Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/272948/Gau-790982.inp" -scrdir="/scratch/webmo-1704971/272948/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 790983. 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 10-Aug-2025 ****************************************** %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; ------------------------------------------- C9H11Br 1-bromo-1-phenylpropane conformer 1 ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 C 1 B7 2 A6 3 D5 0 C 8 B8 1 A7 2 D6 0 C 9 B9 8 A8 1 D7 0 C 10 B10 9 A9 8 D8 0 C 1 B11 8 A10 9 D9 0 H 12 B12 1 A11 8 D10 0 H 11 B13 12 A12 1 D11 0 H 10 B14 9 A13 8 D12 0 H 9 B15 10 A14 11 D13 0 H 8 B16 9 A15 10 D14 0 H 3 B17 4 A16 5 D15 0 H 3 B18 4 A17 5 D16 0 Br 2 B19 1 A18 8 D17 0 H 2 B20 1 A19 8 D18 0 Variables: B1 1.49935 B2 1.5242 B3 1.5272 B4 1.09191 B5 1.09053 B6 1.09345 B7 1.39588 B8 1.39115 B9 1.38957 B10 1.3929 B11 1.39807 B12 1.08314 B13 1.08357 B14 1.08342 B15 1.08351 B16 1.08455 B17 1.09691 B18 1.09238 B19 2.0364 B20 1.08765 A1 115.57917 A2 114.7826 A3 110.37484 A4 111.41431 A5 111.17615 A6 119.39285 A7 120.8651 A8 120.00186 A9 119.62058 A10 118.62958 A11 119.88113 A12 119.71378 A13 120.22292 A14 120.19827 A15 119.67644 A16 109.42431 A17 110.23873 A18 109.05015 A19 109.84491 D1 -171.30578 D2 176.16517 D3 -63.73704 D4 56.72032 D5 128.7599 D6 -178.08315 D7 -0.24988 D8 -0.06358 D9 0.4458 D10 178.55103 D11 179.79515 D12 -179.82834 D13 179.77727 D14 179.6734 D15 57.29441 D16 -59.2315 D17 -107.09189 D18 3.19578 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 1.499346 3 6 0 1.374814 0.000000 2.157432 4 6 0 1.360461 -0.209592 3.670110 5 1 0 2.380440 -0.264725 4.055959 6 1 0 0.849038 0.607283 4.180427 7 1 0 0.854108 -1.141859 3.934920 8 6 0 -0.761409 -0.948360 -0.685091 9 6 0 -0.752845 -1.001494 -2.075204 10 6 0 0.016524 -0.099691 -2.800278 11 6 0 0.775151 0.855084 -2.127189 12 6 0 0.766896 0.904875 -0.740048 13 1 0 1.346893 1.664224 -0.229967 14 1 0 1.372171 1.565554 -2.686584 15 1 0 0.023688 -0.136062 -3.883068 16 1 0 -1.349321 -1.745741 -2.589304 17 1 0 -1.367945 -1.651353 -0.124595 18 1 0 1.935759 -0.813779 1.681709 19 1 0 1.904090 0.922675 1.908781 20 35 0 -1.080502 1.593006 2.164020 21 1 0 -0.595025 -0.832223 1.868576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499346 0.000000 3 C 2.558247 1.524201 0.000000 4 C 3.919757 2.570409 1.527197 0.000000 5 H 4.710348 3.503262 2.164664 1.091914 0.000000 6 H 4.308785 2.877126 2.176635 1.090532 1.766658 7 H 4.185324 2.822297 2.175877 1.093452 1.764569 8 C 1.395880 2.500179 3.680050 4.900601 5.728536 9 C 2.424095 3.787766 4.842017 6.172666 6.924700 10 C 2.802101 4.300812 5.141379 6.609401 7.254194 11 C 2.420116 3.805758 4.410073 5.923243 6.485542 12 C 1.398070 2.534130 3.095763 4.587358 5.193570 13 H 2.153288 2.752142 2.910343 4.326890 4.812299 14 H 3.398757 4.675022 5.090723 6.599913 7.058925 15 H 3.885524 5.384186 6.191260 7.670911 8.282451 16 H 3.401878 4.646003 5.744565 6.991634 7.762993 17 H 2.147968 2.689875 3.931582 4.891080 5.783612 18 H 2.690269 2.107761 1.096909 2.156328 2.477149 19 H 2.849620 2.155116 1.092378 2.163294 2.499440 20 Br 2.896227 2.036404 2.926821 3.387620 4.359899 21 H 2.130312 1.087649 2.157846 2.730773 3.736321 6 7 8 9 10 6 H 0.000000 7 H 1.766294 0.000000 8 C 5.356009 4.898146 0.000000 9 C 6.654856 6.222828 1.391154 0.000000 10 C 7.065631 6.866626 2.408202 1.389572 0.000000 11 C 6.312915 6.383039 2.773640 2.405069 1.392896 12 C 4.930150 5.104121 2.402752 2.779658 2.411796 13 H 4.562517 5.046110 3.387871 3.862622 3.389363 14 H 6.953258 7.172363 3.857188 3.388098 2.150289 15 H 8.139639 7.926043 3.391646 2.149500 1.083424 16 H 7.496583 6.912689 2.146505 1.083507 2.149308 17 H 5.343188 4.655831 1.084546 2.146052 3.388760 18 H 3.073105 2.520826 3.590901 4.623659 4.927636 19 H 2.524477 3.077337 4.163391 5.160800 5.175266 20 Br 2.959843 3.789233 3.831160 4.980943 5.358446 21 H 3.082556 2.542762 2.561716 3.950564 4.765375 11 12 13 14 15 11 C 0.000000 12 C 1.388060 0.000000 13 H 2.140339 1.083139 0.000000 14 H 1.083569 2.142862 2.458728 0.000000 15 H 2.151785 3.393301 4.282179 2.479008 0.000000 16 H 3.389870 3.863145 4.946100 4.287266 2.479928 17 H 3.858170 3.386832 4.286549 4.941712 4.284725 18 H 4.317386 3.191382 3.184614 5.006080 5.923011 19 H 4.191435 2.882676 2.331224 4.670505 6.180806 20 Br 4.733123 3.509987 3.410057 5.435505 6.385623 21 H 4.548685 3.417200 3.795679 5.510779 5.826565 16 17 18 19 20 16 H 0.000000 17 H 2.466587 0.000000 18 H 5.468259 3.857295 0.000000 19 H 6.159375 4.633190 1.751524 0.000000 20 Br 5.814945 3.980734 3.888839 3.069573 0.000000 21 H 4.612611 2.289347 2.537741 3.053991 2.490925 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869449 0.288410 0.189999 2 6 0 -0.592189 0.519867 0.431000 3 6 0 -1.197342 1.716253 -0.294010 4 6 0 -2.625977 2.060917 0.121369 5 1 0 -2.962930 2.964958 -0.389952 6 1 0 -3.317755 1.254696 -0.125029 7 1 0 -2.691230 2.243803 1.197442 8 6 0 1.727018 0.130963 1.280075 9 6 0 3.094154 -0.045737 1.092921 10 6 0 3.621798 -0.072413 -0.192299 11 6 0 2.774436 0.077215 -1.287629 12 6 0 1.410944 0.255657 -1.098531 13 1 0 0.761008 0.352166 -1.959611 14 1 0 3.178345 0.050769 -2.292756 15 1 0 4.685594 -0.212589 -0.342289 16 1 0 3.744231 -0.164821 1.951528 17 1 0 1.320129 0.145628 2.285295 18 1 0 -0.538662 2.565440 -0.074394 19 1 0 -1.145112 1.559726 -1.373853 20 35 0 -1.621247 -1.169609 -0.052375 21 1 0 -0.783721 0.589751 1.499369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5938567 0.5484974 0.4839245 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 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 **** 6 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 **** 7 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 **** 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 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 10 0 S 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 **** 11 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 **** 12 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 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 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 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 **** 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 **** There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 742.7019945963 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 362 RedAO= T EigKep= 2.12D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 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) = -2923.83700481 A.U. after 14 cycles NFock= 14 Conv=0.32D-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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.79726 -62.45165 -56.27135 -56.26763 -56.26757 Alpha occ. eigenvalues -- -10.23992 -10.19560 -10.18643 -10.18504 -10.18386 Alpha occ. eigenvalues -- -10.18363 -10.18324 -10.18292 -10.16572 -8.66993 Alpha occ. eigenvalues -- -6.50053 -6.48866 -6.48850 -2.61083 -2.60754 Alpha occ. eigenvalues -- -2.60742 -2.59798 -2.59797 -0.87867 -0.83125 Alpha occ. eigenvalues -- -0.76505 -0.75986 -0.75135 -0.68159 -0.62865 Alpha occ. eigenvalues -- -0.61385 -0.58061 -0.52901 -0.48424 -0.47406 Alpha occ. eigenvalues -- -0.46173 -0.44706 -0.43478 -0.42442 -0.40047 Alpha occ. eigenvalues -- -0.38864 -0.37232 -0.36597 -0.35680 -0.35413 Alpha occ. eigenvalues -- -0.33738 -0.28140 -0.27666 -0.26651 -0.25558 Alpha virt. eigenvalues -- -0.04971 -0.02435 -0.00309 0.00290 0.00937 Alpha virt. eigenvalues -- 0.01338 0.02659 0.02951 0.03411 0.04428 Alpha virt. eigenvalues -- 0.05100 0.05594 0.06020 0.06267 0.07449 Alpha virt. eigenvalues -- 0.07889 0.08502 0.08996 0.09171 0.09498 Alpha virt. eigenvalues -- 0.09822 0.11039 0.11399 0.12195 0.12826 Alpha virt. eigenvalues -- 0.13718 0.13908 0.14456 0.15091 0.15498 Alpha virt. eigenvalues -- 0.15868 0.16689 0.17499 0.17770 0.18175 Alpha virt. eigenvalues -- 0.19140 0.19204 0.19790 0.19899 0.20178 Alpha virt. eigenvalues -- 0.21218 0.21336 0.21988 0.22246 0.22886 Alpha virt. eigenvalues -- 0.23035 0.23631 0.23995 0.24310 0.24811 Alpha virt. eigenvalues -- 0.25379 0.25872 0.26719 0.27154 0.28089 Alpha virt. eigenvalues -- 0.29613 0.30668 0.31118 0.32294 0.32583 Alpha virt. eigenvalues -- 0.32699 0.35057 0.36501 0.38530 0.39436 Alpha virt. eigenvalues -- 0.40198 0.40743 0.42100 0.43697 0.44100 Alpha virt. eigenvalues -- 0.46260 0.47268 0.48810 0.49647 0.50377 Alpha virt. eigenvalues -- 0.50818 0.51557 0.52161 0.52951 0.53396 Alpha virt. eigenvalues -- 0.53941 0.54954 0.56101 0.56810 0.58231 Alpha virt. eigenvalues -- 0.58592 0.60036 0.60994 0.62120 0.62418 Alpha virt. eigenvalues -- 0.62932 0.63217 0.63824 0.63903 0.64419 Alpha virt. eigenvalues -- 0.65243 0.66846 0.67871 0.68361 0.68740 Alpha virt. eigenvalues -- 0.70056 0.70412 0.71158 0.73259 0.73449 Alpha virt. eigenvalues -- 0.75921 0.76403 0.76927 0.77623 0.78186 Alpha virt. eigenvalues -- 0.79875 0.80375 0.80622 0.82106 0.82348 Alpha virt. eigenvalues -- 0.83174 0.84219 0.85456 0.87030 0.88945 Alpha virt. eigenvalues -- 0.90425 0.91917 0.95976 0.96862 0.97744 Alpha virt. eigenvalues -- 0.99825 1.02332 1.03781 1.05565 1.06932 Alpha virt. eigenvalues -- 1.09437 1.10490 1.12099 1.14512 1.17672 Alpha virt. eigenvalues -- 1.18516 1.20743 1.20869 1.23115 1.24686 Alpha virt. eigenvalues -- 1.26218 1.27719 1.28062 1.30636 1.32254 Alpha virt. eigenvalues -- 1.32478 1.33703 1.34553 1.36587 1.37723 Alpha virt. eigenvalues -- 1.39920 1.40745 1.42553 1.45555 1.46222 Alpha virt. eigenvalues -- 1.47270 1.50398 1.52535 1.55275 1.57385 Alpha virt. eigenvalues -- 1.60921 1.61622 1.64095 1.67953 1.69344 Alpha virt. eigenvalues -- 1.73025 1.74924 1.76172 1.77612 1.81044 Alpha virt. eigenvalues -- 1.85802 1.87190 1.91565 1.91808 1.93344 Alpha virt. eigenvalues -- 1.94875 1.97876 1.98884 1.99795 2.01682 Alpha virt. eigenvalues -- 2.03791 2.06791 2.10520 2.13138 2.14740 Alpha virt. eigenvalues -- 2.17510 2.18534 2.21267 2.22051 2.26267 Alpha virt. eigenvalues -- 2.28348 2.32471 2.33386 2.33849 2.35984 Alpha virt. eigenvalues -- 2.36763 2.39830 2.40663 2.47728 2.49147 Alpha virt. eigenvalues -- 2.52833 2.59408 2.65276 2.65876 2.66265 Alpha virt. eigenvalues -- 2.66707 2.69256 2.72631 2.74255 2.75334 Alpha virt. eigenvalues -- 2.76532 2.77482 2.79363 2.83306 2.83922 Alpha virt. eigenvalues -- 2.85501 2.87907 2.89551 2.90048 2.92363 Alpha virt. eigenvalues -- 2.97278 3.00527 3.05287 3.07419 3.10939 Alpha virt. eigenvalues -- 3.11097 3.13506 3.16239 3.17169 3.19854 Alpha virt. eigenvalues -- 3.23457 3.25664 3.26284 3.28034 3.29569 Alpha virt. eigenvalues -- 3.29784 3.29962 3.31115 3.33565 3.37447 Alpha virt. eigenvalues -- 3.38893 3.39123 3.42065 3.43083 3.44602 Alpha virt. eigenvalues -- 3.46632 3.47258 3.48817 3.50266 3.52927 Alpha virt. eigenvalues -- 3.54627 3.55851 3.56736 3.58176 3.59194 Alpha virt. eigenvalues -- 3.60455 3.60979 3.64522 3.65667 3.66613 Alpha virt. eigenvalues -- 3.67746 3.72467 3.74736 3.75476 3.77342 Alpha virt. eigenvalues -- 3.77776 3.84130 3.84647 3.87823 3.88146 Alpha virt. eigenvalues -- 3.92781 3.94557 3.96617 3.97046 4.00772 Alpha virt. eigenvalues -- 4.09214 4.12376 4.22129 4.23093 4.25452 Alpha virt. eigenvalues -- 4.26000 4.39225 4.52461 4.55110 4.58497 Alpha virt. eigenvalues -- 4.66434 4.82307 4.89754 5.29406 6.26273 Alpha virt. eigenvalues -- 6.28072 6.34979 6.37940 6.41807 6.94063 Alpha virt. eigenvalues -- 7.63640 7.68306 7.80079 23.64907 23.87398 Alpha virt. eigenvalues -- 23.92424 23.99896 24.01471 24.03936 24.09391 Alpha virt. eigenvalues -- 24.11258 24.14701 48.14333 289.84397 289.88850 Alpha virt. eigenvalues -- 290.033241020.98500 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.79726 -62.45165 -56.27135 -56.26763 -56.26757 1 1 C 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 2 2S 0.00000 0.00001 -0.00001 -0.00000 0.00000 3 2PX -0.00000 -0.00001 -0.00002 -0.00000 -0.00003 4 2PY -0.00000 -0.00001 -0.00002 0.00000 -0.00001 5 2PZ -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 6 3S 0.00000 0.00001 0.00013 -0.00001 0.00004 7 3PX 0.00001 0.00009 0.00005 0.00002 0.00015 8 3PY 0.00000 0.00003 0.00004 -0.00001 0.00002 9 3PZ 0.00000 0.00001 -0.00001 0.00002 0.00000 10 4S 0.00000 0.00003 -0.00002 0.00014 -0.00123 11 4PX -0.00008 -0.00116 -0.00035 0.00065 0.00040 12 4PY 0.00000 0.00004 0.00021 -0.00005 0.00002 13 4PZ -0.00008 -0.00105 -0.00076 -0.00048 -0.00056 14 5S -0.00022 -0.00317 0.00291 -0.01183 -0.00666 15 5PX 0.00009 0.00124 -0.00103 -0.00373 0.00318 16 5PY 0.00001 0.00012 0.00021 0.00117 -0.00035 17 5PZ -0.00104 -0.01468 -0.01012 -0.01818 0.00677 18 6D 0 0.00000 0.00002 -0.00000 0.00000 0.00000 19 6D+1 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 20 6D-1 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 21 6D+2 -0.00000 -0.00001 0.00001 -0.00000 0.00000 22 6D-2 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 23 7D 0 -0.00001 -0.00011 0.00013 -0.00003 0.00013 24 7D+1 0.00000 0.00002 0.00019 -0.00006 -0.00002 25 7D-1 0.00000 0.00007 0.00001 0.00001 0.00004 26 7D+2 0.00000 0.00002 -0.00010 0.00004 -0.00014 27 7D-2 0.00000 0.00000 -0.00008 0.00002 -0.00003 28 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 29 2S -0.00000 -0.00001 -0.00000 -0.00001 0.00000 30 2PX 0.00000 0.00001 0.00001 0.00001 -0.00000 31 2PY -0.00000 -0.00002 0.00003 0.00001 -0.00000 32 2PZ -0.00000 -0.00001 -0.00000 -0.00001 0.00000 33 3S -0.00000 -0.00006 -0.00035 0.00004 -0.00004 34 3PX -0.00001 -0.00011 -0.00001 -0.00005 -0.00000 35 3PY 0.00000 0.00001 -0.00008 -0.00002 0.00003 36 3PZ 0.00000 0.00003 0.00003 0.00005 -0.00004 37 4S 0.00000 0.00006 0.00179 0.00016 0.00071 38 4PX -0.00005 -0.00069 -0.00117 0.00071 0.00114 39 4PY -0.00002 -0.00028 -0.00112 -0.00029 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345 341 17D-2 1.31317 342 18D 0 -0.00000 0.15893 343 18D+1 -0.00000 -0.00000 0.15863 344 18D-1 0.00000 0.00000 -0.00000 0.15927 345 18D+2 0.00000 -0.00000 0.00000 -0.00000 0.16002 346 18D-2 0.21748 -0.00000 -0.00000 0.00000 0.00000 347 19D 0 0.00000 0.02120 0.00000 -0.00000 0.00000 348 19D+1 0.00000 0.00000 0.02143 0.00000 0.00000 349 19D-1 -0.00000 -0.00000 0.00000 0.02119 0.00000 350 19D+2 -0.00000 0.00000 0.00000 0.00000 0.02076 351 19D-2 0.01803 0.00000 0.00000 -0.00000 -0.00000 352 20D 0 -0.00000 0.00285 0.00000 -0.00000 0.00000 353 20D+1 -0.00000 0.00000 0.00287 -0.00000 -0.00000 354 20D-1 0.00000 0.00000 -0.00000 0.00300 0.00000 355 20D+2 -0.00000 -0.00000 0.00000 -0.00000 0.00315 356 20D-2 0.00131 -0.00000 -0.00000 0.00000 -0.00000 357 21 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 358 2S 0.00000 -0.00000 0.00000 0.00001 0.00000 359 3S -0.00000 0.00001 0.00001 0.00001 0.00001 360 4PX -0.00000 0.00000 -0.00000 -0.00000 0.00000 361 4PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 362 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 346 347 348 349 350 346 18D-2 0.16007 347 19D 0 0.00000 0.00414 348 19D+1 0.00000 -0.00000 0.00389 349 19D-1 -0.00000 0.00000 -0.00000 0.00410 350 19D+2 -0.00000 -0.00000 -0.00000 -0.00000 0.00410 351 19D-2 0.02056 -0.00000 -0.00000 0.00000 0.00000 352 20D 0 -0.00000 0.00096 0.00000 -0.00000 -0.00000 353 20D+1 -0.00000 0.00000 0.00090 -0.00000 -0.00000 354 20D-1 0.00000 0.00000 -0.00000 0.00106 -0.00000 355 20D+2 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 356 20D-2 0.00299 -0.00000 -0.00000 0.00000 0.00000 357 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 358 2S 0.00001 0.00000 0.00001 0.00006 0.00001 359 3S -0.00001 0.00001 0.00000 0.00002 -0.00000 360 4PX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 361 4PY -0.00000 -0.00000 0.00000 0.00000 -0.00000 362 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 351 352 353 354 355 351 19D-2 0.00469 352 20D 0 -0.00000 0.00119 353 20D+1 -0.00000 0.00000 0.00108 354 20D-1 0.00000 -0.00000 -0.00000 0.00148 355 20D+2 0.00000 -0.00000 -0.00000 -0.00000 0.00158 356 20D-2 0.00121 -0.00000 -0.00000 0.00000 -0.00000 357 21 H 1S -0.00000 0.00001 0.00007 0.00026 0.00003 358 2S 0.00000 0.00005 0.00030 0.00114 0.00014 359 3S -0.00003 0.00004 0.00009 0.00023 0.00003 360 4PX 0.00000 -0.00000 0.00000 -0.00001 0.00001 361 4PY 0.00000 -0.00000 0.00001 0.00001 -0.00000 362 4PZ 0.00000 -0.00000 0.00001 0.00005 0.00001 356 357 358 359 360 356 20D-2 0.00169 357 21 H 1S 0.00000 0.08424 358 2S 0.00008 0.08468 0.17318 359 3S -0.00010 0.01489 0.04631 0.03504 360 4PX 0.00000 0.00000 0.00000 0.00000 0.00038 361 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 362 4PZ 0.00002 0.00000 0.00000 0.00000 -0.00000 361 362 361 4PY 0.00027 362 4PZ -0.00000 0.00164 Gross orbital populations: 1 1 1 C 1S 1.10330 2 2S 0.88505 3 2PX 0.22399 4 2PY 0.17821 5 2PZ 0.24536 6 3S 0.77746 7 3PX 0.51969 8 3PY 0.43860 9 3PZ 0.53803 10 4S 0.30739 11 4PX 0.01791 12 4PY 0.29209 13 4PZ 0.12144 14 5S -0.42024 15 5PX -0.12386 16 5PY -0.04217 17 5PZ -0.26279 18 6D 0 0.00508 19 6D+1 0.00636 20 6D-1 0.00192 21 6D+2 0.00238 22 6D-2 0.00152 23 7D 0 0.02679 24 7D+1 0.03322 25 7D-1 0.02975 26 7D+2 0.01846 27 7D-2 0.02003 28 2 C 1S 1.10359 29 2S 0.88497 30 2PX 0.20780 31 2PY 0.17226 32 2PZ 0.23062 33 3S 0.77204 34 3PX 0.49267 35 3PY 0.43379 36 3PZ 0.50914 37 4S 0.50955 38 4PX 0.23245 39 4PY 0.27354 40 4PZ 0.30725 41 5S -0.17503 42 5PX -0.01636 43 5PY -0.03991 44 5PZ 0.05022 45 6D 0 0.00455 46 6D+1 0.00152 47 6D-1 0.00176 48 6D+2 0.00373 49 6D-2 0.00284 50 7D 0 0.02831 51 7D+1 0.02089 52 7D-1 0.01787 53 7D+2 0.03409 54 7D-2 0.04891 55 3 C 1S 1.10321 56 2S 0.88545 57 2PX 0.21649 58 2PY 0.21096 59 2PZ 0.22213 60 3S 0.74958 61 3PX 0.50748 62 3PY 0.48651 63 3PZ 0.49596 64 4S 0.40639 65 4PX 0.25580 66 4PY 0.23362 67 4PZ 0.27416 68 5S 0.00620 69 5PX -0.00701 70 5PY -0.00123 71 5PZ 0.01017 72 6D 0 0.00436 73 6D+1 0.00163 74 6D-1 0.00190 75 6D+2 0.00256 76 6D-2 0.00410 77 7D 0 0.02100 78 7D+1 0.01542 79 7D-1 0.00927 80 7D+2 0.01570 81 7D-2 0.02886 82 4 C 1S 1.10314 83 2S 0.88548 84 2PX 0.21286 85 2PY 0.22517 86 2PZ 0.22190 87 3S 0.74419 88 3PX 0.49193 89 3PY 0.49470 90 3PZ 0.48804 91 4S 0.44838 92 4PX 0.25961 93 4PY 0.31781 94 4PZ 0.30971 95 5S 0.23003 96 5PX -0.00600 97 5PY 0.01898 98 5PZ 0.01490 99 6D 0 0.00367 100 6D+1 0.00131 101 6D-1 0.00173 102 6D+2 0.00229 103 6D-2 0.00324 104 7D 0 0.01008 105 7D+1 0.00934 106 7D-1 0.00299 107 7D+2 0.00841 108 7D-2 0.01371 109 5 H 1S 0.27994 110 2S 0.49539 111 3S 0.07948 112 4PX 0.00589 113 4PY 0.01180 114 4PZ 0.00691 115 6 H 1S 0.27932 116 2S 0.48701 117 3S 0.06493 118 4PX 0.00905 119 4PY 0.01076 120 4PZ 0.00534 121 7 H 1S 0.27988 122 2S 0.49961 123 3S 0.08042 