Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/409650/Gau-1443088.inp" -scrdir="/scratch/webmo-1704971/409650/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1443090. 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 24-Sep-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) ---------------------------------------------------- 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=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------------------ C10H11Br Wittig prod E isomer conf 2 ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 Br 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 8 D10 0 C 2 B13 1 A12 3 D11 0 C 14 B14 2 A13 1 D12 0 H 15 B15 14 A14 2 D13 0 H 15 B16 14 A15 2 D14 0 H 15 B17 14 A16 2 D15 0 H 14 B18 15 A17 16 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.51014 B2 1.48935 B3 1.40221 B4 1.38488 B5 1.38719 B6 1.39052 B7 1.40082 B8 1.08214 B9 1.08362 B10 1.08127 B11 1.92216 B12 1.08097 B13 1.34063 B14 1.49805 B15 1.09529 B16 1.09506 B17 1.08898 B18 1.08672 B19 1.088 B20 1.09307 B21 1.09436 A1 116.26886 A2 120.84125 A3 120.26058 A4 121.84837 A5 118.11137 A6 117.91415 A7 119.93321 A8 119.35346 A9 120.8144 A10 118.99355 A11 119.91512 A12 123.79676 A13 128.537 A14 110.54262 A15 110.44085 A16 113.615 A17 114.19912 A18 112.17302 A19 110.78879 A20 111.45014 D1 143.60174 D2 178.99979 D3 0.60907 D4 0.27093 D5 -1.49784 D6 -179.52107 D7 179.85999 D8 179.70109 D9 179.81192 D10 177.06731 D11 -178.96486 D12 -1.30807 D13 117.5288 D14 -125.06187 D15 -3.68235 D16 -61.08612 D17 -169.32128 D18 -48.45131 D19 70.47968 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 1.510136 3 6 0 1.335539 0.000000 2.169297 4 6 0 1.551272 0.714404 3.356432 5 6 0 2.792409 0.689324 3.970304 6 6 0 3.858125 -0.021379 3.437916 7 6 0 3.654417 -0.716572 2.251010 8 6 0 2.416523 -0.702007 1.620712 9 1 0 2.288553 -1.257986 0.701184 10 1 0 4.473814 -1.276637 1.816109 11 1 0 4.821556 -0.025509 3.928772 12 35 0 3.049323 1.686324 5.593474 13 1 0 0.752980 1.305880 3.782329 14 6 0 -1.113899 -0.020127 2.255857 15 6 0 -2.541384 -0.019165 1.801494 16 1 0 -3.046500 -0.937603 2.119296 17 1 0 -3.089070 0.809204 2.263013 18 1 0 -2.655452 0.064805 0.721766 19 1 0 -0.989804 -0.063893 3.334585 20 1 0 -0.990095 0.186699 -0.410618 21 1 0 0.677783 0.764784 -0.387955 22 1 0 0.340343 -0.960017 -0.400198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510136 0.000000 3 C 2.547453 1.489348 0.000000 4 C 3.765960 2.515080 1.402214 0.000000 5 C 4.902656 3.784858 2.416871 1.384879 0.000000 6 C 5.167674 4.312995 2.823702 2.422723 1.387187 7 C 4.351469 3.796990 2.428445 2.773602 2.382347 8 C 2.993176 2.518854 1.400816 2.401583 2.756388 9 H 2.704009 2.733936 2.155486 3.388842 3.838364 10 H 4.994304 4.662450 3.406364 3.857213 3.366405 11 H 6.219590 5.394243 3.904960 3.401441 2.151778 12 Br 6.590069 5.368027 4.183985 2.862366 1.922158 13 H 4.071648 2.726750 2.155590 1.080973 2.138866 14 C 2.515962 1.340625 2.451050 2.975557 4.324569 15 C 3.115185 2.558103 3.894378 4.439120 5.801297 16 H 3.827751 3.245202 4.481503 5.039756 6.337664 17 H 3.913872 3.280852 4.498973 4.768368 6.125440 18 H 2.752557 2.770768 4.245887 5.005994 6.373557 19 H 3.478973 2.076634 2.601768 2.657685 3.908531 20 H 1.088003 2.168971 3.478417 4.574678 5.809685 21 H 1.093066 2.155698 2.749014 3.845251 4.844767 22 H 1.094361 2.164912 2.917937 4.287459 5.275817 6 7 8 9 10 6 C 0.000000 7 C 1.390516 0.000000 8 C 2.417374 1.389197 0.000000 9 H 3.388577 2.135573 1.082138 0.000000 10 H 2.141261 1.083616 2.144954 2.453319 0.000000 11 H 1.081275 2.157468 3.401319 4.283973 2.479836 12 Br 2.866503 4.160783 4.678396 5.760402 5.007674 13 H 3.394432 3.854035 3.386971 4.292418 4.937613 14 C 5.110606 4.818910 3.651335 3.940302 5.744104 15 C 6.605422 6.251111 5.007973 5.106236 7.127023 16 H 7.088870 6.705855 5.490784 5.529600 7.534056 17 H 7.094631 6.913953 5.745247 5.969206 7.857969 18 H 7.057733 6.539387 5.207786 5.117948 7.336450 19 H 4.849217 4.813409 3.866214 4.371302 5.798934 20 H 6.193524 5.428779 4.064621 3.751366 6.078977 21 H 5.036856 4.244867 3.034705 2.805780 4.840987 22 H 5.290270 4.251030 2.908809 2.257731 4.700835 11 12 13 14 15 11 H 0.000000 12 Br 2.973620 0.000000 13 H 4.283381 2.949267 0.000000 14 C 6.166709 5.602150 2.752026 0.000000 15 C 7.664087 6.967339 4.065992 1.498052 0.000000 16 H 8.124803 7.490926 4.715395 2.143679 1.095293 17 H 8.127085 7.038550 4.161293 2.142229 1.095060 18 H 8.136258 7.675111 4.746022 2.176473 1.088979 19 H 5.841784 4.947766 2.261427 1.086724 2.181690 20 H 7.256074 7.390188 4.676716 2.677347 2.709671 21 H 6.035690 6.500072 4.205914 3.288761 3.971309 22 H 6.300362 7.089838 4.774735 3.170622 3.746599 16 17 18 19 20 16 H 0.000000 17 H 1.753226 0.000000 18 H 1.763754 1.765672 0.000000 19 H 2.543678 2.513461 3.101253 0.000000 20 H 3.448669 3.455649 2.017565 3.753577 0.000000 21 H 4.801532 4.606386 3.582165 4.162314 1.765364 22 H 4.221263 4.688680 3.359145 4.064595 1.756454 21 22 21 H 0.000000 22 H 1.757542 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 -3.545561 0.843149 0.819544 2 6 0 -2.513720 -0.009285 0.120137 3 6 0 -1.151066 0.577912 -0.008440 4 6 0 -0.008266 -0.227835 0.096362 5 6 0 1.252490 0.327322 -0.045709 6 6 0 1.433335 1.682402 -0.280957 7 6 0 0.303861 2.488842 -0.367438 8 6 0 -0.968615 1.949563 -0.226545 9 1 0 -1.827748 2.602849 -0.304839 10 1 0 0.421926 3.550695 -0.548415 11 1 0 2.425749 2.099009 -0.384438 12 35 0 2.794254 -0.809926 0.110249 13 1 0 -0.109963 -1.282223 0.311829 14 6 0 -2.770247 -1.222119 -0.390258 15 6 0 -4.055524 -1.991353 -0.367855 16 1 0 -4.420339 -2.159967 -1.386750 17 1 0 -3.900588 -2.982206 0.071874 18 1 0 -4.849532 -1.497961 0.190707 19 1 0 -1.959702 -1.724098 -0.911798 20 1 0 -4.454265 0.287835 1.042331 21 1 0 -3.150376 1.237885 1.759121 22 1 0 -3.834189 1.704009 0.208611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4181953 0.3788008 0.3075368 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 0.4563240000D+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 **** 9 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 **** 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 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 **** 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 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 **** 15 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 **** 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 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 **** 20 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 **** 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 **** There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 790.8342209987 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 389 RedAO= T EigKep= 1.14D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 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. SCF Done: E(RB3LYP) = -2961.93247454 A.U. after 15 cycles NFock= 15 Conv=0.25D-08 -V/T= 2.0015 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.81625 -62.47047 -56.29030 -56.28642 -56.28633 Alpha occ. eigenvalues -- -10.23357 -10.19633 -10.18780 -10.18724 -10.18664 Alpha occ. eigenvalues -- -10.18610 -10.18207 -10.17650 -10.17237 -10.17231 Alpha occ. eigenvalues -- -8.68889 -6.51988 -6.50748 -6.50723 -2.63027 Alpha occ. eigenvalues -- -2.62663 -2.62651 -2.61659 -2.61657 -0.88524 Alpha occ. eigenvalues -- -0.83110 -0.80207 -0.76260 -0.74043 -0.72275 Alpha occ. eigenvalues -- -0.67417 -0.62515 -0.59912 -0.53940 -0.52326 Alpha occ. eigenvalues -- -0.48515 -0.47748 -0.44950 -0.43746 -0.42651 Alpha occ. eigenvalues -- -0.42200 -0.41186 -0.40210 -0.39209 -0.38924 Alpha occ. eigenvalues -- -0.36794 -0.35767 -0.34386 -0.31942 -0.29203 Alpha occ. eigenvalues -- -0.28603 -0.25250 -0.23473 Alpha virt. eigenvalues -- -0.04117 -0.02711 -0.01577 -0.00239 0.00852 Alpha virt. eigenvalues -- 0.01326 0.02187 0.02817 0.03242 0.03936 Alpha virt. eigenvalues -- 0.04313 0.05030 0.05197 0.05655 0.05855 Alpha virt. eigenvalues -- 0.07107 0.07311 0.07880 0.08647 0.09307 Alpha virt. eigenvalues -- 0.09547 0.09942 0.10356 0.11231 0.11390 Alpha virt. eigenvalues -- 0.12642 0.13227 0.13588 0.13774 0.14480 Alpha virt. eigenvalues -- 0.14986 0.15526 0.15945 0.16598 0.17118 Alpha virt. eigenvalues -- 0.18026 0.18150 0.18934 0.19366 0.19434 Alpha virt. eigenvalues -- 0.19699 0.20164 0.20715 0.20898 0.21819 Alpha virt. eigenvalues -- 0.21935 0.22482 0.22797 0.23372 0.24075 Alpha virt. eigenvalues -- 0.24581 0.24749 0.25071 0.25707 0.26329 Alpha virt. eigenvalues -- 0.26857 0.27383 0.27894 0.28506 0.29338 Alpha virt. eigenvalues -- 0.30218 0.30513 0.31185 0.32770 0.33386 Alpha virt. eigenvalues -- 0.34370 0.36744 0.37364 0.38003 0.40536 Alpha virt. eigenvalues -- 0.40719 0.41930 0.43101 0.43656 0.44867 Alpha virt. eigenvalues -- 0.45127 0.45858 0.46654 0.47065 0.48222 Alpha virt. eigenvalues -- 0.49113 0.50458 0.50728 0.52368 0.52633 Alpha virt. eigenvalues -- 0.53963 0.54484 0.56589 0.56704 0.57248 Alpha virt. eigenvalues -- 0.58126 0.58558 0.59438 0.59975 0.60333 Alpha virt. eigenvalues -- 0.61375 0.61824 0.62445 0.62588 0.63623 Alpha virt. eigenvalues -- 0.64144 0.64986 0.65154 0.65997 0.67213 Alpha virt. eigenvalues -- 0.67686 0.68484 0.69517 0.69728 0.70316 Alpha virt. eigenvalues -- 0.71617 0.71981 0.73773 0.74216 0.75027 Alpha virt. eigenvalues -- 0.77175 0.77767 0.78309 0.79576 0.79709 Alpha virt. eigenvalues -- 0.80566 0.81237 0.82969 0.83570 0.84712 Alpha virt. eigenvalues -- 0.85829 0.86235 0.88256 0.88962 0.89839 Alpha virt. eigenvalues -- 0.90586 0.93550 0.94885 0.96665 0.97171 Alpha virt. eigenvalues -- 0.99130 1.01075 1.01489 1.04916 1.07064 Alpha virt. eigenvalues -- 1.08153 1.09785 1.10569 1.11741 1.14197 Alpha virt. eigenvalues -- 1.14873 1.16175 1.17751 1.18981 1.21699 Alpha virt. eigenvalues -- 1.22781 1.23739 1.26042 1.26845 1.29153 Alpha virt. eigenvalues -- 1.29581 1.30867 1.31301 1.31793 1.34431 Alpha virt. eigenvalues -- 1.35461 1.36936 1.37541 1.39719 1.41540 Alpha virt. eigenvalues -- 1.43880 1.46505 1.47743 1.49885 1.50716 Alpha virt. eigenvalues -- 1.52817 1.53723 1.54689 1.58258 1.61136 Alpha virt. eigenvalues -- 1.62718 1.64891 1.69697 1.71567 1.73855 Alpha virt. eigenvalues -- 1.74302 1.77222 1.78985 1.81053 1.83774 Alpha virt. eigenvalues -- 1.85374 1.85859 1.86351 1.89642 1.90882 Alpha virt. eigenvalues -- 1.92426 1.94576 1.96698 1.98136 1.99893 Alpha virt. eigenvalues -- 2.03081 2.06384 2.13830 2.15179 2.18309 Alpha virt. eigenvalues -- 2.19013 2.20155 2.22746 2.23968 2.26070 Alpha virt. eigenvalues -- 2.27518 2.28008 2.30766 2.33414 2.34046 Alpha virt. eigenvalues -- 2.37247 2.40839 2.43269 2.46154 2.48746 Alpha virt. eigenvalues -- 2.51592 2.55714 2.56599 2.61879 2.64287 Alpha virt. eigenvalues -- 2.64531 2.67154 2.68982 2.71398 2.72766 Alpha virt. eigenvalues -- 2.75174 2.77335 2.78500 2.80587 2.80946 Alpha virt. eigenvalues -- 2.84215 2.84603 2.86423 2.87171 2.89776 Alpha virt. eigenvalues -- 2.92725 2.94558 2.99758 3.02037 3.03972 Alpha virt. eigenvalues -- 3.08541 3.09456 3.11166 3.13182 3.14987 Alpha virt. eigenvalues -- 3.16950 3.19119 3.19625 3.21393 3.23868 Alpha virt. eigenvalues -- 3.25371 3.26540 3.28034 3.29293 3.30577 Alpha virt. eigenvalues -- 3.31896 3.35329 3.35810 3.37504 3.38134 Alpha virt. eigenvalues -- 3.41684 3.43090 3.43827 3.47085 3.48203 Alpha virt. eigenvalues -- 3.49342 3.51218 3.51779 3.53318 3.54516 Alpha virt. eigenvalues -- 3.55513 3.57614 3.57868 3.58293 3.59743 Alpha virt. eigenvalues -- 3.61527 3.63017 3.64091 3.66204 3.68761 Alpha virt. eigenvalues -- 3.70740 3.73103 3.75809 3.76222 3.78573 Alpha virt. eigenvalues -- 3.80063 3.81898 3.85996 3.88789 3.89215 Alpha virt. eigenvalues -- 3.92121 3.92961 3.94489 3.98424 3.99429 Alpha virt. eigenvalues -- 4.02325 4.10058 4.14103 4.16071 4.20925 Alpha virt. eigenvalues -- 4.23848 4.26174 4.30550 4.38114 4.47344 Alpha virt. eigenvalues -- 4.47779 4.57778 4.66758 4.77495 4.81728 Alpha virt. eigenvalues -- 5.03789 5.27469 6.20815 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343 7D 0 0.00389 344 7D+1 0.01351 345 7D-1 0.00544 346 7D+2 0.01285 347 7D-2 0.00752 348 16 H 1S 0.27740 349 2S 0.49475 350 3S 0.07116 351 4PX 0.00586 352 4PY 0.00522 353 4PZ 0.01335 354 17 H 1S 0.27768 355 2S 0.49529 356 3S 0.07385 357 4PX 0.00459 358 4PY 0.01324 359 4PZ 0.00663 360 18 H 1S 0.28075 361 2S 0.50489 362 3S 0.08403 363 4PX 0.01097 364 4PY 0.00686 365 4PZ 0.00781 366 19 H 1S 0.28156 367 2S 0.51622 368 3S 0.08785 369 4PX 0.01187 370 4PY 0.00673 371 4PZ 0.00851 372 20 H 1S 0.28082 373 2S 0.50215 374 3S 0.08062 375 4PX 0.01269 376 4PY 0.00733 377 4PZ 0.00577 378 21 H 1S 0.27852 379 2S 0.49367 380 3S 0.06494 381 4PX 0.00573 382 4PY 0.00630 383 4PZ 0.01261 384 22 H 1S 0.27795 385 2S 0.49968 386 3S 0.06615 387 4PX 0.00577 388 4PY 0.01115 389 4PZ 0.00776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.839761 0.506600 -0.357290 0.318870 -0.006472 0.019187 2 C 0.506600 8.699133 -2.978919 0.578057 -0.783353 0.397598 3 C -0.357290 -2.978919 9.183316 -0.787568 0.515807 -0.607610 4 C 0.318870 0.578057 -0.787568 9.436809 -1.146319 -0.423608 5 C -0.006472 -0.783353 0.515807 -1.146319 7.505679 0.038555 6 C 0.019187 0.397598 -0.607610 -0.423608 0.038555 6.677825 7 C -0.016709 -0.131005 0.103982 -0.675430 0.426119 -0.037030 8 C -0.317725 0.103975 -0.299749 -1.214574 -0.727459 -0.104270 9 H -0.005645 0.042971 -0.110378 0.019571 -0.007734 0.028792 10 H 0.000896 0.000605 0.027799 0.002751 0.017849 -0.056438 11 H -0.000001 -0.002248 -0.006953 0.000553 -0.099331 0.467098 12 Br 0.000875 0.006630 0.027957 0.123601 -0.155123 0.076183 13 H -0.001221 -0.019066 -0.077087 0.490352 -0.070937 -0.004008 14 C -0.369531 -0.782591 0.298494 0.155815 -0.030374 -0.011227 15 C -0.101872 0.275761 -0.258866 -0.088125 -0.044671 0.002578 16 H 0.002390 -0.030968 0.005714 0.000299 -0.001470 -0.000106 17 H -0.006483 -0.030551 0.011519 -0.004933 0.000623 0.000113 18 H -0.000853 0.033025 -0.013041 0.004911 0.000538 -0.000096 19 H -0.003274 -0.069047 -0.074474 0.070108 0.006665 0.000530 20 H 0.392857 -0.083801 0.092269 -0.003270 0.002658 -0.000347 21 H 0.406645 -0.021611 -0.063062 -0.034181 -0.007775 0.004878 22 H 0.400278 -0.024624 -0.020100 0.004118 -0.000044 -0.003166 7 8 9 10 11 12 1 C -0.016709 -0.317725 -0.005645 0.000896 -0.000001 0.000875 2 C -0.131005 0.103975 0.042971 0.000605 -0.002248 0.006630 3 C 0.103982 -0.299749 -0.110378 0.027799 -0.006953 0.027957 4 C -0.675430 -1.214574 0.019571 0.002751 0.000553 0.123601 5 C 0.426119 -0.727459 -0.007734 0.017849 -0.099331 -0.155123 6 C -0.037030 -0.104270 0.028792 -0.056438 0.467098 0.076183 7 C 6.091888 0.062241 -0.021955 0.415972 -0.060965 0.044654 8 C 0.062241 8.322866 0.384991 -0.072901 0.039869 -0.001355 9 H -0.021955 0.384991 0.594833 -0.006320 -0.000422 -0.000195 10 H 0.415972 -0.072901 -0.006320 0.586782 -0.005582 -0.000330 11 H -0.060965 0.039869 -0.000422 -0.005582 0.560364 -0.005490 12 Br 0.044654 -0.001355 -0.000195 -0.000330 -0.005490 34.956440 13 H -0.007792 0.011660 -0.000468 0.000074 0.000013 -0.004890 14 C -0.096083 0.228280 -0.003095 -0.000329 -0.000146 0.001737 15 C 0.005320 0.089586 0.000727 -0.000012 -0.000021 0.000103 16 H 0.000098 -0.000522 -0.000007 0.000000 0.000000 0.000039 17 H -0.000246 0.002215 0.000003 -0.000000 -0.000000 -0.000051 18 H 0.000309 -0.002793 0.000003 -0.000000 0.000000 0.000008 19 H -0.001801 -0.034116 0.000142 0.000003 -0.000002 0.000470 20 H 0.001398 -0.002125 -0.000077 -0.000002 -0.000000 -0.000022 21 H -0.007874 0.079273 0.000179 0.000009 -0.000001 -0.000154 22 H 0.010102 -0.030092 0.001317 0.000026 0.000001 0.000060 13 14 15 16 17 18 1 C -0.001221 -0.369531 -0.101872 0.002390 -0.006483 -0.000853 2 C -0.019066 -0.782591 0.275761 -0.030968 -0.030551 0.033025 3 C -0.077087 0.298494 -0.258866 0.005714 0.011519 -0.013041 4 C 0.490352 0.155815 -0.088125 0.000299 -0.004933 0.004911 5 C -0.070937 -0.030374 -0.044671 -0.001470 0.000623 0.000538 6 C -0.004008 -0.011227 0.002578 -0.000106 0.000113 -0.000096 7 C -0.007792 -0.096083 0.005320 0.000098 -0.000246 0.000309 8 C 0.011660 0.228280 0.089586 -0.000522 0.002215 -0.002793 9 H -0.000468 -0.003095 0.000727 -0.000007 0.000003 0.000003 10 H 0.000074 -0.000329 -0.000012 0.000000 -0.000000 -0.000000 11 H 0.000013 -0.000146 -0.000021 0.000000 -0.000000 0.000000 12 Br -0.004890 0.001737 0.000103 0.000039 -0.000051 0.000008 13 H 0.549074 0.017509 -0.003989 0.000086 -0.000122 -0.000022 14 C 0.017509 6.524018 -0.080544 -0.038364 0.014926 -0.083157 15 C -0.003989 -0.080544 5.645167 0.428044 0.376583 0.421590 16 H 0.000086 -0.038364 0.428044 0.571561 -0.036762 -0.029535 17 H -0.000122 0.014926 0.376583 -0.036762 0.575248 -0.027650 18 H -0.000022 -0.083157 0.421590 -0.029535 -0.027650 0.577641 19 H 0.002132 0.461333 -0.046746 -0.002793 -0.003580 0.007242 20 H -0.000072 0.004064 -0.040236 -0.000274 0.000476 0.007381 21 H -0.000119 0.002505 0.002875 -0.000170 0.000181 0.000056 22 H 0.000102 0.005056 0.015853 0.000483 -0.000226 -0.000245 19 20 21 22 1 C -0.003274 0.392857 0.406645 0.400278 2 C -0.069047 -0.083801 -0.021611 -0.024624 3 C -0.074474 0.092269 -0.063062 -0.020100 4 C 0.070108 -0.003270 -0.034181 0.004118 5 C 0.006665 0.002658 -0.007775 -0.000044 6 C 0.000530 -0.000347 0.004878 -0.003166 7 C -0.001801 0.001398 -0.007874 0.010102 8 C -0.034116 -0.002125 0.079273 -0.030092 9 H 0.000142 -0.000077 0.000179 0.001317 10 H 0.000003 -0.000002 0.000009 0.000026 11 H -0.000002 -0.000000 -0.000001 0.000001 12 Br 0.000470 -0.000022 -0.000154 0.000060 13 H 0.002132 -0.000072 -0.000119 0.000102 14 C 0.461333 0.004064 0.002505 0.005056 15 C -0.046746 -0.040236 0.002875 0.015853 16 H -0.002793 -0.000274 -0.000170 0.000483 17 H -0.003580 0.000476 0.000181 -0.000226 18 H 0.007242 0.007381 0.000056 -0.000245 19 H 0.600600 0.000163 -0.000353 -0.000466 20 H 0.000163 0.568874 -0.023169 -0.027362 21 H -0.000353 -0.023169 0.563951 -0.040317 22 H -0.000466 -0.027362 -0.040317 0.577698 Mulliken charges: 1 1 C -0.701283 2 C 0.313431 3 C 1.388240 4 C -0.827806 5 C 0.566568 6 C -0.465432 7 C -0.105191 8 C -0.517276 9 H 0.082766 10 H 0.089149 11 H 0.113264 12 Br -0.071149 13 H 0.118792 14 C -0.218295 15 C -0.599105 16 H 0.132257 17 H 0.128717 18 H 0.104688 19 H 0.087265 20 H 0.110617 21 H 0.138235 22 H 0.131548 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.320883 2 C 0.313431 3 C 1.388240 4 C -0.709014 5 C 0.566568 6 C -0.352168 7 C -0.016042 8 C -0.434510 12 Br -0.071149 14 C -0.131031 15 C -0.233443 Electronic spatial extent (au): = 3340.6229 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3023 Y= 0.7916 Z= -0.1019 Tot= 2.4367 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.4384 YY= -72.9329 ZZ= -82.4489 XY= 2.4032 XZ= -0.8493 YZ= -0.3258 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5017 YY= 4.0072 ZZ= -5.5088 XY= 2.4032 XZ= -0.8493 YZ= -0.3258 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.3884 YYY= -16.2983 ZZZ= 5.5954 XYY= 27.3478 XXY= -8.6634 XXZ= 2.5152 XZZ= 28.3049 YZZ= -12.6289 YYZ= -3.9334 XYZ= -3.4642 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2920.2781 YYYY= -924.2315 ZZZZ= -173.5481 XXXY= -65.2045 XXXZ= 0.3588 YYYX= -62.6070 YYYZ= -18.7287 ZZZX= 10.5479 ZZZY= 4.5323 