.04097 3.95903 26 28 0 9 4 4 0.45 3(1) 1.80 122.32430 3.67570 26 29 0 8 3 4 0.45 4(2) 1.80 122.32430 3.67570 26 29 0 8 3 4 0.45 5(1) 1.70 123.65948 2.34052 26 31 0 6 1 4 0.41 6(2) 1.70 123.62418 2.37582 26 31 0 6 1 4 0.43 7(3) 1.70 123.59997 2.40003 26 31 0 6 1 4 0.45 8(4) 1.70 123.65948 2.34052 26 31 0 6 1 4 0.41 9(1) 1.60 123.09402 2.90598 26 29 0 8 1 4 0.41 10(2) 1.60 123.05865 2.94135 26 29 0 8 1 4 0.43 11(3) 1.60 123.03452 2.96548 26 29 0 8 1 4 0.45 12(4) 1.60 123.09402 2.90598 26 29 0 8 1 4 0.41 13(1) 1.50 123.55567 2.44433 26 30 0 7 0 4 0.43 14(2) 1.50 123.09402 2.90598 26 29 0 8 1 4 0.41 15(3) 1.50 123.55567 2.44433 26 30 0 7 0 4 0.43 16(4) 1.50 123.52896 2.47104 26 30 0 7 0 4 0.45 17(5) 1.50 123.09402 2.90598 26 29 0 8 1 4 0.41 18(6) 1.50 123.55567 2.44433 26 30 0 7 0 4 0.43 19(7) 1.50 123.52896 2.47104 26 30 0 7 0 4 0.45 20(8) 1.50 123.09402 2.90598 26 29 0 8 1 4 0.41 21(9) 1.50 123.55567 2.44433 26 30 0 7 0 4 0.43 22(1) 1.70 123.65948 2.34052 26 31 0 6 1 4 0.41 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 7 -------------------------------------------------------- Core 51.98988 ( 99.981% of 52) Valence Lewis 71.66960 ( 96.851% of 74) ================== ============================ Total Lewis 123.65948 ( 98.142% of 126) ----------------------------------------------------- Valence non-Lewis 2.15448 ( 1.710% of 126) Rydberg non-Lewis 0.18604 ( 0.148% of 126) ================== ============================ Total non-Lewis 2.34052 ( 1.858% of 126) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98229) BD ( 1) C 1 - C 2 ( 49.54%) 0.7039* C 1 s( 30.74%)p 2.25( 69.17%)d 0.00( 0.10%) 0.0003 0.5541 0.0171 -0.0032 0.0003 -0.1651 0.0064 0.0026 0.0000 -0.8077 0.0086 0.0143 -0.0001 -0.1077 0.0042 0.0022 -0.0002 0.0115 -0.0009 0.0023 -0.0004 0.0074 -0.0006 -0.0238 0.0004 -0.0151 0.0008 ( 50.46%) 0.7103* C 2 s( 31.00%)p 2.22( 68.95%)d 0.00( 0.05%) -0.0001 0.5568 0.0033 -0.0013 -0.0011 0.1733 0.0052 -0.0023 -0.0007 0.8058 -0.0079 -0.0079 -0.0019 0.1000 0.0022 -0.0005 -0.0003 0.0015 0.0057 0.0092 -0.0061 0.0013 0.0035 -0.0103 -0.0091 -0.0103 -0.0025 2. (1.97977) BD ( 1) C 1 - H 16 ( 60.28%) 0.7764* C 1 s( 22.96%)p 3.35( 76.95%)d 0.00( 0.09%) -0.0001 0.4791 -0.0044 0.0021 -0.0001 0.0197 -0.0031 -0.0015 -0.0022 0.2106 -0.0112 0.0044 -0.0007 0.8512 0.0059 0.0039 0.0009 -0.0002 -0.0005 0.0010 0.0001 0.0096 0.0009 -0.0014 0.0010 0.0279 0.0022 ( 39.72%) 0.6302* H 16 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0025 0.0000 -0.0010 -0.0037 -0.0152 3. (1.97954) BD ( 1) C 1 - H 17 ( 60.18%) 0.7758* C 1 s( 23.10%)p 3.32( 76.81%)d 0.00( 0.09%) -0.0001 0.4806 -0.0031 -0.0002 -0.0004 0.7775 0.0039 -0.0016 0.0011 0.2158 -0.0115 0.0038 -0.0006 -0.3417 -0.0056 -0.0043 -0.0023 0.0079 0.0017 -0.0188 -0.0008 -0.0048 -0.0005 0.0198 0.0017 -0.0077 -0.0003 ( 39.82%) 0.6310* H 17 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0020 -0.0001 -0.0137 -0.0041 0.0054 4. (1.98935) BD ( 1) C 1 - H 18 ( 59.84%) 0.7735* C 1 s( 23.20%)p 3.31( 76.72%)d 0.00( 0.08%) 0.0001 -0.4816 0.0077 -0.0014 -0.0002 0.6055 0.0118 0.0010 -0.0005 -0.5044 0.0106 -0.0080 0.0013 0.3817 0.0078 0.0013 -0.0005 0.0168 0.0039 -0.0181 -0.0003 0.0108 0.0023 -0.0063 -0.0010 0.0060 -0.0002 ( 40.16%) 0.6338* H 18 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0008 -0.0004 -0.0109 0.0087 -0.0068 5. (1.97387) BD ( 1) C 2 - C 3 ( 50.50%) 0.7106* C 2 s( 35.51%)p 1.81( 64.42%)d 0.00( 0.08%) -0.0001 0.5958 0.0111 0.0015 0.0002 -0.6457 0.0162 0.0031 -0.0003 -0.2209 -0.0140 0.0031 0.0002 -0.4216 0.0121 0.0014 -0.0004 0.0110 0.0044 0.0191 0.0057 0.0064 0.0034 0.0050 0.0100 -0.0072 0.0029 ( 49.50%) 0.7036* C 3 s( 36.29%)p 1.75( 63.60%)d 0.00( 0.10%) 0.0001 0.6024 -0.0063 0.0024 0.0008 0.6341 -0.0079 -0.0127 0.0021 0.2420 -0.0345 -0.0004 -0.0023 0.4169 -0.0039 -0.0088 0.0018 0.0035 0.0067 0.0275 0.0014 0.0015 0.0048 0.0081 0.0070 -0.0085 0.0028 6. (1.71627) BD ( 2) C 2 - C 3 ( 50.82%) 0.7129* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0059 0.0026 0.0000 0.0001 -0.5550 -0.0073 -0.0098 -0.0014 0.0203 0.0017 -0.0008 0.0000 0.8310 0.0081 0.0170 0.0030 0.0083 0.0001 -0.0035 -0.0032 -0.0132 -0.0005 0.0038 0.0044 -0.0073 -0.0065 ( 49.18%) 0.7013* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0003 -0.0005 0.0004 0.0001 -0.5555 -0.0142 -0.0096 -0.0024 0.0240 -0.0005 0.0004 0.0001 0.8304 0.0202 0.0167 0.0032 0.0017 -0.0002 0.0071 0.0016 -0.0020 0.0007 -0.0082 -0.0019 0.0137 0.0039 7. (1.97088) BD ( 1) C 2 - C 7 ( 50.88%) 0.7133* C 2 s( 33.37%)p 1.99( 66.56%)d 0.00( 0.08%) -0.0000 0.5776 -0.0102 -0.0006 0.0009 0.4936 -0.0067 -0.0069 -0.0005 -0.5485 -0.0143 0.0116 0.0012 0.3472 -0.0073 -0.0035 -0.0000 -0.0149 -0.0093 0.0123 0.0015 -0.0117 -0.0061 -0.0073 0.0015 -0.0092 0.0004 ( 49.12%) 0.7009* C 7 s( 35.71%)p 1.80( 64.23%)d 0.00( 0.06%) -0.0000 0.5974 -0.0131 -0.0028 0.0001 -0.4367 -0.0141 0.0035 0.0011 0.5773 -0.0069 -0.0011 -0.0018 -0.3433 -0.0124 0.0043 0.0004 -0.0156 0.0048 0.0094 0.0015 -0.0123 0.0022 -0.0034 -0.0021 -0.0062 -0.0027 8. (1.97640) BD ( 1) C 3 - C 4 ( 50.28%) 0.7091* C 3 s( 35.90%)p 1.78( 63.99%)d 0.00( 0.11%) -0.0000 0.5989 -0.0161 -0.0030 -0.0004 -0.2024 0.0366 -0.0024 0.0012 -0.7642 0.0094 0.0121 -0.0009 -0.1134 0.0239 -0.0019 0.0007 0.0040 0.0053 0.0121 -0.0069 0.0008 0.0035 -0.0217 -0.0051 -0.0186 0.0003 ( 49.72%) 0.7051* C 4 s( 35.69%)p 1.80( 64.19%)d 0.00( 0.11%) 0.0001 0.5973 -0.0132 -0.0003 -0.0001 0.1551 0.0283 0.0082 0.0019 0.7805 -0.0357 0.0099 0.0016 0.0772 0.0202 0.0052 0.0012 0.0121 0.0029 0.0153 -0.0086 0.0062 0.0019 -0.0168 -0.0072 -0.0174 -0.0002 9. (1.97908) BD ( 1) C 3 - H 15 ( 59.95%) 0.7743* C 3 s( 27.69%)p 2.61( 72.27%)d 0.00( 0.04%) -0.0004 0.5258 0.0192 0.0007 -0.0005 -0.4963 -0.0023 -0.0007 0.0011 0.5951 0.0124 -0.0022 -0.0027 -0.3494 -0.0021 -0.0006 0.0009 -0.0115 -0.0097 0.0077 0.0027 -0.0082 -0.0066 -0.0027 -0.0005 -0.0050 -0.0012 ( 40.05%) 0.6328* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0021 0.0009 0.0117 -0.0148 0.0082 10. (1.97636) BD ( 1) C 4 - C 5 ( 49.73%) 0.7052* C 4 s( 35.60%)p 1.81( 64.29%)d 0.00( 0.11%) 0.0001 0.5965 -0.0134 -0.0003 -0.0002 0.4514 0.0100 0.0111 0.0022 -0.5771 0.0489 -0.0035 -0.0002 0.3216 0.0050 0.0076 0.0015 -0.0132 -0.0089 0.0242 -0.0045 -0.0101 -0.0057 -0.0016 -0.0001 -0.0119 0.0024 ( 50.27%) 0.7090* C 5 s( 35.83%)p 1.79( 64.06%)d 0.00( 0.11%) -0.0000 0.5984 -0.0161 -0.0030 -0.0004 -0.4861 0.0352 0.0031 0.0006 0.5317 0.0147 -0.0118 0.0013 -0.3457 0.0231 0.0025 0.0003 -0.0136 -0.0081 0.0185 -0.0024 -0.0109 -0.0051 -0.0112 0.0030 -0.0146 0.0032 11. (1.98003) BD ( 1) C 4 - H 14 ( 60.09%) 0.7752* C 4 s( 28.60%)p 2.50( 71.36%)d 0.00( 0.04%) 0.0004 -0.5343 -0.0224 -0.0005 -0.0003 0.6786 0.0089 0.0006 -0.0022 0.2290 0.0032 0.0002 -0.0007 0.4478 0.0059 0.0004 -0.0014 -0.0066 -0.0045 -0.0112 -0.0076 -0.0046 -0.0030 -0.0098 -0.0062 -0.0000 0.0002 ( 39.91%) 0.6317* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 -0.0011 -0.0160 -0.0054 -0.0105 12. (1.97406) BD ( 1) C 5 - C 6 ( 49.46%) 0.7033* C 5 s( 36.32%)p 1.75( 63.57%)d 0.00( 0.10%) 0.0000 0.6026 -0.0059 0.0025 0.0009 0.6460 -0.0208 -0.0111 0.0011 0.1895 0.0246 -0.0079 0.0035 0.4255 -0.0149 -0.0073 0.0008 0.0120 0.0020 0.0244 0.0032 0.0070 0.0018 0.0032 0.0097 -0.0102 0.0039 ( 50.54%) 0.7109* C 6 s( 35.60%)p 1.81( 64.32%)d 0.00( 0.08%) -0.0001 0.5966 0.0109 0.0015 0.0001 -0.6439 0.0081 0.0048 0.0000 -0.2136 0.0224 -0.0005 -0.0004 -0.4270 0.0048 0.0030 -0.0000 0.0034 0.0065 0.0217 0.0050 0.0021 0.0046 0.0089 0.0089 -0.0053 0.0025 13. (1.72288) BD ( 2) C 5 - C 6 ( 49.53%) 0.7038* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0010 -0.0002 0.0005 0.0000 -0.5562 -0.0147 -0.0101 -0.0023 0.0298 0.0010 0.0012 -0.0000 0.8297 0.0211 0.0169 0.0030 -0.0058 -0.0009 0.0055 0.0017 0.0094 0.0017 -0.0068 -0.0020 0.0104 0.0036 ( 50.47%) 0.7104* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0007 0.0002 0.0002 0.0001 -0.5586 -0.0062 -0.0129 -0.0021 0.0299 -0.0011 0.0014 0.0002 0.8283 0.0085 0.0179 0.0032 -0.0053 0.0022 -0.0059 -0.0028 0.0063 -0.0032 0.0073 0.0036 -0.0135 -0.0059 14. (1.97920) BD ( 1) C 5 - H 13 ( 59.95%) 0.7743* C 5 s( 27.72%)p 2.61( 72.23%)d 0.00( 0.04%) 0.0004 -0.5262 -0.0188 -0.0007 0.0005 0.1858 -0.0032 0.0015 0.0001 0.8237 0.0118 -0.0015 -0.0030 0.0955 -0.0025 0.0013 0.0001 -0.0059 -0.0050 -0.0018 0.0025 -0.0028 -0.0028 0.0130 0.0094 0.0086 0.0045 ( 40.05%) 0.6329* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0021 -0.0009 -0.0040 -0.0201 -0.0019 15. (1.97134) BD ( 1) C 6 - C 7 ( 50.88%) 0.7133* C 6 s( 33.29%)p 2.00( 66.63%)d 0.00( 0.08%) -0.0000 0.5769 -0.0103 -0.0007 0.0010 0.2030 -0.0131 -0.0009 0.0000 0.7829 0.0080 -0.0144 -0.0014 0.1081 -0.0097 0.0000 0.0002 0.0058 0.0060 0.0051 -0.0038 0.0022 0.0035 -0.0199 -0.0076 -0.0142 -0.0029 ( 49.12%) 0.7008* C 7 s( 35.77%)p 1.79( 64.18%)d 0.00( 0.06%) 0.0000 0.5979 -0.0128 -0.0014 -0.0000 -0.1549 -0.0166 0.0027 0.0002 -0.7820 -0.0028 0.0034 0.0023 -0.0760 -0.0100 0.0030 -0.0002 0.0079 -0.0031 0.0008 0.0040 0.0045 -0.0020 -0.0177 0.0029 -0.0116 -0.0014 16. (1.98219) BD ( 1) C 6 - C 9 ( 50.47%) 0.7104* C 6 s( 30.99%)p 2.23( 68.96%)d 0.00( 0.05%) -0.0001 0.5567 0.0036 -0.0013 -0.0009 0.4808 0.0008 -0.0054 -0.0016 -0.5826 0.0083 0.0066 0.0015 0.3448 0.0002 -0.0034 -0.0011 -0.0051 -0.0110 0.0123 -0.0004 -0.0049 -0.0071 -0.0055 0.0008 -0.0084 0.0010 ( 49.53%) 0.7037* C 9 s( 30.70%)p 2.25( 69.20%)d 0.00( 0.10%) 0.0003 0.5538 0.0168 -0.0035 0.0003 -0.4795 0.0096 0.0082 0.0001 0.5832 -0.0030 -0.0104 -0.0002 -0.3488 0.0059 0.0066 -0.0001 -0.0216 0.0005 0.0141 -0.0008 -0.0158 0.0005 -0.0033 -0.0004 -0.0075 0.0003 17. (1.99157) BD ( 1) C 7 - O 8 ( 35.60%) 0.5967* C 7 s( 28.07%)p 2.56( 71.85%)d 0.00( 0.08%) 0.0000 -0.5280 -0.0439 -0.0003 0.0003 -0.7244 0.0349 0.0107 0.0036 -0.2241 0.0141 0.0037 0.0016 -0.3751 0.0361 0.0070 0.0009 -0.0094 0.0052 -0.0193 0.0068 -0.0049 0.0035 -0.0120 0.0089 0.0055 -0.0007 ( 64.40%) 0.8025* O 8 s( 37.89%)p 1.63( 61.80%)d 0.01( 0.31%) -0.0000 -0.6155 -0.0066 0.0043 0.0004 0.5732 -0.0207 -0.0016 -0.0027 0.2220 -0.0066 0.0001 -0.0009 0.4895 -0.0035 0.0052 -0.0024 -0.0201 -0.0017 -0.0429 -0.0026 -0.0159 -0.0010 -0.0241 -0.0024 -0.0027 0.0009 18. (1.88999) BD ( 2) C 7 - O 8 ( 22.70%) 0.4765* C 7 s( 0.48%)p99.99( 99.40%)d 0.25( 0.12%) 0.0005 0.0591 -0.0100 0.0344 -0.0018 -0.5063 -0.0355 0.0219 -0.0055 0.0634 -0.0076 0.0106 -0.0012 0.8553 -0.0027 0.0103 0.0066 -0.0041 -0.0011 0.0086 -0.0077 0.0087 -0.0029 -0.0161 0.0048 0.0257 -0.0055 ( 77.30%) 0.8792* O 8 s( 0.33%)p99.99( 99.50%)d 0.52( 0.17%) -0.0004 -0.0560 -0.0108 0.0017 -0.0004 -0.6906 0.0035 0.0087 -0.0001 0.0451 0.0017 0.0032 0.0001 0.7183 -0.0068 0.0039 0.0018 0.0074 0.0003 -0.0029 -0.0005 -0.0104 0.0002 0.0203 0.0012 -0.0334 -0.0009 19. (1.97837) BD ( 1) C 9 - H 10 ( 60.15%) 0.7756* C 9 s( 23.01%)p 3.34( 76.90%)d 0.00( 0.09%) -0.0001 0.4797 -0.0036 0.0003 -0.0004 0.8133 -0.0007 0.0011 0.0010 0.0184 0.0094 -0.0054 -0.0002 -0.3270 -0.0092 -0.0031 -0.0024 0.0034 0.0001 -0.0196 -0.0010 -0.0008 0.0002 0.0210 0.0019 -0.0083 -0.0004 ( 39.85%) 0.6313* H 10 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0019 -0.0001 -0.0143 -0.0003 0.0050 20. (1.98004) BD ( 1) C 9 - H 11 ( 60.30%) 0.7765* C 9 s( 23.01%)p 3.34( 76.90%)d 0.00( 0.09%) -0.0001 0.4797 -0.0039 0.0019 -0.0001 0.0633 -0.0076 0.0005 -0.0024 0.1157 0.0104 -0.0032 -0.0000 0.8668 0.0020 0.0051 0.0009 0.0003 0.0012 0.0024 -0.0000 0.0086 0.0010 -0.0014 0.0003 0.0282 0.0022 ( 39.70%) 0.6301* H 11 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0023 0.0000 -0.0017 -0.0025 -0.0152 21. (1.98944) BD ( 1) C 9 - H 12 ( 59.84%) 0.7736* C 9 s( 23.28%)p 3.29( 76.64%)d 0.00( 0.08%) 0.0001 -0.4824 0.0073 -0.0013 -0.0002 0.3210 0.0147 -0.0026 0.0001 0.8027 -0.0017 0.0070 -0.0013 0.1363 0.0098 -0.0018 -0.0001 -0.0179 -0.0028 -0.0065 0.0019 -0.0082 -0.0014 0.0138 0.0030 0.0131 0.0011 ( 40.16%) 0.6337* H 12 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0007 -0.0004 -0.0059 -0.0142 -0.0025 22. (1.99137) BD ( 1) C 19 - C 20 ( 49.57%) 0.7041* C 19 s( 34.38%)p 1.91( 65.53%)d 0.00( 0.09%) 0.0001 0.5862 -0.0110 -0.0055 0.0000 0.2025 -0.0124 -0.0011 -0.0011 0.6918 -0.0143 -0.0045 -0.0002 0.3672 -0.0234 -0.0026 -0.0020 0.0097 0.0013 0.0065 -0.0010 0.0169 0.0037 -0.0205 0.0020 -0.0074 -0.0004 ( 50.43%) 0.7101* C 20 s( 30.88%)p 2.23( 68.95%)d 0.01( 0.17%) 0.0002 0.5552 0.0232 0.0002 0.0001 -0.1679 0.0009 0.0046 0.0006 -0.7212 0.0212 0.0116 -0.0005 -0.3747 0.0075 0.0079 -0.0003 0.0141 -0.0002 0.0077 -0.0003 0.0283 -0.0002 -0.0244 0.0006 -0.0084 0.0004 23. (1.99123) BD ( 1) C 19 - C 24 ( 49.35%) 0.7025* C 19 s( 34.31%)p 1.91( 65.60%)d 0.00( 0.09%) 0.0001 0.5856 -0.0107 -0.0063 -0.0000 -0.2548 0.0066 0.0034 0.0005 -0.0126 0.0152 0.0016 0.0021 -0.7681 0.0258 0.0037 0.0010 -0.0013 0.0004 0.0162 -0.0000 -0.0029 0.0023 0.0005 0.0032 0.0253 0.0016 ( 50.65%) 0.7117* C 24 s( 31.01%)p 2.22( 68.81%)d 0.01( 0.18%) 0.0002 0.5564 0.0228 0.0005 0.0001 0.2930 -0.0118 -0.0025 0.0004 -0.0033 0.0038 -0.0012 -0.0001 0.7756 -0.0203 -0.0126 0.0008 0.0002 0.0002 0.0223 0.0002 0.0008 0.0002 0.0043 0.0001 0.0353 0.0001 24. (1.97753) BD ( 1) C 19 - H 28 ( 61.22%) 0.7824* C 19 s( 30.61%)p 2.27( 69.35%)d 0.00( 0.04%) 0.0002 -0.5530 -0.0114 -0.0121 -0.0002 0.0868 -0.0000 -0.0057 -0.0009 0.6877 -0.0002 0.0075 0.0065 -0.4613 -0.0000 -0.0066 -0.0035 -0.0029 0.0008 0.0038 0.0002 0.0148 0.0056 0.0087 0.0037 0.0030 0.0002 ( 38.78%) 0.6228* H 28 s( 99.76%)p 0.00( 0.24%) -0.9988 -0.0027 0.0006 -0.0042 -0.0400 0.0272 25. (1.97530) BD ( 1) C 19 -Br 29 ( 17.80%) 0.4219* C 19 s( 0.97%)p99.99( 98.96%)d 0.07( 0.07%) 0.0000 -0.0842 -0.0486 0.0142 0.0023 -0.9348 -0.0945 0.0195 0.0084 0.2137 0.0172 -0.0050 -0.0028 0.2440 0.0273 -0.0041 -0.0016 0.0121 -0.0008 0.0092 -0.0024 -0.0015 0.0011 -0.0178 0.0043 0.0115 -0.0015 ( 82.20%) 0.9066*Br 29 s( 5.55%)p17.01( 94.42%)d 0.01( 0.03%) -0.0000 -0.0000 -0.0001 -0.2356 0.0029 0.0007 0.0004 -0.0001 -0.0000 0.0000 0.0001 0.9028 -0.0092 0.0014 -0.0003 -0.0002 -0.0000 -0.0000 -0.0000 -0.3198 0.0044 0.0004 0.0001 0.0001 0.0000 -0.0000 -0.0000 -0.1636 0.0010 -0.0007 0.0001 0.0000 0.0000 -0.0000 0.0094 0.0002 0.0000 0.0000 0.0040 0.0003 0.0000 0.0000 -0.0018 0.0003 -0.0000 -0.0000 -0.0109 -0.0002 -0.0000 -0.0000 0.0078 0.0003 0.0000 26. (1.94675) BD ( 1) C 20 - H 21 ( 62.38%) 0.7898* C 20 s( 22.59%)p 3.42( 77.29%)d 0.01( 0.13%) 0.0002 -0.4752 0.0067 0.0029 0.0003 0.7388 0.0114 -0.0024 0.0005 -0.4286 0.0055 -0.0037 -0.0011 -0.2077 0.0089 -0.0030 -0.0003 0.0214 0.0006 0.0080 0.0019 -0.0024 -0.0011 -0.0217 -0.0007 0.0156 0.0013 ( 37.62%) 0.6134* H 21 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0027 -0.0002 -0.0129 0.0038 0.0036 27. (1.98296) BD ( 1) C 20 - H 22 ( 60.98%) 0.7809* C 20 s( 23.42%)p 3.27( 76.48%)d 0.00( 0.10%) -0.0003 0.4839 -0.0040 0.0027 0.0001 0.4505 0.0034 0.0034 0.0005 -0.1180 -0.0169 0.0019 -0.0005 0.7399 0.0094 0.0050 -0.0008 -0.0070 -0.0006 0.0229 0.0026 -0.0124 -0.0002 0.0035 0.0025 0.0168 0.0028 ( 39.02%) 0.6247* H 22 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0003 0.0001 -0.0073 0.0026 -0.0111 28. (1.97646) BD ( 1) C 20 - H 23 ( 60.85%) 0.7801* C 20 s( 23.16%)p 3.31( 76.73%)d 0.00( 0.11%) -0.0001 0.4811 -0.0110 0.0005 0.0000 0.4704 -0.0028 0.0034 0.0004 0.5278 -0.0082 0.0051 -0.0008 -0.5167 -0.0200 -0.0011 0.0003 0.0156 0.0009 -0.0198 -0.0023 -0.0195 -0.0034 -0.0005 0.0000 0.0091 -0.0019 ( 39.15%) 0.6257* H 23 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0018 0.0002 -0.0078 -0.0085 0.0080 29. (1.97694) BD ( 1) C 24 - H 25 ( 60.97%) 0.7809* C 24 s( 23.06%)p 3.33( 76.83%)d 0.00( 0.11%) -0.0001 0.4801 -0.0117 0.0022 0.0001 0.4404 0.0105 0.0021 0.0001 0.5627 0.0142 0.0038 -0.0013 -0.5071 0.0127 -0.0075 0.0010 0.0232 0.0007 -0.0134 -0.0030 -0.0172 -0.0042 -0.0059 0.0001 -0.0053 -0.0012 ( 39.03%) 0.6247* H 25 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0019 0.0002 -0.0070 -0.0087 0.0083 30. (1.98109) BD ( 1) C 24 - H 26 ( 61.14%) 0.7819* C 24 s( 23.26%)p 3.30( 76.64%)d 0.00( 0.10%) 0.0003 -0.4822 0.0044 -0.0030 -0.0000 -0.0586 -0.0031 -0.0012 -0.0010 0.7908 0.0170 0.0043 -0.0003 0.3704 -0.0089 0.0055 -0.0008 0.0047 0.0002 0.0010 0.0007 -0.0151 -0.0042 0.0254 0.0023 0.0112 0.0017 ( 38.86%) 0.6234* H 26 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0005 -0.0001 0.0016 -0.0121 -0.0050 31. (1.94300) BD ( 1) C 24 - H 27 ( 62.17%) 0.7885* C 24 s( 22.71%)p 3.40( 77.16%)d 0.01( 0.13%) 0.0001 -0.4765 0.0056 0.0055 0.0003 0.8454 0.0034 -0.0044 0.0018 -0.2371 -0.0058 -0.0017 -0.0007 0.0201 -0.0157 0.0055 0.0005 0.0172 0.0005 0.0092 -0.0012 -0.0027 0.0005 -0.0249 -0.0018 0.0179 0.0005 ( 37.83%) 0.6151* H 27 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0027 -0.0000 -0.0123 0.0031 0.0003 32. (1.99930) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0003 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 33. (1.99897) CR ( 1) C 2 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 34. (1.99906) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 35. (1.99915) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0003 -0.0000 -0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 36. (1.99906) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 37. (1.99897) CR ( 1) C 6 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 38. (1.99878) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 0.0000 0.0003 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0004 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 39. (1.99979) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 40. (1.99931) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 41. (1.99936) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 42. (1.99916) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0003 -0.0000 -0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.99915) CR ( 1) C 24 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0003 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 44. (2.00000) CR ( 1)Br 29 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 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 45. (2.00000) CR ( 2)Br 29 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 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 46. (1.99999) CR ( 3)Br 29 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 0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 47. (2.00000) CR ( 4)Br 29 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 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 48. (1.99999) CR ( 5)Br 29 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 1.