124 4PX 0.00460 125 4PY 0.00535 126 4PZ 0.01451 127 8 C 1S 1.10328 128 2S 0.88507 129 2PX 0.24323 130 2PY 0.17428 131 2PZ 0.23513 132 3S 0.78067 133 3PX 0.53089 134 3PY 0.42387 135 3PZ 0.50904 136 4S 0.39682 137 4PX 0.17931 138 4PY 0.34930 139 4PZ 0.23236 140 5S 0.06696 141 5PX -0.00711 142 5PY 0.03509 143 5PZ -0.00029 144 6D 0 0.00406 145 6D+1 0.00552 146 6D-1 0.00094 147 6D+2 0.00285 148 6D-2 0.00182 149 7D 0 0.01456 150 7D+1 0.02235 151 7D-1 0.00773 152 7D+2 0.01088 153 7D-2 0.02339 154 9 C 1S 1.10326 155 2S 0.88519 156 2PX 0.24030 157 2PY 0.17268 158 2PZ 0.24040 159 3S 0.77919 160 3PX 0.52221 161 3PY 0.42242 162 3PZ 0.51903 163 4S 0.37133 164 4PX 0.18162 165 4PY 0.34067 166 4PZ 0.19018 167 5S 0.12267 168 5PX 0.00839 169 5PY 0.02546 170 5PZ -0.00151 171 6D 0 0.00455 172 6D+1 0.00536 173 6D-1 0.00124 174 6D+2 0.00269 175 6D-2 0.00156 176 7D 0 0.01042 177 7D+1 0.02183 178 7D-1 0.01311 179 7D+2 0.00747 180 7D-2 0.01771 181 10 C 1S 1.10326 182 2S 0.88521 183 2PX 0.23584 184 2PY 0.17217 185 2PZ 0.24496 186 3S 0.77976 187 3PX 0.50924 188 3PY 0.42102 189 3PZ 0.53245 190 4S 0.37219 191 4PX 0.21356 192 4PY 0.34006 193 4PZ 0.15778 194 5S -0.02179 195 5PX 0.01687 196 5PY 0.01647 197 5PZ -0.01457 198 6D 0 0.00490 199 6D+1 0.00557 200 6D-1 0.00192 201 6D+2 0.00214 202 6D-2 0.00086 203 7D 0 0.01966 204 7D+1 0.01351 205 7D-1 0.02486 206 7D+2 0.00650 207 7D-2 0.00530 208 11 C 1S 1.10326 209 2S 0.88519 210 2PX 0.24278 211 2PY 0.17237 212 2PZ 0.23796 213 3S 0.77948 214 3PX 0.52698 215 3PY 0.42145 216 3PZ 0.51363 217 4S 0.37002 218 4PX 0.16990 219 4PY 0.34094 220 4PZ 0.20212 221 5S 0.09814 222 5PX 0.02626 223 5PY 0.04422 224 5PZ -0.00780 225 6D 0 0.00428 226 6D+1 0.00546 227 6D-1 0.00096 228 6D+2 0.00288 229 6D-2 0.00184 230 7D 0 0.01297 231 7D+1 0.01755 232 7D-1 0.00792 233 7D+2 0.01008 234 7D-2 0.02217 235 12 C 1S 1.10327 236 2S 0.88507 237 2PX 0.24168 238 2PY 0.17401 239 2PZ 0.23818 240 3S 0.77908 241 3PX 0.52571 242 3PY 0.42362 243 3PZ 0.51763 244 4S 0.38962 245 4PX 0.17856 246 4PY 0.34277 247 4PZ 0.21846 248 5S 0.21866 249 5PX 0.15762 250 5PY 0.01632 251 5PZ 0.10510 252 6D 0 0.00430 253 6D+1 0.00546 254 6D-1 0.00116 255 6D+2 0.00266 256 6D-2 0.00154 257 7D 0 0.01175 258 7D+1 0.02903 259 7D-1 0.01357 260 7D+2 0.00745 261 7D-2 0.01820 262 13 H 1S 0.28068 263 2S 0.52342 264 3S 0.07770 265 4PX 0.00889 266 4PY 0.00623 267 4PZ 0.01274 268 14 H 1S 0.28085 269 2S 0.52616 270 3S 0.07868 271 4PX 0.00544 272 4PY 0.00614 273 4PZ 0.01592 274 15 H 1S 0.28073 275 2S 0.52593 276 3S 0.07965 277 4PX 0.01746 278 4PY 0.00639 279 4PZ 0.00370 280 16 H 1S 0.28075 281 2S 0.52628 282 3S 0.07859 283 4PX 0.00869 284 4PY 0.00635 285 4PZ 0.01253 286 17 H 1S 0.28062 287 2S 0.52492 288 3S 0.08419 289 4PX 0.00556 290 4PY 0.00615 291 4PZ 0.01595 292 18 H 1S 0.27910 293 2S 0.49925 294 3S 0.07311 295 4PX 0.00828 296 4PY 0.01091 297 4PZ 0.00498 298 19 H 1S 0.28126 299 2S 0.50431 300 3S 0.08061 301 4PX 0.00468 302 4PY 0.00492 303 4PZ 0.01548 304 20 Br 1S 0.74784 305 2S 1.21095 306 3S 1.18976 307 4S 0.79284 308 5S 1.01388 309 6S 1.00954 310 7S 1.32010 311 8S 0.65780 312 9S 0.01622 313 9PX 0.02708 314 9PY 0.01913 315 9PZ 0.02011 316 10PX 0.15837 317 10PY 0.15815 318 10PZ 0.15846 319 11PX 1.83194 320 11PY 1.83205 321 11PZ 1.83191 322 12PX 1.60750 323 12PY 1.59879 324 12PZ 1.61091 325 13PX 0.35930 326 13PY 0.36716 327 13PZ 0.35638 328 14PX 0.31115 329 14PY 0.27317 330 14PZ 0.32557 331 15PX 0.96721 332 15PY 0.82134 333 15PZ 1.02804 334 16PX 0.51651 335 16PY 0.35602 336 16PZ 0.58429 337 17D 0 1.55059 338 17D+1 1.55064 339 17D-1 1.55004 340 17D+2 1.54968 341 17D-2 1.54990 342 18D 0 0.39950 343 18D+1 0.39932 344 18D-1 0.40005 345 18D+2 0.40093 346 18D-2 0.40058 347 19D 0 0.04560 348 19D+1 0.04513 349 19D-1 0.04552 350 19D+2 0.04503 351 19D-2 0.04650 352 20D 0 0.00959 353 20D+1 0.00804 354 20D-1 0.01239 355 20D+2 0.01276 356 20D-2 0.01460 357 21 H 1S 0.28299 358 2S 0.50373 359 3S 0.06548 360 4PX 0.00517 361 4PY 0.00443 362 4PZ 0.01708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.382948 -3.494100 0.483524 -0.282293 -0.000368 -0.011434 2 C -3.494100 8.613620 -0.437051 0.239794 0.028257 -0.008372 3 C 0.483524 -0.437051 5.481195 -0.002329 -0.049479 -0.040107 4 C -0.282293 0.239794 -0.002329 5.449537 0.395295 0.433876 5 H -0.000368 0.028257 -0.049479 0.395295 0.568551 -0.027263 6 H -0.011434 -0.008372 -0.040107 0.433876 -0.027263 0.531739 7 H 0.002721 -0.024252 -0.034233 0.418999 -0.028780 -0.030861 8 C -1.738199 1.329612 -0.209851 0.066666 -0.002555 -0.002119 9 C 0.615798 -0.447582 0.009797 -0.012239 0.000258 0.000067 10 C -0.652024 0.079204 0.006335 0.001302 -0.000020 0.000004 11 C 0.494351 -0.550053 0.053663 -0.010840 0.000138 0.000386 12 C -0.303652 0.002218 0.207406 -0.064743 0.005637 0.005396 13 H -0.077401 0.038321 -0.007191 0.002074 0.000028 -0.000012 14 H 0.034864 -0.000161 -0.000136 -0.000077 0.000000 0.000000 15 H -0.007390 0.001182 -0.000060 -0.000004 -0.000000 -0.000000 16 H 0.021172 0.003616 0.000092 -0.000027 0.000000 -0.000000 17 H -0.118778 0.010995 -0.001786 0.000242 0.000001 0.000005 18 H -0.003909 -0.046883 0.426051 -0.043795 -0.005212 0.007303 19 H -0.029195 -0.028807 0.410815 -0.021182 -0.004506 -0.005651 20 Br -0.123733 0.273624 -0.077654 -0.049670 -0.000248 0.003353 21 H -0.247952 0.529895 -0.058338 -0.002991 -0.000326 0.000098 7 8 9 10 11 12 1 C 0.002721 -1.738199 0.615798 -0.652024 0.494351 -0.303652 2 C -0.024252 1.329612 -0.447582 0.079204 -0.550053 0.002218 3 C -0.034233 -0.209851 0.009797 0.006335 0.053663 0.207406 4 C 0.418999 0.066666 -0.012239 0.001302 -0.010840 -0.064743 5 H -0.028780 -0.002555 0.000258 -0.000020 0.000138 0.005637 6 H -0.030861 -0.002119 0.000067 0.000004 0.000386 0.005396 7 H 0.574968 0.003725 -0.000440 0.000047 -0.000438 -0.004294 8 C 0.003725 8.969218 -0.339876 0.274073 -0.633097 -2.075873 9 C -0.000440 -0.339876 5.789861 0.245643 0.409308 -0.365599 10 C 0.000047 0.274073 0.245643 5.214153 0.282972 0.248452 11 C -0.000438 -0.633097 0.409308 0.282972 5.768105 0.096755 12 C -0.004294 -2.075873 -0.365599 0.248452 0.096755 8.462966 13 H 0.000002 0.025289 -0.009115 0.017905 -0.066333 0.409399 14 H 0.000000 -0.002025 0.023491 -0.071655 0.430983 -0.079796 15 H 0.000000 0.030481 -0.076836 0.436504 -0.081106 0.034119 16 H -0.000000 -0.043386 0.410862 -0.070009 0.024212 -0.010320 17 H 0.000005 0.465663 -0.041286 0.025322 -0.003277 -0.009309 18 H -0.006913 -0.033386 -0.001320 0.000012 0.000195 0.033667 19 H 0.007417 0.010988 0.000498 -0.000807 0.006606 -0.016712 20 Br 0.001845 -0.040567 -0.028142 0.012541 -0.005361 0.144006 21 H 0.004853 0.177225 0.026280 -0.000272 -0.004127 -0.109257 13 14 15 16 17 18 1 C -0.077401 0.034864 -0.007390 0.021172 -0.118778 -0.003909 2 C 0.038321 -0.000161 0.001182 0.003616 0.010995 -0.046883 3 C -0.007191 -0.000136 -0.000060 0.000092 -0.001786 0.426051 4 C 0.002074 -0.000077 -0.000004 -0.000027 0.000242 -0.043795 5 H 0.000028 0.000000 -0.000000 0.000000 0.000001 -0.005212 6 H -0.000012 0.000000 -0.000000 -0.000000 0.000005 0.007303 7 H 0.000002 0.000000 0.000000 -0.000000 0.000005 -0.006913 8 C 0.025289 -0.002025 0.030481 -0.043386 0.465663 -0.033386 9 C -0.009115 0.023491 -0.076836 0.410862 -0.041286 -0.001320 10 C 0.017905 -0.071655 0.436504 -0.070009 0.025322 0.000012 11 C -0.066333 0.430983 -0.081106 0.024212 -0.003277 0.000195 12 C 0.409399 -0.079796 0.034119 -0.010320 -0.009309 0.033667 13 H 0.578908 -0.006077 -0.000435 0.000103 -0.000410 -0.000008 14 H -0.006077 0.589272 -0.005537 -0.000416 0.000102 0.000013 15 H -0.000435 -0.005537 0.589238 -0.005673 -0.000427 -0.000001 16 H 0.000103 -0.000416 -0.005673 0.589092 -0.006158 0.000001 17 H -0.000410 0.000102 -0.000427 -0.006158 0.586574 0.000220 18 H -0.000008 0.000013 -0.000001 0.000001 0.000220 0.582677 19 H 0.002976 0.000023 -0.000000 -0.000000 0.000040 -0.037429 20 Br 0.001657 0.000299 -0.000186 0.000124 0.001205 0.009447 21 H -0.000025 0.000026 -0.000004 -0.000098 0.008444 -0.005099 19 20 21 1 C -0.029195 -0.123733 -0.247952 2 C -0.028807 0.273624 0.529895 3 C 0.410815 -0.077654 -0.058338 4 C -0.021182 -0.049670 -0.002991 5 H -0.004506 -0.000248 -0.000326 6 H -0.005651 0.003353 0.000098 7 H 0.007417 0.001845 0.004853 8 C 0.010988 -0.040567 0.177225 9 C 0.000498 -0.028142 0.026280 10 C -0.000807 0.012541 -0.000272 11 C 0.006606 -0.005361 -0.004127 12 C -0.016712 0.144006 -0.109257 13 H 0.002976 0.001657 -0.000025 14 H 0.000023 0.000299 0.000026 15 H -0.000000 -0.000186 -0.000004 16 H -0.000000 0.000124 -0.000098 17 H 0.000040 0.001205 0.008444 18 H -0.037429 0.009447 -0.005099 19 H 0.586118 0.002165 0.007894 20 Br 0.002165 35.024996 -0.033844 21 H 0.007894 -0.033844 0.586508 Mulliken charges: 1 1 C 1.055051 2 C -0.113078 3 C -0.160663 4 C -0.517595 5 H 0.120594 6 H 0.143591 7 H 0.115629 8 C -0.232007 9 C -0.209426 10 C -0.049680 11 C -0.213039 12 C -0.610466 13 H 0.090343 14 H 0.086806 15 H 0.086135 16 H 0.086816 17 H 0.082613 18 H 0.124371 19 H 0.108750 20 Br -0.115855 21 H 0.121110 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.055051 2 C 0.008032 3 C 0.072458 4 C -0.137780 8 C -0.149394 9 C -0.122610 10 C 0.036455 11 C -0.126233 12 C -0.520123 20 Br -0.115855 Electronic spatial extent (au): = 2366.4859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3666 Y= 1.9903 Z= 0.2625 Tot= 2.4285 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.9269 YY= -76.7121 ZZ= -69.0422 XY= -3.6623 XZ= -0.0039 YZ= 0.0615 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3001 YY= -4.4850 ZZ= 3.1849 XY= -3.6623 XZ= -0.0039 YZ= 0.0615 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.9475 YYY= -34.9405 ZZZ= -0.4371 XYY= -29.9802 XXY= -14.9533 XXZ= -2.1629 XZZ= -9.3031 YZZ= -10.2238 YYZ= -2.0975 XYZ= -1.0184 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1994.9283 YYYY= -586.2976 ZZZZ= -348.8096 XXXY= 36.1669 XXXZ= 6.4216 YYYX= 58.8543 YYYZ= 2.3123 ZZZX= 0.0117 ZZZY= 1.2805 XXYY= -475.3271 XXZZ= -390.8747 YYZZ= -169.2852 XXYZ= -0.7002 YYXZ= 5.9819 ZZXY= 14.3470 N-N= 7.427019945963D+02 E-N=-8.449446394511D+03 KE= 2.919413275119D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.797260 595.073704 2 O -62.451653 116.676706 3 O -56.271346 116.512798 4 O -56.267627 116.519972 5 O -56.267568 116.519717 6 O -10.239923 15.959877 7 O -10.195604 15.952489 8 O -10.186427 15.956348 9 O -10.185042 15.951161 10 O -10.183857 15.949395 11 O -10.183630 15.950201 12 O -10.183243 15.954548 13 O -10.182920 15.956276 14 O -10.165719 15.955121 15 O -8.669928 28.029004 16 O -6.500535 25.957014 17 O -6.488664 25.987202 18 O -6.488502 25.987646 19 O -2.610830 21.476716 20 O -2.607539 21.491258 21 O -2.607416 21.491134 22 O -2.597976 21.516687 23 O -2.597970 21.517082 24 O -0.878668 1.506546 25 O -0.831248 1.707073 26 O -0.765046 1.529574 27 O -0.759861 1.608847 28 O -0.751349 3.019750 29 O -0.681594 1.861193 30 O -0.628654 1.395844 31 O -0.613852 1.496216 32 O -0.580608 1.479020 33 O -0.529009 1.042273 34 O -0.484245 1.303385 35 O -0.474059 1.292131 36 O -0.461733 1.211957 37 O -0.447056 1.228416 38 O -0.434776 1.236314 39 O -0.424422 1.316150 40 O -0.400471 1.198086 41 O -0.388640 1.398548 42 O -0.372320 1.135094 43 O -0.365972 1.211986 44 O -0.356798 1.439133 45 O -0.354130 1.404076 46 O -0.337380 1.674586 47 O -0.281396 2.254119 48 O -0.276664 2.438528 49 O -0.266513 1.294707 50 O -0.255583 1.681031 51 V -0.049712 1.783433 52 V -0.024348 1.238274 53 V -0.003093 0.356906 54 V 0.002899 1.341370 55 V 0.009366 0.365660 56 V 0.013384 0.334502 57 V 0.026591 0.338796 58 V 0.029507 0.307724 59 V 0.034115 0.301051 60 V 0.044283 0.393990 61 V 0.051001 0.326153 62 V 0.055943 0.304346 63 V 0.060195 0.292341 64 V 0.062675 0.287685 65 V 0.074487 0.443953 66 V 0.078888 0.341144 67 V 0.085017 0.340667 68 V 0.089956 0.354529 69 V 0.091715 0.308661 70 V 0.094977 0.426469 71 V 0.098222 0.354310 72 V 0.110392 0.366962 73 V 0.113992 0.419877 74 V 0.121951 0.847181 75 V 0.128261 0.511414 76 V 0.137177 0.697946 77 V 0.139084 0.510161 78 V 0.144562 0.394937 79 V 0.150908 0.481182 80 V 0.154984 0.571903 81 V 0.158675 0.588539 82 V 0.166895 0.624828 83 V 0.174994 0.566370 84 V 0.177696 0.702282 85 V 0.181750 0.663599 86 V 0.191400 0.756410 87 V 0.192044 0.631254 88 V 0.197902 0.560166 89 V 0.198986 0.805837 90 V 0.201780 0.844039 91 V 0.212181 0.728883 92 V 0.213364 0.640600 93 V 0.219879 0.789463 94 V 0.222456 0.749164 95 V 0.228863 0.874430 96 V 0.230351 0.960074 97 V 0.236315 0.594805 98 V 0.239954 0.663560 99 V 0.243104 0.764400 100 V 0.248108 0.906023 101 V 0.253795 0.983739 102 V 0.258722 0.742097 103 V 0.267187 0.739863 104 V 0.271543 1.029019 105 V 0.280894 0.886594 106 V 0.296133 0.865472 107 V 0.306680 1.219283 108 V 0.311176 1.113025 109 V 0.322936 1.167128 110 V 0.325828 1.326091 111 V 0.326991 1.409394 112 V 0.350575 1.469768 113 V 0.365006 1.423285 114 V 0.385296 1.381863 115 V 0.394359 1.543053 116 V 0.401980 1.451421 117 V 0.407428 1.683768 118 V 0.420995 1.249437 119 V 0.436969 1.447829 120 V 0.441003 1.314694 121 V 0.462605 1.363306 122 V 0.472683 1.189917 123 V 0.488102 1.451045 124 V 0.496468 1.704243 125 V 0.503769 1.633971 126 V 0.508177 1.518560 127 V 0.515570 1.515102 128 V 0.521606 1.576457 129 V 0.529511 1.577999 130 V 0.533964 1.454161 131 V 0.539415 1.530927 132 V 0.549538 1.508473 133 V 0.561006 1.623873 134 V 0.568103 1.669333 135 V 0.582309 1.722568 136 V 0.585923 1.706868 137 V 0.600365 1.532592 138 V 0.609942 1.769883 139 V 0.621200 1.627830 140 V 0.624176 1.648355 141 V 0.629323 1.632686 142 V 0.632169 1.558617 143 V 0.638241 1.810146 144 V 0.639031 1.721661 145 V 0.644193 1.647814 146 V 0.652425 1.749366 147 V 0.668460 1.666605 148 V 0.678713 1.837378 149 V 0.683607 1.636058 150 V 0.687397 1.592638 151 V 0.700558 1.580848 152 V 0.704117 1.843275 153 V 0.711578 2.000412 154 V 0.732593 2.053383 155 V 0.734491 1.784521 156 V 0.759206 1.846687 157 V 0.764027 1.620612 158 V 0.769272 1.976158 159 V 0.776226 2.037111 160 V 0.781855 1.797959 161 V 0.798747 1.865283 162 V 0.803749 1.741511 163 V 0.806217 1.991735 164 V 0.821063 1.703778 165 V 0.823479 1.890412 166 V 0.831737 1.669650 167 V 0.842185 1.768424 168 V 0.854556 1.885385 169 V 0.870296 2.019902 170 V 0.889451 1.760658 171 V 0.904245 1.877068 172 V 0.919169 2.100173 173 V 0.959764 1.742627 174 V 0.968621 1.776434 175 V 0.977438 1.888371 176 V 0.998253 1.830985 177 V 1.023320 1.799396 178 V 1.037809 1.867401 179 V 1.055652 1.927304 180 V 1.069321 1.939519 181 V 1.094372 2.232588 182 V 1.104897 1.811024 183 V 1.120986 1.997120 184 V 1.145122 1.848163 185 V 1.176716 1.993503 186 V 1.185163 1.951915 187 V 1.207427 2.196986 188 V 1.208685 1.970702 189 V 1.231152 2.089163 190 V 1.246857 1.977052 191 V 1.262184 2.163015 192 V 1.277189 2.339098 193 V 1.280623 2.429569 194 V 1.306356 2.410997 195 V 1.322544 2.367777 196 V 1.324778 2.461657 197 V 1.337027 2.214146 198 V 1.345534 2.557980 199 V 1.365866 2.395509 200 V 1.377232 2.569275 201 V 1.399201 2.474965 202 V 1.407448 2.473758 203 V 1.425526 2.680900 204 V 1.455555 2.556194 205 V 1.462216 2.511931 206 V 1.472701 2.197431 207 V 1.503976 2.506617 208 V 1.525353 2.612477 209 V 1.552748 2.806658 210 V 1.573849 2.653549 211 V 1.609212 2.618775 212 V 1.616223 2.702029 213 V 1.640953 2.463028 214 V 1.679535 2.496257 215 V 1.693443 2.817107 216 V 1.730248 2.730989 217 V 1.749241 2.915716 218 V 1.761722 2.972888 219 V 1.776120 2.650012 220 V 1.810443 2.903709 221 V 1.858017 2.917470 222 V 1.871901 4.610810 223 V 1.915652 4.676170 224 V 1.918079 3.485362 225 V 1.933443 4.519166 226 V 1.948754 4.772381 227 V 1.978759 5.130215 228 V 1.988837 4.022775 229 V 1.997954 5.301090 230 V 2.016815 5.158763 231 V 2.037908 3.554178 232 V 2.067911 3.632477 233 V 2.105201 4.323853 234 V 2.131385 5.591073 235 V 2.147396 4.954975 236 V 2.175104 3.833000 237 V 2.185339 3.591094 238 V 2.212667 4.856834 239 V 2.220511 4.294117 240 V 2.262672 3.965213 241 V 2.283477 5.099306 242 V 2.324715 4.101138 243 V 2.333858 3.909046 244 V 2.338493 4.382812 245 V 2.359839 4.260255 246 V 2.367627 4.063940 247 V 2.398298 3.918277 248 V 2.406635 3.733036 249 V 2.477275 3.666083 250 V 2.491468 3.805614 251 V 2.528329 3.845341 252 V 2.594082 4.041430 253 V 2.652758 4.659883 254 V 2.658758 4.314167 255 V 2.662654 3.674765 256 V 2.667073 5.317546 257 V 2.692561 4.040755 258 V 2.726313 4.281000 259 V 2.742546 4.196546 260 V 2.753340 4.182482 261 V 2.765324 4.129433 262 V 2.774824 4.497353 263 V 2.793631 4.320212 264 V 2.833065 6.000066 265 V 2.839216 6.253519 266 V 2.855013 5.747177 267 V 2.879068 5.186388 268 V 2.895513 5.859805 269 V 2.900484 5.460627 270 V 2.923629 5.305853 271 V 2.972780 5.194475 272 V 3.005271 5.266504 273 V 3.052865 5.737536 274 V 3.074194 5.370043 275 V 3.109387 5.875248 276 V 3.110974 5.083035 277 V 3.135064 5.603679 278 V 3.162385 5.269523 279 V 3.171694 5.195702 280 V 3.198537 5.605141 281 V 3.234574 5.470567 282 V 3.256635 5.931661 283 V 3.262843 5.731418 284 V 3.280345 5.712250 285 V 3.295690 5.232377 286 V 3.297842 5.121643 287 V 3.299618 5.126469 288 V 3.311146 5.145310 289 V 3.335647 5.661661 290 V 3.374466 5.893664 291 V 3.388932 6.019806 292 V 3.391232 5.779934 293 V 3.420654 5.367064 294 V 3.430832 5.781245 295 V 3.446016 5.625181 296 V 3.466320 6.108374 297 V 3.472577 5.697195 298 V 3.488166 5.646436 299 V 3.502664 5.618645 300 V 3.529270 5.983384 301 V 3.546267 5.826539 302 V 3.558505 5.785296 303 V 3.567363 5.562625 304 V 3.581757 5.631758 305 V 3.591937 5.706114 306 V 3.604549 5.605406 307 V 3.609786 5.630794 308 V 3.645217 5.894208 309 V 3.656672 5.790649 310 V 3.666126 5.657343 311 V 3.677457 5.747825 312 V 3.724669 6.293066 313 V 3.747362 6.092332 314 V 3.754765 6.142209 315 V 3.773423 5.687269 316 V 3.777760 5.825983 317 V 3.841301 6.046948 318 V 3.846468 5.876104 319 V 3.878234 6.070587 320 V 3.881457 5.901330 321 V 3.927809 6.365598 322 V 3.945566 6.075718 323 V 3.966172 5.930024 324 V 3.970461 6.333711 325 V 4.007716 6.025804 326 V 4.092135 6.046574 327 V 4.123759 6.085054 328 V 4.221287 6.223658 329 V 4.230933 6.316126 330 V 4.254518 6.380795 331 V 4.259999 6.450110 332 V 4.392246 6.853197 333 V 4.524615 6.885974 334 V 4.551103 7.262233 335 V 4.584971 7.093973 336 V 4.664337 7.204935 337 V 4.823067 7.676924 338 V 4.897543 7.932718 339 V 5.294056 8.344642 340 V 6.262729 20.525275 341 V 6.280716 20.522531 342 V 6.349786 20.610074 343 V 6.379403 20.526445 344 V 6.418066 21.124670 345 V 6.940628 29.907745 346 V 7.636397 31.027467 347 V 7.683059 31.047916 348 V 7.800790 31.203751 349 V 23.649073 60.273316 350 V 23.873979 60.282683 351 V 23.924239 60.334527 352 V 