XXYY= -629.3749 XXZZ= -539.1320 YYZZ= -201.6744 XXYZ= -0.6881 YYXZ= 6.8319 ZZXY= -22.0956 N-N= 7.908342209987D+02 E-N=-8.633700418879D+03 KE= 2.957350092912D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.816250 595.073788 2 O -62.470470 116.676687 3 O -56.290295 116.511823 4 O -56.286421 116.520511 5 O -56.286331 116.519474 6 O -10.233571 15.956298 7 O -10.196326 15.952779 8 O -10.187803 15.953675 9 O -10.187239 15.949988 10 O -10.186644 15.954200 11 O -10.186101 15.951494 12 O -10.182073 15.952156 13 O -10.176503 15.953521 14 O -10.172366 15.953678 15 O -10.172305 15.954716 16 O -8.688890 28.028590 17 O -6.519879 25.955505 18 O -6.507476 25.987439 19 O -6.507233 25.988086 20 O -2.630268 21.468171 21 O -2.626625 21.494111 22 O -2.626506 21.488403 23 O -2.616589 21.518368 24 O -2.616568 21.520280 25 O -0.885239 1.593542 26 O -0.831098 1.775362 27 O -0.802072 2.379266 28 O -0.762602 1.563185 29 O -0.740432 2.007091 30 O -0.722746 1.927347 31 O -0.674166 1.450557 32 O -0.625149 1.501020 33 O -0.599118 1.714266 34 O -0.539400 1.381328 35 O -0.523258 1.158804 36 O -0.485146 1.247469 37 O -0.477480 1.403654 38 O -0.449499 1.350199 39 O -0.437461 1.049057 40 O -0.426505 1.559446 41 O -0.422002 1.275529 42 O -0.411859 1.074039 43 O -0.402100 1.287113 44 O -0.392089 1.160839 45 O -0.389236 1.130996 46 O -0.367936 1.492267 47 O -0.357667 1.576017 48 O -0.343856 1.585686 49 O -0.319425 1.850789 50 O -0.292026 2.632579 51 O -0.286032 1.256433 52 O -0.252498 1.735147 53 O -0.234733 1.272277 54 V -0.041174 1.297167 55 V -0.027110 1.280987 56 V -0.015768 1.722692 57 V -0.002385 0.486119 58 V 0.008522 0.361335 59 V 0.013265 0.398072 60 V 0.021869 0.846813 61 V 0.028173 0.306716 62 V 0.032417 0.523821 63 V 0.039363 0.338658 64 V 0.043131 0.308654 65 V 0.050304 0.356135 66 V 0.051968 0.259713 67 V 0.056554 0.306843 68 V 0.058549 0.323671 69 V 0.071075 0.343329 70 V 0.073110 0.452571 71 V 0.078798 0.317170 72 V 0.086470 0.344901 73 V 0.093072 0.577608 74 V 0.095467 0.386053 75 V 0.099416 0.403678 76 V 0.103557 0.384813 77 V 0.112310 0.407360 78 V 0.113901 0.528119 79 V 0.126420 0.578762 80 V 0.132268 0.450251 81 V 0.135879 0.449958 82 V 0.137735 0.682764 83 V 0.144799 0.509515 84 V 0.149860 0.605527 85 V 0.155257 0.600010 86 V 0.159448 0.594366 87 V 0.165976 0.632586 88 V 0.171180 0.577365 89 V 0.180257 0.759474 90 V 0.181504 0.625511 91 V 0.189339 0.751021 92 V 0.193657 0.680194 93 V 0.194336 0.601848 94 V 0.196991 0.684157 95 V 0.201640 0.665392 96 V 0.207151 0.628311 97 V 0.208975 0.647242 98 V 0.218189 0.670439 99 V 0.219355 0.914834 100 V 0.224817 0.732461 101 V 0.227969 0.716605 102 V 0.233722 0.880271 103 V 0.240753 0.858464 104 V 0.245813 0.716454 105 V 0.247486 0.871401 106 V 0.250706 0.817911 107 V 0.257065 0.786255 108 V 0.263290 0.753991 109 V 0.268567 0.753889 110 V 0.273831 0.948810 111 V 0.278941 1.157482 112 V 0.285063 0.737237 113 V 0.293375 0.996758 114 V 0.302183 0.851255 115 V 0.305127 1.045434 116 V 0.311851 1.251182 117 V 0.327698 1.288034 118 V 0.333863 1.302413 119 V 0.343705 1.362022 120 V 0.367440 1.531095 121 V 0.373639 1.663938 122 V 0.380032 1.364966 123 V 0.405362 1.238573 124 V 0.407191 1.542720 125 V 0.419298 1.137621 126 V 0.431008 1.078712 127 V 0.436558 1.373400 128 V 0.448668 1.365861 129 V 0.451270 1.664741 130 V 0.458580 1.457709 131 V 0.466544 1.332108 132 V 0.470649 1.165290 133 V 0.482219 1.548269 134 V 0.491133 1.493017 135 V 0.504581 1.559108 136 V 0.507277 1.566057 137 V 0.523676 1.308677 138 V 0.526329 1.664734 139 V 0.539626 1.528742 140 V 0.544841 1.509040 141 V 0.565891 1.584161 142 V 0.567036 1.645949 143 V 0.572476 1.722476 144 V 0.581257 1.705282 145 V 0.585584 1.740423 146 V 0.594382 1.699622 147 V 0.599749 1.604585 148 V 0.603334 1.661341 149 V 0.613753 1.634977 150 V 0.618237 1.625155 151 V 0.624452 1.680584 152 V 0.625882 1.736120 153 V 0.636226 1.755411 154 V 0.641436 1.669078 155 V 0.649861 1.726895 156 V 0.651536 1.665292 157 V 0.659971 1.776715 158 V 0.672130 1.548053 159 V 0.676862 1.722236 160 V 0.684844 2.045398 161 V 0.695173 1.709630 162 V 0.697279 1.781693 163 V 0.703164 1.909841 164 V 0.716165 1.818053 165 V 0.719814 1.747656 166 V 0.737729 1.616996 167 V 0.742161 1.553371 168 V 0.750268 1.764733 169 V 0.771750 1.784189 170 V 0.777675 2.031662 171 V 0.783090 2.051233 172 V 0.795765 1.907412 173 V 0.797091 1.811395 174 V 0.805663 1.891777 175 V 0.812366 1.921073 176 V 0.829686 1.696981 177 V 0.835705 1.764600 178 V 0.847116 1.851241 179 V 0.858289 1.961152 180 V 0.862353 1.879843 181 V 0.882558 1.848754 182 V 0.889621 1.889806 183 V 0.898388 1.954402 184 V 0.905855 1.831585 185 V 0.935502 1.629709 186 V 0.948846 1.846827 187 V 0.966650 1.791850 188 V 0.971708 2.439125 189 V 0.991300 1.704109 190 V 1.010749 1.771879 191 V 1.014886 1.761795 192 V 1.049156 1.836386 193 V 1.070645 1.909928 194 V 1.081532 1.977832 195 V 1.097848 1.731027 196 V 1.105690 1.892816 197 V 1.117413 1.849926 198 V 1.141973 1.860031 199 V 1.148728 1.850650 200 V 1.161747 1.820351 201 V 1.177514 1.839323 202 V 1.189807 1.975863 203 V 1.216993 2.022503 204 V 1.227809 2.029855 205 V 1.237387 2.124787 206 V 1.260421 2.243582 207 V 1.268452 2.146331 208 V 1.291534 2.252786 209 V 1.295806 2.306739 210 V 1.308670 2.521224 211 V 1.313007 2.352475 212 V 1.317930 2.331084 213 V 1.344315 2.418261 214 V 1.354612 2.430273 215 V 1.369363 2.617645 216 V 1.375411 2.486751 217 V 1.397193 2.234832 218 V 1.415402 2.664764 219 V 1.438801 2.434098 220 V 1.465054 2.413079 221 V 1.477429 2.621137 222 V 1.498847 2.471061 223 V 1.507158 2.742353 224 V 1.528166 2.795244 225 V 1.537230 2.797710 226 V 1.546891 2.550779 227 V 1.582576 2.874442 228 V 1.611360 2.818348 229 V 1.627181 2.699933 230 V 1.648906 2.720978 231 V 1.696973 2.658980 232 V 1.715668 2.569337 233 V 1.738552 2.823376 234 V 1.743016 3.029390 235 V 1.772224 3.059605 236 V 1.789849 2.914082 237 V 1.810534 2.841390 238 V 1.837741 4.981582 239 V 1.853739 4.768849 240 V 1.858594 3.872474 241 V 1.863509 3.914212 242 V 1.896418 2.831525 243 V 1.908822 5.029659 244 V 1.924260 4.830310 245 V 1.945762 3.483658 246 V 1.966984 3.924274 247 V 1.981359 3.435303 248 V 1.998927 2.981441 249 V 2.030810 6.295026 250 V 2.063842 4.508946 251 V 2.138301 3.964077 252 V 2.151793 4.825633 253 V 2.183090 5.185125 254 V 2.190125 3.955502 255 V 2.201552 3.560492 256 V 2.227461 4.004141 257 V 2.239675 4.313603 258 V 2.260701 4.465354 259 V 2.275185 4.459683 260 V 2.280080 3.976980 261 V 2.307658 3.693743 262 V 2.334143 5.432850 263 V 2.340457 4.648531 264 V 2.372466 4.172674 265 V 2.408391 3.534123 266 V 2.432690 3.413486 267 V 2.461544 3.821985 268 V 2.487459 3.816240 269 V 2.515923 3.897280 270 V 2.557143 3.959742 271 V 2.565989 4.432382 272 V 2.618794 4.122517 273 V 2.642871 4.016645 274 V 2.645310 6.109439 275 V 2.671543 4.050752 276 V 2.689816 4.273358 277 V 2.713984 4.417773 278 V 2.727657 4.279748 279 V 2.751744 4.240971 280 V 2.773353 4.415252 281 V 2.785003 4.277505 282 V 2.805870 4.781296 283 V 2.809457 5.894902 284 V 2.842149 5.063952 285 V 2.846027 5.954043 286 V 2.864226 5.804366 287 V 2.871713 4.867542 288 V 2.897762 6.126511 289 V 2.927252 4.745269 290 V 2.945577 6.002462 291 V 2.997582 5.477147 292 V 3.020367 5.977707 293 V 3.039716 5.629455 294 V 3.085413 5.605072 295 V 3.094564 5.121485 296 V 3.111664 5.865000 297 V 3.131816 5.339848 298 V 3.149870 5.755056 299 V 3.169505 5.381538 300 V 3.191194 5.429734 301 V 3.196253 5.507271 302 V 3.213934 5.401698 303 V 3.238679 5.741699 304 V 3.253715 5.587454 305 V 3.265399 5.716357 306 V 3.280340 5.598414 307 V 3.292932 5.553086 308 V 3.305767 5.291883 309 V 3.318962 5.384016 310 V 3.353287 5.623118 311 V 3.358103 5.707917 312 V 3.375042 5.446268 313 V 3.381338 5.489571 314 V 3.416836 5.682772 315 V 3.430901 5.368926 316 V 3.438274 6.192858 317 V 3.470849 6.014194 318 V 3.482033 5.673506 319 V 3.493416 5.751278 320 V 3.512180 5.685890 321 V 3.517792 6.012076 322 V 3.533175 5.927751 323 V 3.545161 5.751149 324 V 3.555133 5.437386 325 V 3.576145 5.585944 326 V 3.578681 5.490014 327 V 3.582932 5.548071 328 V 3.597433 6.257827 329 V 3.615270 6.308986 330 V 3.630168 5.531539 331 V 3.640905 5.578203 332 V 3.662044 5.978194 333 V 3.687609 5.749691 334 V 3.707397 5.614354 335 V 3.731027 6.019449 336 V 3.758091 6.105714 337 V 3.762223 5.623692 338 V 3.785725 6.001268 339 V 3.800627 5.985931 340 V 3.818979 6.039368 341 V 3.859960 6.094474 342 V 3.887893 6.084737 343 V 3.892149 6.058362 344 V 3.921207 6.391093 345 V 3.929612 6.049056 346 V 3.944887 5.881143 347 V 3.984245 6.184152 348 V 3.994293 5.934009 349 V 4.023252 6.431929 350 V 4.100579 6.453136 351 V 4.141033 6.216610 352 V 4.160708 6.130519 353 V 4.209249 6.241221 354 V 4.238482 6.334433 355 V 4.261739 6.320844 356 V 4.305504 6.473435 357 V 4.381138 6.727726 358 V 4.473445 6.712305 359 V 4.477787 7.071592 360 V 4.577780 7.103431 361 V 4.667583 7.292925 362 V 4.774951 7.650049 363 V 4.817275 7.642908 364 V 5.037887 8.099214 365 V 5.274694 8.384284 366 V 6.208155 20.517098 367 V 6.252765 20.528113 368 V 6.256518 20.532605 369 V 6.416004 20.420234 370 V 6.434126 22.271330 371 V 6.987603 28.851929 372 V 7.572349 31.000434 373 V 7.699890 31.097965 374 V 7.876277 31.244842 375 V 23.630514 60.261819 376 V 23.811490 60.281577 377 V 23.966175 60.327261 378 V 23.989055 60.373804 379 V 24.009157 60.371590 380 V 24.041967 60.377929 381 V 24.092392 60.435809 382 V 24.124439 60.418478 383 V 24.159096 60.444441 384 V 24.295857 60.527285 385 V 48.122742 178.547512 386 V 289.780205 757.828580 387 V 289.910363 757.934430 388 V 290.105946 758.099053 389 V 1020.962991 2598.766698 Total kinetic energy from orbitals= 2.957350092912D+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: C10H11Br Wittig prod E isomer conf 2 Storage needed: 455843 in NPA, 606988 in NBO (********** available) GSVD: LWork= 65631 too small for GESVD, short by 103904 words or 103904 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99928 -10.02778 2 C 1 S Val( 2S) 1.07551 -0.24552 3 C 1 S Ryd( 3S) 0.00042 0.92209 4 C 1 S Ryd( 4S) 0.00008 1.03601 5 C 1 S Ryd( 5S) 0.00000 22.89585 6 C 1 px Val( 2p) 1.15666 -0.09554 7 C 1 px Ryd( 4p) 0.00201 0.65076 8 C 1 px Ryd( 3p) 0.00026 0.39708 9 C 1 px Ryd( 5p) 0.00005 3.15037 10 C 1 py Val( 2p) 1.17021 -0.09882 11 C 1 py Ryd( 4p) 0.00193 0.56756 12 C 1 py Ryd( 3p) 0.00016 0.39783 13 C 1 py Ryd( 5p) 0.00004 3.12683 14 C 1 pz Val( 2p) 1.17952 -0.09994 15 C 1 pz Ryd( 4p) 0.00074 0.55128 16 C 1 pz Ryd( 3p) 0.00017 0.33119 17 C 1 pz Ryd( 5p) 0.00005 3.06317 18 C 1 dxy Ryd( 3d) 0.00136 1.84426 19 C 1 dxy Ryd( 4d) 0.00007 3.15609 20 C 1 dxz Ryd( 3d) 0.00103 1.70817 21 C 1 dxz Ryd( 4d) 0.00007 2.99846 22 C 1 dyz Ryd( 3d) 0.00149 1.78895 23 C 1 dyz Ryd( 4d) 0.00006 3.11474 24 C 1 dx2y2 Ryd( 3d) 0.00048 1.67701 25 C 1 dx2y2 Ryd( 4d) 0.00012 2.97526 26 C 1 dz2 Ryd( 3d) 0.00080 1.66209 27 C 1 dz2 Ryd( 4d) 0.00003 2.93553 28 C 2 S Cor( 1S) 1.99891 -10.03949 29 C 2 S Val( 2S) 0.88403 -0.13974 30 C 2 S Ryd( 3S) 0.00088 0.93395 31 C 2 S Ryd( 4S) 0.00015 1.33192 32 C 2 S Ryd( 5S) 0.00001 21.99779 33 C 2 px Val( 2p) 1.03420 -0.05663 34 C 2 px Ryd( 4p) 0.00508 0.94735 35 C 2 px Ryd( 3p) 0.00027 0.68290 36 C 2 px Ryd( 5p) 0.00011 3.42236 37 C 2 py Val( 2p) 1.07926 -0.07283 38 C 2 py Ryd( 4p) 0.00509 0.96480 39 C 2 py Ryd( 3p) 0.00041 0.73939 40 C 2 py Ryd( 5p) 0.00012 3.38242 41 C 2 pz Val( 2p) 1.03111 -0.09533 42 C 2 pz Ryd( 4p) 0.00203 0.68661 43 C 2 pz Ryd( 3p) 0.00043 0.63344 44 C 2 pz Ryd( 5p) 0.00010 2.85398 45 C 2 dxy Ryd( 3d) 0.00066 1.87345 46 C 2 dxy Ryd( 4d) 0.00077 3.66535 47 C 2 dxz Ryd( 3d) 0.00041 1.49452 48 C 2 dxz Ryd( 4d) 0.00022 3.33702 49 C 2 dyz Ryd( 3d) 0.00066 1.66029 50 C 2 dyz Ryd( 4d) 0.00031 3.40248 51 C 2 dx2y2 Ryd( 3d) 0.00065 1.82190 52 C 2 dx2y2 Ryd( 4d) 0.00055 3.68452 53 C 2 dz2 Ryd( 3d) 0.00071 1.57849 54 C 2 dz2 Ryd( 4d) 0.00022 3.35415 55 C 3 S Cor( 1S) 1.99896 -10.04578 56 C 3 S Val( 2S) 0.87612 -0.13548 57 C 3 S Ryd( 3S) 0.00069 1.20297 58 C 3 S Ryd( 4S) 0.00014 1.68286 59 C 3 S Ryd( 5S) 0.00001 20.84545 60 C 3 px Val( 2p) 1.06961 -0.06176 61 C 3 px Ryd( 4p) 0.00574 1.16675 62 C 3 px Ryd( 3p) 0.00019 1.03272 63 C 3 px Ryd( 5p) 0.00012 3.25794 64 C 3 py Val( 2p) 1.08176 -0.06807 65 C 3 py Ryd( 4p) 0.00558 1.12494 66 C 3 py Ryd( 3p) 0.00032 1.05395 67 C 3 py Ryd( 5p) 0.00012 3.26507 68 C 3 pz Val( 2p) 0.98611 -0.10873 69 C 3 pz Ryd( 3p) 0.00193 0.61320 70 C 3 pz Ryd( 4p) 0.00033 0.83069 71 C 3 pz Ryd( 5p) 0.00006 2.55260 72 C 3 dxy Ryd( 3d) 0.00079 2.20372 73 C 3 dxy Ryd( 4d) 0.00078 3.71260 74 C 3 dxz Ryd( 3d) 0.00041 1.20324 75 C 3 dxz Ryd( 4d) 0.00023 3.50127 76 C 3 dyz Ryd( 3d) 0.00029 1.24334 77 C 3 dyz Ryd( 4d) 0.00027 3.46577 78 C 3 dx2y2 Ryd( 3d) 0.00087 2.14214 79 C 3 dx2y2 Ryd( 4d) 0.00080 3.70232 80 C 3 dz2 Ryd( 3d) 0.00121 1.66803 81 C 3 dz2 Ryd( 4d) 0.00007 3.56265 82 C 4 S Cor( 1S) 1.99884 -10.03079 83 C 4 S Val( 2S) 0.93378 -0.15773 84 C 4 S Ryd( 4S) 0.00189 1.09813 85 C 4 S Ryd( 3S) 0.00015 0.97575 86 C 4 S Ryd( 5S) 0.00002 21.85726 87 C 4 px Val( 2p) 1.07611 -0.07548 88 C 4 px Ryd( 4p) 0.00452 0.88115 89 C 4 px Ryd( 3p) 0.00024 0.63915 90 C 4 px Ryd( 5p) 0.00017 3.50985 91 C 4 py Val( 2p) 1.18191 -0.07968 92 C 4 py Ryd( 4p) 0.00645 1.00722 93 C 4 py Ryd( 3p) 0.00026 0.51862 94 C 4 py Ryd( 5p) 0.00007 3.48927 95 C 4 pz Val( 2p) 1.00944 -0.11676 96 C 4 pz Ryd( 4p) 0.00111 0.55015 97 C 4 pz Ryd( 3p) 0.00044 0.37403 98 C 4 pz Ryd( 5p) 0.00002 2.87015 99 C 4 dxy Ryd( 3d) 0.00137 2.03903 100 C 4 dxy Ryd( 4d) 0.00013 3.53165 101 C 4 dxz Ryd( 3d) 0.00031 1.50600 102 C 4 dxz Ryd( 4d) 0.00012 3.08805 103 C 4 dyz Ryd( 3d) 0.00058 1.41932 104 C 4 dyz Ryd( 4d) 0.00008 2.98475 105 C 4 dx2y2 Ryd( 3d) 0.00090 2.11800 106 C 4 dx2y2 Ryd( 4d) 0.00074 3.60164 107 C 4 dz2 Ryd( 3d) 0.00138 1.76475 108 C 4 dz2 Ryd( 4d) 0.00006 3.26378 109 C 5 S Cor( 1S) 1.99857 -10.10019 110 C 5 S Val( 2S) 0.94900 -0.22571 111 C 5 S Ryd( 4S) 0.00163 1.06213 112 C 5 S Ryd( 3S) 0.00018 0.84355 113 C 5 S Ryd( 5S) 0.00001 22.46978 114 C 5 px Val( 2p) 1.00840 -0.13646 115 C 5 px Ryd( 4p) 0.00650 0.85027 116 C 5 px Ryd( 3p) 0.00022 0.74672 117 C 5 px Ryd( 5p) 0.00016 3.39238 118 C 5 py Val( 2p) 1.04100 -0.11331 119 C 5 py Ryd( 4p) 0.00636 0.78588 120 C 5 py Ryd( 3p) 0.00019 0.65554 121 C 5 py Ryd( 5p) 0.00012 3.46316 122 C 5 pz Val( 2p) 1.06724 -0.14425 123 C 5 pz Ryd( 4p) 0.00130 0.54971 124 C 5 pz Ryd( 3p) 0.00034 0.41459 125 C 5 pz Ryd( 5p) 0.00003 2.76039 126 C 5 dxy Ryd( 3d) 0.00238 1.77620 127 C 5 dxy Ryd( 4d) 0.00055 3.69219 128 C 5 dxz Ryd( 3d) 0.00108 1.05026 129 C 5 dxz Ryd( 4d) 0.00021 3.35372 130 C 5 dyz Ryd( 3d) 0.00082 1.13257 131 C 5 dyz Ryd( 4d) 0.00023 3.36316 132 C 5 dx2y2 Ryd( 3d) 0.00144 1.68841 133 C 5 dx2y2 Ryd( 4d) 0.00044 3.73102 134 C 5 dz2 Ryd( 3d) 0.00298 1.42542 135 C 5 dz2 Ryd( 4d) 0.00015 3.51192 136 C 6 S Cor( 1S) 1.99893 -10.03388 137 C 6 S Val( 2S) 0.94360 -0.16712 138 C 6 S Ryd( 4S) 0.00159 1.05495 139 C 6 S Ryd( 3S) 0.00016 0.97854 140 C 6 S Ryd( 5S) 0.00001 21.72618 141 C 6 px Val( 2p) 1.17007 -0.07389 142 C 6 px Ryd( 4p) 0.00717 1.04384 143 C 6 px Ryd( 3p) 0.00025 0.48368 144 C 6 px Ryd( 5p) 0.00009 3.39625 145 C 6 py Val( 2p) 1.09086 -0.08176 146 C 6 py Ryd( 4p) 0.00489 0.79871 147 C 6 py Ryd( 3p) 0.00035 0.52345 148 C 6 py Ryd( 5p) 0.00016 3.37328 149 C 6 pz Val( 2p) 1.01004 -0.11805 150 C 6 pz Ryd( 4p) 0.00164 0.50123 151 C 6 pz Ryd( 3p) 0.00041 0.31790 152 C 6 pz Ryd( 5p) 0.00002 2.79410 153 C 6 dxy Ryd( 3d) 0.00119 2.22309 154 C 6 dxy Ryd( 4d) 0.00029 3.45328 155 C 6 dxz Ryd( 3d) 0.00042 1.50281 156 C 6 dxz Ryd( 4d) 0.00009 2.81860 157 C 6 dyz Ryd( 3d) 0.00038 1.60568 158 C 6 dyz Ryd( 4d) 0.00012 2.91533 159 C 6 dx2y2 Ryd( 3d) 0.00101 2.10173 160 C 6 dx2y2 Ryd( 4d) 0.00056 3.37838 161 C 6 dz2 Ryd( 3d) 0.00134 1.83836 162 C 6 dz2 Ryd( 4d) 0.00009 3.10579 163 C 7 S Cor( 1S) 1.99915 -10.03961 164 C 7 S Val( 2S) 0.94567 -0.17312 165 C 7 S Ryd( 4S) 0.00117 1.39289 166 C 7 S Ryd( 3S) 0.00012 0.96051 167 C 7 S Ryd( 5S) 0.00001 20.86474 168 C 7 px Val( 2p) 1.05883 -0.05567 169 C 7 px Ryd( 4p) 0.00437 0.82738 170 C 7 px Ryd( 3p) 0.00039 0.51334 171 C 7 px Ryd( 5p) 0.00021 3.38578 172 C 7 py Val( 2p) 1.16202 -0.06573 173 C 7 py Ryd( 4p) 0.00690 1.11650 174 C 7 py Ryd( 3p) 0.00027 0.31463 175 C 7 py Ryd( 5p) 0.00007 3.40446 176 C 7 pz Val( 2p) 0.99459 -0.11633 177 C 7 pz Ryd( 4p) 0.00103 0.54162 178 C 7 pz Ryd( 3p) 0.00035 0.31656 179 C 7 pz Ryd( 5p) 0.00002 2.77303 180 C 7 dxy Ryd( 3d) 0.00075 2.01231 181 C 7 dxy Ryd( 4d) 0.00043 3.55971 182 C 7 dxz Ryd( 3d) 0.00024 1.40768 183 C 7 dxz Ryd( 4d) 0.00015 3.13182 184 C 7 dyz Ryd( 3d) 0.00042 1.29963 185 C 7 dyz Ryd( 4d) 0.00009 3.04969 186 C 7 dx2y2 Ryd( 3d) 0.00075 2.25232 187 C 7 dx2y2 Ryd( 4d) 0.00083 3.62225 188 C 7 dz2 Ryd( 3d) 0.00127 1.75757 189 C 7 dz2 Ryd( 4d) 0.00006 3.30503 190 C 8 S Cor( 1S) 1.99905 -10.03266 191 C 8 S Val( 2S) 0.93617 -0.16353 192 C 8 S Ryd( 4S) 0.00111 1.13630 193 C 8 S Ryd( 3S) 0.00014 0.99159 194 C 8 S Ryd( 5S) 0.00002 21.45667 195 C 8 px Val( 2p) 1.13629 -0.06419 196 C 8 px Ryd( 4p) 0.00475 1.17160 197 C 8 px Ryd( 3p) 0.00032 0.47349 198 C 8 px Ryd( 5p) 0.00010 3.50212 199 C 8 py Val( 2p) 1.09946 -0.05743 200 C 8 py Ryd( 4p) 0.00451 0.89941 201 C 8 py Ryd( 3p) 0.00039 0.58493 202 C 8 py Ryd( 5p) 0.00014 3.40480 203 C 8 pz Val( 2p) 1.00985 -0.11508 204 C 8 pz Ryd( 4p) 0.00115 0.56662 205 C 8 pz Ryd( 3p) 0.00040 0.34270 206 C 8 pz Ryd( 5p) 0.00003 2.83419 207 C 8 dxy Ryd( 3d) 0.00062 2.26810 208 C 8 dxy Ryd( 4d) 0.00070 3.63624 209 C 8 dxz Ryd( 3d) 0.00028 1.42177 210 C 8 dxz Ryd( 4d) 0.00011 3.02790 211 C 8 dyz Ryd( 3d) 0.00038 1.49387 212 C 8 dyz Ryd( 4d) 0.00008 3.08767 213 C 8 dx2y2 Ryd( 3d) 0.00078 2.02868 214 C 8 dx2y2 Ryd( 4d) 0.00041 3.54329 215 C 8 dz2 Ryd( 3d) 0.00128 1.79861 216 C 8 dz2 Ryd( 4d) 0.00008 3.29101 217 H 9 S Val( 1S) 0.79125 0.04303 218 H 9 S Ryd( 2S) 0.00066 1.30145 219 H 9 S Ryd( 3S) 0.00014 1.79925 220 H 9 px Ryd( 2p) 0.00027 2.80227 221 H 9 py Ryd( 2p) 0.00022 2.70175 222 H 9 pz Ryd( 2p) 0.00022 1.97794 223 H 10 S Val( 1S) 0.78941 0.04032 224 H 10 S Ryd( 2S) 0.00060 1.06043 225 H 10 S Ryd( 3S) 0.00016 1.97955 226 H 10 px Ryd( 2p) 0.00006 2.55870 227 H 10 py Ryd( 2p) 0.00040 2.85279 228 H 10 pz Ryd( 2p) 0.00021 1.93723 229 H 11 S Val( 1S) 0.77635 0.04371 230 H 11 S Ryd( 2S) 0.00076 1.09201 231 H 11 S Ryd( 3S) 0.00018 1.91045 232 H 11 px Ryd( 2p) 0.00032 2.85150 233 H 11 py Ryd( 2p) 0.00013 2.57940 234 H 11 pz Ryd( 2p) 0.00022 1.93026 235 Br 12 S Cor( 1S) 2.00000 -481.31023 236 Br 12 S Cor( 2S) 2.00000 -60.72392 237 Br 12 S Cor( 3S) 1.99977 -11.54471 238 Br 12 S Val( 4S) 1.86614 -1.04643 239 Br 12 S Ryd( 6S) 0.00238 0.78820 240 Br 12 S Ryd( 5S) 0.00015 0.39803 241 Br 12 S Ryd( 7S) 0.00000 15.04801 242 Br 12 S Ryd( 8S) 0.00000 103.34812 243 Br 12 S Ryd( 9S) 0.00000 956.83683 244 Br 12 px Cor( 2p) 2.00000 -56.04263 245 Br 12 px Cor( 3p) 1.99990 -6.75188 246 Br 12 px Val( 4p) 1.44158 -0.26079 247 Br 12 px Ryd( 5p) 0.00326 0.44343 248 Br 12 px Ryd( 6p) 0.00006 0.45971 249 Br 12 px Ryd( 7p) 0.00002 2.14881 250 Br 12 px Ryd( 8p) 0.00000 12.12577 251 Br 12 px Ryd( 9p) 0.00000 285.06651 252 Br 12 py Cor( 2p) 2.00000 -56.04151 253 Br 12 py Cor( 3p) 1.99994 -6.74913 254 Br 12 py Val( 4p) 1.68479 -0.27677 255 Br 12 py Ryd( 5p) 0.00253 