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 49. (2.00000) CR ( 6)Br 29 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 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 50. (2.00000) CR ( 7)Br 29 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 -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 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 51. (2.00000) CR ( 8)Br 29 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 -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 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 52. (2.00000) CR ( 9)Br 29 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 -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 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 53. (1.99996) CR (10)Br 29 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 -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 54. (1.99998) CR (11)Br 29 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 -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 55. (1.99998) CR (12)Br 29 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 -0.0000 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 56. (1.99996) CR (13)Br 29 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -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 57. (1.99997) CR (14)Br 29 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 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 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 58. (1.08524) LP ( 1) C 4 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0008 0.0008 0.0006 0.0002 -0.5563 -0.0196 0.0100 -0.0005 0.0280 0.0012 -0.0009 -0.0000 0.8295 0.0296 -0.0157 0.0010 -0.0011 -0.0008 0.0022 0.0030 0.0017 0.0018 -0.0031 -0.0033 0.0050 0.0055 59. (1.96373) LP ( 1) O 8 s( 61.07%)p 0.64( 38.88%)d 0.00( 0.05%) -0.0002 0.7815 -0.0042 0.0024 0.0002 0.3801 -0.0081 -0.0035 0.0018 0.2777 -0.0011 -0.0002 0.0007 0.4087 0.0058 0.0062 0.0015 -0.0094 -0.0002 -0.0182 -0.0003 -0.0091 0.0002 -0.0021 -0.0008 -0.0043 0.0009 60. (1.92298) LP ( 2) O 8 s( 0.69%)p99.99( 99.13%)d 0.26( 0.18%) 0.0000 0.0831 -0.0021 0.0007 0.0000 0.2167 0.0021 0.0015 -0.0003 -0.9325 -0.0079 0.0003 0.0006 0.2733 0.0038 0.0016 -0.0000 0.0278 -0.0021 -0.0141 0.0009 0.0200 -0.0013 -0.0176 0.0012 -0.0103 0.0006 61. (1.99907) LP ( 1)Br 29 s( 93.13%)p 0.07( 6.87%)d 0.00( 0.00%) -0.0000 0.0000 -0.0000 0.9650 0.0008 0.0002 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.2380 -0.0012 -0.0010 0.0002 0.0001 0.0000 -0.0000 -0.0000 0.0166 0.0011 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.1084 -0.0002 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0001 -0.0005 -0.0001 0.0000 0.0003 -0.0003 -0.0001 -0.0000 -0.0002 0.0002 -0.0000 -0.0000 -0.0007 0.0008 0.0001 0.0000 0.0002 -0.0005 -0.0001 62. (1.99724) LP ( 2)Br 29 s( 1.32%)p74.86( 98.68%)d 0.00( 0.00%) -0.0000 -0.0000 -0.0000 0.1148 0.0009 -0.0002 0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.1516 -0.0011 -0.0001 0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.8021 -0.0027 0.0001 -0.0002 -0.0001 -0.0000 -0.0000 -0.0000 0.5660 0.0021 0.0001 0.0001 0.0001 -0.0000 0.0000 0.0027 -0.0004 -0.0001 -0.0000 -0.0017 0.0001 0.0001 0.0000 0.0004 -0.0001 -0.0000 -0.0000 0.0011 -0.0000 -0.0001 0.0000 0.0008 -0.0002 -0.0000 63. (1.99581) LP ( 3)Br 29 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 -0.0000 0.0013 0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.3240 0.0009 -0.0001 0.0001 0.0000 0.0000 -0.0000 -0.0000 0.5039 0.0014 -0.0001 0.0001 0.0000 0.0000 -0.0000 -0.0000 0.8007 0.0023 -0.0001 0.0001 0.0001 0.0000 0.0000 -0.0012 0.0001 0.0000 0.0000 -0.0019 0.0002 0.0001 -0.0000 0.0007 -0.0001 -0.0000 0.0000 -0.0011 0.0001 0.0000 0.0000 0.0011 -0.0001 -0.0000 64. (0.00443) RY*( 1) C 1 s( 0.43%)p99.99( 96.72%)d 6.69( 2.86%) 0.0000 -0.0013 0.0558 -0.0330 -0.0085 -0.0078 0.7702 -0.0240 -0.0281 0.0069 -0.2971 -0.0044 0.0260 -0.0050 0.5321 0.0018 -0.0200 0.0100 0.0937 0.0779 -0.0413 0.0086 0.0712 0.0667 0.0046 -0.0151 0.0455 65. (0.00109) RY*( 2) C 1 s( 12.17%)p 5.45( 66.41%)d 1.76( 21.42%) 0.0000 0.0048 0.3486 0.0048 -0.0119 -0.0088 0.4472 -0.0979 0.0998 0.0093 0.2732 -0.1420 -0.0406 0.0148 -0.5503 -0.1524 -0.1468 0.1755 0.1232 -0.0410 -0.0626 -0.3674 -0.0300 0.0664 0.0687 -0.0756 -0.1092 66. (0.00096) RY*( 3) C 1 s( 25.82%)p 2.52( 65.13%)d 0.35( 9.05%) 0.0000 0.0078 0.4535 0.2288 0.0083 0.0075 -0.0467 0.0660 -0.0880 0.0229 0.6820 -0.0224 -0.0655 -0.0062 0.3988 0.0637 0.0586 -0.1741 0.1011 -0.0018 0.0341 0.1103 0.1278 -0.1113 0.0531 0.0533 0.0478 67. (0.00041) RY*( 4) C 1 s( 21.12%)p 1.34( 28.22%)d 2.40( 50.67%) -0.0000 0.0002 0.4435 -0.1179 0.0238 -0.0006 -0.2143 -0.0046 -0.1312 -0.0215 -0.3413 -0.1832 -0.2309 -0.0010 0.0094 0.0904 -0.0834 -0.3567 0.1094 0.0251 0.0714 -0.1918 0.1200 0.4167 -0.2741 0.2110 -0.1312 68. (0.00024) RY*( 5) C 1 s( 2.43%)p19.79( 48.14%)d20.32( 49.43%) 0.0000 -0.0043 0.0568 0.1371 -0.0479 0.0171 0.0099 0.4281 -0.0864 0.0012 -0.0239 0.2024 0.1897 0.0103 -0.1093 0.4355 -0.1051 -0.1221 -0.1009 0.4696 -0.3358 -0.2378 0.0092 -0.0143 -0.0599 -0.2574 0.0963 69. (0.00020) RY*( 6) C 1 s( 0.03%)p99.99( 42.27%)d99.99( 57.69%) 0.0000 0.0004 0.0071 -0.0102 0.0138 -0.0072 -0.1147 -0.3850 0.2010 0.0011 0.1608 -0.0126 -0.2138 0.0062 0.2406 0.2963 -0.0589 0.4674 -0.3235 0.0671 -0.0888 -0.1071 -0.0823 0.3846 -0.1836 -0.1886 0.0768 70. (0.00015) RY*( 7) C 1 s( 1.32%)p31.25( 41.39%)d43.25( 57.28%) 0.0000 -0.0022 0.0857 -0.0685 -0.0346 -0.0021 -0.1799 -0.3619 0.0302 0.0045 -0.1180 0.0890 0.4151 0.0119 0.1316 0.1680 -0.0992 -0.0907 0.2410 -0.2846 0.1660 -0.3856 0.2364 -0.1874 0.1040 -0.3603 0.1331 71. (0.00013) RY*( 8) C 1 s( 11.33%)p 3.47( 39.27%)d 4.36( 49.40%) 0.0000 -0.0020 0.3031 0.1265 -0.0738 0.0121 -0.0769 -0.4141 0.0806 -0.0006 -0.1719 -0.1637 0.1828 0.0032 -0.0986 -0.3059 0.1245 -0.1771 -0.0903 0.4254 -0.1550 0.3106 -0.1491 -0.0118 0.0970 -0.1792 0.2986 72. (0.00007) RY*( 9) C 1 s( 3.90%)p 4.54( 17.67%)d20.13( 78.43%) 73. (0.00004) RY*(10) C 1 s( 37.09%)p 1.02( 37.78%)d 0.68( 25.13%) 74. (0.00003) RY*(11) C 1 s( 20.80%)p 1.98( 41.24%)d 1.83( 37.96%) 75. (0.00002) RY*(12) C 1 s( 7.40%)p 7.66( 56.66%)d 4.86( 35.95%) 76. (0.00001) RY*(13) C 1 s( 2.39%)p39.17( 93.56%)d 1.70( 4.05%) 77. (0.00001) RY*(14) C 1 s( 11.06%)p 2.34( 25.89%)d 5.70( 63.05%) 78. (0.00000) RY*(15) C 1 s( 98.04%)p 0.01( 0.90%)d 0.01( 1.05%) 79. (0.00000) RY*(16) C 1 s( 0.50%)p 2.03( 1.02%)d99.99( 98.48%) 80. (0.00000) RY*(17) C 1 s( 25.36%)p 0.66( 16.73%)d 2.28( 57.91%) 81. (0.00000) RY*(18) C 1 s( 5.76%)p 2.98( 17.14%)d13.40( 77.10%) 82. (0.00001) RY*(19) C 1 s( 1.17%)p48.15( 56.56%)d35.98( 42.26%) 83. (0.00000) RY*(20) C 1 s( 9.00%)p 1.18( 10.58%)d 8.93( 80.41%) 84. (0.00000) RY*(21) C 1 s( 1.50%)p63.92( 95.63%)d 1.92( 2.88%) 85. (0.00000) RY*(22) C 1 s( 1.38%)p 1.06( 1.46%)d70.52( 97.16%) 86. (0.00570) RY*( 1) C 2 s( 2.35%)p37.70( 88.47%)d 3.91( 9.18%) 0.0000 0.0115 0.1526 -0.0052 0.0030 0.0079 0.2886 0.0602 -0.0412 -0.0109 0.8652 -0.0811 -0.0270 0.0041 0.1937 0.0439 -0.0219 -0.0520 0.1343 0.1492 -0.1257 -0.0349 0.0774 0.0317 -0.1523 -0.0275 -0.0295 87. (0.00355) RY*( 2) C 2 s( 1.38%)p66.53( 91.61%)d 5.09( 7.01%) -0.0000 -0.0146 0.1099 -0.0385 -0.0016 0.0105 0.8388 -0.0938 -0.0139 -0.0020 -0.3246 0.0690 -0.0268 0.0136 0.2831 -0.1013 -0.0435 0.0463 -0.1882 -0.0051 -0.0412 0.0663 -0.1044 0.0439 -0.0813 0.0556 -0.0628 88. (0.00299) RY*( 3) C 2 s( 0.59%)p99.99( 95.68%)d 6.31( 3.73%) -0.0000 -0.0032 0.0703 0.0288 0.0112 0.0125 -0.3537 -0.1202 -0.0702 -0.0020 -0.0766 -0.0587 -0.0162 -0.0067 0.8927 0.0207 0.0726 0.0756 0.0058 -0.0112 0.0258 -0.0274 -0.1462 -0.0243 -0.0286 -0.0512 0.0673 89. (0.00090) RY*( 4) C 2 s( 23.61%)p 0.67( 15.72%)d 2.57( 60.67%) -0.0000 0.0003 0.4703 0.1219 -0.0089 0.0050 -0.0322 -0.1194 -0.0284 0.0006 0.1702 0.2528 -0.1884 0.0005 -0.1121 -0.0052 -0.0098 0.3216 -0.2978 -0.1768 0.1294 0.1634 -0.1172 -0.4708 0.2500 -0.1679 0.1176 90. (0.00070) RY*( 5) C 2 s( 61.10%)p 0.31( 19.10%)d 0.32( 19.81%) -0.0000 -0.0116 0.7699 -0.1326 0.0231 0.0125 -0.0674 0.0463 -0.0414 -0.0047 -0.2292 -0.2774 0.1374 0.0043 -0.0887 0.1617 -0.0045 -0.0921 0.0837 0.3382 -0.0432 -0.0922 0.1374 0.1739 0.0164 -0.0023 0.0918 91. (0.00050) RY*( 6) C 2 s( 1.21%)p31.03( 37.45%)d50.83( 61.35%) -0.0000 0.0001 0.0785 0.0635 -0.0433 -0.0076 -0.1823 -0.2041 0.3231 0.0086 0.0947 0.2581 -0.1249 -0.0028 -0.1015 -0.2014 0.2303 0.0165 -0.4174 0.3265 -0.0788 -0.0096 -0.2777 0.3557 -0.3145 0.1522 -0.0186 92. (0.00043) RY*( 7) C 2 s( 0.65%)p12.12( 7.85%)d99.99( 91.51%) 0.0000 -0.0011 0.0790 0.0149 0.0034 0.0046 -0.0286 -0.2465 0.0616 -0.0007 0.0160 -0.0453 -0.0230 -0.0116 -0.0398 0.0889 -0.0242 -0.1518 0.0573 -0.2041 -0.2576 0.1233 -0.2205 0.3014 0.2442 -0.5453 -0.5186 93. (0.00034) RY*( 8) C 2 s( 3.37%)p13.24( 44.57%)d15.47( 52.06%) -0.0000 0.0046 0.1820 -0.0208 -0.0093 0.0040 -0.0309 0.4769 -0.1006 0.0045 -0.0104 0.3954 -0.1336 0.0145 0.0322 -0.1611 -0.0754 -0.0387 0.4236 -0.0238 0.1209 0.2256 -0.3897 0.2170 0.1356 0.2222 -0.0826 94. (0.00026) RY*( 9) C 2 s( 5.52%)p 6.28( 34.65%)d10.83( 59.82%) -0.0000 0.0016 0.0280 0.2261 0.0577 0.0117 -0.0089 -0.0869 -0.2199 0.0061 -0.0091 0.3634 -0.2950 -0.0028 0.0653 0.2061 -0.1565 0.0853 -0.0789 -0.0752 0.2521 -0.1499 0.5317 0.4551 0.0331 -0.0255 -0.0386 95. (0.00017) RY*(10) C 2 s( 4.42%)p 9.69( 42.86%)d11.92( 52.72%) 0.0000 0.0147 0.1518 0.1404 0.0350 -0.0027 -0.0072 0.1712 0.0150 -0.0003 0.0914 -0.3339 0.1498 0.0018 -0.0344 -0.4944 -0.1055 0.0846 -0.1614 -0.4778 0.2344 -0.3478 -0.0965 0.2666 -0.0518 -0.0491 0.0657 96. (0.00011) RY*(11) C 2 s( 4.89%)p 3.43( 16.78%)d16.02( 78.33%) 0.0000 -0.0057 0.1565 0.1540 -0.0257 -0.0175 -0.0650 0.1092 -0.1175 -0.0006 -0.1252 0.3239 -0.0474 -0.0105 -0.0131 -0.0524 -0.1082 -0.4261 0.0394 -0.1338 -0.2146 -0.3519 0.0064 -0.3467 -0.4980 -0.1735 -0.1186 97. (0.00011) RY*(12) C 2 s( 2.73%)p 1.94( 5.31%)d33.62( 91.95%) 0.0000 0.0092 0.0869 0.1382 0.0249 -0.0109 -0.0642 -0.1059 -0.0476 0.0001 0.0540 -0.1223 0.0570 0.0102 0.0437 -0.0849 -0.0713 -0.5922 -0.2064 -0.1905 0.1640 0.6279 0.1605 0.0154 -0.0714 0.1806 0.0710 98. (0.00008) RY*(13) C 2 s( 7.55%)p 9.22( 69.65%)d 3.02( 22.80%) 99. (0.00006) RY*(14) C 2 s( 1.04%)p46.25( 48.14%)d48.82( 50.82%) 100. (0.00004) RY*(15) C 2 s( 13.27%)p 2.50( 33.12%)d 4.04( 53.61%) 101. (0.00003) RY*(16) C 2 s( 4.41%)p 6.71( 29.60%)d14.95( 65.98%) 102. (0.00001) RY*(17) C 2 s( 64.81%)p 0.35( 22.77%)d 0.19( 12.42%) 103. (0.00000) RY*(18) C 2 s( 93.34%)p 0.05( 4.49%)d 0.02( 2.17%) 104. (0.00000) RY*(19) C 2 s( 0.12%)p99.99( 98.57%)d11.22( 1.32%) 105. (0.00001) RY*(20) C 2 s( 0.56%)p60.39( 33.56%)d99.99( 65.89%) 106. (0.00001) RY*(21) C 2 s( 3.11%)p15.95( 49.67%)d15.17( 47.22%) 107. (0.00000) RY*(22) C 2 s( 0.10%)p99.99( 10.50%)d99.99( 89.40%) 108. (0.00631) RY*( 1) C 3 s( 0.23%)p99.99( 90.50%)d41.18( 9.28%) 0.0000 0.0190 0.0415 0.0023 -0.0127 0.0206 -0.4009 0.0772 -0.0301 -0.0153 0.8057 -0.0220 -0.0254 0.0149 -0.2882 0.0522 -0.0218 0.0705 -0.2411 0.0091 0.0039 0.0465 -0.1628 0.0250 -0.0173 0.0033 -0.0020 109. (0.00242) RY*( 2) C 3 s( 1.41%)p68.34( 96.44%)d 1.53( 2.15%) -0.0000 -0.0103 0.1134 -0.0315 0.0123 0.0236 0.6649 -0.1794 -0.0486 0.0283 0.5129 -0.1360 -0.0838 0.0172 0.4295 -0.1071 -0.0396 -0.0258 0.0448 -0.0655 0.0667 -0.0203 0.0031 0.0234 0.0939 -0.0015 0.0178 110. (0.00098) RY*( 3) C 3 s( 0.04%)p99.99( 84.14%)d99.99( 15.82%) 0.0000 0.0001 -0.0093 0.0183 0.0012 0.0100 -0.5201 -0.1372 -0.0209 -0.0018 0.0128 -0.0282 0.0139 -0.0180 0.7295 0.1145 0.0685 -0.1527 0.0699 -0.1053 0.0400 0.2133 -0.0829 0.1028 -0.0166 -0.2248 0.0597 111. (0.00071) RY*( 4) C 3 s( 24.33%)p 0.41( 9.95%)d 2.70( 65.73%) 0.0000 0.0006 0.4882 -0.0620 0.0323 -0.0041 0.0978 -0.0839 0.0644 -0.0040 -0.1576 0.2100 0.0799 0.0062 -0.0226 -0.0040 -0.0528 0.5445 -0.1606 -0.1584 -0.0066 0.2525 -0.3986 0.1287 0.0451 -0.2523 -0.0713 112. (0.00068) RY*( 5) C 3 s( 8.32%)p 3.77( 31.31%)d 7.26( 60.38%) 0.0000 0.0078 0.2805 0.0655 -0.0103 -0.0088 -0.1270 -0.2682 0.1438 -0.0245 0.0004 -0.3156 0.1676 0.0070 -0.2564 -0.0921 -0.0416 -0.2497 0.3853 -0.2453 0.1314 -0.3612 -0.1045 0.2325 0.2584 -0.2157 -0.0819 113. (0.00059) RY*( 6) C 3 s( 27.91%)p 0.61( 17.07%)d 1.97( 55.03%) 0.0000 0.0066 0.5272 0.0316 0.0059 0.0049 -0.1375 -0.0831 -0.0196 -0.0206 -0.0620 -0.2122 0.2193 -0.0082 0.0408 -0.1591 0.1414 -0.0337 -0.2264 0.0965 0.2636 0.1868 0.3269 -0.2301 0.1458 0.4212 0.1603 114. (0.00032) RY*( 7) C 3 s( 19.88%)p 1.18( 23.55%)d 2.84( 56.57%) 0.0000 0.0090 0.3719 -0.2458 0.0022 0.0015 -0.0108 0.1280 -0.3693 -0.0188 -0.0559 0.0337 -0.1562 0.0012 0.0255 0.0751 -0.2173 -0.2484 -0.0017 0.1213 -0.1003 -0.0801 0.0021 0.5341 -0.3433 0.2431 -0.1026 115. (0.00017) RY*( 8) C 3 s( 1.62%)p17.88( 29.01%)d42.76( 69.37%) 0.0000 0.0234 0.0457 0.0159 0.1155 0.0144 0.0268 0.2745 0.1382 -0.0011 0.0045 0.3427 -0.1789 0.0095 0.0383 0.1604 0.1339 -0.1928 -0.0440 -0.6525 0.3107 -0.0798 -0.0611 -0.0707 0.0456 0.2952 -0.1672 116. (0.00015) RY*( 9) C 3 s( 29.36%)p 1.29( 37.95%)d 1.11( 32.69%) 0.0000 0.0081 -0.2369 0.4860 0.0352 -0.0109 -0.1069 -0.3553 -0.2871 -0.0072 -0.0737 -0.1184 -0.2792 -0.0116 -0.0048 -0.1664 -0.1845 0.3226 -0.0498 -0.1128 0.2139 0.0180 0.0202 0.1921 0.0022 0.2719 -0.2242 117. (0.00009) RY*(10) C 3 s( 2.93%)p18.41( 53.91%)d14.74( 43.16%) 118. (0.00008) RY*(11) C 3 s( 8.93%)p 4.22( 37.66%)d 5.98( 53.41%) 119. (0.00005) RY*(12) C 3 s( 15.00%)p 2.46( 36.97%)d 3.20( 48.03%) 120. (0.00002) RY*(13) C 3 s( 5.00%)p15.76( 78.82%)d 3.23( 16.18%) 121. (0.00003) RY*(14) C 3 s( 5.27%)p 3.65( 19.24%)d14.31( 75.49%) 122. (0.00001) RY*(15) C 3 s( 0.65%)p24.55( 16.06%)d99.99( 83.29%) 123. (0.00000) RY*(16) C 3 s( 10.50%)p 0.22( 2.29%)d 8.31( 87.22%) 124. (0.00000) RY*(17) C 3 s( 9.62%)p 2.71( 26.09%)d 6.69( 64.30%) 125. (0.00001) RY*(18) C 3 s( 18.05%)p 2.26( 40.78%)d 2.28( 41.17%) 126. (0.00001) RY*(19) C 3 s( 16.46%)p 4.38( 72.11%)d 0.69( 11.43%) 127. (0.00000) RY*(20) C 3 s( 1.14%)p73.56( 83.85%)d13.17( 15.01%) 128. (0.00001) RY*(21) C 3 s( 90.21%)p 0.02( 1.72%)d 0.09( 8.07%) 129. (0.00001) RY*(22) C 3 s( 3.27%)p 3.30( 10.77%)d26.32( 85.96%) 130. (0.00668) RY*( 1) C 4 s( 0.93%)p95.89( 88.92%)d10.95( 10.15%) -0.0000 0.0240 0.0407 0.0838 0.0031 0.0243 -0.7528 -0.0968 -0.0230 0.0079 -0.2556 -0.0326 -0.0075 0.0158 -0.4908 -0.0644 -0.0147 -0.0521 0.1233 -0.0369 0.1216 -0.0393 0.0909 -0.0936 0.2104 -0.0348 0.0585 131. (0.00240) RY*( 2) C 4 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) -0.0000 -0.0001 0.0035 -0.0010 0.0002 0.0116 0.2187 0.0363 -0.0427 -0.0552 -0.9215 -0.1751 0.2013 0.0110 0.1442 0.0338 -0.0392 -0.0265 0.0152 0.0134 -0.0075 -0.0137 0.0097 0.0103 -0.0082 0.0129 -0.0062 132. (0.00204) RY*( 3) C 4 s( 0.03%)p99.99( 85.91%)d99.99( 14.06%) -0.0000 -0.0000 0.0163 -0.0087 -0.0011 0.0192 -0.4984 0.0860 -0.0555 -0.0024 -0.0008 -0.0122 0.0060 -0.0273 0.7627 -0.0984 0.0866 0.0415 -0.0156 -0.1375 0.0485 -0.0860 0.0294 0.1606 -0.0561 -0.2692 0.0876 133. (0.00052) RY*( 4) C 4 s( 0.33%)p99.99( 48.72%)d99.99( 50.95%) -0.0000 0.0000 0.0574 0.0004 0.0012 0.0023 0.0085 -0.1198 -0.0784 -0.0057 -0.0109 0.5887 0.3252 0.0017 0.0102 -0.0994 -0.0642 -0.2544 0.4564 0.0727 -0.1503 -0.1614 0.2931 0.1262 -0.2636 0.0434 -0.0968 134. (0.00046) RY*( 5) C 4 s( 72.94%)p 0.09( 6.71%)d 0.28( 20.35%) -0.0000 0.0052 0.8493 -0.0836 -0.0318 0.0138 0.1011 0.1392 -0.1169 0.0052 0.0310 0.0112 -0.0734 0.0092 0.0394 0.0939 -0.0814 -0.1609 0.0305 -0.2401 0.1268 -0.1180 0.0164 -0.2782 0.0979 -0.0429 0.0011 135. (0.00034) RY*( 6) C 4 s( 0.01%)p 1.00( 0.07%)d99.99( 99.92%) -0.0000 0.0003 -0.0034 0.0074 0.0014 0.0003 -0.0003 -0.0013 0.0067 -0.0005 -0.0044 0.0084 -0.0069 -0.0002 0.0046 -0.0219 -0.0030 0.3440 0.4162 0.0476 0.0613 -0.4994 -0.6181 -0.0602 -0.0675 0.1647 0.1868 136. (0.00018) RY*( 7) C 4 s( 19.38%)p 0.82( 15.98%)d 3.34( 64.64%) -0.0000 -0.0043 0.3587 0.2505 -0.0484 0.0122 -0.1933 0.2431 -0.0896 0.0035 -0.0699 0.0985 -0.0410 0.0076 -0.1245 0.1375 -0.0669 0.2572 -0.2325 0.3150 -0.2047 0.1814 -0.1702 0.3970 -0.3766 0.0921 -0.1240 137. (0.00010) RY*( 8) C 4 s( 37.52%)p 0.25( 9.33%)d 1.42( 53.15%) 0.0000 -0.0216 -0.1570 0.5903 -0.0408 -0.0202 0.0346 0.2529 0.0233 -0.0076 0.0018 0.0984 -0.0087 -0.0137 0.0130 0.1302 -0.0049 -0.1799 -0.0762 0.2076 -0.0955 -0.1790 -0.0401 -0.4919 -0.0817 -0.3982 0.0166 138. (0.00008) RY*( 9) C 4 s( 0.24%)p99.99( 90.64%)d37.47( 9.12%) 139. (0.00006) RY*(10) C 4 s( 0.22%)p99.99( 56.23%)d99.99( 43.55%) 140. (0.00006) RY*(11) C 4 s( 23.10%)p 0.52( 11.98%)d 2.81( 64.92%) 141. (0.00003) RY*(12) C 4 s( 24.32%)p 2.29( 55.79%)d 0.82( 19.89%) 142. (0.00003) RY*(13) C 4 s( 4.86%)p 3.98( 19.31%)d15.62( 75.83%) 143. (0.00003) RY*(14) C 4 s( 1.27%)p 4.62( 5.89%)d72.91( 92.84%) 144. (0.00000) RY*(15) C 4 s( 91.78%)p 0.08( 7.47%)d 0.01( 0.75%) 145. (0.00000) RY*(16) C 4 s( 1.33%)p 4.54( 6.04%)d69.63( 92.63%) 146. (0.00001) RY*(17) C 4 s( 2.96%)p30.80( 91.17%)d 1.98( 5.87%) 147. (0.00000) RY*(18) C 4 s( 3.91%)p23.25( 90.93%)d 1.32( 5.16%) 148. (0.00000) RY*(19) C 4 s( 0.83%)p 1.08( 0.90%)d99.99( 98.26%) 149. (0.00001) RY*(20) C 4 s( 2.43%)p35.01( 85.00%)d 5.18( 12.58%) 150. (0.00000) RY*(21) C 4 s( 10.23%)p 1.57( 16.04%)d 7.21( 73.73%) 151. (0.00000) RY*(22) C 4 s( 1.49%)p 4.90( 7.33%)d60.99( 91.18%) 152. (0.00624) RY*( 1) C 5 s( 0.22%)p99.99( 90.29%)d44.08( 9.49%) -0.0000 0.0191 0.0402 0.0036 -0.0126 0.0112 -0.0206 0.0605 -0.0362 0.0260 -0.9431 0.0699 0.0028 0.0069 0.0176 0.0374 -0.0259 -0.0167 0.1062 0.0407 -0.1180 -0.0096 0.0625 0.0757 -0.2265 0.0238 -0.0786 153. (0.00238) RY*( 2) C 5 s( 1.38%)p70.10( 96.60%)d 1.47( 2.02%) -0.0000 -0.0101 0.1117 -0.0326 0.0116 0.0322 0.7826 -0.2112 -0.0782 -0.0085 -0.0311 0.0122 0.0378 0.0232 0.5253 -0.1382 -0.0603 0.0086 0.0642 -0.0696 0.0505 -0.0060 0.0610 -0.0015 0.0694 0.0065 0.0026 154. (0.00096) RY*( 3) C 5 s( 0.11%)p99.99( 86.86%)d99.99( 13.02%) 0.0000 -0.0001 -0.0101 0.0314 0.0057 0.0135 -0.5051 -0.0728 -0.0623 -0.0016 0.0353 -0.0006 0.0151 -0.0196 0.7610 0.1325 0.0742 0.1769 -0.0437 0.0186 0.0190 -0.2935 0.0612 0.0276 -0.0504 0.0406 0.0388 155. (0.00072) RY*( 4) C 5 s( 18.84%)p 0.57( 10.81%)d 3.73( 70.34%) -0.0000 -0.0015 0.4254 -0.0790 0.0356 -0.0007 0.0532 0.0921 0.0299 -0.0010 0.2058 -0.2089 -0.0437 0.0031 -0.0204 0.0864 -0.0101 -0.2917 0.1064 0.2709 -0.2085 -0.2071 0.1225 0.5562 -0.2975 0.0793 -0.1677 156. (0.00068) RY*( 5) C 5 s( 13.00%)p 1.93( 25.13%)d 4.76( 61.87%) -0.0000 0.0062 0.3592 0.0305 0.0022 -0.0177 -0.1426 -0.3723 0.2059 0.0172 -0.0689 0.0777 -0.0945 -0.0010 -0.1264 -0.1157 -0.0137 0.1508 -0.0561 -0.3596 0.0376 -0.1002 0.2999 0.1675 0.3015 -0.4112 -0.2722 157. (0.00059) RY*( 6) C 5 s( 28.34%)p 0.65( 18.37%)d 1.88( 53.28%) -0.0000 0.0088 0.5309 0.0391 0.0013 -0.0057 -0.1514 -0.1699 0.0828 0.0195 -0.0237 0.0868 -0.1474 -0.0149 -0.0334 -0.2279 0.2040 -0.0524 0.3509 0.0353 0.2815 0.1213 -0.0519 -0.2289 0.0026 0.4384 0.2539 158. (0.00031) RY*( 7) C 5 s( 17.31%)p 1.52( 26.28%)d 3.26( 56.41%) -0.0000 0.0092 0.3470 -0.2293 -0.0002 -0.0071 -0.0239 0.1153 -0.3996 0.0165 0.0543 0.0824 -0.0995 -0.0050 -0.0127 0.0574 -0.2566 0.5191 -0.2669 -0.1259 -0.0192 0.3403 -0.1848 0.1124 -0.1786 0.0920 -0.0651 159. (0.00016) RY*( 8) C 5 s( 26.83%)p 0.65( 17.54%)d 2.07( 55.63%) 0.0000 0.0176 -0.1657 0.4843 0.0773 -0.0043 -0.0944 -0.0499 -0.2817 0.0031 0.0252 -0.1469 0.1772 -0.0058 0.0162 -0.0602 -0.1645 -0.1760 0.1575 -0.3776 0.2530 0.1574 -0.0306 0.2453 -0.0172 0.2966 -0.3460 160. (0.00016) RY*( 9) C 5 s( 12.90%)p 3.41( 43.99%)d 3.34( 43.11%) 0.0000 -0.0169 -0.1544 0.3113 -0.0888 -0.0166 -0.0743 -0.4682 -0.2203 -0.0098 -0.0225 0.0257 -0.1882 -0.0115 -0.0507 -0.3267 -0.1424 0.1070 -0.0733 0.5700 -0.0846 0.1018 -0.0763 0.2044 0.0522 -0.0973 0.1099 161. (0.00009) RY*(10) C 5 s( 14.03%)p 3.49( 49.01%)d 2.63( 36.95%) 162. (0.00009) RY*(11) C 5 s( 0.42%)p99.99( 47.47%)d99.99( 52.11%) 163. (0.00004) RY*(12) C 5 s( 12.56%)p 2.49( 31.27%)d 4.47( 56.17%) 164. (0.00003) RY*(13) C 5 s( 4.31%)p 5.87( 25.30%)d16.34( 70.40%) 165. (0.00000) RY*(14) C 5 s( 5.42%)p 5.11( 27.66%)d12.35( 66.92%) 166. (0.00001) RY*(15) C 5 s( 89.82%)p 0.04( 3.36%)d 0.08( 6.83%) 167. (0.00001) RY*(16) C 5 s( 25.77%)p 1.14( 29.25%)d 1.75( 44.98%) 168. (0.00001) RY*(17) C 5 s( 3.54%)p22.35( 79.13%)d 4.90( 17.33%) 169. (0.00000) RY*(18) C 5 s( 3.38%)p 6.88( 23.24%)d21.71( 73.39%) 170. (0.00001) RY*(19) C 5 s( 8.61%)p 3.43( 29.55%)d 7.19( 61.85%) 171. (0.00000) RY*(20) C 5 s( 0.47%)p99.99( 96.43%)d 6.60( 3.10%) 172. (0.00001) RY*(21) C 5 s( 3.84%)p 6.45( 24.76%)d18.60( 71.40%) 173. (0.00001) RY*(22) C 5 s( 9.03%)p 1.98( 17.87%)d 8.09( 73.10%) 174. (0.00573) RY*( 1) C 6 s( 2.38%)p36.77( 87.64%)d 4.19( 9.98%) 0.0000 0.0115 0.1536 -0.0086 0.0050 0.0015 0.6118 0.0351 -0.0431 0.0151 -0.5566 0.1039 -0.0042 0.0004 0.4210 0.0151 -0.0261 0.1040 -0.2124 0.1064 -0.0148 0.0704 -0.1339 -0.0468 0.0470 -0.0596 0.0383 175. (0.00356) RY*( 2) C 6 s( 1.59%)p57.43( 91.03%)d 4.66( 7.39%) -0.0000 -0.0142 0.1163 -0.0462 0.0005 0.0093 0.5786 -0.0580 -0.0290 0.0101 0.7278 -0.1225 0.0074 0.0105 0.1497 -0.0455 -0.0412 0.0108 0.0236 0.0296 -0.1086 0.0022 -0.0206 0.0781 -0.2028 0.0725 -0.0873 176. (0.00266) RY*( 3) C 6 s( 0.44%)p99.99( 95.43%)d 9.29( 4.13%) -0.0000 -0.0015 0.0102 0.0641 0.0152 0.0082 -0.4272 -0.1060 -0.0770 0.0023 0.1429 -0.0017 0.0084 -0.0091 0.8537 -0.0160 0.0693 -0.0494 -0.0738 -0.0311 -0.0158 -0.0128 0.1486 0.0491 -0.0541 -0.0503 -0.0458 177. (0.00087) RY*( 4) C 6 s( 27.93%)p 0.53( 14.84%)d 2.05( 57.23%) -0.0000 0.0009 0.5055 0.1540 -0.0107 0.0045 0.0383 -0.0056 -0.0994 0.0022 -0.1927 -0.2691 0.1275 0.0011 -0.0180 0.0618 -0.0843 -0.5099 0.3585 0.0669 -0.0661 -0.3494 0.1986 0.0382 -0.1041 -0.0264 -0.0208 178. (0.00070) RY*( 5) C 6 s( 64.25%)p 0.27( 17.07%)d 0.29( 18.68%) -0.0000 -0.0097 0.7910 -0.1262 0.0268 0.0082 -0.2004 -0.0170 0.0509 0.0105 0.1281 0.2908 -0.1181 0.0044 -0.0967 0.0167 0.0545 0.3034 -0.0578 0.1616 0.0146 0.2193 0.0100 0.0065 0.0729 -0.0618 0.0877 179. (0.00050) RY*( 6) C 6 s( 0.58%)p71.98( 41.55%)d99.99( 57.88%) -0.0000 0.0002 0.0242 0.0533 -0.0484 -0.0034 -0.1114 -0.0839 0.2324 -0.0123 -0.1949 -0.3871 0.3516 -0.0016 -0.0609 -0.0672 0.1490 0.3234 -0.0298 0.1688 -0.2606 0.2201 -0.0257 0.1708 -0.5166 -0.0074 -0.1780 180. (0.00041) RY*( 7) C 6 s( 0.33%)p 9.63( 3.21%)d99.99( 96.46%) 0.0000 0.0006 0.0573 0.0051 0.0053 0.0040 0.0003 -0.1425 0.0673 -0.0000 -0.0089 -0.0059 -0.0105 -0.0090 -0.0215 0.0264 -0.0761 0.2999 0.0020 -0.2105 -0.2334 -0.4285 -0.1139 0.1668 0.3532 -0.2984 -0.5810 181. (0.00032) RY*( 8) C 6 s( 1.49%)p35.23( 52.53%)d30.83( 45.97%) 0.0000 -0.0008 -0.0223 0.1182 0.0207 -0.0060 0.0222 -0.6043 0.2149 -0.0014 -0.0196 0.2513 -0.1456 -0.0149 -0.0186 -0.1377 0.0960 -0.1385 0.1684 -0.1562 -0.0502 -0.0673 -0.3363 -0.1441 -0.2889 -0.3326 0.2298 182. (0.00026) RY*( 9) C 6 s( 8.33%)p 3.56( 29.63%)d 7.45( 62.04%) -0.0000 0.0008 0.0518 0.2790 0.0527 0.0124 -0.0270 0.0430 -0.2623 -0.0024 0.0408 -0.2785 0.0915 -0.0035 0.0499 0.2832 -0.2335 0.2371 0.2365 -0.2176 0.3680 0.1862 -0.3743 0.2615 0.0476 -0.1958 0.2043 183. (0.00013) RY*(10) C 6 s( 0.69%)p38.37( 26.45%)d99.99( 72.86%) -0.0000 -0.0090 -0.0115 0.0813 -0.0087 -0.0050 -0.0797 -0.1160 0.0088 -0.0018 0.0724 -0.0983 0.0511 0.0002 0.0351 0.4739 0.0355 0.2463 -0.0880 0.3211 -0.0280 -0.4506 -0.2367 -0.4282 -0.0256 0.3006 0.1510 184. (0.00010) RY*(11) C 6 s( 0.58%)p33.28( 19.31%)d99.99( 80.11%) 0.0000 0.0197 0.0321 0.0493 0.0443 -0.0026 0.0547 -0.1653 -0.0416 0.0024 -0.1274 0.2285 0.0759 0.0122 0.0587 -0.2864 -0.0343 0.3437 0.3650 -0.2700 0.1761 -0.1766 0.1391 0.1136 -0.0888 0.6120 0.0002 185. (0.00010) RY*(12) C 6 s( 6.17%)p 2.74( 16.88%)d12.48( 76.95%) 186. (0.00007) RY*(13) C 6 s( 10.37%)p 7.57( 78.56%)d 1.07( 11.07%) 187. (0.00006) RY*(14) C 6 s( 2.75%)p20.02( 55.10%)d15.31( 42.15%) 188. (0.00005) RY*(15) C 6 s( 10.68%)p 3.31( 35.37%)d 5.05( 53.95%) 189. (0.00003) RY*(16) C 6 s( 3.47%)p 4.53( 15.74%)d23.25( 80.78%) 190. (0.00000) RY*(17) C 6 s( 1.58%)p57.88( 91.39%)d 4.45( 7.03%) 191. (0.00001) RY*(18) C 6 s( 3.51%)p 2.89( 10.15%)d24.59( 86.34%) 192. (0.00001) RY*(19) C 6 s( 2.77%)p29.08( 80.61%)d 6.00( 16.62%) 193. (0.00001) RY*(20) C 6 s( 56.93%)p 0.45( 25.82%)d 0.30( 17.25%) 194. (0.00000) RY*(21) C 6 s( 92.12%)p 0.07( 6.57%)d 0.01( 1.30%) 195. (0.00000) RY*(22) C 6 s( 1.17%)p 4.49( 5.24%)d80.16( 93.59%) 196. (0.01410) RY*( 1) C 7 s( 9.10%)p 9.82( 89.33%)d 0.17( 1.57%) -0.0000 -0.0502 0.2270 0.1921 0.0034 -0.0115 -0.7580 0.0415 0.0106 -0.0116 -0.2527 0.0114 0.0021 -0.0469 -0.5000 0.0088 0.0216 -0.0494 -0.0044 -0.0473 -0.0218 -0.0133 0.0044 -0.0806 0.0040 0.0517 0.0342 197. (0.00609) RY*( 2) C 7 s( 34.83%)p 0.64( 22.19%)d 1.23( 42.97%) -0.0000 -0.0075 0.4563 -0.3741 0.0115 -0.0485 -0.0232 -0.4382 -0.0136 -0.0057 -0.0631 -0.1288 0.0167 0.0278 -0.0129 0.0585 0.0398 0.1076 0.0488 -0.1358 0.0835 -0.1418 0.0076 0.3219 0.0428 -0.5117 -0.0530 198. (0.00392) RY*( 3) C 7 s( 0.12%)p99.99( 97.32%)d21.01( 2.55%) 0.0000 -0.0005 0.0333 -0.0100 -0.0029 -0.0027 -0.2288 -0.0175 0.0134 0.0059 0.9481 -0.0284 -0.0610 -0.0008 -0.1290 -0.0034 0.0174 0.1231 0.0063 -0.0488 0.0054 0.0512 -0.0096 -0.0510 0.0017 -0.0511 -0.0032 199. (0.00175) RY*( 4) C 7 s( 18.07%)p 0.84( 15.26%)d 3.69( 66.67%) -0.0000 0.0003 0.3874 -0.1740 -0.0167 -0.0160 0.1564 0.0942 0.0674 0.0123 -0.0940 0.2284 -0.2172 -0.0116 -0.0590 0.0274 0.0421 0.5151 -0.0633 0.0203 0.1596 0.4236 -0.0632 -0.3434 0.2167 0.1386 0.0627 200. (0.00155) RY*( 5) C 7 s( 24.98%)p 0.54( 13.44%)d 2.47( 61.58%) -0.0000 0.0008 0.4485 -0.2195 -0.0206 -0.0116 0.1030 0.2540 -0.0326 -0.0180 0.1123 -0.0637 0.1353 -0.0046 -0.0699 0.1255 -0.0460 -0.3506 0.2526 0.3992 0.1280 -0.0891 0.1879 0.2000 0.1403 0.3875 0.0157 201. (0.00129) RY*( 6) C 7 s( 44.32%)p 0.24( 10.80%)d 1.01( 44.88%) -0.0000 0.0023 0.5221 0.4120 0.0288 -0.0205 0.1376 -0.0779 0.1193 -0.0080 0.0518 -0.0600 0.0618 -0.0156 0.1639 -0.1398 0.1072 -0.0660 -0.2535 0.1390 -0.1366 0.0032 -0.1806 -0.0908 -0.5295 0.0349 -0.1408 202. (0.00084) RY*( 7) C 7 s( 1.41%)p65.85( 92.98%)d 3.97( 5.61%) 0.0000 0.0076 0.1023 0.0328 -0.0502 0.0109 -0.4918 0.0908 -0.1305 0.0037 -0.0171 0.0162 0.0255 -0.0135 0.8039 -0.1220 -0.0033 0.0651 0.0949 0.0096 0.1168 0.0772 0.0551 0.0378 0.1058 0.0192 0.0846 203. (0.00036) RY*( 8) C 7 s( 21.99%)p 0.86( 18.85%)d 2.69( 59.16%) -0.0000 0.0147 0.1442 0.4454 -0.0223 -0.0098 0.1761 -0.0175 -0.0113 -0.0024 0.0328 0.2161 0.1072 -0.0078 -0.0834 -0.3010 -0.0081 0.0561 0.2876 -0.2920 -0.2487 0.2464 0.1553 0.4371 0.2666 0.0186 0.1066 204. (0.00033) RY*( 9) C 7 s( 4.29%)p 7.38( 31.66%)d14.92( 64.04%) -0.0000 0.0072 0.0606 0.1980 0.0015 -0.0025 0.0500 0.0984 0.0793 -0.0035 0.0099 -0.4162 -0.3471 -0.0031 0.0220 -0.0028 0.0619 -0.0216 -0.4646 -0.0492 0.0871 -0.1846 -0.2553 0.2527 0.4476 0.1192 0.1911 205. (0.00027) RY*(10) C 7 s( 1.19%)p 2.37( 2.82%)d80.70( 95.99%) -0.0000 0.0042 0.0300 0.1035 0.0166 -0.0007 0.0185 -0.1077 -0.0399 -0.0009 -0.0048 0.0506 0.0805 -0.0036 0.0274 0.0632 0.0284 0.5552 -0.0041 -0.0040 -0.1316 -0.6495 0.3366 -0.0292 0.0072 0.3106 -0.0424 206. (0.00021) RY*(11) C 7 s( 6.96%)p 7.86( 54.70%)d 5.51( 38.34%) 0.0000 0.0065 0.2325 0.0895 -0.0864 0.0116 0.1173 0.5267 -0.2603 0.0048 0.0208 0.0119 0.0503 0.0016 0.0476 0.3587 -0.2322 -0.0751 0.0220 -0.4453 -0.1184 -0.1965 -0.0446 -0.2096 0.0161 -0.2826 -0.0176 207. (0.00017) RY*(12) C 7 s( 0.84%)p87.73( 73.79%)d30.16( 25.37%) -0.0000 0.0021 -0.0446 0.0640 0.0481 -0.0041 0.0243 -0.0269 0.0062 0.0051 -0.0423 -0.7236 0.4295 -0.0013 -0.0229 0.1607 -0.0180 0.2729 0.2376 -0.0428 -0.0480 0.2721 -0.0582 -0.0880 -0.0499 0.0874 0.1527 208. (0.00014) RY*(13) C 7 s( 3.26%)p10.44( 34.04%)d19.22( 62.69%) -0.0000 -0.0126 -0.0714 0.1328 -0.0986 -0.0018 0.0178 0.3951 -0.0017 0.0013 -0.0308 -0.1266 0.0952 -0.0005 -0.1159 -0.3798 -0.0172 0.2584 0.0839 0.3425 0.2558 -0.0936 -0.0409 0.0638 0.1079 -0.3698 -0.4555 209. (0.00008) RY*(14) C 7 s( 28.23%)p 1.23( 34.69%)d 1.31( 37.08%) 210. (0.00007) RY*(15) C 7 s( 2.82%)p10.92( 30.80%)d23.53( 66.38%) 211. (0.00007) RY*(16) C 7 s( 0.05%)p99.99( 6.24%)d99.99( 93.71%) 212. (0.00002) RY*(17) C 7 s( 2.39%)p 8.58( 20.54%)d32.18( 77.07%) 213. (0.00002) RY*(18) C 7 s( 0.02%)p99.99( 62.17%)d99.99( 37.81%) 214. (0.00001) RY*(19) C 7 s( 94.19%)p 0.03( 3.25%)d 0.03( 2.56%) 215. (0.00001) RY*(20) C 7 s( 0.20%)p99.99( 87.42%)d61.94( 12.38%) 216. (0.00000) RY*(21) C 7 s( 0.37%)p 3.47( 1.30%)d99.99( 98.33%) 217. (0.00001) RY*(22) C 7 s( 0.33%)p99.99( 96.73%)d 8.77( 2.93%) 218. (0.00384) RY*( 1) O 8 s( 2.57%)p37.31( 96.05%)d 0.54( 1.38%) 0.0000 0.0054 0.1602 -0.0064 -0.0010 0.0093 0.0640 -0.0902 0.0166 -0.0021 0.1106 -0.0555 -0.0009 0.0004 -0.9643 -0.0512 0.0046 0.0311 0.0237 0.0164 -0.0549 -0.0052 -0.0119 0.0264 0.0325 -0.0446 -0.0711 219. (0.00351) RY*( 2) O 8 s( 1.11%)p87.75( 97.79%)d 0.98( 1.09%) -0.0000 0.0017 0.1044 0.0154 -0.0010 -0.0030 0.1611 -0.0270 -0.0053 0.0057 -0.9692 0.0663 0.0211 -0.0020 -0.0821 -0.0116 -0.0054 -0.0153 -0.0610 0.0102 0.0082 -0.0249 -0.0501 0.0221 0.0553 -0.0090 -0.0084 220. (0.00122) RY*( 3) O 8 s( 20.06%)p 3.93( 78.88%)d 0.05( 1.07%) -0.0000 0.0063 0.4375 0.0951 -0.0091 -0.0166 -0.8742 0.0952 -0.0233 -0.0073 -0.0974 0.0571 -0.0207 -0.0085 -0.0078 0.0327 0.0119 0.0106 0.0303 -0.0799 -0.0065 -0.0281 0.0176 0.0339 0.0028 -0.0183 -0.0247 221. (0.00042) RY*( 4) O 8 s( 65.49%)p 0.51( 33.60%)d 0.01( 0.91%) 0.0000 -0.0055 0.7929 0.1615 0.0076 0.0047 0.3669 -0.3216 -0.1070 0.0027 0.1455 0.0774 -0.0661 0.0167 0.2063 -0.0582 -0.0934 -0.0183 0.0284 0.0383 -0.0480 0.0097 -0.0099 0.0268 -0.0117 -0.0497 -0.0258 222. (0.00014) RY*( 5) O 8 s( 2.48%)p26.95( 66.70%)d12.45( 30.83%) -0.0000 0.0010 0.1090 0.1130 -0.0103 -0.0083 0.0588 0.1337 -0.1084 0.0150 -0.0192 -0.7667 0.0774 -0.0098 0.0419 0.1919 -0.0276 0.3446 -0.2217 -0.2987 0.0713 0.0534 -0.1131 -0.0925 0.1405 -0.0381 -0.0258 223. (0.00011) RY*( 6) O 8 s( 0.93%)p27.75( 25.76%)d79.00( 73.32%) -0.0000 -0.0121 -0.0134 0.0920 -0.0220 0.0379 0.0196 0.1371 0.0363 0.0165 0.0182 0.1524 0.0307 -0.0018 0.0206 0.4534 0.0698 0.3351 -0.0211 0.4581 -0.1331 0.1805 -0.0601 0.2480 0.1088 -0.5294 -0.0556 224. (0.00010) RY*( 7) O 8 s( 0.31%)p99.99( 31.90%)d99.99( 67.79%) 225. (0.00008) RY*( 8) O 8 s( 7.96%)p 7.13( 56.73%)d 4.44( 35.31%) 226. (0.00005) RY*( 9) O 8 s( 0.04%)p99.99( 5.01%)d99.99( 94.95%) 227. (0.00006) RY*(10) O 8 s( 19.62%)p 2.96( 58.00%)d 1.14( 22.38%) 228. (0.00002) RY*(11) O 8 s( 8.93%)p 9.40( 84.03%)d 0.79( 7.04%) 229. (0.00002) RY*(12) O 8 s( 38.33%)p 0.54( 20.66%)d 1.07( 41.01%) 230. (0.00002) RY*(13) O 8 s( 2.79%)p14.34( 40.05%)d20.46( 57.16%) 231. (0.00002) RY*(14) O 8 s( 2.13%)p11.42( 24.34%)d34.50( 73.52%) 232. (0.00001) RY*(15) O 8 s( 0.67%)p99.99( 71.10%)d42.07( 28.23%) 233. (0.00000) RY*(16) O 8 s( 14.91%)p 0.60( 8.87%)d 5.11( 76.22%) 234. (0.00000) RY*(17) O 8 s( 0.89%)p99.99( 90.85%)d 9.22( 8.26%) 235. (0.00000) RY*(18) O 8 s( 1.93%)p 0.99( 1.91%)d49.94( 96.17%) 236. (0.00000) RY*(19) O 8 s( 99.62%)p 0.00( 0.19%)d 0.00( 0.18%) 237. (0.00000) RY*(20) O 8 s( 0.70%)p 3.74( 2.60%)d99.99( 96.70%) 238. (0.00000) RY*(21) O 8 s( 0.28%)p11.71( 3.30%)d99.99( 96.42%) 239. (0.00000) RY*(22) O 8 s( 8.26%)p 0.29( 2.39%)d10.81( 