23.998961 60.356542 353 V 24.014714 60.410117 354 V 24.039357 60.380829 355 V 24.093914 60.443159 356 V 24.112578 60.438585 357 V 24.147014 60.409540 358 V 48.143326 178.551600 359 V 289.843970 757.865194 360 V 289.888503 757.901330 361 V 290.033244 758.024381 362 V 1020.984998 2598.770202 Total kinetic energy from orbitals= 2.919413275119D+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: C9H11Br 1-bromo-1-phenylpropane conformer 1 Storage needed: 394904 in NPA, 525756 in NBO (********** available) GSVD: LWork= 55002 too small for GESVD, short by 95345 words or 95345 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99893 -10.04326 2 C 1 S Val( 2S) 0.87628 -0.14439 3 C 1 S Ryd( 3S) 0.00086 0.97084 4 C 1 S Ryd( 4S) 0.00029 1.88233 5 C 1 S Ryd( 5S) 0.00001 21.14608 6 C 1 px Val( 2p) 1.06398 -0.08005 7 C 1 px Ryd( 4p) 0.00681 1.11588 8 C 1 px Ryd( 3p) 0.00032 0.76698 9 C 1 px Ryd( 5p) 0.00014 3.52958 10 C 1 py Val( 2p) 1.01576 -0.11422 11 C 1 py Ryd( 4p) 0.00379 0.58300 12 C 1 py Ryd( 3p) 0.00043 0.57946 13 C 1 py Ryd( 5p) 0.00005 2.73787 14 C 1 pz Val( 2p) 1.09581 -0.07464 15 C 1 pz Ryd( 4p) 0.00407 0.96433 16 C 1 pz Ryd( 3p) 0.00037 0.80171 17 C 1 pz Ryd( 5p) 0.00021 3.56713 18 C 1 dxy Ryd( 3d) 0.00052 1.19183 19 C 1 dxy Ryd( 4d) 0.00018 3.55214 20 C 1 dxz Ryd( 3d) 0.00078 1.97560 21 C 1 dxz Ryd( 4d) 0.00088 3.75014 22 C 1 dyz Ryd( 3d) 0.00012 1.16568 23 C 1 dyz Ryd( 4d) 0.00032 3.45831 24 C 1 dx2y2 Ryd( 3d) 0.00105 1.54453 25 C 1 dx2y2 Ryd( 4d) 0.00023 3.62928 26 C 1 dz2 Ryd( 3d) 0.00117 2.09334 27 C 1 dz2 Ryd( 4d) 0.00069 3.58962 28 C 2 S Cor( 1S) 1.99894 -10.10706 29 C 2 S Val( 2S) 1.03176 -0.28746 30 C 2 S Ryd( 4S) 0.00216 1.08662 31 C 2 S Ryd( 3S) 0.00080 0.90750 32 C 2 S Ryd( 5S) 0.00001 23.43457 33 C 2 px Val( 2p) 1.02270 -0.12862 34 C 2 px Ryd( 4p) 0.00437 0.62253 35 C 2 px Ryd( 3p) 0.00045 0.56050 36 C 2 px Ryd( 5p) 0.00009 3.38607 37 C 2 py Val( 2p) 0.96100 -0.16076 38 C 2 py Ryd( 4p) 0.00294 0.59480 39 C 2 py Ryd( 3p) 0.00087 0.47167 40 C 2 py Ryd( 5p) 0.00009 3.06853 41 C 2 pz Val( 2p) 1.16266 -0.11967 42 C 2 pz Ryd( 4p) 0.00712 0.63966 43 C 2 pz Ryd( 3p) 0.00059 0.49407 44 C 2 pz Ryd( 5p) 0.00010 3.44430 45 C 2 dxy Ryd( 3d) 0.00175 1.27199 46 C 2 dxy Ryd( 4d) 0.00020 3.47572 47 C 2 dxz Ryd( 3d) 0.00087 1.25212 48 C 2 dxz Ryd( 4d) 0.00021 3.47030 49 C 2 dyz Ryd( 3d) 0.00176 1.24298 50 C 2 dyz Ryd( 4d) 0.00015 3.37188 51 C 2 dx2y2 Ryd( 3d) 0.00204 1.39798 52 C 2 dx2y2 Ryd( 4d) 0.00019 3.61873 53 C 2 dz2 Ryd( 3d) 0.00224 1.37960 54 C 2 dz2 Ryd( 4d) 0.00026 3.63697 55 C 3 S Cor( 1S) 1.99921 -10.04169 56 C 3 S Val( 2S) 1.02368 -0.24577 57 C 3 S Ryd( 3S) 0.00221 0.85193 58 C 3 S Ryd( 4S) 0.00036 0.96853 59 C 3 S Ryd( 5S) 0.00000 23.09375 60 C 3 px Val( 2p) 1.09295 -0.10153 61 C 3 px Ryd( 4p) 0.00289 0.66145 62 C 3 px Ryd( 3p) 0.00052 0.48388 63 C 3 px Ryd( 5p) 0.00017 3.26261 64 C 3 py Val( 2p) 1.09957 -0.10374 65 C 3 py Ryd( 4p) 0.00257 0.54990 66 C 3 py Ryd( 3p) 0.00045 0.29150 67 C 3 py Ryd( 5p) 0.00013 3.25567 68 C 3 pz Val( 2p) 1.16963 -0.10243 69 C 3 pz Ryd( 4p) 0.00234 0.56819 70 C 3 pz Ryd( 3p) 0.00031 0.31778 71 C 3 pz Ryd( 5p) 0.00006 3.28224 72 C 3 dxy Ryd( 3d) 0.00126 1.69792 73 C 3 dxy Ryd( 4d) 0.00024 3.25836 74 C 3 dxz Ryd( 3d) 0.00064 1.59659 75 C 3 dxz Ryd( 4d) 0.00016 3.01124 76 C 3 dyz Ryd( 3d) 0.00112 1.62692 77 C 3 dyz Ryd( 4d) 0.00021 3.04576 78 C 3 dx2y2 Ryd( 3d) 0.00068 1.69414 79 C 3 dx2y2 Ryd( 4d) 0.00016 3.18445 80 C 3 dz2 Ryd( 3d) 0.00140 1.72805 81 C 3 dz2 Ryd( 4d) 0.00013 3.29332 82 C 4 S Cor( 1S) 1.99936 -10.02434 83 C 4 S Val( 2S) 1.08453 -0.25338 84 C 4 S Ryd( 3S) 0.00086 0.65028 85 C 4 S Ryd( 4S) 0.00027 0.81837 86 C 4 S Ryd( 5S) 0.00000 23.33872 87 C 4 px Val( 2p) 1.08152 -0.08920 88 C 4 px Ryd( 4p) 0.00121 0.52819 89 C 4 px Ryd( 3p) 0.00035 0.24887 90 C 4 px Ryd( 5p) 0.00010 3.11662 91 C 4 py Val( 2p) 1.20619 -0.09566 92 C 4 py Ryd( 4p) 0.00211 0.59217 93 C 4 py Ryd( 3p) 0.00017 0.26857 94 C 4 py Ryd( 5p) 0.00002 3.19561 95 C 4 pz Val( 2p) 1.19145 -0.09375 96 C 4 pz Ryd( 4p) 0.00145 0.55645 97 C 4 pz Ryd( 3p) 0.00012 0.25763 98 C 4 pz Ryd( 5p) 0.00003 3.19005 99 C 4 dxy Ryd( 3d) 0.00105 1.87879 100 C 4 dxy Ryd( 4d) 0.00006 2.92650 101 C 4 dxz Ryd( 3d) 0.00032 1.73699 102 C 4 dxz Ryd( 4d) 0.00010 2.72947 103 C 4 dyz Ryd( 3d) 0.00086 1.76208 104 C 4 dyz Ryd( 4d) 0.00002 2.79895 105 C 4 dx2y2 Ryd( 3d) 0.00085 1.85409 106 C 4 dx2y2 Ryd( 4d) 0.00006 2.89849 107 C 4 dz2 Ryd( 3d) 0.00151 1.91659 108 C 4 dz2 Ryd( 4d) 0.00003 2.98209 109 H 5 S Val( 1S) 0.79561 0.03185 110 H 5 S Ryd( 2S) 0.00057 0.66677 111 H 5 S Ryd( 3S) 0.00010 2.10932 112 H 5 px Ryd( 2p) 0.00013 2.14367 113 H 5 py Ryd( 2p) 0.00020 2.56007 114 H 5 pz Ryd( 2p) 0.00013 2.15144 115 H 6 S Val( 1S) 0.78643 0.04382 116 H 6 S Ryd( 2S) 0.00091 0.85449 117 H 6 S Ryd( 3S) 0.00011 1.96230 118 H 6 px Ryd( 2p) 0.00019 2.41354 119 H 6 py Ryd( 2p) 0.00020 2.43441 120 H 6 pz Ryd( 2p) 0.00011 2.01277 121 H 7 S Val( 1S) 0.80483 0.02691 122 H 7 S Ryd( 2S) 0.00104 0.73490 123 H 7 S Ryd( 3S) 0.00009 2.08377 124 H 7 px Ryd( 2p) 0.00013 2.06172 125 H 7 py Ryd( 2p) 0.00012 1.98826 126 H 7 pz Ryd( 2p) 0.00025 2.77175 127 C 8 S Cor( 1S) 1.99903 -10.03467 128 C 8 S Val( 2S) 0.93774 -0.16449 129 C 8 S Ryd( 4S) 0.00123 1.04030 130 C 8 S Ryd( 3S) 0.00013 0.83961 131 C 8 S Ryd( 5S) 0.00002 21.72423 132 C 8 px Val( 2p) 1.08263 -0.06273 133 C 8 px Ryd( 4p) 0.00430 0.94483 134 C 8 px Ryd( 3p) 0.00057 0.50919 135 C 8 px Ryd( 5p) 0.00017 3.48578 136 C 8 py Val( 2p) 0.99321 -0.11592 137 C 8 py Ryd( 4p) 0.00119 0.53367 138 C 8 py Ryd( 3p) 0.00044 0.34949 139 C 8 py Ryd( 5p) 0.00004 2.80639 140 C 8 pz Val( 2p) 1.15291 -0.06368 141 C 8 pz Ryd( 4p) 0.00600 1.03464 142 C 8 pz Ryd( 3p) 0.00034 0.40041 143 C 8 pz Ryd( 5p) 0.00010 3.50829 144 C 8 dxy Ryd( 3d) 0.00029 1.41248 145 C 8 dxy Ryd( 4d) 0.00014 3.14311 146 C 8 dxz Ryd( 3d) 0.00088 2.00003 147 C 8 dxz Ryd( 4d) 0.00073 3.60366 148 C 8 dyz Ryd( 3d) 0.00033 1.31300 149 C 8 dyz Ryd( 4d) 0.00006 3.06979 150 C 8 dx2y2 Ryd( 3d) 0.00117 2.01880 151 C 8 dx2y2 Ryd( 4d) 0.00011 3.44269 152 C 8 dz2 Ryd( 3d) 0.00083 1.82672 153 C 8 dz2 Ryd( 4d) 0.00048 3.55530 154 C 9 S Cor( 1S) 1.99915 -10.03620 155 C 9 S Val( 2S) 0.94863 -0.17173 156 C 9 S Ryd( 3S) 0.00120 1.31236 157 C 9 S Ryd( 4S) 0.00011 1.39308 158 C 9 S Ryd( 5S) 0.00000 20.71618 159 C 9 px Val( 2p) 1.09859 -0.05821 160 C 9 px Ryd( 4p) 0.00523 0.92640 161 C 9 px Ryd( 3p) 0.00034 0.45675 162 C 9 px Ryd( 5p) 0.00016 3.37363 163 C 9 py Val( 2p) 0.99665 -0.11478 164 C 9 py Ryd( 4p) 0.00123 0.52144 165 C 9 py Ryd( 3p) 0.00035 0.31519 166 C 9 py Ryd( 5p) 0.00002 2.76577 167 C 9 pz Val( 2p) 1.13349 -0.06154 168 C 9 pz Ryd( 4p) 0.00613 1.00253 169 C 9 pz Ryd( 3p) 0.00028 0.41305 170 C 9 pz Ryd( 5p) 0.00013 3.41086 171 C 9 dxy Ryd( 3d) 0.00029 1.45704 172 C 9 dxy Ryd( 4d) 0.00012 3.02001 173 C 9 dxz Ryd( 3d) 0.00073 2.23226 174 C 9 dxz Ryd( 4d) 0.00082 3.56422 175 C 9 dyz Ryd( 3d) 0.00027 1.40332 176 C 9 dyz Ryd( 4d) 0.00010 2.97306 177 C 9 dx2y2 Ryd( 3d) 0.00118 1.94698 178 C 9 dx2y2 Ryd( 4d) 0.00015 3.31153 179 C 9 dz2 Ryd( 3d) 0.00090 1.94552 180 C 9 dz2 Ryd( 4d) 0.00036 3.44459 181 C 10 S Cor( 1S) 1.99915 -10.03634 182 C 10 S Val( 2S) 0.95128 -0.17269 183 C 10 S Ryd( 3S) 0.00119 1.04857 184 C 10 S Ryd( 4S) 0.00011 1.36360 185 C 10 S Ryd( 5S) 0.00001 21.13986 186 C 10 px Val( 2p) 1.16663 -0.06249 187 C 10 px Ryd( 4p) 0.00662 1.07206 188 C 10 px Ryd( 3p) 0.00026 0.38882 189 C 10 px Ryd( 5p) 0.00006 3.42440 190 C 10 py Val( 2p) 0.99552 -0.11465 191 C 10 py Ryd( 4p) 0.00135 0.51829 192 C 10 py Ryd( 3p) 0.00032 0.31305 193 C 10 py Ryd( 5p) 0.00002 2.76012 194 C 10 pz Val( 2p) 1.06464 -0.05665 195 C 10 pz Ryd( 4p) 0.00456 0.79527 196 C 10 pz Ryd( 3p) 0.00048 0.49456 197 C 10 pz Ryd( 5p) 0.00021 3.40209 198 C 10 dxy Ryd( 3d) 0.00037 1.43140 199 C 10 dxy Ryd( 4d) 0.00007 2.89245 200 C 10 dxz Ryd( 3d) 0.00077 2.08762 201 C 10 dxz Ryd( 4d) 0.00042 3.45137 202 C 10 dyz Ryd( 3d) 0.00020 1.52436 203 C 10 dyz Ryd( 4d) 0.00014 2.97719 204 C 10 dx2y2 Ryd( 3d) 0.00099 1.69053 205 C 10 dx2y2 Ryd( 4d) 0.00033 3.22104 206 C 10 dz2 Ryd( 3d) 0.00106 2.43675 207 C 10 dz2 Ryd( 4d) 0.00056 3.47680 208 C 11 S Cor( 1S) 1.99916 -10.03639 209 C 11 S Val( 2S) 0.94904 -0.17199 210 C 11 S Ryd( 4S) 0.00123 1.30301 211 C 11 S Ryd( 3S) 0.00012 1.28978 212 C 11 S Ryd( 5S) 0.00000 20.77196 213 C 11 px Val( 2p) 1.07572 -0.05627 214 C 11 px Ryd( 4p) 0.00461 0.85018 215 C 11 px Ryd( 3p) 0.00036 0.52075 216 C 11 px Ryd( 5p) 0.00019 3.38634 217 C 11 py Val( 2p) 0.99327 -0.11425 218 C 11 py Ryd( 4p) 0.00114 0.52251 219 C 11 py Ryd( 3p) 0.00033 0.31426 220 C 11 py Ryd( 5p) 0.00002 2.77670 221 C 11 pz Val( 2p) 1.15720 -0.06218 222 C 11 pz Ryd( 4p) 0.00683 1.07433 223 C 11 pz Ryd( 3p) 0.00024 0.36780 224 C 11 pz Ryd( 5p) 0.00008 3.41784 225 C 11 dxy Ryd( 3d) 0.00028 1.48549 226 C 11 dxy Ryd( 4d) 0.00013 3.06689 227 C 11 dxz Ryd( 3d) 0.00075 2.11655 228 C 11 dxz Ryd( 4d) 0.00060 3.54413 229 C 11 dyz Ryd( 3d) 0.00031 1.36422 230 C 11 dyz Ryd( 4d) 0.00007 2.96802 231 C 11 dx2y2 Ryd( 3d) 0.00123 2.08566 232 C 11 dx2y2 Ryd( 4d) 0.00016 3.34690 233 C 11 dz2 Ryd( 3d) 0.00084 1.87191 234 C 11 dz2 Ryd( 4d) 0.00057 3.47387 235 C 12 S Cor( 1S) 1.99903 -10.03288 236 C 12 S Val( 2S) 0.93664 -0.16182 237 C 12 S Ryd( 4S) 0.00132 1.08271 238 C 12 S Ryd( 3S) 0.00014 0.76399 239 C 12 S Ryd( 5S) 0.00002 21.87323 240 C 12 px Val( 2p) 1.10928 -0.06339 241 C 12 px Ryd( 4p) 0.00483 1.07451 242 C 12 px Ryd( 3p) 0.00037 0.50841 243 C 12 px Ryd( 5p) 0.00014 3.47202 244 C 12 py Val( 2p) 0.98764 -0.11452 245 C 12 py Ryd( 4p) 0.00095 0.56392 246 C 12 py Ryd( 3p) 0.00042 0.40259 247 C 12 py Ryd( 5p) 0.00003 2.79587 248 C 12 pz Val( 2p) 1.13229 -0.05850 249 C 12 pz Ryd( 4p) 0.00535 0.95555 250 C 12 pz Ryd( 3p) 0.00033 0.47430 251 C 12 pz Ryd( 5p) 0.00011 3.45974 252 C 12 dxy Ryd( 3d) 0.00031 1.37492 253 C 12 dxy Ryd( 4d) 0.00013 3.13242 254 C 12 dxz Ryd( 3d) 0.00077 2.08910 255 C 12 dxz Ryd( 4d) 0.00087 3.64417 256 C 12 dyz Ryd( 3d) 0.00032 1.34113 257 C 12 dyz Ryd( 4d) 0.00007 3.09409 258 C 12 dx2y2 Ryd( 3d) 0.00113 1.91626 259 C 12 dx2y2 Ryd( 4d) 0.00010 3.41873 260 C 12 dz2 Ryd( 3d) 0.00100 1.87340 261 C 12 dz2 Ryd( 4d) 0.00034 3.53272 262 H 13 S Val( 1S) 0.78809 0.04481 263 H 13 S Ryd( 2S) 0.00102 1.31279 264 H 13 S Ryd( 3S) 0.00014 1.82199 265 H 13 px Ryd( 2p) 0.00018 2.70596 266 H 13 py Ryd( 2p) 0.00021 1.96217 267 H 13 pz Ryd( 2p) 0.00031 2.81074 268 H 14 S Val( 1S) 0.79178 0.04203 269 H 14 S Ryd( 2S) 0.00057 1.07830 270 H 14 S Ryd( 3S) 0.00015 1.99720 271 H 14 px Ryd( 2p) 0.00010 2.59919 272 H 14 py Ryd( 2p) 0.00020 1.92696 273 H 14 pz Ryd( 2p) 0.00037 2.83523 274 H 15 S Val( 1S) 0.79207 0.04273 275 H 15 S Ryd( 2S) 0.00044 1.03660 276 H 15 S Ryd( 3S) 0.00015 2.00971 277 H 15 px Ryd( 2p) 0.00040 2.86446 278 H 15 py Ryd( 2p) 0.00021 1.93089 279 H 15 pz Ryd( 2p) 0.00006 2.55098 280 H 16 S Val( 1S) 0.79134 0.04169 281 H 16 S Ryd( 2S) 0.00055 1.06514 282 H 16 S Ryd( 3S) 0.00015 1.98741 283 H 16 px Ryd( 2p) 0.00018 2.66849 284 H 16 py Ryd( 2p) 0.00021 1.93060 285 H 16 pz Ryd( 2p) 0.00029 2.75603 286 H 17 S Val( 1S) 0.79323 0.03767 287 H 17 S Ryd( 2S) 0.00098 1.24136 288 H 17 S Ryd( 3S) 0.00014 1.86835 289 H 17 px Ryd( 2p) 0.00010 2.61543 290 H 17 py Ryd( 2p) 0.00019 1.95292 291 H 17 pz Ryd( 2p) 0.00039 2.85815 292 H 18 S Val( 1S) 0.78716 0.02385 293 H 18 S Ryd( 2S) 0.00117 0.85385 294 H 18 S Ryd( 3S) 0.00012 2.07456 295 H 18 px Ryd( 2p) 0.00018 2.43065 296 H 18 py Ryd( 2p) 0.00023 2.59554 297 H 18 pz Ryd( 2p) 0.00011 2.12591 298 H 19 S Val( 1S) 0.79223 0.02963 299 H 19 S Ryd( 2S) 0.00124 0.90819 300 H 19 S Ryd( 3S) 0.00012 2.02145 301 H 19 px Ryd( 2p) 0.00015 2.16714 302 H 19 py Ryd( 2p) 0.00012 2.14680 303 H 19 pz Ryd( 2p) 0.00030 2.86388 304 Br 20 S Cor( 1S) 2.00000 -481.43920 305 Br 20 S Cor( 2S) 2.00000 -60.68025 306 Br 20 S Cor( 3S) 1.99986 -11.45116 307 Br 20 S Val( 4S) 1.90340 -1.01445 308 Br 20 S Ryd( 6S) 0.00137 1.26832 309 Br 20 S Ryd( 5S) 0.00035 0.34898 310 Br 20 S Ryd( 7S) 0.00000 15.15138 311 Br 20 S Ryd( 8S) 0.00000 100.01278 312 Br 20 S Ryd( 9S) 0.00000 960.25949 313 Br 20 px Cor( 2p) 2.00000 -56.03594 314 Br 20 px Cor( 3p) 1.99997 -6.71738 315 Br 20 px Val( 4p) 1.77680 -0.27047 316 Br 20 px Ryd( 6p) 0.00120 0.47647 317 Br 20 px Ryd( 5p) 0.00009 0.28709 318 Br 20 px Ryd( 7p) 0.00001 3.50346 319 Br 20 px Ryd( 8p) 0.00000 11.07793 320 Br 20 px Ryd( 9p) 0.00000 284.92099 321 Br 20 py Cor( 2p) 2.00000 -56.03753 322 Br 20 py Cor( 3p) 1.99994 -6.72157 323 Br 20 py Val( 4p) 1.43555 -0.25082 324 Br 20 py Ryd( 6p) 0.00204 0.45560 325 Br 20 py Ryd( 5p) 0.00017 0.24021 326 Br 20 py Ryd( 7p) 0.00001 3.68588 327 Br 20 py Ryd( 8p) 0.00000 11.01471 328 Br 20 py Ryd( 9p) 0.00000 284.92713 329 Br 20 pz Cor( 2p) 2.00000 -56.03530 330 Br 20 pz Cor( 3p) 1.99998 -6.71571 331 Br 20 pz Val( 4p) 1.93323 -0.28043 332 Br 20 pz Ryd( 6p) 0.00085 0.42847 333 Br 20 pz Ryd( 5p) 0.00015 0.27853 334 Br 20 pz Ryd( 7p) 0.00001 3.31035 335 Br 20 pz Ryd( 8p) 0.00000 11.10715 336 Br 20 pz Ryd( 9p) 0.00000 284.91510 337 Br 20 dxy Cor( 3d) 1.99986 -2.60664 338 Br 20 dxy Ryd( 4d) 0.00151 1.02321 339 Br 20 dxy Ryd( 5d) 0.00007 2.01577 340 Br 20 dxy Ryd( 6d) 0.00000 6.17828 341 Br 20 dxz Cor( 3d) 1.99995 -2.60084 342 Br 20 dxz Ryd( 4d) 0.00025 0.77695 343 Br 20 dxz Ryd( 5d) 0.00002 1.87300 344 Br 20 dxz Ryd( 6d) 0.00000 6.13944 345 Br 20 dyz Cor( 3d) 1.99993 -2.60500 346 Br 20 dyz Ryd( 4d) 0.00073 0.89677 347 Br 20 dyz Ryd( 5d) 0.00002 1.96771 348 Br 20 dyz Ryd( 6d) 0.00000 6.14434 349 Br 20 dx2y2 Cor( 3d) 1.99992 -2.60670 350 Br 20 dx2y2 Ryd( 4d) 0.00095 0.99081 351 Br 20 dx2y2 Ryd( 5d) 0.00004 2.04007 352 Br 20 dx2y2 Ryd( 6d) 0.00000 6.16372 353 Br 20 dz2 Cor( 3d) 1.99993 -2.60165 354 Br 20 dz2 Ryd( 4d) 0.00076 0.81909 355 Br 20 dz2 Ryd( 5d) 0.00006 1.87295 356 Br 20 dz2 Ryd( 6d) 0.00000 6.15204 357 H 21 S Val( 1S) 0.78480 0.03260 358 H 21 S Ryd( 2S) 0.00149 0.90278 359 H 21 S Ryd( 3S) 0.00012 2.10601 360 H 21 px Ryd( 2p) 0.00012 2.27633 361 H 21 py Ryd( 2p) 0.00014 2.10491 362 H 21 pz Ryd( 2p) 0.00040 2.88517 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 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 8 Population inversion found on atom C 9 Population inversion found on atom C 10 Population inversion found on atom C 11 Population inversion found on atom C 12 Population inversion found on atom Br 20 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.07404 1.99893 4.05183 0.02328 6.07404 C 2 -0.20634 1.99894 4.17812 0.02928 6.20634 C 3 -0.40305 1.99921 4.38584 0.01800 6.40305 C 4 -0.57462 1.99936 4.56369 0.01157 6.57462 H 5 0.20326 0.00000 0.79561 0.00112 0.79674 H 6 0.21204 0.00000 0.78643 0.00153 0.78796 H 7 0.19354 0.00000 0.80483 0.00163 0.80646 C 8 -0.18508 1.99903 4.16650 0.01955 6.18508 C 9 -0.19660 1.99915 4.17736 0.02009 6.19660 C 10 -0.19729 1.99915 4.17807 0.02007 6.19729 C 11 -0.19448 1.99916 4.17523 0.02010 6.19448 C 12 -0.18394 1.99903 4.16584 0.01906 6.18394 H 13 0.21005 0.00000 0.78809 0.00186 0.78995 H 14 0.20682 0.00000 0.79178 0.00140 0.79318 H 15 0.20667 0.00000 0.79207 0.00126 0.79333 H 16 0.20728 0.00000 0.79134 0.00138 0.79272 H 17 0.20498 0.00000 0.79323 0.00179 0.79502 H 18 0.21103 0.00000 0.78716 0.00181 0.78897 H 19 0.20584 0.00000 0.79223 0.00193 0.79416 Br 20 -0.05900 27.99934 7.04897 0.01069 35.05900 H 21 0.21293 0.00000 0.78480 0.00227 0.78707 ======================================================================= * Total * -0.00000 45.99129 53.79904 0.20966 100.00000 Natural Population -------------------------------------------------------- Core 45.99129 ( 99.9811% of 46) Valence 53.79904 ( 99.6279% of 54) Natural Minimal Basis 99.79034 ( 99.7903% of 100) Natural Rydberg Basis 0.20966 ( 0.2097% of 100) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.88)2p( 3.18)4p( 0.01) C 2 [core]2S( 1.03)2p( 3.15)3d( 0.01)4p( 0.01) C 3 [core]2S( 1.02)2p( 3.36)3d( 0.01)4p( 0.01) C 4 [core]2S( 1.08)2p( 3.48) H 5 1S( 0.80) H 6 1S( 0.79) H 7 1S( 0.80) C 8 [core]2S( 0.94)2p( 3.23)4p( 0.01) C 9 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 10 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 11 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 12 [core]2S( 0.94)2p( 3.23)4p( 0.01) H 13 1S( 0.79) H 14 1S( 0.79) H 15 1S( 0.79) H 16 1S( 0.79) H 17 1S( 0.79) H 18 1S( 0.79) H 19 1S( 0.79) Br 20 [core]4S( 1.90)4p( 5.15) H 21 1S( 0.78) 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 96.48963 3.51037 23 21 0 6 3 3 0.46 2(2) 1.90 96.48963 3.51037 23 21 0 6 3 3 0.46 3(1) 1.80 96.48963 3.51037 23 21 0 6 3 3 0.46 4(2) 1.80 96.48963 3.51037 23 21 0 6 3 3 0.46 5(1) 1.70 96.48963 3.51037 23 21 0 6 3 3 0.46 6(2) 1.70 96.48963 3.51037 23 21 0 6 3 3 0.46 7(1) 1.60 98.47058 1.52942 23 24 0 3 0 3 0.43 8(2) 1.60 97.82633 2.17367 23 23 0 4 1 3 0.44 9(3) 1.60 98.47058 1.52942 23 24 0 3 0 3 0.43 10(1) 1.50 98.47058 1.52942 23 24 0 3 0 3 0.43 11(2) 1.50 97.82633 2.17367 23 23 0 4 1 3 0.44 12(3) 1.50 98.47058 1.52942 23 24 0 3 0 3 0.43 13(1) 1.60 98.47058 1.52942 23 24 0 3 0 3 0.43 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 -------------------------------------------------------- Core 45.99130 ( 99.981% of 46) Valence Lewis 52.47927 ( 97.184% of 54) ================== ============================ Total Lewis 98.47058 ( 98.471% of 100) ----------------------------------------------------- Valence non-Lewis 1.39176 ( 1.392% of 100) Rydberg non-Lewis 0.13767 ( 0.138% of 100) ================== ============================ Total non-Lewis 1.52942 ( 1.529% of 100) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97759) BD ( 1) C 1 - C 2 ( 50.13%) 0.7080* C 1 s( 31.51%)p 2.17( 68.44%)d 0.00( 0.05%) 0.0000 0.5614 -0.0002 -0.0005 -0.0012 -0.8120 -0.0096 0.0076 0.0033 0.1076 0.0066 -0.0023 -0.0015 0.1148 -0.0067 -0.0001 0.0001 -0.0080 -0.0024 -0.0046 -0.0034 -0.0001 0.0008 0.0147 0.0103 -0.0007 -0.0094 ( 49.87%) 0.7062* C 2 s( 32.09%)p 2.11( 67.78%)d 0.00( 0.13%) 0.0002 0.5663 0.0137 -0.0022 0.0005 0.7910 -0.0069 -0.0037 0.0016 -0.1616 0.0034 -0.0010 0.0010 -0.1607 -0.0078 -0.0018 -0.0020 -0.0092 -0.0016 -0.0139 0.0003 0.0004 0.0017 0.0264 0.0050 -0.0175 -0.0006 2. (1.97069) BD ( 1) C 1 - C 8 ( 51.01%) 0.7142* C 1 s( 34.32%)p 1.91( 65.61%)d 0.00( 0.07%) -0.0001 0.5858 0.0007 -0.0007 0.0005 0.4820 0.0081 -0.0015 0.0006 -0.1053 -0.0014 -0.0003 0.0003 0.6422 -0.0126 -0.0046 0.0010 -0.0040 -0.0012 0.0096 0.0161 -0.0025 -0.0025 0.0149 0.0013 0.0092 0.0062 ( 48.99%) 0.6999* C 8 s( 35.96%)p 1.78( 63.94%)d 0.00( 0.11%) 0.0001 0.5996 0.0032 0.0009 0.0013 -0.5088 0.0244 0.0077 0.0019 0.0769 -0.0025 -0.0021 -0.0004 -0.6113 -0.0092 0.0115 -0.0024 -0.0055 0.0004 0.0133 0.0118 -0.0037 -0.0014 0.0169 -0.0025 0.0199 -0.0004 3. (1.65130) BD ( 2) C 1 - C 8 ( 50.78%) 0.7126* C 1 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0003 0.0089 -0.0041 0.0011 0.0001 0.1435 0.0019 0.0029 0.0015 0.9882 0.0061 0.0141 0.0037 0.0464 -0.0005 0.0008 0.0002 0.0123 0.0071 0.0033 0.0006 0.0030 0.0064 -0.0006 0.0033 -0.0023 0.0008 ( 49.22%) 0.7015* C 8 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0001 0.0078 -0.0023 0.0009 -0.0000 0.1267 0.0008 0.0025 0.0006 0.9912 0.0093 0.0163 0.0050 0.0269 0.0006 0.0001 -0.0001 -0.0021 -0.0017 -0.0019 -0.0007 -0.0161 -0.0052 -0.0025 0.0002 -0.0022 0.0003 4. (1.97151) BD ( 1) C 1 - C 12 ( 50.96%) 0.7139* C 1 s( 34.06%)p 1.93( 65.87%)d 0.00( 0.07%) -0.0000 0.5836 0.0020 0.0006 0.0005 0.2949 0.0074 -0.0021 -0.0001 -0.0125 0.0011 -0.0002 -0.0003 -0.7559 0.0089 0.0056 -0.0011 -0.0036 0.0012 -0.0084 -0.0115 -0.0005 0.0009 0.0117 -0.0023 0.0127 0.0131 ( 49.04%) 0.7003* C 12 s( 35.71%)p 1.80( 64.19%)d 0.00( 0.11%) 0.0001 0.5975 0.0033 0.0008 0.0012 -0.3320 0.0230 0.0035 0.0024 0.0242 -0.0017 -0.0007 -0.0007 0.7282 0.0037 -0.0123 0.0017 -0.0041 0.0019 -0.0081 -0.0091 -0.0005 0.0011 0.0143 -0.0056 0.0256 0.0044 5. (1.98126) BD ( 1) C 2 - C 3 ( 51.25%) 0.7159* C 2 s( 31.09%)p 2.21( 68.83%)d 0.00( 0.09%) 0.0001 0.5573 0.0166 -0.0038 0.0000 -0.3581 0.0057 0.0030 0.0006 0.6184 -0.0180 -0.0055 0.0041 -0.4209 -0.0048 0.0003 -0.0035 -0.0116 -0.0043 0.0070 0.0030 -0.0228 -0.0009 -0.0099 -0.0031 -0.0042 0.0006 ( 48.75%) 0.6982* C 3 s( 28.18%)p 2.54( 71.70%)d 0.00( 0.12%) 0.0003 0.5307 0.0141 0.0001 -0.0001 0.3102 0.0006 -0.0076 -0.0038 -0.6833 0.0104 0.0093 0.0002 0.3918 -0.0047 -0.0044 0.0010 -0.0170 0.0009 0.0095 0.0009 -0.0249 0.0038 -0.0112 -0.0031 -0.0053 0.0005 6. (1.96981) BD ( 1) C 2 -Br 20 ( 45.90%) 0.6775* C 2 s( 13.58%)p 6.34( 86.15%)d 0.02( 0.27%) 0.0000 0.3667 -0.0336 -0.0137 -0.0006 -0.4667 -0.0070 0.0110 0.0035 -0.7642 -0.0147 0.0191 0.0050 -0.2416 -0.0242 0.0017 0.0011 0.0333 -0.0035 0.0121 -0.0027 0.0180 -0.0027 -0.0205 0.0024 -0.0255 0.0057 ( 54.10%) 0.7355*Br 20 s( 10.59%)p 8.42( 89.20%)d 0.02( 0.22%) 0.0000 0.0000 0.0003 0.3236 -0.0341 -0.0013 -0.0001 -0.0000 -0.0000 0.0000 0.0002 0.4717 -0.0212 -0.0013 0.0007 0.0003 -0.0000 0.0000 0.0002 0.7831 -0.0360 -0.0022 0.0007 0.0003 -0.0000 0.0000 0.0001 0.2333 -0.0106 -0.0003 0.0013 0.0001 0.0000 0.0000 0.0331 -0.0027 0.0007 0.0000 0.0086 -0.0009 0.0004 0.0001 0.0161 -0.0000 0.0006 -0.0001 -0.0181 0.0015 -0.0003 0.0000 -0.0199 0.0009 -0.0004 7. (1.97615) BD ( 1) C 2 - H 21 ( 60.94%) 0.7807* C 2 s( 23.39%)p 3.27( 76.51%)d 0.00( 0.10%) -0.0002 0.4833 -0.0054 0.0156 -0.0002 -0.1593 0.0062 -0.0072 0.0006 0.0569 0.0035 0.0031 0.0014 0.8579 0.0016 0.0185 0.0023 -0.0014 0.0012 -0.0025 -0.0048 0.0057 -0.0004 0.0019 -0.0008 0.0294 0.0100 ( 39.06%) 0.6250* H 21 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0046 0.0002 0.0027 0.0008 -0.0199 8. (1.98817) BD ( 1) C 3 - C 4 ( 51.36%) 0.7167* C 3 s( 28.58%)p 2.50( 71.34%)d 0.00( 0.08%) 0.0000 0.5341 0.0243 -0.0003 0.0003 -0.7913 0.0083 0.0102 0.0009 0.1860 -0.0189 -0.0022 -0.0010 0.2280 0.0128 -0.0050 -0.0001 -0.0060 -0.0012 -0.0162 0.0020 -0.0010 0.0042 0.0189 0.0010 -0.0085 -0.0010 ( 48.64%) 0.6974* C 4 s( 29.51%)p 2.39( 70.41%)d 0.00( 0.09%) 0.0003 0.5428 0.0210 0.0032 0.0000 0.7844 -0.0116 -0.0147 -0.0022 -0.1931 -0.0084 0.0048 0.0023 -0.2255 0.0113 0.0029 -0.0011 -0.0119 0.0010 -0.0126 0.0012 0.0016 0.0009 0.0206 -0.0012 -0.0118 0.0009 9. (1.95914) BD ( 1) C 3 - H 18 ( 60.37%) 0.7770* C 3 s( 21.24%)p 3.70( 78.65%)d 0.01( 0.11%) -0.0002 0.4605 -0.0186 0.0002 -0.0000 0.5234 0.0093 0.0042 -0.0010 0.6940 0.0032 0.0095 0.0023 0.1742 0.0155 0.0018 0.0009 0.0255 0.0031 0.0122 -0.0027 0.0117 -0.0010 -0.0034 -0.0016 -0.0135 -0.0002 ( 39.63%) 0.6295* H 18 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0023 0.0001 -0.0098 -0.0130 -0.0018 10. (1.97572) BD ( 1) C 3 - H 19 ( 60.42%) 0.7773* C 3 s( 22.10%)p 3.52( 77.80%)d 0.00( 0.10%) 0.0001 -0.4698 0.0167 -0.0008 0.0002 -0.0368 -0.0020 0.0045 0.0020 0.1200 0.0148 0.0002 0.0003 0.8729 0.0083 0.0069 0.0018 0.0022 -0.0028 0.0023 0.0015 -0.0127 0.0019 0.0026 -0.0012 -0.0283 -0.0043 ( 39.58%) 0.6291* H 19 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0025 -0.0001 0.0011 -0.0020 -0.0168 11. (1.98761) BD ( 1) C 4 - H 5 ( 60.11%) 0.7753* C 4 s( 23.25%)p 3.30( 76.65%)d 0.00( 0.09%) -0.0001 0.4822 -0.0047 0.0008 0.0001 -0.2719 0.0095 -0.0040 0.0001 0.7250 0.0073 0.0055 0.0004 -0.4083 -0.0091 -0.0024 -0.0004 -0.0117 -0.0006 0.0046 0.0028 -0.0226 0.0008 -0.0157 -0.0016 -0.0046 0.0002 ( 39.89%) 0.6316* H 5 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0002 0.0002 0.0062 -0.0129 0.0066 12. (1.98827) BD ( 1) C 4 - H 6 ( 60.72%) 0.7792* C 4 s( 23.97%)p 3.17( 75.93%)d 0.00( 0.10%) 0.0000 0.4896 -0.0063 -0.0016 -0.0001 -0.5531 0.0098 -0.0023 -0.0010 -0.6437 -0.0113 -0.0000 -0.0004 -0.1969 -0.0054 -0.0010 -0.0011 0.0236 0.0018 0.0075 0.0010 0.0107 -0.0012 -0.0067 0.0009 -0.0141 0.0009 ( 39.28%) 0.6268* H 6 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0016 0.0001 0.0107 0.0118 0.0031 13. (1.98875) BD ( 1) C 4 - H 7 ( 59.76%) 0.7731* C 4 s( 23.29%)p 3.29( 76.61%)d 0.00( 0.10%) -0.0000 0.4825 -0.0079 -0.0016 -0.0000 -0.0496 0.0170 -0.0006 0.0002 0.1459 -0.0049 0.0008 0.0008 0.8614 0.0037 0.0027 0.0007 -0.0020 0.0015 0.0015 -0.0026 0.0084 0.0002 0.0009 -0.0022 0.0298 0.0010 ( 40.24%) 0.6343* H 7 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0001 0.0027 -0.0033 -0.0155 14. (1.97761) BD ( 1) C 8 - C 9 ( 50.33%) 0.7094* C 8 s( 35.82%)p 1.79( 64.08%)d 0.00( 0.10%) -0.0000 0.5982 0.0173 0.0009 0.0003 0.7882 -0.0214 -0.0094 -0.0003 -0.1032 0.0041 0.0010 0.0002 -0.0819 -0.0389 0.0064 -0.0011 -0.0069 -0.0007 -0.0099 -0.0016 0.0001 0.0010 0.0276 0.0027 0.0008 -0.0114 ( 49.67%) 0.7048* C 9 s( 35.69%)p 1.80( 64.19%)d 0.00( 0.11%) 0.0001 0.5973 -0.0105 -0.0005 0.0004 -0.7820 0.0119 -0.0127 -0.0017 0.1019 0.0001 0.0018 0.0003 0.1337 -0.0433 -0.0031 -0.0016 -0.0085 -0.0002 0.0005 -0.0043 -0.0010 0.0012 0.0303 0.0013 -0.0029 -0.0106 15. (1.97836) BD ( 1) C 8 - H 17 ( 60.33%) 0.7767* C 8 s( 28.08%)p 2.56( 71.88%)d 0.00( 0.04%) -0.0004 0.5296 -0.0170 -0.0015 -0.0014 -0.3181 -0.0121 0.0011 0.0019 0.0151 0.0027 0.0002 0.0001 0.7856 0.0078 0.0013 -0.0022 -0.0011 0.0010 -0.0102 -0.0080 0.0009 0.0002 0.0044 -0.0017 0.0116 0.0097 ( 39.67%) 0.6298* H 17 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0015 0.0008 0.0078 0.0001 -0.0195 16. (1.97878) BD ( 1) C 9 - C 10 ( 50.09%) 0.7077* C 9 s( 35.83%)p 1.79( 64.06%)d 0.00( 0.11%) 0.0001 0.5984 -0.0130 -0.0003 -0.0002 0.3304 -0.0449 -0.0001 -0.0014 -0.0170 0.0060 0.0005 0.0003 -0.7273 0.0026 -0.0129 -0.0015 -0.0035 0.0021 -0.0081 -0.0088 -0.0011 0.0013 0.0137 -0.0065 0.0267 0.0032 ( 49.91%) 0.7065* C 10 s( 35.73%)p 1.80( 64.16%)d 0.00( 0.11%) 0.0001 0.5976 -0.0118 -0.0007 0.0003 -0.2759 -0.0299 -0.0091 -0.0018 0.0137 0.0053 0.0009 0.0002 0.7504 -0.0334 0.0089 0.0004 -0.0043 0.0026 -0.0155 -0.0060 0.0003 0.0008 0.0173 -0.0084 0.0209 0.0048 17. (1.66372) BD ( 2) C 9 - C 10 ( 50.07%) 0.7076* C 9 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0012 0.0012 0.0005 0.0002 0.1344 0.0023 -0.0021 0.0001 0.9898 0.0171 -0.0159 0.0015 0.0369 0.0008 -0.0006 0.0002 -0.0043 0.0016 -0.0021 -0.0009 -0.0145 -0.0066 -0.0021 0.0004 -0.0010 -0.0004 ( 49.93%) 0.7066* C 10 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0014 0.0011 0.0001 0.0001 0.1358 0.0024 -0.0023 0.0002 0.9897 0.0184 -0.0158 0.0020 0.0330 0.0008 -0.0009 -0.0002 -0.0134 -0.0029 0.0006 0.0007 0.0078 0.0055 -0.0037 -0.0004 0.0004 0.0004 18. (1.97913) BD ( 1) C 9 - H 16 ( 60.42%) 0.7773* C 9 s( 28.35%)p 2.53( 71.60%)d 0.00( 0.04%) -0.0004 0.5321 0.0194 0.0004 -0.0002 0.5081 0.0093 -0.0013 -0.0010 -0.0933 -0.0015 0.0001 0.0002 0.6700 0.0134 -0.0011 -0.0015 -0.0013 -0.0011 0.0157 0.0098 -0.0026 -0.0018 0.0030 0.0025 0.0072 0.0045 ( 39.58%) 0.6291* H 16 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0006 0.0010 -0.0122 0.0023 -0.0164 19. (1.97888) BD ( 1) C 10 - C 11 ( 49.93%) 0.7066* C 10 s( 35.62%)p 1.80( 64.27%)d 0.00( 0.11%) 0.0000 0.5967 -0.0111 -0.0001 0.0004 -0.4632 -0.0199 -0.0112 -0.0018 0.0860 0.0015 0.0017 0.0002 -0.6469 0.0402 -0.0061 0.0003 -0.0065 0.0014 0.0176 0.0095 -0.0038 -0.0012 0.0213 -0.0061 0.0124 0.0011 ( 50.07%) 0.7076* C 11 s( 35.71%)p 1.80( 64.17%)d 0.00( 0.11%) 0.0001 0.5975 -0.0126 -0.0000 -0.0002 0.5089 -0.0437 -0.0030 -0.0012 -0.0848 0.0057 0.0007 0.0002 0.6111 0.0101 -0.0122 0.0018 -0.0051 0.0007 0.0148 0.0107 -0.0035 -0.0013 0.0165 -0.0037 0.0211 -0.0014 20. (1.97949) BD ( 1) C 10 - H 15 ( 60.39%) 0.7771* C 10 s( 28.52%)p 2.50( 71.43%)d 0.00( 0.04%) -0.0004 0.5337 0.0189 0.0007 -0.0007 0.8297 0.0156 -0.0016 -0.0019 -0.1092 -0.0019 0.0002 0.0003 -0.1172 -0.0020 0.0002 0.0003 -0.0035 -0.0022 -0.0047 -0.0026 0.0008 0.0004 0.0134 0.0084 -0.0105 -0.0062 ( 39.61%) 0.6293* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0003 0.0010 -0.0204 0.0027 0.0028 21. (1.97814) BD ( 1) C 11 - C 12 ( 49.69%) 0.7049* C 11 s( 35.89%)p 1.78( 63.99%)d 0.00( 0.11%) 0.0001 0.5990 -0.0112 -0.0010 0.0003 -0.7874 0.0220 0.0113 -0.0016 0.1029 -0.0040 -0.0014 0.0000 0.0844 0.0390 -0.0063 0.0022 -0.0077 -0.0005 -0.0102 -0.0012 0.0003 0.0008 0.0289 0.0019 -0.0001 -0.0115 ( 50.31%) 0.7093* C 12 s( 35.87%)p 1.78( 64.02%)d 0.00( 0.10%) 0.0000 0.5987 0.0183 -0.0000 0.0003 0.7812 -0.0107 -0.0092 0.0001 -0.1020 -0.0002 0.0011 0.0002 -0.1321 0.0425 -0.0029 0.0010 -0.0079 -0.0005 0.0015 -0.0043 -0.0008 0.0009 0.0288 0.0026 -0.0021 -0.0107 22. (1.66803) BD ( 2) C 11 - C 12 ( 50.27%) 0.7090* C 11 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0003 0.0013 0.0004 0.0001 0.1324 0.0019 0.0010 0.0003 0.9904 0.0158 0.0162 0.0021 0.0270 0.0004 0.0004 0.0004 -0.0104 -0.0062 0.0014 0.0001 0.0111 0.0021 -0.0042 -0.0006 0.0001 0.0005 ( 49.73%) 0.7052* C 12 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0038 -0.0032 0.0005 0.0001 0.1307 0.0006 0.0044 0.0006 0.9908 0.0101 0.0167 0.0028 0.0236 -0.0015 0.0003 -0.0002 0.0118 0.0075 0.0014 0.0004 0.0088 -0.0006 0.0034 0.0019 -0.0023 0.0015 23. (1.97930) BD ( 1) C 11 - H 14 ( 60.40%) 0.7772* C 11 s( 28.26%)p 2.54( 71.69%)d 0.00( 0.04%) 0.0004 -0.5313 -0.0197 -0.0008 0.0001 -0.3164 -0.0061 -0.0009 0.0005 0.0211 0.0000 -0.0001 -0.0001 0.7849 0.0153 0.0017 -0.0018 -0.0005 -0.0002 0.0106 0.0075 -0.0006 -0.0006 0.0005 -0.0003 -0.0140 -0.0087 ( 39.60%) 0.6292* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 -0.0010 0.0073 -0.0005 -0.0193 24. (1.97771) BD ( 1) C 12 - H 13 ( 60.57%) 0.7783* C 12 s( 28.28%)p 2.53( 71.68%)d 0.00( 0.04%) 0.0004 -0.5315 0.0171 0.0009 0.0014 0.5099 0.0128 -0.0003 -0.0021 -0.0811 -0.0037 0.0006 0.0003 0.6709 0.0046 0.0017 -0.0011 0.0027 0.0000 -0.0124 -0.0115 0.0023 0.0013 -0.0076 -0.0006 -0.0059 -0.0051 ( 39.43%) 0.6279* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0016 -0.0007 -0.0126 0.0012 -0.0166 25. (1.99893) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99893) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 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 27. (1.99920) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0003 -0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99936) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -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. (1.99904) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0004 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 30. (1.99915) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0001 -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 31. (1.99915) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0004 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 32. (1.99916) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 33. (1.99903) CR ( 1) C 12 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 0.0001 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 34. (2.00000) CR ( 1)Br 20 s(100.00%) 1.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -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 ( 2)Br 20 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 36. (1.99986) CR ( 3)Br 20 s(100.00%)p 0.00( 0.00%) -0.0000 -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0000 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 37. (2.00000) CR ( 4)Br 20 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 38. (1.99997) CR ( 5)Br 20 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 39. (2.00000) CR ( 6)Br 20 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 40. (1.99994) CR ( 7)Br 20 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 -0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -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 41. (2.00000) CR ( 8)Br 20 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 42. (1.99998) CR ( 9)Br 20 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 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 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 43. (1.99986) CR (10)Br 20 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 -0.0001 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 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 44. (1.99995) CR (11)Br 20 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 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 45. (1.99993) CR (12)Br 20 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 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 46. (1.99992) CR (13)Br 20 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 0.0002 -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 1.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 47. (1.99993) CR (14)Br 20 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 48. (1.99675) LP ( 1)Br 20 s( 88.32%)p 0.13( 11.68%)d 0.00( 0.00%) -0.0000 -0.0000 -0.0001 0.9398 0.0060 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0723 0.0061 0.0006 0.0005 0.0000 -0.0000 0.0000 -0.0001 -0.3006 0.0086 0.0010 0.0008 0.0001 -0.0000 0.0000 -0.0000 -0.1450 0.0012 0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0011 0.0009 -0.0002 -0.0000 -0.0002 0.0004 -0.0001 -0.0000 -0.0015 0.0001 -0.0001 0.0000 0.0010 -0.0007 0.0001 0.0000 0.0013 -0.0002 0.0001 49. (1.98141) LP ( 2)Br 20 s( 0.37%)p99.99( 99.62%)d 0.02( 0.01%) 0.0000 0.0000 -0.0001 0.0608 -0.0002 -0.0001 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.1045 -0.0003 -0.0001 0.0004 0.0001 0.0000 0.0000 -0.0001 -0.2483 -0.0027 -0.0016 0.0004 0.0001 0.0000 0.0000 -0.0001 0.9610 0.0131 0.0019 0.0007 0.0000 0.0000 -0.0000 -0.0024 -0.0002 0.0001 -0.0001 0.0026 -0.0009 -0.0002 -0.0001 0.0062 0.0001 -0.0003 0.0000 0.0020 0.0005 -0.0001 -0.0000 0.0018 -0.0010 -0.0001 50. (1.97598) LP ( 3)Br 20 s( 0.82%)p99.99( 99.18%)d 0.01( 0.01%) -0.0000 -0.0000 -0.0000 0.0904 0.0017 0.0013 -0.0003 -0.0000 0.0000 -0.0000 -0.0000 -0.8717 -0.0089 0.0003 0.0007 0.0002 -0.0000 0.0000 -0.0001 0.4808 0.0053 -0.0005 -0.0003 -0.0000 0.0000 0.0000 -0.0000 0.0237 0.0005 -0.0002 0.0001 0.0000 0.0000 0.0000 -0.0052 -0.0005 0.0003 0.0000 -0.0017 0.0001 0.0001 -0.0000 0.0013 0.0001 -0.0000 0.0001 -0.0045 0.0020 0.0004 0.0000 -0.0015 -0.0009 0.0001 51. (0.00755) RY*( 1) C 1 s( 3.50%)p25.61( 89.64%)d 1.96( 6.86%) 0.0000 -0.0008 0.1839 -0.0341 -0.0031 0.0167 -0.9352 -0.0077 -0.0077 0.0004 0.1062 -0.0151 -0.0065 -0.0015 -0.0904 0.0405 -0.0057 -0.0378 -0.0155 0.0398 -0.1148 -0.0078 0.0284 0.0806 0.0636 0.1231 -0.1601 52. (0.00470) RY*( 2) C 1 s( 0.28%)p99.99( 94.27%)d19.46( 5.45%) 0.0000 0.0052 0.0525 0.0042 0.0025 -0.0017 -0.1309 0.0116 0.0037 0.0060 -0.6334 -0.0135 -0.0172 0.0078 0.7179 -0.0847 -0.0319 0.0136 -0.1199 -0.0867 0.1408 -0.0431 0.0129 0.0608 -0.0001 0.0288 -0.0780 53. (0.00360) RY*( 3) C 1 s( 2.10%)p41.12( 86.21%)d 5.58( 11.70%) -0.0000 0.0029 0.0595 0.1320 -0.0022 -0.0019 -0.0592 -0.1558 -0.0157 0.0064 -0.6914 -0.0675 -0.0646 -0.0063 -0.5804 0.0989 0.0231 0.0116 -0.0994 0.0079 -0.1079 0.0023 0.0234 -0.0262 -0.0810 -0.2595 0.1417 54. (0.00138) RY*( 4) C 1 s( 12.68%)p 2.64( 33.45%)d 4.25( 53.87%) 0.0000 0.0066 0.3183 0.1593 -0.0035 -0.0016 0.0168 -0.1545 0.0240 -0.0041 0.1285 0.1898 0.0252 0.0094 0.2894 0.3039 -0.2834 -0.1110 0.0546 0.4034 -0.3258 0.0226 0.0657 -0.0280 -0.0620 -0.4470 0.2127 55. (0.00091) RY*( 5) C 1 s( 22.45%)p 0.58( 13.09%)d 2.87( 64.46%) -0.0000 -0.0109 0.4440 -0.1646 -0.0133 0.0001 0.0308 -0.2377 0.1256 0.0032 0.1323 0.0295 -0.0007 -0.0014 -0.0258 -0.1621 0.1113 -0.0937 0.0575 -0.4273 0.2620 0.0663 0.0136 0.5037 -0.1466 -0.2976 0.1137 56. (0.00064) RY*( 6) C 1 s( 16.54%)p 2.01( 33.17%)d 3.04( 50.29%) 0.0000 0.0150 0.2611 0.3103 0.0265 -0.0002 -0.0399 -0.0882 0.0240 -0.0077 0.0293 0.4383 0.0513 -0.0038 -0.0233 -0.3100 0.1714 0.0151 -0.0154 -0.1402 0.1964 0.2341 0.1497 -0.5760 0.1601 -0.0705 -0.0685 57. (0.00051) RY*( 7) C 1 s( 11.51%)p 0.91( 10.52%)d 6.77( 77.96%) -0.0000 -0.0012 0.2909 -0.1734 -0.0217 -0.0048 0.1154 0.1207 0.1936 -0.0119 -0.0913 0.0441 0.0575 -0.0022 -0.0630 0.1481 0.0147 0.6273 0.1412 0.1987 0.0255 0.1218 0.4770 0.1491 0.1259 0.1933 -0.0909 58. (0.00046) RY*( 8) C 1 s( 27.10%)p 0.30( 8.05%)d 2.39( 64.85%) -0.0000 -0.0028 0.5197 -0.0238 0.0195 -0.0018 0.1722 0.0063 0.1699 0.0065 -0.0675 0.0381 -0.0126 -0.0036 -0.0765 -0.0866 0.0490 0.0438 -0.0300 0.1718 -0.1159 -0.3451 -0.6072 -0.0491 0.0859 0.2339 -0.2246 59. (0.00028) RY*( 9) C 1 s( 4.70%)p 3.20( 15.04%)d17.07( 80.26%) -0.0000 -0.0130 0.2145 0.0290 0.0025 -0.0030 0.1952 -0.2666 -0.1651 0.0090 -0.0697 -0.0608 -0.0291 0.0014 -0.0551 0.0130 -0.0356 -0.5876 -0.0530 0.1152 -0.0729 0.0528 0.4099 0.1054 0.0781 0.4790 -0.1361 60. (0.00016) RY*(10) C 1 s( 13.55%)p 3.83( 51.97%)d 2.54( 34.47%) 0.0000 0.0015 0.0729 0.3605 -0.0166 -0.0051 0.0011 -0.4071 -0.1359 0.0033 0.0908 -0.3446 -0.1690 0.0106 0.0602 -0.1062 -0.4061 0.3674 0.0968 -0.2820 -0.1412 0.0992 -0.0911 -0.0640 -0.0223 0.2425 0.1391 61. (0.00012) RY*(11) C 1 s( 38.19%)p 0.94( 35.79%)d 0.68( 26.02%) -0.0000 -0.0112 -0.1495 0.5899 -0.1072 -0.0062 -0.0381 -0.0704 0.3221 -0.0028 0.0457 0.2078 0.0994 0.0034 0.0481 0.2453 0.3606 0.0329 -0.1043 -0.0119 0.0351 -0.1735 -0.0077 0.2859 -0.0436 0.2626 0.2532 62. (0.00009) RY*(12) C 1 s( 11.55%)p 4.67( 53.95%)d 2.99( 34.49%) 63. (0.00007) RY*(13) C 1 s( 2.59%)p 6.12( 15.83%)d31.56( 81.58%) 64. (0.00005) RY*(14) C 1 s( 20.55%)p 3.01( 61.92%)d 0.85( 17.53%) 65. (0.00004) RY*(15) C 1 s( 10.40%)p 3.33( 34.66%)d 5.28( 54.93%) 66. (0.00003) RY*(16) C 1 s( 2.77%)p 9.44( 26.17%)d25.64( 71.06%) 67. (0.00003) RY*(17) C 1 s( 2.50%)p32.23( 80.59%)d 6.76( 