0.44853 256 Br 12 py Ryd( 6p) 0.00007 0.46336 257 Br 12 py Ryd( 7p) 0.00001 2.06927 258 Br 12 py Ryd( 8p) 0.00000 12.10006 259 Br 12 py Ryd( 9p) 0.00000 285.06320 260 Br 12 pz Cor( 2p) 2.00000 -56.04029 261 Br 12 pz Cor( 3p) 1.99999 -6.74619 262 Br 12 pz Val( 4p) 1.93528 -0.29434 263 Br 12 pz Ryd( 5p) 0.00135 0.43840 264 Br 12 pz Ryd( 6p) 0.00006 0.44214 265 Br 12 pz Ryd( 7p) 0.00001 1.87888 266 Br 12 pz Ryd( 8p) 0.00000 12.04462 267 Br 12 pz Ryd( 9p) 0.00000 285.05379 268 Br 12 dxy Cor( 3d) 1.99976 -2.62611 269 Br 12 dxy Ryd( 4d) 0.00112 1.42912 270 Br 12 dxy Ryd( 5d) 0.00015 1.93128 271 Br 12 dxy Ryd( 6d) 0.00000 6.35489 272 Br 12 dxz Cor( 3d) 1.99995 -2.62301 273 Br 12 dxz Ryd( 4d) 0.00143 0.90336 274 Br 12 dxz Ryd( 5d) 0.00011 1.54210 275 Br 12 dxz Ryd( 6d) 0.00000 6.21941 276 Br 12 dyz Cor( 3d) 1.99997 -2.62009 277 Br 12 dyz Ryd( 4d) 0.00078 0.86725 278 Br 12 dyz Ryd( 5d) 0.00008 1.49796 279 Br 12 dyz Ryd( 6d) 0.00000 6.21032 280 Br 12 dx2y2 Cor( 3d) 1.99991 -2.62622 281 Br 12 dx2y2 Ryd( 4d) 0.00051 1.19192 282 Br 12 dx2y2 Ryd( 5d) 0.00004 1.83502 283 Br 12 dx2y2 Ryd( 6d) 0.00000 6.33272 284 Br 12 dz2 Cor( 3d) 1.99990 -2.61995 285 Br 12 dz2 Ryd( 4d) 0.00042 1.04969 286 Br 12 dz2 Ryd( 5d) 0.00010 1.67164 287 Br 12 dz2 Ryd( 6d) 0.00000 6.25560 288 H 13 S Val( 1S) 0.77341 0.04624 289 H 13 S Ryd( 2S) 0.00114 1.22893 290 H 13 S Ryd( 3S) 0.00017 1.81763 291 H 13 px Ryd( 2p) 0.00009 2.60220 292 H 13 py Ryd( 2p) 0.00037 2.90344 293 H 13 pz Ryd( 2p) 0.00025 1.99204 294 C 14 S Cor( 1S) 1.99896 -10.02973 295 C 14 S Val( 2S) 0.94755 -0.17030 296 C 14 S Ryd( 4S) 0.00112 1.17707 297 C 14 S Ryd( 3S) 0.00021 0.91950 298 C 14 S Ryd( 5S) 0.00001 21.92754 299 C 14 px Val( 2p) 1.08210 -0.05756 300 C 14 px Ryd( 4p) 0.00391 0.99277 301 C 14 px Ryd( 3p) 0.00038 0.53815 302 C 14 px Ryd( 5p) 0.00012 3.37030 303 C 14 py Val( 2p) 1.07704 -0.06272 304 C 14 py Ryd( 4p) 0.00246 0.67117 305 C 14 py Ryd( 3p) 0.00040 0.49233 306 C 14 py Ryd( 5p) 0.00013 3.49839 307 C 14 pz Val( 2p) 1.03631 -0.09373 308 C 14 pz Ryd( 4p) 0.00220 0.58940 309 C 14 pz Ryd( 3p) 0.00037 0.36974 310 C 14 pz Ryd( 5p) 0.00007 3.05841 311 C 14 dxy Ryd( 3d) 0.00063 1.94061 312 C 14 dxy Ryd( 4d) 0.00045 3.37506 313 C 14 dxz Ryd( 3d) 0.00046 1.67561 314 C 14 dxz Ryd( 4d) 0.00026 3.03908 315 C 14 dyz Ryd( 3d) 0.00088 1.84380 316 C 14 dyz Ryd( 4d) 0.00019 3.14360 317 C 14 dx2y2 Ryd( 3d) 0.00101 1.93856 318 C 14 dx2y2 Ryd( 4d) 0.00022 3.24950 319 C 14 dz2 Ryd( 3d) 0.00068 1.68464 320 C 14 dz2 Ryd( 4d) 0.00005 2.99116 321 C 15 S Cor( 1S) 1.99933 -10.02968 322 C 15 S Val( 2S) 1.08276 -0.25245 323 C 15 S Ryd( 4S) 0.00120 0.85956 324 C 15 S Ryd( 3S) 0.00009 0.73596 325 C 15 S Ryd( 5S) 0.00000 23.10953 326 C 15 px Val( 2p) 1.12221 -0.09413 327 C 15 px Ryd( 4p) 0.00125 0.55132 328 C 15 px Ryd( 3p) 0.00021 0.42140 329 C 15 px Ryd( 5p) 0.00011 3.10940 330 C 15 py Val( 2p) 1.17860 -0.09960 331 C 15 py Ryd( 4p) 0.00195 0.56035 332 C 15 py Ryd( 3p) 0.00012 0.35042 333 C 15 py Ryd( 5p) 0.00003 3.04533 334 C 15 pz Val( 2p) 1.20641 -0.10128 335 C 15 pz Ryd( 4p) 0.00113 0.53880 336 C 15 pz Ryd( 3p) 0.00007 0.36379 337 C 15 pz Ryd( 5p) 0.00004 3.04046 338 C 15 dxy Ryd( 3d) 0.00113 1.98185 339 C 15 dxy Ryd( 4d) 0.00007 3.00940 340 C 15 dxz Ryd( 3d) 0.00077 1.80287 341 C 15 dxz Ryd( 4d) 0.00008 2.78497 342 C 15 dyz Ryd( 3d) 0.00085 1.77797 343 C 15 dyz Ryd( 4d) 0.00003 2.80615 344 C 15 dx2y2 Ryd( 3d) 0.00080 1.83464 345 C 15 dx2y2 Ryd( 4d) 0.00012 2.81075 346 C 15 dz2 Ryd( 3d) 0.00126 1.87291 347 C 15 dz2 Ryd( 4d) 0.00003 2.90742 348 H 16 S Val( 1S) 0.78746 0.02601 349 H 16 S Ryd( 2S) 0.00087 0.61354 350 H 16 S Ryd( 3S) 0.00009 2.19139 351 H 16 px Ryd( 2p) 0.00013 2.10887 352 H 16 py Ryd( 2p) 0.00011 1.98297 353 H 16 pz Ryd( 2p) 0.00022 2.69207 354 H 17 S Val( 1S) 0.78839 0.02595 355 H 17 S Ryd( 2S) 0.00085 0.61931 356 H 17 S Ryd( 3S) 0.00009 2.17701 357 H 17 px Ryd( 2p) 0.00011 2.05048 358 H 17 py Ryd( 2p) 0.00023 2.66743 359 H 17 pz Ryd( 2p) 0.00012 2.07159 360 H 18 S Val( 1S) 0.79875 0.03029 361 H 18 S Ryd( 2S) 0.00088 0.77321 362 H 18 S Ryd( 3S) 0.00008 2.02422 363 H 18 px Ryd( 2p) 0.00024 2.52063 364 H 18 py Ryd( 2p) 0.00016 2.19643 365 H 18 pz Ryd( 2p) 0.00015 2.16665 366 H 19 S Val( 1S) 0.80672 0.03991 367 H 19 S Ryd( 2S) 0.00090 1.11488 368 H 19 S Ryd( 3S) 0.00014 1.91694 369 H 19 px Ryd( 2p) 0.00032 2.70459 370 H 19 py Ryd( 2p) 0.00014 2.47243 371 H 19 pz Ryd( 2p) 0.00028 2.19009 372 H 20 S Val( 1S) 0.79138 0.03628 373 H 20 S Ryd( 2S) 0.00084 0.77713 374 H 20 S Ryd( 3S) 0.00009 2.06342 375 H 20 px Ryd( 2p) 0.00023 2.64205 376 H 20 py Ryd( 2p) 0.00014 2.28547 377 H 20 pz Ryd( 2p) 0.00012 2.07001 378 H 21 S Val( 1S) 0.78756 0.03173 379 H 21 S Ryd( 2S) 0.00096 0.71163 380 H 21 S Ryd( 3S) 0.00009 2.16140 381 H 21 px Ryd( 2p) 0.00012 2.18621 382 H 21 py Ryd( 2p) 0.00011 2.12582 383 H 21 pz Ryd( 2p) 0.00021 2.65595 384 H 22 S Val( 1S) 0.79135 0.02455 385 H 22 S Ryd( 2S) 0.00087 0.68681 386 H 22 S Ryd( 3S) 0.00009 2.20145 387 H 22 px Ryd( 2p) 0.00015 2.11479 388 H 22 py Ryd( 2p) 0.00020 2.52438 389 H 22 pz Ryd( 2p) 0.00013 2.25824 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 14 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 C 8 Population inversion found on atom Br 12 Population inversion found on atom C 14 Population inversion found on atom C 15 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.59260 1.99928 4.58190 0.01141 6.59260 C 2 -0.04735 1.99891 4.02859 0.01985 6.04735 C 3 -0.03348 1.99896 4.01359 0.02093 6.03348 C 4 -0.22111 1.99884 4.20125 0.02102 6.22111 C 5 -0.09152 1.99857 4.06564 0.02731 6.09152 C 6 -0.23573 1.99893 4.21458 0.02223 6.23573 C 7 -0.18015 1.99915 4.16111 0.01990 6.18015 C 8 -0.19862 1.99905 4.18178 0.01779 6.19862 H 9 0.20724 0.00000 0.79125 0.00151 0.79276 H 10 0.20916 0.00000 0.78941 0.00142 0.79084 H 11 0.22204 0.00000 0.77635 0.00161 0.77796 Br 12 0.05847 27.99908 6.92779 0.01466 34.94153 H 13 0.22458 0.00000 0.77341 0.00201 0.77542 C 14 -0.15818 1.99896 4.14300 0.01622 6.15818 C 15 -0.60067 1.99933 4.58998 0.01135 6.60067 H 16 0.21113 0.00000 0.78746 0.00141 0.78887 H 17 0.21021 0.00000 0.78839 0.00140 0.78979 H 18 0.19974 0.00000 0.79875 0.00150 0.80026 H 19 0.19150 0.00000 0.80672 0.00178 0.80850 H 20 0.20720 0.00000 0.79138 0.00142 0.79280 H 21 0.21094 0.00000 0.78756 0.00150 0.78906 H 22 0.20721 0.00000 0.79135 0.00145 0.79279 ======================================================================= * Total * 0.00000 47.98907 57.79124 0.21969 106.00000 Natural Population -------------------------------------------------------- Core 47.98907 ( 99.9772% of 48) Valence 57.79124 ( 99.6401% of 58) Natural Minimal Basis 105.78031 ( 99.7927% of 106) Natural Rydberg Basis 0.21969 ( 0.2073% of 106) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.08)2p( 3.51)3d( 0.01) C 2 [core]2S( 0.88)2p( 3.14)4p( 0.01) C 3 [core]2S( 0.88)2p( 3.14)4p( 0.01) C 4 [core]2S( 0.93)2p( 3.27)4p( 0.01) C 5 [core]2S( 0.95)2p( 3.12)3d( 0.01)4p( 0.01) C 6 [core]2S( 0.94)2p( 3.27)4p( 0.01) C 7 [core]2S( 0.95)2p( 3.22)4p( 0.01) C 8 [core]2S( 0.94)2p( 3.25)4p( 0.01) H 9 1S( 0.79) H 10 1S( 0.79) H 11 1S( 0.78) Br 12 [core]4S( 1.87)4p( 5.06)5p( 0.01) H 13 1S( 0.77) C 14 [core]2S( 0.95)2p( 3.20)4p( 0.01) C 15 [core]2S( 1.08)2p( 3.51) H 16 1S( 0.79) H 17 1S( 0.79) H 18 1S( 0.80) H 19 1S( 0.81) H 20 1S( 0.79) H 21 1S( 0.79) H 22 1S( 0.79) 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) 1.90 102.38947 3.61053 24 23 0 6 3 4 0.44 2(2) 1.90 102.38947 3.61053 24 23 0 6 3 4 0.44 3(1) 1.80 102.38947 3.61053 24 23 0 6 3 4 0.44 4(2) 1.80 102.38947 3.61053 24 23 0 6 3 4 0.44 5(1) 1.70 102.38947 3.61053 24 23 0 6 3 4 0.44 6(2) 1.70 102.38947 3.61053 24 23 0 6 3 4 0.44 7(1) 1.60 104.28198 1.71802 24 26 0 3 0 4 0.42 8(2) 1.60 103.67476 2.32524 24 25 0 4 1 4 0.42 9(3) 1.60 104.29277 1.70723 24 26 0 3 0 4 0.44 10(4) 1.60 103.67476 2.32524 24 25 0 4 1 4 0.42 11(5) 1.60 104.29277 1.70723 24 26 0 3 0 4 0.44 12(6) 1.60 103.67476 2.32524 24 25 0 4 1 4 0.42 13(7) 1.60 104.29277 1.70723 24 26 0 3 0 4 0.44 14(8) 1.60 103.67476 2.32524 24 25 0 4 1 4 0.42 15(9) 1.60 104.29277 1.70723 24 26 0 3 0 4 0.44 16(1) 1.50 104.29277 1.70723 24 26 0 3 0 4 0.44 17(2) 1.50 103.67476 2.32524 24 25 0 4 1 4 0.42 18(3) 1.50 104.29277 1.70723 24 26 0 3 0 4 0.44 19(4) 1.50 103.67476 2.32524 24 25 0 4 1 4 0.42 20(5) 1.50 104.29277 1.70723 24 26 0 3 0 4 0.44 21(6) 1.50 103.67476 2.32524 24 25 0 4 1 4 0.42 22(7) 1.50 104.29277 1.70723 24 26 0 3 0 4 0.44 23(8) 1.50 103.67476 2.32524 24 25 0 4 1 4 0.42 24(9) 1.50 104.29277 1.70723 24 26 0 3 0 4 0.44 25(1) 1.60 104.29277 1.70723 24 26 0 3 0 4 0.44 ----------------------------------------------------------------------------- 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 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 14 -------------------------------------------------------- Core 47.98908 ( 99.977% of 48) Valence Lewis 56.30368 ( 97.075% of 58) ================== ============================ Total Lewis 104.29277 ( 98.389% of 106) ----------------------------------------------------- Valence non-Lewis 1.56355 ( 1.475% of 106) Rydberg non-Lewis 0.14368 ( 0.136% of 106) ================== ============================ Total non-Lewis 1.70723 ( 1.611% of 106) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97758) BD ( 1) C 1 - C 2 ( 49.38%) 0.7027* C 1 s( 30.27%)p 2.30( 69.62%)d 0.00( 0.11%) 0.0003 0.5501 0.0129 -0.0015 0.0003 0.5672 -0.0011 -0.0119 0.0001 -0.4712 0.0086 0.0061 -0.0005 -0.3900 0.0024 0.0075 -0.0003 -0.0210 0.0001 -0.0186 0.0009 0.0151 -0.0006 0.0046 -0.0006 -0.0062 0.0004 ( 50.62%) 0.7115* C 2 s( 30.59%)p 2.27( 69.36%)d 0.00( 0.05%) -0.0001 0.5530 -0.0068 -0.0017 -0.0001 -0.5752 0.0045 0.0053 0.0023 0.4619 0.0043 -0.0069 -0.0018 0.3863 -0.0059 -0.0051 -0.0007 -0.0036 -0.0116 -0.0103 -0.0040 0.0106 0.0012 0.0007 0.0014 -0.0102 0.0041 2. (1.98655) BD ( 1) C 1 - H 20 ( 60.35%) 0.7769* C 1 s( 23.93%)p 3.18( 75.99%)d 0.00( 0.08%) 0.0001 -0.4892 0.0005 -0.0009 0.0001 0.7252 -0.0013 0.0032 -0.0007 0.4496 0.0159 -0.0021 0.0009 -0.1775 0.0073 -0.0035 0.0003 -0.0230 -0.0026 0.0061 0.0013 0.0041 0.0015 -0.0064 -0.0026 0.0140 0.0007 ( 39.65%) 0.6297* H 20 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0012 -0.0002 -0.0130 -0.0076 0.0033 3. (1.98173) BD ( 1) C 1 - H 21 ( 60.53%) 0.7780* C 1 s( 23.02%)p 3.34( 76.89%)d 0.00( 0.09%) -0.0001 0.4797 -0.0065 0.0002 0.0001 0.3149 0.0170 0.0001 0.0002 0.3122 -0.0030 0.0012 -0.0011 0.7562 -0.0032 0.0062 0.0004 0.0062 0.0023 0.0188 0.0012 0.0156 0.0004 0.0035 -0.0014 0.0165 0.0024 ( 39.47%) 0.6283* H 21 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0016 0.0001 -0.0054 -0.0055 -0.0128 4. (1.97584) BD ( 1) C 1 - H 22 ( 60.28%) 0.7764* C 1 s( 22.75%)p 3.39( 77.15%)d 0.00( 0.10%) -0.0001 0.4770 -0.0040 0.0006 -0.0002 -0.2271 0.0127 -0.0052 0.0000 0.6905 -0.0026 0.0015 -0.0000 -0.4929 -0.0094 -0.0031 -0.0015 -0.0077 -0.0013 0.0052 0.0028 -0.0262 -0.0008 -0.0140 -0.0013 0.0017 -0.0008 ( 39.72%) 0.6303* H 22 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0018 -0.0000 0.0052 -0.0121 0.0080 5. (1.96624) BD ( 1) C 2 - C 3 ( 49.11%) 0.7008* C 2 s( 31.08%)p 2.22( 68.85%)d 0.00( 0.08%) -0.0000 0.5574 -0.0068 0.0006 0.0005 0.7568 0.0125 -0.0082 -0.0040 0.3327 0.0042 -0.0029 -0.0021 -0.0696 -0.0017 0.0009 0.0003 0.0113 0.0069 -0.0080 0.0020 0.0031 -0.0051 0.0146 0.0060 -0.0156 -0.0006 ( 50.89%) 0.7133* C 3 s( 32.54%)p 2.07( 67.41%)d 0.00( 0.05%) 0.0000 0.5705 -0.0031 0.0009 -0.0002 -0.7507 -0.0152 0.0050 0.0035 -0.3233 -0.0109 0.0021 0.0012 0.0753 -0.0004 -0.0003 -0.0007 0.0059 0.0097 -0.0027 -0.0020 -0.0015 -0.0004 0.0068 0.0099 -0.0137 -0.0027 6. (1.97830) BD ( 1) C 2 - C 14 ( 51.00%) 0.7141* C 2 s( 37.95%)p 1.63( 61.99%)d 0.00( 0.06%) 0.0001 0.6159 0.0132 0.0008 -0.0002 -0.1445 0.0109 -0.0002 -0.0002 -0.7462 0.0119 0.0049 -0.0022 -0.2046 0.0092 0.0046 -0.0018 0.0016 0.0051 0.0011 0.0035 0.0139 0.0043 -0.0122 -0.0105 -0.0091 -0.0010 ( 49.00%) 0.7000* C 14 s( 39.61%)p 1.52( 60.28%)d 0.00( 0.11%) 0.0002 0.6293 -0.0098 0.0013 0.0011 0.1507 -0.0027 -0.0036 -0.0021 0.6569 -0.0120 -0.0115 0.0026 0.3850 -0.0017 -0.0033 0.0025 0.0066 0.0013 0.0013 0.0024 0.0240 0.0009 -0.0185 -0.0053 -0.0103 0.0015 7. (1.91055) BD ( 2) C 2 - C 14 ( 50.70%) 0.7121* C 2 s( 0.30%)p99.99( 99.65%)d 0.17( 0.05%) -0.0000 -0.0543 -0.0049 -0.0021 0.0001 0.2735 0.0014 0.0010 0.0013 -0.3436 -0.0136 -0.0095 -0.0020 0.8961 0.0108 0.0157 0.0066 -0.0078 -0.0003 -0.0034 -0.0016 -0.0123 -0.0060 -0.0069 -0.0030 -0.0125 -0.0047 ( 49.30%) 0.7021* C 14 s( 0.31%)p99.99( 99.62%)d 0.22( 0.07%) -0.0002 -0.0557 0.0028 -0.0007 -0.0002 0.2612 0.0078 0.0012 0.0013 -0.4917 -0.0091 -0.0057 -0.0029 0.8279 0.0178 0.0154 0.0040 0.0033 -0.0002 0.0082 -0.0003 0.0126 0.0025 0.0141 0.0008 0.0159 0.0010 8. (1.96137) BD ( 1) C 3 - C 4 ( 50.38%) 0.7098* C 3 s( 33.55%)p 1.98( 66.39%)d 0.00( 0.06%) 0.0000 0.5792 0.0012 -0.0008 0.0000 0.6534 0.0039 -0.0051 0.0001 -0.4839 0.0154 0.0058 -0.0002 0.0493 -0.0075 -0.0016 0.0011 -0.0051 -0.0152 0.0008 0.0024 -0.0032 0.0005 0.0039 0.0041 -0.0178 -0.0027 ( 49.62%) 0.7044* C 4 s( 35.64%)p 1.80( 64.23%)d 0.00( 0.13%) -0.0002 0.5969 0.0033 -0.0037 0.0020 -0.6640 0.0146 0.0093 -0.0007 0.4426 0.0188 -0.0072 0.0032 -0.0692 -0.0057 0.0012 -0.0006 -0.0226 -0.0062 0.0035 0.0010 -0.0073 0.0026 0.0003 0.0043 -0.0260 0.0048 9. (1.97119) BD ( 1) C 3 - C 8 ( 50.90%) 0.7135* C 3 s( 33.81%)p 1.96( 66.11%)d 0.00( 0.08%) -0.0000 0.5814 0.0042 -0.0003 0.0002 0.0858 0.0140 0.0004 0.0003 0.8008 -0.0070 -0.0052 -0.0005 -0.1101 0.0056 0.0016 -0.0006 0.0030 0.0031 -0.0029 0.0001 -0.0060 -0.0032 -0.0083 -0.0156 -0.0196 -0.0016 ( 49.10%) 0.7007* C 8 s( 35.69%)p 1.80( 64.21%)d 0.00( 0.11%) 0.0001 0.5974 0.0030 0.0001 0.0014 -0.1252 0.0242 0.0008 0.0024 -0.7781 0.0037 0.0133 -0.0017 0.1420 -0.0004 -0.0021 0.0003 -0.0011 0.0045 -0.0012 0.0000 -0.0092 -0.0006 -0.0159 -0.0100 -0.0243 0.0042 10. (1.63263) BD ( 2) C 3 - C 8 ( 49.03%) 0.7002* C 3 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 -0.0075 -0.0045 0.0005 0.0007 0.0341 -0.0025 0.0015 0.0002 0.1380 0.0059 0.0024 0.0004 0.9896 -0.0017 0.0109 0.0044 -0.0003 0.0016 0.0091 0.0031 0.0102 0.0084 0.0005 -0.0021 -0.0015 -0.0030 ( 50.97%) 0.7140* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0000 -0.0040 -0.0020 -0.0006 0.0000 0.0343 0.0015 0.0033 0.0008 0.1711 0.0019 0.0015 0.0013 0.9843 0.0095 0.0159 0.0032 0.0003 0.0001 0.0088 -0.0003 -0.0145 -0.0036 0.0037 0.0002 0.0042 0.0006 11. (1.97870) BD ( 1) C 4 - C 5 ( 49.98%) 0.7070* C 4 s( 35.69%)p 1.80( 64.19%)d 0.00( 0.12%) -0.0000 0.5969 0.0240 0.0023 -0.0001 0.7404 -0.0301 -0.0066 -0.0003 0.2920 0.0303 -0.0069 0.0016 -0.0802 -0.0028 0.0016 -0.0006 0.0196 0.0044 -0.0057 -0.0010 -0.0065 0.0019 0.0097 0.0085 -0.0243 0.0025 ( 50.02%) 0.7072* C 5 s( 39.55%)p 1.53( 60.36%)d 0.00( 0.09%) 0.0000 0.6288 -0.0117 0.0024 0.0006 -0.6812 0.0014 -0.0081 -0.0045 -0.3627 0.0260 -0.0024 0.0025 0.0850 -0.0051 0.0006 -0.0002 0.0021 0.0126 -0.0021 -0.0027 -0.0041 0.0001 0.0138 0.0083 -0.0210 -0.0031 12. (1.69296) BD ( 2) C 4 - C 5 ( 47.48%) 0.6891* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0049 0.0004 0.0007 0.0004 0.0279 0.0010 -0.0013 0.0004 0.1884 0.0038 0.0025 0.0004 0.9813 -0.0007 0.0186 0.0005 -0.0002 0.0025 0.0098 0.0054 0.0147 0.0028 -0.0034 0.0005 -0.0056 -0.0014 ( 52.52%) 0.7247* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 -0.0012 -0.0006 -0.0004 -0.0001 0.0284 -0.0006 -0.0002 0.0003 0.1752 -0.0006 -0.0030 0.0008 0.9838 -0.0028 -0.0173 0.0040 -0.0005 -0.0023 -0.0024 -0.0133 -0.0063 0.0026 0.0013 -0.0008 0.0019 0.0002 13. (1.97619) BD ( 1) C 4 - H 13 ( 61.32%) 0.7831* C 4 s( 28.55%)p 2.50( 71.40%)d 0.00( 0.05%) 0.0004 -0.5339 0.0200 -0.0012 0.0018 0.0869 -0.0019 -0.0008 -0.0005 0.8254 0.0106 -0.0004 -0.0025 -0.1583 -0.0001 -0.0013 0.0004 -0.0067 0.0009 0.0011 -0.0002 0.0064 0.0029 0.0129 0.0105 0.0108 0.0006 ( 38.68%) 0.6219* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0024 -0.0009 -0.0022 -0.0191 0.0043 14. (1.97907) BD ( 1) C 5 - C 6 ( 50.29%) 0.7092* C 5 s( 39.29%)p 1.54( 60.62%)d 0.00( 0.09%) 0.0000 0.6267 -0.0140 0.0002 -0.0003 0.1630 -0.0252 -0.0006 -0.0049 0.7483 -0.0111 0.0070 0.0035 -0.1373 0.0028 -0.0012 -0.0005 -0.0058 0.0065 0.0004 -0.0010 -0.0078 -0.0035 -0.0119 -0.0135 -0.0199 -0.0026 ( 49.71%) 0.7050* C 6 s( 35.32%)p 1.83( 64.55%)d 0.00( 0.13%) 0.0000 0.5941 -0.0158 0.0042 0.0001 -0.0625 -0.0373 0.0058 -0.0024 -0.7888 0.0226 0.0109 -0.0001 0.1314 -0.0024 -0.0022 0.0001 0.0108 -0.0017 -0.0028 0.0009 -0.0113 -0.0000 -0.0201 -0.0081 -0.0243 0.0039 15. (1.98366) BD ( 1) C 5 -Br 12 ( 49.20%) 0.7014* C 5 s( 20.99%)p 3.75( 78.60%)d 0.02( 0.41%) -0.0001 0.4571 0.0304 -0.0042 -0.0005 0.7105 0.0195 0.0075 -0.0054 -0.5244 -0.0168 -0.0051 0.0041 0.0735 0.0027 0.0006 -0.0005 -0.0436 -0.0022 0.0050 0.0010 -0.0093 0.0031 0.0147 0.0001 -0.0423 0.0095 ( 50.80%) 0.7127*Br 12 s( 13.41%)p 6.44( 86.43%)d 0.01( 0.16%) 0.0000 0.0000 0.0002 0.3634 -0.0456 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0002 -0.7443 0.0485 -0.0021 -0.0013 -0.0003 0.0000 0.0000 0.0001 0.5487 -0.0361 0.0020 0.0007 0.0002 -0.0000 -0.0000 -0.0000 -0.0751 0.0049 -0.0002 -0.0002 -0.0000 0.0000 -0.0000 -0.0310 0.0115 -0.0008 0.0000 0.0043 -0.0015 0.0002 0.0000 -0.0028 0.0015 -0.0000 0.0000 0.0096 -0.0034 0.0003 0.0000 -0.0174 0.0076 -0.0003 16. (1.96845) BD ( 1) C 6 - C 7 ( 50.48%) 0.7105* C 6 s( 35.52%)p 1.81( 64.33%)d 0.00( 0.14%) -0.0003 0.5959 -0.0124 -0.0053 0.0004 -0.6314 -0.0129 0.0126 -0.0026 0.4890 -0.0428 -0.0027 0.0002 -0.0578 0.0074 -0.0000 0.0001 -0.0193 -0.0065 0.0006 0.0016 -0.0044 0.0020 0.0148 -0.0008 -0.0266 0.0065 ( 49.52%) 0.7037* C 7 s( 35.59%)p 1.81( 64.31%)d 0.00( 0.10%) 0.0001 0.5964 -0.0121 -0.0013 -0.0005 0.6643 -0.0390 0.0081 -0.0005 -0.4446 -0.0221 -0.0117 -0.0022 0.0441 0.0053 0.0016 0.0005 -0.0156 -0.0108 0.0008 0.0017 -0.0065 0.0021 -0.0008 0.0049 -0.0240 0.0024 17. (1.66317) BD ( 2) C 6 - C 7 ( 50.69%) 0.7119* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0007 -0.0005 -0.0002 -0.0002 0.0358 0.0005 0.0008 0.0000 0.1619 0.0033 0.0030 0.0002 0.9856 0.0188 0.0179 0.0011 -0.0026 -0.0008 -0.0169 -0.0044 -0.0025 0.0033 -0.0000 -0.0009 0.0021 -0.0008 ( 49.31%) 0.7022* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0009 0.0001 -0.0009 0.0001 0.0423 0.0007 -0.0010 0.0003 0.1621 0.0027 -0.0034 0.0002 0.9854 0.0166 -0.0183 0.0019 0.0003 0.0004 0.0043 0.0051 -0.0139 -0.0054 0.0028 0.0009 0.0037 0.0012 18. (1.97786) BD ( 1) C 6 - H 11 ( 61.18%) 0.7822* C 6 s( 29.03%)p 2.44( 70.93%)d 0.00( 0.05%) -0.0004 0.5384 0.0214 0.0013 -0.0005 0.7704 0.0161 -0.0005 -0.0025 0.3296 -0.0011 0.0010 0.0001 -0.0826 -0.0003 -0.0001 0.0001 0.0139 0.0049 -0.0029 -0.0013 -0.0017 0.0006 0.0092 0.0080 -0.0093 -0.0020 ( 38.82%) 0.6230* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0012 0.0011 -0.0180 -0.0082 0.0019 19. (1.97806) BD ( 1) C 7 - C 8 ( 49.86%) 0.7061* C 7 s( 36.16%)p 1.76( 63.73%)d 0.00( 0.12%) 0.0001 0.6012 -0.0123 -0.0002 0.0003 -0.7384 0.0320 -0.0094 0.0003 -0.2891 -0.0315 -0.0089 -0.0024 0.0787 0.0041 0.0021 0.0003 0.0167 0.0068 -0.0050 -0.0012 -0.0067 0.0020 0.0073 0.0088 -0.0248 0.0030 ( 50.14%) 0.7081* C 8 s( 35.82%)p 1.79( 64.07%)d 0.00( 0.10%) 0.0000 0.5982 0.0177 -0.0007 0.0001 0.7241 -0.0003 -0.0104 