89.35%) 240. (0.00440) RY*( 1) C 9 s( 0.48%)p99.99( 96.58%)d 6.12( 2.94%) 0.0000 -0.0016 0.0624 -0.0290 -0.0084 -0.0037 0.5446 -0.0097 -0.0132 -0.0111 0.7417 0.0022 -0.0403 -0.0019 0.3417 0.0165 -0.0088 0.0674 -0.0531 0.0574 0.0128 0.0388 -0.0247 0.0414 0.0894 -0.0257 0.0780 241. (0.00101) RY*( 2) C 9 s( 0.75%)p96.12( 71.64%)d37.05( 27.62%) 0.0000 0.0003 -0.0069 0.0856 0.0085 0.0138 -0.3708 0.1506 -0.1314 -0.0039 -0.0444 0.0164 0.0141 -0.0148 0.7050 0.1097 0.1642 0.1520 0.0382 0.1391 0.0714 -0.2757 0.0125 -0.1912 -0.0481 0.3050 0.1381 242. (0.00095) RY*( 3) C 9 s( 36.00%)p 1.57( 56.69%)d 0.20( 7.31%) 0.0000 0.0094 0.5682 0.1924 0.0002 0.0113 0.4670 -0.0608 -0.0476 -0.0182 -0.5146 0.0685 0.0511 0.0097 0.2497 -0.0707 -0.0533 -0.0337 -0.0159 -0.0737 0.0624 0.0433 -0.0221 -0.1197 0.2093 -0.0399 0.0163 243. (0.00041) RY*( 4) C 9 s( 19.46%)p 1.47( 28.68%)d 2.66( 51.86%) -0.0000 -0.0000 0.4225 -0.1252 0.0203 -0.0087 -0.3085 0.0057 -0.2115 0.0183 0.1986 0.2189 0.1254 -0.0075 -0.1331 0.0897 -0.1322 0.4722 -0.2100 -0.2524 0.2006 0.3093 -0.1970 -0.0875 -0.0619 0.0286 -0.0291 244. (0.00026) RY*( 5) C 9 s( 1.91%)p26.85( 51.37%)d24.42( 46.72%) 0.0000 -0.0045 0.0317 0.1234 -0.0536 0.0178 0.0380 0.5434 0.0254 0.0072 -0.0378 0.1550 -0.2230 0.0077 -0.1215 0.3550 0.0018 0.1080 -0.0673 0.3473 -0.3302 0.1155 -0.0706 -0.2793 0.0247 -0.3353 0.1094 245. (0.00017) RY*( 6) C 9 s( 0.91%)p47.61( 43.40%)d61.09( 55.69%) 0.0000 0.0003 0.0679 0.0662 -0.0114 -0.0026 -0.1424 -0.4044 0.1280 0.0017 -0.0683 0.0028 0.1234 0.0117 0.2850 0.3539 -0.0855 0.0114 0.0437 0.0709 -0.1274 0.1284 -0.0073 0.3985 -0.2956 -0.4778 0.2063 246. (0.00016) RY*( 7) C 9 s( 0.23%)p99.99( 31.30%)d99.99( 68.47%) -0.0000 0.0011 -0.0022 0.0419 0.0224 0.0005 0.1770 0.1257 -0.1788 -0.0001 -0.0907 0.0765 0.4199 -0.0096 -0.0400 -0.1929 -0.0678 0.2207 0.0079 0.4118 -0.3469 0.1212 -0.0105 0.3192 -0.2982 0.3408 -0.1557 247. (0.00010) RY*( 8) C 9 s( 18.18%)p 2.60( 47.25%)d 1.90( 34.58%) -0.0000 -0.0024 0.3496 0.2360 -0.0620 0.0073 -0.1654 -0.3341 0.1487 0.0082 0.1724 -0.0988 -0.1602 0.0016 -0.2370 -0.3787 0.2156 0.2553 0.0853 0.3247 -0.1371 -0.1888 0.1909 -0.1587 -0.0117 -0.0564 0.2202 248. (0.00008) RY*( 9) C 9 s( 6.25%)p 2.50( 15.66%)d12.48( 78.08%) 249. (0.00003) RY*(10) C 9 s( 8.66%)p 6.85( 59.33%)d 3.70( 32.01%) 250. (0.00003) RY*(11) C 9 s( 23.32%)p 1.68( 39.26%)d 1.60( 37.42%) 251. (0.00003) RY*(12) C 9 s( 31.81%)p 1.04( 32.94%)d 1.11( 35.25%) 252. (0.00001) RY*(13) C 9 s( 5.84%)p13.85( 80.88%)d 2.27( 13.28%) 253. (0.00000) RY*(14) C 9 s( 2.80%)p 1.77( 4.96%)d32.98( 92.24%) 254. (0.00001) RY*(15) C 9 s( 1.28%)p44.64( 56.99%)d32.69( 41.73%) 255. (0.00000) RY*(16) C 9 s( 1.41%)p 2.93( 4.14%)d66.86( 94.45%) 256. (0.00001) RY*(17) C 9 s( 17.41%)p 3.67( 63.91%)d 1.07( 18.67%) 257. (0.00000) RY*(18) C 9 s( 6.95%)p 0.58( 4.03%)d12.81( 89.02%) 258. (0.00000) RY*(19) C 9 s( 95.57%)p 0.03( 2.94%)d 0.02( 1.49%) 259. (0.00000) RY*(20) C 9 s( 19.38%)p 0.39( 7.51%)d 3.77( 73.11%) 260. (0.00000) RY*(21) C 9 s( 1.08%)p83.41( 90.44%)d 7.81( 8.47%) 261. (0.00000) RY*(22) C 9 s( 0.33%)p32.00( 10.45%)d99.99( 89.22%) 262. (0.00110) RY*( 1) H 10 s( 99.08%)p 0.01( 0.92%) -0.0029 0.9954 0.0012 -0.0755 0.0583 -0.0077 263. (0.00017) RY*( 2) H 10 s( 71.23%)p 0.40( 28.77%) -0.0008 -0.0048 0.8440 -0.2065 -0.2579 -0.4225 264. (0.00012) RY*( 3) H 10 s( 5.04%)p18.85( 94.96%) -0.0008 -0.0664 0.2144 -0.1188 0.9620 -0.1000 265. (0.00009) RY*( 4) H 10 s( 21.61%)p 3.63( 78.39%) 266. (0.00004) RY*( 5) H 10 s( 3.05%)p31.74( 96.95%) 267. (0.00117) RY*( 1) H 11 s( 99.65%)p 0.00( 0.35%) -0.0030 0.9982 0.0001 -0.0289 0.0179 -0.0488 268. (0.00017) RY*( 2) H 11 s( 52.26%)p 0.91( 47.74%) 0.0016 0.0113 0.7228 -0.3463 -0.5496 0.2356 269. (0.00013) RY*( 3) H 11 s( 21.56%)p 3.64( 78.44%) -0.0016 -0.0346 0.4630 -0.3899 0.7718 -0.1916 270. (0.00008) RY*( 4) H 11 s( 26.28%)p 2.80( 73.72%) 271. (0.00005) RY*( 5) H 11 s( 0.28%)p99.99( 99.72%) 272. (0.00086) RY*( 1) H 12 s( 96.91%)p 0.03( 3.09%) -0.0027 0.9844 -0.0030 -0.0460 0.1664 -0.0332 273. (0.00010) RY*( 2) H 12 s( 76.26%)p 0.31( 23.74%) 0.0048 0.0166 0.8731 -0.1840 -0.2126 -0.3980 274. (0.00008) RY*( 3) H 12 s( 1.46%)p67.70( 98.54%) 275. (0.00008) RY*( 4) H 12 s( 9.19%)p 9.89( 90.81%) 276. (0.00003) RY*( 5) H 12 s( 16.22%)p 5.17( 83.78%) 277. (0.00091) RY*( 1) H 13 s( 99.84%)p 0.00( 0.16%) -0.0018 0.9992 0.0024 0.0267 -0.0213 0.0212 278. (0.00019) RY*( 2) H 13 s( 0.01%)p 1.00( 99.99%) 0.0000 -0.0018 0.0074 -0.5636 0.0321 0.8254 279. (0.00016) RY*( 3) H 13 s( 89.18%)p 0.12( 10.82%) 0.0059 -0.0050 0.9443 -0.0948 -0.3090 -0.0612 280. (0.00004) RY*( 4) H 13 s( 9.75%)p 9.26( 90.25%) 281. (0.00005) RY*( 5) H 13 s( 1.27%)p77.81( 98.73%) 282. (0.00081) RY*( 1) H 14 s( 99.70%)p 0.00( 0.30%) -0.0020 0.9985 -0.0016 0.0423 0.0139 0.0318 283. (0.00023) RY*( 2) H 14 s( 0.07%)p99.99( 99.93%) -0.0001 0.0031 0.0264 0.5575 -0.0252 -0.8294 284. (0.00017) RY*( 3) H 14 s( 93.15%)p 0.07( 6.85%) 0.0041 0.0157 0.9650 -0.2240 -0.0667 -0.1178 285. (0.00005) RY*( 4) H 14 s( 0.44%)p99.99( 99.56%) 286. (0.00004) RY*( 5) H 14 s( 6.67%)p13.99( 93.33%) 287. (0.00091) RY*( 1) H 15 s( 99.84%)p 0.00( 0.16%) -0.0018 0.9992 0.0024 0.0143 0.0361 0.0098 288. (0.00019) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0009 0.0019 0.5565 -0.0207 -0.8306 289. (0.00016) RY*( 3) H 15 s( 89.03%)p 0.12( 10.97%) 0.0059 -0.0048 0.9435 -0.2185 0.1993 -0.1492 290. (0.00004) RY*( 4) H 15 s( 3.83%)p25.12( 96.17%) 291. (0.00005) RY*( 5) H 15 s( 7.34%)p12.62( 92.66%) 292. (0.00131) RY*( 1) H 16 s( 99.67%)p 0.00( 0.33%) -0.0032 0.9983 0.0002 -0.0137 -0.0469 -0.0301 293. (0.00018) RY*( 2) H 16 s( 55.24%)p 0.81( 44.76%) 0.0019 0.0097 0.7431 -0.5796 0.3221 0.0889 294. (0.00013) RY*( 3) H 16 s( 17.01%)p 4.88( 82.99%) -0.0019 -0.0395 0.4106 0.0359 -0.9059 0.0886 295. (0.00008) RY*( 4) H 16 s( 27.88%)p 2.59( 72.12%) 296. (0.00005) RY*( 5) H 16 s( 0.23%)p99.99( 99.77%) 297. (0.00106) RY*( 1) H 17 s( 99.12%)p 0.01( 0.88%) -0.0030 0.9956 0.0008 -0.0361 -0.0769 0.0399 298. (0.00018) RY*( 2) H 17 s( 82.29%)p 0.22( 17.71%) -0.0019 -0.0021 0.9071 -0.2579 -0.0653 -0.3261 299. (0.00012) RY*( 3) H 17 s( 1.36%)p72.53( 98.64%) -0.0006 -0.0686 0.0943 0.3036 -0.9226 0.2073 300. (0.00010) RY*( 4) H 17 s( 13.40%)p 6.47( 86.60%) 301. (0.00004) RY*( 5) H 17 s( 3.86%)p24.90( 96.14%) 302. (0.00088) RY*( 1) H 18 s( 97.18%)p 0.03( 2.82%) -0.0026 0.9858 -0.0024 0.0298 -0.1642 0.0191 303. (0.00010) RY*( 2) H 18 s( 72.79%)p 0.37( 27.21%) 0.0045 0.0024 0.8531 -0.2232 -0.0922 -0.4624 304. (0.00008) RY*( 3) H 18 s( 7.86%)p11.72( 92.14%) 305. (0.00008) RY*( 4) H 18 s( 5.87%)p16.02( 94.13%) 306. (0.00003) RY*( 5) H 18 s( 16.32%)p 5.13( 83.68%) 307. (0.00586) RY*( 1) C 19 s( 4.20%)p21.46( 90.21%)d 1.33( 5.59%) -0.0000 -0.0008 0.1486 -0.1399 -0.0195 -0.1059 0.8538 -0.1772 -0.0109 0.0245 -0.1694 0.0060 0.0126 0.0231 -0.3162 0.0179 -0.0036 -0.1849 -0.0240 0.0237 -0.0115 0.0361 -0.0119 0.0879 -0.0018 -0.1036 -0.0238 308. (0.00480) RY*( 2) C 19 s( 0.13%)p99.99( 99.38%)d 3.62( 0.49%) 0.0000 0.0024 0.0362 0.0019 -0.0050 -0.0087 -0.4007 -0.0653 0.0025 -0.0218 -0.4551 -0.0943 0.0245 -0.0355 -0.7695 -0.1300 0.0394 -0.0207 0.0046 -0.0344 -0.0150 0.0120 -0.0033 0.0525 -0.0111 0.0003 0.0003 309. (0.00285) RY*( 3) C 19 s( 5.50%)p15.12( 83.11%)d 2.07( 11.40%) -0.0000 0.0036 0.2208 -0.0775 0.0136 -0.0105 -0.0472 -0.0255 -0.0146 0.0086 -0.7539 0.0747 -0.0995 -0.0001 0.4893 -0.0138 0.0662 -0.0040 -0.0724 -0.0833 -0.0306 0.0014 -0.2608 0.0950 -0.1195 -0.0436 -0.0872 310. (0.00147) RY*( 4) C 19 s( 43.00%)p 0.62( 26.55%)d 0.71( 30.45%) -0.0000 0.0146 0.6514 -0.0669 -0.0310 -0.0256 -0.2161 -0.1646 -0.0860 0.0194 0.3197 0.2245 0.0485 0.0034 -0.0441 0.1592 -0.0327 -0.1146 -0.0172 -0.1789 0.0330 0.0618 -0.0708 0.4445 -0.0760 -0.2084 0.0487 311. (0.00087) RY*( 5) C 19 s( 20.11%)p 1.88( 37.86%)d 2.09( 42.03%) -0.0000 0.0037 -0.1266 0.4295 -0.0241 0.0011 0.1237 0.1737 0.0434 0.0043 0.1382 0.3979 -0.2214 -0.0033 -0.1551 -0.2624 0.1090 0.2050 -0.1733 -0.0923 -0.0949 0.1528 -0.4597 0.1449 -0.1824 0.0917 -0.1824 312. (0.00053) RY*( 6) C 19 s( 2.01%)p33.93( 68.35%)d14.72( 29.64%) 0.0000 0.0049 0.1379 -0.0332 -0.0029 -0.0040 0.0075 -0.1839 0.0173 0.0027 0.1380 -0.3676 0.0847 0.0007 0.1208 -0.6817 0.0930 -0.0245 0.0860 -0.1754 -0.1407 -0.0045 0.1923 0.0347 -0.2442 -0.0083 -0.3741 313. (0.00030) RY*( 7) C 19 s( 30.28%)p 0.73( 22.09%)d 1.57( 47.64%) -0.0000 -0.0079 0.5338 0.1124 0.0714 -0.0115 0.0582 0.4150 0.1452 0.0129 0.0160 -0.0348 -0.0204 -0.0073 -0.0737 -0.0882 0.0934 0.0727 0.1746 0.1531 0.4179 -0.1676 -0.0904 -0.4041 0.1203 0.0082 -0.1685 314. (0.00024) RY*( 8) C 19 s( 6.54%)p 3.70( 24.20%)d10.59( 69.25%) 0.0000 0.0027 0.0277 0.2532 -0.0228 0.0055 -0.0725 0.0856 -0.0335 -0.0080 -0.0679 0.3523 0.1328 0.0003 0.0702 -0.2429 -0.1340 -0.6371 0.2277 0.2240 -0.2386 0.2232 0.1031 -0.1948 0.0442 -0.1155 0.1182 315. (0.00023) RY*( 9) C 19 s( 12.21%)p 0.70( 8.53%)d 6.49( 79.25%) -0.0000 -0.0057 0.2844 0.1959 0.0534 -0.0068 0.0358 -0.0007 0.0683 0.0108 0.0142 -0.1405 -0.1846 -0.0053 -0.0318 0.1550 -0.0106 -0.0914 -0.3741 -0.3040 -0.2844 0.0286 0.1728 -0.3938 -0.3089 0.3021 0.3139 316. (0.00018) RY*(10) C 19 s( 19.66%)p 1.32( 25.95%)d 2.77( 54.39%) -0.0000 0.0006 0.0367 0.4416 -0.0162 0.0057 0.0407 0.1364 0.0646 0.0157 -0.0313 -0.4479 -0.1347 0.0070 0.0556 0.0333 0.1041 -0.1484 0.0184 0.4185 0.0321 -0.1702 0.0250 0.4874 -0.1310 0.0461 0.2427 317. (0.00014) RY*(11) C 19 s( 11.40%)p 2.28( 26.02%)d 5.49( 62.58%) -0.0000 0.0000 -0.1165 0.3150 -0.0341 -0.0021 -0.0201 -0.1790 0.0388 -0.0060 -0.0367 -0.1500 -0.1725 -0.0137 0.0026 0.4006 0.1094 -0.0855 0.2726 -0.1639 0.2750 0.4441 0.1298 -0.1101 -0.2358 -0.2155 -0.3368 318. (0.00009) RY*(12) C 19 s( 1.10%)p41.63( 45.97%)d47.93( 52.93%) 319. (0.00004) RY*(13) C 19 s( 5.05%)p 4.53( 22.88%)d14.28( 72.08%) 320. (0.00005) RY*(14) C 19 s( 10.16%)p 2.93( 29.73%)d 5.92( 60.11%) 321. (0.00000) RY*(15) C 19 s( 98.61%)p 0.00( 0.08%)d 0.01( 1.32%) 322. (0.00000) RY*(16) C 19 s( 1.96%)p46.39( 90.76%)d 3.72( 7.29%) 323. (0.00001) RY*(17) C 19 s( 5.71%)p 1.14( 6.54%)d15.36( 87.75%) 324. (0.00001) RY*(18) C 19 s( 1.59%)p53.55( 85.37%)d 8.18( 13.04%) 325. (0.00000) RY*(19) C 19 s( 1.74%)p42.21( 73.42%)d14.29( 24.84%) 326. (0.00001) RY*(20) C 19 s( 8.32%)p 1.15( 9.59%)d 9.87( 82.10%) 327. (0.00001) RY*(21) C 19 s( 9.13%)p 1.99( 18.12%)d 7.97( 72.76%) 328. (0.00001) RY*(22) C 19 s( 1.33%)p 4.43( 5.88%)d70.00( 92.80%) 329. (0.00477) RY*( 1) C 20 s( 5.37%)p16.89( 90.79%)d 0.71( 3.83%) -0.0000 0.0044 0.2306 0.0235 0.0006 -0.0040 0.2391 -0.0518 0.0020 0.0215 -0.2627 0.0575 -0.0392 -0.0161 0.8772 -0.0633 0.0018 -0.0441 0.0255 0.0248 0.0655 -0.0096 0.1132 -0.0221 0.0859 0.0156 0.0991 330. (0.00164) RY*( 2) C 20 s( 5.30%)p14.51( 76.96%)d 3.34( 17.74%) 0.0000 -0.0006 0.2207 -0.0654 -0.0084 0.0163 -0.7711 -0.1993 -0.0812 0.0046 0.2508 -0.0293 0.0077 0.0012 0.2155 0.1334 -0.0191 -0.3234 -0.0116 -0.1907 0.0384 0.0538 0.0866 -0.0487 -0.0202 0.1078 -0.1002 331. (0.00055) RY*( 3) C 20 s( 28.30%)p 1.04( 29.47%)d 1.49( 42.23%) 0.0000 0.0031 0.5025 -0.1747 0.0035 0.0191 0.1993 -0.0070 -0.1341 0.0040 0.3463 0.0447 -0.2227 0.0015 -0.1255 -0.2170 -0.0474 -0.1980 0.1047 0.0376 -0.0108 -0.1040 0.1353 0.3880 -0.1891 -0.3452 0.1899 332. (0.00046) RY*( 4) C 20 s( 3.19%)p21.62( 68.95%)d 8.74( 27.86%) 0.0000 0.0047 0.0744 0.1585 0.0346 -0.0066 0.2827 -0.0365 0.0638 0.0334 0.6602 -0.2620 -0.2619 0.0129 0.1143 0.0629 -0.1128 0.1171 0.0537 0.1172 0.0166 0.1416 -0.0852 -0.2833 0.0969 0.3157 -0.1772 333. (0.00032) RY*( 5) C 20 s( 9.07%)p 8.19( 74.27%)d 1.84( 16.66%) -0.0000 0.0004 0.2934 0.0584 -0.0348 -0.0041 0.3229 -0.4228 -0.0511 -0.0102 -0.2259 -0.1424 0.0898 -0.0040 -0.1919 0.5810 -0.0560 -0.1355 -0.0384 -0.2110 -0.0239 -0.1515 0.0879 0.0982 -0.0004 0.1450 -0.2007 334. (0.00023) RY*( 6) C 20 s( 21.34%)p 0.94( 20.02%)d 2.75( 58.64%) -0.0000 -0.0004 0.2002 0.4152 -0.0307 -0.0100 -0.0951 -0.1176 0.0162 -0.0047 -0.0760 0.1773 0.0165 -0.0110 -0.0349 -0.3156 0.1960 0.0830 -0.1724 0.2681 -0.2135 -0.0167 -0.0606 0.3946 -0.1339 0.4467 -0.2351 335. (0.00019) RY*( 7) C 20 s( 1.88%)p16.42( 30.91%)d35.70( 67.21%) -0.0000 -0.0039 0.1325 -0.0318 0.0159 -0.0118 -0.2548 0.1151 0.2442 0.0037 0.0448 -0.0827 -0.0815 0.0038 0.0942 0.3108 -0.2239 0.5778 -0.1545 0.2300 -0.1655 -0.4060 0.1897 0.0838 -0.0741 -0.1275 0.0669 336. (0.00013) RY*( 8) C 20 s( 17.16%)p 2.25( 38.60%)d 2.58( 44.24%) 0.0000 -0.0004 0.0855 0.4045 -0.0265 0.0080 0.0210 -0.3791 -0.0426 0.0203 0.2050 0.2114 0.3733 0.0106 -0.0326 -0.0333 0.1061 0.0305 -0.1653 0.1434 -0.1741 0.0093 0.0503 -0.3360 0.1705 -0.4177 0.2103 337. (0.00010) RY*( 9) C 20 s( 4.87%)p11.49( 55.92%)d 8.05( 39.21%) 0.0000 -0.0057 0.2010 -0.0743 -0.0521 0.0152 0.0528 0.4200 -0.0959 0.0221 0.1283 0.0322 0.4414 0.0044 0.1379 0.3620 0.0873 0.0460 -0.0701 0.0803 -0.1418 0.4102 -0.3168 0.1537 -0.2021 -0.1126 -0.1129 338. (0.00006) RY*(10) C 20 s( 25.81%)p 2.26( 58.28%)d 0.62( 15.91%) 339. (0.00002) RY*(11) C 20 s( 0.35%)p38.33( 13.59%)d99.99( 86.05%) 340. (0.00002) RY*(12) C 20 s( 14.81%)p 2.73( 40.43%)d 3.02( 44.76%) 341. (0.00000) RY*(13) C 20 s( 99.25%)p 0.00( 0.41%)d 0.00( 0.34%) 342. (0.00000) RY*(14) C 20 s( 3.77%)p 3.48( 13.13%)d22.04( 83.10%) 343. (0.00001) RY*(15) C 20 s( 7.41%)p 6.17( 45.67%)d 6.34( 46.93%) 344. (0.00000) RY*(16) C 20 s( 1.01%)p 3.63( 3.67%)d94.10( 95.31%) 345. (0.00000) RY*(17) C 20 s( 4.31%)p18.63( 80.38%)d 3.55( 15.30%) 346. (0.00000) RY*(18) C 20 s( 6.43%)p 1.75( 11.23%)d12.81( 82.34%) 347. (0.00001) RY*(19) C 20 s( 34.56%)p 1.35( 46.61%)d 0.54( 18.83%) 348. (0.00000) RY*(20) C 20 s( 0.06%)p62.04( 3.60%)d99.99( 96.34%) 349. (0.00000) RY*(21) C 20 s( 2.77%)p32.89( 91.03%)d 2.24( 6.20%) 350. (0.00000) RY*(22) C 20 s( 2.93%)p 2.26( 6.63%)d30.84( 90.44%) 351. (0.00128) RY*( 1) H 21 s( 98.13%)p 0.02( 1.87%) -0.0040 0.9906 -0.0001 0.0464 -0.1057 -0.0733 352. (0.00016) RY*( 2) H 21 s( 29.66%)p 2.37( 70.34%) 0.0062 -0.0325 0.5436 -0.6710 -0.4627 -0.1978 353. (0.00009) RY*( 3) H 21 s( 41.42%)p 1.41( 58.58%) 354. (0.00009) RY*( 4) H 21 s( 3.42%)p28.21( 96.58%) 355. (0.00005) RY*( 5) H 21 s( 27.38%)p 2.65( 72.62%) 356. (0.00059) RY*( 1) H 22 s( 93.23%)p 0.07( 6.77%) -0.0034 0.9655 -0.0000 -0.1415 -0.0652 -0.2085 357. (0.00011) RY*( 2) H 22 s( 67.27%)p 0.49( 32.73%) 0.0024 -0.0183 0.8200 0.0382 -0.5670 0.0665 358. (0.00012) RY*( 3) H 22 s( 0.31%)p99.99( 99.69%) -0.0012 -0.0183 0.0528 -0.8706 0.0750 0.4831 359. (0.00007) RY*( 4) H 22 s( 32.11%)p 2.11( 67.89%) 360. (0.00003) RY*( 5) H 22 s( 7.10%)p13.08( 92.90%) 361. (0.00113) RY*( 1) H 23 s( 98.25%)p 0.02( 1.75%) -0.0033 0.9912 0.0013 -0.0455 -0.1236 0.0121 362. (0.00013) RY*( 2) H 23 s( 51.62%)p 0.94( 48.38%) 0.0017 -0.0373 0.7175 -0.0379 -0.3369 -0.6073 363. (0.00009) RY*( 3) H 23 s( 3.69%)p26.12( 96.31%) 364. (0.00006) RY*( 4) H 23 s( 5.40%)p17.51( 94.60%) 365. (0.00005) RY*( 5) H 23 s( 41.05%)p 1.44( 58.95%) 366. (0.00503) RY*( 1) C 24 s( 5.38%)p16.89( 90.94%)d 0.68( 3.68%) -0.0000 0.0040 0.2285 0.0399 -0.0022 -0.0024 -0.1841 -0.0358 0.0141 0.0249 -0.9070 0.0770 -0.0275 -0.0123 -0.2066 0.0120 0.0326 -0.0113 0.0334 0.0483 0.0073 -0.0035 0.1759 -0.0308 0.0172 -0.0267 0.0155 367. (0.00154) RY*( 2) C 24 s( 5.84%)p10.95( 63.92%)d 5.18( 30.24%) 0.0000 0.0017 0.2292 -0.0766 -0.0020 0.0072 -0.6910 -0.2312 -0.0617 -0.0026 0.2503 -0.0772 0.0270 -0.0178 -0.1165 0.1205 0.0823 0.0265 -0.0894 0.3402 -0.0130 -0.0530 -0.0063 0.1238 0.0711 -0.3731 0.1238 368. (0.00071) RY*( 3) C 24 s( 15.12%)p 2.41( 36.41%)d 3.21( 48.47%) -0.0000 -0.0037 0.3645 -0.1341 -0.0179 0.0279 -0.1071 -0.0415 -0.1058 -0.0048 -0.0191 0.1007 0.0600 0.0105 0.5658 -0.0475 -0.0486 -0.3720 0.1739 -0.4154 0.2639 -0.0192 0.0602 0.2308 -0.0100 -0.1263 -0.0233 369. (0.00050) RY*( 4) C 24 s( 26.85%)p 2.22( 59.61%)d 0.50( 13.55%) 0.0000 0.0045 0.5163 -0.0387 0.0189 -0.0048 0.2829 -0.0166 0.1395 0.0024 0.2175 -0.0120 -0.0348 -0.0192 -0.5817 0.1130 0.3100 -0.1868 0.1002 -0.2352 0.1165 0.1055 0.0048 -0.0270 -0.0015 -0.0273 0.0949 370. (0.00031) RY*( 5) C 24 s( 3.62%)p12.85( 46.49%)d13.79( 49.89%) -0.0000 0.0014 0.1869 -0.0301 -0.0187 0.0102 0.5410 -0.0023 -0.2207 -0.0021 -0.0383 0.3159 -0.0097 0.0081 0.1252 0.0301 -0.0734 -0.0221 -0.0760 0.4568 -0.1900 -0.0032 0.0262 0.2064 -0.0183 -0.4353 0.1213 371. (0.00022) RY*( 6) C 24 s( 19.89%)p 2.30( 45.74%)d 1.73( 34.38%) -0.0000 -0.0019 0.2017 0.3976 -0.0087 -0.0063 -0.2132 0.2472 -0.0189 0.0093 0.0975 0.5279 -0.2037 -0.0015 0.0928 0.0862 -0.0681 0.0932 -0.0290 -0.0099 -0.0181 0.4541 -0.1840 -0.2645 0.0918 0.0480 -0.1143 372. (0.00017) RY*( 7) C 24 s( 