16.91%) 68. (0.00001) RY*(18) C 1 s( 0.40%)p78.16( 31.60%)d99.99( 67.99%) 69. (0.00000) RY*(19) C 1 s( 91.41%)p 0.05( 4.14%)d 0.05( 4.46%) 70. (0.00000) RY*(20) C 1 s( 3.64%)p 0.87( 3.15%)d25.64( 93.21%) 71. (0.00001) RY*(21) C 1 s( 0.12%)p99.99( 98.85%)d 8.68( 1.03%) 72. (0.00000) RY*(22) C 1 s( 1.57%)p11.52( 18.06%)d51.27( 80.37%) 73. (0.00721) RY*( 1) C 2 s( 0.13%)p99.99( 95.07%)d36.11( 4.80%) 0.0000 -0.0131 0.0271 -0.0198 -0.0057 0.0071 -0.1537 0.0667 0.0082 0.0252 0.0761 0.0981 -0.0055 0.0118 -0.9511 -0.0258 -0.0313 0.0723 -0.0131 0.1126 0.0491 0.1423 -0.0217 0.0362 -0.0196 -0.0091 -0.0706 74. (0.00487) RY*( 2) C 2 s( 2.31%)p37.64( 86.98%)d 4.63( 10.71%) 0.0000 -0.0047 0.1452 -0.0446 -0.0031 0.0076 0.8918 0.0103 0.0122 -0.0156 -0.1872 -0.0630 0.0186 0.0018 -0.1793 0.0457 -0.0193 -0.2151 -0.0641 -0.0446 0.0331 0.0523 0.0279 -0.2147 0.0530 -0.0174 -0.0304 75. (0.00319) RY*( 3) C 2 s( 4.21%)p16.35( 68.81%)d 6.41( 26.98%) -0.0000 0.0130 -0.1226 0.1638 0.0077 -0.0090 0.2064 -0.1261 -0.0030 0.0014 0.7787 0.0748 -0.0367 -0.0308 0.0731 -0.0268 0.0956 -0.1315 0.0318 0.1852 -0.0735 0.3500 -0.1191 0.0686 0.0282 0.2438 0.1009 76. (0.00201) RY*( 4) C 2 s( 28.26%)p 1.23( 34.68%)d 1.31( 37.06%) 0.0000 0.0015 0.5124 -0.1415 -0.0053 -0.0383 -0.0409 -0.1642 0.0629 -0.0401 0.3532 -0.4209 -0.0041 0.0045 -0.0685 -0.0476 -0.0476 -0.1601 -0.2005 -0.1711 0.1470 -0.3791 0.1069 0.2988 0.0825 -0.0278 -0.0434 77. (0.00107) RY*( 5) C 2 s( 3.77%)p 6.68( 25.21%)d18.82( 71.02%) -0.0000 0.0027 -0.0847 0.1740 0.0168 0.0014 -0.2861 -0.1710 -0.0233 -0.0225 -0.1729 -0.2898 0.0703 -0.0122 -0.0750 -0.1011 0.0718 -0.5870 -0.0291 -0.1444 0.1542 0.0945 -0.1472 -0.4008 -0.0199 0.3537 0.0580 78. (0.00057) RY*( 6) C 2 s( 7.34%)p 2.56( 18.79%)d10.06( 73.87%) 0.0000 -0.0045 0.0744 0.2600 -0.0160 -0.0188 0.0308 -0.0950 -0.0556 -0.0130 -0.3736 -0.1581 0.0778 -0.0113 0.0145 0.0565 -0.0121 -0.2300 -0.0177 0.2986 -0.1636 0.2827 0.0407 0.6850 -0.1113 0.0796 0.0060 79. (0.00042) RY*( 7) C 2 s( 32.94%)p 0.61( 19.97%)d 1.43( 47.09%) 0.0000 -0.0046 0.4352 0.3707 -0.0503 -0.0146 -0.0720 -0.1443 0.0370 -0.0078 0.0422 0.3874 -0.1165 0.0059 0.0237 0.0754 -0.0182 -0.2160 0.1096 -0.1961 -0.0297 0.0670 -0.2117 -0.0888 -0.3121 -0.4620 0.0695 80. (0.00032) RY*( 8) C 2 s( 2.78%)p14.24( 39.59%)d20.73( 57.63%) -0.0000 0.0017 -0.0659 0.1526 -0.0126 -0.0128 0.1196 -0.3833 0.0171 0.0051 -0.1297 0.2078 0.0080 -0.0113 -0.0485 -0.3641 0.1975 0.2816 0.1083 -0.5159 0.2342 0.0568 -0.0787 0.2688 0.1925 0.2101 -0.0378 81. (0.00025) RY*( 9) C 2 s( 37.85%)p 0.67( 25.51%)d 0.97( 36.64%) -0.0000 0.0007 0.4707 -0.3944 0.0380 0.0008 -0.1397 -0.1986 0.3731 0.0030 -0.1182 0.1504 0.0258 0.0010 0.1140 -0.0483 -0.0660 0.0831 -0.0402 0.1072 -0.1697 0.4547 0.0606 -0.1670 0.1864 0.1952 -0.0800 82. (0.00018) RY*(10) C 2 s( 0.48%)p99.99( 53.82%)d94.30( 45.69%) -0.0000 0.0095 0.0667 -0.0122 0.0125 -0.0077 0.0080 0.4432 -0.1141 0.0016 0.0697 -0.1321 -0.0312 0.0086 0.0565 -0.5482 0.0396 0.0035 -0.1756 -0.2757 -0.2430 0.2509 0.1214 -0.0049 -0.3730 0.0005 -0.2723 83. (0.00014) RY*(11) C 2 s( 22.29%)p 1.04( 23.21%)d 2.44( 54.50%) -0.0000 0.0029 0.2789 0.3805 0.0186 0.0145 0.0680 0.1189 0.2163 -0.0142 -0.0854 -0.1357 -0.1204 -0.0017 0.0010 -0.3526 0.0399 0.3339 0.0540 0.4099 0.0371 -0.2617 -0.1792 -0.1607 -0.0922 0.2419 0.2602 84. (0.00011) RY*(12) C 2 s( 12.60%)p 2.63( 33.11%)d 4.31( 54.29%) -0.0000 -0.0012 -0.2491 0.2493 0.0427 0.0084 0.0006 -0.5138 0.1346 0.0142 -0.0004 -0.1919 -0.0609 0.0054 -0.0455 -0.0740 -0.0244 0.1788 -0.4856 0.0839 -0.3090 0.0004 0.1467 -0.1924 0.0040 -0.2987 -0.1574 85. (0.00008) RY*(13) C 2 s( 16.52%)p 2.92( 48.27%)d 2.13( 35.21%) 86. (0.00005) RY*(14) C 2 s( 7.38%)p 7.68( 56.72%)d 4.86( 35.90%) 87. (0.00003) RY*(15) C 2 s( 4.57%)p 6.37( 29.10%)d14.52( 66.33%) 88. (0.00001) RY*(16) C 2 s( 1.26%)p 3.96( 5.00%)d74.33( 93.74%) 89. (0.00001) RY*(17) C 2 s( 5.95%)p12.64( 75.14%)d 3.18( 18.92%) 90. (0.00002) RY*(18) C 2 s( 11.84%)p 5.46( 64.66%)d 1.99( 23.50%) 91. (0.00001) RY*(19) C 2 s( 1.11%)p69.65( 77.23%)d19.53( 21.66%) 92. (0.00000) RY*(20) C 2 s( 91.75%)p 0.07( 6.53%)d 0.02( 1.72%) 93. (0.00000) RY*(21) C 2 s( 2.43%)p 2.82( 6.85%)d37.32( 90.72%) 94. (0.00000) RY*(22) C 2 s( 2.09%)p 3.11( 6.49%)d43.83( 91.42%) 95. (0.00402) RY*( 1) C 3 s( 3.68%)p24.50( 90.09%)d 1.70( 6.23%) 0.0000 -0.0048 0.1504 -0.1185 -0.0099 -0.0051 0.4700 0.0407 0.0178 -0.0110 0.6025 0.0761 0.0390 -0.0229 0.5349 -0.1398 0.0378 0.1377 0.0080 -0.0613 0.0767 -0.0226 0.0224 0.0218 -0.0771 -0.1167 -0.1124 96. (0.00284) RY*( 2) C 3 s( 8.35%)p 9.80( 81.87%)d 1.17( 9.78%) 0.0000 0.0035 0.2646 0.1161 -0.0027 0.0080 -0.7815 0.0519 0.0825 0.0054 0.1088 0.0469 -0.0060 -0.0179 0.4183 -0.0901 0.0284 -0.0368 -0.1557 -0.0243 0.0623 -0.1011 0.1689 0.0207 0.0291 -0.1280 -0.1063 97. (0.00106) RY*( 3) C 3 s( 31.94%)p 1.33( 42.35%)d 0.80( 25.71%) 0.0000 -0.0137 0.5635 -0.0415 -0.0001 0.0273 0.2757 0.0597 -0.1861 0.0146 -0.4651 0.2372 0.0056 -0.0147 -0.0309 -0.1803 0.0453 -0.1424 -0.2912 -0.1039 0.2034 -0.2057 0.1463 0.0007 -0.1755 -0.0404 -0.0609 98. (0.00065) RY*( 4) C 3 s( 14.43%)p 4.48( 64.64%)d 1.45( 20.93%) 0.0000 0.0069 0.3733 0.0699 -0.0050 0.0063 -0.0983 0.2386 0.0989 0.0157 0.4796 0.1342 -0.1120 -0.0070 -0.5540 0.0321 -0.0344 -0.0911 0.0326 -0.1440 -0.2155 0.0934 0.0431 0.2052 -0.2754 0.0403 0.0506 99. (0.00056) RY*( 5) C 3 s( 17.12%)p 4.00( 68.54%)d 0.84( 14.34%) 0.0000 -0.0000 -0.0149 0.4128 -0.0246 -0.0193 0.0607 -0.5719 0.2906 0.0154 0.1446 0.4714 0.0003 -0.0032 -0.1231 0.0144 -0.1057 -0.0580 -0.0937 0.0813 0.0565 -0.1341 -0.0362 -0.3135 0.0431 -0.0170 -0.0413 100. (0.00040) RY*( 6) C 3 s( 35.06%)p 1.02( 35.90%)d 0.83( 29.04%) -0.0000 -0.0044 0.1191 0.5800 -0.0044 0.0080 0.0839 0.4020 0.0536 -0.0155 -0.1483 0.1050 0.3270 -0.0053 0.1394 0.0973 -0.1352 0.0232 0.2719 -0.0312 0.1157 0.1783 -0.2894 0.0555 0.0624 -0.2141 0.1824 101. (0.00027) RY*( 7) C 3 s( 4.43%)p 5.31( 23.51%)d16.27( 72.06%) 0.0000 -0.0032 -0.1207 0.1681 0.0383 0.0091 0.1226 0.0516 0.1800 0.0140 0.0334 -0.1138 -0.3450 -0.0103 -0.0094 -0.2166 0.0674 -0.4698 0.1656 0.2647 0.1515 -0.3427 0.0759 0.4372 0.1974 -0.1567 0.0398 102. (0.00017) RY*( 8) C 3 s( 19.31%)p 2.24( 43.34%)d 1.93( 37.34%) 0.0000 0.0051 0.4389 0.0154 0.0157 0.0049 -0.0182 -0.2350 -0.2534 0.0216 0.1539 -0.3237 0.0543 -0.0035 0.0289 0.4221 0.0527 -0.2500 0.1971 0.1664 0.1919 -0.0910 -0.2701 -0.0854 0.1437 0.2996 -0.0929 103. (0.00015) RY*( 9) C 3 s( 1.16%)p29.02( 33.58%)d56.39( 65.26%) 0.0000 0.0049 0.0842 -0.0541 0.0392 -0.0141 -0.0538 0.1080 -0.1286 0.0016 0.1650 -0.1322 0.0112 -0.0163 -0.3643 -0.1591 0.3185 0.3176 -0.0236 0.1679 0.2857 -0.1431 -0.0568 -0.3331 0.2793 -0.4722 0.0756 104. (0.00011) RY*(10) C 3 s( 7.82%)p 4.46( 34.94%)d 7.32( 57.24%) 0.0000 0.0028 -0.1060 0.2589 -0.0003 0.0045 0.0975 0.0825 -0.0622 0.0140 0.1345 -0.4136 0.2555 -0.0013 -0.0579 0.0270 -0.2654 -0.1062 -0.1489 -0.3473 -0.0523 -0.3811 0.4309 -0.2262 0.0676 0.0704 0.1549 105. (0.00006) RY*(11) C 3 s( 0.53%)p69.22( 36.65%)d99.99( 62.82%) 106. (0.00004) RY*(12) C 3 s( 21.32%)p 2.25( 48.07%)d 1.44( 30.61%) 107. (0.00004) RY*(13) C 3 s( 12.01%)p 4.01( 48.17%)d 3.32( 39.82%) 108. (0.00000) RY*(14) C 3 s( 98.97%)p 0.01( 0.93%)d 0.00( 0.10%) 109. (0.00001) RY*(15) C 3 s( 4.74%)p 7.56( 35.84%)d12.54( 59.42%) 110. (0.00000) RY*(16) C 3 s( 0.46%)p25.53( 11.80%)d99.99( 87.73%) 111. (0.00001) RY*(17) C 3 s( 6.37%)p13.17( 83.93%)d 1.52( 9.69%) 112. (0.00000) RY*(18) C 3 s( 0.19%)p45.09( 8.43%)d99.99( 91.38%) 113. (0.00000) RY*(19) C 3 s( 4.36%)p16.57( 72.27%)d 5.36( 23.36%) 114. (0.00001) RY*(20) C 3 s( 4.55%)p 2.68( 12.20%)d18.28( 83.24%) 115. (0.00001) RY*(21) C 3 s( 1.76%)p 8.02( 14.13%)d47.74( 84.11%) 116. (0.00000) RY*(22) C 3 s( 1.32%)p 7.06( 9.31%)d67.73( 89.37%) 117. (0.00286) RY*( 1) C 4 s( 4.79%)p19.17( 91.85%)d 0.70( 3.36%) -0.0000 0.0084 0.1980 0.0929 -0.0024 -0.0045 -0.3073 -0.0933 -0.0033 -0.0121 0.7340 0.0214 0.0043 0.0133 -0.5216 0.0597 0.0107 -0.1037 -0.0695 0.0281 0.0862 -0.0296 -0.0187 0.0205 -0.0621 -0.0524 -0.0397 118. (0.00098) RY*( 2) C 4 s( 0.25%)p99.99( 82.42%)d69.64( 17.33%) -0.0000 0.0013 -0.0311 0.0388 0.0033 -0.0061 0.2942 -0.0838 0.0265 -0.0131 0.5528 -0.1990 0.0545 -0.0117 0.6000 -0.1377 0.0496 -0.1999 -0.1108 -0.0781 -0.1774 -0.0031 0.1070 -0.0137 -0.1543 0.1937 0.1024 119. (0.00057) RY*( 3) C 4 s( 56.30%)p 0.69( 38.75%)d 0.09( 4.95%) 0.0000 -0.0005 0.5416 -0.5193 0.0060 -0.0170 -0.3223 -0.2737 0.3211 0.0052 -0.0531 0.0955 -0.0401 0.0051 0.2640 -0.0645 -0.1336 0.0363 -0.0882 0.0222 0.0364 0.0342 -0.0303 -0.1464 0.0647 0.0758 -0.0718 120. (0.00027) RY*( 4) C 4 s( 21.69%)p 2.99( 64.74%)d 0.63( 13.57%) 0.0000 0.0089 0.0911 0.4557 0.0279 -0.0207 -0.6329 0.2291 0.1270 0.0069 -0.0812 -0.1939 -0.0420 0.0054 0.3186 0.1707 -0.0336 -0.0249 0.1282 0.1302 -0.2102 -0.0773 0.0850 0.1948 -0.0497 -0.0393 0.0490 121. (0.00020) RY*( 5) C 4 s( 3.03%)p22.44( 68.04%)d 9.54( 28.93%) 0.0000 -0.0007 0.0031 0.1697 -0.0388 -0.0174 -0.2743 -0.1334 -0.3472 0.0107 0.0227 0.4388 -0.0195 0.0011 0.1746 -0.4465 0.2076 0.1228 0.0451 -0.3973 0.0912 0.2440 -0.0961 0.1862 0.0384 0.0329 -0.0043 122. (0.00008) RY*( 6) C 4 s( 8.52%)p 1.21( 10.28%)d 9.53( 81.20%) 123. (0.00009) RY*( 7) C 4 s( 14.87%)p 2.96( 44.03%)d 2.76( 41.10%) 124. (0.00003) RY*( 8) C 4 s( 2.69%)p13.61( 36.64%)d22.53( 60.66%) 125. (0.00000) RY*( 9) C 4 s( 0.27%)p99.99( 97.84%)d 6.93( 1.89%) 126. (0.00001) RY*(10) C 4 s( 3.99%)p19.91( 79.51%)d 4.13( 16.50%) 127. (0.00000) RY*(11) C 4 s( 14.86%)p 5.01( 74.39%)d 0.72( 10.75%) 128. (0.00000) RY*(12) C 4 s( 2.16%)p44.10( 95.27%)d 1.19( 2.57%) 129. (0.00000) RY*(13) C 4 s( 3.18%)p 8.31( 26.38%)d22.19( 70.44%) 130. (0.00001) RY*(14) C 4 s( 17.20%)p 1.19( 20.48%)d 3.62( 62.32%) 131. (0.00000) RY*(15) C 4 s( 2.08%)p 7.47( 15.56%)d39.51( 82.35%) 132. (0.00000) RY*(16) C 4 s( 99.61%)p 0.00( 0.35%)d 0.00( 0.04%) 133. (0.00000) RY*(17) C 4 s( 1.52%)p 6.93( 10.52%)d57.93( 87.96%) 134. (0.00000) RY*(18) C 4 s( 0.33%)p10.08( 3.37%)d99.99( 96.30%) 135. (0.00001) RY*(19) C 4 s( 30.77%)p 0.64( 19.80%)d 1.61( 49.44%) 136. (0.00000) RY*(20) C 4 s( 10.06%)p 0.76( 7.63%)d 8.18( 82.31%) 137. (0.00000) RY*(21) C 4 s( 1.07%)p 7.31( 7.80%)d85.36( 91.13%) 138. (0.00001) RY*(22) C 4 s( 0.74%)p 6.42( 4.75%)d99.99( 94.51%) 139. (0.00061) RY*( 1) H 5 s( 93.00%)p 0.08( 7.00%) -0.0035 0.9643 0.0090 0.2263 -0.1361 0.0179 140. (0.00013) RY*( 2) H 5 s( 51.37%)p 0.95( 48.63%) 0.0013 -0.0965 0.7102 0.4708 0.0788 -0.5084 141. (0.00011) RY*( 3) H 5 s( 1.26%)p78.38( 98.74%) 0.0007 -0.0317 0.1077 0.4405 0.6009 0.6575 142. (0.00006) RY*( 4) H 5 s( 49.30%)p 1.03( 50.70%) 143. (0.00002) RY*( 5) H 5 s( 5.10%)p18.60( 94.90%) 144. (0.00093) RY*( 1) H 6 s( 98.17%)p 0.02( 1.83%) -0.0033 0.9908 0.0008 0.1307 0.0304 -0.0183 145. (0.00014) RY*( 2) H 6 s( 57.65%)p 0.73( 42.35%) 0.0015 -0.0161 0.7591 0.0219 0.0190 -0.6501 146. (0.00013) RY*( 3) H 6 s( 0.79%)p99.99( 99.21%) -0.0015 0.0638 -0.0616 -0.6652 0.7376 -0.0743 147. (0.00008) RY*( 4) H 6 s( 40.74%)p 1.45( 59.26%) 148. (0.00004) RY*( 5) H 6 s( 2.68%)p36.31( 97.32%) 149. (0.00106) RY*( 1) H 7 s( 98.16%)p 0.02( 1.84%) -0.0029 0.9907 0.0035 0.1126 -0.0241 -0.0718 150. (0.00014) RY*( 2) H 7 s( 37.10%)p 1.70( 62.90%) 0.0007 -0.0769 0.6042 0.7723 -0.0026 0.1802 151. (0.00011) RY*( 3) H 7 s( 1.66%)p59.28( 98.34%) 0.0020 0.0251 0.1263 -0.0719 0.9849 -0.0905 152. (0.00006) RY*( 4) H 7 s( 61.36%)p 0.63( 38.64%) 153. (0.00004) RY*( 5) H 7 s( 1.75%)p56.23( 98.25%) 154. (0.00638) RY*( 1) C 8 s( 0.12%)p99.99( 91.48%)d71.08( 8.41%) 0.0000 -0.0179 -0.0069 0.0279 0.0063 -0.0099 0.5176 0.0225 -0.0040 0.0015 -0.0756 -0.0115 0.0041 0.0272 -0.7969 0.0658 -0.0163 0.0132 -0.0300 -0.0670 0.2068 0.0045 -0.0172 -0.0407 0.0973 0.0208 -0.1544 155. (0.00226) RY*( 2) C 8 s( 0.52%)p99.99( 97.98%)d 2.88( 1.50%) 0.0000 0.0162 0.0637 0.0067 -0.0292 0.0316 0.7910 -0.1239 -0.1447 -0.0028 -0.2180 -0.0067 0.0174 0.0115 0.5094 -0.0965 0.0011 0.0060 -0.0133 0.0256 -0.0841 -0.0152 0.0155 0.0527 0.0101 0.0214 -0.0571 156. (0.00126) RY*( 3) C 8 s( 28.05%)p 0.55( 15.40%)d 2.02( 56.55%) 0.0000 -0.0020 0.5164 -0.1083 -0.0460 -0.0031 -0.1120 0.2638 -0.0174 0.0040 -0.1876 -0.1028 -0.0158 0.0034 0.1283 -0.0913 -0.0272 0.0984 -0.0706 -0.4883 0.3506 -0.0162 -0.0325 -0.1452 0.0094 0.3674 -0.1787 157. (0.00110) RY*( 4) C 8 s( 0.91%)p87.03( 78.80%)d22.41( 20.29%) 0.0000 -0.0011 0.0918 -0.0250 -0.0030 0.0021 0.1855 0.0707 -0.0459 -0.0057 0.8329 0.2016 0.0495 0.0010 0.0910 0.0041 -0.0370 -0.0146 0.1292 -0.0905 0.1024 0.3806 -0.0825 -0.0051 0.0313 0.1080 -0.0549 158. (0.00064) RY*( 5) C 8 s( 28.38%)p 1.71( 48.58%)d 0.81( 23.04%) -0.0000 -0.0071 0.5304 0.0481 0.0075 -0.0211 -0.0611 -0.5955 0.3137 0.0034 0.0295 0.1196 -0.0266 0.0070 -0.0927 0.0641 -0.0050 -0.0334 0.0280 0.1252 -0.3334 -0.0148 0.0660 -0.0452 0.1094 0.1528 -0.2445 159. (0.00041) RY*( 6) C 8 s( 1.08%)p 7.64( 8.23%)d84.13( 90.69%) -0.0000 0.0006 0.0691 0.0773 -0.0053 -0.0041 0.0254 -0.0705 -0.0557 -0.0078 0.1515 -0.0917 0.1514 0.0001 0.0237 0.0750 -0.1144 -0.6852 -0.5124 -0.1354 0.0112 -0.2141 -0.1953 -0.1817 -0.1292 -0.1490 0.0225 160. (0.00032) RY*( 7) C 8 s( 12.79%)p 3.88( 49.66%)d 2.94( 37.55%) 0.0000 -0.0090 0.2299 0.2733 -0.0168 -0.0127 -0.0424 -0.1904 -0.2392 0.0048 -0.0584 -0.0281 -0.0042 0.0054 0.0426 0.5225 -0.3493 0.1036 0.1599 -0.2078 0.2115 0.0617 0.0266 0.3120 -0.0386 -0.3570 0.1434 161. (0.00020) RY*( 8) C 8 s( 11.13%)p 2.71( 30.19%)d 5.27( 58.68%) 0.0000 -0.0221 0.2800 0.1471 -0.1036 0.0017 0.0405 0.4034 0.1202 0.0017 0.0057 -0.1005 0.0134 0.0222 -0.0156 0.1967 0.2708 -0.2317 0.0184 0.4162 0.0255 -0.0360 -0.0147 0.5225 -0.2134 0.1849 -0.0683 162. (0.00014) RY*( 9) C 8 s( 49.51%)p 0.39( 19.21%)d 0.63( 31.28%) 0.0000 -0.0006 -0.3470 0.6053 -0.0910 0.0140 -0.0255 -0.0974 0.1486 -0.0066 -0.0524 0.1936 0.0187 -0.0030 0.1518 0.2649 0.1607 -0.0817 0.0729 -0.0375 0.2623 -0.0838 0.0226 -0.2034 0.1731 0.3751 -0.1053 163. (0.00007) RY*(10) C 8 s( 17.38%)p 3.74( 64.90%)d 1.02( 17.72%) 164. (0.00008) RY*(11) C 8 s( 20.82%)p 0.95( 19.74%)d 2.85( 59.43%) 165. (0.00004) RY*(12) C 8 s( 3.12%)p18.22( 56.79%)d12.87( 40.10%) 166. (0.00002) RY*(13) C 8 s( 2.40%)p14.61( 35.03%)d26.10( 62.57%) 167. (0.00002) RY*(14) C 8 s( 4.74%)p 5.34( 25.29%)d14.77( 69.98%) 168. (0.00002) RY*(15) C 8 s( 17.48%)p 3.48( 60.84%)d 1.24( 21.69%) 169. (0.00001) RY*(16) C 8 s( 3.71%)p11.04( 41.00%)d14.90( 55.29%) 170. (0.00002) RY*(17) C 8 s( 3.77%)p 4.21( 15.88%)d21.30( 80.34%) 171. (0.00000) RY*(18) C 8 s( 0.17%)p15.12( 2.50%)d99.99( 97.34%) 172. (0.00000) RY*(19) C 8 s( 0.53%)p99.99( 72.43%)d51.33( 27.04%) 173. (0.00000) RY*(20) C 8 s( 3.80%)p 1.90( 7.24%)d23.38( 88.95%) 174. (0.00001) RY*(21) C 8 s( 4.33%)p11.78( 50.98%)d10.33( 44.70%) 175. (0.00000) RY*(22) C 8 s( 85.44%)p 0.09( 7.99%)d 0.08( 6.57%) 176. (0.00651) RY*( 1) C 9 s( 0.25%)p99.99( 89.22%)d42.74( 10.53%) -0.0000 0.0223 -0.0303 0.0323 -0.0021 -0.0218 0.5459 0.0547 0.0388 0.0038 -0.0997 -0.0090 -0.0056 -0.0248 0.7591 0.0447 0.0188 -0.0103 0.0052 -0.1048 0.2865 0.0116 -0.0414 0.0513 -0.0526 -0.0087 0.0691 177. (0.00218) RY*( 2) C 9 s( 0.11%)p99.99( 99.69%)d 1.73( 0.20%) -0.0000 -0.0013 0.0326 -0.0050 -0.0068 -0.0381 -0.7709 -0.0906 0.1831 0.0041 0.0804 0.0089 -0.0198 0.0291 0.5707 0.0720 -0.1438 -0.0012 -0.0019 0.0139 -0.0222 0.0015 0.0035 0.0032 -0.0042 -0.0300 0.0184 178. (0.00095) RY*( 3) C 9 s( 0.27%)p99.99( 80.78%)d69.45( 18.95%) -0.0000 0.0017 0.0445 -0.0273 -0.0005 0.0017 -0.1188 0.0138 -0.0065 0.0128 -0.8618 0.1933 -0.1027 -0.0006 -0.0452 0.0240 -0.0015 -0.2127 0.0931 -0.0949 0.0542 -0.3163 0.0983 -0.0948 0.0485 -0.0456 0.0228 179. (0.00075) RY*( 4) C 9 s( 55.24%)p 0.11( 6.06%)d 0.70( 38.70%) -0.0000 0.0097 0.7402 -0.0638 0.0164 -0.0063 -0.0521 -0.0744 0.0469 -0.0006 0.0831 -0.0101 -0.0066 -0.0133 -0.1024 0.0758 0.1632 0.0577 -0.0569 -0.4692 0.3174 0.1071 -0.0583 -0.1048 0.1263 -0.1301 0.0290 180. (0.00055) RY*( 5) C 9 s( 1.48%)p27.69( 41.11%)d38.66( 57.40%) -0.0000 0.0028 0.0898 -0.0805 -0.0172 -0.0031 -0.0104 0.4474 0.2576 0.0009 0.0033 -0.0561 -0.0341 0.0012 -0.0690 -0.3386 -0.1441 -0.0631 0.0373 -0.0018 -0.0685 0.0489 0.0128 0.1147 -0.2977 -0.3477 0.5820 181. (0.00038) RY*( 6) C 9 s( 0.04%)p26.53( 1.12%)d99.99( 98.84%) 0.0000 -0.0014 0.0194 0.0056 -0.0035 -0.0001 0.0060 0.0159 0.0263 -0.0075 0.0606 0.0768 -0.0210 0.0002 -0.0083 -0.0034 -0.0084 0.5299 0.5401 -0.0556 -0.0443 -0.4581 -0.3955 0.1887 0.0809 -0.0456 0.0163 182. (0.00021) RY*( 7) C 9 s( 48.98%)p 0.28( 13.66%)d 0.76( 37.37%) -0.0000 -0.0043 0.4953 0.4939 -0.0221 -0.0081 0.0712 0.0289 0.0597 0.0015 -0.0630 -0.0158 -0.0491 -0.0115 0.1335 -0.0824 0.3093 -0.0389 -0.0193 0.3601 -0.4181 -0.0693 0.0804 0.1911 -0.0688 0.0902 -0.0816 183. (0.00012) RY*( 8) C 9 s( 9.30%)p 0.73( 6.75%)d 9.02( 83.94%) 0.0000 -0.0251 -0.1350 0.2723 0.0063 0.0183 -0.0488 -0.1652 -0.0708 -0.0024 0.0045 0.0465 0.0204 0.0221 -0.0571 -0.1197 -0.1088 -0.1950 0.0399 -0.5783 -0.0684 0.0561 0.0507 0.6219 -0.2116 0.1357 -0.0705 184. (0.00008) RY*( 9) C 9 s( 40.97%)p 0.58( 23.94%)d 0.86( 35.08%) 185. (0.00007) RY*(10) C 9 s( 5.54%)p16.01( 88.78%)d 1.02( 5.68%) 186. (0.00004) RY*(11) C 9 s( 3.07%)p11.10( 34.05%)d20.49( 62.88%) 187. (0.00001) RY*(12) C 9 s( 9.39%)p 7.65( 71.86%)d 2.00( 18.75%) 188. (0.00001) RY*(13) C 9 s( 0.61%)p21.87( 13.36%)d99.99( 86.03%) 189. (0.00000) RY*(14) C 9 s( 2.77%)p18.99( 52.67%)d16.07( 44.56%) 190. (0.00000) RY*(15) C 9 s( 0.34%)p99.99( 95.99%)d10.68( 3.67%) 191. (0.00001) RY*(16) C 9 s( 2.66%)p19.64( 52.24%)d16.95( 45.10%) 192. (0.00000) RY*(17) C 9 s( 1.14%)p 3.18( 3.63%)d83.48( 95.23%) 193. (0.00000) RY*(18) C 9 s( 0.12%)p41.26( 4.89%)d99.99( 94.99%) 194. (0.00001) RY*(19) C 9 s( 13.15%)p 0.46( 5.99%)d 6.15( 80.85%) 195. (0.00000) RY*(20) C 9 s( 11.30%)p 0.91( 10.25%)d 6.94( 78.45%) 196. (0.00000) RY*(21) C 9 s( 0.24%)p99.99( 99.33%)d 1.77( 0.43%) 197. (0.00000) RY*(22) C 9 s( 93.13%)p 0.05( 4.79%)d 0.02( 2.07%) 198. (0.00630) RY*( 1) C 10 s( 1.26%)p70.96( 89.69%)d 7.16( 9.05%) 0.0000 -0.0205 0.1080 -0.0152 0.0180 0.0300 -0.9261 -0.0758 -0.0384 -0.0042 0.1206 0.0093 0.0048 -0.0045 0.1271 0.0147 0.0051 0.0054 0.0282 -0.0155 0.0783 0.0069 -0.0219 -0.0160 -0.1145 -0.0717 0.2534 199. (0.00217) RY*( 2) C 10 s( 0.02%)p99.99( 99.43%)d27.35( 0.55%) 0.0000 0.0003 0.0131 0.0051 0.0017 0.0058 0.1273 0.0111 -0.0311 -0.0026 -0.0469 -0.0057 0.0123 0.0481 0.9502 0.1078 -0.2405 0.0059 -0.0039 -0.0553 0.0434 0.0088 -0.0028 -0.0106 0.0089 0.0114 -0.0076 200. (0.00101) RY*( 3) C 10 s( 0.39%)p99.99( 80.98%)d47.71( 18.63%) -0.0000 -0.0006 0.0601 -0.0161 0.0056 -0.0027 0.1143 -0.0392 0.0208 -0.0139 0.8628 -0.1944 0.1069 -0.0004 0.0254 -0.0160 -0.0031 