0.0011 0.3286 -0.0442 -0.0002 -0.0009 -0.0798 0.0067 0.0003 0.0002 0.0070 0.0090 -0.0039 -0.0011 -0.0048 0.0018 0.0150 0.0063 -0.0243 0.0042 20. (1.97797) BD ( 1) C 7 - H 10 ( 60.48%) 0.7777* C 7 s( 28.13%)p 2.55( 71.83%)d 0.00( 0.04%) -0.0004 0.5300 0.0202 0.0015 0.0002 0.0904 0.0036 -0.0005 0.0002 0.8306 0.0155 -0.0022 -0.0014 -0.1410 -0.0027 0.0003 0.0003 0.0008 0.0033 0.0002 -0.0005 -0.0047 -0.0030 -0.0154 -0.0104 -0.0068 -0.0037 ( 39.52%) 0.6286* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 0.0010 -0.0017 -0.0201 0.0034 21. (1.97787) BD ( 1) C 8 - H 9 ( 60.41%) 0.7773* C 8 s( 28.35%)p 2.53( 71.61%)d 0.00( 0.04%) 0.0004 -0.5322 0.0168 -0.0007 0.0013 0.6756 0.0118 -0.0005 -0.0027 -0.5056 -0.0019 -0.0018 0.0011 0.0622 -0.0005 0.0009 0.0001 0.0116 0.0114 -0.0014 -0.0013 0.0012 0.0004 -0.0062 -0.0017 0.0095 0.0031 ( 39.59%) 0.6292* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 -0.0008 -0.0165 0.0127 -0.0015 22. (1.98601) BD ( 1) C 14 - C 15 ( 49.83%) 0.7059* C 14 s( 33.33%)p 2.00( 66.59%)d 0.00( 0.08%) -0.0001 0.5772 -0.0138 -0.0029 -0.0009 -0.7080 0.0014 0.0119 0.0027 -0.4036 0.0290 0.0048 0.0023 0.0227 0.0125 -0.0013 0.0004 0.0128 0.0050 -0.0081 0.0046 0.0068 -0.0064 0.0116 0.0017 -0.0163 0.0024 ( 50.17%) 0.7083* C 15 s( 30.54%)p 2.27( 69.37%)d 0.00( 0.10%) 0.0003 0.5520 0.0257 0.0005 -0.0003 0.7075 -0.0166 -0.0119 0.0015 0.4389 -0.0017 -0.0064 0.0004 -0.0042 0.0045 0.0006 -0.0002 0.0237 -0.0005 -0.0003 -0.0003 -0.0003 0.0003 0.0123 -0.0003 -0.0155 0.0002 23. (1.97030) BD ( 1) C 14 - H 19 ( 59.56%) 0.7718* C 14 s( 26.70%)p 2.74( 73.24%)d 0.00( 0.06%) -0.0005 0.5163 0.0215 0.0013 -0.0004 0.6370 0.0099 -0.0017 -0.0033 -0.4025 0.0011 -0.0034 -0.0001 -0.4054 -0.0009 -0.0037 0.0008 -0.0127 -0.0060 -0.0146 -0.0046 0.0056 0.0034 0.0122 0.0004 -0.0044 0.0002 ( 40.44%) 0.6359* H 19 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0022 0.0005 -0.0174 0.0071 0.0100 24. (1.97584) BD ( 1) C 15 - H 16 ( 60.46%) 0.7776* C 15 s( 22.68%)p 3.40( 77.22%)d 0.00( 0.10%) 0.0001 -0.4762 0.0089 -0.0011 -0.0003 0.2948 -0.0101 0.0030 -0.0006 0.1300 -0.0030 -0.0001 -0.0007 0.8174 0.0098 0.0049 0.0003 -0.0034 0.0017 -0.0135 -0.0017 -0.0065 -0.0003 -0.0030 0.0013 -0.0265 -0.0005 ( 39.54%) 0.6288* H 16 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0013 0.0000 -0.0057 -0.0029 -0.0140 25. (1.97679) BD ( 1) C 15 - H 17 ( 60.42%) 0.7773* C 15 s( 22.67%)p 3.41( 77.23%)d 0.00( 0.09%) 0.0001 -0.4761 0.0086 -0.0005 -0.0002 -0.1233 -0.0142 0.0004 -0.0005 0.7926 0.0035 0.0047 -0.0004 -0.3586 -0.0009 -0.0036 -0.0002 0.0088 0.0008 -0.0045 0.0001 0.0199 0.0000 0.0188 0.0023 0.0095 -0.0018 ( 39.58%) 0.6292* H 17 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0012 -0.0000 0.0012 -0.0141 0.0060 26. (1.98803) BD ( 1) C 15 - H 18 ( 60.06%) 0.7750* C 15 s( 24.16%)p 3.14( 75.76%)d 0.00( 0.08%) 0.0000 -0.4915 0.0060 0.0018 0.0002 0.6285 -0.0066 0.0026 -0.0007 -0.4005 -0.0143 0.0035 -0.0008 -0.4492 -0.0054 0.0010 -0.0004 0.0170 0.0022 0.0173 0.0024 -0.0135 -0.0007 -0.0045 -0.0014 0.0024 0.0000 ( 39.94%) 0.6320* H 18 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0015 -0.0002 -0.0119 0.0066 0.0080 27. (1.99928) CR ( 1) C 1 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 0.0002 -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 28. (1.99891) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0001 -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 29. (1.99896) CR ( 1) C 3 s(100.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 30. (1.99885) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -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 31. (1.99858) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0000 0.0001 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 32. (1.99893) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 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 0.0000 0.0000 -0.0000 0.0000 33. (1.99915) CR ( 1) C 7 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 0.0004 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 34. (1.99906) CR ( 1) C 8 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 0.0003 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 35. (2.00000) CR ( 1)Br 12 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 36. (2.00000) CR ( 2)Br 12 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 37. (1.99977) CR ( 3)Br 12 s(100.00%)p 0.00( 0.00%) -0.0000 -0.0000 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0000 0.0000 -0.0000 0.0000 -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 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -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. (2.00000) CR ( 4)Br 12 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 39. (1.99990) CR ( 5)Br 12 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0001 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 -0.0002 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 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -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. (2.00000) CR ( 6)Br 12 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 41. (1.99994) CR ( 7)Br 12 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -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 42. (2.00000) CR ( 8)Br 12 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 43. (1.99999) CR ( 9)Br 12 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 44. (1.99976) CR (10)Br 12 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 -0.0001 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 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 45. (1.99995) CR (11)Br 12 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 -0.0003 -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 46. (1.99997) CR (12)Br 12 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 0.0002 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 1.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 47. (1.99991) CR (13)Br 12 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 -0.0001 -0.0000 0.0000 0.0000 0.0000 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 -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 48. (1.99990) CR (14)Br 12 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 -0.0001 -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 1.0000 0.0000 -0.0000 0.0000 49. (1.99897) CR ( 1) C 14 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 -0.0004 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 50. (1.99933) CR ( 1) C 15 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 -0.0000 -0.0000 -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. (1.99344) LP ( 1)Br 12 s( 86.77%)p 0.15( 13.22%)d 0.00( 0.00%) -0.0000 -0.0000 -0.0003 0.9315 0.0092 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0002 0.2917 -0.0093 0.0013 -0.0019 0.0003 0.0000 0.0000 -0.0001 -0.2147 0.0069 -0.0011 0.0015 -0.0002 -0.0000 -0.0000 0.0000 0.0294 -0.0010 0.0001 -0.0002 0.0000 0.0000 0.0001 0.0045 -0.0007 0.0002 -0.0000 -0.0007 0.0000 -0.0000 0.0000 0.0001 -0.0003 -0.0000 -0.0000 -0.0014 0.0002 -0.0000 0.0000 0.0016 -0.0012 0.0000 52. (1.97701) LP ( 2)Br 12 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 -0.0002 0.0003 0.0002 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5964 0.0099 -0.0003 -0.0003 0.0000 -0.0000 0.0000 -0.0001 0.7893 0.0134 -0.0004 -0.0004 0.0001 -0.0000 -0.0000 0.0000 -0.1448 -0.0024 0.0000 0.0001 -0.0000 0.0000 0.0001 -0.0021 0.0003 0.0002 -0.0000 0.0005 -0.0001 -0.0000 0.0000 -0.0012 0.0002 0.0001 0.0002 -0.0071 0.0012 0.0007 -0.0000 0.0001 -0.0001 -0.0000 53. (1.94034) LP ( 3)Br 12 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0217 0.0004 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.1645 0.0026 -0.0003 0.0001 -0.0001 0.0000 0.0000 0.0000 0.9860 0.0157 -0.0017 0.0007 -0.0003 0.0000 0.0000 -0.0010 0.0001 0.0001 0.0003 -0.0065 0.0006 0.0005 -0.0002 0.0047 -0.0005 -0.0003 0.0000 -0.0009 0.0001 0.0001 0.0001 -0.0011 0.0001 0.0001 54. (0.00267) RY*( 1) C 1 s( 0.27%)p99.99( 97.12%)d 9.88( 2.62%) 0.0000 -0.0042 0.0512 -0.0029 -0.0026 -0.0153 0.6699 -0.0056 -0.0231 -0.0095 0.6969 0.0234 -0.0116 0.0006 0.1870 -0.0089 -0.0033 -0.0107 -0.0357 0.0155 0.0523 0.0501 0.0446 -0.1053 -0.0676 0.0136 0.0385 55. (0.00091) RY*( 2) C 1 s( 2.32%)p26.41( 61.36%)d15.63( 36.31%) 0.0000 0.0026 0.1425 0.0540 -0.0034 0.0047 -0.3196 -0.0756 0.0210 -0.0020 0.4455 -0.0109 0.0286 0.0164 -0.5191 -0.0937 -0.1657 -0.1284 -0.1367 0.2464 -0.0183 -0.2825 -0.0377 -0.0064 -0.0709 -0.4250 -0.0013 56. (0.00075) RY*( 3) C 1 s( 19.24%)p 3.64( 70.02%)d 0.56( 10.73%) 0.0000 0.0133 0.4161 0.1378 -0.0091 -0.0063 -0.5012 0.1481 0.0963 0.0135 0.2908 0.1034 -0.1592 0.0031 0.5380 0.0515 -0.0694 0.2320 -0.0974 -0.0119 -0.0099 0.0452 0.0204 -0.1304 0.1350 0.0647 0.0438 57. (0.00036) RY*( 4) C 1 s( 13.12%)p 1.98( 25.94%)d 4.64( 60.93%) -0.0000 -0.0015 0.2723 -0.2377 0.0246 0.0156 0.2410 -0.0366 0.2393 -0.0206 -0.2304 -0.1887 -0.1224 -0.0087 -0.0751 -0.1376 -0.1171 0.2848 -0.1985 0.4187 -0.2575 -0.2880 0.1780 -0.2385 0.1242 0.2112 -0.1248 58. (0.00023) RY*( 5) C 1 s( 0.88%)p22.23( 19.51%)d90.68( 79.61%) 0.0000 -0.0000 -0.0354 0.0820 -0.0284 -0.0078 -0.0480 -0.2884 -0.0726 -0.0030 0.0221 -0.2612 0.1070 0.0065 -0.0113 -0.1346 0.0763 -0.2173 0.0763 0.0384 -0.0047 0.2636 -0.3153 -0.5714 0.4933 -0.0237 -0.0481 59. (0.00020) RY*( 6) C 1 s( 0.27%)p99.99( 61.68%)d99.99( 38.05%) -0.0000 -0.0055 -0.0324 0.0372 0.0156 0.0128 0.1921 0.3413 -0.0445 0.0009 -0.1675 0.6163 -0.1025 -0.0060 -0.1988 -0.0002 -0.0575 0.2878 -0.1877 -0.0168 0.0598 0.1216 -0.2435 -0.2471 0.2084 -0.2761 0.0611 60. (0.00009) RY*( 7) C 1 s( 13.30%)p 2.02( 26.82%)d 4.50( 59.88%) 61. (0.00005) RY*( 8) C 1 s( 63.03%)p 0.36( 22.52%)d 0.23( 14.45%) 62. (0.00003) RY*( 9) C 1 s( 38.45%)p 1.29( 49.48%)d 0.31( 12.06%) 63. (0.00002) RY*(10) C 1 s( 4.81%)p11.88( 57.11%)d 7.92( 38.09%) 64. (0.00002) RY*(11) C 1 s( 3.60%)p15.26( 54.88%)d11.55( 41.53%) 65. (0.00001) RY*(12) C 1 s( 1.55%)p48.78( 75.50%)d14.83( 22.96%) 66. (0.00001) RY*(13) C 1 s( 6.19%)p 4.30( 26.63%)d10.86( 67.18%) 67. (0.00000) RY*(14) C 1 s( 9.10%)p 2.48( 22.54%)d 7.51( 68.36%) 68. (0.00001) RY*(15) C 1 s( 10.71%)p 1.28( 13.76%)d 7.05( 75.53%) 69. (0.00000) RY*(16) C 1 s( 6.08%)p 2.66( 16.17%)d12.79( 77.75%) 70. (0.00000) RY*(17) C 1 s( 94.47%)p 0.05( 4.82%)d 0.01( 0.71%) 71. (0.00000) RY*(18) C 1 s( 1.86%)p18.86( 35.06%)d33.95( 63.09%) 72. (0.00000) RY*(19) C 1 s( 2.44%)p12.42( 30.25%)d27.63( 67.31%) 73. (0.00000) RY*(20) C 1 s( 4.40%)p 2.40( 10.55%)d19.35( 85.05%) 74. (0.00001) RY*(21) C 1 s( 2.05%)p43.90( 89.98%)d 3.89( 7.97%) 75. (0.00001) RY*(22) C 1 s( 1.90%)p15.09( 28.65%)d36.58( 69.46%) 76. (0.00568) RY*( 1) C 2 s( 0.29%)p99.99( 93.49%)d21.30( 6.22%) -0.0000 0.0071 0.0480 0.0238 -0.0005 0.0110 -0.7917 0.0414 -0.0012 -0.0039 0.5439 -0.0056 -0.0270 0.0089 -0.0909 -0.0216 -0.0287 0.0539 -0.1829 0.0610 -0.0691 -0.0151 0.1104 0.0106 0.0199 0.0417 0.0516 77. (0.00520) RY*( 2) C 2 s( 1.56%)p57.30( 89.54%)d 5.69( 8.89%) 0.0000 -0.0183 0.1182 -0.0360 -0.0056 -0.0012 0.4882 -0.0686 0.0275 -0.0003 0.7665 0.0402 0.0003 0.0140 -0.2413 0.0567 -0.0301 -0.0738 0.1949 -0.0292 0.0573 0.0793 -0.0937 0.0414 0.1556 0.0127 -0.0136 78. (0.00198) RY*( 3) C 2 s( 1.80%)p48.47( 87.11%)d 6.17( 11.09%) 0.0000 -0.0024 0.1333 0.0115 0.0077 -0.0046 0.0054 -0.1534 0.0441 0.0152 0.2158 -0.0139 -0.1365 -0.0064 0.8824 0.0346 0.0105 -0.1530 -0.0156 -0.1420 0.0352 -0.1372 -0.1000 -0.0472 0.0226 -0.0160 -0.1845 79. (0.00109) RY*( 4) C 2 s( 13.87%)p 1.71( 23.77%)d 4.50( 62.36%) 0.0000 0.0080 0.3671 0.0620 -0.0040 0.0022 -0.1154 -0.0127 -0.0009 0.0144 -0.0918 0.3151 -0.1582 0.0106 -0.0479 0.2325 -0.1865 -0.3454 0.3883 0.1508 0.1577 0.0421 0.1993 0.2289 -0.3959 0.2330 -0.0326 80. (0.00053) RY*( 5) C 2 s( 50.14%)p 0.11( 5.72%)d 0.88( 44.14%) 0.0000 -0.0114 0.6902 -0.1575 0.0008 -0.0017 0.0730 0.1393 -0.0912 0.0034 -0.0401 -0.0471 -0.0892 0.0062 0.0701 -0.0706 -0.0496 0.4437 -0.0923 -0.0200 -0.0802 0.0239 -0.0309 0.1894 -0.0566 -0.3082 0.3058 81. (0.00039) RY*( 6) C 2 s( 8.92%)p 2.52( 22.52%)d 7.68( 68.56%) -0.0000 0.0003 0.2603 -0.1454 -0.0172 0.0019 -0.2423 -0.1416 0.1749 -0.0048 -0.1698 -0.2067 0.1770 -0.0044 -0.0900 -0.0654 -0.0225 -0.3987 0.2490 -0.3276 -0.1339 0.3254 -0.3333 -0.0058 0.3365 -0.0233 0.0921 82. (0.00031) RY*( 7) C 2 s( 22.45%)p 1.47( 33.10%)d 1.98( 44.45%) 0.0000 0.0086 0.3451 0.3243 0.0121 0.0024 0.0154 -0.3178 0.3184 0.0089 -0.1124 0.3017 0.0548 0.0066 -0.0974 0.1084 -0.0182 0.1814 -0.0952 0.1188 -0.0614 -0.1608 0.1195 -0.4395 0.3533 0.1430 -0.0776 83. (0.00029) RY*( 8) C 2 s( 10.29%)p 1.67( 17.23%)d 7.04( 72.47%) -0.0000 0.0079 0.0603 0.3105 0.0531 0.0019 0.1207 0.0450 -0.0203 -0.0061 0.0289 -0.3467 0.0203 -0.0047 -0.0356 -0.1451 -0.1073 -0.2045 0.0623 -0.1506 -0.5336 -0.4684 0.2297 0.1145 -0.0586 0.1893 0.2171 84. (0.00022) RY*( 9) C 2 s( 7.52%)p 4.99( 37.51%)d 7.31( 54.97%) -0.0000 0.0076 0.2520 0.0194 0.1060 0.0071 0.0613 0.1977 0.0491 0.0050 -0.0088 -0.5138 0.1830 0.0028 0.0614 -0.1518 0.0733 -0.1377 -0.1082 0.5978 0.1995 0.1223 0.0665 -0.0128 0.0983 0.2013 -0.2284 85. (0.00017) RY*(10) C 2 s( 15.49%)p 1.62( 25.17%)d 3.83( 59.34%) 0.0000 -0.0069 -0.2291 0.3074 -0.0888 -0.0116 -0.0198 -0.3430 0.0161 -0.0068 -0.0269 -0.1410 -0.0959 0.0024 0.1567 0.2694 -0.0790 0.1444 0.1508 0.3237 -0.1061 0.2903 0.1182 0.4144 0.2751 -0.1688 0.2442 86. (0.00010) RY*(11) C 2 s( 1.59%)p14.30( 22.72%)d47.65( 75.70%) 0.0000 0.0055 0.1040 0.0645 -0.0297 -0.0154 -0.0816 -0.2914 -0.1239 -0.0110 -0.0873 -0.1644 -0.1206 -0.0060 -0.2572 0.0615 -0.0262 0.0400 -0.1283 -0.1276 0.2595 -0.4295 -0.2261 0.4355 0.1267 -0.0913 -0.4535 87. (0.00008) RY*(12) C 2 s( 23.31%)p 0.43( 9.98%)d 2.86( 66.71%) 88. (0.00006) RY*(13) C 2 s( 0.83%)p60.00( 49.74%)d59.64( 49.44%) 89. (0.00003) RY*(14) C 2 s( 6.70%)p 7.91( 53.00%)d 6.01( 40.30%) 90. (0.00003) RY*(15) C 2 s( 25.20%)p 1.06( 26.60%)d 1.91( 48.20%) 91. (0.00003) RY*(16) C 2 s( 1.51%)p16.71( 25.22%)d48.54( 73.27%) 92. (0.00000) RY*(17) C 2 s( 2.86%)p30.20( 86.47%)d 3.72( 10.66%) 93. (0.00000) RY*(18) C 2 s( 0.75%)p21.79( 16.44%)d99.99( 82.81%) 94. (0.00000) RY*(19) C 2 s( 94.59%)p 0.02( 1.58%)d 0.04( 3.84%) 95. (0.00001) RY*(20) C 2 s( 0.34%)p99.99( 85.81%)d40.88( 13.85%) 96. (0.00001) RY*(21) C 2 s( 1.72%)p49.77( 85.47%)d 7.46( 12.81%) 97. (0.00000) RY*(22) C 2 s( 8.35%)p 0.24( 1.97%)d10.74( 89.68%) 98. (0.00687) RY*( 1) C 3 s( 2.17%)p41.00( 88.99%)d 4.07( 8.84%) 0.0000 -0.0021 0.1473 0.0012 0.0015 0.0233 -0.7351 0.0397 -0.0474 0.0052 -0.5868 -0.0252 -0.0075 0.0012 -0.0088 0.0047 -0.0000 -0.0952 0.1420 0.0246 -0.0552 -0.0533 0.0071 -0.1108 0.1697 -0.1036 0.0284 99. (0.00558) RY*( 2) C 3 s( 0.09%)p99.99( 95.93%)d45.92( 3.98%) 0.0000 0.0012 0.0289 0.0046 0.0030 -0.0011 -0.5414 -0.0192 0.0143 0.0090 0.7045 0.0003 -0.0131 -0.0065 0.4109 0.0089 0.0057 -0.0605 0.1574 -0.0227 0.0609 -0.0148 0.0184 0.0514 -0.0459 -0.0428 -0.0011 100. (0.00132) RY*( 3) C 3 s( 2.09%)p38.72( 81.06%)d 8.05( 16.85%) 0.0000 -0.0065 0.1104 -0.0924 -0.0123 -0.0064 -0.2080 -0.0268 0.0798 0.0092 0.3369 -0.0029 -0.1677 -0.0022 -0.7862 -0.0061 0.0195 0.2351 -0.0539 -0.0291 -0.1901 -0.0984 -0.0079 -0.1626 0.0110 -0.1773 0.0749 101. (0.00125) RY*( 4) C 3 s( 11.96%)p 1.52( 18.16%)d 5.84( 69.88%) 0.0000 -0.0099 0.3375 -0.0720 -0.0193 0.0007 0.0726 -0.0072 -0.0132 -0.0083 -0.0522 -0.3002 0.1596 0.0066 -0.0636 0.2302 -0.0248 -0.1736 0.1894 -0.2900 -0.1053 -0.2109 -0.1733 0.5060 -0.3578 -0.2477 0.1331 102. (0.00084) RY*( 5) C 3 s( 17.61%)p 0.87( 15.25%)d 3.81( 67.14%) 0.0000 -0.0067 0.4192 0.0028 -0.0177 -0.0003 -0.0194 -0.2181 0.1106 -0.0002 -0.0834 0.1150 0.0096 0.0051 0.2618 -0.0367 0.0460 0.6997 -0.3276 -0.0321 0.1446 -0.0661 -0.0841 0.1255 0.0764 -0.1182 0.0748 103. (0.00053) RY*( 6) C 3 s( 2.16%)p 6.83( 14.72%)d38.57( 83.13%) -0.0000 0.0084 0.0515 0.1369 -0.0090 -0.0010 0.0307 -0.1125 -0.0164 0.0015 0.0470 0.0801 -0.1268 0.0057 -0.0406 0.2902 0.1506 -0.1155 0.0759 0.0178 0.2023 -0.3687 -0.6478 -0.1463 0.2211 0.3631 0.1148 104. (0.00043) RY*( 7) C 3 s( 1.90%)p 8.71( 16.57%)d42.82( 81.52%) -0.0000 -0.0085 0.1357 -0.0137 -0.0191 0.0001 0.2169 0.1675 -0.0199 -0.0145 0.0160 -0.0638 -0.0260 0.0093 0.2846 0.0511 0.0364 0.0423 0.1303 -0.4021 -0.3155 -0.2520 0.0761 -0.6349 0.0551 -0.2419 0.0355 105. (0.00035) RY*( 8) C 3 s( 27.92%)p 1.08( 30.10%)d 1.50( 41.99%) -0.0000 0.0029 0.4928 0.1892 0.0231 -0.0039 0.1116 0.1786 -0.1087 -0.0090 0.0802 -0.4576 0.0369 -0.0009 -0.0009 -0.1616 0.0371 -0.0391 0.0980 0.5382 0.0757 0.2152 -0.1017 -0.2324 -0.0492 -0.0139 0.0103 106. (0.00030) RY*( 9) C 3 s( 35.36%)p 0.74( 26.18%)d 1.09( 38.46%) 0.0000 0.0022 0.5788 0.1327 0.0298 -0.0082 0.1057 -0.2234 0.1514 0.0076 0.0601 0.3910 -0.1116 -0.0016 -0.0759 0.0258 -0.0483 -0.4327 -0.0113 -0.1431 0.0233 0.1324 0.2918 0.0352 0.2250 0.0841 -0.1207 107. (0.00023) RY*(10) C 3 s( 6.23%)p 1.28( 7.97%)d13.78( 85.80%) -0.0000 0.0195 0.1192 0.2018 0.0835 0.0064 -0.1487 0.1337 -0.0457 -0.0039 -0.0340 -0.1531 -0.0590 0.0011 -0.0449 0.0465 0.0727 0.2113 -0.0396 -0.3817 -0.1945 0.2524 0.0503 -0.0301 -0.3086 0.6705 -0.1277 108. (0.00014) RY*(11) C 3 s( 43.20%)p 0.13( 5.60%)d 1.19( 51.20%) 0.0000 -0.0103 -0.1128 0.6440 -0.0668 -0.0102 -0.0921 0.0468 -0.0755 -0.0021 -0.0242 0.0576 -0.1770 0.0006 -0.0125 -0.0255 0.0592 -0.1944 -0.4717 -0.0920 0.1346 -0.0436 -0.0735 -0.0718 -0.3296 -0.3226 -0.0033 109. (0.00007) RY*(12) C 3 s( 1.24%)p52.04( 64.78%)d27.30( 33.98%) 110. (0.00006) RY*(13) C 3 s( 37.99%)p 0.35( 13.43%)d 1.28( 48.58%) 111. (0.00005) RY*(14) C 3 s( 2.94%)p28.35( 83.26%)d 4.70( 13.80%) 112. (0.00004) RY*(15) C 3 s( 2.61%)p23.84( 62.20%)d13.49( 35.19%) 113. (0.00003) RY*(16) C 3 s( 4.26%)p16.55( 70.43%)d 5.95( 25.31%) 114. (0.00001) RY*(17) C 3 s( 0.36%)p77.09( 27.37%)d99.99( 72.27%) 115. (0.00000) RY*(18) C 3 s( 96.25%)p 0.01( 1.31%)d 0.03( 2.44%) 116. (0.00001) RY*(19) C 3 s( 1.82%)p31.97( 58.34%)d21.83( 39.83%) 117. (0.00000) RY*(20) C 3 s( 0.14%)p99.99( 97.20%)d19.42( 2.67%) 118. (0.00001) RY*(21) C 3 s( 0.07%)p99.99( 19.19%)d99.99( 80.74%) 119. (0.00000) RY*(22) C 3 s( 1.74%)p 1.19( 2.08%)d55.20( 96.18%) 120. (0.00614) RY*( 1) C 4 s( 2.01%)p45.32( 90.97%)d 3.50( 7.02%) 0.0000 -0.0243 0.1339 -0.0380 0.0104 -0.0177 -0.2241 -0.0151 0.0062 -0.0328 0.9157 -0.0207 0.0134 0.0031 -0.1365 -0.0001 0.0028 -0.0787 -0.0220 0.0206 -0.0083 0.0058 0.0392 -0.0274 0.2430 0.0349 -0.0205 121. (0.00341) RY*( 2) C 4 s( 0.78%)p99.99( 97.99%)d 1.57( 1.23%) 0.0000 0.0017 -0.0575 0.0654 0.0150 0.0263 0.9530 -0.0709 -0.0590 -0.0026 0.2483 0.0050 -0.0078 -0.0022 0.0209 0.0090 0.0143 0.0138 0.0706 -0.0161 -0.0311 -0.0004 0.0037 0.0633 0.0197 -0.0271 0.0269 122. (0.00116) RY*( 3) C 4 s( 0.62%)p99.99( 84.69%)d23.87( 14.69%) 0.0000 -0.0014 0.0171 0.0764 0.0042 0.0021 0.0366 -0.0354 -0.0301 -0.0036 -0.1081 -0.1237 -0.0262 -0.0046 -0.9004 -0.0309 -0.0641 0.0288 0.0411 0.2301 0.1552 0.1913 -0.0398 0.1525 -0.0496 -0.0517 -0.0281 123. (0.00104) RY*( 4) C 4 s( 68.79%)p 0.14( 9.52%)d 0.32( 21.69%) 0.0000 -0.0075 0.8265 -0.0389 -0.0575 -0.0070 0.1140 -0.0210 -0.0198 -0.0172 -0.1872 -0.1354 0.1259 0.0022 -0.0355 0.0872 -0.0541 -0.0031 -0.0042 0.0115 0.0116 -0.1288 0.0916 -0.3206 0.2777 -0.0983 0.0454 124. (0.00076) RY*( 5) C 4 