0.56%)p51.36( 28.51%)d99.99( 70.94%) 0.0000 -0.0011 -0.0489 -0.0185 0.0531 -0.0056 -0.1216 0.1787 0.1742 -0.0043 0.1545 0.4234 0.0342 -0.0165 -0.0561 0.0125 0.0080 -0.3557 0.2696 0.2499 -0.1022 -0.4559 0.3836 -0.1154 -0.0011 0.2628 -0.0004 373. (0.00011) RY*( 8) C 24 s( 9.82%)p 6.15( 60.42%)d 3.03( 29.76%) 0.0000 -0.0015 0.0665 0.2967 -0.0757 -0.0021 0.0002 -0.2923 -0.4116 -0.0001 0.0431 -0.0234 0.1322 -0.0282 -0.3099 -0.2124 -0.4331 -0.2821 0.0555 0.1112 0.0880 -0.0185 -0.1691 0.1873 0.0118 0.2570 -0.2541 374. (0.00011) RY*( 9) C 24 s( 13.92%)p 4.48( 62.29%)d 1.71( 23.79%) 0.0000 -0.0032 0.3665 0.0642 0.0265 -0.0018 -0.0434 0.5939 0.0300 0.0045 -0.0090 -0.4539 0.1857 -0.0226 0.1268 0.0612 -0.0805 -0.0365 0.0589 0.2804 -0.1754 0.0798 -0.0816 0.1504 -0.1755 0.2391 0.0104 375. (0.00006) RY*(10) C 24 s( 24.72%)p 1.83( 45.26%)d 1.21( 30.02%) 376. (0.00004) RY*(11) C 24 s( 10.09%)p 4.20( 42.39%)d 4.71( 47.52%) 377. (0.00005) RY*(12) C 24 s( 19.77%)p 0.50( 9.86%)d 3.56( 70.37%) 378. (0.00002) RY*(13) C 24 s( 16.94%)p 2.52( 42.74%)d 2.38( 40.32%) 379. (0.00001) RY*(14) C 24 s( 3.93%)p20.62( 80.96%)d 3.85( 15.11%) 380. (0.00001) RY*(15) C 24 s( 14.64%)p 4.34( 63.50%)d 1.49( 21.86%) 381. (0.00000) RY*(16) C 24 s( 3.01%)p 1.55( 4.67%)d30.69( 92.32%) 382. (0.00000) RY*(17) C 24 s( 98.53%)p 0.01( 1.01%)d 0.00( 0.46%) 383. (0.00000) RY*(18) C 24 s( 0.43%)p11.98( 5.11%)d99.99( 94.46%) 384. (0.00000) RY*(19) C 24 s( 2.65%)p32.24( 85.33%)d 4.54( 12.03%) 385. (0.00000) RY*(20) C 24 s( 2.35%)p 7.13( 16.72%)d34.49( 80.93%) 386. (0.00000) RY*(21) C 24 s( 0.56%)p 5.06( 2.81%)d99.99( 96.64%) 387. (0.00000) RY*(22) C 24 s( 1.39%)p 4.23( 5.87%)d66.79( 92.74%) 388. (0.00105) RY*( 1) H 25 s( 98.05%)p 0.02( 1.95%) -0.0034 0.9902 0.0015 0.0044 -0.0625 0.1248 389. (0.00012) RY*( 2) H 25 s( 45.35%)p 1.21( 54.65%) 0.0000 -0.0496 0.6716 0.1924 0.4105 0.5840 390. (0.00010) RY*( 3) H 25 s( 1.87%)p52.55( 98.13%) 0.0014 0.0715 0.1164 -0.7765 0.5561 -0.2629 391. (0.00006) RY*( 4) H 25 s( 29.37%)p 2.40( 70.63%) 392. (0.00004) RY*( 5) H 25 s( 25.38%)p 2.94( 74.62%) 393. (0.00064) RY*( 1) H 26 s( 94.62%)p 0.06( 5.38%) -0.0032 0.9727 -0.0004 -0.0099 0.1518 0.1750 394. (0.00012) RY*( 2) H 26 s( 83.39%)p 0.20( 16.61%) 0.0016 -0.0143 0.9130 0.0341 -0.2615 0.3108 395. (0.00012) RY*( 3) H 26 s( 1.17%)p84.12( 98.83%) 0.0021 0.0550 0.0934 0.9403 0.0719 -0.3145 396. (0.00008) RY*( 4) H 26 s( 15.74%)p 5.35( 84.26%) 397. (0.00005) RY*( 5) H 26 s( 5.09%)p18.63( 94.91%) 398. (0.00129) RY*( 1) H 27 s( 96.16%)p 0.04( 3.84%) -0.0040 0.9806 0.0035 0.1052 -0.0155 0.1647 399. (0.00021) RY*( 2) H 27 s( 86.76%)p 0.15( 13.24%) 0.0020 -0.0411 0.9305 -0.1603 -0.0489 0.3230 400. (0.00012) RY*( 3) H 27 s( 13.81%)p 6.24( 86.19%) -0.0062 0.0760 0.3637 0.5010 0.1575 -0.7655 401. (0.00010) RY*( 4) H 27 s( 0.21%)p99.99( 99.79%) -0.0018 0.0403 0.0213 -0.1141 -0.9584 -0.2577 402. (0.00005) RY*( 5) H 27 s( 3.08%)p31.42( 96.92%) 403. (0.00107) RY*( 1) H 28 s( 89.37%)p 0.12( 10.63%) 0.0048 0.9453 -0.0134 0.2535 -0.2047 0.0100 404. (0.00025) RY*( 2) H 28 s( 35.87%)p 1.79( 64.13%) -0.0108 0.2735 0.5328 -0.7354 0.3153 -0.0325 405. (0.00021) RY*( 3) H 28 s( 56.02%)p 0.79( 43.98%) -0.0144 -0.1159 0.7393 0.5360 0.0610 -0.3858 406. (0.00018) RY*( 4) H 28 s( 0.50%)p99.99( 99.50%) -0.0157 0.0677 0.0114 0.3279 0.7458 0.5756 407. (0.00014) RY*( 5) H 28 s( 18.48%)p 4.41( 81.52%) 0.0421 -0.1170 0.4115 -0.0116 -0.5451 0.7197 408. (0.00101) RY*( 1)Br 29 s( 15.60%)p 2.71( 42.32%)d 2.70( 42.08%) 0.0000 0.0000 0.0000 -0.0029 0.3942 -0.0032 -0.0246 0.0018 0.0002 -0.0000 -0.0000 0.0139 0.5825 -0.1309 -0.0281 -0.0052 -0.0002 -0.0000 -0.0000 -0.0044 -0.2163 0.1221 0.0016 0.0033 -0.0002 -0.0000 0.0000 -0.0029 -0.0532 0.0313 0.0145 -0.0001 0.0001 -0.0000 -0.1662 -0.0808 -0.0119 -0.0000 -0.2992 -0.0062 0.0042 0.0000 -0.0641 0.0551 0.0034 0.0000 0.4625 0.0746 0.0004 0.0000 -0.2597 -0.0534 -0.0035 409. (0.00035) RY*( 2)Br 29 s( 25.18%)p 1.29( 32.40%)d 1.68( 42.42%) -0.0000 -0.0000 -0.0000 0.0005 0.5007 -0.0112 0.0305 -0.0007 -0.0002 0.0000 0.0000 -0.0083 -0.4830 -0.2150 -0.0394 0.0105 -0.0003 0.0000 0.0000 0.0049 0.1495 0.0845 -0.0296 0.0027 -0.0003 0.0000 -0.0000 0.0001 0.0966 0.0508 0.0200 -0.0054 0.0003 0.0000 0.4215 -0.0173 -0.0022 -0.0000 -0.4013 0.0155 0.0104 -0.0000 -0.2569 0.1016 0.0019 -0.0000 0.0259 0.0780 -0.0076 -0.0000 0.0353 0.0211 0.0022 410. (0.00022) RY*( 3)Br 29 s( 33.01%)p 0.42( 13.89%)d 1.61( 53.10%) -0.0000 -0.0000 -0.0000 -0.0007 0.5733 0.0352 0.0142 -0.0010 0.0000 0.0000 0.0000 -0.0019 -0.2327 -0.2516 0.0214 -0.0125 -0.0000 0.0000 0.0000 -0.0007 0.0728 0.0992 0.0208 0.0054 0.0003 0.0000 0.0000 0.0013 -0.0353 -0.0522 -0.0352 0.0017 -0.0001 -0.0000 -0.4751 0.0128 0.0011 0.0000 0.4278 -0.0523 0.0035 -0.0000 0.2980 -0.0879 -0.0019 -0.0000 -0.1351 0.0020 -0.0008 0.0000 -0.0625 -0.0259 -0.0001 411. (0.00018) RY*( 4)Br 29 s( 0.06%)p99.99( 18.97%)d99.99( 80.97%) -0.0000 -0.0000 -0.0000 0.0001 0.0232 -0.0077 0.0018 -0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0540 -0.1402 -0.0147 -0.0028 0.0001 -0.0000 0.0000 0.0017 -0.0701 -0.1978 -0.0161 -0.0047 0.0000 0.0000 -0.0000 0.0020 -0.1193 -0.3281 -0.0262 -0.0067 0.0001 -0.0000 0.2647 0.0115 0.0037 -0.0000 0.5870 -0.0112 0.0133 -0.0000 -0.3784 0.0194 -0.0085 -0.0000 0.4934 -0.0251 0.0108 -0.0000 0.0653 -0.0502 -0.0024 412. (0.00009) RY*( 5)Br 29 s( 3.72%)p17.51( 65.16%)d 8.36( 31.12%) 413. (0.00008) RY*( 6)Br 29 s( 12.02%)p 2.68( 32.24%)d 4.64( 55.74%) 414. (0.00006) RY*( 7)Br 29 s( 9.46%)p 6.22( 58.84%)d 3.35( 31.71%) 415. (0.00003) RY*( 8)Br 29 s( 2.69%)p 7.60( 20.40%)d28.64( 76.92%) 416. (0.00003) RY*( 9)Br 29 s( 3.50%)p14.06( 49.17%)d13.54( 47.33%) 417. (0.00000) RY*(10)Br 29 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 418. (0.00001) RY*(11)Br 29 s( 2.81%)p33.46( 94.16%)d 1.07( 3.02%) 419. (0.00000) RY*(12)Br 29 s( 99.74%)p 0.00( 0.22%)d 0.00( 0.04%) 420. (0.00000) RY*(13)Br 29 s( 0.06%)p99.99( 99.33%)d10.40( 0.61%) 421. (0.00000) RY*(14)Br 29 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 422. (0.00000) RY*(15)Br 29 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 423. (0.00001) RY*(16)Br 29 s( 0.69%)p99.99( 90.37%)d12.92( 8.94%) 424. (0.00000) RY*(17)Br 29 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 425. (0.00000) RY*(18)Br 29 s( 0.28%)p99.99( 99.14%)d 2.03( 0.58%) 426. (0.00000) RY*(19)Br 29 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 427. (0.00000) RY*(20)Br 29 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 428. (0.00000) RY*(21)Br 29 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 429. (0.00000) RY*(22)Br 29 s( 0.88%)p 1.48( 1.30%)d99.99( 97.82%) 430. (0.00000) RY*(23)Br 29 s( 0.01%)p 1.00( 0.04%)d99.99( 99.96%) 431. (0.00000) RY*(24)Br 29 s( 70.87%)p 0.39( 27.88%)d 0.02( 1.25%) 432. (0.00000) RY*(25)Br 29 s( 0.29%)p 0.82( 0.24%)d99.99( 99.48%) 433. (0.00000) RY*(26)Br 29 s( 0.01%)p 1.00( 0.05%)d99.99( 99.94%) 434. (0.00001) RY*(27)Br 29 s( 17.69%)p 3.06( 54.08%)d 1.60( 28.23%) 435. (0.00000) RY*(28)Br 29 s( 0.01%)p32.17( 0.45%)d99.99( 99.54%) 436. (0.00000) RY*(29)Br 29 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 437. (0.00000) RY*(30)Br 29 s( 0.61%)p99.99( 98.38%)d 1.65( 1.01%) 438. (0.00000) RY*(31)Br 29 s( 0.42%)p 1.32( 0.56%)d99.99( 99.02%) 439. (0.00000) RY*(32)Br 29 s( 0.01%)p 1.00( 0.03%)d99.99( 99.96%) 440. (0.00000) RY*(33)Br 29 s( 0.02%)p99.99( 99.94%)d 2.55( 0.04%) 441. (0.00000) RY*(34)Br 29 s( 0.37%)p 1.26( 0.47%)d99.99( 99.16%) 442. (0.00000) RY*(35)Br 29 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 443. (0.01632) BD*( 1) C 1 - C 2 ( 50.46%) 0.7103* C 1 s( 30.74%)p 2.25( 69.17%)d 0.00( 0.10%) 0.0003 0.5541 0.0171 -0.0032 0.0003 -0.1651 0.0064 0.0026 0.0000 -0.8077 0.0086 0.0143 -0.0001 -0.1077 0.0042 0.0022 -0.0002 0.0115 -0.0009 0.0023 -0.0004 0.0074 -0.0006 -0.0238 0.0004 -0.0151 0.0008 ( 49.54%) -0.7039* C 2 s( 31.00%)p 2.22( 68.95%)d 0.00( 0.05%) -0.0001 0.5568 0.0033 -0.0013 -0.0011 0.1733 0.0052 -0.0023 -0.0007 0.8058 -0.0079 -0.0079 -0.0019 0.1000 0.0022 -0.0005 -0.0003 0.0015 0.0057 0.0092 -0.0061 0.0013 0.0035 -0.0103 -0.0091 -0.0103 -0.0025 444. (0.01252) BD*( 1) C 1 - H 16 ( 39.72%) 0.6302* C 1 s( 22.96%)p 3.35( 76.95%)d 0.00( 0.09%) 0.0001 -0.4791 0.0044 -0.0021 0.0001 -0.0197 0.0031 0.0015 0.0022 -0.2106 0.0112 -0.0044 0.0007 -0.8512 -0.0059 -0.0039 -0.0009 0.0002 0.0005 -0.0010 -0.0001 -0.0096 -0.0009 0.0014 -0.0010 -0.0279 -0.0022 ( 60.28%) -0.7764* H 16 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0025 -0.0000 0.0010 0.0037 0.0152 445. (0.01182) BD*( 1) C 1 - H 17 ( 39.82%) 0.6310* C 1 s( 23.10%)p 3.32( 76.81%)d 0.00( 0.09%) 0.0001 -0.4806 0.0031 0.0002 0.0004 -0.7775 -0.0039 0.0016 -0.0011 -0.2158 0.0115 -0.0038 0.0006 0.3417 0.0056 0.0043 0.0023 -0.0079 -0.0017 0.0188 0.0008 0.0048 0.0005 -0.0198 -0.0017 0.0077 0.0003 ( 60.18%) -0.7758* H 17 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0020 0.0001 0.0137 0.0041 -0.0054 446. (0.00594) BD*( 1) C 1 - H 18 ( 40.16%) 0.6338* C 1 s( 23.20%)p 3.31( 76.72%)d 0.00( 0.08%) -0.0001 0.4816 -0.0077 0.0014 0.0002 -0.6055 -0.0118 -0.0010 0.0005 0.5044 -0.0106 0.0080 -0.0013 -0.3817 -0.0078 -0.0013 0.0005 -0.0168 -0.0039 0.0181 0.0003 -0.0108 -0.0023 0.0063 0.0010 -0.0060 0.0002 ( 59.84%) -0.7735* H 18 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0008 0.0004 0.0109 -0.0087 0.0068 447. (0.02163) BD*( 1) C 2 - C 3 ( 49.50%) 0.7036* C 2 s( 35.51%)p 1.81( 64.42%)d 0.00( 0.08%) 0.0001 -0.5958 -0.0111 -0.0015 -0.0002 0.6457 -0.0162 -0.0031 0.0003 0.2209 0.0140 -0.0031 -0.0002 0.4216 -0.0121 -0.0014 0.0004 -0.0110 -0.0044 -0.0191 -0.0057 -0.0064 -0.0034 -0.0050 -0.0100 0.0072 -0.0029 ( 50.50%) -0.7106* C 3 s( 36.29%)p 1.75( 63.60%)d 0.00( 0.10%) -0.0001 -0.6024 0.0063 -0.0024 -0.0008 -0.6341 0.0079 0.0127 -0.0021 -0.2420 0.0345 0.0004 0.0023 -0.4169 0.0039 0.0088 -0.0018 -0.0035 -0.0067 -0.0275 -0.0014 -0.0015 -0.0048 -0.0081 -0.0070 0.0085 -0.0028 448. (0.37348) BD*( 2) C 2 - C 3 ( 49.18%) 0.7013* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0059 -0.0026 -0.0000 -0.0001 0.5550 0.0073 0.0098 0.0014 -0.0203 -0.0017 0.0008 -0.0000 -0.8310 -0.0081 -0.0170 -0.0030 -0.0083 -0.0001 0.0035 0.0032 0.0132 0.0005 -0.0038 -0.0044 0.0073 0.0065 ( 50.82%) -0.7129* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0003 0.0005 -0.0004 -0.0001 0.5555 0.0142 0.0096 0.0024 -0.0240 0.0005 -0.0004 -0.0001 -0.8304 -0.0202 -0.0167 -0.0032 -0.0017 0.0002 -0.0071 -0.0016 0.0020 -0.0007 0.0082 0.0019 -0.0137 -0.0039 449. (0.05054) BD*( 1) C 2 - C 7 ( 49.12%) 0.7009* C 2 s( 33.37%)p 1.99( 66.56%)d 0.00( 0.08%) 0.0000 -0.5776 0.0102 0.0006 -0.0009 -0.4936 0.0067 0.0069 0.0005 0.5485 0.0143 -0.0116 -0.0012 -0.3472 0.0073 0.0035 0.0000 0.0149 0.0093 -0.0123 -0.0015 0.0117 0.0061 0.0073 -0.0015 0.0092 -0.0004 ( 50.88%) -0.7133* C 7 s( 35.71%)p 1.80( 64.23%)d 0.00( 0.06%) 0.0000 -0.5974 0.0131 0.0028 -0.0001 0.4367 0.0141 -0.0035 -0.0011 -0.5773 0.0069 0.0011 0.0018 0.3433 0.0124 -0.0043 -0.0004 0.0156 -0.0048 -0.0094 -0.0015 0.0123 -0.0022 0.0034 0.0021 0.0062 0.0027 450. (0.01605) BD*( 1) C 3 - C 4 ( 49.72%) 0.7051* C 3 s( 35.90%)p 1.78( 63.99%)d 0.00( 0.11%) 0.0000 -0.5989 0.0161 0.0030 0.0004 0.2024 -0.0366 0.0024 -0.0012 0.7642 -0.0094 -0.0121 0.0009 0.1134 -0.0239 0.0019 -0.0007 -0.0040 -0.0053 -0.0121 0.0069 -0.0008 -0.0035 0.0217 0.0051 0.0186 -0.0003 ( 50.28%) -0.7091* C 4 s( 35.69%)p 1.80( 64.19%)d 0.00( 0.11%) -0.0001 -0.5973 0.0132 0.0003 0.0001 -0.1551 -0.0283 -0.0082 -0.0019 -0.7805 0.0357 -0.0099 -0.0016 -0.0772 -0.0202 -0.0052 -0.0012 -0.0121 -0.0029 -0.0153 0.0086 -0.0062 -0.0019 0.0168 0.0072 0.0174 0.0002 451. (0.01600) BD*( 1) C 3 - H 15 ( 40.05%) 0.6328* C 3 s( 27.69%)p 2.61( 72.27%)d 0.00( 0.04%) 0.0004 -0.5258 -0.0192 -0.0007 0.0005 0.4963 0.0023 0.0007 -0.0011 -0.5951 -0.0124 0.0022 0.0027 0.3494 0.0021 0.0006 -0.0009 0.0115 0.0097 -0.0077 -0.0027 0.0082 0.0066 0.0027 0.0005 0.0050 0.0012 ( 59.95%) -0.7743* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0021 -0.0009 -0.0117 0.0148 -0.0082 452. (0.01609) BD*( 1) C 4 - C 5 ( 50.27%) 0.7090* C 4 s( 35.60%)p 1.81( 64.29%)d 0.00( 0.11%) 0.0001 0.5965 -0.0134 -0.0003 -0.0002 0.4514 0.0100 0.0111 0.0022 -0.5771 0.0489 -0.0035 -0.0002 0.3216 0.0050 0.0076 0.0015 -0.0132 -0.0089 0.0242 -0.0045 -0.0101 -0.0057 -0.0016 -0.0001 -0.0119 0.0024 ( 49.73%) -0.7052* C 5 s( 35.83%)p 1.79( 64.06%)d 0.00( 0.11%) -0.0000 0.5984 -0.0161 -0.0030 -0.0004 -0.4861 0.0352 0.0031 0.0006 0.5317 0.0147 -0.0118 0.0013 -0.3457 0.0231 0.0025 0.0003 -0.0136 -0.0081 0.0185 -0.0024 -0.0109 -0.0051 -0.0112 0.0030 -0.0146 0.0032 453. (0.01372) BD*( 1) C 4 - H 14 ( 39.91%) 0.6317* C 4 s( 28.60%)p 2.50( 71.36%)d 0.00( 0.04%) -0.0004 0.5343 0.0224 0.0005 0.0003 -0.6786 -0.0089 -0.0006 0.0022 -0.2290 -0.0032 -0.0002 0.0007 -0.4478 -0.0059 -0.0004 0.0014 0.0066 0.0045 0.0112 0.0076 0.0046 0.0030 0.0098 0.0062 0.0000 -0.0002 ( 60.09%) -0.7752* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0011 0.0160 0.0054 0.0105 454. (0.02140) BD*( 1) C 5 - C 6 ( 50.54%) 0.7109* C 5 s( 36.32%)p 1.75( 63.57%)d 0.00( 0.10%) 0.0000 0.6026 -0.0059 0.0025 0.0009 0.6460 -0.0208 -0.0111 0.0011 0.1895 0.0246 -0.0079 0.0035 0.4255 -0.0149 -0.0073 0.0008 0.0120 0.0020 0.0244 0.0032 0.0070 0.0018 0.0032 0.0097 -0.0102 0.0039 ( 49.46%) -0.7033* C 6 s( 35.60%)p 1.81( 64.32%)d 0.00( 0.08%) -0.0001 0.5966 0.0109 0.0015 0.0001 -0.6439 0.0081 0.0048 0.0000 -0.2136 0.0224 -0.0005 -0.0004 -0.4270 0.0048 0.0030 -0.0000 0.0034 0.0065 0.0217 0.0050 0.0021 0.0046 0.0089 0.0089 -0.0053 0.0025 455. (0.35982) BD*( 2) C 5 - C 6 ( 50.47%) 0.7104* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0010 -0.0002 0.0005 0.0000 -0.5562 -0.0147 -0.0101 -0.0023 0.0298 0.0010 0.0012 -0.0000 0.8297 0.0211 0.0169 0.0030 -0.0058 -0.0009 0.0055 0.0017 0.0094 0.0017 -0.0068 -0.0020 0.0104 0.0036 ( 49.53%) -0.7038* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0007 0.0002 0.0002 0.0001 -0.5586 -0.0062 -0.0129 -0.0021 0.0299 -0.0011 0.0014 0.0002 0.8283 0.0085 0.0179 0.0032 -0.0053 0.0022 -0.0059 -0.0028 0.0063 -0.0032 0.0073 0.0036 -0.0135 -0.0059 456. (0.01595) BD*( 1) C 5 - H 13 ( 40.05%) 0.6329* C 5 s( 27.72%)p 2.61( 72.23%)d 0.00( 0.04%) -0.0004 0.5262 0.0188 0.0007 -0.0005 -0.1858 0.0032 -0.0015 -0.0001 -0.8237 -0.0118 0.0015 0.0030 -0.0955 0.0025 -0.0013 -0.0001 0.0059 0.0050 0.0018 -0.0025 0.0028 0.0028 -0.0130 -0.0094 -0.0086 -0.0045 ( 59.95%) -0.7743* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0021 0.0009 0.0040 0.0201 0.0019 457. (0.05068) BD*( 1) C 6 - C 7 ( 49.12%) 0.7008* C 6 s( 33.29%)p 2.00( 66.63%)d 0.00( 0.08%) 0.0000 -0.5769 0.0103 0.0007 -0.0010 -0.2030 0.0131 0.0009 -0.0000 -0.7829 -0.0080 0.0144 0.0014 -0.1081 0.0097 -0.0000 -0.0002 -0.0058 -0.0060 -0.0051 0.0038 -0.0022 -0.0035 0.0199 0.0076 0.0142 0.0029 ( 50.88%) -0.7133* C 7 s( 35.77%)p 1.79( 64.18%)d 0.00( 0.06%) -0.0000 -0.5979 0.0128 0.0014 0.0000 0.1549 0.0166 -0.0027 -0.0002 0.7820 0.0028 -0.0034 -0.0023 0.0760 0.0100 -0.0030 0.0002 -0.0079 0.0031 -0.0008 -0.0040 -0.0045 0.0020 0.0177 -0.0029 0.0116 0.0014 458. (0.01631) BD*( 1) C 6 - C 9 ( 49.53%) 0.7037* C 6 s( 30.99%)p 2.23( 68.96%)d 0.00( 0.05%) 0.0001 -0.5567 -0.0036 0.0013 0.0009 -0.4808 -0.0008 0.0054 0.0016 0.5826 -0.0083 -0.0066 -0.0015 -0.3448 -0.0002 0.0034 0.0011 0.0051 0.0110 -0.0123 0.0004 0.0049 0.0071 0.0055 -0.0008 0.0084 -0.0010 ( 50.47%) -0.7104* C 9 s( 30.70%)p 2.25( 69.20%)d 0.00( 0.10%) -0.0003 -0.5538 -0.0168 0.0035 -0.0003 0.4795 -0.0096 -0.0082 -0.0001 -0.5832 0.0030 0.0104 0.0002 0.3488 -0.0059 -0.0066 0.0001 0.0216 -0.0005 -0.0141 0.0008 0.0158 -0.0005 0.0033 0.0004 0.0075 -0.0003 459. (0.02194) BD*( 1) C 7 - O 8 ( 64.40%) 0.8025* C 7 s( 28.07%)p 2.56( 71.85%)d 0.00( 0.08%) 0.0000 -0.5280 -0.0439 -0.0003 0.0003 -0.7244 0.0349 0.0107 0.0036 -0.2241 0.0141 0.0037 0.0016 -0.3751 0.0361 0.0070 0.0009 -0.0094 0.0052 -0.0193 0.0068 -0.0049 0.0035 -0.0120 0.0089 0.0055 -0.0007 ( 35.60%) -0.5967* O 8 s( 37.89%)p 1.63( 61.80%)d 0.01( 0.31%) -0.0000 -0.6155 -0.0066 0.0043 0.0004 0.5732 -0.0207 -0.0016 -0.0027 0.2220 -0.0066 0.0001 -0.0009 0.4895 -0.0035 0.0052 -0.0024 -0.0201 -0.0017 -0.0429 -0.0026 -0.0159 -0.0010 -0.0241 -0.0024 -0.0027 0.0009 460. (0.64265) BD*( 2) C 7 - O 8 ( 77.30%) 0.8792* C 7 s( 0.48%)p99.99( 99.40%)d 0.25( 0.12%) 0.0005 0.0591 -0.0100 0.0344 -0.0018 -0.5063 -0.0355 0.0219 -0.0055 0.0634 -0.0076 0.0106 -0.0012 0.8553 -0.0027 0.0103 0.0066 -0.0041 -0.0011 0.0086 -0.0077 0.0087 -0.0029 -0.0161 0.0048 0.0257 -0.0055 ( 22.70%) -0.4765* O 8 s( 