0.3786 -0.1544 0.0093 -0.0026 -0.0752 0.0024 0.1010 -0.0373 0.0356 -0.0227 201. (0.00080) RY*( 4) C 10 s( 44.20%)p 0.06( 2.74%)d 1.20( 53.06%) -0.0000 0.0076 0.6581 -0.0899 0.0262 -0.0101 -0.0930 0.0497 0.1112 0.0013 -0.0491 0.0001 -0.0225 0.0015 0.0019 -0.0223 -0.0193 0.0617 -0.0568 0.1607 -0.1031 -0.0221 0.0256 -0.3484 0.2646 0.4569 -0.2931 202. (0.00068) RY*( 5) C 10 s( 0.04%)p99.99( 52.88%)d99.99( 47.08%) -0.0000 0.0001 0.0107 0.0151 0.0046 -0.0006 0.0072 0.0844 0.0309 0.0007 0.0098 -0.0377 -0.0124 -0.0046 0.0363 0.6720 0.2570 -0.0195 0.0336 0.2966 -0.5871 -0.0741 0.0381 0.0294 -0.0734 -0.0659 0.1385 203. (0.00036) RY*( 6) C 10 s( 0.02%)p 4.60( 0.10%)d99.99( 99.87%) -0.0000 -0.0011 0.0034 0.0128 0.0068 -0.0005 0.0067 -0.0142 0.0017 -0.0080 0.0228 0.0026 0.0021 0.0002 0.0053 0.0011 0.0124 0.0961 0.0854 0.1400 0.0366 0.7329 0.6419 0.0832 0.0181 0.0458 0.0527 204. (0.00018) RY*( 7) C 10 s( 63.70%)p 0.15( 9.38%)d 0.42( 26.92%) -0.0000 -0.0018 0.5266 0.5992 -0.0268 -0.0132 0.1827 -0.0834 0.2084 0.0015 -0.0336 0.0125 -0.0268 0.0001 -0.0504 0.0405 -0.0605 -0.0626 0.0613 -0.0789 0.1363 -0.0039 -0.0473 0.2035 -0.2414 -0.0432 0.3646 205. (0.00013) RY*( 8) C 10 s( 32.71%)p 0.11( 3.67%)d 1.94( 63.62%) 0.0000 -0.0203 -0.3845 0.4158 0.0773 0.0310 -0.1012 -0.0436 -0.1393 -0.0035 0.0176 0.0164 0.0221 -0.0055 0.0011 0.0431 -0.0349 -0.0493 0.0417 0.1506 0.0291 -0.0641 -0.0251 0.1311 -0.1473 0.7463 -0.0886 206. (0.00007) RY*( 9) C 10 s( 1.43%)p54.12( 77.47%)d14.74( 21.10%) 207. (0.00005) RY*(10) C 10 s( 14.04%)p 4.46( 62.55%)d 1.67( 23.41%) 208. (0.00002) RY*(11) C 10 s( 19.82%)p 1.94( 38.46%)d 2.10( 41.72%) 209. (0.00003) RY*(12) C 10 s( 0.09%)p99.99( 14.31%)d99.99( 85.60%) 210. (0.00000) RY*(13) C 10 s( 0.08%)p99.99( 17.40%)d99.99( 82.52%) 211. (0.00000) RY*(14) C 10 s( 0.12%)p21.28( 2.50%)d99.99( 97.38%) 212. (0.00000) RY*(15) C 10 s( 0.09%)p99.99( 99.32%)d 6.20( 0.59%) 213. (0.00000) RY*(16) C 10 s( 0.20%)p99.99( 55.71%)d99.99( 44.09%) 214. (0.00000) RY*(17) C 10 s( 10.46%)p 6.55( 68.51%)d 2.01( 21.04%) 215. (0.00000) RY*(18) C 10 s( 0.09%)p10.12( 0.90%)d99.99( 99.01%) 216. (0.00000) RY*(19) C 10 s( 86.80%)p 0.14( 11.97%)d 0.01( 1.22%) 217. (0.00000) RY*(20) C 10 s( 5.82%)p 0.79( 4.59%)d15.39( 89.58%) 218. (0.00000) RY*(21) C 10 s( 0.14%)p99.99( 99.75%)d 0.79( 0.11%) 219. (0.00000) RY*(22) C 10 s( 18.60%)p 0.42( 7.85%)d 3.95( 73.55%) 220. (0.00660) RY*( 1) C 11 s( 0.27%)p99.99( 89.36%)d38.78( 10.38%) -0.0000 0.0226 -0.0320 0.0338 -0.0016 -0.0154 0.3206 -0.0451 0.0358 0.0014 -0.0169 0.0076 -0.0034 0.0298 -0.8851 0.0434 -0.0275 -0.0228 0.0370 0.0699 -0.1971 -0.0104 0.0217 0.0813 -0.1182 -0.0536 0.1847 221. (0.00218) RY*( 2) C 11 s( 0.40%)p99.99( 99.33%)d 0.66( 0.27%) -0.0000 -0.0011 0.0635 0.0000 -0.0044 -0.0433 -0.8918 0.1187 0.2145 0.0061 0.1233 -0.0152 -0.0307 -0.0173 -0.3321 0.0450 0.0830 0.0016 -0.0018 -0.0324 0.0299 0.0075 -0.0060 0.0014 0.0023 -0.0236 0.0072 222. (0.00092) RY*( 3) C 11 s( 0.78%)p99.99( 79.98%)d24.79( 19.24%) -0.0000 0.0023 0.0850 -0.0232 0.0008 0.0013 -0.1143 -0.0168 -0.0124 0.0111 -0.8626 -0.1838 -0.0893 0.0019 -0.0048 0.0001 -0.0208 -0.1828 0.0073 0.1119 -0.0750 0.3390 -0.1426 -0.0564 0.0106 -0.0395 0.0255 223. (0.00075) RY*( 4) C 11 s( 55.53%)p 0.13( 7.38%)d 0.67( 37.09%) -0.0000 0.0079 0.7401 -0.0850 0.0145 -0.0015 0.0070 0.1162 -0.0038 -0.0026 0.1103 0.0180 0.0252 0.0143 0.1224 0.0449 -0.1730 0.0116 0.0072 0.3700 -0.2970 -0.0943 0.0608 0.0460 0.0318 -0.3259 0.1537 224. (0.00056) RY*( 5) C 11 s( 2.05%)p18.78( 38.45%)d29.06( 59.50%) -0.0000 0.0032 0.1111 -0.0878 -0.0202 -0.0024 0.0093 -0.5046 0.2823 -0.0007 0.0062 0.0712 -0.0457 0.0003 0.0784 -0.1848 0.0501 -0.0486 0.0292 -0.2005 0.3898 0.0423 -0.0855 0.1045 -0.2324 -0.3287 0.4665 225. (0.00038) RY*( 6) C 11 s( 0.08%)p15.51( 1.22%)d99.99( 98.70%) -0.0000 0.0035 0.0004 0.0279 0.0000 -0.0039 -0.0032 -0.0501 -0.0145 -0.0080 0.0607 -0.0054 0.0747 0.0011 -0.0102 -0.0041 0.0040 -0.6214 -0.5899 -0.0325 -0.0836 -0.3045 -0.2328 -0.2929 -0.1069 -0.0165 -0.0195 226. (0.00021) RY*( 7) C 11 s( 49.97%)p 0.21( 10.74%)d 0.79( 39.29%) -0.0000 -0.0043 0.4920 0.5071 -0.0216 -0.0008 0.1020 0.0475 0.0767 -0.0014 0.0058 -0.0433 -0.0226 0.0146 -0.1353 -0.0749 -0.2496 -0.0597 -0.0329 -0.3195 0.3514 0.1007 -0.0779 0.1005 0.0682 0.2319 -0.2792 227. (0.00012) RY*( 8) C 11 s( 3.13%)p 3.43( 10.74%)d27.49( 86.12%) -0.0000 0.0288 0.1305 -0.1161 0.0019 -0.0130 0.0270 -0.1823 0.0361 -0.0003 -0.0046 0.0546 -0.0166 0.0252 -0.0715 0.2138 -0.1314 0.3056 -0.0121 -0.2924 -0.0694 0.0819 0.0280 -0.7700 0.2537 0.0270 0.1086 228. (0.00009) RY*( 9) C 11 s( 51.19%)p 0.33( 16.64%)d 0.63( 32.17%) 229. (0.00004) RY*(10) C 11 s( 3.47%)p12.87( 44.71%)d14.91( 51.81%) 230. (0.00005) RY*(11) C 11 s( 1.95%)p43.64( 84.93%)d 6.74( 13.13%) 231. (0.00002) RY*(12) C 11 s( 8.69%)p 5.15( 44.74%)d 5.36( 46.57%) 232. (0.00000) RY*(13) C 11 s( 0.07%)p99.99( 98.56%)d20.23( 1.37%) 233. (0.00001) RY*(14) C 11 s( 0.25%)p15.17( 3.79%)d99.99( 95.96%) 234. (0.00000) RY*(15) C 11 s( 94.83%)p 0.02( 1.55%)d 0.04( 3.63%) 235. (0.00001) RY*(16) C 11 s( 0.21%)p99.99( 87.66%)d57.17( 12.12%) 236. (0.00001) RY*(17) C 11 s( 2.40%)p 5.94( 14.23%)d34.81( 83.38%) 237. (0.00000) RY*(18) C 11 s( 0.31%)p 7.53( 2.30%)d99.99( 97.40%) 238. (0.00000) RY*(19) C 11 s( 11.99%)p 6.76( 81.09%)d 0.58( 6.92%) 239. (0.00000) RY*(20) C 11 s( 5.96%)p 0.84( 5.00%)d14.93( 89.04%) 240. (0.00000) RY*(21) C 11 s( 1.52%)p30.83( 46.86%)d33.96( 51.62%) 241. (0.00001) RY*(22) C 11 s( 5.08%)p 6.08( 30.91%)d12.60( 64.01%) 242. (0.00607) RY*( 1) C 12 s( 0.20%)p99.99( 91.15%)d43.36( 8.65%) 0.0000 -0.0166 0.0007 0.0401 0.0104 -0.0174 0.6916 0.0179 0.0054 0.0043 -0.0945 0.0030 -0.0051 -0.0214 0.6472 -0.0591 0.0287 -0.0069 0.0062 0.0818 -0.2727 -0.0042 0.0294 -0.0303 0.0409 -0.0324 -0.0280 243. (0.00267) RY*( 2) C 12 s( 0.84%)p99.99( 95.79%)d 4.00( 3.37%) 0.0000 0.0171 0.0802 0.0369 -0.0186 0.0248 0.6876 -0.0501 -0.1263 -0.0047 0.0270 0.0307 0.0202 -0.0166 -0.6706 0.1040 0.0548 -0.0349 0.0191 -0.0882 0.1052 -0.0162 -0.0176 0.0634 0.0224 -0.0897 -0.0121 244. (0.00104) RY*( 3) C 12 s( 24.73%)p 1.76( 43.46%)d 1.29( 31.81%) 0.0000 -0.0058 0.4942 -0.0416 -0.0354 -0.0101 -0.0338 0.0423 0.0546 -0.0034 0.6287 0.1472 0.0502 -0.0009 -0.0307 -0.0729 0.0530 -0.1354 0.1351 0.3650 -0.2320 -0.3025 0.0512 0.0054 -0.0166 -0.0089 0.0037 245. (0.00092) RY*( 4) C 12 s( 26.71%)p 1.59( 42.39%)d 1.16( 30.89%) 0.0000 -0.0010 0.5135 -0.0494 -0.0320 -0.0073 -0.0708 -0.0721 0.0336 0.0094 -0.5801 -0.1985 -0.0611 -0.0041 -0.1560 -0.0243 0.0889 0.1296 -0.0765 0.4286 -0.2330 0.1793 -0.0072 0.0441 -0.0187 0.0761 -0.0895 246. (0.00061) RY*( 5) C 12 s( 6.02%)p 7.52( 45.27%)d 8.09( 48.71%) 0.0000 -0.0019 0.2404 -0.0464 0.0168 -0.0105 0.0457 -0.4927 0.2823 0.0042 0.0554 0.1226 -0.0351 -0.0023 0.0973 0.2516 -0.1896 -0.0343 -0.0417 -0.1706 0.2338 0.0169 -0.0165 -0.2063 0.2324 0.3339 -0.4379 247. (0.00040) RY*( 6) C 12 s( 4.69%)p 2.87( 13.48%)d17.43( 81.82%) 0.0000 0.0008 0.1550 0.1513 -0.0031 -0.0090 -0.0339 -0.0939 0.0358 -0.0087 -0.1580 0.2707 -0.0958 0.0003 0.0552 -0.1132 0.0107 0.5508 0.4239 -0.1566 0.0839 -0.3252 -0.3461 0.1342 0.1205 -0.2016 0.0702 248. (0.00037) RY*( 7) C 12 s( 19.60%)p 0.99( 19.50%)d 3.11( 60.90%) 0.0000 -0.0023 0.4094 0.1685 -0.0049 -0.0199 -0.0455 -0.2926 0.0011 0.0057 -0.0297 0.0913 0.0956 0.0009 0.1423 -0.2436 0.0943 -0.2631 -0.2083 -0.2802 0.2426 0.2155 0.1272 0.0442 -0.0882 -0.4724 0.2521 249. (0.00022) RY*( 8) C 12 s( 30.48%)p 1.63( 49.76%)d 0.65( 19.76%) -0.0000 -0.0022 -0.2854 0.4721 -0.0214 0.0103 -0.0522 -0.3841 -0.1442 -0.0037 -0.0901 0.3966 0.0005 -0.0021 -0.1436 -0.3617 0.0974 -0.1091 -0.0302 0.1689 -0.2605 -0.0308 0.1027 -0.1282 -0.0104 0.2453 -0.0129 250. (0.00017) RY*( 9) C 12 s( 20.09%)p 1.43( 28.72%)d 2.55( 51.19%) 0.0000 -0.0184 0.2455 0.3635 -0.0900 -0.0014 0.0173 0.3206 0.0979 0.0043 -0.0039 -0.1842 -0.0209 -0.0215 -0.0264 -0.2569 -0.2702 -0.1693 0.1371 -0.4114 -0.1258 0.0645 -0.0440 0.2998 -0.0717 0.4191 -0.0519 251. (0.00011) RY*(10) C 12 s( 16.29%)p 3.04( 49.52%)d 2.10( 34.19%) 0.0000 0.0189 0.0495 0.3983 -0.0378 0.0106 0.0421 0.2627 0.2662 -0.0056 -0.0600 0.1570 0.0531 0.0048 -0.0476 0.2487 -0.5082 0.1217 -0.1517 0.2126 0.0776 0.0151 0.0885 -0.3681 0.0235 -0.1098 0.3109 252. (0.00007) RY*(11) C 12 s( 4.54%)p16.27( 73.96%)d 4.73( 21.50%) 253. (0.00005) RY*(12) C 12 s( 27.43%)p 1.09( 29.78%)d 1.56( 42.80%) 254. (0.00003) RY*(13) C 12 s( 3.69%)p 5.18( 19.13%)d20.90( 77.18%) 255. (0.00002) RY*(14) C 12 s( 9.85%)p 4.22( 41.55%)d 4.93( 48.60%) 256. (0.00002) RY*(15) C 12 s( 3.14%)p10.90( 34.18%)d19.99( 62.69%) 257. (0.00001) RY*(16) C 12 s( 4.22%)p 9.54( 40.23%)d13.17( 55.55%) 258. (0.00001) RY*(17) C 12 s( 0.96%)p21.99( 21.07%)d81.40( 77.98%) 259. (0.00001) RY*(18) C 12 s( 1.66%)p 7.86( 13.06%)d51.30( 85.28%) 260. (0.00000) RY*(19) C 12 s( 0.35%)p99.99( 97.02%)d 7.55( 2.63%) 261. (0.00000) RY*(20) C 12 s( 0.93%)p 6.67( 6.17%)d99.99( 92.90%) 262. (0.00000) RY*(21) C 12 s( 4.90%)p 7.07( 34.66%)d12.33( 60.44%) 263. (0.00000) RY*(22) C 12 s( 88.83%)p 0.12( 10.28%)d 0.01( 0.89%) 264. (0.00104) RY*( 1) H 13 s( 98.87%)p 0.01( 1.13%) -0.0012 0.9943 0.0044 0.0520 -0.0644 -0.0667 265. (0.00021) RY*( 2) H 13 s( 7.48%)p12.38( 92.52%) 0.0020 -0.0639 0.2659 -0.1131 -0.9493 -0.1064 266. (0.00015) RY*( 3) H 13 s( 76.82%)p 0.30( 23.18%) 0.0064 -0.0096 0.8764 -0.0213 0.2915 -0.3826 267. (0.00005) RY*( 4) H 13 s( 0.60%)p99.99( 99.40%) 268. (0.00005) RY*( 5) H 13 s( 16.28%)p 5.14( 83.72%) 269. (0.00058) RY*( 1) H 14 s( 98.85%)p 0.01( 1.15%) 0.0027 0.9942 0.0062 0.0734 -0.0043 -0.0778 270. (0.00020) RY*( 2) H 14 s( 1.61%)p61.13( 98.39%) 0.0005 -0.0002 0.1269 -0.1245 -0.9825 -0.0558 271. (0.00016) RY*( 3) H 14 s( 90.02%)p 0.11( 9.98%) 0.0048 -0.0312 0.9483 0.0518 0.1319 -0.2823 272. (0.00006) RY*( 4) H 14 s( 0.96%)p99.99( 99.04%) 273. (0.00004) RY*( 5) H 14 s( 8.60%)p10.63( 91.40%) 274. (0.00045) RY*( 1) H 15 s( 97.70%)p 0.02( 2.30%) 0.0034 0.9883 0.0140 0.1483 -0.0010 -0.0311 275. (0.00020) RY*( 2) H 15 s( 0.08%)p99.99( 99.92%) 0.0003 0.0156 0.0232 -0.1195 -0.9919 -0.0320 276. (0.00016) RY*( 3) H 15 s( 94.39%)p 0.06( 5.61%) 0.0039 -0.0498 0.9703 0.2356 -0.0057 -0.0232 277. (0.00005) RY*( 4) H 15 s( 0.03%)p99.99( 99.97%) 278. (0.00003) RY*( 5) H 15 s( 7.84%)p11.76( 92.16%) 279. (0.00056) RY*( 1) H 16 s( 99.02%)p 0.01( 0.98%) 0.0026 0.9951 0.0067 0.0771 0.0004 0.0619 280. (0.00021) RY*( 2) H 16 s( 0.20%)p99.99( 99.80%) 0.0002 0.0119 0.0432 -0.1274 -0.9904 -0.0311 281. (0.00017) RY*( 3) H 16 s( 91.23%)p 0.10( 8.77%) 0.0050 -0.0330 0.9546 0.1299 0.0162 0.2656 282. (0.00005) RY*( 4) H 16 s( 2.40%)p40.62( 97.60%) 283. (0.00005) RY*( 5) H 16 s( 7.18%)p12.92( 92.82%) 284. (0.00098) RY*( 1) H 17 s( 99.79%)p 0.00( 0.21%) -0.0006 0.9989 0.0027 -0.0222 -0.0211 0.0344 285. (0.00019) RY*( 2) H 17 s( 0.74%)p99.99( 99.26%) 0.0009 0.0197 0.0835 0.1289 0.9822 0.1066 286. (0.00015) RY*( 3) H 17 s( 85.39%)p 0.17( 14.61%) 0.0070 -0.0192 0.9239 -0.1117 -0.1016 0.3511 287. (0.00004) RY*( 4) H 17 s( 0.85%)p99.99( 99.15%) 288. (0.00005) RY*( 5) H 17 s( 13.27%)p 6.53( 86.73%) 289. (0.00120) RY*( 1) H 18 s( 97.09%)p 0.03( 2.91%) -0.0044 0.9853 0.0046 -0.1510 -0.0585 0.0533 290. (0.00017) RY*( 2) H 18 s( 56.63%)p 0.77( 43.37%) -0.0006 -0.0557 0.7505 -0.0801 -0.0806 0.6487 291. (0.00013) RY*( 3) H 18 s( 0.61%)p99.99( 99.39%) -0.0039 0.0557 0.0542 0.6351 -0.7649 -0.0745 292. (0.00005) RY*( 4) H 18 s( 42.77%)p 1.34( 57.23%) 293. (0.00003) RY*( 5) H 18 s( 2.93%)p33.17( 97.07%) 294. (0.00128) RY*( 1) H 19 s( 97.19%)p 0.03( 2.81%) -0.0040 0.9858 0.0039 -0.1404 -0.0237 0.0885 295. (0.00017) RY*( 2) H 19 s( 56.86%)p 0.76( 43.14%) 0.0010 -0.0557 0.7520 -0.2717 -0.5980 -0.0038 296. (0.00014) RY*( 3) H 19 s( 0.66%)p99.99( 99.34%) -0.0041 0.0800 -0.0123 0.8439 -0.4085 0.3383 297. (0.00006) RY*( 4) H 19 s( 43.70%)p 1.29( 56.30%) 298. (0.00004) RY*( 5) H 19 s( 1.62%)p60.80( 98.38%) 299. (0.00138) RY*( 1)Br 20 s( 4.03%)p12.63( 50.84%)d11.21( 45.13%) 0.0000 0.0000 0.0000 0.0063 0.1679 -0.1053 0.0308 -0.0002 -0.0002 -0.0000 -0.0000 0.0201 0.4796 -0.0076 -0.0041 -0.0093 -0.0005 -0.0000 -0.0000 0.0344 0.4133 0.1726 -0.0139 -0.0088 -0.0004 0.0000 -0.0000 0.0130 -0.2487 0.1144 -0.0204 -0.0130 0.0001 -0.0000 -0.3675 0.0717 -0.0045 -0.0000 0.0431 -0.0204 -0.0121 -0.0000 0.1985 -0.0323 -0.0161 0.0000 -0.2521 -0.0882 0.0145 -0.0000 0.4404 0.0488 -0.0056 300. (0.00125) RY*( 2)Br 20 s( 17.99%)p 2.32( 41.76%)d 2.24( 40.25%) -0.0000 -0.0000 -0.0000 -0.0058 -0.2183 0.3632 0.0172 0.0003 0.0000 0.0000 0.0000 -0.0160 -0.2737 0.0337 0.0005 -0.0022 0.0000 0.0000 0.0000 -0.0267 -0.1029 0.1523 -0.0034 0.0017 -0.0002 0.0000 0.0000 -0.0062 -0.4809 0.2745 0.0040 -0.0091 0.0003 0.0000 0.2154 0.0056 -0.0031 0.0000 0.2928 -0.0442 -0.0119 0.0000 0.4513 -0.0611 -0.0159 -0.0000 0.1480 0.0086 -0.0052 0.0000 0.1821 0.0735 0.0003 301. (0.00110) RY*( 3)Br 20 s( 5.25%)p 9.85( 51.71%)d 8.20( 43.04%) 0.0000 0.0000 0.0000 0.0067 0.2064 -0.0987 -0.0096 -0.0006 -0.0000 -0.0000 -0.0000 0.0217 -0.3398 0.0358 -0.0344 -0.0144 0.0003 -0.0000 -0.0000 0.0282 0.6228 -0.0937 0.0093 0.0056 -0.0001 -0.0000 -0.0000 0.0094 -0.0288 0.0046 0.0016 0.0007 0.0000 -0.0000 -0.1236 -0.0948 -0.0071 -0.0000 0.0418 -0.0198 -0.0018 -0.0000 -0.0246 0.0589 0.0002 0.0000 0.6186 -0.0126 -0.0111 -0.0000 -0.0111 -0.1296 0.0001 302. (0.00038) RY*( 4)Br 20 s( 28.53%)p 0.34( 9.64%)d 2.17( 61.83%) -0.0000 0.0000 -0.0000 0.0036 0.1228 0.5196 -0.0144 0.0010 0.0000 -0.0000 -0.0000 0.0100 -0.0548 -0.2260 -0.0294 -0.0101 -0.0001 -0.0000 -0.0000 0.0063 -0.0947 0.1575 -0.0623 -0.0027 0.0001 -0.0000 -0.0000 0.0021 -0.0451 -0.0314 -0.0226 -0.0063 0.0002 0.0000 -0.6094 -0.2934 0.0067 -0.0000 -0.0467 0.0033 -0.0025 -0.0000 0.0350 0.0112 -0.0091 0.0000 -0.0663 0.0677 0.0123 -0.0000 -0.3362 -0.1871 0.0059 303. (0.00019) RY*( 5)Br 20 s( 18.53%)p 2.00( 37.15%)d 2.39( 44.33%) -0.0000 0.0000 -0.0000 0.0022 -0.0525 0.4272 0.0068 -0.0028 -0.0003 0.0000 -0.0000 0.0064 -0.0927 0.0649 0.0444 0.0070 0.0007 0.0000 -0.0000 0.0101 0.2254 0.5155 -0.0095 0.0276 0.0000 0.0000 -0.0000 0.0088 0.0289 -0.1950 -0.0049 -0.0120 -0.0001 -0.0000 0.1995 0.0891 0.0060 -0.0000 -0.1616 -0.0057 0.0026 -0.0000 -0.5176 -0.1202 0.0058 0.0000 -0.0205 -0.1020 0.0063 -0.0000 0.2173 0.1697 -0.0004 304. (0.00011) RY*( 6)Br 20 s( 8.96%)p 3.41( 30.58%)d 6.75( 60.46%) 0.0000 0.0000 0.0000 0.0019 0.1339 0.2671 -0.0176 0.0002 -0.0002 -0.0000 -0.0000 0.0034 0.2537 0.4230 0.0436 0.0424 -0.0006 -0.0000 -0.0000 0.0096 -0.0849 -0.1183 -0.0134 -0.0239 -0.0006 -0.0000 -0.0000 0.0018 -0.0051 -0.1500 -0.1182 -0.0177 -0.0005 -0.0000 0.0661 0.0336 0.0020 -0.0000 -0.5427 -0.3233 -0.0176 -0.0000 0.2802 0.1555 -0.0263 0.0000 0.2427 0.1789 0.0133 -0.0000 0.0399 0.0600 0.0073 305. (0.00008) RY*( 7)Br 20 s( 3.17%)p22.85( 72.45%)d 7.69( 24.38%) 306. (0.00004) RY*( 8)Br 20 s( 8.10%)p 8.04( 65.11%)d 3.31( 26.79%) 307. (0.00004) RY*( 9)Br 20 s( 5.17%)p11.79( 61.01%)d 6.54( 33.82%) 308. (0.00002) RY*(10)Br 20 s( 10.13%)p 4.01( 40.65%)d 4.86( 49.22%) 309. (0.00001) RY*(11)Br 20 s( 7.75%)p 4.62( 35.81%)d 7.29( 56.44%) 310. (0.00001) RY*(12)Br 20 s( 20.80%)p 2.90( 60.30%)d 0.91( 18.90%) 311. (0.00001) RY*(13)Br 20 s( 0.07%)p99.99( 86.77%)d99.99( 13.16%) 312. (0.00000) RY*(14)Br 20 s( 0.03%)p99.99( 98.93%)d30.04( 1.03%) 313. (0.00000) RY*(15)Br 20 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 314. (0.00000) RY*(16)Br 20 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 315. (0.00001) RY*(17)Br 20 s( 58.25%)p 0.43( 25.03%)d 0.29( 16.72%) 316. (0.00000) RY*(18)Br 20 s( 0.29%)p99.99( 96.01%)d12.98( 3.71%) 317. (0.00000) RY*(19)Br 20 s( 0.04%)p99.99( 99.86%)d 2.39( 0.10%) 318. (0.00000) RY*(20)Br 20 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 319. (0.00000) RY*(21)Br 20 s( 98.24%)p 0.00( 0.48%)d 0.01( 1.28%) 320. (0.00000) RY*(22)Br 20 s( 1.49%)p 7.28( 10.83%)d58.98( 87.69%) 321. (0.00000) RY*(23)Br 20 s( 0.06%)p 2.65( 0.15%)d99.99( 99.79%) 322. (0.00000) RY*(24)Br 20 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 323. (0.00000) RY*(25)Br 20 s( 0.57%)p22.32( 12.64%)d99.99( 86.79%) 324. (0.00000) RY*(26)Br 20 s( 0.01%)p 1.00( 0.11%)d99.99( 99.88%) 325. (0.00001) RY*(27)Br 20 s( 1.35%)p70.85( 95.55%)d 2.30( 3.10%) 326. (0.00000) RY*(28)Br 20 s( 0.60%)p 7.07( 4.27%)d99.99( 95.13%) 327. (0.00000) RY*(29)Br 20 s( 0.01%)p 1.00( 0.08%)d99.99( 99.91%) 328. (0.00000) RY*(30)Br 20 s( 0.12%)p99.99( 99.59%)d 2.35( 0.29%) 329. (0.00000) RY*(31)Br 20 s( 0.02%)p99.99( 7.98%)d99.99( 92.00%) 330. (0.00000) RY*(32)Br 20 s( 0.02%)p 4.94( 0.10%)d99.99( 99.88%) 331. (0.00000) RY*(33)Br 20 s( 99.84%)p 0.00( 0.07%)d 0.00( 0.09%) 332. (0.00000) RY*(34)Br 20 s( 0.47%)p10.16( 4.81%)d99.99( 94.71%) 333. (0.00000) RY*(35)Br 20 s( 0.01%)p 1.00( 0.06%)d99.99( 99.93%) 334. (0.00152) RY*( 1) H 21 s( 98.89%)p 0.01( 1.11%) -0.0059 0.9944 -0.0030 -0.0142 -0.0741 -0.0735 335. (0.00018) RY*( 2) H 21 s( 37.77%)p 1.65( 62.23%) 0.0026 0.0738 0.6101 0.3382 0.6753 0.2280 336. (0.00011) RY*( 3) H 21 s( 2.34%)p41.71( 97.66%) -0.0008 0.0037 0.1530 -0.9061 0.3654 -0.1487 337. (0.00009) RY*( 4) H 21 s( 45.09%)p 1.22( 54.91%) 338. (0.00006) RY*( 5) H 21 s( 15.95%)p 5.27( 84.05%) 339. (0.02977) BD*( 1) C 1 - C 2 ( 49.87%) 0.7062* C 1 s( 31.51%)p 2.17( 68.44%)d 0.00( 0.05%) -0.0000 -0.5614 0.0002 0.0005 0.0012 0.8120 0.0096 -0.0076 -0.0033 -0.1076 -0.0066 0.0023 0.0015 -0.1148 0.0067 0.0001 -0.0001 0.0080 0.0024 0.0046 0.0034 0.0001 -0.0008 -0.0147 -0.0103 0.0007 0.0094 ( 50.13%) -0.7080* C 2 s( 32.09%)p 2.11( 67.78%)d 0.00( 0.13%) -0.0002 -0.5663 -0.0137 0.0022 -0.0005 -0.7910 0.0069 0.0037 -0.0016 0.1616 -0.0034 0.0010 -0.0010 0.1607 0.0078 0.0018 0.0020 0.0092 0.0016 0.0139 -0.0003 -0.0004 -0.0017 -0.0264 -0.0050 0.0175 0.0006 340. (0.02407) BD*( 1) C 1 - C 8 ( 48.99%) 0.6999* C 1 s( 34.32%)p 1.91( 65.61%)d 0.00( 0.07%) 0.0001 -0.5858 -0.0007 0.0007 -0.0005 -0.4820 -0.0081 0.0015 -0.0006 0.1053 0.0014 0.0003 -0.0003 -0.6422 0.0126 0.0046 -0.0010 0.0040 0.0012 -0.0096 -0.0161 0.0025 0.0025 -0.0149 -0.0013 -0.0092 -0.0062 ( 51.01%) -0.7142* C 8 s( 35.96%)p 1.78( 63.94%)d 0.00( 0.11%) -0.0001 -0.5996 -0.0032 -0.0009 -0.0013 0.5088 -0.0244 -0.0077 -0.0019 -0.0769 0.0025 0.0021 0.0004 0.6113 0.0092 -0.0115 0.0024 0.0055 -0.0004 -0.0133 -0.0118 0.0037 0.0014 -0.0169 0.0025 -0.0199 0.0004 341. (0.35542) BD*( 2) C 1 - C 8 ( 49.22%) 0.7015* C 1 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0003 -0.0089 0.0041 -0.0011 -0.0001 -0.1435 -0.0019 -0.0029 -0.0015 -0.9882 -0.0061 -0.0141 -0.0037 -0.0464 0.0005 -0.0008 -0.0002 -0.0123 -0.0071 -0.0033 -0.0006 -0.0030 -0.0064 0.0006 -0.0033 0.0023 -0.0008 ( 50.78%) -0.7126* C 