s( 15.41%)p 0.69( 10.67%)d 4.80( 73.92%) 0.0000 -0.0058 0.3537 0.1701 -0.0006 -0.0060 -0.0603 -0.0244 -0.1473 -0.0196 0.0455 -0.1806 0.0309 0.0046 0.1511 0.1463 -0.0218 -0.3128 0.0584 -0.0617 -0.0184 -0.0309 0.0097 0.7198 -0.3302 -0.0733 -0.0127 125. (0.00048) RY*( 6) C 4 s( 2.56%)p 7.88( 20.21%)d30.12( 77.23%) 0.0000 0.0035 0.0872 0.1329 0.0192 -0.0054 -0.0097 -0.0998 -0.0392 0.0008 -0.0164 -0.2059 0.0467 0.0081 -0.0599 -0.3667 0.0867 -0.0060 -0.1497 -0.5480 -0.3939 0.4960 -0.2065 -0.0750 -0.0043 -0.0022 0.0028 126. (0.00032) RY*( 7) C 4 s( 0.07%)p99.99( 17.12%)d99.99( 82.82%) -0.0000 -0.0009 0.0211 0.0114 0.0091 -0.0275 -0.0364 -0.2036 -0.0598 0.0072 0.0726 -0.1832 0.1379 0.0026 -0.0624 0.2289 -0.0994 0.7520 -0.1111 -0.2957 0.0294 -0.2161 0.1341 0.1142 -0.1697 0.2139 -0.0987 127. (0.00021) RY*( 8) C 4 s( 18.27%)p 3.93( 71.72%)d 0.55( 10.02%) -0.0000 -0.0030 0.0309 0.4246 -0.0381 -0.0080 -0.0109 -0.0096 0.7588 0.0001 0.0379 -0.2949 -0.2114 -0.0006 0.0773 -0.0105 0.0441 0.0995 0.2821 0.0643 0.0024 -0.0288 -0.0356 -0.0366 -0.0348 -0.0382 -0.0210 128. (0.00020) RY*( 9) C 4 s( 2.62%)p16.19( 42.36%)d21.03( 55.03%) 0.0000 0.0115 0.0379 0.1442 0.0616 -0.0018 -0.0034 -0.2478 -0.2260 0.0035 0.0328 -0.3508 0.1323 -0.0026 0.2869 -0.2942 0.0242 0.0780 -0.1181 0.4878 0.3285 0.2147 -0.1844 -0.1029 -0.0646 0.2625 -0.1436 129. (0.00013) RY*(10) C 4 s( 6.90%)p 1.94( 13.36%)d11.56( 79.75%) 0.0000 0.0178 -0.1588 0.2084 -0.0000 0.0149 0.0221 -0.1254 -0.0966 0.0079 -0.1002 -0.2252 -0.0789 0.0038 -0.1389 0.1465 -0.0038 -0.4504 -0.0374 -0.1689 -0.1174 -0.2861 0.2071 -0.1549 0.1375 0.5246 -0.3286 130. (0.00006) RY*(11) C 4 s( 11.85%)p 3.40( 40.31%)d 4.04( 47.84%) 131. (0.00006) RY*(12) C 4 s( 13.59%)p 3.53( 47.98%)d 2.83( 38.43%) 132. (0.00004) RY*(13) C 4 s( 10.15%)p 6.61( 67.02%)d 2.25( 22.83%) 133. (0.00003) RY*(14) C 4 s( 7.95%)p 4.19( 33.31%)d 7.39( 58.75%) 134. (0.00002) RY*(15) C 4 s( 34.73%)p 0.91( 31.65%)d 0.97( 33.62%) 135. (0.00002) RY*(16) C 4 s( 17.14%)p 4.06( 69.69%)d 0.77( 13.17%) 136. (0.00000) RY*(17) C 4 s( 78.52%)p 0.26( 20.67%)d 0.01( 0.80%) 137. (0.00000) RY*(18) C 4 s( 0.14%)p12.38( 1.78%)d99.99( 98.08%) 138. (0.00001) RY*(19) C 4 s( 2.58%)p 5.79( 14.94%)d31.97( 82.48%) 139. (0.00000) RY*(20) C 4 s( 0.72%)p99.99( 92.92%)d 8.84( 6.36%) 140. (0.00000) RY*(21) C 4 s( 1.09%)p18.69( 20.37%)d72.05( 78.54%) 141. (0.00000) RY*(22) C 4 s( 3.65%)p 0.27( 0.98%)d26.12( 95.37%) 142. (0.00704) RY*( 1) C 5 s( 0.74%)p99.99( 92.08%)d 9.65( 7.18%) 0.0000 0.0002 0.0556 0.0654 0.0083 0.0310 -0.6930 -0.0441 -0.0310 -0.0163 0.6536 -0.0065 0.0011 0.0017 -0.0955 -0.0036 0.0005 -0.0209 0.1821 0.0230 -0.0349 0.0567 -0.0230 0.0188 -0.0423 0.1729 -0.0265 143. (0.00596) RY*( 2) C 5 s( 0.01%)p99.99( 91.98%)d99.99( 8.01%) 0.0000 -0.0018 0.0096 0.0059 -0.0023 -0.0200 -0.6561 0.0303 0.0057 -0.0315 -0.6800 0.0271 0.0251 0.0059 0.1519 -0.0053 -0.0044 -0.0784 0.0089 0.0211 -0.0004 -0.0387 -0.0127 -0.2597 -0.0569 0.0335 -0.0019 144. (0.00255) RY*( 3) C 5 s( 0.07%)p99.99( 43.83%)d99.99( 56.10%) -0.0000 0.0003 0.0252 -0.0094 0.0010 -0.0011 0.0279 -0.0052 0.0019 0.0013 0.1165 0.0002 -0.0062 0.0018 0.6496 0.0386 -0.0205 0.1021 0.0021 0.6121 0.0419 -0.3981 0.0065 0.0915 0.0034 0.0851 -0.0042 145. (0.00073) RY*( 4) C 5 s( 52.97%)p 0.02( 1.25%)d 0.86( 45.78%) -0.0000 0.0294 0.6822 0.2514 0.0137 0.0045 0.0360 0.0083 -0.0295 0.0006 -0.0303 -0.0863 -0.0410 0.0008 0.0129 0.0068 -0.0035 0.5475 -0.1861 -0.0778 0.0411 0.0885 0.0224 -0.1731 0.1103 0.2266 -0.1176 146. (0.00062) RY*( 5) C 5 s( 0.51%)p40.85( 20.91%)d99.99( 78.57%) 0.0000 0.0020 -0.0502 0.0509 -0.0020 -0.0005 0.1791 -0.1817 -0.1569 -0.0056 0.1401 -0.1972 -0.2355 0.0018 -0.0352 0.0485 0.0426 -0.2651 0.1106 0.0834 -0.0183 -0.1129 0.0075 -0.8163 0.1042 0.0700 -0.0329 147. (0.00056) RY*( 6) C 5 s( 0.34%)p 3.32( 1.13%)d99.99( 98.54%) -0.0000 0.0056 -0.0110 0.0557 -0.0115 0.0030 0.0228 0.0517 -0.0247 -0.0037 0.0018 -0.0206 0.0235 -0.0094 0.0425 -0.0475 0.0478 -0.0461 -0.0798 -0.3877 -0.3910 -0.5207 -0.5335 0.0692 0.0902 0.2863 0.1518 148. (0.00042) RY*( 7) C 5 s( 7.10%)p 1.66( 11.77%)d11.42( 81.13%) -0.0000 0.0218 -0.1248 0.2345 0.0011 0.0147 0.1534 -0.1712 -0.1184 -0.0038 -0.2088 -0.0644 0.0289 0.0018 0.0222 0.0375 -0.0118 -0.0925 0.4832 0.0888 -0.0545 0.2743 -0.0204 0.2257 0.0584 0.6205 -0.2082 149. (0.00031) RY*( 8) C 5 s( 0.26%)p99.99( 37.93%)d99.99( 61.81%) -0.0000 0.0152 -0.0290 0.0388 0.0047 -0.0009 0.1412 0.2787 0.1616 -0.0185 0.0747 0.4301 0.2368 0.0041 -0.0431 -0.0681 -0.0450 -0.0182 -0.0827 0.0633 0.0637 0.0370 -0.1087 -0.2825 -0.6476 0.2877 -0.0883 150. (0.00016) RY*( 9) C 5 s( 40.71%)p 0.05( 1.96%)d 1.41( 57.33%) 0.0000 -0.0134 0.6348 -0.0455 0.0434 -0.0432 0.0467 -0.0433 0.0660 0.0314 -0.0172 0.0387 0.0476 -0.0058 -0.0205 -0.0617 -0.0085 -0.7154 -0.0881 0.1312 -0.0431 0.0539 -0.0117 0.1612 -0.0021 0.0172 0.0729 151. (0.00013) RY*(10) C 5 s( 15.85%)p 2.19( 34.65%)d 3.12( 49.50%) 0.0000 -0.0212 0.1500 0.3442 -0.1305 -0.0013 0.0360 -0.4388 0.2356 -0.0000 -0.0543 0.2289 -0.1350 -0.0030 -0.0425 -0.1454 0.0256 0.1218 0.4297 0.0204 -0.1667 -0.1305 -0.1168 0.0145 -0.2515 -0.4155 0.0224 152. (0.00008) RY*(11) C 5 s( 26.82%)p 2.00( 53.75%)d 0.72( 19.44%) 153. (0.00006) RY*(12) C 5 s( 21.37%)p 2.66( 56.90%)d 1.02( 21.73%) 154. (0.00005) RY*(13) C 5 s( 6.67%)p10.66( 71.06%)d 3.34( 22.27%) 155. (0.00002) RY*(14) C 5 s( 1.46%)p41.02( 60.00%)d26.35( 38.54%) 156. (0.00002) RY*(15) C 5 s( 2.48%)p36.08( 89.42%)d 3.27( 8.10%) 157. (0.00003) RY*(16) C 5 s( 18.37%)p 2.46( 45.23%)d 1.98( 36.41%) 158. (0.00002) RY*(17) C 5 s( 18.22%)p 1.70( 31.00%)d 2.79( 50.79%) 159. (0.00000) RY*(18) C 5 s( 0.02%)p99.99( 12.82%)d99.99( 87.17%) 160. (0.00000) RY*(19) C 5 s( 1.70%)p26.37( 44.94%)d31.31( 53.36%) 161. (0.00000) RY*(20) C 5 s( 81.37%)p 0.10( 8.21%)d 0.13( 10.42%) 162. (0.00000) RY*(21) C 5 s( 0.23%)p99.99( 83.56%)d71.59( 16.21%) 163. (0.00000) RY*(22) C 5 s( 2.92%)p 2.08( 6.08%)d31.20( 91.00%) 164. (0.00635) RY*( 1) C 6 s( 0.59%)p99.99( 91.89%)d12.85( 7.52%) -0.0000 0.0206 0.0724 0.0108 -0.0088 -0.0286 0.9519 -0.0222 0.0116 -0.0256 0.0648 -0.0620 0.0281 0.0054 -0.0415 0.0125 -0.0048 0.0420 0.1552 -0.0071 -0.0316 -0.0248 0.0365 -0.0452 0.2028 -0.0481 0.0291 165. (0.00285) RY*( 2) C 6 s( 0.41%)p99.99( 98.16%)d 3.44( 1.43%) -0.0000 -0.0098 0.0487 0.0328 0.0245 0.0197 0.1029 -0.0347 -0.0570 -0.0389 -0.9487 0.1766 0.0929 0.0058 0.1545 -0.0269 -0.0143 0.0294 -0.0104 -0.0063 0.0050 0.0117 -0.0182 0.0118 -0.1065 0.0331 -0.0127 166. (0.00132) RY*( 3) C 6 s( 0.56%)p99.99( 86.60%)d22.96( 12.84%) 0.0000 0.0013 0.0738 -0.0027 0.0115 -0.0005 -0.0513 -0.0421 0.0077 0.0021 -0.1575 -0.0354 -0.0077 0.0162 -0.9038 -0.1183 -0.0660 -0.0938 0.0554 -0.2064 0.1211 -0.2078 -0.0616 -0.0270 0.0602 0.0890 -0.0001 167. (0.00092) RY*( 4) C 6 s( 67.83%)p 0.10( 6.75%)d 0.37( 25.43%) 0.0000 0.0090 0.8219 -0.0383 0.0353 -0.0207 -0.1409 -0.0920 0.1496 -0.0016 0.0128 0.0480 -0.0441 -0.0005 0.1090 0.0031 0.0067 -0.1196 0.1973 0.0515 -0.0645 0.0234 0.0275 -0.3594 0.2098 0.1102 -0.0871 168. (0.00065) RY*( 5) C 6 s( 8.72%)p 1.88( 16.39%)d 8.59( 74.89%) 0.0000 0.0038 0.2925 -0.0301 -0.0272 -0.0255 0.0648 -0.1274 0.1528 0.0058 0.0781 0.1756 -0.2782 0.0004 -0.0572 -0.0192 0.0377 0.7297 -0.1742 -0.1362 0.0567 -0.0019 -0.0591 0.2398 -0.3162 0.0548 0.0202 169. (0.00039) RY*( 6) C 6 s( 0.25%)p18.74( 4.67%)d99.99( 95.08%) -0.0000 -0.0017 0.0191 0.0453 0.0087 0.0012 0.0030 0.0324 0.0318 0.0020 0.0094 0.1068 -0.0294 0.0060 0.0207 0.1726 0.0448 0.0061 0.0216 0.5643 0.0573 -0.5541 -0.5230 0.0945 0.0613 0.0822 0.1690 170. (0.00028) RY*( 7) C 6 s( 35.89%)p 0.93( 33.48%)d 0.85( 30.63%) 0.0000 -0.0041 -0.0751 0.5942 -0.0114 0.0055 0.0781 0.0048 0.2544 0.0120 0.0606 0.3410 -0.3651 -0.0031 -0.0046 -0.0920 0.0453 -0.3049 0.1446 -0.0420 -0.0011 -0.0203 0.0080 -0.1624 -0.3696 -0.1648 -0.0038 171. (0.00015) RY*( 8) C 6 s( 0.31%)p83.47( 25.93%)d99.99( 73.76%) 0.0000 0.0021 -0.0148 0.0526 -0.0107 -0.0013 -0.0040 -0.0403 -0.0105 0.0032 -0.0415 0.0789 -0.0079 0.0077 -0.3364 0.3175 -0.1882 0.1084 -0.0981 0.5109 -0.5160 0.3872 0.1252 -0.0789 -0.0628 -0.1119 -0.0284 172. (0.00010) RY*( 9) C 6 s( 3.83%)p19.54( 74.88%)d 5.55( 21.28%) 0.0000 0.0040 -0.0903 0.1729 0.0153 -0.0101 0.0081 -0.4793 -0.2380 0.0253 0.1671 0.3965 0.5185 -0.0047 0.0071 -0.0628 -0.0606 0.1492 -0.1743 -0.0458 0.0759 -0.0932 -0.0159 -0.3753 -0.0195 0.0459 -0.0074 173. (0.00007) RY*(10) C 6 s( 7.62%)p 4.49( 34.19%)d 7.64( 58.19%) 174. (0.00004) RY*(11) C 6 s( 9.76%)p 3.54( 34.52%)d 5.71( 55.73%) 175. (0.00003) RY*(12) C 6 s( 9.89%)p 5.49( 54.33%)d 3.62( 35.78%) 176. (0.00001) RY*(13) C 6 s( 35.26%)p 0.82( 29.06%)d 1.01( 35.69%) 177. (0.00000) RY*(14) C 6 s( 1.32%)p 8.14( 10.78%)d66.38( 87.90%) 178. (0.00001) RY*(15) C 6 s( 5.16%)p 7.44( 38.41%)d10.92( 56.42%) 179. (0.00000) RY*(16) C 6 s( 0.06%)p81.54( 4.97%)d99.99( 94.97%) 180. (0.00000) RY*(17) C 6 s( 93.51%)p 0.02( 1.85%)d 0.05( 4.64%) 181. (0.00000) RY*(18) C 6 s( 0.56%)p 1.88( 1.05%)d99.99( 98.39%) 182. (0.00001) RY*(19) C 6 s( 17.95%)p 4.18( 74.94%)d 0.40( 7.11%) 183. (0.00000) RY*(20) C 6 s( 0.20%)p99.99( 79.93%)d98.29( 19.87%) 184. (0.00000) RY*(21) C 6 s( 0.01%)p99.99( 96.72%)d99.99( 3.27%) 185. (0.00000) RY*(22) C 6 s( 0.45%)p 1.62( 0.73%)d99.99( 98.83%) 186. (0.00659) RY*( 1) C 7 s( 0.29%)p99.99( 88.30%)d40.01( 11.41%) -0.0000 0.0237 0.0091 0.0452 0.0128 -0.0046 0.0857 0.0031 0.0032 -0.0332 0.9191 0.0665 0.0374 0.0056 -0.1541 -0.0157 -0.0075 -0.0215 0.0605 -0.0039 0.0019 0.0136 -0.0476 0.1527 -0.2833 -0.0595 0.0199 187. (0.00222) RY*( 2) C 7 s( 0.18%)p99.99( 99.45%)d 2.10( 0.37%) -0.0000 -0.0005 -0.0215 0.0344 0.0115 0.0468 0.9596 0.0805 -0.2349 -0.0068 -0.0924 0.0050 0.0254 -0.0007 -0.0225 -0.0009 0.0028 -0.0434 0.0321 -0.0012 -0.0091 -0.0036 0.0021 -0.0057 0.0205 -0.0162 0.0002 188. (0.00073) RY*( 3) C 7 s( 1.29%)p56.00( 72.12%)d20.64( 26.59%) -0.0000 -0.0003 0.1002 -0.0520 0.0115 0.0007 0.0363 -0.0567 -0.0082 -0.0034 0.1085 -0.0489 0.0316 -0.0120 0.8197 -0.1478 0.0869 0.0316 0.0361 0.1082 0.0883 0.4396 -0.1744 -0.0071 -0.0069 -0.1377 0.0370 189. (0.00066) RY*( 4) C 7 s( 44.28%)p 0.39( 17.06%)d 0.87( 38.66%) -0.0000 0.0053 0.6522 -0.1322 -0.0019 0.0009 -0.0218 -0.3107 -0.0994 -0.0122 -0.1425 0.0105 0.1704 0.0036 -0.1120 0.0227 -0.0314 -0.3291 0.3762 0.0597 -0.0547 0.0467 -0.0379 0.3242 -0.1175 0.0723 -0.0490 190. (0.00060) RY*( 5) C 7 s( 12.71%)p 2.23( 28.31%)d 4.64( 58.98%) -0.0000 0.0077 0.3299 -0.1341 -0.0168 -0.0013 0.0479 0.4709 0.1925 -0.0053 -0.1258 -0.0192 0.0725 0.0010 -0.0156 -0.0065 -0.0141 0.2917 -0.4514 -0.0499 0.0833 0.0781 -0.0591 0.3364 -0.3509 0.1853 -0.1059 191. (0.00044) RY*( 6) C 7 s( 0.04%)p37.52( 1.47%)d99.99( 98.49%) 0.0000 -0.0036 -0.0041 -0.0121 0.0147 0.0015 0.0050 -0.0362 -0.0270 -0.0003 -0.0067 -0.0738 -0.0006 -0.0100 -0.0605 -0.0528 -0.0245 0.1746 0.0673 0.7174 0.6037 -0.2484 -0.0062 0.0685 0.0295 -0.0594 -0.0047 192. (0.00020) RY*( 7) C 7 s( 51.13%)p 0.22( 11.20%)d 0.74( 37.67%) -0.0000 -0.0039 0.5107 0.4988 -0.0415 -0.0055 0.0381 0.0694 0.1927 -0.0119 0.1503 -0.0854 0.1950 0.0024 -0.0038 0.0104 -0.0197 -0.0441 -0.2701 -0.0055 0.0198 -0.0870 0.0970 -0.2333 0.4437 -0.1811 0.0166 193. (0.00013) RY*( 8) C 7 s( 4.91%)p 3.10( 15.23%)d16.27( 79.86%) 0.0000 -0.0272 -0.1406 0.1687 0.0117 0.0029 -0.0476 -0.0154 -0.1140 0.0277 -0.1010 -0.3310 -0.1095 -0.0036 0.0008 0.0642 0.0141 -0.0473 -0.0996 -0.1259 -0.0173 -0.0636 0.0596 0.5930 0.0098 -0.6156 0.1787 194. (0.00007) RY*( 9) C 7 s( 40.10%)p 0.33( 13.42%)d 1.16( 46.48%) 195. (0.00006) RY*(10) C 7 s( 1.60%)p54.16( 86.47%)d 7.47( 11.93%) 196. (0.00004) RY*(11) C 7 s( 5.34%)p 7.02( 37.47%)d10.71( 57.19%) 197. (0.00003) RY*(12) C 7 s( 0.13%)p99.99( 47.84%)d99.99( 52.03%) 198. (0.00002) RY*(13) C 7 s( 1.78%)p31.51( 56.10%)d23.66( 42.12%) 199. (0.00000) RY*(14) C 7 s( 25.61%)p 2.02( 51.67%)d 0.89( 22.71%) 200. (0.00000) RY*(15) C 7 s( 97.25%)p 0.01( 0.62%)d 0.02( 2.13%) 201. (0.00000) RY*(16) C 7 s( 0.01%)p99.99( 1.81%)d99.99( 98.18%) 202. (0.00001) RY*(17) C 7 s( 7.12%)p 1.66( 11.81%)d11.39( 81.07%) 203. (0.00000) RY*(18) C 7 s( 0.93%)p 5.86( 5.43%)d99.99( 93.64%) 204. (0.00000) RY*(19) C 7 s( 0.08%)p99.99( 99.24%)d 8.49( 0.68%) 205. (0.00001) RY*(20) C 7 s( 2.96%)p22.94( 67.84%)d 9.87( 29.20%) 206. (0.00000) RY*(21) C 7 s( 0.26%)p99.99( 83.86%)d61.46( 15.88%) 207. (0.00000) RY*(22) C 7 s( 2.14%)p 1.61( 3.43%)d44.19( 94.43%) 208. (0.00553) RY*( 1) C 8 s( 0.24%)p99.99( 92.16%)d31.74( 7.60%) -0.0000 0.0193 0.0306 -0.0271 -0.0188 0.0234 -0.7996 -0.0045 -0.0050 -0.0132 0.5190 -0.0712 0.0212 0.0025 -0.0774 0.0235 0.0030 0.0291 -0.2448 0.0021 0.0379 -0.0057 0.0308 -0.0385 0.1036 -0.0245 0.0008 209. (0.00210) RY*( 2) C 8 s( 0.66%)p99.99( 94.32%)d 7.58( 5.02%) -0.0000 -0.0127 0.0692 -0.0410 0.0015 -0.0215 -0.5533 0.1004 0.1131 -0.0244 -0.7592 0.1228 0.1045 0.0056 0.1010 -0.0100 -0.0193 -0.1692 0.0741 0.0419 -0.0146 0.0313 -0.0312 0.0044 -0.0871 0.0630 -0.0240 210. (0.00102) RY*( 3) C 8 s( 0.31%)p99.99( 87.94%)d37.39( 11.75%) 0.0000 -0.0011 0.0529 -0.0179 -0.0047 -0.0014 0.0066 -0.0703 0.0000 0.0019 -0.1316 0.0255 -0.0523 0.0059 -0.9103 -0.1363 -0.0804 0.0212 -0.0484 0.2076 -0.1164 -0.2320 -0.0139 0.0435 0.0010 0.0318 0.0337 211. (0.00069) RY*( 4) C 8 s( 25.65%)p 0.52( 13.30%)d 2.38( 61.04%) 0.0000 0.0003 0.4822 0.1470 -0.0489 -0.0000 -0.0158 0.1540 -0.0502 0.0060 0.2460 0.1342 -0.1579 0.0001 -0.0513 0.0092 0.0178 -0.5220 0.3499 0.0847 0.0289 0.1430 -0.0022 0.2962 -0.3107 -0.0506 0.0131 212. (0.00058) RY*( 5) C 8 s( 32.07%)p 1.17( 37.62%)d 0.95( 30.31%) 0.0000 -0.0043 0.5645 -0.0426 -0.0154 -0.0191 0.0692 -0.3561 0.2498 -0.0010 -0.0376 -0.3453 0.2344 0.0017 0.0692 0.0057 -0.0376 -0.1669 0.0753 0.0036 -0.0633 -0.1169 0.0685 -0.1915 0.4549 -0.0163 0.0575 213. (0.00040) RY*( 6) C 8 s( 6.78%)p 1.38( 9.37%)d12.38( 83.86%) 0.0000 -0.0052 0.2591 -0.0219 -0.0103 -0.0122 0.0266 -0.1347 -0.0044 0.0007 -0.1035 0.1093 -0.0713 0.0076 -0.0894 0.1585 -0.1172 0.3618 -0.1168 0.2752 0.3952 0.5245 0.3609 -0.0134 -0.0321 -0.2077 -0.1114 214. (0.00028) RY*( 7) C 8 s( 23.19%)p 0.56( 13.01%)d 2.75( 63.81%) 0.0000 -0.0120 0.4715 0.0967 -0.0110 -0.0207 -0.0100 -0.1058 -0.0487 -0.0018 -0.1010 0.0996 -0.2031 0.0005 0.1338 -0.1381 0.1327 0.4189 -0.3438 -0.2833 -0.1208 -0.2538 -0.1668 0.3048 -0.2025 -0.0862 0.1267 215. (0.00020) RY*( 8) C 8 s( 6.39%)p 6.14( 39.21%)d 8.52( 54.41%) 0.0000 -0.0183 0.0933 0.2046 -0.1139 -0.0027 0.0131 0.4167 -0.0337 0.0186 0.0343 0.2847 0.2914 0.0002 -0.0241 -0.2000 -0.0948 0.1070 0.1348 -0.1042 0.1175 -0.2035 0.0892 -0.3540 0.0805 -0.5023 0.2373 216. (0.00014) RY*( 9) C 8 s( 49.51%)p 0.22( 11.06%)d 0.80( 39.43%) 0.0000 0.0019 -0.0966 0.6935 0.0692 -0.0020 -0.0798 -0.0907 0.0096 -0.0047 -0.0022 -0.2332 0.0570 -0.0036 0.1537 -0.1158 0.0352 0.1959 0.1341 0.4778 -0.2395 -0.1101 0.1346 0.0577 -0.1033 -0.0048 -0.0893 217. (0.00013) RY*(10) C 8 s( 17.71%)p 3.01( 53.33%)d 1.64( 28.96%) 0.0000 0.0056 0.0186 0.4197 -0.0229 0.0079 0.0230 -0.3633 0.0809 0.0080 0.0652 0.4665 0.2759 -0.0016 -0.1086 0.2793 -0.0797 -0.0668 -0.1031 -0.2194 -0.0141 0.1337 -0.2736 -0.2506 -0.1089 0.2170 -0.1080 218. (0.00007) RY*(11) C 8 s( 11.70%)p 3.39( 39.64%)d 4.16( 48.65%) 219. (0.00005) RY*(12) C 8 s( 11.45%)p 6.28( 71.92%)d 1.45( 16.62%) 220. (0.00002) RY*(13) C 8 s( 3.51%)p 8.11( 28.49%)d19.35( 67.99%) 221. (0.00002) RY*(14) C 8 s( 6.11%)p12.20( 74.57%)d 3.16( 19.31%) 222. (0.00002) RY*(15) C 8 s( 7.16%)p 3.39( 24.30%)d 9.58( 68.55%) 223. (0.00002) RY*(16) C 8 s( 6.69%)p 5.36( 35.87%)d 8.59( 57.45%) 224. (0.00000) RY*(17) C 8 s( 81.29%)p 0.16( 13.05%)d 0.07( 5.66%) 225. (0.00000) RY*(18) C 8 s( 1.47%)p 4.90( 7.20%)d62.12( 91.33%) 226. (0.00000) RY*(19) C 8 s( 1.53%)p27.99( 42.80%)d36.40( 55.67%) 227. (0.00000) RY*(20) C 8 s( 0.88%)p99.99( 91.88%)d 8.21( 7.24%) 228. (0.00000) RY*(21) C 8 s( 4.92%)p 3.07( 15.11%)d16.26( 79.98%) 229. (0.00000) RY*(22) C 8 s( 0.92%)p 4.32( 4.00%)d99.99( 95.08%) 230. (0.00067) RY*( 1) H 9 s( 98.72%)p 0.01( 1.28%) -0.0016 0.9936 0.0005 0.0756 0.0758 0.0366 231. (0.00022) RY*( 2) H 9 s( 6.56%)p14.24( 93.44%) 0.0006 0.0399 0.2531 -0.0031 -0.0557 -0.9650 232. (0.00015) RY*( 3) H 9 s( 77.84%)p 0.28( 22.16%) 0.0072 -0.0195 0.8820 -0.2144 0.3625 0.2103 233. (0.00006) RY*( 4) H 9 s( 10.47%)p 8.56( 89.53%) 234. (0.00004) RY*( 5) H 9 s( 6.45%)p14.49( 93.55%) 235. (0.00060) RY*( 1) H 10 s( 99.39%)p 0.01( 0.61%) 0.0023 0.9969 0.0048 0.0175 0.0724 -0.0226 236. (0.00020) RY*( 2) H 10 s( 1.14%)p86.94( 98.86%) 0.0007 -0.0132 0.1058 -0.0357 -0.1244 -0.9858 237. (0.00017) RY*( 3) H 10 s( 90.96%)p 0.10( 9.04%) 0.0048 -0.0250 0.9534 0.0445 0.2903 0.0644 238. (0.00006) RY*( 4) H 10 s( 0.31%)p99.99( 99.69%) 239. (0.00004) RY*( 5) H 10 s( 8.24%)p11.14( 91.76%) 240. (0.00077) RY*( 1) H 11 s( 98.84%)p 0.01( 1.16%) -0.0030 0.9942 -0.0068 -0.1066 0.0134 0.0020 241. (0.00023) RY*( 2) H 11 s( 0.18%)p99.99( 99.82%) 0.0006 0.0019 0.0423 0.0561 0.1819 0.9808 242. (0.00020) RY*( 3) H 11 s( 89.46%)p 0.12( 10.54%) 0.0053 0.0366 0.9451 0.2942 0.1125 -0.0785 243. (0.00006) RY*( 4) H 11 s( 0.69%)p99.99( 99.31%) 244. (0.00003) RY*( 5) H 11 s( 10.86%)p 8.20( 89.14%) 245. (0.00307) RY*( 1)Br 12 s( 0.00%)p 1.00( 28.62%)d 2.49( 71.38%) -0.0000 0.0000 0.0000 0.0002 0.0056 -0.0034 -0.0019 -0.0000 0.0000 0.0000 0.0000 -0.0008 -0.0224 -0.0047 -0.0008 -0.0012 -0.0000 0.0000 -0.0000 0.0009 -0.0829 -0.0186 -0.0066 -0.0021 0.0000 0.0000 -0.0000 0.0014 -0.5112 -0.1228 -0.0428 -0.0127 0.0001 -0.0000 -0.0969 -0.0248 0.0009 0.0000 -0.6481 -0.1665 0.0051 0.0000 0.4643 0.1171 -0.0043 -0.0000 -0.1089 -0.0272 0.0011 -0.0000 -0.1137 -0.0340 0.0001 246. (0.00128) RY*( 2)Br 12 s( 0.19%)p99.99( 77.41%)d99.99( 22.40%) -0.0000 0.0000 0.0000 0.0011 0.0427 -0.0111 0.0004 -0.0000 -0.0001 0.0000 0.0000 -0.0112 0.4858 0.0012 -0.0202 0.0182 -0.0002 0.0000 -0.0000 -0.0054 0.7172 0.0307 -0.0336 0.0223 -0.0003 0.0000 -0.0000 0.0012 -0.1418 -0.0078 0.0059 -0.0044 0.0001 -0.0000 0.1425 -0.0339 -0.0022 0.0000 -0.0361 0.0114 0.0011 -0.0000 0.0764 -0.0165 -0.0007 -0.0000 0.4294 -0.1023 -0.0012 0.0000 0.0052 0.0068 -0.0001 247. (0.00071) RY*( 3)Br 12 s( 16.18%)p 4.26( 68.97%)d 0.92( 14.85%) 0.0000 -0.0000 -0.0000 -0.0135 -0.1095 0.3868 -0.0038 0.0007 0.0001 -0.0000 -0.0000 0.0531 0.6688 0.1427 -0.0073 -0.0271 -0.0004 -0.0000 0.0000 -0.0394 -0.4467 -0.1164 0.0055 0.0247 0.0002 -0.0000 -0.0000 0.0053 0.0553 -0.0002 0.0001 -0.0035 -0.0001 -0.0000 -0.1659 0.1187 -0.0169 -0.0000 0.0115 -0.0213 0.0030 0.0000 -0.0542 -0.0142 -0.0010 0.0000 0.1095 -0.0296 0.0008 -0.0000 -0.2942 -0.0575 -0.0124 248. (0.00018) RY*( 4)Br 12 s( 60.86%)p 0.16( 9.69%)d 0.48( 29.45%) -0.0000 0.0000 0.0000 0.0089 0.6643 0.4089 0.0029 -0.0012 -0.0002 0.0000 0.0000 -0.0405 -0.1705 0.0716 0.0749 -0.0379 -0.0004 0.0000 -0.0000 0.0293 0.1106 -0.1935 -0.0289 0.0344 0.0002 0.0000 0.0000 -0.0040 -0.0098 0.0358 0.0034 -0.0046 -0.0000 0.0000 0.3011 0.0238 -0.0367 0.0000 -0.0997 -0.0431 0.0004 -0.0000 -0.1740 -0.1202 -0.0107 -0.0000 -0.1108 -0.0124 0.0107 0.0000 -0.2772 -0.2346 -0.0298 249. (0.00016) RY*( 5)Br 12 s( 0.89%)p 0.70( 0.62%)d99.99( 98.48%) -0.0000 0.0000 0.0000 0.0010 0.0797 0.0506 0.0011 -0.0004 -0.0001 0.0000 0.0000 -0.0043 -0.0094 -0.0118 0.0091 -0.0037 -0.0001 0.0000 -0.0000 0.0028 0.0153 0.0569 -0.0025 0.0032 0.0002 0.0000 -0.0000 -0.0003 0.0024 -0.0459 -0.0160 0.0058 -0.0003 0.0000 0.1158 0.0632 -0.0022 0.0000 0.4647 0.3272 0.0439 -0.0000 0.5693 0.4636 0.0563 -0.0000 -0.1292 -0.0950 -0.0088 0.0000 -0.2133 -0.1684 -0.0252 250. (0.00009) RY*( 6)Br 12 s( 0.42%)p99.99( 69.52%)d71.82( 30.06%) 251. (0.00005) RY*( 7)Br 12 s( 17.15%)p 2.03( 34.87%)d 2.80( 47.98%) 252. (0.00003) RY*( 8)Br 12 s( 6.07%)p 7.96( 48.29%)d 7.53( 45.65%) 253. (0.00001) RY*( 9)Br 12 s( 6.65%)p 3.16( 21.00%)d10.88( 72.35%) 254. (0.00000) RY*(10)Br 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 255. (0.00000) RY*(11)Br 12 s( 99.98%)p 0.00( 0.01%)d 0.00( 0.01%) 256. (0.00000) RY*(12)Br 12 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 257. (0.00001) RY*(13)Br 12 s( 0.89%)p99.99( 93.60%)d 6.20( 5.51%) 258. (0.00000) RY*(14)Br 12 s( 0.07%)p99.99( 98.78%)d15.55( 1.15%) 259. (0.00000) RY*(15)Br 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 260. (0.00001) RY*(16)Br 12 s( 0.10%)p99.99( 66.41%)d99.99( 33.49%) 261. (0.00001) RY*(17)Br 12 s( 1.66%)p54.92( 91.41%)d 4.16( 6.93%) 262. (0.00000) RY*(18)Br 12 s( 0.04%)p99.99( 99.33%)d16.99( 0.63%) 263. (0.00000) RY*(19)Br 12 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.07%) 264. (0.00000) RY*(20)Br 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 265. (0.00000) RY*(21)Br 12 s( 72.89%)p 0.32( 23.54%)d 0.05( 3.57%) 266. (0.00000) RY*(22)Br 12 s( 1.11%)p 1.47( 1.63%)d87.65( 97.26%) 267. (0.00000) RY*(23)Br 12 s( 0.56%)p 1.59( 0.89%)d99.99( 98.55%) 268. (0.00000) RY*(24)Br 12 s( 98.41%)p 0.00( 0.17%)d 0.01( 1.42%) 269. (0.00000) RY*(25)Br 12 s( 0.02%)p99.99( 1.65%)d99.99( 98.33%) 270. (0.00000) RY*(26)Br 12 s( 0.01%)p 1.80( 0.02%)d99.99( 99.97%) 271. (0.00000) RY*(27)Br 12 s( 0.21%)p99.99( 97.29%)d11.71( 2.50%) 272. (0.00000) RY*(28)Br 12 s( 0.01%)p 1.00( 1.04%)d94.90( 98.95%) 273. (0.00000) RY*(29)Br 12 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 274. (0.00001) RY*(30)Br 12 s( 0.44%)p99.99( 99.47%)d 0.20( 0.09%) 275. (0.00001) RY*(31)Br 12 s( 0.64%)p 9.56( 6.16%)d99.99( 93.19%) 276. (0.00000) RY*(32)Br 12 s( 0.15%)p 1.38( 0.21%)d99.99( 99.63%) 277. (0.00001) RY*(33)Br 12 s( 13.67%)p 3.81( 52.09%)d 2.51( 34.25%) 278. (0.00000) RY*(34)Br 12 s( 0.34%)p22.42( 7.54%)d99.99( 92.13%) 279. (0.00000) RY*(35)Br 12 s( 0.18%)p 1.11( 0.20%)d99.99( 99.62%) 280. (0.00115) RY*( 1) H 13 s( 99.42%)p 0.01( 0.58%) -0.0024 0.9971 0.0038 0.0329 0.0121 0.0676 281. (0.00025) RY*( 2) H 13 s( 13.87%)p 6.21( 86.13%) 0.0022 -0.0694 0.3659 0.1707 0.0612 0.9102 282. (0.00018) RY*( 3) H 13 s( 72.17%)p 0.39( 27.83%) 0.0055 0.0216 0.8493 0.0659 -0.4106 -0.3245 283. (0.00008) RY*( 4) H 13 s( 1.51%)p65.22( 98.49%) 284. (0.00004) RY*( 5) H 13 s( 13.07%)p 6.65( 86.93%) 285. (0.00507) RY*( 1) C 14 s( 1.36%)p66.74( 90.56%)d 5.96( 8.08%) 0.0000 0.0036 0.1053 -0.0491 -0.0077 -0.0203 0.8163 -0.0772 -0.0183 0.0006 -0.3038 0.0005 -0.0381 0.0025 -0.3716 0.0245 -0.0007 0.0293 -0.2395 0.0061 -0.1260 -0.0309 0.0564 0.0294 0.0248 0.0012 0.0329 286. (0.00159) RY*( 2) C 14 s( 1.04%)p85.13( 88.92%)d 9.60( 10.03%) -0.0000 -0.0056 0.0911 -0.0419 0.0189 0.0018 0.4520 0.0010 -0.0777 0.0211 0.2193 0.0263 -0.0985 -0.0112 0.7784 -0.1114 0.0396 -0.0175 0.0122 0.0443 0.2073 0.0775 0.1066 0.0419 0.0067 0.1697 -0.0835 287. (0.00134) RY*( 3) C 14 s( 2.60%)p32.82( 85.22%)d 4.69( 12.18%) -0.0000 -0.0078 0.1203 -0.1042 0.0240 0.0128 0.1932 0.0744 -0.1494 0.0081 0.8153 -0.1093 -0.0659 0.0177 -0.3055 0.0908 -0.0622 -0.1702 0.1587 -0.0646 -0.0691 -0.0719 -0.0607 -0.1415 -0.1518 -0.0721 0.0398 288. (0.00061) RY*( 4) C 14 s( 17.07%)p 2.62( 44.69%)d 2.24( 38.24%) 0.0000 0.0057 -0.2184 0.3505 0.0096 -0.0057 0.0626 -0.2931 0.1473 -0.0112 0.0036 -0.4781 0.2948 -0.0056 -0.0033 -0.0468 0.1320 -0.0614 0.1193 0.1762 -0.0159 -0.2184 0.3163 -0.0792 -0.3824 0.1357 -0.1202 289. (0.00046) RY*( 5) C 14 s( 33.90%)p 0.65( 22.08%)d 1.30( 44.02%) 0.0000 0.0068 0.5637 0.1454 0.0096 -0.0268 -0.0603 -0.3569 0.1304 -0.0046 -0.1353 -0.1399 -0.1071 0.0014 -0.0233 0.0895 -0.1186 -0.4003 0.2493 0.0300 0.0166 0.2036 -0.0510 -0.2477 0.2892 0.1504 -0.0704 290. (0.00029) RY*( 6) C 14 s( 20.72%)p 1.18( 24.51%)d 2.64( 54.78%) -0.0000 0.0002 0.3141 0.3275 -0.0345 0.0034 -0.0604 0.1239 0.1531 0.0010 0.1374 -0.2316 -0.2433 0.0022 0.1078 -0.1515 -0.1906 0.4795 -0.2481 0.2533 -0.3260 -0.1719 -0.0274 -0.0890 0.1359 -0.1704 0.0084 291. (0.00019) RY*( 7) C 14 s( 3.56%)p14.65( 52.18%)d12.43( 44.26%) -0.0000 0.0117 0.1510 0.0543 0.0987 -0.0063 0.0400 0.5331 0.0391 0.0083 -0.2224 0.0944 0.0094 0.0001 0.1888 0.3700 0.0577 -0.3564 0.1702 0.1448 -0.3168 -0.3348 -0.0326 -0.0203 -0.2093 -0.0696 -0.0560 292. (0.00015) RY*( 8) C 14 s( 46.33%)p 0.18( 8.54%)d 0.97( 45.13%) -0.0000 0.0126 0.5072 -0.4512 0.0485 -0.0137 -0.2159 0.0191 -0.0423 0.0097 0.0125 -0.0216 0.1068 0.0063 -0.1025 -0.0769 0.0889 0.0518 -0.2108 0.1401 0.1284 -0.2262 0.4217 0.2372 -0.1303 0.2514 0.0506 293. (0.00009) RY*( 9) C 14 s( 0.21%)p99.99( 38.68%)d99.99( 61.11%) 294. (0.00006) RY*(10) C 14 s( 2.70%)p24.06( 65.00%)d11.95( 32.30%) 295. (0.00006) RY*(11) C 14 s( 23.27%)p 1.39( 32.31%)d 1.91( 44.42%) 296. (0.00005) RY*(12) C 14 s( 5.67%)p 3.42( 19.39%)d13.22( 74.94%) 297. (0.00002) RY*(13) C 14 s( 19.80%)p 3.00( 59.33%)d 1.05( 20.87%) 298. (0.00001) RY*(14) C 14 s( 11.76%)p 3.54( 41.60%)d 3.97( 46.64%) 299. (0.00002) RY*(15) C 14 s( 14.88%)p 1.28( 19.06%)d 4.44( 66.06%) 300. (0.00000) RY*(16) C 14 s( 1.52%)p 1.32( 2.01%)d63.65( 96.48%) 301. (0.00000) RY*(17) C 14 s( 3.62%)p 7.58( 27.44%)d19.03( 68.94%) 302. (0.00000) RY*(18) C 14 s( 1.84%)p44.82( 82.38%)d 8.59( 15.78%) 303. (0.00001) RY*(19) C 14 s( 1.48%)p42.50( 62.76%)d24.22( 35.77%) 304. (0.00000) RY*(20) C 14 s( 85.08%)p 0.09( 8.05%)d 0.08( 6.87%) 305. (0.00000) RY*(21) C 14 s( 1.57%)p11.42( 17.95%)d51.19( 80.48%) 306. (0.00000) RY*(22) C 14 s( 0.09%)p88.71( 7.62%)d99.99( 92.30%) 307. (0.00254) RY*( 1) C 15 s( 0.91%)p99.99( 92.98%)d 6.67( 6.10%) 0.0000 0.0024 0.0882 0.0367 -0.0026 -0.0081 0.2742 -0.0817 -0.0204 0.0102 -0.7863 0.0096 0.0107 0.0071 -0.4756 0.0511 0.0042 0.0597 0.0658 -0.0162 0.1483 0.0169 -0.0190 0.0050 -0.1617 -0.0440 0.0458 308. (0.00097) RY*( 2) C 15 s( 0.67%)p96.15( 64.14%)d52.76( 35.19%) 0.0000 0.0004 0.0798 -0.0173 0.0029 -0.0090 0.1487 0.0200 0.1094 0.0084 -0.3503 -0.0373 -0.0750 -0.0185 0.6693 0.0448 0.1637 0.0759 -0.0119 -0.3644 -0.0560 -0.2948 -0.0412 -0.3355 -0.0085 -0.0770 -0.0542 309. (0.00088) RY*( 3) C 15 s( 34.29%)p 1.49( 51.14%)d 0.42( 14.57%) 0.0000 0.0050 0.5840 0.0371 0.0203 -0.0188 -0.5997 0.1147 0.2763 -0.0135 -0.1964 0.0342 0.1249 0.0030 0.0026 -0.0326 -0.0726 -0.1337 0.1387 0.1280 0.0134 0.1192 -0.0625 -0.1880 0.1271 0.1312 -0.0721 310. (0.00028) RY*( 4) C 15 s( 21.70%)p 2.23( 48.33%)d 1.38( 29.97%) 0.0000 0.0018 -0.2252 0.4072 -0.0217 -0.0133 -0.5175 0.0338 -0.2921 -0.0164 -0.2045 -0.2195 0.0537 -0.0053 0.0583 -0.1304 0.1238 0.1751 -0.2110 -0.2294 0.0035 0.0896 -0.1118 0.2546 0.0319 -0.2575 0.1383 311. (0.00015) RY*( 5) C 15 s( 5.22%)p 1.41( 7.33%)d16.77( 87.45%) -0.0000 -0.0009 -0.0074 0.2278 -0.0145 0.0038 0.2353 -0.0120 -0.0519 0.0067 -0.0221 0.0578 0.0096 0.0042 -0.0224 0.0919 -0.0468 0.1752 -0.3443 0.2302 -0.2195 0.3669 -0.2744 -0.4377 0.4599 -0.0347 0.0988 312. (0.00008) RY*( 6) C 15 s( 12.71%)p 4.37( 55.54%)d 2.50( 31.75%) 313. (0.00004) RY*( 7) C 15 s( 36.15%)p 0.22( 8.00%)d 1.54( 55.84%) 314. (0.00003) RY*( 8) C 15 s( 3.99%)p 8.28( 33.00%)d15.80( 63.02%) 315. (0.00000) RY*( 9) C 15 s( 2.62%)p32.43( 84.81%)d 4.81( 12.58%) 316. (0.00000) RY*(10) C 15 s( 99.65%)p 0.00( 0.20%)d 0.00( 0.15%) 317. (0.00001) RY*(11) C 15 s( 0.51%)p99.99( 88.62%)d21.26( 10.87%) 318. (0.00000) RY*(12) C 15 s( 0.91%)p99.99( 96.77%)d 2.55( 2.32%) 319. (0.00001) RY*(13) C 15 s( 27.78%)p 2.48( 69.03%)d 0.11( 3.19%) 320. (0.00000) RY*(14) C 15 s( 3.21%)p 1.39( 4.48%)d28.73( 92.30%) 321. (0.00001) RY*(15) C 15 s( 20.54%)p 2.08( 42.65%)d 1.79( 36.81%) 322. (0.00000) RY*(16) C 15 s( 4.72%)p 2.49( 11.75%)d17.70( 83.53%) 323. (0.00000) RY*(17) C 15 s( 0.77%)p61.06( 47.16%)d67.43( 52.07%) 324. (0.00000) RY*(18) C 15 s( 0.27%)p38.27( 10.20%)d99.99( 89.54%) 325. (0.00001) RY*(19) C 15 s( 18.60%)p 2.08( 38.67%)d 2.30( 42.73%) 326. (0.00000) RY*(20) C 15 s( 2.06%)p 3.20( 6.59%)d44.38( 91.35%) 327. (0.00001) RY*(21) C 15 s( 2.46%)p 9.24( 22.75%)d30.37( 74.79%) 328. (0.00000) RY*(22) C 15 s( 0.19%)p84.04( 16.29%)d99.99( 83.51%) 329. (0.00090) RY*( 1) H 16 s( 96.03%)p 0.04( 3.97%) -0.0032 0.9799 0.0071 0.1764 0.0796 0.0480 330. (0.00013) RY*( 2) H 16 s( 47.69%)p 1.10( 52.31%) 0.0005 -0.1086 0.6820 0.4403 0.4854 -0.3059 331. (0.00010) RY*( 3) H 16 s( 0.90%)p99.99( 99.10%) 332. (0.00006) RY*( 4) H 16 s( 47.18%)p 1.12( 52.82%) 333. (0.00003) RY*( 5) H 16 s( 8.23%)p11.16( 91.77%) 334. (0.00089) RY*( 1) H 17 s( 95.72%)p 0.04( 4.28%) -0.0033 0.9783 0.0068 0.1400 0.1445 -0.0485 335. (0.00013) RY*( 2) H 17 s( 47.21%)p 1.12( 52.79%) 0.0005 -0.1062 0.6788 0.6512 0.1517 0.2842 336. (0.00009) RY*( 3) H 17 s( 0.77%)p99.99( 99.23%) 337. (0.00006) RY*( 4) H 17 s( 51.17%)p 0.95( 48.83%) 338. (0.00003) RY*( 5) H 17 s( 5.16%)p18.40( 94.84%) 339. (0.00090) RY*( 1) H 18 s( 98.52%)p 0.02( 1.48%) -0.0032 0.9925 -0.0010 0.1156 -0.0087 -0.0375 340. (0.00017) RY*( 2) H 18 s( 1.07%)p92.12( 98.93%) -0.0021 -0.0676 0.0785 0.6794 0.7135 0.1366 341. (0.00011) RY*( 3) H 18 s( 0.01%)p99.99( 99.99%) 0.0003 -0.0067 0.0092 0.2976 -0.4465 0.8438 342. (0.00009) RY*( 4) H 18 s( 88.02%)p 0.14( 11.98%) 343. (0.00004) RY*( 5) H 18 s( 12.40%)p 7.06( 87.60%) 344. (0.00091) RY*( 1) H 19 s( 99.46%)p 0.01( 0.54%) -0.0029 0.9973 0.0033 -0.0617 -0.0013 -0.0402 345. (0.00024) RY*( 2) H 19 s( 9.66%)p 9.36( 90.34%) 0.0014 -0.0540 0.3060 -0.3022 0.2686 -0.8602 346. (0.00014) RY*( 3) H 19 s( 75.37%)p 0.33( 24.63%) 0.0049 0.0124 0.8680 0.1898 -0.4472 0.1017 347. (0.00007) RY*( 4) H 19 s( 7.65%)p12.07( 92.35%) 348. (0.00004) RY*( 5) H 19 s( 7.92%)p11.63( 92.08%) 349. (0.00085) RY*( 1) H 20 s( 98.99%)p 0.01( 1.01%) -0.0024 0.9949 -0.0020 0.0434 0.0893 0.0147 350. (0.00015) RY*( 2) H 20 s( 1.79%)p54.82( 98.21%) -0.0043 0.0401 0.1276 0.5706 -0.6403 -0.4966 351. (0.00009) RY*( 3) H 20 s( 89.36%)p 0.12( 10.64%) 352. (0.00010) RY*( 4) H 20 s( 0.01%)p 1.00( 99.99%) 353. (0.00004) RY*( 5) H 20 s( 9.87%)p 9.13( 90.13%) 354. (0.00098) RY*( 1) H 21 s( 97.86%)p 0.02( 2.14%) -0.0031 0.9893 0.0021 0.0559 -0.0635 -0.1191 355. (0.00013) RY*( 2) H 21 s( 43.37%)p 1.31( 56.63%) 0.0004 -0.0503 0.6566 0.4163 -0.6159 0.1172 356. (0.00010) RY*( 3) H 21 s( 2.71%)p35.86( 97.29%) 0.0016 0.0944 0.1350 -0.7572 -0.2667 0.5730 357. (0.00006) RY*( 4) H 21 s( 55.00%)p 0.82( 45.00%) 358. (0.00004) RY*( 5) H 21 s( 1.08%)p91.47( 98.92%) 359. (0.00089) RY*( 1) H 22 s( 98.55%)p 0.01( 1.45%) -0.0032 0.9927 0.0030 0.0718 -0.0957 -0.0150 360. (0.00013) RY*( 2) H 22 s( 48.49%)p 1.06( 51.51%) -0.0013 -0.0559 0.6941 -0.0033 -0.4762 -0.5370 361. (0.00013) RY*( 3) H 22 s( 0.94%)p99.99( 99.06%) 0.0023 0.0633 0.0735 -0.9733 -0.0995 0.1827 362. (0.00005) RY*( 4) H 22 s( 31.73%)p 2.15( 68.27%) 363. (0.00006) RY*( 5) H 22 s( 20.31%)p 3.92( 79.69%) 364. (0.02272) BD*( 1) C 1 - C 2 ( 50.62%) 0.7115* C 1 s( 30.27%)p 2.30( 69.62%)d 0.00( 0.11%) 0.0003 0.5501 0.0129 -0.0015 0.0003 0.5672 -0.0011 -0.0119 0.0001 -0.4712 0.0086 0.0061 -0.0005 -0.3900 0.0024 0.0075 -0.0003 -0.0210 0.0001 -0.0186 0.0009 0.0151 -0.0006 0.0046 -0.0006 -0.0062 0.0004 ( 49.38%) -0.7027* C 2 s( 30.59%)p 2.27( 69.36%)d 0.00( 0.05%) -0.0001 0.5530 -0.0068 -0.0017 -0.0001 -0.5752 0.0045 0.0053 0.0023 0.4619 0.0043 -0.0069 -0.0018 0.3863 -0.0059 -0.0051 -0.0007 -0.0036 -0.0116 -0.0103 -0.0040 0.0106 0.0012 0.0007 0.0014 -0.0102 0.0041 365. (0.00650) BD*( 1) C 1 - H 20 ( 39.65%) 0.6297* C 1 s( 23.93%)p 3.18( 75.99%)d 0.00( 0.08%) -0.0001 0.4892 -0.0005 0.0009 -0.0001 -0.7252 0.0013 -0.0032 0.0007 -0.4496 -0.0159 0.0021 -0.0009 0.1775 -0.0073 0.0035 -0.0003 0.0230 0.0026 -0.0061 -0.0013 -0.0041 -0.0015 0.0064 0.0026 -0.0140 -0.0007 ( 60.35%) -0.7769* H 20 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0012 0.0002 0.0130 0.0076 -0.0033 366. (0.00913) BD*( 1) C 1 - H 21 ( 39.47%) 0.6283* C 1 s( 23.02%)p 3.34( 76.89%)d 0.00( 0.09%) 0.0001 -0.4797 0.0065 -0.0002 -0.0001 -0.3149 -0.0170 -0.0001 -0.0002 -0.3122 0.0030 -0.0012 0.0011 -0.7562 0.0032 -0.0062 -0.0004 -0.0062 -0.0023 -0.0188 -0.0012 -0.0156 -0.0004 -0.0035 0.0014 -0.0165 -0.0024 ( 60.53%) -0.7780* H 21 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0016 -0.0001 0.0054 0.0055 0.0128 367. (0.01108) BD*( 1) C 1 - H 22 ( 39.72%) 0.6303* C 1 s( 22.75%)p 3.39( 77.15%)d 0.00( 0.10%) 0.0001 -0.4770 0.0040 -0.0006 0.0002 0.2271 -0.0127 0.0052 -0.0000 -0.6905 0.0026 -0.0015 0.0000 0.4929 0.0094 0.0031 0.0015 0.0077 0.0013 -0.0052 -0.0028 0.0262 0.0008 0.0140 0.0013 -0.0017 0.0008 ( 60.28%) -0.7764* H 22 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0018 0.0000 -0.0052 0.0121 -0.0080 368. (0.03228) BD*( 1) C 2 - C 3 ( 50.89%) 0.7133* C 2 s( 31.08%)p 2.22( 68.85%)d 0.00( 0.08%) -0.0000 0.5574 -0.0068 0.0006 0.0005 0.7568 0.0125 -0.0082 -0.0040 0.3327 0.0042 -0.0029 -0.0021 -0.0696 -0.0017 0.0009 0.0003 0.0113 0.0069 -0.0080 0.0020 0.0031 -0.0051 0.0146 0.0060 -0.0156 -0.0006 ( 49.11%) -0.7008* C 3 s( 32.54%)p 2.07( 67.41%)d 0.00( 0.05%) 0.0000 0.5705 -0.0031 0.0009 -0.0002 -0.7507 -0.0152 0.0050 0.0035 -0.3233 -0.0109 0.0021 0.0012 0.0753 -0.0004 -0.0003 -0.0007 0.0059 0.0097 -0.0027 -0.0020 -0.0015 -0.0004 0.0068 0.0099 -0.0137 -0.0027 369. (0.02060) BD*( 1) C 2 - C 14 ( 49.00%) 0.7000* C 2 s( 37.95%)p 1.63( 61.99%)d 0.00( 0.06%) -0.0001 -0.6159 -0.0132 -0.0008 0.0002 0.1445 -0.0109 0.0002 0.0002 0.7462 -0.0119 -0.0049 0.0022 0.2046 -0.0092 -0.0046 0.0018 -0.0016 -0.0051 -0.0011 -0.0035 -0.0139 -0.0043 0.0122 0.0105 0.0091 0.0010 ( 51.00%) -0.7141* C 14 s( 39.61%)p 1.52( 60.28%)d 0.00( 0.11%) -0.0002 -0.6293 0.0098 -0.0013 -0.0011 -0.1507 0.0027 0.0036 0.0021 -0.6569 0.0120 0.0115 -0.0026 -0.3850 0.0017 0.0033 -0.0025 -0.0066 -0.0013 -0.0013 -0.0024 -0.0240 -0.0009 0.0185 0.0053 0.0103 -0.0015 370. (0.10168) BD*( 2) C 2 - C 14 ( 49.30%) 0.7021* C 2 s( 0.30%)p99.99( 99.65%)d 0.17( 0.05%) 0.0000 0.0543 0.0049 0.0021 -0.0001 -0.2735 -0.0014 -0.0010 -0.0013 0.3436 0.0136 0.0095 0.0020 -0.8961 -0.0108 -0.0157 -0.0066 0.0078 0.0003 0.0034 0.0016 0.0123 0.0060 0.0069 0.0030 0.0125 0.0047 ( 50.70%) -0.7121* C 14 s( 0.31%)p99.99( 99.62%)d 0.22( 0.07%) 0.0002 0.0557 -0.0028 0.0007 0.0002 -0.2612 -0.0078 -0.0012 -0.0013 0.4917 0.0091 0.0057 0.0029 -0.8279 -0.0178 -0.0154 -0.0040 -0.0033 0.0002 -0.0082 0.0003 -0.0126 -0.0025 -0.0141 -0.0008 -0.0159 -0.0010 371. (0.02613) BD*( 1) C 3 - C 4 ( 49.62%) 0.7044* C 3 s( 33.55%)p 1.98( 66.39%)d 0.00( 0.06%) -0.0000 -0.5792 -0.0012 0.0008 -0.0000 -0.6534 -0.0039 0.0051 -0.0001 0.4839 -0.0154 -0.0058 0.0002 -0.0493 0.0075 0.0016 -0.0011 0.0051 0.0152 -0.0008 -0.0024 0.0032 -0.0005 -0.0039 -0.0041 0.0178 0.0027 ( 50.38%) -0.7098* C 4 s( 35.64%)p 1.80( 64.23%)d 0.00( 0.13%) 0.0002 -0.5969 -0.0033 0.0037 -0.0020 0.6640 -0.0146 -0.0093 0.0007 -0.4426 -0.0188 0.0072 -0.0032 0.0692 0.0057 -0.0012 0.0006 0.0226 0.0062 -0.0035 -0.0010 0.0073 -0.0026 -0.0003 -0.0043 0.0260 -0.0048 372. (0.02411) BD*( 1) C 3 - C 8 ( 49.10%) 0.7007* C 3 s( 33.81%)p 1.96( 66.11%)d 0.00( 0.08%) 0.0000 -0.5814 -0.0042 0.0003 -0.0002 -0.0858 -0.0140 -0.0004 -0.0003 -0.8008 0.0070 0.0052 0.0005 0.1101 -0.0056 -0.0016 0.0006 -0.0030 -0.0031 0.0029 -0.0001 0.0060 0.0032 0.0083 0.0156 0.0196 0.0016 ( 50.90%) -0.7135* C 8 s( 35.69%)p 1.80( 64.21%)d 0.00( 0.11%) -0.0001 -0.5974 -0.0030 -0.0001 -0.0014 0.1252 -0.0242 -0.0008 -0.0024 0.7781 -0.0037 -0.0133 0.0017 -0.1420 0.0004 0.0021 -0.0003 0.0011 -0.0045 0.0012 -0.0000 0.0092 0.0006 0.0159 0.0100 0.0243 -0.0042 373. (0.35961) BD*( 2) C 3 - C 8 ( 50.97%) 0.7140* C 3 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 -0.0075 -0.0045 0.0005 0.0007 0.0341 -0.0025 0.0015 0.0002 0.1380 0.0059 0.0024 0.0004 0.9896 -0.0017 0.0109 0.0044 -0.0003 0.0016 0.0091 0.0031 0.0102 0.0084 0.0005 -0.0021 -0.0015 -0.0030 ( 49.03%) -0.7002* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0000 -0.0040 -0.0020 -0.0006 0.0000 0.0343 0.0015 0.0033 0.0008 0.1711 0.0019 0.0015 0.0013 0.9843 0.0095 0.0159 0.0032 0.0003 0.0001 0.0088 -0.0003 -0.0145 -0.0036 0.0037 0.0002 0.0042 0.0006 374. (0.02537) BD*( 1) C 4 - C 5 ( 50.02%) 0.7072* C 4 s( 35.69%)p 1.80( 64.19%)d 0.00( 0.12%) -0.0000 0.5969 0.0240 0.0023 -0.0001 0.7404 -0.0301 -0.0066 -0.0003 0.2920 0.0303 -0.0069 0.0016 -0.0802 -0.0028 0.0016 -0.0006 0.0196 0.0044 -0.0057 -0.0010 -0.0065 0.0019 0.0097 0.0085 -0.0243 0.0025 ( 49.98%) -0.7070* C 5 s( 39.55%)p 1.53( 60.36%)d 0.00( 0.09%) 0.0000 0.6288 -0.0117 0.0024 0.0006 -0.6812 0.0014 -0.0081 -0.0045 -0.3627 0.0260 -0.0024 0.0025 0.0850 -0.0051 0.0006 -0.0002 0.0021 0.0126 -0.0021 -0.0027 -0.0041 0.0001 0.0138 0.0083 -0.0210 -0.0031 375. (0.37769) BD*( 2) C 4 - C 5 ( 52.52%) 0.7247* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0049 0.0004 0.0007 0.0004 0.0279 0.0010 -0.0013 0.0004 0.1884 0.0038 0.0025 0.0004 0.9813 -0.0007 0.0186 0.0005 -0.0002 0.0025 0.0098 0.0054 0.0147 0.0028 -0.0034 0.0005 -0.0056 -0.0014 ( 47.48%) -0.6891* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 -0.0012 -0.0006 -0.0004 -0.0001 0.0284 -0.0006 -0.0002 0.0003 0.1752 -0.0006 -0.0030 0.0008 0.9838 -0.0028 -0.0173 0.0040 -0.0005 -0.0023 -0.0024 -0.0133 -0.0063 0.0026 0.0013 -0.0008 0.0019 0.0002 376. (0.01535) BD*( 1) C 4 - H 13 ( 38.68%) 0.6219* C 4 s( 28.55%)p 2.50( 71.40%)d 0.00( 0.05%) -0.0004 0.5339 -0.0200 0.0012 -0.0018 -0.0869 0.0019 0.0008 0.0005 -0.8254 -0.0106 0.0004 0.0025 0.1583 0.0001 0.0013 -0.0004 0.0067 -0.0009 -0.0011 0.0002 -0.0064 -0.0029 -0.0129 -0.0105 -0.0108 -0.0006 ( 61.32%) -0.7831* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0024 0.0009 0.0022 0.0191 -0.0043 377. (0.02638) BD*( 1) C 5 - C 6 ( 49.71%) 0.7050* C 5 s( 39.29%)p 1.54( 60.62%)d 0.00( 0.09%) -0.0000 -0.6267 0.0140 -0.0002 0.0003 -0.1630 0.0252 0.0006 0.0049 -0.7483 0.0111 -0.0070 -0.0035 0.1373 -0.0028 0.0012 0.0005 0.0058 -0.0065 -0.0004 0.0010 0.0078 0.0035 0.0119 0.0135 0.0199 0.0026 ( 50.29%) -0.7092* C 6 s( 35.32%)p 1.83( 64.55%)d 0.00( 0.13%) -0.0000 -0.5941 0.0158 -0.0042 -0.0001 0.0625 0.0373 -0.0058 0.0024 0.7888 -0.0226 -0.0109 0.0001 -0.1314 0.0024 0.0022 -0.0001 -0.0108 0.0017 0.0028 -0.0009 0.0113 0.0000 0.0201 0.0081 0.0243 -0.0039 378. (0.03734) BD*( 1) C 5 -Br 12 ( 50.80%) 0.7127* C 5 s( 20.99%)p 3.75( 78.60%)d 0.02( 0.41%) -0.0001 0.4571 0.0304 -0.0042 -0.0005 0.7105 0.0195 0.0075 -0.0054 -0.5244 -0.0168 -0.0051 0.0041 0.0735 0.0027 0.0006 -0.0005 -0.0436 -0.0022 0.0050 0.0010 -0.0093 0.0031 0.0147 0.0001 -0.0423 0.0095 ( 49.20%) -0.7014*Br 12 s( 13.41%)p 6.44( 86.43%)d 0.01( 0.16%) 0.0000 0.0000 0.0002 0.3634 -0.0456 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0002 -0.7443 0.0485 -0.0021 -0.0013 -0.0003 0.0000 0.0000 0.0001 0.5487 -0.0361 0.0020 0.0007 0.0002 -0.0000 -0.0000 -0.0000 -0.0751 0.0049 -0.0002 -0.0002 -0.0000 0.0000 -0.0000 -0.0310 0.0115 -0.0008 0.0000 0.0043 -0.0015 0.0002 0.0000 -0.0028 0.0015 -0.0000 0.0000 0.0096 -0.0034 0.0003 0.0000 -0.0174 0.0076 -0.0003 379. (0.01802) BD*( 1) C 6 - C 7 ( 49.52%) 0.7037* C 6 s( 35.52%)p 1.81( 64.33%)d 0.00( 0.14%) 0.0003 -0.5959 0.0124 0.0053 -0.0004 0.6314 0.0129 -0.0126 0.0026 -0.4890 