0.33%)p99.99( 99.50%)d 0.52( 0.17%) -0.0004 -0.0560 -0.0108 0.0017 -0.0004 -0.6906 0.0035 0.0087 -0.0001 0.0451 0.0017 0.0032 0.0001 0.7183 -0.0068 0.0039 0.0018 0.0074 0.0003 -0.0029 -0.0005 -0.0104 0.0002 0.0203 0.0012 -0.0334 -0.0009 461. (0.01216) BD*( 1) C 9 - H 10 ( 39.85%) 0.6313* C 9 s( 23.01%)p 3.34( 76.90%)d 0.00( 0.09%) 0.0001 -0.4797 0.0036 -0.0003 0.0004 -0.8133 0.0007 -0.0011 -0.0010 -0.0184 -0.0094 0.0054 0.0002 0.3270 0.0092 0.0031 0.0024 -0.0034 -0.0001 0.0196 0.0010 0.0008 -0.0002 -0.0210 -0.0019 0.0083 0.0004 ( 60.15%) -0.7756* H 10 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0019 0.0001 0.0143 0.0003 -0.0050 462. (0.01198) BD*( 1) C 9 - H 11 ( 39.70%) 0.6301* C 9 s( 23.01%)p 3.34( 76.90%)d 0.00( 0.09%) 0.0001 -0.4797 0.0039 -0.0019 0.0001 -0.0633 0.0076 -0.0005 0.0024 -0.1157 -0.0104 0.0032 0.0000 -0.8668 -0.0020 -0.0051 -0.0009 -0.0003 -0.0012 -0.0024 0.0000 -0.0086 -0.0010 0.0014 -0.0003 -0.0282 -0.0022 ( 60.30%) -0.7765* H 11 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0023 -0.0000 0.0017 0.0025 0.0152 463. (0.00585) BD*( 1) C 9 - H 12 ( 40.16%) 0.6337* C 9 s( 23.28%)p 3.29( 76.64%)d 0.00( 0.08%) -0.0001 0.4824 -0.0073 0.0013 0.0002 -0.3210 -0.0147 0.0026 -0.0001 -0.8027 0.0017 -0.0070 0.0013 -0.1363 -0.0098 0.0018 0.0001 0.0179 0.0028 0.0065 -0.0019 0.0082 0.0014 -0.0138 -0.0030 -0.0131 -0.0011 ( 59.84%) -0.7736* H 12 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0007 0.0004 0.0059 0.0142 0.0025 464. (0.01055) BD*( 1) C 19 - C 20 ( 50.43%) 0.7101* C 19 s( 34.38%)p 1.91( 65.53%)d 0.00( 0.09%) 0.0001 0.5862 -0.0110 -0.0055 0.0000 0.2025 -0.0124 -0.0011 -0.0011 0.6918 -0.0143 -0.0045 -0.0002 0.3672 -0.0234 -0.0026 -0.0020 0.0097 0.0013 0.0065 -0.0010 0.0169 0.0037 -0.0205 0.0020 -0.0074 -0.0004 ( 49.57%) -0.7041* C 20 s( 30.88%)p 2.23( 68.95%)d 0.01( 0.17%) 0.0002 0.5552 0.0232 0.0002 0.0001 -0.1679 0.0009 0.0046 0.0006 -0.7212 0.0212 0.0116 -0.0005 -0.3747 0.0075 0.0079 -0.0003 0.0141 -0.0002 0.0077 -0.0003 0.0283 -0.0002 -0.0244 0.0006 -0.0084 0.0004 465. (0.01068) BD*( 1) C 19 - C 24 ( 50.65%) 0.7117* C 19 s( 34.31%)p 1.91( 65.60%)d 0.00( 0.09%) 0.0001 0.5856 -0.0107 -0.0063 -0.0000 -0.2548 0.0066 0.0034 0.0005 -0.0126 0.0152 0.0016 0.0021 -0.7681 0.0258 0.0037 0.0010 -0.0013 0.0004 0.0162 -0.0000 -0.0029 0.0023 0.0005 0.0032 0.0253 0.0016 ( 49.35%) -0.7025* C 24 s( 31.01%)p 2.22( 68.81%)d 0.01( 0.18%) 0.0002 0.5564 0.0228 0.0005 0.0001 0.2930 -0.0118 -0.0025 0.0004 -0.0033 0.0038 -0.0012 -0.0001 0.7756 -0.0203 -0.0126 0.0008 0.0002 0.0002 0.0223 0.0002 0.0008 0.0002 0.0043 0.0001 0.0353 0.0001 466. (0.01944) BD*( 1) C 19 - H 28 ( 38.78%) 0.6228* C 19 s( 30.61%)p 2.27( 69.35%)d 0.00( 0.04%) -0.0002 0.5530 0.0114 0.0121 0.0002 -0.0868 0.0000 0.0057 0.0009 -0.6877 0.0002 -0.0075 -0.0065 0.4613 0.0000 0.0066 0.0035 0.0029 -0.0008 -0.0038 -0.0002 -0.0148 -0.0056 -0.0087 -0.0037 -0.0030 -0.0002 ( 61.22%) -0.7824* H 28 s( 99.76%)p 0.00( 0.24%) 0.9988 0.0027 -0.0006 0.0042 0.0400 -0.0272 467. (0.33984) BD*( 1) C 19 -Br 29 ( 82.20%) 0.9066* C 19 s( 0.97%)p99.99( 98.96%)d 0.07( 0.07%) 0.0000 -0.0842 -0.0486 0.0142 0.0023 -0.9348 -0.0945 0.0195 0.0084 0.2137 0.0172 -0.0050 -0.0028 0.2440 0.0273 -0.0041 -0.0016 0.0121 -0.0008 0.0092 -0.0024 -0.0015 0.0011 -0.0178 0.0043 0.0115 -0.0015 ( 17.80%) -0.4219*Br 29 s( 5.55%)p17.01( 94.42%)d 0.01( 0.03%) -0.0000 -0.0000 -0.0001 -0.2356 0.0029 0.0007 0.0004 -0.0001 -0.0000 0.0000 0.0001 0.9028 -0.0092 0.0014 -0.0003 -0.0002 -0.0000 -0.0000 -0.0000 -0.3198 0.0044 0.0004 0.0001 0.0001 0.0000 -0.0000 -0.0000 -0.1636 0.0010 -0.0007 0.0001 0.0000 0.0000 -0.0000 0.0094 0.0002 0.0000 0.0000 0.0040 0.0003 0.0000 0.0000 -0.0018 0.0003 -0.0000 -0.0000 -0.0109 -0.0002 -0.0000 -0.0000 0.0078 0.0003 0.0000 468. (0.01411) BD*( 1) C 20 - H 21 ( 37.62%) 0.6134* C 20 s( 22.59%)p 3.42( 77.29%)d 0.01( 0.13%) -0.0002 0.4752 -0.0067 -0.0029 -0.0003 -0.7388 -0.0114 0.0024 -0.0005 0.4286 -0.0055 0.0037 0.0011 0.2077 -0.0089 0.0030 0.0003 -0.0214 -0.0006 -0.0080 -0.0019 0.0024 0.0011 0.0217 0.0007 -0.0156 -0.0013 ( 62.38%) -0.7898* H 21 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0027 0.0002 0.0129 -0.0038 -0.0036 469. (0.00630) BD*( 1) C 20 - H 22 ( 39.02%) 0.6247* C 20 s( 23.42%)p 3.27( 76.48%)d 0.00( 0.10%) 0.0003 -0.4839 0.0040 -0.0027 -0.0001 -0.4505 -0.0034 -0.0034 -0.0005 0.1180 0.0169 -0.0019 0.0005 -0.7399 -0.0094 -0.0050 0.0008 0.0070 0.0006 -0.0229 -0.0026 0.0124 0.0002 -0.0035 -0.0025 -0.0168 -0.0028 ( 60.98%) -0.7809* H 22 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0003 -0.0001 0.0073 -0.0026 0.0111 470. (0.00915) BD*( 1) C 20 - H 23 ( 39.15%) 0.6257* C 20 s( 23.16%)p 3.31( 76.73%)d 0.00( 0.11%) 0.0001 -0.4811 0.0110 -0.0005 -0.0000 -0.4704 0.0028 -0.0034 -0.0004 -0.5278 0.0082 -0.0051 0.0008 0.5167 0.0200 0.0011 -0.0003 -0.0156 -0.0009 0.0198 0.0023 0.0195 0.0034 0.0005 -0.0000 -0.0091 0.0019 ( 60.85%) -0.7801* H 23 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0018 -0.0002 0.0078 0.0085 -0.0080 471. (0.00935) BD*( 1) C 24 - H 25 ( 39.03%) 0.6247* C 24 s( 23.06%)p 3.33( 76.83%)d 0.00( 0.11%) 0.0001 -0.4801 0.0117 -0.0022 -0.0001 -0.4404 -0.0105 -0.0021 -0.0001 -0.5627 -0.0142 -0.0038 0.0013 0.5071 -0.0127 0.0075 -0.0010 -0.0232 -0.0007 0.0134 0.0030 0.0172 0.0042 0.0059 -0.0001 0.0053 0.0012 ( 60.97%) -0.7809* H 25 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0019 -0.0002 0.0070 0.0087 -0.0083 472. (0.00671) BD*( 1) C 24 - H 26 ( 38.86%) 0.6234* C 24 s( 23.26%)p 3.30( 76.64%)d 0.00( 0.10%) -0.0003 0.4822 -0.0044 0.0030 0.0000 0.0586 0.0031 0.0012 0.0010 -0.7908 -0.0170 -0.0043 0.0003 -0.3704 0.0089 -0.0055 0.0008 -0.0047 -0.0002 -0.0010 -0.0007 0.0151 0.0042 -0.0254 -0.0023 -0.0112 -0.0017 ( 61.14%) -0.7819* H 26 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0005 0.0001 -0.0016 0.0121 0.0050 473. (0.01551) BD*( 1) C 24 - H 27 ( 37.83%) 0.6151* C 24 s( 22.71%)p 3.40( 77.16%)d 0.01( 0.13%) -0.0001 0.4765 -0.0056 -0.0055 -0.0003 -0.8454 -0.0034 0.0044 -0.0018 0.2371 0.0058 0.0017 0.0007 -0.0201 0.0157 -0.0055 -0.0005 -0.0172 -0.0005 -0.0092 0.0012 0.0027 -0.0005 0.0249 0.0018 -0.0179 -0.0005 ( 62.17%) -0.7885* H 27 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0027 0.0000 0.0123 -0.0031 -0.0003 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) C 1 - H 16 14.0 81.5 13.3 86.3 1.4 -- -- -- 3. BD ( 1) C 1 - H 17 112.3 15.6 113.7 14.9 1.5 -- -- -- 5. BD ( 1) C 2 - C 3 121.6 199.8 -- -- -- 58.0 18.4 1.3 6. BD ( 2) C 2 - C 3 121.6 199.8 146.3 357.9 90.2 146.2 357.6 89.8 7. BD ( 1) C 2 - C 7 64.8 310.9 -- -- -- 115.9 128.2 2.6 8. BD ( 1) C 3 - C 4 97.0 256.8 -- -- -- 82.4 75.6 1.3 10. BD ( 1) C 4 - C 5 65.2 310.5 64.8 311.7 1.2 -- -- -- 12. BD ( 1) C 5 - C 6 57.8 17.4 58.1 18.8 1.2 -- -- -- 13. BD ( 2) C 5 - C 6 57.8 17.4 33.9 176.9 89.9 34.1 177.0 89.8 15. BD ( 1) C 6 - C 7 82.7 76.3 -- -- -- 96.0 257.8 2.0 17. BD ( 1) C 7 - O 8 57.6 18.9 64.9 16.9 7.5 129.7 201.4 7.6 18. BD ( 2) C 7 - O 8 57.6 18.9 31.3 172.9 86.4 136.5 355.8 98.4 19. BD ( 1) C 9 - H 10 111.3 1.4 112.7 1.6 1.4 -- -- -- 20. BD ( 1) C 9 - H 11 9.3 58.8 8.7 66.4 1.3 -- -- -- 22. BD ( 1) C 19 - C 20 63.1 74.8 64.1 74.4 1.1 116.9 256.8 1.8 23. BD ( 1) C 19 - C 24 160.8 181.6 161.7 178.5 1.3 20.6 359.8 1.5 24. BD ( 1) C 19 - H 28 57.1 266.1 56.3 263.5 2.3 -- -- -- 25. BD ( 1) C 19 -Br 29 99.6 340.5 104.5 347.4 8.4 -- -- -- 26. BD ( 1) C 20 - H 21 77.0 151.9 76.8 150.2 1.6 -- -- -- 58. LP ( 1) C 4 -- -- 33.9 177.1 -- -- -- -- 59. LP ( 1) O 8 -- -- 47.6 36.8 -- -- -- -- 60. LP ( 2) O 8 -- -- 73.9 283.2 -- -- -- -- 62. LP ( 2)Br 29 -- -- 55.3 259.3 -- -- -- -- 63. LP ( 3)Br 29 -- -- 36.8 57.3 -- -- -- -- 448. BD*( 2) C 2 - C 3 121.6 199.8 146.3 357.9 90.2 146.2 357.6 89.8 455. BD*( 2) C 5 - C 6 57.8 17.4 33.9 176.9 89.9 34.1 177.0 89.8 460. BD*( 2) C 7 - O 8 57.6 18.9 31.3 172.9 86.4 136.5 355.8 98.4 467. BD*( 1) C 19 -Br 29 99.6 340.5 104.5 347.4 8.4 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 /108. RY*( 1) C 3 1.41 1.98 0.047 1. BD ( 1) C 1 - C 2 /196. RY*( 1) C 7 1.48 1.78 0.046 1. BD ( 1) C 1 - C 2 /201. RY*( 6) C 7 0.59 2.82 0.036 1. BD ( 1) C 1 - C 2 /444. BD*( 1) C 1 - H 16 0.57 1.01 0.022 1. BD ( 1) C 1 - C 2 /445. BD*( 1) C 1 - H 17 0.61 1.02 0.022 1. BD ( 1) C 1 - C 2 /447. BD*( 1) C 2 - C 3 2.04 1.21 0.044 1. BD ( 1) C 1 - C 2 /449. BD*( 1) C 2 - C 7 1.48 1.16 0.037 1. BD ( 1) C 1 - C 2 /450. BD*( 1) C 3 - C 4 2.84 1.20 0.052 1. BD ( 1) C 1 - C 2 /457. BD*( 1) C 6 - C 7 2.63 1.16 0.050 2. BD ( 1) C 1 - H 16 / 88. RY*( 3) C 2 0.77 1.14 0.027 2. BD ( 1) C 1 - H 16 /447. BD*( 1) C 2 - C 3 2.01 1.09 0.042 2. BD ( 1) C 1 - H 16 /448. BD*( 2) C 2 - C 3 3.20 0.54 0.041 3. BD ( 1) C 1 - H 17 /447. BD*( 1) C 2 - C 3 1.92 1.09 0.041 3. BD ( 1) C 1 - H 17 /448. BD*( 2) C 2 - C 3 3.02 0.54 0.040 4. BD ( 1) C 1 - H 18 / 87. RY*( 2) C 2 0.71 1.67 0.031 4. BD ( 1) C 1 - H 18 /449. BD*( 1) C 2 - C 7 4.13 1.04 0.059 5. BD ( 1) C 2 - C 3 / 64. RY*( 1) C 1 0.80 1.44 0.030 5. BD ( 1) C 2 - C 3 /130. RY*( 1) C 4 1.41 1.92 0.047 5. BD ( 1) C 2 - C 3 /131. RY*( 2) C 4 1.44 1.93 0.047 5. BD ( 1) C 2 - C 3 /198. RY*( 3) C 7 1.30 2.18 0.048 5. BD ( 1) C 2 - C 3 /443. BD*( 1) C 1 - C 2 1.91 1.11 0.041 5. BD ( 1) C 2 - C 3 /449. BD*( 1) C 2 - C 7 2.60 1.23 0.051 5. BD ( 1) C 2 - C 3 /450. BD*( 1) C 3 - C 4 3.48 1.27 0.059 5. BD ( 1) C 2 - C 3 /451. BD*( 1) C 3 - H 15 1.03 1.13 0.030 5. BD ( 1) C 2 - C 3 /453. BD*( 1) C 4 - H 14 2.34 1.13 0.046 5. BD ( 1) C 2 - C 3 /459. BD*( 1) C 7 - O 8 3.37 1.18 0.056 6. BD ( 2) C 2 - C 3 / 58. LP ( 1) C 4 42.81 0.14 0.088 6. BD ( 2) C 2 - C 3 /132. RY*( 3) C 4 1.50 0.67 0.031 6. BD ( 2) C 2 - C 3 /444. BD*( 1) C 1 - H 16 3.00 0.64 0.042 6. BD ( 2) C 2 - C 3 /445. BD*( 1) C 1 - H 17 3.14 0.64 0.043 6. BD ( 2) C 2 - C 3 /460. BD*( 2) C 7 - O 8 26.69 0.25 0.081 7. BD ( 1) C 2 - C 7 / 64. RY*( 1) C 1 1.12 1.41 0.036 7. BD ( 1) C 2 - C 7 /108. RY*( 1) C 3 1.42 2.01 0.048 7. BD ( 1) C 2 - C 7 /109. RY*( 2) C 3 0.87 1.72 0.035 7. BD ( 1) C 2 - C 7 /174. RY*( 1) C 6 1.25 2.05 0.045 7. BD ( 1) C 2 - C 7 /175. RY*( 2) C 6 0.84 1.84 0.035 7. BD ( 1) C 2 - C 7 /219. RY*( 2) O 8 0.56 1.48 0.026 7. BD ( 1) C 2 - C 7 /443. BD*( 1) C 1 - C 2 1.30 1.08 0.034 7. BD ( 1) C 2 - C 7 /446. BD*( 1) C 1 - H 18 0.86 1.06 0.027 7. BD ( 1) C 2 - C 7 /447. BD*( 1) C 2 - C 3 3.11 1.25 0.056 7. BD ( 1) C 2 - C 7 /451. BD*( 1) C 3 - H 15 2.54 1.09 0.047 7. BD ( 1) C 2 - C 7 /457. BD*( 1) C 6 - C 7 2.76 1.20 0.052 7. BD ( 1) C 2 - C 7 /458. BD*( 1) C 6 - C 9 3.12 1.08 0.052 7. BD ( 1) C 2 - C 7 /459. BD*( 1) C 7 - O 8 1.38 1.15 0.036 8. BD ( 1) C 3 - C 4 / 86. RY*( 1) C 2 1.00 2.07 0.041 8. BD ( 1) C 3 - C 4 / 87. RY*( 2) C 2 1.67 1.85 0.050 8. BD ( 1) C 3 - C 4 /152. RY*( 1) C 5 0.74 2.05 0.035 8. BD ( 1) C 3 - C 4 /153. RY*( 2) C 5 1.85 1.75 0.051 8. BD ( 1) C 3 - C 4 /443. BD*( 1) C 1 - C 2 3.76 1.11 0.058 8. BD ( 1) C 3 - C 4 /447. BD*( 1) C 2 - C 3 3.63 1.28 0.061 8. BD ( 1) C 3 - C 4 /451. BD*( 1) C 3 - H 15 1.03 1.12 0.030 8. BD ( 1) C 3 - C 4 /452. BD*( 1) C 4 - C 5 2.86 1.26 0.054 8. BD ( 1) C 3 - C 4 /453. BD*( 1) C 4 - H 14 1.10 1.13 0.032 8. BD ( 1) C 3 - C 4 /456. BD*( 1) C 5 - H 13 2.74 1.12 0.050 9. BD ( 1) C 3 - H 15 / 86. RY*( 1) C 2 2.04 1.89 0.056 9. BD ( 1) C 3 - H 15 /130. RY*( 1) C 4 1.41 1.74 0.044 9. BD ( 1) C 3 - H 15 /447. BD*( 1) C 2 - C 3 0.90 1.10 0.028 9. BD ( 1) C 3 - H 15 /449. BD*( 1) C 2 - C 7 4.56 1.05 0.062 9. BD ( 1) C 3 - H 15 /450. BD*( 1) C 3 - C 4 0.58 1.09 0.022 9. BD ( 1) C 3 - H 15 /452. BD*( 1) C 4 - C 5 3.72 1.09 0.057 10. BD ( 1) C 4 - C 5 /108. RY*( 1) C 3 0.71 2.04 0.034 10. BD ( 1) C 4 - C 5 /109. RY*( 2) C 3 1.89 1.75 0.052 10. BD ( 1) C 4 - C 5 /174. RY*( 1) C 6 1.01 2.08 0.041 10. BD ( 1) C 4 - C 5 /175. RY*( 2) C 6 1.75 1.86 0.051 10. BD ( 1) C 4 - C 5 /450. BD*( 1) C 3 - C 4 2.86 1.26 0.054 10. BD ( 1) C 4 - C 5 /451. BD*( 1) C 3 - H 15 2.77 1.12 0.050 10. BD ( 1) C 4 - C 5 /453. BD*( 1) C 4 - H 14 1.08 1.12 0.031 10. BD ( 1) C 4 - C 5 /454. BD*( 1) C 5 - C 6 3.58 1.28 0.061 10. BD ( 1) C 4 - C 5 /456. BD*( 1) C 5 - H 13 1.01 1.12 0.030 10. BD ( 1) C 4 - C 5 /458. BD*( 1) C 6 - C 9 3.76 1.11 0.058 11. BD ( 1) C 4 - H 14 /108. RY*( 1) C 3 1.61 1.87 0.049 11. BD ( 1) C 4 - H 14 /152. RY*( 1) C 5 1.59 1.87 0.049 11. BD ( 1) C 4 - H 14 /447. BD*( 1) C 2 - C 3 3.72 1.10 0.057 11. BD ( 1) C 4 - H 14 /450. BD*( 1) C 3 - C 4 0.67 1.09 0.024 11. BD ( 1) C 4 - H 14 /452. BD*( 1) C 4 - C 5 0.64 1.09 0.024 11. BD ( 1) C 4 - H 14 /454. BD*( 1) C 5 - C 6 3.64 1.11 0.057 12. BD ( 1) C 5 - C 6 /130. RY*( 1) C 4 1.42 1.92 0.047 12. BD ( 1) C 5 - C 6 /131. RY*( 2) C 4 1.44 1.93 0.047 12. BD ( 1) C 5 - C 6 /198. RY*( 3) C 7 1.30 2.18 0.048 12. BD ( 1) C 5 - C 6 /240. RY*( 1) C 9 0.79 1.43 0.030 12. BD ( 1) C 5 - C 6 /452. BD*( 1) C 4 - C 5 3.44 1.27 0.059 12. BD ( 1) C 5 - C 6 /453. BD*( 1) C 4 - H 14 2.32 1.13 0.046 12. BD ( 1) C 5 - C 6 /456. BD*( 1) C 5 - H 13 1.02 1.13 0.030 12. BD ( 1) C 5 - C 6 /457. BD*( 1) C 6 - C 7 2.62 1.23 0.051 12. BD ( 1) C 5 - C 6 /458. BD*( 1) C 6 - C 9 1.97 1.11 0.042 12. BD ( 1) C 5 - C 6 /459. BD*( 1) C 7 - O 8 3.34 1.18 0.056 13. BD ( 2) C 5 - C 6 / 58. LP ( 1) C 4 42.35 0.14 0.088 13. BD ( 2) C 5 - C 6 /132. RY*( 3) C 4 1.51 0.67 0.031 13. BD ( 2) C 5 - C 6 /202. RY*( 7) C 7 0.59 1.14 0.025 13. BD ( 2) C 5 - C 6 /241. RY*( 2) C 9 0.59 1.22 0.026 13. BD ( 2) C 5 - C 6 /460. BD*( 2) C 7 - O 8 26.30 0.25 0.080 13. BD ( 2) C 5 - C 6 /461. BD*( 1) C 9 - H 10 3.21 0.64 0.044 13. BD ( 2) C 5 - C 6 /462. BD*( 1) C 9 - H 11 2.92 0.64 0.041 14. BD ( 1) C 5 - H 13 /130. RY*( 1) C 4 1.41 1.74 0.044 14. BD ( 1) C 5 - H 13 /174. RY*( 1) C 6 2.06 1.90 0.056 14. BD ( 1) C 5 - H 13 /450. BD*( 1) C 3 - C 4 3.69 1.09 0.057 14. BD ( 1) C 5 - H 13 /452. BD*( 1) C 4 - C 5 0.56 1.09 0.022 14. BD ( 1) C 5 - H 13 /454. BD*( 1) C 5 - C 6 0.91 1.11 0.028 14. BD ( 1) C 5 - H 13 /457. BD*( 1) C 6 - C 7 4.57 1.05 0.062 15. BD ( 1) C 6 - C 7 / 86. RY*( 1) C 2 1.26 2.04 0.045 15. BD ( 1) C 6 - C 7 / 87. RY*( 2) C 2 0.77 1.82 0.034 15. BD ( 1) C 6 - C 7 /152. RY*( 1) C 5 1.34 2.01 0.047 15. BD ( 1) C 6 - C 7 /153. RY*( 2) C 5 0.87 1.72 0.035 15. BD ( 1) C 6 - C 7 /219. RY*( 2) O 8 0.73 1.48 0.030 15. BD ( 1) C 6 - C 7 /240. RY*( 1) C 9 1.06 1.40 0.034 15. BD ( 1) C 6 - C 7 /443. BD*( 1) C 1 - C 2 3.18 1.08 0.052 15. BD ( 1) C 6 - C 7 /449. BD*( 1) C 2 - C 7 2.83 1.20 0.052 15. BD ( 1) C 6 - C 7 /454. BD*( 1) C 5 - C 6 3.15 1.25 0.056 15. BD ( 1) C 6 - C 7 /456. BD*( 1) C 5 - H 13 2.54 1.09 0.047 15. BD ( 1) C 6 - C 7 /458. BD*( 1) C 6 - C 9 1.32 1.08 0.034 15. BD ( 1) C 6 - C 7 /459. BD*( 1) C 7 - O 8 1.35 1.15 0.035 15. BD ( 1) C 6 - C 7 /463. BD*( 1) C 9 - H 12 0.88 1.06 0.027 16. BD ( 1) C 6 - C 9 /152. RY*( 1) C 5 1.37 1.98 0.047 16. BD ( 1) C 6 - C 9 /196. RY*( 1) C 7 1.49 1.78 0.046 16. BD ( 1) C 6 - C 9 /201. RY*( 6) C 7 0.54 2.82 0.035 16. BD ( 1) C 6 - C 9 /449. BD*( 1) C 2 - C 7 2.65 1.16 0.050 16. BD ( 1) C 6 - C 9 /452. BD*( 1) C 4 - C 5 2.85 1.20 0.052 16. BD ( 1) C 6 - C 9 /454. BD*( 1) C 5 - C 6 2.11 1.22 0.045 16. BD ( 1) C 6 - C 9 /457. BD*( 1) C 6 - C 7 1.49 1.16 0.037 16. BD ( 1) C 6 - C 9 /461. BD*( 1) C 9 - H 10 0.59 1.01 0.022 16. BD ( 1) C 6 - C 9 /462. BD*( 1) C 9 - H 11 0.57 1.01 0.022 17. BD ( 1) C 7 - O 8 / 86. RY*( 1) C 2 0.62 2.31 0.034 17. BD ( 1) C 7 - O 8 /174. RY*( 1) C 6 0.64 2.32 0.034 17. BD ( 1) C 7 - O 8 /196. RY*( 1) C 7 1.24 2.09 0.046 17. BD ( 1) C 7 - O 8 /447. BD*( 1) C 2 - C 3 1.55 1.52 0.043 17. BD ( 1) C 7 - O 8 /449. BD*( 1) C 2 - C 7 1.78 1.47 0.046 17. BD ( 1) C 7 - O 8 /454. BD*( 1) C 5 - C 6 1.51 1.52 0.043 17. BD ( 1) C 7 - O 8 /457. BD*( 1) C 6 - C 7 1.78 1.47 0.046 17. BD ( 1) C 7 - O 8 /460. BD*( 2) C 7 - O 8 1.14 0.93 0.035 18. BD ( 2) C 7 - O 8 /448. BD*( 2) C 2 - C 3 4.92 0.36 0.040 18. BD ( 2) C 7 - O 8 /455. BD*( 2) C 5 - C 6 4.88 0.36 0.040 18. BD ( 2) C 7 - O 8 /460. BD*( 2) C 7 - O 8 1.11 0.33 0.020 19. BD ( 1) C 9 - H 10 /176. RY*( 3) C 6 0.57 1.14 0.023 19. BD ( 1) C 9 - H 10 /454. BD*( 1) C 5 - C 6 1.80 1.09 0.040 19. BD ( 1) C 9 - H 10 /455. BD*( 2) C 5 - C 6 3.29 0.54 0.041 20. BD ( 1) C 9 - H 11 /176. RY*( 3) C 6 0.72 1.13 0.026 20. BD ( 1) C 9 - H 11 /454. BD*( 1) C 5 - C 6 2.12 1.09 0.043 20. BD ( 1) C 9 - H 11 /455. BD*( 2) C 5 - C 6 3.04 0.54 0.040 21. BD ( 1) C 9 - H 12 /175. RY*( 2) C 6 0.72 1.68 0.031 21. BD ( 1) C 9 - H 12 /457. BD*( 1) C 6 - C 7 4.06 1.04 0.059 32. CR ( 1) C 1 / 86. RY*( 1) C 2 1.06 11.41 0.098 32. CR ( 1) C 1 /447. BD*( 1) C 2 - C 3 0.64 10.61 0.074 33. CR ( 1) C 2 / 66. RY*( 3) C 1 0.69 10.95 0.078 33. CR ( 1) C 2 /109. RY*( 2) C 