8 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0001 -0.0078 0.0023 -0.0009 0.0000 -0.1267 -0.0008 -0.0025 -0.0006 -0.9912 -0.0093 -0.0163 -0.0050 -0.0269 -0.0006 -0.0001 0.0001 0.0021 0.0017 0.0019 0.0007 0.0161 0.0052 0.0025 -0.0002 0.0022 -0.0003 342. (0.02672) BD*( 1) C 1 - C 12 ( 49.04%) 0.7003* C 1 s( 34.06%)p 1.93( 65.87%)d 0.00( 0.07%) 0.0000 -0.5836 -0.0020 -0.0006 -0.0005 -0.2949 -0.0074 0.0021 0.0001 0.0125 -0.0011 0.0002 0.0003 0.7559 -0.0089 -0.0056 0.0011 0.0036 -0.0012 0.0084 0.0115 0.0005 -0.0009 -0.0117 0.0023 -0.0127 -0.0131 ( 50.96%) -0.7139* C 12 s( 35.71%)p 1.80( 64.19%)d 0.00( 0.11%) -0.0001 -0.5975 -0.0033 -0.0008 -0.0012 0.3320 -0.0230 -0.0035 -0.0024 -0.0242 0.0017 0.0007 0.0007 -0.7282 -0.0037 0.0123 -0.0017 0.0041 -0.0019 0.0081 0.0091 0.0005 -0.0011 -0.0143 0.0056 -0.0256 -0.0044 343. (0.02419) BD*( 1) C 2 - C 3 ( 48.75%) 0.6982* C 2 s( 31.09%)p 2.21( 68.83%)d 0.00( 0.09%) -0.0001 -0.5573 -0.0166 0.0038 -0.0000 0.3581 -0.0057 -0.0030 -0.0006 -0.6184 0.0180 0.0055 -0.0041 0.4209 0.0048 -0.0003 0.0035 0.0116 0.0043 -0.0070 -0.0030 0.0228 0.0009 0.0099 0.0031 0.0042 -0.0006 ( 51.25%) -0.7159* C 3 s( 28.18%)p 2.54( 71.70%)d 0.00( 0.12%) -0.0003 -0.5307 -0.0141 -0.0001 0.0001 -0.3102 -0.0006 0.0076 0.0038 0.6833 -0.0104 -0.0093 -0.0002 -0.3918 0.0047 0.0044 -0.0010 0.0170 -0.0009 -0.0095 -0.0009 0.0249 -0.0038 0.0112 0.0031 0.0053 -0.0005 344. (0.07666) BD*( 1) C 2 -Br 20 ( 54.10%) 0.7355* C 2 s( 13.58%)p 6.34( 86.15%)d 0.02( 0.27%) 0.0000 0.3667 -0.0336 -0.0137 -0.0006 -0.4667 -0.0070 0.0110 0.0035 -0.7642 -0.0147 0.0191 0.0050 -0.2416 -0.0242 0.0017 0.0011 0.0333 -0.0035 0.0121 -0.0027 0.0180 -0.0027 -0.0205 0.0024 -0.0255 0.0057 ( 45.90%) -0.6775*Br 20 s( 10.59%)p 8.42( 89.20%)d 0.02( 0.22%) 0.0000 0.0000 0.0003 0.3236 -0.0341 -0.0013 -0.0001 -0.0000 -0.0000 0.0000 0.0002 0.4717 -0.0212 -0.0013 0.0007 0.0003 -0.0000 0.0000 0.0002 0.7831 -0.0360 -0.0022 0.0007 0.0003 -0.0000 0.0000 0.0001 0.2333 -0.0106 -0.0003 0.0013 0.0001 0.0000 0.0000 0.0331 -0.0027 0.0007 0.0000 0.0086 -0.0009 0.0004 0.0001 0.0161 -0.0000 0.0006 -0.0001 -0.0181 0.0015 -0.0003 0.0000 -0.0199 0.0009 -0.0004 345. (0.02179) BD*( 1) C 2 - H 21 ( 39.06%) 0.6250* C 2 s( 23.39%)p 3.27( 76.51%)d 0.00( 0.10%) 0.0002 -0.4833 0.0054 -0.0156 0.0002 0.1593 -0.0062 0.0072 -0.0006 -0.0569 -0.0035 -0.0031 -0.0014 -0.8579 -0.0016 -0.0185 -0.0023 0.0014 -0.0012 0.0025 0.0048 -0.0057 0.0004 -0.0019 0.0008 -0.0294 -0.0100 ( 60.94%) -0.7807* H 21 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0046 -0.0002 -0.0027 -0.0008 0.0199 346. (0.00697) BD*( 1) C 3 - C 4 ( 48.64%) 0.6974* C 3 s( 28.58%)p 2.50( 71.34%)d 0.00( 0.08%) -0.0000 -0.5341 -0.0243 0.0003 -0.0003 0.7913 -0.0083 -0.0102 -0.0009 -0.1860 0.0189 0.0022 0.0010 -0.2280 -0.0128 0.0050 0.0001 0.0060 0.0012 0.0162 -0.0020 0.0010 -0.0042 -0.0189 -0.0010 0.0085 0.0010 ( 51.36%) -0.7167* C 4 s( 29.51%)p 2.39( 70.41%)d 0.00( 0.09%) -0.0003 -0.5428 -0.0210 -0.0032 -0.0000 -0.7844 0.0116 0.0147 0.0022 0.1931 0.0084 -0.0048 -0.0023 0.2255 -0.0113 -0.0029 0.0011 0.0119 -0.0010 0.0126 -0.0012 -0.0016 -0.0009 -0.0206 0.0012 0.0118 -0.0009 347. (0.01827) BD*( 1) C 3 - H 18 ( 39.63%) 0.6295* C 3 s( 21.24%)p 3.70( 78.65%)d 0.01( 0.11%) 0.0002 -0.4605 0.0186 -0.0002 0.0000 -0.5234 -0.0093 -0.0042 0.0010 -0.6940 -0.0032 -0.0095 -0.0023 -0.1742 -0.0155 -0.0018 -0.0009 -0.0255 -0.0031 -0.0122 0.0027 -0.0117 0.0010 0.0034 0.0016 0.0135 0.0002 ( 60.37%) -0.7770* H 18 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0023 -0.0001 0.0098 0.0130 0.0018 348. (0.01739) BD*( 1) C 3 - H 19 ( 39.58%) 0.6291* C 3 s( 22.10%)p 3.52( 77.80%)d 0.00( 0.10%) -0.0001 0.4698 -0.0167 0.0008 -0.0002 0.0368 0.0020 -0.0045 -0.0020 -0.1200 -0.0148 -0.0002 -0.0003 -0.8729 -0.0083 -0.0069 -0.0018 -0.0022 0.0028 -0.0023 -0.0015 0.0127 -0.0019 -0.0026 0.0012 0.0283 0.0043 ( 60.42%) -0.7773* H 19 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0025 0.0001 -0.0011 0.0020 0.0168 349. (0.00501) BD*( 1) C 4 - H 5 ( 39.89%) 0.6316* C 4 s( 23.25%)p 3.30( 76.65%)d 0.00( 0.09%) 0.0001 -0.4822 0.0047 -0.0008 -0.0001 0.2719 -0.0095 0.0040 -0.0001 -0.7250 -0.0073 -0.0055 -0.0004 0.4083 0.0091 0.0024 0.0004 0.0117 0.0006 -0.0046 -0.0028 0.0226 -0.0008 0.0157 0.0016 0.0046 -0.0002 ( 60.11%) -0.7753* H 5 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0002 -0.0002 -0.0062 0.0129 -0.0066 350. (0.00923) BD*( 1) C 4 - H 6 ( 39.28%) 0.6268* C 4 s( 23.97%)p 3.17( 75.93%)d 0.00( 0.10%) -0.0000 -0.4896 0.0063 0.0016 0.0001 0.5531 -0.0098 0.0023 0.0010 0.6437 0.0113 0.0000 0.0004 0.1969 0.0054 0.0010 0.0011 -0.0236 -0.0018 -0.0075 -0.0010 -0.0107 0.0012 0.0067 -0.0009 0.0141 -0.0009 ( 60.72%) -0.7792* H 6 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0016 -0.0001 -0.0107 -0.0118 -0.0031 351. (0.00811) BD*( 1) C 4 - H 7 ( 40.24%) 0.6343* C 4 s( 23.29%)p 3.29( 76.61%)d 0.00( 0.10%) 0.0000 -0.4825 0.0079 0.0016 0.0000 0.0496 -0.0170 0.0006 -0.0002 -0.1459 0.0049 -0.0008 -0.0008 -0.8614 -0.0037 -0.0027 -0.0007 0.0020 -0.0015 -0.0015 0.0026 -0.0084 -0.0002 -0.0009 0.0022 -0.0298 -0.0010 ( 59.76%) -0.7731* H 7 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0014 -0.0001 -0.0027 0.0033 0.0155 352. (0.01508) BD*( 1) C 8 - C 9 ( 49.67%) 0.7048* C 8 s( 35.82%)p 1.79( 64.08%)d 0.00( 0.10%) 0.0000 -0.5982 -0.0173 -0.0009 -0.0003 -0.7882 0.0214 0.0094 0.0003 0.1032 -0.0041 -0.0010 -0.0002 0.0819 0.0389 -0.0064 0.0011 0.0069 0.0007 0.0099 0.0016 -0.0001 -0.0010 -0.0276 -0.0027 -0.0008 0.0114 ( 50.33%) -0.7094* C 9 s( 35.69%)p 1.80( 64.19%)d 0.00( 0.11%) -0.0001 -0.5973 0.0105 0.0005 -0.0004 0.7820 -0.0119 0.0127 0.0017 -0.1019 -0.0001 -0.0018 -0.0003 -0.1337 0.0433 0.0031 0.0016 0.0085 0.0002 -0.0005 0.0043 0.0010 -0.0012 -0.0303 -0.0013 0.0029 0.0106 353. (0.01460) BD*( 1) C 8 - H 17 ( 39.67%) 0.6298* C 8 s( 28.08%)p 2.56( 71.88%)d 0.00( 0.04%) 0.0004 -0.5296 0.0170 0.0015 0.0014 0.3181 0.0121 -0.0011 -0.0019 -0.0151 -0.0027 -0.0002 -0.0001 -0.7856 -0.0078 -0.0013 0.0022 0.0011 -0.0010 0.0102 0.0080 -0.0009 -0.0002 -0.0044 0.0017 -0.0116 -0.0097 ( 60.33%) -0.7767* H 17 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0015 -0.0008 -0.0078 -0.0001 0.0195 354. (0.01617) BD*( 1) C 9 - C 10 ( 49.91%) 0.7065* C 9 s( 35.83%)p 1.79( 64.06%)d 0.00( 0.11%) -0.0001 -0.5984 0.0130 0.0003 0.0002 -0.3304 0.0449 0.0001 0.0014 0.0170 -0.0060 -0.0005 -0.0003 0.7273 -0.0026 0.0129 0.0015 0.0035 -0.0021 0.0081 0.0088 0.0011 -0.0013 -0.0137 0.0065 -0.0267 -0.0032 ( 50.09%) -0.7077* C 10 s( 35.73%)p 1.80( 64.16%)d 0.00( 0.11%) -0.0001 -0.5976 0.0118 0.0007 -0.0003 0.2759 0.0299 0.0091 0.0018 -0.0137 -0.0053 -0.0009 -0.0002 -0.7504 0.0334 -0.0089 -0.0004 0.0043 -0.0026 0.0155 0.0060 -0.0003 -0.0008 -0.0173 0.0084 -0.0209 -0.0048 355. (0.32464) BD*( 2) C 9 - C 10 ( 49.93%) 0.7066* C 9 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0012 -0.0012 -0.0005 -0.0002 -0.1344 -0.0023 0.0021 -0.0001 -0.9898 -0.0171 0.0159 -0.0015 -0.0369 -0.0008 0.0006 -0.0002 0.0043 -0.0016 0.0021 0.0009 0.0145 0.0066 0.0021 -0.0004 0.0010 0.0004 ( 50.07%) -0.7076* C 10 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0014 -0.0011 -0.0001 -0.0001 -0.1358 -0.0024 0.0023 -0.0002 -0.9897 -0.0184 0.0158 -0.0020 -0.0330 -0.0008 0.0009 0.0002 0.0134 0.0029 -0.0006 -0.0007 -0.0078 -0.0055 0.0037 0.0004 -0.0004 -0.0004 356. (0.01383) BD*( 1) C 9 - H 16 ( 39.58%) 0.6291* C 9 s( 28.35%)p 2.53( 71.60%)d 0.00( 0.04%) 0.0004 -0.5321 -0.0194 -0.0004 0.0002 -0.5081 -0.0093 0.0013 0.0010 0.0933 0.0015 -0.0001 -0.0002 -0.6700 -0.0134 0.0011 0.0015 0.0013 0.0011 -0.0157 -0.0098 0.0026 0.0018 -0.0030 -0.0025 -0.0072 -0.0045 ( 60.42%) -0.7773* H 16 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0006 -0.0010 0.0122 -0.0023 0.0164 357. (0.01633) BD*( 1) C 10 - C 11 ( 50.07%) 0.7076* C 10 s( 35.62%)p 1.80( 64.27%)d 0.00( 0.11%) 0.0000 0.5967 -0.0111 -0.0001 0.0004 -0.4632 -0.0199 -0.0112 -0.0018 0.0860 0.0015 0.0017 0.0002 -0.6469 0.0402 -0.0061 0.0003 -0.0065 0.0014 0.0176 0.0095 -0.0038 -0.0012 0.0213 -0.0061 0.0124 0.0011 ( 49.93%) -0.7066* C 11 s( 35.71%)p 1.80( 64.17%)d 0.00( 0.11%) 0.0001 0.5975 -0.0126 -0.0000 -0.0002 0.5089 -0.0437 -0.0030 -0.0012 -0.0848 0.0057 0.0007 0.0002 0.6111 0.0101 -0.0122 0.0018 -0.0051 0.0007 0.0148 0.0107 -0.0035 -0.0013 0.0165 -0.0037 0.0211 -0.0014 358. (0.01398) BD*( 1) C 10 - H 15 ( 39.61%) 0.6293* C 10 s( 28.52%)p 2.50( 71.43%)d 0.00( 0.04%) 0.0004 -0.5337 -0.0189 -0.0007 0.0007 -0.8297 -0.0156 0.0016 0.0019 0.1092 0.0019 -0.0002 -0.0003 0.1172 0.0020 -0.0002 -0.0003 0.0035 0.0022 0.0047 0.0026 -0.0008 -0.0004 -0.0134 -0.0084 0.0105 0.0062 ( 60.39%) -0.7771* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0003 -0.0010 0.0204 -0.0027 -0.0028 359. (0.01496) BD*( 1) C 11 - C 12 ( 50.31%) 0.7093* C 11 s( 35.89%)p 1.78( 63.99%)d 0.00( 0.11%) 0.0001 0.5990 -0.0112 -0.0010 0.0003 -0.7874 0.0220 0.0113 -0.0016 0.1029 -0.0040 -0.0014 0.0000 0.0844 0.0390 -0.0063 0.0022 -0.0077 -0.0005 -0.0102 -0.0012 0.0003 0.0008 0.0289 0.0019 -0.0001 -0.0115 ( 49.69%) -0.7049* C 12 s( 35.87%)p 1.78( 64.02%)d 0.00( 0.10%) 0.0000 0.5987 0.0183 -0.0000 0.0003 0.7812 -0.0107 -0.0092 0.0001 -0.1020 -0.0002 0.0011 0.0002 -0.1321 0.0425 -0.0029 0.0010 -0.0079 -0.0005 0.0015 -0.0043 -0.0008 0.0009 0.0288 0.0026 -0.0021 -0.0107 360. (0.31018) BD*( 2) C 11 - C 12 ( 49.73%) 0.7052* C 11 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0003 -0.0013 -0.0004 -0.0001 -0.1324 -0.0019 -0.0010 -0.0003 -0.9904 -0.0158 -0.0162 -0.0021 -0.0270 -0.0004 -0.0004 -0.0004 0.0104 0.0062 -0.0014 -0.0001 -0.0111 -0.0021 0.0042 0.0006 -0.0001 -0.0005 ( 50.27%) -0.7090* C 12 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0038 0.0032 -0.0005 -0.0001 -0.1307 -0.0006 -0.0044 -0.0006 -0.9908 -0.0101 -0.0167 -0.0028 -0.0236 0.0015 -0.0003 0.0002 -0.0118 -0.0075 -0.0014 -0.0004 -0.0088 0.0006 -0.0034 -0.0019 0.0023 -0.0015 361. (0.01396) BD*( 1) C 11 - H 14 ( 39.60%) 0.6292* C 11 s( 28.26%)p 2.54( 71.69%)d 0.00( 0.04%) -0.0004 0.5313 0.0197 0.0008 -0.0001 0.3164 0.0061 0.0009 -0.0005 -0.0211 -0.0000 0.0001 0.0001 -0.7849 -0.0153 -0.0017 0.0018 0.0005 0.0002 -0.0106 -0.0075 0.0006 0.0006 -0.0005 0.0003 0.0140 0.0087 ( 60.40%) -0.7772* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 0.0010 -0.0073 0.0005 0.0193 362. (0.01442) BD*( 1) C 12 - H 13 ( 39.43%) 0.6279* C 12 s( 28.28%)p 2.53( 71.68%)d 0.00( 0.04%) -0.0004 0.5315 -0.0171 -0.0009 -0.0014 -0.5099 -0.0128 0.0003 0.0021 0.0811 0.0037 -0.0006 -0.0003 -0.6709 -0.0046 -0.0017 0.0011 -0.0027 -0.0000 0.0124 0.0115 -0.0023 -0.0013 0.0076 0.0006 0.0059 0.0051 ( 60.57%) -0.7783* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0016 0.0007 0.0126 -0.0012 0.0166 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 ======================================================================================== 1. BD ( 1) C 1 - C 2 80.8 171.0 82.5 172.2 2.1 102.2 348.6 3.8 2. BD ( 1) C 1 - C 8 38.7 349.6 38.7 347.7 1.2 141.9 171.4 1.2 3. BD ( 2) C 1 - C 8 38.7 349.6 87.4 81.6 89.2 88.5 82.7 89.3 5. BD ( 1) C 2 - C 3 118.4 116.8 121.7 120.2 4.4 62.2 294.3 2.3 6. BD ( 1) C 2 -Br 20 103.7 238.7 106.6 238.7 2.8 -- -- -- 8. BD ( 1) C 3 - C 4 74.2 166.4 73.4 168.0 1.7 -- -- -- 13. BD ( 1) C 4 - H 7 10.2 109.6 9.6 103.0 1.3 -- -- -- 14. BD ( 1) C 8 - C 9 97.7 352.6 -- -- -- 83.8 172.4 1.6 16. BD ( 1) C 9 - C 10 157.7 357.1 159.0 358.0 1.4 23.6 176.4 1.3 17. BD ( 2) C 9 - C 10 157.7 357.1 87.9 82.3 90.1 91.9 262.2 89.9 19. BD ( 1) C 10 - C 11 141.8 170.0 140.5 169.8 1.3 -- -- -- 21. BD ( 1) C 11 - C 12 82.2 172.5 81.1 172.6 1.1 96.8 352.4 1.0 22. BD ( 2) C 11 - C 12 82.2 172.5 88.4 82.5 89.9 88.8 82.4 90.0 49. LP ( 2)Br 20 -- -- 15.6 247.5 -- -- -- -- 50. LP ( 3)Br 20 -- -- 88.6 151.1 -- -- -- -- 341. BD*( 2) C 1 - C 8 38.7 349.6 87.4 81.6 89.2 88.5 82.7 89.3 355. BD*( 2) C 9 - C 10 157.7 357.1 87.9 82.3 90.1 91.9 262.2 89.9 360. BD*( 2) C 11 - C 12 82.2 172.5 88.4 82.5 89.9 88.8 82.4 90.0 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 / 96. RY*( 2) C 3 1.01 1.62 0.036 1. BD ( 1) C 1 - C 2 /154. RY*( 1) C 8 1.67 1.95 0.051 1. BD ( 1) C 1 - C 2 /242. RY*( 1) C 12 1.24 1.97 0.044 1. BD ( 1) C 1 - C 2 /340. BD*( 1) C 1 - C 8 2.44 1.22 0.049 1. BD ( 1) C 1 - C 2 /342. BD*( 1) C 1 - C 12 2.75 1.22 0.052 1. BD ( 1) C 1 - C 2 /343. BD*( 1) C 2 - C 3 0.98 1.04 0.028 1. BD ( 1) C 1 - C 2 /346. BD*( 1) C 3 - C 4 1.67 1.04 0.037 1. BD ( 1) C 1 - C 2 /352. BD*( 1) C 8 - C 9 2.05 1.23 0.045 1. BD ( 1) C 1 - C 2 /359. BD*( 1) C 11 - C 12 1.97 1.24 0.044 2. BD ( 1) C 1 - C 8 / 73. RY*( 1) C 2 1.26 1.38 0.037 2. BD ( 1) C 1 - C 8 /176. RY*( 1) C 9 1.47 1.96 0.048 2. BD ( 1) C 1 - C 8 /177. RY*( 2) C 9 1.38 2.04 0.048 2. BD ( 1) C 1 - C 8 /242. RY*( 1) C 12 1.06 2.01 0.042 2. BD ( 1) C 1 - C 8 /339. BD*( 1) C 1 - C 2 2.66 1.12 0.049 2. BD ( 1) C 1 - C 8 /342. BD*( 1) C 1 - C 12 3.67 1.26 0.061 2. BD ( 1) C 1 - C 8 /343. BD*( 1) C 2 - C 3 1.09 1.07 0.031 2. BD ( 1) C 1 - C 8 /344. BD*( 1) C 2 -Br 20 0.94 0.73 0.024 2. BD ( 1) C 1 - C 8 /352. BD*( 1) C 8 - C 9 3.14 1.27 0.057 2. BD ( 1) C 1 - C 8 /353. BD*( 1) C 8 - H 17 1.07 1.12 0.031 2. BD ( 1) C 1 - C 8 /356. BD*( 1) C 9 - H 16 2.16 1.13 0.044 2. BD ( 1) C 1 - C 8 /362. BD*( 1) C 12 - H 13 2.56 1.13 0.048 3. BD ( 2) C 1 - C 8 /178. RY*( 3) C 9 1.18 0.70 0.028 3. BD ( 2) C 1 - C 8 /244. RY*( 3) C 12 0.56 1.32 0.027 3. BD ( 2) C 1 - C 8 /343. BD*( 1) C 2 - C 3 1.97 0.63 0.034 3. BD ( 2) C 1 - C 8 /344. BD*( 1) C 2 -Br 20 8.66 0.28 0.048 3. BD ( 2) C 1 - C 8 /355. BD*( 2) C 9 - C 10 20.09 0.28 0.068 3. BD ( 2) C 1 - C 8 /360. BD*( 2) C 11 - C 12 19.40 0.28 0.067 4. BD ( 1) C 1 - C 12 / 73. RY*( 1) C 2 1.53 1.38 0.041 4. BD ( 1) C 1 - C 12 /154. RY*( 1) C 8 1.12 1.99 0.042 4. BD ( 1) C 1 - C 12 /220. RY*( 1) C 11 1.48 1.94 0.048 4. BD ( 1) C 1 - C 12 /221. RY*( 2) C 11 1.40 2.05 0.048 4. BD ( 1) C 1 - C 12 /339. BD*( 1) C 1 - C 2 2.69 1.12 0.049 4. BD ( 1) C 1 - C 12 /340. BD*( 1) C 1 - C 8 3.61 1.26 0.060 4. BD ( 1) C 1 - C 12 /345. BD*( 1) C 2 - H 21 0.89 1.10 0.028 4. BD ( 1) C 1 - C 12 /353. BD*( 1) C 8 - H 17 2.55 1.12 0.048 4. BD ( 1) C 1 - C 12 /359. BD*( 1) C 11 - C 12 3.24 1.27 0.057 4. BD ( 1) C 1 - C 12 /361. BD*( 1) C 11 - H 14 2.22 1.13 0.045 4. BD ( 1) C 1 - C 12 /362. BD*( 1) C 12 - H 13 1.06 1.13 0.031 5. BD ( 1) C 2 - C 3 / 52. RY*( 2) C 1 1.96 1.57 0.050 5. BD ( 1) C 2 - C 3 /117. RY*( 1) C 4 1.05 1.38 0.034 5. BD ( 1) C 2 - C 3 /339. BD*( 1) C 1 - C 2 1.16 1.06 0.031 5. BD ( 1) C 2 - C 3 /340. BD*( 1) C 1 - C 8 1.95 1.20 0.043 5. BD ( 1) C 2 - C 3 /341. BD*( 2) C 1 - C 8 1.20 0.67 0.028 5. BD ( 1) C 2 - C 3 /346. BD*( 1) C 3 - C 4 0.81 1.02 0.026 5. BD ( 1) C 2 - C 3 /349. BD*( 1) C 4 - H 5 1.05 1.04 0.030 6. BD ( 1) C 2 -Br 20 / 53. RY*( 3) C 1 0.89 1.46 0.032 6. BD ( 1) C 2 -Br 20 / 95. RY*( 1) C 3 1.05 1.26 0.033 6. BD ( 1) C 2 -Br 20 /340. BD*( 1) C 1 - C 8 0.98 1.11 0.029 6. BD ( 1) C 2 -Br 20 /341. BD*( 2) C 1 - C 8 3.56 0.57 0.044 6. BD ( 1) C 2 -Br 20 /347. BD*( 1) C 3 - H 18 2.63 0.93 0.044 7. BD ( 1) C 2 - H 21 / 51. RY*( 1) C 1 0.62 1.72 0.029 7. BD ( 1) C 2 - H 21 / 53. RY*( 3) C 1 0.58 1.44 0.026 7. BD ( 1) C 2 - H 21 / 95. RY*( 1) C 3 0.51 1.24 0.022 7. BD ( 1) C 2 - H 21 / 96. RY*( 2) C 3 0.58 1.48 0.026 7. BD ( 1) C 2 - H 21 /342. BD*( 1) C 1 - C 12 4.91 1.08 0.065 7. BD ( 1) C 2 - H 21 /344. BD*( 1) C 2 -Br 20 1.08 0.55 0.022 7. BD ( 1) C 2 - H 21 /348. BD*( 1) C 3 - H 19 2.78 0.92 0.045 8. BD ( 1) C 3 - C 4 / 74. RY*( 2) C 2 0.81 1.27 0.029 8. BD ( 1) C 3 - C 4 /339. BD*( 1) C 1 - C 2 2.47 1.03 0.045 8. BD ( 1) C 3 - C 4 /343. BD*( 1) C 2 - C 3 0.96 0.99 0.028 9. BD ( 1) C 3 - H 18 / 73. RY*( 1) C 2 0.54 1.17 0.023 9. BD ( 1) C 3 - H 18 /344. BD*( 1) C 2 -Br 20 7.63 0.52 0.057 9. BD ( 1) C 3 - H 18 /350. BD*( 1) C 4 - H 6 2.79 0.90 0.045 10. BD ( 1) C 3 - H 19 / 75. RY*( 3) C 2 0.72 1.28 0.027 10. BD ( 1) C 3 - H 19 /345. BD*( 1) C 2 - H 21 3.22 0.90 0.048 10. BD ( 1) C 3 - H 19 /351. BD*( 1) C 4 - H 7 2.66 0.89 0.044 11. BD ( 1) C 4 - H 5 /343. BD*( 1) C 2 - C 3 3.28 0.87 0.048 12. BD ( 1) C 4 - H 6 / 97. RY*( 3) C 3 0.67 1.78 0.031 12. BD ( 1) C 4 - H 6 /347. BD*( 1) C 3 - H 18 2.64 0.88 0.043 13. BD ( 1) C 4 - H 7 / 95. RY*( 1) C 3 0.57 1.21 0.024 13. BD ( 1) C 4 - H 7 /348. BD*( 1) C 3 - H 19 2.83 0.89 0.045 14. BD ( 1) C 8 - C 9 / 51. RY*( 1) C 1 0.83 1.90 0.035 14. BD ( 1) C 8 - C 9 / 52. RY*( 2) C 1 1.02 1.63 0.037 14. BD ( 1) C 8 - C 9 / 53. RY*( 3) C 1 1.04 1.62 0.037 14. BD ( 1) C 8 - C 9 /198. RY*( 1) C 10 1.21 1.98 0.044 14. BD ( 1) C 8 - C 9 /199. RY*( 2) C 10 1.33 2.06 0.047 14. BD ( 1) C 8 - C 9 /339. BD*( 1) C 1 - C 2 3.78 1.12 0.058 14. BD ( 1) C 8 - C 9 /340. BD*( 1) C 1 - C 8 3.56 1.26 0.060 14. BD ( 1) C 8 - C 9 /353. BD*( 1) C 8 - H 17 1.03 1.13 0.030 14. BD ( 1) C 8 - C 9 /354. BD*( 1) C 9 - C 10 2.75 1.27 0.053 14. BD ( 1) C 8 - C 9 /356. BD*( 1) C 9 - H 16 0.96 1.13 0.030 14. BD ( 1) C 8 - C 9 /358. BD*( 1) C 10 - H 15 2.48 1.13 0.047 15. BD ( 1) C 8 - H 17 / 51. RY*( 1) C 1 1.82 1.71 0.050 15. BD ( 1) C 8 - H 17 / 54. RY*( 4) C 1 0.56 2.71 0.035 15. BD ( 1) C 8 - H 17 / 56. RY*( 6) C 1 0.55 2.16 0.031 15. BD ( 1) C 8 - H 17 /176. RY*( 1) C 9 1.27 1.78 0.043 15. BD ( 1) C 8 - H 17 /340. BD*( 1) C 1 - C 8 0.81 1.08 0.026 15. BD ( 1) C 8 - H 17 /342. BD*( 1) C 1 - C 12 4.73 1.08 0.064 15. BD ( 1) C 8 - H 17 /352. BD*( 1) C 8 - C 9 0.67 1.09 0.024 15. BD ( 1) C 8 - H 17 /354. BD*( 1) C 9 - C 10 3.68 1.09 0.057 16. BD ( 1) C 9 - C 10 /154. RY*( 1) C 8 0.93 1.99 0.039 16. BD ( 1) C 9 - C 10 /155. RY*( 2) C 8 1.73 1.77 0.050 16. BD ( 1) C 9 - C 10 /220. RY*( 1) C 11 1.27 1.95 0.045 16. BD ( 1) C 9 - C 10 /221. RY*( 2) C 11 1.29 2.05 0.046 16. BD ( 1) C 9 - C 10 /352. BD*( 1) C 8 - C 9 2.81 1.27 0.053 16. BD ( 1) C 9 - C 10 /353. BD*( 1) C 8 - H 17 2.59 1.13 0.048 16. BD ( 1) C 9 - C 10 /356. BD*( 1) C 9 - H 16 1.00 1.13 0.030 16. BD ( 1) C 9 - C 10 /357. BD*( 1) C 10 - C 11 2.71 1.27 0.052 16. BD ( 1) C 9 - C 10 /358. BD*( 1) C 10 - H 15 0.98 1.14 0.030 16. BD ( 1) C 9 - C 10 /361. BD*( 1) C 11 - H 14 2.49 1.13 0.048 17. BD ( 2) C 9 - C 10 /157. RY*( 4) C 8 0.62 0.88 0.023 17. BD ( 2) C 9 - C 10 /222. RY*( 3) C 11 1.04 0.74 0.027 17. BD ( 2) C 9 - C 10 /341. BD*( 2) C 1 - C 8 20.26 0.28 0.068 17. BD ( 2) C 9 - C 10 /360. BD*( 2) C 11 - C 12 19.70 0.28 0.067 18. BD ( 1) C 9 - H 16 /154. RY*( 1) C 8 1.54 1.81 0.047 18. BD ( 1) C 9 - H 16 /158. RY*( 5) C 8 0.66 1.99 0.032 18. BD ( 1) C 9 - H 16 /198. RY*( 1) C 10 1.45 1.80 0.046 18. BD ( 1) C 9 - H 16 /340. BD*( 1) C 1 - C 8 3.94 1.08 0.058 18. BD ( 1) C 9 - H 16 /352. BD*( 1) C 8 - C 9 0.60 1.09 0.023 18. BD ( 1) C 9 - H 