0.0428 0.0027 -0.0002 0.0578 -0.0074 0.0000 -0.0001 0.0193 0.0065 -0.0006 -0.0016 0.0044 -0.0020 -0.0148 0.0008 0.0266 -0.0065 ( 50.48%) -0.7105* C 7 s( 35.59%)p 1.81( 64.31%)d 0.00( 0.10%) -0.0001 -0.5964 0.0121 0.0013 0.0005 -0.6643 0.0390 -0.0081 0.0005 0.4446 0.0221 0.0117 0.0022 -0.0441 -0.0053 -0.0016 -0.0005 0.0156 0.0108 -0.0008 -0.0017 0.0065 -0.0021 0.0008 -0.0049 0.0240 -0.0024 380. (0.33499) BD*( 2) C 6 - C 7 ( 49.31%) 0.7022* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0007 0.0005 0.0002 0.0002 -0.0358 -0.0005 -0.0008 -0.0000 -0.1619 -0.0033 -0.0030 -0.0002 -0.9856 -0.0188 -0.0179 -0.0011 0.0026 0.0008 0.0169 0.0044 0.0025 -0.0033 0.0000 0.0009 -0.0021 0.0008 ( 50.69%) -0.7119* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0009 -0.0001 0.0009 -0.0001 -0.0423 -0.0007 0.0010 -0.0003 -0.1621 -0.0027 0.0034 -0.0002 -0.9854 -0.0166 0.0183 -0.0019 -0.0003 -0.0004 -0.0043 -0.0051 0.0139 0.0054 -0.0028 -0.0009 -0.0037 -0.0012 381. (0.01455) BD*( 1) C 6 - H 11 ( 38.82%) 0.6230* C 6 s( 29.03%)p 2.44( 70.93%)d 0.00( 0.05%) 0.0004 -0.5384 -0.0214 -0.0013 0.0005 -0.7704 -0.0161 0.0005 0.0025 -0.3296 0.0011 -0.0010 -0.0001 0.0826 0.0003 0.0001 -0.0001 -0.0139 -0.0049 0.0029 0.0013 0.0017 -0.0006 -0.0092 -0.0080 0.0093 0.0020 ( 61.18%) -0.7822* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0012 -0.0011 0.0180 0.0082 -0.0019 382. (0.01476) BD*( 1) C 7 - C 8 ( 50.14%) 0.7081* C 7 s( 36.16%)p 1.76( 63.73%)d 0.00( 0.12%) 0.0001 0.6012 -0.0123 -0.0002 0.0003 -0.7384 0.0320 -0.0094 0.0003 -0.2891 -0.0315 -0.0089 -0.0024 0.0787 0.0041 0.0021 0.0003 0.0167 0.0068 -0.0050 -0.0012 -0.0067 0.0020 0.0073 0.0088 -0.0248 0.0030 ( 49.86%) -0.7061* C 8 s( 35.82%)p 1.79( 64.07%)d 0.00( 0.10%) 0.0000 0.5982 0.0177 -0.0007 0.0001 0.7241 -0.0003 -0.0104 0.0011 0.3286 -0.0442 -0.0002 -0.0009 -0.0798 0.0067 0.0003 0.0002 0.0070 0.0090 -0.0039 -0.0011 -0.0048 0.0018 0.0150 0.0063 -0.0243 0.0042 383. (0.01343) BD*( 1) C 7 - H 10 ( 39.52%) 0.6286* C 7 s( 28.13%)p 2.55( 71.83%)d 0.00( 0.04%) 0.0004 -0.5300 -0.0202 -0.0015 -0.0002 -0.0904 -0.0036 0.0005 -0.0002 -0.8306 -0.0155 0.0022 0.0014 0.1410 0.0027 -0.0003 -0.0003 -0.0008 -0.0033 -0.0002 0.0005 0.0047 0.0030 0.0154 0.0104 0.0068 0.0037 ( 60.48%) -0.7777* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 -0.0010 0.0017 0.0201 -0.0034 384. (0.01436) BD*( 1) C 8 - H 9 ( 39.59%) 0.6292* C 8 s( 28.35%)p 2.53( 71.61%)d 0.00( 0.04%) -0.0004 0.5322 -0.0168 0.0007 -0.0013 -0.6756 -0.0118 0.0005 0.0027 0.5056 0.0019 0.0018 -0.0011 -0.0622 0.0005 -0.0009 -0.0001 -0.0116 -0.0114 0.0014 0.0013 -0.0012 -0.0004 0.0062 0.0017 -0.0095 -0.0031 ( 60.41%) -0.7773* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 0.0008 0.0165 -0.0127 0.0015 385. (0.01108) BD*( 1) C 14 - C 15 ( 50.17%) 0.7083* C 14 s( 33.33%)p 2.00( 66.59%)d 0.00( 0.08%) -0.0001 0.5772 -0.0138 -0.0029 -0.0009 -0.7080 0.0014 0.0119 0.0027 -0.4036 0.0290 0.0048 0.0023 0.0227 0.0125 -0.0013 0.0004 0.0128 0.0050 -0.0081 0.0046 0.0068 -0.0064 0.0116 0.0017 -0.0163 0.0024 ( 49.83%) -0.7059* C 15 s( 30.54%)p 2.27( 69.37%)d 0.00( 0.10%) 0.0003 0.5520 0.0257 0.0005 -0.0003 0.7075 -0.0166 -0.0119 0.0015 0.4389 -0.0017 -0.0064 0.0004 -0.0042 0.0045 0.0006 -0.0002 0.0237 -0.0005 -0.0003 -0.0003 -0.0003 0.0003 0.0123 -0.0003 -0.0155 0.0002 386. (0.01735) BD*( 1) C 14 - H 19 ( 40.44%) 0.6359* C 14 s( 26.70%)p 2.74( 73.24%)d 0.00( 0.06%) 0.0005 -0.5163 -0.0215 -0.0013 0.0004 -0.6370 -0.0099 0.0017 0.0033 0.4025 -0.0011 0.0034 0.0001 0.4054 0.0009 0.0037 -0.0008 0.0127 0.0060 0.0146 0.0046 -0.0056 -0.0034 -0.0122 -0.0004 0.0044 -0.0002 ( 59.56%) -0.7718* H 19 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0022 -0.0005 0.0174 -0.0071 -0.0100 387. (0.01071) BD*( 1) C 15 - H 16 ( 39.54%) 0.6288* C 15 s( 22.68%)p 3.40( 77.22%)d 0.00( 0.10%) -0.0001 0.4762 -0.0089 0.0011 0.0003 -0.2948 0.0101 -0.0030 0.0006 -0.1300 0.0030 0.0001 0.0007 -0.8174 -0.0098 -0.0049 -0.0003 0.0034 -0.0017 0.0135 0.0017 0.0065 0.0003 0.0030 -0.0013 0.0265 0.0005 ( 60.46%) -0.7776* H 16 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0013 -0.0000 0.0057 0.0029 0.0140 388. (0.01010) BD*( 1) C 15 - H 17 ( 39.58%) 0.6292* C 15 s( 22.67%)p 3.41( 77.23%)d 0.00( 0.09%) -0.0001 0.4761 -0.0086 0.0005 0.0002 0.1233 0.0142 -0.0004 0.0005 -0.7926 -0.0035 -0.0047 0.0004 0.3586 0.0009 0.0036 0.0002 -0.0088 -0.0008 0.0045 -0.0001 -0.0199 -0.0000 -0.0188 -0.0023 -0.0095 0.0018 ( 60.42%) -0.7773* H 17 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0012 0.0000 -0.0012 0.0141 -0.0060 389. (0.00823) BD*( 1) C 15 - H 18 ( 39.94%) 0.6320* C 15 s( 24.16%)p 3.14( 75.76%)d 0.00( 0.08%) -0.0000 0.4915 -0.0060 -0.0018 -0.0002 -0.6285 0.0066 -0.0026 0.0007 0.4005 0.0143 -0.0035 0.0008 0.4492 0.0054 -0.0010 0.0004 -0.0170 -0.0022 -0.0173 -0.0024 0.0135 0.0007 0.0045 0.0014 -0.0024 -0.0000 ( 60.06%) -0.7750* H 18 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0015 0.0002 0.0119 -0.0066 -0.0080 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 20 78.2 211.4 78.6 212.6 1.2 -- -- -- 3. BD ( 1) C 1 - H 21 30.7 45.0 30.9 43.0 1.0 -- -- -- 4. BD ( 1) C 1 - H 22 123.9 108.5 125.0 107.7 1.3 -- -- -- 6. BD ( 1) C 2 - C 14 112.4 258.1 104.5 259.6 8.0 59.6 77.4 8.1 7. BD ( 2) C 2 - C 14 112.4 258.1 153.6 126.9 86.0 146.3 118.1 85.6 8. BD ( 1) C 3 - C 4 85.7 324.8 87.1 324.6 1.3 95.4 144.5 1.2 9. BD ( 1) C 3 - C 8 99.0 82.4 97.4 82.7 1.6 79.7 262.7 1.4 10. BD ( 2) C 3 - C 8 99.0 82.4 171.5 257.2 89.5 169.9 257.2 88.9 11. BD ( 1) C 4 - C 5 95.9 23.8 -- -- -- 84.0 205.9 2.1 12. BD ( 2) C 4 - C 5 95.9 23.8 11.2 81.8 89.9 169.8 260.8 90.3 14. BD ( 1) C 5 - C 6 99.8 82.4 100.2 80.0 2.4 -- -- -- 16. BD ( 1) C 6 - C 7 93.6 144.5 -- -- -- 86.3 322.8 1.7 17. BD ( 2) C 6 - C 7 93.6 144.5 9.6 77.6 89.8 170.4 255.3 90.1 19. BD ( 1) C 7 - C 8 84.2 203.0 83.8 204.9 1.9 95.4 21.6 1.4 22. BD ( 1) C 14 - C 15 89.1 210.9 87.5 208.0 3.4 90.0 32.4 1.7 26. BD ( 1) C 15 - H 18 59.1 148.1 58.7 146.5 1.4 -- -- -- 52. LP ( 2)Br 12 -- -- 98.3 52.9 -- -- -- -- 53. LP ( 3)Br 12 -- -- 9.5 82.4 -- -- -- -- 370. BD*( 2) C 2 - C 14 112.4 258.1 153.6 126.9 86.0 146.3 118.1 85.6 373. BD*( 2) C 3 - C 8 99.0 82.4 171.5 257.2 89.5 169.9 257.2 88.9 375. BD*( 2) C 4 - C 5 95.9 23.8 11.2 81.8 89.9 169.8 260.8 90.3 380. BD*( 2) C 6 - C 7 93.6 144.5 9.6 77.6 89.8 170.4 255.3 90.1 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 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 / 99. RY*( 2) C 3 1.21 1.70 0.041 1. BD ( 1) C 1 - C 2 /285. RY*( 1) C 14 1.31 1.74 0.043 1. BD ( 1) C 1 - C 2 /365. BD*( 1) C 1 - H 20 0.50 1.03 0.020 1. BD ( 1) C 1 - C 2 /367. BD*( 1) C 1 - H 22 0.53 1.01 0.021 1. BD ( 1) C 1 - C 2 /368. BD*( 1) C 2 - C 3 1.01 1.09 0.030 1. BD ( 1) C 1 - C 2 /369. BD*( 1) C 2 - C 14 3.16 1.28 0.057 1. BD ( 1) C 1 - C 2 /371. BD*( 1) C 3 - C 4 2.30 1.18 0.047 1. BD ( 1) C 1 - C 2 /373. BD*( 2) C 3 - C 8 0.58 0.65 0.019 1. BD ( 1) C 1 - C 2 /386. BD*( 1) C 14 - H 19 2.94 1.05 0.050 2. BD ( 1) C 1 - H 20 / 77. RY*( 2) C 2 0.69 1.55 0.029 2. BD ( 1) C 1 - H 20 /368. BD*( 1) C 2 - C 3 4.15 0.97 0.057 3. BD ( 1) C 1 - H 21 / 76. RY*( 1) C 2 0.89 1.63 0.034 3. BD ( 1) C 1 - H 21 /369. BD*( 1) C 2 - C 14 2.32 1.15 0.046 3. BD ( 1) C 1 - H 21 /370. BD*( 2) C 2 - C 14 3.60 0.56 0.041 4. BD ( 1) C 1 - H 22 / 78. RY*( 3) C 2 0.96 1.66 0.036 4. BD ( 1) C 1 - H 22 /369. BD*( 1) C 2 - C 14 1.72 1.15 0.040 4. BD ( 1) C 1 - H 22 /370. BD*( 2) C 2 - C 14 3.84 0.56 0.042 5. BD ( 1) C 2 - C 3 / 54. RY*( 1) C 1 0.80 1.37 0.030 5. BD ( 1) C 2 - C 3 /120. RY*( 1) C 4 1.03 1.74 0.038 5. BD ( 1) C 2 - C 3 /208. RY*( 1) C 8 1.24 1.96 0.044 5. BD ( 1) C 2 - C 3 /285. RY*( 1) C 14 1.74 1.75 0.050 5. BD ( 1) C 2 - C 3 /364. BD*( 1) C 1 - C 2 0.79 1.04 0.026 5. BD ( 1) C 2 - C 3 /365. BD*( 1) C 1 - H 20 0.99 1.05 0.029 5. BD ( 1) C 2 - C 3 /369. BD*( 1) C 2 - C 14 3.36 1.29 0.059 5. BD ( 1) C 2 - C 3 /371. BD*( 1) C 3 - C 4 2.56 1.19 0.049 5. BD ( 1) C 2 - C 3 /372. BD*( 1) C 3 - C 8 2.53 1.19 0.049 5. BD ( 1) C 2 - C 3 /374. BD*( 1) C 4 - C 5 2.24 1.20 0.046 5. BD ( 1) C 2 - C 3 /382. BD*( 1) C 7 - C 8 2.17 1.21 0.046 5. BD ( 1) C 2 - C 3 /385. BD*( 1) C 14 - C 15 4.31 1.06 0.061 6. BD ( 1) C 2 - C 14 / 54. RY*( 1) C 1 0.59 1.47 0.026 6. BD ( 1) C 2 - C 14 / 99. RY*( 2) C 3 1.77 1.81 0.051 6. BD ( 1) C 2 - C 14 /307. RY*( 1) C 15 1.09 1.49 0.036 6. BD ( 1) C 2 - C 14 /309. RY*( 3) C 15 0.76 2.48 0.039 6. BD ( 1) C 2 - C 14 /364. BD*( 1) C 1 - C 2 2.75 1.14 0.050 6. BD ( 1) C 2 - C 14 /368. BD*( 1) C 2 - C 3 3.34 1.20 0.057 6. BD ( 1) C 2 - C 14 /372. BD*( 1) C 3 - C 8 2.17 1.29 0.047 6. BD ( 1) C 2 - C 14 /385. BD*( 1) C 14 - C 15 2.32 1.16 0.046 6. BD ( 1) C 2 - C 14 /386. BD*( 1) C 14 - H 19 1.21 1.16 0.034 7. BD ( 2) C 2 - C 14 / 55. RY*( 2) C 1 0.65 1.30 0.027 7. BD ( 2) C 2 - C 14 /308. RY*( 2) C 15 0.74 1.31 0.028 7. BD ( 2) C 2 - C 14 /366. BD*( 1) C 1 - H 21 2.47 0.67 0.037 7. BD ( 2) C 2 - C 14 /367. BD*( 1) C 1 - H 22 2.97 0.66 0.040 7. BD ( 2) C 2 - C 14 /371. BD*( 1) C 3 - C 4 1.01 0.82 0.026 7. BD ( 2) C 2 - C 14 /372. BD*( 1) C 3 - C 8 0.97 0.83 0.026 7. BD ( 2) C 2 - C 14 /373. BD*( 2) C 3 - C 8 9.02 0.30 0.050 7. BD ( 2) C 2 - C 14 /387. BD*( 1) C 15 - H 16 2.60 0.66 0.038 7. BD ( 2) C 2 - C 14 /388. BD*( 1) C 15 - H 17 2.63 0.66 0.038 8. BD ( 1) C 3 - C 4 / 76. RY*( 1) C 2 0.74 1.82 0.033 8. BD ( 1) C 3 - C 4 /142. RY*( 1) C 5 1.12 1.69 0.039 8. BD ( 1) C 3 - C 4 /143. RY*( 2) C 5 0.93 1.38 0.032 8. BD ( 1) C 3 - C 4 /208. RY*( 1) C 8 0.86 2.01 0.037 8. BD ( 1) C 3 - C 4 /364. BD*( 1) C 1 - C 2 1.87 1.10 0.041 8. BD ( 1) C 3 - C 4 /368. BD*( 1) C 2 - C 3 2.54 1.15 0.048 8. BD ( 1) C 3 - C 4 /372. BD*( 1) C 3 - C 8 3.31 1.25 0.058 8. BD ( 1) C 3 - C 4 /374. BD*( 1) C 4 - C 5 4.39 1.26 0.067 8. BD ( 1) C 3 - C 4 /376. BD*( 1) C 4 - H 13 1.20 1.12 0.033 8. BD ( 1) C 3 - C 4 /378. BD*( 1) C 5 -Br 12 5.52 0.77 0.058 8. BD ( 1) C 3 - C 4 /384. BD*( 1) C 8 - H 9 2.56 1.12 0.048 9. BD ( 1) C 3 - C 8 / 76. RY*( 1) C 2 1.33 1.82 0.044 9. BD ( 1) C 3 - C 8 /121. RY*( 2) C 4 0.93 1.73 0.036 9. BD ( 1) C 3 - C 8 /186. RY*( 1) C 7 1.47 1.91 0.048 9. BD ( 1) C 3 - C 8 /187. RY*( 2) C 7 1.37 2.06 0.048 9. BD ( 1) C 3 - C 8 /368. BD*( 1) C 2 - C 3 2.66 1.15 0.050 9. BD ( 1) C 3 - C 8 /369. BD*( 1) C 2 - C 14 1.77 1.35 0.044 9. BD ( 1) C 3 - C 8 /371. BD*( 1) C 3 - C 4 3.36 1.25 0.058 9. BD ( 1) C 3 - C 8 /376. BD*( 1) C 4 - H 13 2.62 1.12 0.049 9. BD ( 1) C 3 - C 8 /382. BD*( 1) C 7 - C 8 3.13 1.26 0.056 9. BD ( 1) C 3 - C 8 /383. BD*( 1) C 7 - H 10 2.26 1.12 0.045 9. BD ( 1) C 3 - C 8 /384. BD*( 1) C 8 - H 9 1.10 1.13 0.031 10. BD ( 2) C 3 - C 8 /188. RY*( 3) C 7 1.41 0.81 0.033 10. BD ( 2) C 3 - C 8 /364. BD*( 1) C 1 - C 2 0.84 0.66 0.023 10. BD ( 2) C 3 - C 8 /369. BD*( 1) C 2 - C 14 0.63 0.90 0.024 10. BD ( 2) C 3 - C 8 /370. BD*( 2) C 2 - C 14 8.21 0.31 0.049 10. BD ( 2) C 3 - C 8 /375. BD*( 2) C 4 - C 5 20.95 0.27 0.067 10. BD ( 2) C 3 - C 8 /380. BD*( 2) C 6 - C 7 22.29 0.28 0.071 11. BD ( 1) C 4 - C 5 / 98. RY*( 1) C 3 2.03 1.97 0.057 11. BD ( 1) C 4 - C 5 /100. RY*( 3) C 3 0.56 2.02 0.030 11. BD ( 1) C 4 - C 5 /164. RY*( 1) C 6 1.91 1.89 0.054 11. BD ( 1) C 4 - C 5 /165. RY*( 2) C 6 0.71 1.74 0.031 11. BD ( 1) C 4 - C 5 /368. BD*( 1) C 2 - C 3 2.92 1.19 0.053 11. BD ( 1) C 4 - C 5 /371. BD*( 1) C 3 - C 4 3.76 1.29 0.062 11. BD ( 1) C 4 - C 5 /376. BD*( 1) C 4 - H 13 1.59 1.16 0.038 11. BD ( 1) C 4 - C 5 /377. BD*( 1) C 5 - C 6 3.34 1.29 0.059 11. BD ( 1) C 4 - C 5 /381. BD*( 1) C 6 - H 11 2.32 1.16 0.046 12. BD ( 2) C 4 - C 5 /166. RY*( 3) C 6 2.08 0.80 0.040 12. BD ( 2) C 4 - C 5 /245. RY*( 1)Br 12 1.44 0.88 0.034 12. BD ( 2) C 4 - C 5 /373. BD*( 2) C 3 - C 8 18.24 0.30 0.067 12. BD ( 2) C 4 - C 5 /380. BD*( 2) C 6 - C 7 18.79 0.30 0.067 13. BD ( 1) C 4 - H 13 / 98. RY*( 1) C 3 1.30 1.76 0.043 13. BD ( 1) C 4 - H 13 / 99. RY*( 2) C 3 0.55 1.60 0.027 13. BD ( 1) C 4 - H 13 /101. RY*( 4) C 3 0.67 2.63 0.038 13. BD ( 1) C 4 - H 13 /142. RY*( 1) C 5 1.15 1.52 0.037 13. BD ( 1) C 4 - H 13 /146. RY*( 5) C 5 0.50 2.31 0.031 13. BD ( 1) C 4 - H 13 /371. BD*( 1) C 3 - C 4 0.97 1.07 0.029 13. BD ( 1) C 4 - H 13 /372. BD*( 1) C 3 - C 8 4.16 1.08 0.060 13. BD ( 1) C 4 - H 13 /374. BD*( 1) C 4 - C 5 1.31 1.09 0.034 13. BD ( 1) C 4 - H 13 /377. BD*( 1) C 5 - C 6 4.62 1.08 0.063 14. BD ( 1) C 5 - C 6 /120. RY*( 1) C 4 2.13 1.83 0.056 14. BD ( 1) C 5 - C 6 /121. RY*( 2) C 4 0.61 1.76 0.029 14. BD ( 1) C 5 - C 6 /186. RY*( 1) C 7 1.36 1.95 0.046 14. BD ( 1) C 5 - C 6 /187. RY*( 2) C 7 1.26 2.10 0.046 14. BD ( 1) C 5 - C 6 /374. BD*( 1) C 4 - C 5 3.39 1.30 0.059 14. BD ( 1) C 5 - C 6 /376. BD*( 1) C 4 - H 13 2.42 1.16 0.047 14. BD ( 1) C 5 - C 6 /379. BD*( 1) C 6 - C 7 3.12 1.29 0.057 14. BD ( 1) C 5 - C 6 /381. BD*( 1) C 6 - H 11 1.50 1.16 0.037 14. BD ( 1) C 5 - C 6 /383. BD*( 1) C 7 - H 10 2.13 1.16 0.044 15. BD ( 1) C 5 -Br 12 /120. RY*( 1) C 4 0.93 1.74 0.036 15. BD ( 1) C 5 -Br 12 /164. RY*( 1) C 6 0.84 1.80 0.035 15. BD ( 1) C 5 -Br 12 /371. BD*( 1) C 3 - C 4 3.03 1.19 0.054 15. BD ( 1) C 5 -Br 12 /379. BD*( 1) C 6 - C 7 2.71 1.20 0.051 16. BD ( 1) C 6 - C 7 /142. RY*( 1) C 5 0.60 1.70 0.029 16. BD ( 1) C 6 - C 7 /143. RY*( 2) C 5 1.35 1.39 0.039 16. BD ( 1) C 6 - C 7 /208. RY*( 1) C 8 1.03 2.02 0.041 16. BD ( 1) C 6 - C 7 /209. RY*( 2) C 8 1.77 2.04 0.054 16. BD ( 1) C 6 - C 7 /377. BD*( 1) C 5 - C 6 4.01 1.26 0.064 16. BD ( 1) C 6 - C 7 /378. BD*( 1) C 5 -Br 12 5.98 0.79 0.061 16. BD ( 1) C 6 - C 7 /381. BD*( 1) C 6 - H 11 1.15 1.13 0.032 16. BD ( 1) C 6 - C 7 /382. BD*( 1) C 7 - C 8 2.68 1.27 0.052 16. BD ( 1) C 6 - C 7 /383. BD*( 1) C 7 - H 10 0.94 1.13 0.029 16. BD ( 1) C 6 - C 7 /384. BD*( 1) C 8 - H 9 2.38 1.14 0.047 17. BD ( 2) C 6 - C 7 /144. RY*( 3) C 5 0.71 1.04 0.027 17. BD ( 2) C 6 - C 7 /210. RY*( 3) C 8 0.92 0.79 0.026 17. BD ( 2) C 6 - C 7 /373. BD*( 2) C 3 - C 8 18.91 0.29 0.066 17. BD ( 2) C 6 - C 7 /375. BD*( 2) C 4 - C 5 21.42 0.27 0.069 18. BD ( 1) C 6 - H 11 /142. RY*( 1) C 5 1.52 1.53 0.043 18. BD ( 1) C 6 - H 11 /146. RY*( 5) C 5 0.53 2.32 0.031 18. BD ( 1) C 6 - H 11 /186. RY*( 1) C 7 1.38 1.75 0.044 18. BD ( 1) C 6 - H 11 /374. BD*( 1) C 4 - C 5 4.51 1.09 0.063 18. BD ( 1) C 6 - H 11 /377. BD*( 1) C 5 - C 6 1.23 1.09 0.033 18. BD ( 1) C 6 - H 11 /379. BD*( 1) C 6 - C 7 0.80 1.09 0.026 18. BD ( 1) C 6 - H 11 /382. BD*( 1) C 7 - C 8 3.58 1.10 0.056 19. BD ( 1) C 7 - C 8 / 98. RY*( 1) C 3 0.87 1.94 0.037 19. BD ( 1) C 7 - C 8 / 99. RY*( 2) C 3 1.38 1.78 0.045 19. BD ( 1) C 7 - C 8 /165. RY*( 2) C 6 2.32 1.71 0.056 19. BD ( 1) C 7 - C 8 /368. BD*( 1) C 2 - C 3 3.50 1.17 0.057 19. BD ( 1) C 7 - C 8 /372. BD*( 1) C 3 - C 8 3.49 1.26 0.059 19. BD ( 1) C 7 - C 8 /379. BD*( 1) C 6 - C 7 2.77 1.27 0.053 19. BD ( 1) C 7 - C 8 /381. BD*( 1) C 6 - H 11 2.45 1.13 0.047 19. BD ( 1) C 7 - C 8 /383. BD*( 1) C 7 - H 10 1.04 1.13 0.031 19. BD ( 1) C 7 - C 8 /384. BD*( 1) C 8 - H 9 1.08 1.14 0.031 20. BD ( 1) C 7 - H 10 /164. RY*( 1) C 6 1.40 1.68 0.044 20. BD ( 1) C 7 - H 10 /208. RY*( 1) C 8 1.53 1.84 0.048 20. BD ( 1) C 7 - H 10 /212. RY*( 5) C 8 0.66 2.16 0.034 20. BD ( 1) C 7 - H 10 /372. BD*( 1) C 3 - C 8 4.02 1.08 0.059 20. BD ( 1) C 7 - H 10 /377. BD*( 1) C 5 - C 6 3.65 1.08 0.056 20. BD ( 1) C 7 - H 10 /379. BD*( 1) C 6 - C 7 0.55 1.08 0.022 20. BD ( 1) C 7 - H 10 /382. BD*( 1) C 7 - C 8 0.62 1.09 0.023 20. BD ( 1) C 7 - H 10 /384. BD*( 1) C 8 - H 9 0.52 0.95 0.020 21. BD ( 1) C 8 - H 9 / 98. RY*( 1) C 3 2.02 1.75 0.053 21. BD ( 1) C 8 - H 9 /186. RY*( 1) C 7 1.30 1.74 0.043 21. BD ( 1) C 8 - H 9 /371. BD*( 1) C 3 - C 4 4.35 1.07 0.061 21. BD ( 1) C 8 - H 9 /372. BD*( 1) C 3 - C 8 0.82 1.08 0.027 21. BD ( 1) C 8 - H 9 /379. BD*( 1) C 6 - C 7 3.87 1.08 0.058 21. BD ( 1) C 8 - H 9 /382. BD*( 1) C 7 - C 8 0.72 1.09 0.025 21. BD ( 1) C 8 - H 9 /383. BD*( 1) C 7 - H 10 0.52 0.95 0.020 22. BD ( 1) C 14 - C 15 / 76. RY*( 1) C 2 2.13 1.76 0.055 22. BD ( 1) C 14 - C 15 / 78. RY*( 3) C 2 0.66 1.79 0.031 22. BD ( 1) C 14 - C 15 /368. BD*( 1) C 2 - C 3 4.04 1.10 0.060 22. BD ( 1) C 14 - C 15 /369. BD*( 1) C 2 - C 14 3.36 1.29 0.059 22. BD ( 1) C 14 - C 15 /387. BD*( 1) C 15 - H 16 0.55 1.02 0.021 22. BD ( 1) C 14 - C 15 /388. BD*( 1) C 15 - H 17 0.54 1.02 0.021 23. BD ( 1) C 14 - H 19 / 77. RY*( 2) C 2 3.06 1.55 0.062 23. BD ( 1) C 14 - H 19 / 78. RY*( 3) C 2 0.65 1.66 0.029 23. BD ( 1) C 14 - H 19 / 79. RY*( 4) C 2 0.59 2.92 0.037 23. BD ( 1) C 14 - H 19 /307. RY*( 1) C 15 0.74 1.26 0.027 23. BD ( 1) C 14 - H 19 /309. RY*( 3) C 15 0.51 2.25 0.030 23. BD ( 1) C 14 - H 19 /364. BD*( 1) C 1 - C 2 7.84 0.91 0.076 23. BD ( 1) C 14 - H 19 /369. BD*( 1) C 2 - C 14 1.31 1.15 0.035 23. BD ( 1) C 14 - H 19 /389. BD*( 1) C 15 - H 18 2.56 0.90 0.043 24. BD ( 1) C 15 - H 16 /287. RY*( 3) C 14 0.52 1.65 0.026 24. BD ( 1) C 15 - H 16 /369. BD*( 1) C 2 - C 14 2.13 1.15 0.044 24. BD ( 1) C 15 - H 16 /370. BD*( 2) C 2 - C 14 3.40 0.56 0.040 25. BD ( 1) C 15 - H 17 /369. BD*( 1) C 2 - C 14 1.77 1.15 0.040 25. BD ( 1) C 15 - H 17 /370. BD*( 2) C 2 - C 14 4.42 0.56 0.045 26. BD ( 1) C 15 - H 18 /286. RY*( 2) C 14 0.54 1.49 0.025 26. BD ( 1) C 15 - H 18 /287. RY*( 3) C 14 0.55 1.65 0.027 26. BD ( 1) C 15 - H 18 /386. BD*( 1) C 14 - H 19 3.43 0.94 0.051 27. CR ( 1) C 1 / 76. RY*( 1) C 2 1.03 11.15 0.096 27. CR ( 1) C 1 /369. BD*( 1) C 2 - C 14 0.67 10.68 0.076 28. CR ( 1) C 2 / 56. RY*( 3) C 1 0.60 11.20 0.073 28. CR ( 1) C 2 / 98. RY*( 1) C 3 0.94 11.27 0.092 28. CR ( 1) C 2 /286. RY*( 2) C 14 0.82 11.02 0.085 28. CR ( 1) C 2 /287. RY*( 3) C 14 1.08 11.18 0.098 28. CR ( 1) C 2 /369. BD*( 1) C 2 - C 14 1.10 10.69 0.097 28. CR ( 1) C 2 /371. BD*( 1) C 3 - C 4 0.63 10.59 0.074 28. CR ( 1) C 2 /372. BD*( 1) C 3 - C 8 0.66 10.59 0.075 28. CR ( 1) C 2 /385. BD*( 1) C 14 - C 15 1.24 10.46 0.102 29. CR ( 1) C 3 / 77. RY*( 2) C 2 0.79 11.09 0.084 29. CR ( 1) C 3 /121. RY*( 2) C 4 0.72 11.08 0.080 29. CR ( 1) C 3 /209. RY*( 2) C 8 1.10 11.38 0.100 29. CR ( 1) C 3 /364. BD*( 1) C 1 - C 2 0.51 10.45 0.065 29. CR ( 1) C 3 /369. BD*( 1) C 2 - C 14 0.61 10.70 0.072 29. CR ( 1) C 3 /374. BD*( 1) C 4 - C 5 0.73 10.61 0.079 29. CR ( 1) C 3 /382. BD*( 1) C 7 - C 8 0.68 10.61 0.076 30. CR ( 1) C 4 / 99. RY*( 2) C 3 1.56 11.11 0.118 30. CR ( 1) C 4 /100. RY*( 3) C 3 0.55 11.32 0.070 30. CR ( 1) C 4 /143. RY*( 2) C 5 2.70 10.72 0.152 30. CR ( 1) C 4 /368. BD*( 1) C 2 - C 3 0.78 10.49 0.081 30. CR ( 1) C 4 /372. BD*( 1) C 3 - C 8 0.79 10.59 0.082 30. CR ( 1) C 4 /377. BD*( 1) C 5 - C 6 1.05 10.59 0.095 30. CR ( 1) C 4 /378. BD*( 1) C 5 -Br 12 1.02 10.11 0.092 31. CR ( 1) C 5 /121. RY*( 2) C 4 1.85 11.13 0.128 31. CR ( 1) C 5 /165. RY*( 2) C 6 1.91 11.10 0.130 31. CR ( 1) C 5 /371. BD*( 1) C 3 - C 4 0.77 10.65 0.081 31. CR ( 1) C 5 /374. BD*( 1) C 4 - C 5 0.65 10.67 0.075 31. CR ( 1) C 5 /377. BD*( 1) C 5 - C 6 0.59 10.66 0.071 31. CR ( 1) C 5 /378. BD*( 1) C 5 -Br 12 2.63 10.18 0.147 31. CR ( 1) C 5 /379. BD*( 1) C 6 - C 7 0.62 10.66 0.073 32. CR ( 1) C 6 /142. RY*( 1) C 5 0.78 11.03 0.083 32. CR ( 1) C 6 /143. RY*( 2) C 5 2.18 10.72 0.137 32. CR ( 1) C 6 /187. RY*( 2) C 7 1.38 11.40 0.112 32. CR ( 1) C 6 /374. BD*( 1) C 4 - C 5 1.02 10.60 0.094 32. CR ( 1) C 6 /378. BD*( 1) C 5 -Br 12 1.07 10.12 0.094 32. CR ( 1) C 6 /382. BD*( 1) C 7 - C 8 0.75 10.60 0.080 33. CR ( 1) C 7 /164. RY*( 1) C 6 0.53 11.20 0.069 33. CR ( 1) C 7 /165. RY*( 