3 1.78 11.09 0.125 33. CR ( 1) C 2 /198. RY*( 3) C 7 1.75 11.52 0.127 33. CR ( 1) C 2 /447. BD*( 1) C 2 - C 3 0.51 10.62 0.066 33. CR ( 1) C 2 /450. BD*( 1) C 3 - C 4 0.84 10.60 0.085 33. CR ( 1) C 2 /457. BD*( 1) C 6 - C 7 0.63 10.57 0.074 33. CR ( 1) C 2 /459. BD*( 1) C 7 - O 8 0.76 10.52 0.080 34. CR ( 1) C 3 / 86. RY*( 1) C 2 0.85 11.40 0.088 34. CR ( 1) C 3 / 87. RY*( 2) C 2 1.54 11.19 0.117 34. CR ( 1) C 3 /131. RY*( 2) C 4 1.46 11.26 0.114 34. CR ( 1) C 3 /443. BD*( 1) C 1 - C 2 0.92 10.44 0.088 34. CR ( 1) C 3 /449. BD*( 1) C 2 - C 7 0.78 10.56 0.082 34. CR ( 1) C 3 /452. BD*( 1) C 4 - C 5 0.70 10.59 0.077 35. CR ( 1) C 4 /109. RY*( 2) C 3 1.01 11.08 0.095 35. CR ( 1) C 4 /153. RY*( 2) C 5 1.01 11.08 0.095 35. CR ( 1) C 4 /447. BD*( 1) C 2 - C 3 0.76 10.61 0.081 35. CR ( 1) C 4 /454. BD*( 1) C 5 - C 6 0.74 10.61 0.080 36. CR ( 1) C 5 /131. RY*( 2) C 4 1.46 11.26 0.115 36. CR ( 1) C 5 /174. RY*( 1) C 6 0.84 11.41 0.088 36. CR ( 1) C 5 /175. RY*( 2) C 6 1.58 11.20 0.119 36. CR ( 1) C 5 /450. BD*( 1) C 3 - C 4 0.70 10.60 0.077 36. CR ( 1) C 5 /457. BD*( 1) C 6 - C 7 0.77 10.56 0.082 36. CR ( 1) C 5 /458. BD*( 1) C 6 - C 9 0.92 10.44 0.088 37. CR ( 1) C 6 /153. RY*( 2) C 5 1.78 11.09 0.126 37. CR ( 1) C 6 /198. RY*( 3) C 7 1.81 11.51 0.129 37. CR ( 1) C 6 /242. RY*( 3) C 9 0.83 11.08 0.086 37. CR ( 1) C 6 /449. BD*( 1) C 2 - C 7 0.64 10.57 0.074 37. CR ( 1) C 6 /452. BD*( 1) C 4 - C 5 0.85 10.60 0.085 37. CR ( 1) C 6 /454. BD*( 1) C 5 - C 6 0.54 10.62 0.068 37. CR ( 1) C 6 /459. BD*( 1) C 7 - O 8 0.75 10.52 0.079 38. CR ( 1) C 7 / 87. RY*( 2) C 2 1.28 11.24 0.107 38. CR ( 1) C 7 /175. RY*( 2) C 6 1.31 11.25 0.108 38. CR ( 1) C 7 /443. BD*( 1) C 1 - C 2 0.72 10.49 0.078 38. CR ( 1) C 7 /447. BD*( 1) C 2 - C 3 0.78 10.66 0.082 38. CR ( 1) C 7 /449. BD*( 1) C 2 - C 7 0.65 10.61 0.075 38. CR ( 1) C 7 /454. BD*( 1) C 5 - C 6 0.77 10.67 0.082 38. CR ( 1) C 7 /457. BD*( 1) C 6 - C 7 0.61 10.61 0.072 38. CR ( 1) C 7 /458. BD*( 1) C 6 - C 9 0.70 10.49 0.077 39. CR ( 1) O 8 /196. RY*( 1) C 7 4.43 20.00 0.267 39. CR ( 1) O 8 /449. BD*( 1) C 2 - C 7 0.60 19.38 0.097 39. CR ( 1) O 8 /457. BD*( 1) C 6 - C 7 0.60 19.38 0.097 39. CR ( 1) O 8 /460. BD*( 2) C 7 - O 8 0.58 18.84 0.114 40. CR ( 1) C 9 /174. RY*( 1) C 6 1.04 11.41 0.097 40. CR ( 1) C 9 /454. BD*( 1) C 5 - C 6 0.65 10.62 0.074 58. LP ( 1) C 4 /110. RY*( 3) C 3 1.81 0.56 0.038 58. LP ( 1) C 4 /132. RY*( 3) C 4 3.00 0.53 0.048 58. LP ( 1) C 4 /154. RY*( 3) C 5 2.50 0.57 0.046 58. LP ( 1) C 4 /448. BD*( 2) C 2 - C 3 69.65 0.15 0.107 58. LP ( 1) C 4 /455. BD*( 2) C 5 - C 6 67.14 0.15 0.106 59. LP ( 1) O 8 /196. RY*( 1) C 7 11.76 1.83 0.132 59. LP ( 1) O 8 /449. BD*( 1) C 2 - C 7 0.98 1.21 0.031 59. LP ( 1) O 8 /457. BD*( 1) C 6 - C 7 2.71 1.21 0.051 59. LP ( 1) O 8 /460. BD*( 2) C 7 - O 8 2.82 0.67 0.046 60. LP ( 2) O 8 /199. RY*( 4) C 7 0.86 2.44 0.042 60. LP ( 2) O 8 /200. RY*( 5) C 7 0.70 2.18 0.036 60. LP ( 2) O 8 /446. BD*( 1) C 1 - H 18 0.52 0.64 0.017 60. LP ( 2) O 8 /449. BD*( 1) C 2 - C 7 13.99 0.79 0.094 60. LP ( 2) O 8 /457. BD*( 1) C 6 - C 7 11.52 0.79 0.086 60. LP ( 2) O 8 /463. BD*( 1) C 9 - H 12 0.61 0.64 0.018 448. BD*( 2) C 2 - C 3 / 88. RY*( 3) C 2 0.90 0.61 0.048 448. BD*( 2) C 2 - C 3 /110. RY*( 3) C 3 3.10 0.41 0.073 448. BD*( 2) C 2 - C 3 /132. RY*( 3) C 4 0.56 0.38 0.030 448. BD*( 2) C 2 - C 3 /444. BD*( 1) C 1 - H 16 1.20 0.35 0.042 448. BD*( 2) C 2 - C 3 /445. BD*( 1) C 1 - H 17 1.25 0.36 0.043 455. BD*( 2) C 5 - C 6 /132. RY*( 3) C 4 0.53 0.38 0.030 455. BD*( 2) C 5 - C 6 /154. RY*( 3) C 5 2.40 0.42 0.067 455. BD*( 2) C 5 - C 6 /176. RY*( 3) C 6 0.90 0.60 0.049 455. BD*( 2) C 5 - C 6 /461. BD*( 1) C 9 - H 10 1.26 0.35 0.044 455. BD*( 2) C 5 - C 6 /462. BD*( 1) C 9 - H 11 1.12 0.35 0.041 460. BD*( 2) C 7 - O 8 /197. RY*( 2) C 7 2.10 1.49 0.088 460. BD*( 2) C 7 - O 8 /202. RY*( 7) C 7 1.54 0.89 0.058 460. BD*( 2) C 7 - O 8 /218. RY*( 1) O 8 1.22 0.50 0.039 460. BD*( 2) C 7 - O 8 /223. RY*( 6) O 8 0.58 2.37 0.059 460. BD*( 2) C 7 - O 8 /448. BD*( 2) C 2 - C 3 157.59 0.03 0.092 460. BD*( 2) C 7 - O 8 /455. BD*( 2) C 5 - C 6 149.42 0.04 0.092 460. BD*( 2) C 7 - O 8 /459. BD*( 1) C 7 - O 8 1.83 0.49 0.046 from unit 1 to unit 2 3. BD ( 1) C 1 - H 17 /468. BD*( 1) C 20 - H 21 0.11 0.89 0.009 3. BD ( 1) C 1 - H 17 /473. BD*( 1) C 24 - H 27 0.08 0.88 0.007 6. BD ( 2) C 2 - C 3 /473. BD*( 1) C 24 - H 27 0.11 0.63 0.008 17. BD ( 1) C 7 - O 8 /308. RY*( 2) C 19 0.26 1.39 0.017 17. BD ( 1) C 7 - O 8 /333. RY*( 5) C 20 0.07 1.71 0.010 17. BD ( 1) C 7 - O 8 /467. BD*( 1) C 19 -Br 29 0.96 0.83 0.028 18. BD ( 2) C 7 - O 8 /307. RY*( 1) C 19 0.23 1.07 0.014 18. BD ( 2) C 7 - O 8 /309. RY*( 3) C 19 0.08 1.29 0.009 18. BD ( 2) C 7 - O 8 /310. RY*( 4) C 19 0.06 1.24 0.008 18. BD ( 2) C 7 - O 8 /313. RY*( 7) C 19 0.14 2.08 0.016 18. BD ( 2) C 7 - O 8 /326. RY*( 20) C 19 0.05 3.49 0.013 18. BD ( 2) C 7 - O 8 /351. RY*( 1) H 21 0.06 1.46 0.009 18. BD ( 2) C 7 - O 8 /368. RY*( 3) C 24 0.06 1.21 0.008 18. BD ( 2) C 7 - O 8 /370. RY*( 5) C 24 0.13 1.34 0.012 18. BD ( 2) C 7 - O 8 /465. BD*( 1) C 19 - C 24 0.06 0.73 0.006 18. BD ( 2) C 7 - O 8 /466. BD*( 1) C 19 - H 28 0.23 0.80 0.012 18. BD ( 2) C 7 - O 8 /467. BD*( 1) C 19 -Br 29 11.28 0.23 0.048 18. BD ( 2) C 7 - O 8 /471. BD*( 1) C 24 - H 25 0.11 0.70 0.008 18. BD ( 2) C 7 - O 8 /473. BD*( 1) C 24 - H 27 0.17 0.71 0.010 19. BD ( 1) C 9 - H 10 /466. BD*( 1) C 19 - H 28 0.12 0.97 0.010 39. CR ( 1) O 8 /467. BD*( 1) C 19 -Br 29 0.44 18.74 0.089 58. LP ( 1) C 4 /467. BD*( 1) C 19 -Br 29 0.09 0.02 0.001 59. LP ( 1) O 8 /307. RY*( 1) C 19 0.07 1.42 0.009 59. LP ( 1) O 8 /310. RY*( 4) C 19 0.06 1.59 0.009 59. LP ( 1) O 8 /466. BD*( 1) C 19 - H 28 0.29 1.14 0.016 59. LP ( 1) O 8 /467. BD*( 1) C 19 -Br 29 5.87 0.57 0.056 59. LP ( 1) O 8 /468. BD*( 1) C 20 - H 21 0.19 1.05 0.013 59. LP ( 1) O 8 /470. BD*( 1) C 20 - H 23 0.26 1.05 0.015 60. LP ( 2) O 8 /466. BD*( 1) C 19 - H 28 0.09 0.72 0.007 60. LP ( 2) O 8 /467. BD*( 1) C 19 -Br 29 0.28 0.15 0.006 60. LP ( 2) O 8 /468. BD*( 1) C 20 - H 21 0.32 0.63 0.013 448. BD*( 2) C 2 - C 3 /473. BD*( 1) C 24 - H 27 0.14 0.35 0.014 460. BD*( 2) C 7 - O 8 /307. RY*( 1) C 19 0.05 0.75 0.010 460. BD*( 2) C 7 - O 8 /310. RY*( 4) C 19 0.05 0.92 0.011 460. BD*( 2) C 7 - O 8 /466. BD*( 1) C 19 - H 28 0.06 0.47 0.008 460. BD*( 2) C 7 - O 8 /473. BD*( 1) C 24 - H 27 0.09 0.38 0.009 from unit 2 to unit 1 22. BD ( 1) C 19 - C 20 /220. RY*( 3) O 8 0.48 1.65 0.025 22. BD ( 1) C 19 - C 20 /460. BD*( 2) C 7 - O 8 0.09 0.70 0.008 23. BD ( 1) C 19 - C 24 /196. RY*( 1) C 7 0.37 1.86 0.023 23. BD ( 1) C 19 - C 24 /202. RY*( 7) C 7 0.16 1.58 0.014 23. BD ( 1) C 19 - C 24 /218. RY*( 1) O 8 0.16 1.20 0.013 23. BD ( 1) C 19 - C 24 /220. RY*( 3) O 8 0.10 1.65 0.012 23. BD ( 1) C 19 - C 24 /221. RY*( 4) O 8 0.05 2.74 0.011 23. BD ( 1) C 19 - C 24 /460. BD*( 2) C 7 - O 8 0.07 0.70 0.008 24. BD ( 1) C 19 - H 28 /196. RY*( 1) C 7 0.14 1.72 0.014 24. BD ( 1) C 19 - H 28 /220. RY*( 3) O 8 0.11 1.52 0.012 24. BD ( 1) C 19 - H 28 /222. RY*( 5) O 8 0.07 2.21 0.011 24. BD ( 1) C 19 - H 28 /262. RY*( 1) H 10 0.06 1.30 0.008 24. BD ( 1) C 19 - H 28 /459. BD*( 1) C 7 - O 8 0.05 1.05 0.007 24. BD ( 1) C 19 - H 28 /460. BD*( 2) C 7 - O 8 0.53 0.56 0.019 25. BD ( 1) C 19 -Br 29 /196. RY*( 1) C 7 0.09 1.50 0.010 25. BD ( 1) C 19 -Br 29 /220. RY*( 3) O 8 0.17 1.29 0.013 25. BD ( 1) C 19 -Br 29 /460. BD*( 2) C 7 - O 8 0.17 0.34 0.008 31. BD ( 1) C 24 - H 27 /197. RY*( 2) C 7 0.07 2.01 0.011 31. BD ( 1) C 24 - H 27 /202. RY*( 7) C 7 0.08 1.40 0.010 31. BD ( 1) C 24 - H 27 /203. RY*( 8) C 7 0.06 2.82 0.012 31. BD ( 1) C 24 - H 27 /448. BD*( 2) C 2 - C 3 0.11 0.55 0.007 31. BD ( 1) C 24 - H 27 /460. BD*( 2) C 7 - O 8 0.31 0.52 0.013 467. BD*( 1) C 19 -Br 29 /196. RY*( 1) C 7 0.05 1.26 0.017 467. BD*( 1) C 19 -Br 29 /218. RY*( 1) O 8 0.05 0.60 0.012 467. BD*( 1) C 19 -Br 29 /220. RY*( 3) O 8 0.23 1.05 0.034 467. BD*( 1) C 19 -Br 29 /459. BD*( 1) C 7 - O 8 0.08 0.58 0.014 467. BD*( 1) C 19 -Br 29 /460. BD*( 2) C 7 - O 8 5.92 0.10 0.031 within unit 2 22. BD ( 1) C 19 - C 20 /366. RY*( 1) C 24 1.40 1.46 0.040 22. BD ( 1) C 19 - C 20 /468. BD*( 1) C 20 - H 21 0.61 1.08 0.023 22. BD ( 1) C 19 - C 20 /469. BD*( 1) C 20 - H 22 0.62 1.08 0.023 22. BD ( 1) C 19 - C 20 /470. BD*( 1) C 20 - H 23 0.56 1.07 0.022 22. BD ( 1) C 19 - C 20 /472. BD*( 1) C 24 - H 26 1.37 1.08 0.034 23. BD ( 1) C 19 - C 24 /329. RY*( 1) C 20 1.41 1.46 0.041 23. BD ( 1) C 19 - C 24 /469. BD*( 1) C 20 - H 22 1.37 1.08 0.034 23. BD ( 1) C 19 - C 24 /471. BD*( 1) C 24 - H 25 0.59 1.07 0.023 23. BD ( 1) C 19 - C 24 /472. BD*( 1) C 24 - H 26 0.63 1.08 0.023 23. BD ( 1) C 19 - C 24 /473. BD*( 1) C 24 - H 27 0.68 1.08 0.024 24. BD ( 1) C 19 - H 28 /329. RY*( 1) C 20 1.57 1.32 0.041 24. BD ( 1) C 19 - H 28 /366. RY*( 1) C 24 1.67 1.33 0.042 24. BD ( 1) C 19 - H 28 /467. BD*( 1) C 19 -Br 29 0.51 0.46 0.015 24. BD ( 1) C 19 - H 28 /469. BD*( 1) C 20 - H 22 0.55 0.94 0.020 24. BD ( 1) C 19 - H 28 /470. BD*( 1) C 20 - H 23 1.92 0.94 0.038 24. BD ( 1) C 19 - H 28 /471. BD*( 1) C 24 - H 25 2.12 0.93 0.040 24. BD ( 1) C 19 - H 28 /472. BD*( 1) C 24 - H 26 0.50 0.94 0.020 25. BD ( 1) C 19 -Br 29 /330. RY*( 2) C 20 0.52 0.94 0.020 25. BD ( 1) C 19 -Br 29 /468. BD*( 1) C 20 - H 21 2.95 0.72 0.041 25. BD ( 1) C 19 -Br 29 /473. BD*( 1) C 24 - H 27 3.03 0.72 0.042 26. BD ( 1) C 20 - H 21 /307. RY*( 1) C 19 0.70 1.26 0.027 26. BD ( 1) C 20 - H 21 /308. RY*( 2) C 19 0.81 0.98 0.025 26. BD ( 1) C 20 - H 21 /466. BD*( 1) C 19 - H 28 0.52 0.98 0.020 26. BD ( 1) C 20 - H 21 /467. BD*( 1) C 19 -Br 29 10.34 0.42 0.063 27. BD ( 1) C 20 - H 22 /309. RY*( 3) C 19 1.01 1.48 0.035 27. BD ( 1) C 20 - H 22 /465. BD*( 1) C 19 - C 24 4.77 0.92 0.059 28. BD ( 1) C 20 - H 23 /308. RY*( 2) C 19 0.88 0.98 0.026 28. BD ( 1) C 20 - H 23 /466. BD*( 1) C 19 - H 28 3.86 0.99 0.055 28. BD ( 1) C 20 - H 23 /467. BD*( 1) C 19 -Br 29 1.77 0.42 0.027 29. BD ( 1) C 24 - H 25 /308. RY*( 2) C 19 1.13 0.99 0.030 29. BD ( 1) C 24 - H 25 /466. BD*( 1) C 19 - H 28 4.06 0.99 0.057 29. BD ( 1) C 24 - H 25 /467. BD*( 1) C 19 -Br 29 1.53 0.42 0.025 30. BD ( 1) C 24 - H 26 /308. RY*( 2) C 19 0.55 0.98 0.021 30. BD ( 1) C 24 - H 26 /309. RY*( 3) C 19 1.00 1.48 0.035 30. BD ( 1) C 24 - H 26 /464. BD*( 1) C 19 - C 20 4.67 0.92 0.059 30. BD ( 1) C 24 - H 26 /467. BD*( 1) C 19 -Br 29 0.72 0.42 0.017 31. BD ( 1) C 24 - H 27 /307. RY*( 1) C 19 0.76 1.26 0.028 31. BD ( 1) C 24 - H 27 /308. RY*( 2) C 19 0.60 0.98 0.022 31. BD ( 1) C 24 - H 27 /465. BD*( 1) C 19 - C 24 0.53 0.92 0.020 31. BD ( 1) C 24 - H 27 /467. BD*( 1) C 19 -Br 29 10.34 0.42 0.063 41. CR ( 1) C 19 /332. RY*( 4) C 20 0.95 11.16 0.092 41. CR ( 1) C 19 /369. RY*( 4) C 24 0.52 11.55 0.069 41. CR ( 1) C 19 /403. RY*( 1) H 28 0.56 11.41 0.071 42. CR ( 1) C 20 /308. RY*( 2) C 19 2.15 10.50 0.134 42. CR ( 1) C 20 /310. RY*( 4) C 19 0.53 10.96 0.068 42. CR ( 1) C 20 /351. RY*( 1) H 21 0.66 11.18 0.077 42. CR ( 1) C 20 /465. BD*( 1) C 19 - C 24 0.57 10.44 0.069 43. CR ( 1) C 24 /308. RY*( 2) C 19 2.46 10.51 0.144 43. CR ( 1) C 24 /398. RY*( 1) H 27 0.64 11.09 0.075 43. CR ( 1) C 24 /464. BD*( 1) C 19 - C 20 0.58 10.44 0.070 467. BD*( 1) C 19 -Br 29 /330. RY*( 2) C 20 0.54 0.70 0.042 467. BD*( 1) C 19 -Br 29 /408. RY*( 1)Br 29 0.69 0.53 0.041 467. BD*( 1) C 19 -Br 29 /468. BD*( 1) C 20 - H 21 1.29 0.48 0.053 467. BD*( 1) C 19 -Br 29 /470. BD*( 1) C 20 - H 23 0.65 0.47 0.038 467. BD*( 1) C 19 -Br 29 /471. BD*( 1) C 24 - H 25 0.58 0.47 0.035 467. BD*( 1) C 19 -Br 29 /473. BD*( 1) C 24 - H 27 1.38 0.48 0.054 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H9O) 1. BD ( 1) C 1 - C 2 1.98229 -0.60391 450(v),457(v),447(g),449(g) 196(v),108(v),445(g),201(v) 444(g) 2. BD ( 1) C 1 - H 16 1.97977 -0.48054 448(v),447(v),88(v) 3. BD ( 1) C 1 - H 17 1.97954 -0.48251 448(v),447(v),468(r),473(r) 4. BD ( 1) C 1 - H 18 1.98935 -0.48482 449(v),87(v) 5. BD ( 1) C 2 - C 3 1.97387 -0.67348 450(g),459(v),449(g),453(v) 443(g),131(v),130(v),198(v) 451(g),64(v) 6. BD ( 2) C 2 - C 3 1.71627 -0.23103 58(v),460(v),445(v),444(v) 132(v),473(r) 7. BD ( 1) C 2 - C 7 1.97088 -0.64177 458(v),447(g),457(g),451(v) 108(v),459(g),443(g),174(v) 64(v),109(v),446(v),175(v) 219(v),467(r) 8. BD ( 1) C 3 - C 4 1.97640 -0.67195 443(v),447(g),452(g),456(v) 153(v),87(v),453(g),451(g) 86(v),152(v) 9. BD ( 1) C 3 - H 15 1.97908 -0.49338 449(v),452(v),86(v),130(v) 447(g),450(g) 10. BD ( 1) C 4 - C 5 1.97636 -0.67049 458(v),454(g),450(g),451(v) 109(v),175(v),453(g),174(v) 456(g),108(v) 11. BD ( 1) C 4 - H 14 1.98003 -0.49495 447(v),454(v),108(v),152(v) 450(g),452(g) 12. BD ( 1) C 5 - C 6 1.97406 -0.67461 452(g),459(v),457(g),453(v) 458(g),131(v),130(v),198(v) 456(g),240(v) 13. BD ( 2) C 5 - C 6 1.72288 -0.23125 58(v),460(v),461(v),462(v) 132(v),202(v),241(v) 14. BD ( 1) C 5 - H 13 1.97920 -0.49348 457(v),450(v),174(v),130(v) 454(g),452(g) 15. BD ( 1) C 6 - C 7 1.97134 -0.64079 443(v),454(g),449(g),456(v) 459(g),152(v),458(g),86(v) 240(v),463(v),153(v),87(v) 219(v),467(r) 16. BD ( 1) C 6 - C 9 1.98219 -0.60391 452(v),449(v),454(g),457(g) 196(v),152(v),461(g),462(g) 201(v) 17. BD ( 1) C 7 - O 8 1.99157 -0.90811 449(g),457(g),460(g),447(v) 454(v),196(g),467(r),174(v) 86(v),308(r),333(r) 18. BD ( 2) C 7 - O 8 1.88999 -0.30584 467(r),448(v),455(v),460(g) 307(r),466(r),473(r),313(r) 370(r),471(r),309(r),465(r) 310(r),351(r),368(r),326(r) 19. BD ( 1) C 9 - H 10 1.97837 -0.48178 455(v),454(v),176(v),466(r) 20. BD ( 1) C 9 - H 11 1.98004 -0.48075 455(v),454(v),176(v) 21. BD ( 1) C 9 - H 12 1.98944 -0.48513 457(v),175(v) 32. CR ( 1) C 1 1.99930 -10.00683 86(v),447(v),449(v) 33. CR ( 1) C 2 1.99897 -10.00899 109(v),198(v),450(v),459(v) 66(v),457(v),447(g) 34. CR ( 1) C 3 1.99906 -10.00202 87(v),131(v),443(v),86(v) 449(v),452(v) 35. CR ( 1) C 4 1.99915 -10.00074 109(v),153(v),447(v),454(v) 36. CR ( 1) C 5 1.99906 -10.00205 175(v),131(v),458(v),174(v) 457(v),450(v) 37. CR ( 1) C 6 1.99897 -10.00812 198(v),153(v),452(v),242(v) 459(v),449(v),454(g) 38. CR ( 1) C 7 1.99878 -10.05448 175(v),87(v),447(v),454(v) 443(v),458(v),449(g),457(g) 39. CR ( 1) O 8 1.99979 -18.82099 196(v),460(g),457(v),449(v) 467(r) 40. CR ( 1) C 9 1.99931 -10.00687 174(v),454(v) 58. LP ( 1) C 4 1.08524 -0.09559 448(v),455(v),132(g),154(v) 110(v),467(r) 59. LP ( 1) O 8 1.96373 -0.65084 196(v),467(r),460(g),457(v) 449(v),466(r),470(r),468(r) 307(r),310(r) 60. LP ( 2) O 8 1.92298 -0.22716 449(v),457(v),199(v),200(v) 463(r),460(g),446(r),467(r) 468(r),466(r) 64. RY*( 1) C 1 0.00443 0.76961 65. RY*( 2) C 1 0.00109 1.06028 66. RY*( 3) C 1 0.00096 0.93864 67. RY*( 4) C 1 0.00041 1.63455 68. RY*( 5) C 1 0.00024 1.15191 69. RY*( 6) C 1 0.00020 1.10984 70. RY*( 7) C 1 0.00015 1.55313 71. RY*( 8) C 1 0.00013 1.27369 72. RY*( 9) C 1 0.00007 1.22657 73. RY*( 10) C 1 0.00004 1.34475 74. RY*( 11) C 1 0.00003 1.53631 75. RY*( 12) C 1 0.00002 1.57739 76. RY*( 13) C 1 0.00001 2.17732 77. RY*( 14) C 1 0.00001 2.00186 78. RY*( 15) C 1 0.00000 22.42073 79. RY*( 16) C 1 0.00000 3.52205 80. RY*( 17) C 1 0.00000 2.04919 81. RY*( 18) C 1 0.00000 2.81705 82. RY*( 19) C 1 0.00001 1.80918 83. RY*( 20) C 1 0.00000 3.08674 84. RY*( 21) C 1 0.00000 3.08793 85. RY*( 22) C 1 0.00000 3.50809 86. RY*( 1) C 2 0.00570 1.39818 87. RY*( 2) C 2 0.00355 1.18300 88. RY*( 3) C 2 0.00299 0.66092 89. RY*( 4) C 2 0.00090 2.08734 90. RY*( 5) C 2 0.00070 1.17201 91. RY*( 6) C 2 0.00050 2.87747 92. RY*( 7) C 2 0.00043 2.66226 93. RY*( 8) C 2 0.00034 1.75938 94. RY*( 9) C 2 0.00026 2.20809 95. RY*( 10) C 2 0.00017 1.47690 96. RY*( 11) C 2 0.00011 2.56387 97. RY*( 12) C 2 0.00011 1.89931 98. RY*( 13) C 2 0.00008 4.15788 99. RY*( 14) C 2 0.00006 2.42799 100. RY*( 15) C 2 0.00004 2.60450 101. RY*( 16) C 2 0.00003 2.77297 102. RY*( 17) C 2 0.00001 1.38725 103. RY*( 18) C 2 0.00000 19.63160 104. RY*( 19) C 2 0.00000 2.91691 105. RY*( 20) C 2 0.00001 2.85165 106. RY*( 21) C 2 0.00001 2.47945 107. RY*( 22) C 2 0.00000 2.70386 108. RY*( 1) C 3 0.00631 1.37248 109. RY*( 2) C 3 0.00242 1.07803 110. RY*( 3) C 3 0.00098 0.46032 111. RY*( 4) C 3 0.00071 2.32783 112. RY*( 5) C 3 0.00068 1.75877 113. RY*( 6) C 3 0.00059 2.08831 114. RY*( 7) C 3 0.00032 2.06193 115. RY*( 8) C 3 0.00017 2.22667 116. RY*( 9) C 3 0.00015 1.81675 117. RY*( 10) C 3 0.00009 1.27916 118. RY*( 11) C 3 0.00008 1.87453 119. RY*( 12) C 3 0.00005 1.66411 120. RY*( 13) C 3 0.00002 2.93410 121. RY*( 14) C 3 0.00003 3.39307 122. RY*( 15) C 3 0.00001 3.12774 123. RY*( 16) C 3 0.00000 3.04703 124. RY*( 17) C 3 0.00000 2.23118 125. RY*( 18) C 3 0.00001 2.99607 126. RY*( 19) C 3 