2) C 6 1.06 11.04 0.096 33. CR ( 1) C 7 /209. RY*( 2) C 8 1.43 11.37 0.114 33. CR ( 1) C 7 /372. BD*( 1) C 3 - C 8 0.81 10.59 0.083 33. CR ( 1) C 7 /377. BD*( 1) C 5 - C 6 0.72 10.60 0.078 34. CR ( 1) C 8 / 98. RY*( 1) C 3 1.09 11.27 0.099 34. CR ( 1) C 8 / 99. RY*( 2) C 3 0.72 11.11 0.080 34. CR ( 1) C 8 /187. RY*( 2) C 7 1.57 11.40 0.119 34. CR ( 1) C 8 /368. BD*( 1) C 2 - C 3 0.86 10.49 0.085 34. CR ( 1) C 8 /371. BD*( 1) C 3 - C 4 0.77 10.58 0.081 34. CR ( 1) C 8 /379. BD*( 1) C 6 - C 7 0.75 10.59 0.080 37. CR ( 3)Br 12 /142. RY*( 1) C 5 1.66 12.55 0.129 37. CR ( 3)Br 12 /374. BD*( 1) C 4 - C 5 0.83 12.11 0.090 37. CR ( 3)Br 12 /377. BD*( 1) C 5 - C 6 0.81 12.10 0.089 49. CR ( 1) C 14 / 77. RY*( 2) C 2 1.73 11.08 0.124 49. CR ( 1) C 14 / 78. RY*( 3) C 2 1.10 11.19 0.099 49. CR ( 1) C 14 /309. RY*( 3) C 15 0.67 11.77 0.079 49. CR ( 1) C 14 /364. BD*( 1) C 1 - C 2 1.36 10.44 0.107 49. CR ( 1) C 14 /368. BD*( 1) C 2 - C 3 1.00 10.49 0.092 49. CR ( 1) C 14 /369. BD*( 1) C 2 - C 14 0.92 10.68 0.089 50. CR ( 1) C 15 /369. BD*( 1) C 2 - C 14 0.73 10.68 0.079 51. LP ( 1)Br 12 /142. RY*( 1) C 5 2.29 1.99 0.060 51. LP ( 1)Br 12 /374. BD*( 1) C 4 - C 5 1.58 1.55 0.044 51. LP ( 1)Br 12 /377. BD*( 1) C 5 - C 6 1.56 1.55 0.044 52. LP ( 2)Br 12 /143. RY*( 2) C 5 0.72 0.98 0.024 52. LP ( 2)Br 12 /374. BD*( 1) C 4 - C 5 3.20 0.86 0.047 52. LP ( 2)Br 12 /377. BD*( 1) C 5 - C 6 3.21 0.85 0.047 53. LP ( 3)Br 12 /144. RY*( 3) C 5 0.60 1.08 0.023 53. LP ( 3)Br 12 /375. BD*( 2) C 4 - C 5 9.42 0.31 0.052 370. BD*( 2) C 2 - C 14 /367. BD*( 1) C 1 - H 22 0.51 0.33 0.048 373. BD*( 2) C 3 - C 8 /210. RY*( 3) C 8 2.88 0.51 0.080 373. BD*( 2) C 3 - C 8 /364. BD*( 1) C 1 - C 2 0.69 0.38 0.033 373. BD*( 2) C 3 - C 8 /370. BD*( 2) C 2 - C 14 25.65 0.03 0.054 375. BD*( 2) C 4 - C 5 /122. RY*( 3) C 4 3.05 0.73 0.097 375. BD*( 2) C 4 - C 5 /144. RY*( 3) C 5 1.21 0.77 0.062 375. BD*( 2) C 4 - C 5 /166. RY*( 3) C 6 0.83 0.51 0.042 375. BD*( 2) C 4 - C 5 /373. BD*( 2) C 3 - C 8 205.07 0.02 0.084 380. BD*( 2) C 6 - C 7 /166. RY*( 3) C 6 1.73 0.50 0.064 380. BD*( 2) C 6 - C 7 /188. RY*( 3) C 7 1.39 0.54 0.059 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C10H11Br) 1. BD ( 1) C 1 - C 2 1.97758 -0.62615 369(g),386(v),371(v),285(v) 99(v),368(g),373(v),367(g) 365(g) 2. BD ( 1) C 1 - H 20 1.98655 -0.50813 368(v),77(v) 3. BD ( 1) C 1 - H 21 1.98173 -0.50133 370(v),369(v),76(v) 4. BD ( 1) C 1 - H 22 1.97584 -0.50361 370(v),369(v),78(v) 5. BD ( 1) C 2 - C 3 1.96624 -0.63837 385(v),369(g),371(g),372(g) 374(v),382(v),285(v),208(v) 120(v),365(v),54(v),364(g) 6. BD ( 1) C 2 - C 14 1.97830 -0.73568 368(g),364(g),385(g),372(v) 99(v),386(g),307(v),309(v) 54(v) 7. BD ( 2) C 2 - C 14 1.91055 -0.27232 373(v),367(v),388(v),387(v) 366(v),371(v),372(v),308(v) 55(v) 8. BD ( 1) C 3 - C 4 1.96137 -0.69352 378(v),374(g),372(g),384(v) 368(g),364(v),376(g),142(v) 143(v),208(v),76(v) 9. BD ( 1) C 3 - C 8 1.97119 -0.69534 371(g),382(g),368(g),376(v) 383(v),369(v),186(v),187(v) 76(v),384(g),121(v) 10. BD ( 2) C 3 - C 8 1.63263 -0.25383 380(v),375(v),370(v),188(v) 364(v),369(v) 11. BD ( 1) C 4 - C 5 1.97870 -0.73484 371(g),377(g),368(v),381(v) 98(v),164(v),376(g),165(v) 100(v) 12. BD ( 2) C 4 - C 5 1.69296 -0.27418 380(v),373(v),166(v),245(v) 13. BD ( 1) C 4 - H 13 1.97619 -0.52223 377(v),372(v),98(v),374(g) 142(v),371(g),101(v),99(v) 146(v) 14. BD ( 1) C 5 - C 6 1.97907 -0.73307 374(g),379(g),376(v),120(v) 383(v),381(g),186(v),187(v) 121(v) 15. BD ( 1) C 5 -Br 12 1.98366 -0.64219 371(v),379(v),120(v),164(v) 16. BD ( 1) C 6 - C 7 1.96845 -0.70501 378(v),377(g),382(g),384(v) 209(v),143(v),381(g),208(v) 383(g),142(v) 17. BD ( 2) C 6 - C 7 1.66317 -0.26005 375(v),373(v),210(v),144(v) 18. BD ( 1) C 6 - H 11 1.97786 -0.52654 374(v),382(v),142(v),186(v) 377(g),379(g),146(v) 19. BD ( 1) C 7 - C 8 1.97806 -0.70649 368(v),372(g),379(g),381(v) 165(v),99(v),384(g),383(g) 98(v) 20. BD ( 1) C 7 - H 10 1.97797 -0.52276 372(v),377(v),208(v),164(v) 212(v),382(g),379(g),384(v) 21. BD ( 1) C 8 - H 9 1.97787 -0.52110 371(v),379(v),98(v),186(v) 372(g),382(g),383(v) 22. BD ( 1) C 14 - C 15 1.98601 -0.63740 368(v),369(g),76(v),78(v) 387(g),388(g) 23. BD ( 1) C 14 - H 19 1.97030 -0.50373 364(v),77(v),389(v),369(g) 307(v),78(v),79(v),309(v) 24. BD ( 1) C 15 - H 16 1.97584 -0.50064 370(v),369(v),287(v) 25. BD ( 1) C 15 - H 17 1.97679 -0.50079 370(v),369(v) 26. BD ( 1) C 15 - H 18 1.98803 -0.50952 386(v),287(v),286(v) 27. CR ( 1) C 1 1.99928 -10.02769 76(v),369(v) 28. CR ( 1) C 2 1.99891 -10.03954 385(v),369(g),287(v),98(v) 286(v),372(v),371(v),56(v) 29. CR ( 1) C 3 1.99896 -10.04573 209(v),77(v),374(v),121(v) 382(v),369(v),364(v) 30. CR ( 1) C 4 1.99885 -10.03134 143(v),99(v),377(v),378(v) 372(v),368(v),100(v),374(g) 31. CR ( 1) C 5 1.99858 -10.10023 378(g),165(v),121(v),371(v) 374(g),379(v),377(g) 32. CR ( 1) C 6 1.99893 -10.03447 143(v),187(v),378(v),374(v) 142(v),382(v),377(g) 33. CR ( 1) C 7 1.99915 -10.03979 209(v),165(v),372(v),377(v) 164(v) 34. CR ( 1) C 8 1.99906 -10.03290 187(v),98(v),368(v),371(v) 379(v),99(v) 35. CR ( 1)Br 12 2.00000 -481.31023 36. CR ( 2)Br 12 2.00000 -60.72391 37. CR ( 3)Br 12 1.99977 -11.54542 142(v),374(v),377(v) 38. CR ( 4)Br 12 2.00000 -56.04263 39. CR ( 5)Br 12 1.99990 -6.75182 40. CR ( 6)Br 12 2.00000 -56.04151 41. CR ( 7)Br 12 1.99994 -6.74912 42. CR ( 8)Br 12 2.00000 -56.04029 43. CR ( 9)Br 12 1.99999 -6.74617 44. CR ( 10)Br 12 1.99976 -2.62611 45. CR ( 11)Br 12 1.99995 -2.62301 46. CR ( 12)Br 12 1.99997 -2.62009 47. CR ( 13)Br 12 1.99991 -2.62622 48. CR ( 14)Br 12 1.99990 -2.61995 49. CR ( 1) C 14 1.99897 -10.03003 77(v),364(v),78(v),368(v) 369(g),309(v) 50. CR ( 1) C 15 1.99933 -10.02959 369(v) 51. LP ( 1)Br 12 1.99344 -0.98857 142(v),374(v),377(v) 52. LP ( 2)Br 12 1.97701 -0.29595 377(v),374(v),143(v) 53. LP ( 3)Br 12 1.94034 -0.29489 375(v),144(v) 54. RY*( 1) C 1 0.00267 0.73391 55. RY*( 2) C 1 0.00091 1.02624 56. RY*( 3) C 1 0.00075 1.16056 57. RY*( 4) C 1 0.00036 1.59805 58. RY*( 5) C 1 0.00023 1.19936 59. RY*( 6) C 1 0.00020 0.70225 60. RY*( 7) C 1 0.00009 1.35757 61. RY*( 8) C 1 0.00005 1.22692 62. RY*( 9) C 1 0.00003 1.22664 63. RY*( 10) C 1 0.00002 2.25381 64. RY*( 11) C 1 0.00002 1.61955 65. RY*( 12) C 1 0.00001 2.19605 66. RY*( 13) C 1 0.00001 1.65999 67. RY*( 14) C 1 0.00000 2.92921 68. RY*( 15) C 1 0.00001 1.66206 69. RY*( 16) C 1 0.00000 2.88849 70. RY*( 17) C 1 0.00000 21.90577 71. RY*( 18) C 1 0.00000 2.54523 72. RY*( 19) C 1 0.00000 2.98836 73. RY*( 20) C 1 0.00000 2.88035 74. RY*( 21) C 1 0.00001 2.80648 75. RY*( 22) C 1 0.00001 2.36997 76. RY*( 1) C 2 0.00568 1.12408 77. RY*( 2) C 2 0.00520 1.04610 78. RY*( 3) C 2 0.00198 1.15661 79. RY*( 4) C 2 0.00109 2.41577 80. RY*( 5) C 2 0.00053 1.18130 81. RY*( 6) C 2 0.00039 2.19031 82. RY*( 7) C 2 0.00031 1.77359 83. RY*( 8) C 2 0.00029 2.15373 84. RY*( 9) C 2 0.00022 2.20109 85. RY*( 10) C 2 0.00017 2.18198 86. RY*( 11) C 2 0.00010 2.30739 87. RY*( 12) C 2 0.00008 3.25930 88. RY*( 13) C 2 0.00006 1.56394 89. RY*( 14) C 2 0.00003 3.24521 90. RY*( 15) C 2 0.00003 1.64141 91. RY*( 16) C 2 0.00003 2.95492 92. RY*( 17) C 2 0.00000 2.60914 93. RY*( 18) C 2 0.00000 2.85178 94. RY*( 19) C 2 0.00000 20.25910 95. RY*( 20) C 2 0.00001 0.88574 96. RY*( 21) C 2 0.00001 2.50477 97. RY*( 22) C 2 0.00000 2.92983 98. RY*( 1) C 3 0.00687 1.23282 99. RY*( 2) C 3 0.00558 1.07784 100. RY*( 3) C 3 0.00132 1.28977 101. RY*( 4) C 3 0.00125 2.11019 102. RY*( 5) C 3 0.00084 2.10531 103. RY*( 6) C 3 0.00053 2.60032 104. RY*( 7) C 3 0.00043 1.90314 105. RY*( 8) C 3 0.00035 1.39097 106. RY*( 9) C 3 0.00030 1.95630 107. RY*( 10) C 3 0.00023 2.09357 108. RY*( 11) C 3 0.00014 3.32425 109. RY*( 12) C 3 0.00007 1.62021 110. RY*( 13) C 3 0.00006 3.48915 111. RY*( 14) C 3 0.00005 3.35103 112. RY*( 15) C 3 0.00004 1.85846 113. RY*( 16) C 3 0.00003 2.95544 114. RY*( 17) C 3 0.00001 1.94450 115. RY*( 18) C 3 0.00000 18.83659 116. RY*( 19) C 3 0.00001 1.08974 117. RY*( 20) C 3 0.00000 2.51160 118. RY*( 21) C 3 0.00001 2.84808 119. RY*( 22) C 3 0.00000 3.43490 120. RY*( 1) C 4 0.00614 1.09681 121. RY*( 2) C 4 0.00341 1.03041 122. RY*( 3) C 4 0.00116 0.74061 123. RY*( 4) C 4 0.00104 1.34817 124. RY*( 5) C 4 0.00076 1.49342 125. RY*( 6) C 4 0.00048 1.82756 126. RY*( 7) C 4 0.00032 1.71936 127. RY*( 8) C 4 0.00021 2.92286 128. RY*( 9) C 4 0.00020 1.89330 129. RY*( 10) C 4 0.00013 1.49265 130. RY*( 11) C 4 0.00006 2.71882 131. RY*( 12) C 4 0.00006 2.11291 132. RY*( 13) C 4 0.00004 1.70550 133. RY*( 14) C 4 0.00003 1.17688 134. RY*( 15) C 4 0.00002 1.50515 135. RY*( 16) C 4 0.00002 5.79959 136. RY*( 17) C 4 0.00000 17.08357 137. RY*( 18) C 4 0.00000 3.40588 138. RY*( 19) C 4 0.00001 3.94623 139. RY*( 20) C 4 0.00000 2.86804 140. RY*( 21) C 4 0.00000 1.68749 141. RY*( 22) C 4 0.00000 3.49379 142. RY*( 1) C 5 0.00704 0.99983 143. RY*( 2) C 5 0.00596 0.68778 144. RY*( 3) C 5 0.00255 0.78094 145. RY*( 4) C 5 0.00073 1.28828 146. RY*( 5) C 5 0.00062 1.79002 147. RY*( 6) C 5 0.00056 2.46605 148. RY*( 7) C 5 0.00042 2.13918 149. RY*( 8) C 5 0.00031 2.42613 150. RY*( 9) C 5 0.00016 1.42959 151. RY*( 10) C 5 0.00013 2.94387 152. RY*( 11) C 5 0.00008 1.15001 153. RY*( 12) C 5 0.00006 2.38542 154. RY*( 13) C 5 0.00005 2.58375 155. RY*( 14) C 5 0.00002 2.21451 156. RY*( 15) C 5 0.00002 2.92987 157. RY*( 16) C 5 0.00003 3.72192 158. RY*( 17) C 5 0.00002 2.46669 159. RY*( 18) C 5 0.00000 1.92921 160. RY*( 19) C 5 0.00000 3.02219 161. RY*( 20) C 5 0.00000 17.79870 162. RY*( 21) C 5 0.00000 2.30381 163. RY*( 22) C 5 0.00000 3.24919 164. RY*( 1) C 6 0.00635 1.15651 165. RY*( 2) C 6 0.00285 1.00249 166. RY*( 3) C 6 0.00132 0.52574 167. RY*( 4) C 6 0.00092 1.38893 168. RY*( 5) C 6 0.00065 1.65290 169. RY*( 6) C 6 0.00039 2.59632 170. RY*( 7) C 6 0.00028 1.98026 171. RY*( 8) C 6 0.00015 1.23985 172. RY*( 9) C 6 0.00010 2.35532 173. RY*( 10) C 6 0.00007 2.44016 174. RY*( 11) C 6 0.00004 2.19903 175. RY*( 12) C 6 0.00003 1.43791 176. RY*( 13) C 6 0.00001 1.61200 177. RY*( 14) C 6 0.00000 3.17570 178. RY*( 15) C 6 0.00001 2.68257 179. RY*( 16) C 6 0.00000 3.12484 180. RY*( 17) C 6 0.00000 20.26719 181. RY*( 18) C 6 0.00000 1.53555 182. RY*( 19) C 6 0.00001 2.68297 183. RY*( 20) C 6 0.00000 0.52831 184. RY*( 21) C 6 0.00000 2.82362 185. RY*( 22) C 6 0.00000 3.50882 186. RY*( 1) C 7 0.00659 1.21911 187. RY*( 2) C 7 0.00222 1.36508 188. RY*( 3) C 7 0.00073 0.55713 189. RY*( 4) C 7 0.00066 1.91328 190. RY*( 5) C 7 0.00060 1.71530 191. RY*( 6) C 7 0.00044 2.71105 192. RY*( 7) C 7 0.00020 2.23157 193. RY*( 8) C 7 0.00013 1.84333 194. RY*( 9) C 7 0.00007 1.71733 195. RY*( 10) C 7 0.00006 2.32723 196. RY*( 11) C 7 0.00004 3.32026 197. RY*( 12) C 7 0.00003 1.13664 198. RY*( 13) C 7 0.00002 1.86721 199. RY*( 14) C 7 0.00000 2.60186 200. RY*( 15) C 7 0.00000 19.56897 201. RY*( 16) C 7 0.00000 1.66107 202. RY*( 17) C 7 0.00001 2.84628 203. RY*( 18) C 7 0.00000 3.25940 204. RY*( 19) C 7 0.00000 2.82505 205. RY*( 20) C 7 0.00001 1.30623 206. RY*( 21) C 7 0.00000 0.46660 207. RY*( 22) C 7 0.00000 3.33223 208. RY*( 1) C 8 0.00553 1.31834 209. RY*( 2) C 8 0.00210 1.33116 210. RY*( 3) C 8 0.00102 0.53407 211. RY*( 4) C 8 0.00069 1.93817 212. RY*( 5) C 8 0.00058 1.63543 213. RY*( 6) C 8 0.00040 2.45304 214. RY*( 7) C 8 0.00028 1.82439 215. RY*( 8) C 8 0.00020 2.23659 216. RY*( 9) C 8 0.00014 0.93070 217. RY*( 10) C 8 0.00013 1.49815 218. RY*( 11) C 8 0.00007 1.50520 219. RY*( 12) C 8 0.00005 1.57147 220. RY*( 13) C 8 0.00002 2.22433 221. RY*( 14) C 8 0.00002 3.51562 222. RY*( 15) C 8 0.00002 3.36117 223. RY*( 16) C 8 0.00002 3.32032 224. RY*( 17) C 8 0.00000 18.04571 225. RY*( 18) C 8 0.00000 2.88362 226. RY*( 19) C 8 0.00000 1.94063 227. RY*( 20) C 8 0.00000 2.85108 228. RY*( 21) C 8 0.00000 2.68975 229. RY*( 22) C 8 0.00000 3.33598 230. RY*( 1) H 9 0.00067 1.33518 231. RY*( 2) H 9 0.00022 1.96249 232. RY*( 3) H 9 0.00015 2.11388 233. RY*( 4) H 9 0.00006 2.56484 234. RY*( 5) H 9 0.00004 2.60378 235. RY*( 1) H 10 0.00060 1.10997 236. RY*( 2) H 10 0.00020 1.91289 237. RY*( 3) H 10 0.00017 2.13997 238. RY*( 4) H 10 0.00006 2.55817 239. RY*( 5) H 10 0.00004 2.66562 240. RY*( 1) H 11 0.00077 1.15684 241. RY*( 2) H 11 0.00023 1.91084 242. RY*( 3) H 11 0.00020 2.14393 243. RY*( 4) H 11 0.00006 2.55175 244. RY*( 5) H 11 0.00003 2.59778 245. RY*( 1)Br 12 0.00307 0.60472 246. RY*( 2)Br 12 0.00128 0.66059 247. RY*( 3)Br 12 0.00071 0.57150 248. RY*( 4)Br 12 0.00018 0.78986 249. RY*( 5)Br 12 0.00016 0.43485 250. RY*( 6)Br 12 0.00009 0.59488 251. RY*( 7)Br 12 0.00005 0.74276 252. RY*( 8)Br 12 0.00003 1.13212 253. RY*( 9)Br 12 0.00001 1.76892 254. RY*( 10)Br 12 0.00000 285.09264 255. RY*( 11)Br 12 0.00000 103.39775 256. RY*( 12)Br 12 0.00000 956.83122 257. RY*( 13)Br 12 0.00001 2.07186 258. RY*( 14)Br 12 0.00000 11.98715 259. RY*( 15)Br 12 0.00000 285.05989 260. RY*( 16)Br 12 0.00001 0.66738 261. RY*( 17)Br 12 0.00001 0.47111 262. RY*( 18)Br 12 0.00000 1.92387 263. RY*( 19)Br 12 0.00000 12.04214 264. RY*( 20)Br 12 0.00000 285.05344 265. RY*( 21)Br 12 0.00000 0.48800 266. RY*( 22)Br 12 0.00000 1.84433 267. RY*( 23)Br 12 0.00000 5.93031 268. RY*( 24)Br 12 0.00000 14.92131 269. RY*( 25)Br 12 0.00000 1.74744 270. RY*( 26)Br 12 0.00000 6.20223 271. RY*( 27)Br 12 0.00000 11.91679 272. RY*( 28)Br 12 0.00000 1.81875 273. RY*( 29)Br 12 0.00000 6.18867 274. RY*( 30)Br 12 0.00001 2.19812 275. RY*( 31)Br 12 0.00001 1.86854 276. RY*( 32)Br 12 0.00000 6.28097 277. RY*( 33)Br 12 0.00001 0.77128 278. RY*( 34)Br 12 0.00000 1.75553 279. RY*( 35)Br 12 0.00000 6.11113 280. RY*( 1) H 13 0.00115 1.24065 281. RY*( 2) H 13 0.00025 1.94620 282. RY*( 3) H 13 0.00018 2.11104 283. RY*( 4) H 13 0.00008 2.60175 284. RY*( 5) H 13 0.00004 2.64152 285. RY*( 1) C 14 0.00507 1.11349 286. RY*( 2) C 14 0.00159 0.97897 287. RY*( 3) C 14 0.00134 1.14519 288. RY*( 4) C 14 0.00061 1.72542 289. RY*( 5) C 14 0.00046 1.43141 290. RY*( 6) C 14 0.00029 2.34368 291. RY*( 7) C 14 0.00019 1.29081 292. RY*( 8) C 14 0.00015 1.57748 293. RY*( 9) C 14 0.00009 2.53873 294. RY*( 10) C 14 0.00006 1.34821 295. RY*( 11) C 14 0.00006 1.46374 296. RY*( 12) C 14 0.00005 2.40668 297. RY*( 13) C 14 0.00002 2.46846 298. RY*( 14) C 14 0.00001 1.42597 299. RY*( 15) C 14 0.00002 4.13745 300. RY*( 16) C 14 0.00000 3.67595 301. RY*( 17) C 14 0.00000 3.10362 302. RY*( 18) C 14 0.00000 2.65280 303. RY*( 19) C 14 0.00001 2.12097 304. RY*( 20) C 14 0.00000 18.73926 305. RY*( 21) C 14 0.00000 1.88275 306. RY*( 22) C 14 0.00000 2.89715 307. RY*( 1) C 15 0.00254 0.75188 308. RY*( 2) C 15 0.00097 1.04260 309. RY*( 3) C 15 0.00088 1.74452 310. RY*( 4) C 15 0.00028 1.07881 311. RY*( 5) C 15 0.00015 1.11674 312. RY*( 6) C 15 0.00008 0.66640 313. RY*( 7) C 15 0.00004 1.13218 314. RY*( 8) C 15 0.00003 1.08765 315. RY*( 9) C 15 0.00000 2.73091 316. RY*( 10) C 15 0.00000 23.06079 317. RY*( 11) C 15 0.00001 0.43542 318. RY*( 12) C 15 0.00000 3.07861 319. RY*( 13) C 15 0.00001 2.10045 320. RY*( 14) C 15 0.00000 3.29251 321. RY*( 15) C 15 0.00001 1.34967 322. RY*( 16) C 15 0.00000 2.77419 323. RY*( 17) C 15 0.00000 1.10854 324. RY*( 18) C 15 0.00000 3.15910 325. RY*( 19) C 15 0.00001 0.85161 326. RY*( 20) C 15 0.00000 3.22578 327. RY*( 21) C 15 0.00001 1.77215 328. RY*( 22) C 15 0.00000 2.69957 329. RY*( 1) H 16 0.00090 0.70786 330. RY*( 2) H 16 0.00013 2.02024 331. RY*( 3) H 16 0.00010 1.93574 332. RY*( 4) H 16 0.00006 2.15943 333. RY*( 5) H 16 0.00003 2.76390 334. RY*( 1) H 17 0.00089 0.72490 335. RY*( 2) H 17 0.00013 2.01840 336. RY*( 3) H 17 0.00009 1.94141 337. RY*( 4) H 17 0.00006 2.14407 338. RY*( 5) H 17 0.00003 2.75543 339. RY*( 1) H 18 0.00090 0.81560 340. RY*( 2) H 18 0.00017 2.13514 341. RY*( 3) H 18 0.00011 1.93209 342. RY*( 4) H 18 0.00009 2.28502 343. RY*( 5) H 18 0.00004 2.51140 344. RY*( 1) H 19 0.00091 1.14701 345. RY*( 2) H 19 0.00024 1.94395 346. RY*( 3) H 19 0.00014 2.14162 347. RY*( 4) H 19 0.00007 2.49551 348. RY*( 5) H 19 0.00004 2.66791 349. RY*( 1) H 20 0.00085 0.82057 350. RY*( 2) H 20 0.00015 2.25400 351. RY*( 3) H 20 0.00009 2.29581 352. RY*( 4) H 20 0.00010 1.96669 353. RY*( 5) H 20 0.00004 2.49928 354. RY*( 1) H 21 0.00098 0.76393 355. RY*( 2) H 21 0.00013 2.06414 356. RY*( 3) H 21 0.00010 2.11528 357. RY*( 4) H 21 0.00006 2.13298 358. RY*( 5) H 21 0.00004 2.76297 359. RY*( 1) H 22 0.00089 0.73134 360. RY*( 2) H 22 0.00013 2.02233 361. RY*( 3) H 22 0.00013 2.07155 362. RY*( 4) H 22 0.00005 2.65173 363. RY*( 5) H 22 0.00006 2.30690 364. BD*( 1) C 1 - C 2 0.02272 0.40648 365. BD*( 1) C 1 - H 20 0.00650 0.40758 366. BD*( 1) C 1 - H 21 0.00913 0.39368 367. BD*( 1) C 1 - H 22 0.01108 0.38761 368. BD*( 1) C 2 - C 3 0.03228 0.45957 369. BD*( 1) C 2 - C 14 0.02060 0.65084 370. BD*( 2) C 2 - C 14 0.10168 0.06115 373(v) 371. BD*( 1) C 3 - C 4 0.02613 0.55074 372. BD*( 1) C 3 - C 8 0.02411 0.55397 373. BD*( 2) C 3 - C 8 0.35961 0.02829 380(v),375(v),370(v),210(g) 364(v) 374. BD*( 1) C 4 - C 5 0.02537 0.56522 375. BD*( 2) C 4 - C 5 0.37769 0.01226 380(v),373(v),122(g),144(g) 166(v) 376. BD*( 1) C 4 - H 13 0.01535 0.42590 377. BD*( 1) C 5 - C 6 0.02638 0.55867 378. BD*( 1) C 5 -Br 12 0.03734 0.08108 379. BD*( 1) C 6 - C 7 0.01802 0.56145 380. BD*( 2) C 6 - C 7 0.33499 0.02158 373(v),375(v),166(g),188(g) 381. BD*( 1) C 6 - H 11 0.01455 0.42484 382. BD*( 1) C 7 - C 8 0.01476 0.56885 383. BD*( 1) C 7 - H 10 0.01343 0.42611 384. BD*( 1) C 8 - H 9 0.01436 0.43125 385. BD*( 1) C 14 - C 15 0.01108 0.42191 386. BD*( 1) C 14 - H 19 0.01735 0.42821 387. BD*( 1) C 15 - H 16 0.01071 0.38622 388. BD*( 1) C 15 - H 17 0.01010 0.38668 389. BD*( 1) C 15 - H 18 0.00823 0.40009 ------------------------------- Total Lewis 104.29277 ( 98.3894%) Valence non-Lewis 1.56355 ( 1.4750%) Rydberg non-Lewis 0.14368 ( 0.1355%) ------------------------------- Total unit 1 106.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C10H11Br1\ANZOVINO\24-Sep -2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C10H11B r Wittig prod E isomer conf 2\\0,1\C\C,1,1.510135665\C,2,1.489348275,1 ,116.2688561\C,3,1.402213795,2,120.8412489,1,143.601744,0\C,4,1.384878 751,3,120.260583,2,178.9997887,0\C,5,1.387187205,4,121.8483712,3,0.609 06868,0\C,6,1.390516434,5,118.1113666,4,0.27092697,0\C,3,1.4008157,4,1 17.9141475,5,-1.49784369,0\H,8,1.082137727,3,119.9332149,4,-179.521067 7,0\H,7,1.083616082,6,119.353465,5,179.8599878,0\H,6,1.08127483,5,120. 8144033,4,179.7010901,0\Br,5,1.922158199,4,118.9935529,3,179.8119165,0 \H,4,1.080972878,3,119.915118,8,177.0673051,0\C,2,1.340625029,1,123.79 67627,3,-178.9648612,0\C,14,1.498052004,2,128.5369987,1,-1.30806685,0\ H,15,1.095293425,14,110.5426207,2,117.5288019,0\H,15,1.09506001,14,110 .4408461,2,-125.0618731,0\H,15,1.088979282,14,113.6150003,2,-3.6823468 7,0\H,14,1.086724475,15,114.1991234,16,-61.08611535,0\H,1,1.088003054, 2,112.1730243,3,-169.3212791,0\H,1,1.093065704,2,110.7887855,3,-48.451 31085,0\H,1,1.094360632,2,111.4501402,3,70.47968025,0\\Version=ES64L-G 16RevC.01\State=1-A\HF=-2961.9324745\RMSD=2.531e-09\Dipole=-0.4003167, -0.3954782,-0.7761394\Quadrupole=3.5792961,-3.0659886,-0.5133075,-1.85 29204,-0.006548,1.5579669\PG=C01 [X(C10H11Br1)]\\@ The archive entry for this job was punched. THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 15 minutes 13.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 24 12:46:55 2026.