0.00001 1.21673 127. RY*( 20) C 3 0.00000 2.77772 128. RY*( 21) C 3 0.00001 18.05377 129. RY*( 22) C 3 0.00001 3.42960 130. RY*( 1) C 4 0.00668 1.24961 131. RY*( 2) C 4 0.00240 1.25461 132. RY*( 3) C 4 0.00204 0.43930 133. RY*( 4) C 4 0.00052 1.45364 134. RY*( 5) C 4 0.00046 2.20028 135. RY*( 6) C 4 0.00034 3.27353 136. RY*( 7) C 4 0.00018 1.88425 137. RY*( 8) C 4 0.00010 1.75286 138. RY*( 9) C 4 0.00008 2.41987 139. RY*( 10) C 4 0.00006 2.00688 140. RY*( 11) C 4 0.00006 1.93872 141. RY*( 12) C 4 0.00003 1.50040 142. RY*( 13) C 4 0.00003 3.17359 143. RY*( 14) C 4 0.00003 3.20383 144. RY*( 15) C 4 0.00000 19.67276 145. RY*( 16) C 4 0.00000 3.26707 146. RY*( 17) C 4 0.00001 0.74165 147. RY*( 18) C 4 0.00000 2.78604 148. RY*( 19) C 4 0.00000 1.31672 149. RY*( 20) C 4 0.00001 2.50055 150. RY*( 21) C 4 0.00000 1.55755 151. RY*( 22) C 4 0.00000 2.84415 152. RY*( 1) C 5 0.00624 1.37377 153. RY*( 2) C 5 0.00238 1.08193 154. RY*( 3) C 5 0.00096 0.47461 155. RY*( 4) C 5 0.00072 2.37804 156. RY*( 5) C 5 0.00068 1.82705 157. RY*( 6) C 5 0.00059 1.93458 158. RY*( 7) C 5 0.00031 2.16308 159. RY*( 8) C 5 0.00016 1.84761 160. RY*( 9) C 5 0.00016 2.11111 161. RY*( 10) C 5 0.00009 2.39621 162. RY*( 11) C 5 0.00009 1.26681 163. RY*( 12) C 5 0.00004 0.99772 164. RY*( 13) C 5 0.00003 3.66626 165. RY*( 14) C 5 0.00000 3.10435 166. RY*( 15) C 5 0.00001 19.10413 167. RY*( 16) C 5 0.00001 1.91831 168. RY*( 17) C 5 0.00001 0.85178 169. RY*( 18) C 5 0.00000 3.25054 170. RY*( 19) C 5 0.00001 2.43285 171. RY*( 20) C 5 0.00000 2.86363 172. RY*( 21) C 5 0.00001 3.21640 173. RY*( 22) C 5 0.00001 2.91608 174. RY*( 1) C 6 0.00573 1.40727 175. RY*( 2) C 6 0.00356 1.19376 176. RY*( 3) C 6 0.00266 0.65357 177. RY*( 4) C 6 0.00087 2.08741 178. RY*( 5) C 6 0.00070 1.20737 179. RY*( 6) C 6 0.00050 2.97544 180. RY*( 7) C 6 0.00041 2.80978 181. RY*( 8) C 6 0.00032 1.82927 182. RY*( 9) C 6 0.00026 2.15146 183. RY*( 10) C 6 0.00013 1.55413 184. RY*( 11) C 6 0.00010 2.09618 185. RY*( 12) C 6 0.00010 2.28149 186. RY*( 13) C 6 0.00007 4.63574 187. RY*( 14) C 6 0.00006 1.41749 188. RY*( 15) C 6 0.00005 2.69126 189. RY*( 16) C 6 0.00003 3.01059 190. RY*( 17) C 6 0.00000 2.69552 191. RY*( 18) C 6 0.00001 2.09624 192. RY*( 19) C 6 0.00001 2.48506 193. RY*( 20) C 6 0.00001 1.28594 194. RY*( 21) C 6 0.00000 19.72240 195. RY*( 22) C 6 0.00000 3.46656 196. RY*( 1) C 7 0.01410 1.17986 197. RY*( 2) C 7 0.00609 1.51302 198. RY*( 3) C 7 0.00392 1.50622 199. RY*( 4) C 7 0.00175 2.21641 200. RY*( 5) C 7 0.00155 1.95091 201. RY*( 6) C 7 0.00129 2.21342 202. RY*( 7) C 7 0.00084 0.90684 203. RY*( 8) C 7 0.00036 2.32428 204. RY*( 9) C 7 0.00033 2.39734 205. RY*( 10) C 7 0.00027 2.90152 206. RY*( 11) C 7 0.00021 1.99875 207. RY*( 12) C 7 0.00017 2.20082 208. RY*( 13) C 7 0.00014 1.83908 209. RY*( 14) C 7 0.00008 1.45141 210. RY*( 15) C 7 0.00007 2.80667 211. RY*( 16) C 7 0.00007 1.84976 212. RY*( 17) C 7 0.00002 2.97169 213. RY*( 18) C 7 0.00002 2.42235 214. RY*( 19) C 7 0.00001 19.64115 215. RY*( 20) C 7 0.00001 2.89439 216. RY*( 21) C 7 0.00000 3.65452 217. RY*( 22) C 7 0.00001 2.65200 218. RY*( 1) O 8 0.00384 0.52402 219. RY*( 2) O 8 0.00351 0.83445 220. RY*( 3) O 8 0.00122 0.97426 221. RY*( 4) O 8 0.00042 2.06319 222. RY*( 5) O 8 0.00014 1.67280 223. RY*( 6) O 8 0.00011 2.39216 224. RY*( 7) O 8 0.00010 2.83499 225. RY*( 8) O 8 0.00008 1.82283 226. RY*( 9) O 8 0.00005 1.91306 227. RY*( 10) O 8 0.00006 2.34758 228. RY*( 11) O 8 0.00002 4.49714 229. RY*( 12) O 8 0.00002 2.99327 230. RY*( 13) O 8 0.00002 3.72779 231. RY*( 14) O 8 0.00002 2.95197 232. RY*( 15) O 8 0.00001 5.00005 233. RY*( 16) O 8 0.00000 4.76446 234. RY*( 17) O 8 0.00000 4.79615 235. RY*( 18) O 8 0.00000 6.47861 236. RY*( 19) O 8 0.00000 49.24970 237. RY*( 20) O 8 0.00000 6.39138 238. RY*( 21) O 8 0.00000 6.40639 239. RY*( 22) O 8 0.00000 5.74144 240. RY*( 1) C 9 0.00440 0.75549 241. RY*( 2) C 9 0.00101 0.98692 242. RY*( 3) C 9 0.00095 1.07075 243. RY*( 4) C 9 0.00041 1.57839 244. RY*( 5) C 9 0.00026 1.18966 245. RY*( 6) C 9 0.00017 0.90806 246. RY*( 7) C 9 0.00016 1.79214 247. RY*( 8) C 9 0.00010 1.37579 248. RY*( 9) C 9 0.00008 1.27337 249. RY*( 10) C 9 0.00003 1.65171 250. RY*( 11) C 9 0.00003 0.88886 251. RY*( 12) C 9 0.00003 1.73690 252. RY*( 13) C 9 0.00001 1.16202 253. RY*( 14) C 9 0.00000 3.30277 254. RY*( 15) C 9 0.00001 2.25698 255. RY*( 16) C 9 0.00000 3.37594 256. RY*( 17) C 9 0.00001 1.93607 257. RY*( 18) C 9 0.00000 3.20892 258. RY*( 19) C 9 0.00000 22.05320 259. RY*( 20) C 9 0.00000 2.77931 260. RY*( 21) C 9 0.00000 3.17792 261. RY*( 22) C 9 0.00000 3.16274 262. RY*( 1) H 10 0.00110 0.76393 263. RY*( 2) H 10 0.00017 2.12650 264. RY*( 3) H 10 0.00012 2.06714 265. RY*( 4) H 10 0.00009 2.07908 266. RY*( 5) H 10 0.00004 2.90867 267. RY*( 1) H 11 0.00117 0.76697 268. RY*( 2) H 11 0.00017 2.18902 269. RY*( 3) H 11 0.00013 2.07238 270. RY*( 4) H 11 0.00008 2.04777 271. RY*( 5) H 11 0.00005 2.83321 272. RY*( 1) H 12 0.00086 0.92613 273. RY*( 2) H 12 0.00010 2.21008 274. RY*( 3) H 12 0.00008 2.15045 275. RY*( 4) H 12 0.00008 2.12914 276. RY*( 5) H 12 0.00003 2.44641 277. RY*( 1) H 13 0.00091 1.33692 278. RY*( 2) H 13 0.00019 1.95617 279. RY*( 3) H 13 0.00016 2.04898 280. RY*( 4) H 13 0.00004 2.66739 281. RY*( 5) H 13 0.00005 2.61839 282. RY*( 1) H 14 0.00081 1.12730 283. RY*( 2) H 14 0.00023 1.94094 284. RY*( 3) H 14 0.00017 2.13310 285. RY*( 4) H 14 0.00005 2.58535 286. RY*( 5) H 14 0.00004 2.72872 287. RY*( 1) H 15 0.00091 1.33115 288. RY*( 2) H 15 0.00019 1.95595 289. RY*( 3) H 15 0.00016 2.05515 290. RY*( 4) H 15 0.00004 2.66215 291. RY*( 5) H 15 0.00005 2.61908 292. RY*( 1) H 16 0.00131 0.75451 293. RY*( 2) H 16 0.00018 2.19849 294. RY*( 3) H 16 0.00013 2.07397 295. RY*( 4) H 16 0.00008 2.06646 296. RY*( 5) H 16 0.00005 2.81189 297. RY*( 1) H 17 0.00106 0.70823 298. RY*( 2) H 17 0.00018 2.19022 299. RY*( 3) H 17 0.00012 2.07768 300. RY*( 4) H 17 0.00010 2.05803 301. RY*( 5) H 17 0.00004 2.92817 302. RY*( 1) H 18 0.00088 0.92563 303. RY*( 2) H 18 0.00010 2.18304 304. RY*( 3) H 18 0.00008 2.33988 305. RY*( 4) H 18 0.00008 1.97650 306. RY*( 5) H 18 0.00003 2.44727 443. BD*( 1) C 1 - C 2 0.01632 0.43839 444. BD*( 1) C 1 - H 16 0.01252 0.40939 445. BD*( 1) C 1 - H 17 0.01182 0.41321 446. BD*( 1) C 1 - H 18 0.00594 0.41556 447. BD*( 1) C 2 - C 3 0.02163 0.60788 448. BD*( 2) C 2 - C 3 0.37348 0.05452 460(v),455(r),58(v),110(g) 445(v),444(v),88(g),132(v) 473(r) 449. BD*( 1) C 2 - C 7 0.05054 0.55940 450. BD*( 1) C 3 - C 4 0.01605 0.59450 451. BD*( 1) C 3 - H 15 0.01600 0.45201 452. BD*( 1) C 4 - C 5 0.01609 0.59163 453. BD*( 1) C 4 - H 14 0.01372 0.45354 454. BD*( 1) C 5 - C 6 0.02140 0.61176 455. BD*( 2) C 5 - C 6 0.35982 0.05611 460(v),448(r),58(v),154(g) 461(v),462(v),176(g),132(v) 456. BD*( 1) C 5 - H 13 0.01595 0.45238 457. BD*( 1) C 6 - C 7 0.05068 0.55986 458. BD*( 1) C 6 - C 9 0.01631 0.44013 459. BD*( 1) C 7 - O 8 0.02194 0.50789 460. BD*( 2) C 7 - O 8 0.64265 0.02035 448(v),455(v),467(r),197(g) 459(g),202(g),218(g),223(g) 473(r),466(r),307(r),310(r) 461. BD*( 1) C 9 - H 10 0.01216 0.41086 462. BD*( 1) C 9 - H 11 0.01198 0.41015 463. BD*( 1) C 9 - H 12 0.00585 0.41547 ------------------------------- Total Lewis 63.92724 ( 97.1851%) Valence non-Lewis 1.71283 ( 2.6039%) Rydberg non-Lewis 0.13879 ( 0.2110%) ------------------------------- Total unit 1 65.77886 (100.0000%) Charge unit 1 -0.77886 Molecular unit 2 (C3H7Br) 22. BD ( 1) C 19 - C 20 1.99137 -0.67512 366(v),472(v),469(g),468(g) 470(g),220(r),460(r) 23. BD ( 1) C 19 - C 24 1.99123 -0.67793 329(v),469(v),473(g),472(g) 471(g),196(r),202(r),218(r) 220(r),460(r),221(r) 24. BD ( 1) C 19 - H 28 1.97753 -0.54087 471(v),470(v),366(v),329(v) 460(r),467(g),469(v),472(v) 196(r),220(r),222(r),262(r) 459(r) 25. BD ( 1) C 19 -Br 29 1.97530 -0.31703 473(v),468(v),467(g),330(v) 460(r),220(r),196(r) 26. BD ( 1) C 20 - H 21 1.94675 -0.49210 467(v),308(v),307(v),466(v) 27. BD ( 1) C 20 - H 22 1.98296 -0.49902 465(v),309(v),467(v) 28. BD ( 1) C 20 - H 23 1.97646 -0.49955 466(v),467(v),308(v) 29. BD ( 1) C 24 - H 25 1.97694 -0.50045 466(v),467(v),308(v),460(r) 30. BD ( 1) C 24 - H 26 1.98109 -0.49976 464(v),309(v),467(v),308(v) 31. BD ( 1) C 24 - H 27 1.94300 -0.49577 467(v),307(v),308(v),465(g) 460(r),448(r),202(r),197(r) 203(r) 41. CR ( 1) C 19 1.99936 -10.11818 332(v),403(v),369(v) 42. CR ( 1) C 20 1.99916 -10.01821 308(v),351(v),465(v),310(v) 43. CR ( 1) C 24 1.99915 -10.02047 308(v),398(v),464(v) 44. CR ( 1)Br 29 2.00000 -480.68078 45. CR ( 2)Br 29 2.00000 -61.77117 46. CR ( 3)Br 29 1.99999 -11.14150 47. CR ( 4)Br 29 2.00000 -46.88211 48. CR ( 5)Br 29 1.99999 -15.77251 49. CR ( 6)Br 29 2.00000 -46.88072 50. CR ( 7)Br 29 2.00000 -15.77052 51. CR ( 8)Br 29 2.00000 -46.88058 52. CR ( 9)Br 29 2.00000 -15.77032 53. CR ( 10)Br 29 1.99996 -2.55199 54. CR ( 11)Br 29 1.99998 -2.55178 55. CR ( 12)Br 29 1.99998 -2.54954 56. CR ( 13)Br 29 1.99996 -2.55199 57. CR ( 14)Br 29 1.99997 -2.55020 61. LP ( 1)Br 29 1.99907 -0.80948 62. LP ( 2)Br 29 1.99724 -0.26056 63. LP ( 3)Br 29 1.99581 -0.25173 307. RY*( 1) C 19 0.00586 0.76890 308. RY*( 2) C 19 0.00480 0.48495 309. RY*( 3) C 19 0.00285 0.98363 310. RY*( 4) C 19 0.00147 0.93712 311. RY*( 5) C 19 0.00087 1.64337 312. RY*( 6) C 19 0.00053 1.38034 313. RY*( 7) C 19 0.00030 1.77789 314. RY*( 8) C 19 0.00024 1.18514 315. RY*( 9) C 19 0.00023 2.76673 316. RY*( 10) C 19 0.00018 1.29405 317. RY*( 11) C 19 0.00014 2.09177 318. RY*( 12) C 19 0.00009 1.48500 319. RY*( 13) C 19 0.00004 2.14491 320. RY*( 14) C 19 0.00005 1.98046 321. RY*( 15) C 19 0.00000 23.01055 322. RY*( 16) C 19 0.00000 2.83556 323. RY*( 17) C 19 0.00001 1.96662 324. RY*( 18) C 19 0.00001 3.02781 325. RY*( 19) C 19 0.00000 2.87571 326. RY*( 20) C 19 0.00001 3.18868 327. RY*( 21) C 19 0.00001 1.76861 328. RY*( 22) C 19 0.00001 3.19279 329. RY*( 1) C 20 0.00477 0.78376 330. RY*( 2) C 20 0.00164 0.62681 331. RY*( 3) C 20 0.00055 1.34462 332. RY*( 4) C 20 0.00046 1.04279 333. RY*( 5) C 20 0.00032 0.80027 334. RY*( 6) C 20 0.00023 1.08409 335. RY*( 7) C 20 0.00019 1.21998 336. RY*( 8) C 20 0.00013 1.36422 337. RY*( 9) C 20 0.00010 1.37837 338. RY*( 10) C 20 0.00006 0.69782 339. RY*( 11) C 20 0.00002 1.23941 340. RY*( 12) C 20 0.00002 1.26344 341. RY*( 13) C 20 0.00000 23.08856 342. RY*( 14) C 20 0.00000 3.07178 343. RY*( 15) C 20 0.00001 1.36139 344. RY*( 16) C 20 0.00000 3.44432 345. RY*( 17) C 20 0.00000 3.00576 346. RY*( 18) C 20 0.00000 3.04952 347. RY*( 19) C 20 0.00001 1.24471 348. RY*( 20) C 20 0.00000 3.40402 349. RY*( 21) C 20 0.00000 3.03440 350. RY*( 22) C 20 0.00000 3.18778 351. RY*( 1) H 21 0.00128 1.15898 352. RY*( 2) H 21 0.00016 2.08233 353. RY*( 3) H 21 0.00009 2.25644 354. RY*( 4) H 21 0.00009 1.99671 355. RY*( 5) H 21 0.00005 2.25974 356. RY*( 1) H 22 0.00059 0.95983 357. RY*( 2) H 22 0.00011 2.13605 358. RY*( 3) H 22 0.00012 1.96848 359. RY*( 4) H 22 0.00007 2.15871 360. RY*( 5) H 22 0.00003 2.61532 361. RY*( 1) H 23 0.00113 0.90569 362. RY*( 2) H 23 0.00013 2.07202 363. RY*( 3) H 23 0.00009 2.02546 364. RY*( 4) H 23 0.00006 2.74830 365. RY*( 5) H 23 0.00005 2.04167 366. RY*( 1) C 24 0.00503 0.78843 367. RY*( 2) C 24 0.00154 0.74819 368. RY*( 3) C 24 0.00071 0.90003 369. RY*( 4) C 24 0.00050 1.43370 370. RY*( 5) C 24 0.00031 1.03045 371. RY*( 6) C 24 0.00022 0.74217 372. RY*( 7) C 24 0.00017 1.13868 373. RY*( 8) C 24 0.00011 2.17987 374. RY*( 9) C 24 0.00011 0.73878 375. RY*( 10) C 24 0.00006 0.94194 376. RY*( 11) C 24 0.00004 0.87045 377. RY*( 12) C 24 0.00005 1.41293 378. RY*( 13) C 24 0.00002 1.45146 379. RY*( 14) C 24 0.00001 2.00113 380. RY*( 15) C 24 0.00001 2.40468 381. RY*( 16) C 24 0.00000 3.33371 382. RY*( 17) C 24 0.00000 23.03027 383. RY*( 18) C 24 0.00000 3.35937 384. RY*( 19) C 24 0.00000 2.96522 385. RY*( 20) C 24 0.00000 2.80789 386. RY*( 21) C 24 0.00000 3.40173 387. RY*( 22) C 24 0.00000 3.45784 388. RY*( 1) H 25 0.00105 0.93868 389. RY*( 2) H 25 0.00012 2.01423 390. RY*( 3) H 25 0.00010 2.04550 391. RY*( 4) H 25 0.00006 2.61256 392. RY*( 5) H 25 0.00004 2.24759 393. RY*( 1) H 26 0.00064 0.94093 394. RY*( 2) H 26 0.00012 2.15063 395. RY*( 3) H 26 0.00012 2.00470 396. RY*( 4) H 26 0.00008 2.15364 397. RY*( 5) H 26 0.00005 2.68230 398. RY*( 1) H 27 0.00129 1.06772 399. RY*( 2) H 27 0.00021 2.05893 400. RY*( 3) H 27 0.00012 2.21290 401. RY*( 4) H 27 0.00010 2.00642 402. RY*( 5) H 27 0.00005 2.67643 403. RY*( 1) H 28 0.00107 1.29070 404. RY*( 2) H 28 0.00025 1.91335 405. RY*( 3) H 28 0.00021 1.64835 406. RY*( 4) H 28 0.00018 1.97008 407. RY*( 5) H 28 0.00014 2.31872 408. RY*( 1)Br 29 0.00101 0.45423 409. RY*( 2)Br 29 0.00035 0.39943 410. RY*( 3)Br 29 0.00022 0.49001 411. RY*( 4)Br 29 0.00018 0.51682 412. RY*( 5)Br 29 0.00009 0.35535 413. RY*( 6)Br 29 0.00008 0.48835 414. RY*( 7)Br 29 0.00006 0.57512 415. RY*( 8)Br 29 0.00003 0.52504 416. RY*( 9)Br 29 0.00003 0.97503 417. RY*( 10)Br 29 0.00000 285.19303 418. RY*( 11)Br 29 0.00001 0.54358 419. RY*( 12)Br 29 0.00000 14.45731 420. RY*( 13)Br 29 0.00000 3.36093 421. RY*( 14)Br 29 0.00000 10.92672 422. RY*( 15)Br 29 0.00000 285.19455 423. RY*( 16)Br 29 0.00001 0.54618 424. RY*( 17)Br 29 0.00000 112.63404 425. RY*( 18)Br 29 0.00000 3.29225 426. RY*( 19)Br 29 0.00000 10.93499 427. RY*( 20)Br 29 0.00000 285.19565 428. RY*( 21)Br 29 0.00000 947.43071 429. RY*( 22)Br 29 0.00000 2.26158 430. RY*( 23)Br 29 0.00000 5.93989 431. RY*( 24)Br 29 0.00000 1.00996 432. RY*( 25)Br 29 0.00000 2.26615 433. RY*( 26)Br 29 0.00000 5.93088 434. RY*( 27)Br 29 0.00001 0.35611 435. RY*( 28)Br 29 0.00000 2.13305 436. RY*( 29)Br 29 0.00000 5.94434 437. RY*( 30)Br 29 0.00000 3.64174 438. RY*( 31)Br 29 0.00000 2.28360 439. RY*( 32)Br 29 0.00000 5.94086 440. RY*( 33)Br 29 0.00000 10.93784 441. RY*( 34)Br 29 0.00000 2.16077 442. RY*( 35)Br 29 0.00000 5.94739 464. BD*( 1) C 19 - C 20 0.01055 0.41754 465. BD*( 1) C 19 - C 24 0.01068 0.41980 466. BD*( 1) C 19 - H 28 0.01944 0.49287 467. BD*( 1) C 19 -Br 29 0.33984 -0.07694 460(r),473(v),468(v),408(g) 470(v),471(v),330(v),220(r) 459(r),218(r),196(r) 468. BD*( 1) C 20 - H 21 0.01411 0.40278 469. BD*( 1) C 20 - H 22 0.00630 0.40249 470. BD*( 1) C 20 - H 23 0.00915 0.39613 471. BD*( 1) C 24 - H 25 0.00935 0.39407 472. BD*( 1) C 24 - H 26 0.00671 0.40116 473. BD*( 1) C 24 - H 27 0.01551 0.40049 ------------------------------- Total Lewis 59.73224 ( 99.1882%) Valence non-Lewis 0.44165 ( 0.7334%) Rydberg non-Lewis 0.04724 ( 0.0784%) ------------------------------- Total unit 2 60.22113 (100.0000%) Charge unit 2 -0.22113 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C11H16Br1O1(1-)\ESSELMAN\ 08-Jan-2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) SC RF=(PCM,Solvent=Water)\\C11H16OBr(-1) SN2 TS (H2O) 2-bromopropane and 2,6-dimethylphenox\\-1,1\C\C,1,1.5069935\C,2,1.39353066,1,120.735017\C ,3,1.393444366,2,121.6139149,1,-178.7686525,0\C,4,1.395661626,3,118.86 48882,2,0.29907491,0\C,5,1.390888505,4,121.6008591,3,-0.08394505,0\C,2 ,1.431724861,3,120.0329539,4,-0.55502893,0\O,7,1.302282608,2,120.95268 59,3,-179.2685431,0\C,6,1.505349729,7,118.9576062,2,-179.9202038,0\H,9 ,1.09458307,6,111.7678491,7,-62.53437484,0\H,9,1.094302632,6,111.41441 5,7,56.04132265,0\H,9,1.09204068,6,111.0347605,7,176.8978076,0\H,5,1.0 86697001,6,118.9370334,7,-179.7747132,0\H,4,1.08393149,3,120.5830353,2 ,-179.7786734,0\H,3,1.08666064,4,119.4870199,5,-179.7154724,0\H,1,1.09 4737814,2,111.3599558,3,121.645122,0\H,1,1.093496001,2,112.0516022,3,- 119.6846184,0\H,1,1.092088178,2,110.908361,3,1.03129539,0\C,8,2.389390 986,2,116.5997569,3,102.9324051,0\C,19,1.485988424,1,78.45709415,2,-16 0.1529522,0\H,20,1.093621931,19,107.2020625,1,12.49541825,0\H,20,1.088 313569,19,111.9857057,21,118.671405,0\H,20,1.090676416,19,111.2864936, 21,-118.2513373,0\C,19,1.483161884,20,120.839535,21,74.60247268,0\H,24 ,1.090541906,19,111.357359,20,40.12891446,0\H,24,1.088147525,19,112.01 78473,20,163.3285431,0\H,24,1.097158904,19,108.2382646,20,-78.03572322 ,0\H,19,1.071347385,20,119.1746156,21,-94.75704103,0\Br,19,2.638326823 ,2,162.5781344,3,-3.60267388,0\\Version=ES64L-G16RevC.01\State=1-A\HF= -3078.4599818\RMSD=8.997e-09\Dipole=2.2747745,-0.5174695,-0.3814907\Qu adrupole=-12.3058904,-5.3534029,17.6592933,21.3231851,-4.5780616,1.450 9509\PG=C01 [X(C11H16Br1O1)]\\@ The archive entry for this job was punched. THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 29 minutes 7.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 50.4 seconds. File lengths (MBytes): RWF= 205 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 8 15:00:53 2026.