16 /354. BD*( 1) C 9 - C 10 0.60 1.09 0.023 18. BD ( 1) C 9 - H 16 /357. BD*( 1) C 10 - C 11 3.76 1.09 0.057 19. BD ( 1) C 10 - C 11 /176. RY*( 1) C 9 1.28 1.96 0.045 19. BD ( 1) C 10 - C 11 /177. RY*( 2) C 9 1.33 2.04 0.047 19. BD ( 1) C 10 - C 11 /242. RY*( 1) C 12 0.99 2.01 0.040 19. BD ( 1) C 10 - C 11 /243. RY*( 2) C 12 1.84 1.89 0.053 19. BD ( 1) C 10 - C 11 /354. BD*( 1) C 9 - C 10 2.72 1.27 0.053 19. BD ( 1) C 10 - C 11 /356. BD*( 1) C 9 - H 16 2.56 1.13 0.048 19. BD ( 1) C 10 - C 11 /358. BD*( 1) C 10 - H 15 0.94 1.13 0.029 19. BD ( 1) C 10 - C 11 /359. BD*( 1) C 11 - C 12 2.81 1.27 0.053 19. BD ( 1) C 10 - C 11 /361. BD*( 1) C 11 - H 14 0.96 1.13 0.029 19. BD ( 1) C 10 - C 11 /362. BD*( 1) C 12 - H 13 2.55 1.13 0.048 20. BD ( 1) C 10 - H 15 /176. RY*( 1) C 9 1.51 1.78 0.046 20. BD ( 1) C 10 - H 15 /220. RY*( 1) C 11 1.53 1.77 0.047 20. BD ( 1) C 10 - H 15 /352. BD*( 1) C 8 - C 9 3.82 1.09 0.058 20. BD ( 1) C 10 - H 15 /354. BD*( 1) C 9 - C 10 0.61 1.09 0.023 20. BD ( 1) C 10 - H 15 /357. BD*( 1) C 10 - C 11 0.58 1.09 0.022 20. BD ( 1) C 10 - H 15 /359. BD*( 1) C 11 - C 12 3.85 1.09 0.058 21. BD ( 1) C 11 - C 12 / 51. RY*( 1) C 1 1.77 1.90 0.052 21. BD ( 1) C 11 - C 12 /198. RY*( 1) C 10 1.18 1.98 0.043 21. BD ( 1) C 11 - C 12 /199. RY*( 2) C 10 1.30 2.06 0.046 21. BD ( 1) C 11 - C 12 /339. BD*( 1) C 1 - C 2 3.82 1.12 0.059 21. BD ( 1) C 11 - C 12 /342. BD*( 1) C 1 - C 12 3.64 1.26 0.061 21. BD ( 1) C 11 - C 12 /357. BD*( 1) C 10 - C 11 2.74 1.27 0.053 21. BD ( 1) C 11 - C 12 /358. BD*( 1) C 10 - H 15 2.42 1.14 0.047 21. BD ( 1) C 11 - C 12 /361. BD*( 1) C 11 - H 14 0.98 1.13 0.030 21. BD ( 1) C 11 - C 12 /362. BD*( 1) C 12 - H 13 1.08 1.14 0.031 22. BD ( 2) C 11 - C 12 /200. RY*( 3) C 10 1.20 0.70 0.028 22. BD ( 2) C 11 - C 12 /341. BD*( 2) C 1 - C 8 20.79 0.28 0.069 22. BD ( 2) C 11 - C 12 /355. BD*( 2) C 9 - C 10 20.26 0.28 0.068 23. BD ( 1) C 11 - H 14 /198. RY*( 1) C 10 1.43 1.80 0.045 23. BD ( 1) C 11 - H 14 /242. RY*( 1) C 12 1.59 1.83 0.048 23. BD ( 1) C 11 - H 14 /246. RY*( 5) C 12 0.66 2.37 0.036 23. BD ( 1) C 11 - H 14 /342. BD*( 1) C 1 - C 12 3.99 1.08 0.059 23. BD ( 1) C 11 - H 14 /354. BD*( 1) C 9 - C 10 3.74 1.09 0.057 23. BD ( 1) C 11 - H 14 /357. BD*( 1) C 10 - C 11 0.56 1.08 0.022 23. BD ( 1) C 11 - H 14 /359. BD*( 1) C 11 - C 12 0.60 1.09 0.023 23. BD ( 1) C 11 - H 14 /362. BD*( 1) C 12 - H 13 0.51 0.95 0.020 24. BD ( 1) C 12 - H 13 / 51. RY*( 1) C 1 1.65 1.71 0.048 24. BD ( 1) C 12 - H 13 / 54. RY*( 4) C 1 0.62 2.71 0.037 24. BD ( 1) C 12 - H 13 /220. RY*( 1) C 11 1.28 1.77 0.043 24. BD ( 1) C 12 - H 13 /340. BD*( 1) C 1 - C 8 4.64 1.08 0.063 24. BD ( 1) C 12 - H 13 /342. BD*( 1) C 1 - C 12 0.85 1.08 0.027 24. BD ( 1) C 12 - H 13 /357. BD*( 1) C 10 - C 11 3.80 1.08 0.057 24. BD ( 1) C 12 - H 13 /359. BD*( 1) C 11 - C 12 0.72 1.09 0.025 24. BD ( 1) C 12 - H 13 /361. BD*( 1) C 11 - H 14 0.52 0.95 0.020 25. CR ( 1) C 1 / 74. RY*( 2) C 2 1.38 10.70 0.109 25. CR ( 1) C 1 /155. RY*( 2) C 8 1.47 11.11 0.114 25. CR ( 1) C 1 /243. RY*( 2) C 12 1.32 11.23 0.109 25. CR ( 1) C 1 /352. BD*( 1) C 8 - C 9 0.68 10.61 0.076 25. CR ( 1) C 1 /359. BD*( 1) C 11 - C 12 0.65 10.61 0.075 26. CR ( 1) C 2 / 51. RY*( 1) C 1 1.07 11.30 0.098 26. CR ( 1) C 2 / 98. RY*( 4) C 3 0.81 11.17 0.085 26. CR ( 1) C 2 /340. BD*( 1) C 1 - C 8 0.56 10.67 0.070 26. CR ( 1) C 2 /342. BD*( 1) C 1 - C 12 0.76 10.66 0.081 26. CR ( 1) C 2 /344. BD*( 1) C 2 -Br 20 2.17 10.13 0.135 27. CR ( 1) C 3 / 73. RY*( 1) C 2 0.53 10.72 0.068 27. CR ( 1) C 3 / 75. RY*( 3) C 2 0.64 10.82 0.074 27. CR ( 1) C 3 /120. RY*( 4) C 4 0.74 10.83 0.080 28. CR ( 1) C 4 / 96. RY*( 2) C 3 0.56 10.98 0.070 28. CR ( 1) C 4 / 97. RY*( 3) C 3 0.59 11.31 0.073 28. CR ( 1) C 4 /144. RY*( 1) H 6 0.51 10.92 0.067 29. CR ( 1) C 8 / 51. RY*( 1) C 1 1.17 11.23 0.102 29. CR ( 1) C 8 / 52. RY*( 2) C 1 0.72 10.96 0.080 29. CR ( 1) C 8 /177. RY*( 2) C 9 1.56 11.37 0.119 29. CR ( 1) C 8 /339. BD*( 1) C 1 - C 2 0.88 10.45 0.086 29. CR ( 1) C 8 /342. BD*( 1) C 1 - C 12 0.88 10.59 0.087 29. CR ( 1) C 8 /354. BD*( 1) C 9 - C 10 0.72 10.60 0.078 30. CR ( 1) C 9 /155. RY*( 2) C 8 1.16 11.10 0.101 30. CR ( 1) C 9 /199. RY*( 2) C 10 1.52 11.39 0.117 30. CR ( 1) C 9 /340. BD*( 1) C 1 - C 8 0.79 10.60 0.082 30. CR ( 1) C 9 /357. BD*( 1) C 10 - C 11 0.69 10.60 0.077 31. CR ( 1) C 10 /177. RY*( 2) C 9 1.44 11.37 0.114 31. CR ( 1) C 10 /221. RY*( 2) C 11 1.37 11.39 0.111 31. CR ( 1) C 10 /352. BD*( 1) C 8 - C 9 0.72 10.60 0.078 31. CR ( 1) C 10 /359. BD*( 1) C 11 - C 12 0.73 10.61 0.079 32. CR ( 1) C 11 /199. RY*( 2) C 10 1.46 11.39 0.115 32. CR ( 1) C 11 /243. RY*( 2) C 12 1.11 11.23 0.100 32. CR ( 1) C 11 /342. BD*( 1) C 1 - C 12 0.79 10.59 0.082 32. CR ( 1) C 11 /354. BD*( 1) C 9 - C 10 0.69 10.61 0.077 33. CR ( 1) C 12 / 52. RY*( 2) C 1 1.30 10.96 0.107 33. CR ( 1) C 12 / 53. RY*( 3) C 1 0.69 10.94 0.077 33. CR ( 1) C 12 /221. RY*( 2) C 11 1.62 11.38 0.121 33. CR ( 1) C 12 /339. BD*( 1) C 1 - C 2 0.86 10.45 0.085 33. CR ( 1) C 12 /340. BD*( 1) C 1 - C 8 0.83 10.59 0.084 33. CR ( 1) C 12 /357. BD*( 1) C 10 - C 11 0.74 10.60 0.079 36. CR ( 3)Br 20 / 75. RY*( 3) C 2 0.66 12.23 0.080 48. LP ( 1)Br 20 / 75. RY*( 3) C 2 0.71 1.74 0.031 49. LP ( 2)Br 20 /343. BD*( 1) C 2 - C 3 1.09 0.66 0.024 49. LP ( 2)Br 20 /345. BD*( 1) C 2 - H 21 2.21 0.69 0.035 50. LP ( 3)Br 20 /339. BD*( 1) C 1 - C 2 1.98 0.71 0.033 50. LP ( 3)Br 20 /341. BD*( 2) C 1 - C 8 0.89 0.31 0.016 50. LP ( 3)Br 20 /343. BD*( 1) C 2 - C 3 1.09 0.66 0.024 341. BD*( 2) C 1 - C 8 /157. RY*( 4) C 8 2.37 0.59 0.079 341. BD*( 2) C 1 - C 8 /343. BD*( 1) C 2 - C 3 0.81 0.34 0.034 355. BD*( 2) C 9 - C 10 /178. RY*( 3) C 9 2.33 0.42 0.069 355. BD*( 2) C 9 - C 10 /190. RY*( 15) C 9 0.65 0.46 0.038 355. BD*( 2) C 9 - C 10 /200. RY*( 3) C 10 2.40 0.41 0.070 355. BD*( 2) C 9 - C 10 /218. RY*( 21) C 10 0.55 0.41 0.033 360. BD*( 2) C 11 - C 12 /222. RY*( 3) C 11 2.15 0.45 0.071 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H11Br) 1. BD ( 1) C 1 - C 2 1.97759 -0.66546 342(g),340(g),352(v),359(v) 154(v),346(v),242(v),96(v) 343(g) 2. BD ( 1) C 1 - C 8 1.97069 -0.70162 342(g),352(g),339(g),362(v) 356(v),176(v),177(v),73(v) 343(v),242(v),353(g),344(v) 3. BD ( 2) C 1 - C 8 1.65130 -0.25808 355(v),360(v),344(v),343(v) 178(v),244(v) 4. BD ( 1) C 1 - C 12 1.97151 -0.69980 340(g),359(g),339(g),353(v) 361(v),73(v),220(v),221(v) 154(v),362(g),345(v) 5. BD ( 1) C 2 - C 3 1.98126 -0.64384 52(v),340(v),341(v),339(g) 117(v),349(v),346(g) 6. BD ( 1) C 2 -Br 20 1.96981 -0.54623 341(v),347(v),95(v),340(v) 53(v) 7. BD ( 1) C 2 - H 21 1.97615 -0.52533 342(v),348(v),344(g),51(v) 53(v),96(v),95(v) 8. BD ( 1) C 3 - C 4 1.98817 -0.61636 339(v),343(g),74(v) 9. BD ( 1) C 3 - H 18 1.95914 -0.49570 344(v),350(v),73(v) 10. BD ( 1) C 3 - H 19 1.97572 -0.50123 345(v),351(v),75(v) 11. BD ( 1) C 4 - H 5 1.98761 -0.49973 343(v) 12. BD ( 1) C 4 - H 6 1.98827 -0.49898 347(v),97(v) 13. BD ( 1) C 4 - H 7 1.98875 -0.50076 348(v),95(v) 14. BD ( 1) C 8 - C 9 1.97761 -0.70419 339(v),340(g),354(g),358(v) 199(v),198(v),53(v),52(v) 353(g),356(g),51(v) 15. BD ( 1) C 8 - H 17 1.97836 -0.52222 342(v),354(v),51(v),176(v) 340(g),352(g),54(v),56(v) 16. BD ( 1) C 9 - C 10 1.97878 -0.70522 352(g),357(g),353(v),361(v) 155(v),221(v),220(v),356(g) 358(g),154(v) 17. BD ( 2) C 9 - C 10 1.66372 -0.25774 341(v),360(v),222(v),157(v) 18. BD ( 1) C 9 - H 16 1.97913 -0.52164 340(v),357(v),154(v),198(v) 158(v),354(g),352(g) 19. BD ( 1) C 10 - C 11 1.97888 -0.70293 359(g),354(g),356(v),362(v) 243(v),177(v),176(v),242(v) 361(g),358(g) 20. BD ( 1) C 10 - H 15 1.97949 -0.52213 359(v),352(v),220(v),176(v) 354(g),357(g) 21. BD ( 1) C 11 - C 12 1.97814 -0.70528 339(v),342(g),357(g),358(v) 51(v),199(v),198(v),362(g) 361(g) 22. BD ( 2) C 11 - C 12 1.66803 -0.25764 341(v),355(v),200(v) 23. BD ( 1) C 11 - H 14 1.97930 -0.52065 342(v),354(v),242(v),198(v) 246(v),359(g),357(g),362(v) 24. BD ( 1) C 12 - H 13 1.97771 -0.52068 340(v),357(v),51(v),220(v) 342(g),359(g),54(v),361(v) 25. CR ( 1) C 1 1.99893 -10.04331 155(v),74(v),243(v),352(v) 359(v) 26. CR ( 1) C 2 1.99893 -10.10693 344(g),51(v),98(v),342(v) 340(v) 27. CR ( 1) C 3 1.99920 -10.04165 120(v),75(v),73(v) 28. CR ( 1) C 4 1.99936 -10.02417 97(v),96(v),144(v) 29. CR ( 1) C 8 1.99904 -10.03494 177(v),51(v),339(v),342(v) 52(v),354(v) 30. CR ( 1) C 9 1.99915 -10.03645 199(v),155(v),340(v),357(v) 31. CR ( 1) C 10 1.99915 -10.03661 177(v),221(v),359(v),352(v) 32. CR ( 1) C 11 1.99916 -10.03663 199(v),243(v),342(v),354(v) 33. CR ( 1) C 12 1.99903 -10.03316 221(v),52(v),339(v),340(v) 357(v),53(v) 34. CR ( 1)Br 20 2.00000 -481.43920 35. CR ( 2)Br 20 2.00000 -60.68024 36. CR ( 3)Br 20 1.99986 -11.45131 75(v) 37. CR ( 4)Br 20 2.00000 -56.03594 38. CR ( 5)Br 20 1.99997 -6.71734 39. CR ( 6)Br 20 2.00000 -56.03753 40. CR ( 7)Br 20 1.99994 -6.72150 41. CR ( 8)Br 20 2.00000 -56.03529 42. CR ( 9)Br 20 1.99998 -6.71573 43. CR ( 10)Br 20 1.99986 -2.60664 44. CR ( 11)Br 20 1.99995 -2.60084 45. CR ( 12)Br 20 1.99993 -2.60500 46. CR ( 13)Br 20 1.99992 -2.60670 47. CR ( 14)Br 20 1.99993 -2.60165 48. LP ( 1)Br 20 1.99675 -0.95616 75(v) 49. LP ( 2)Br 20 1.98141 -0.28626 345(v),343(v) 50. LP ( 3)Br 20 1.97598 -0.28797 339(v),343(v),341(r) 51. RY*( 1) C 1 0.00755 1.19112 52. RY*( 2) C 1 0.00470 0.92343 53. RY*( 3) C 1 0.00360 0.91180 54. RY*( 4) C 1 0.00138 2.18580 55. RY*( 5) C 1 0.00091 1.80024 56. RY*( 6) C 1 0.00064 1.64021 57. RY*( 7) C 1 0.00051 1.87088 58. RY*( 8) C 1 0.00046 2.32940 59. RY*( 9) C 1 0.00028 1.92785 60. RY*( 10) C 1 0.00016 1.67847 61. RY*( 11) C 1 0.00012 3.15175 62. RY*( 12) C 1 0.00009 3.62268 63. RY*( 13) C 1 0.00007 2.82591 64. RY*( 14) C 1 0.00005 1.64966 65. RY*( 15) C 1 0.00004 2.36694 66. RY*( 16) C 1 0.00003 3.47783 67. RY*( 17) C 1 0.00003 1.76775 68. RY*( 18) C 1 0.00001 2.66593 69. RY*( 19) C 1 0.00000 18.64950 70. RY*( 20) C 1 0.00000 3.41829 71. RY*( 21) C 1 0.00001 2.87674 72. RY*( 22) C 1 0.00000 1.65314 73. RY*( 1) C 2 0.00721 0.67550 74. RY*( 2) C 2 0.00487 0.65857 75. RY*( 3) C 2 0.00319 0.78041 76. RY*( 4) C 2 0.00201 1.13992 77. RY*( 5) C 2 0.00107 1.15752 78. RY*( 6) C 2 0.00057 1.14823 79. RY*( 7) C 2 0.00042 1.49162 80. RY*( 8) C 2 0.00032 1.34056 81. RY*( 9) C 2 0.00025 1.55755 82. RY*( 10) C 2 0.00018 1.62982 83. RY*( 11) C 2 0.00014 1.70170 84. RY*( 12) C 2 0.00011 1.75786 85. RY*( 13) C 2 0.00008 1.74957 86. RY*( 14) C 2 0.00005 2.54227 87. RY*( 15) C 2 0.00003 2.68269 88. RY*( 16) C 2 0.00001 3.47113 89. RY*( 17) C 2 0.00001 3.61214 90. RY*( 18) C 2 0.00002 2.79232 91. RY*( 19) C 2 0.00001 2.36037 92. RY*( 20) C 2 0.00000 21.93580 93. RY*( 21) C 2 0.00000 3.32497 94. RY*( 22) C 2 0.00000 3.30219 95. RY*( 1) C 3 0.00402 0.71404 96. RY*( 2) C 3 0.00284 0.95285 97. RY*( 3) C 3 0.00106 1.28251 98. RY*( 4) C 3 0.00065 1.06419 99. RY*( 5) C 3 0.00056 1.18181 100. RY*( 6) C 3 0.00040 1.43843 101. RY*( 7) C 3 0.00027 1.89334 102. RY*( 8) C 3 0.00017 1.34568 103. RY*( 9) C 3 0.00015 1.73974 104. RY*( 10) C 3 0.00011 1.74995 105. RY*( 11) C 3 0.00006 2.09365 106. RY*( 12) C 3 0.00004 1.81288 107. RY*( 13) C 3 0.00004 1.67040 108. RY*( 14) C 3 0.00000 22.98383 109. RY*( 15) C 3 0.00001 1.41535 110. RY*( 16) C 3 0.00000 1.92672 111. RY*( 17) C 3 0.00001 2.03920 112. RY*( 18) C 3 0.00000 3.10937 113. RY*( 19) C 3 0.00000 2.77942 114. RY*( 20) C 3 0.00001 2.65366 115. RY*( 21) C 3 0.00001 2.72063 116. RY*( 22) C 3 0.00000 3.14040 117. RY*( 1) C 4 0.00286 0.73528 118. RY*( 2) C 4 0.00098 1.01413 119. RY*( 3) C 4 0.00057 1.18372 120. RY*( 4) C 4 0.00027 0.79181 121. RY*( 5) C 4 0.00020 1.16079 122. RY*( 6) C 4 0.00008 1.00487 123. RY*( 7) C 4 0.00009 1.03287 124. RY*( 8) C 4 0.00003 1.20446 125. RY*( 9) C 4 0.00000 3.14935 126. RY*( 10) C 4 0.00001 1.29769 127. RY*( 11) C 4 0.00000 1.61264 128. RY*( 12) C 4 0.00000 2.95291 129. RY*( 13) C 4 0.00000 1.68337 130. RY*( 14) C 4 0.00001 2.07557 131. RY*( 15) C 4 0.00000 2.78595 132. RY*( 16) C 4 0.00000 23.25724 133. RY*( 17) C 4 0.00000 1.73148 134. RY*( 18) C 4 0.00000 2.79059 135. RY*( 19) C 4 0.00001 1.09498 136. RY*( 20) C 4 0.00000 2.96129 137. RY*( 21) C 4 0.00000 1.77392 138. RY*( 22) C 4 0.00001 2.93673 139. RY*( 1) H 5 0.00061 0.83807 140. RY*( 2) H 5 0.00013 2.04239 141. RY*( 3) H 5 0.00011 1.95732 142. RY*( 4) H 5 0.00006 2.14947 143. RY*( 5) H 5 0.00002 2.64278 144. RY*( 1) H 6 0.00093 0.89743 145. RY*( 2) H 6 0.00014 1.99154 146. RY*( 3) H 6 0.00013 2.05828 147. RY*( 4) H 6 0.00008 2.04159 148. RY*( 5) H 6 0.00004 2.68675 149. RY*( 1) H 7 0.00106 0.77907 150. RY*( 2) H 7 0.00014 2.01594 151. RY*( 3) H 7 0.00011 1.98673 152. RY*( 4) H 7 0.00006 2.15326 153. RY*( 5) H 7 0.00004 2.70362 154. RY*( 1) C 8 0.00638 1.28730 155. RY*( 2) C 8 0.00226 1.06734 156. RY*( 3) C 8 0.00126 1.62266 157. RY*( 4) C 8 0.00110 0.61727 158. RY*( 5) C 8 0.00064 1.46611 159. RY*( 6) C 8 0.00041 2.62302 160. RY*( 7) C 8 0.00032 1.62002 161. RY*( 8) C 8 0.00020 1.89963 162. RY*( 9) C 8 0.00014 1.48334 163. RY*( 10) C 8 0.00007 2.05433 164. RY*( 11) C 8 0.00008 1.77148 165. RY*( 12) C 8 0.00004 3.20338 166. RY*( 13) C 8 0.00002 1.60104 167. RY*( 14) C 8 0.00002 2.69988 168. RY*( 15) C 8 0.00002 1.29811 169. RY*( 16) C 8 0.00001 3.10810 170. RY*( 17) C 8 0.00002 3.46442 171. RY*( 18) C 8 0.00000 3.24249 172. RY*( 19) C 8 0.00000 2.13276 173. RY*( 20) C 8 0.00000 3.29797 174. RY*( 21) C 8 0.00001 2.20628 175. RY*( 22) C 8 0.00000 18.77964 176. RY*( 1) C 9 0.00651 1.25380 177. RY*( 2) C 9 0.00218 1.33520 178. RY*( 3) C 9 0.00095 0.44239 179. RY*( 4) C 9 0.00075 1.73935 180. RY*( 5) C 9 0.00055 1.74185 181. RY*( 6) C 9 0.00038 3.01562 182. RY*( 7) C 9 0.00021 2.04414 183. RY*( 8) C 9 0.00012 1.98105 184. RY*( 9) C 9 0.00008 1.66198 185. RY*( 10) C 9 0.00007 2.13413 186. RY*( 11) C 9 0.00004 2.80211 187. RY*( 12) C 9 0.00001 2.83681 188. RY*( 13) C 9 0.00001 1.25938 189. RY*( 14) C 9 0.00000 1.73830 190. RY*( 15) C 9 0.00000 0.48444 191. RY*( 16) C 9 0.00001 2.35374 192. RY*( 17) C 9 0.00000 2.10122 193. RY*( 18) C 9 0.00000 2.39271 194. RY*( 19) C 9 0.00001 3.05060 195. RY*( 20) C 9 0.00000 3.10576 196. RY*( 21) C 9 0.00000 2.78697 197. RY*( 22) C 9 0.00000 19.62683 198. RY*( 1) C 10 0.00630 1.27469 199. RY*( 2) C 10 0.00217 1.35452 200. RY*( 3) C 10 0.00101 0.43896 201. RY*( 4) C 10 0.00080 1.77254 202. RY*( 5) C 10 0.00068 1.36313 203. RY*( 6) C 10 0.00036 3.02031 204. RY*( 7) C 10 0.00018 2.04808 205. RY*( 8) C 10 0.00013 1.41570 206. RY*( 9) C 10 0.00007 2.51124 207. RY*( 10) C 10 0.00005 2.47730 208. RY*( 11) C 10 0.00002 2.96388 209. RY*( 12) C 10 0.00003 2.82033 210. RY*( 13) C 10 0.00000 1.30784 211. RY*( 14) C 10 0.00000 2.95607 212. RY*( 15) C 10 0.00000 2.78510 213. RY*( 16) C 10 0.00000 2.17461 214. RY*( 17) C 10 0.00000 2.56182 215. RY*( 18) C 10 0.00000 1.45892 216. RY*( 19) C 10 0.00000 18.50920 217. RY*( 20) C 10 0.00000 3.37327 218. RY*( 21) C 10 0.00000 0.43148 219. RY*( 22) C 10 0.00000 2.87368 220. RY*( 1) C 11 0.00660 1.24491 221. RY*( 2) C 11 0.00218 1.34873 222. RY*( 3) C 11 0.00092 0.47857 223. RY*( 4) C 11 0.00075 1.78701 224. RY*( 5) C 11 0.00056 1.75739 225. RY*( 6) C 11 0.00038 2.92872 226. RY*( 7) C 11 0.00021 2.01619 227. RY*( 8) C 11 0.00012 1.89907 228. RY*( 9) C 11 0.00009 1.31483 229. RY*( 10) C 11 0.00004 2.82902 230. RY*( 11) C 11 0.00005 2.61465 231. RY*( 12) C 11 0.00002 1.83968 232. RY*( 13) C 11 0.00000 2.82557 233. RY*( 14) C 11 0.00001 1.81629 234. RY*( 15) C 11 0.00000 20.00025 235. RY*( 16) C 11 0.00001 0.66817 236. RY*( 17) C 11 0.00001 1.82870 237. RY*( 18) C 11 0.00000 2.96672 238. RY*( 19) C 11 0.00000 2.15662 239. RY*( 20) C 11 0.00000 3.15454 240. RY*( 21) C 11 0.00000 1.56560 241. RY*( 22) C 11 0.00001 2.86077 242. RY*( 1) C 12 0.00607 1.30556 243. RY*( 2) C 12 0.00267 1.19080 244. RY*( 3) C 12 0.00104 1.06365 245. RY*( 4) C 12 0.00092 1.13116 246. RY*( 5) C 12 0.00061 1.85085 247. RY*( 6) C 12 0.00040 2.38519 248. RY*( 7) C 12 0.00037 1.56985 249. RY*( 8) C 12 0.00022 0.96741 250. RY*( 9) C 12 0.00017 1.87505 251. RY*( 10) C 12 0.00011 2.28148 252. RY*( 11) C 12 0.00007 1.78188 253. RY*( 12) C 12 0.00005 2.56818 254. RY*( 13) C 12 0.00003 2.50520 255. RY*( 14) C 12 0.00002 2.43283 256. RY*( 15) C 12 0.00002 2.69039 257. RY*( 16) C 12 0.00001 3.13239 258. RY*( 17) C 12 0.00001 1.48776 259. RY*( 18) C 12 0.00001 2.56175 260. RY*( 19) C 12 0.00000 2.71851 261. RY*( 20) C 12 0.00000 3.43343 262. RY*( 21) C 12 0.00000 2.48375 263. RY*( 22) C 12 0.00000 19.41070 264. RY*( 1) H 13 0.00104 1.32950 265. RY*( 2) H 13 0.00021 1.94226 266. RY*( 3) H 13 0.00015 2.12983 267. RY*( 4) H 13 0.00005 2.66313 268. RY*( 5) H 13 0.00005 2.54638 269. RY*( 1) H 14 0.00058 1.15007 270. RY*( 2) H 14 0.00020 1.91740 271. RY*( 3) H 14 0.00016 2.15724 272. RY*( 4) H 14 0.00006 2.55381 273. RY*( 5) H 14 0.00004 2.65627 274. RY*( 1) H 15 0.00045 1.16088 275. RY*( 2) H 15 0.00020 1.91307 276. RY*( 3) H 15 0.00016 2.13813 277. RY*( 4) H 15 0.00005 2.54504 278. RY*( 5) H 15 0.00003 2.63350 279. RY*( 1) H 16 0.00056 1.13169 280. RY*( 2) H 16 0.00021 1.91406 281. RY*( 3) H 16 0.00017 2.15567 282. RY*( 4) H 16 0.00005 2.60867 283. RY*( 5) H 16 0.00005 2.59549 284. RY*( 1) H 17 0.00098 1.22400 285. RY*( 2) H 17 0.00019 1.94718 286. RY*( 3) H 17 0.00015 2.13837 287. RY*( 4) H 17 0.00004 2.60210 288. RY*( 5) H 17 0.00005 2.62203 289. RY*( 1) H 18 0.00120 0.91876 290. RY*( 2) H 18 0.00017 2.01917 291. RY*( 3) H 18 0.00013 2.21562 292. RY*( 4) H 18 0.00005 2.11767 293. RY*( 5) H 18 0.00003 2.80715 294. RY*( 1) H 19 0.00128 0.95481 295. RY*( 2) H 19 0.00017 2.01566 296. RY*( 3) H 19 0.00014 2.21933 297. RY*( 4) H 19 0.00006 2.12110 298. RY*( 5) H 19 0.00004 2.79420 299. RY*( 1)Br 20 0.00138 0.61912 300. RY*( 2)Br 20 0.00125 0.61040 301. RY*( 3)Br 20 0.00110 0.65478 302. RY*( 4)Br 20 0.00038 0.53253 303. RY*( 5)Br 20 0.00019 0.53802 304. RY*( 6)Br 20 0.00011 0.61361 305. RY*( 7)Br 20 0.00008 0.38943 306. RY*( 8)Br 20 0.00004 0.85329 307. RY*( 9)Br 20 0.00004 0.90647 308. RY*( 10)Br 20 0.00002 0.94455 309. RY*( 11)Br 20 0.00001 0.96882 310. RY*( 12)Br 20 0.00001 0.47540 311. RY*( 13)Br 20 0.00001 3.58615 312. RY*( 14)Br 20 0.00000 11.08917 313. RY*( 15)Br 20 0.00000 284.91495 314. RY*( 16)Br 20 0.00000 960.27785 315. RY*( 17)Br 20 0.00001 1.18695 316. RY*( 18)Br 20 0.00000 3.16514 317. RY*( 19)Br 20 0.00000 11.05880 318. RY*( 20)Br 20 0.00000 284.90692 319. RY*( 21)Br 20 0.00000 14.84232 320. RY*( 22)Br 20 0.00000 1.92016 321. RY*( 23)Br 20 0.00000 6.12522 322. RY*( 24)Br 20 0.00000 284.90949 323. RY*( 25)Br 20 0.00000 1.75458 324. RY*( 26)Br 20 0.00000 6.07678 325. RY*( 27)Br 20 0.00001 3.43727 326. RY*( 28)Br 20 0.00000 1.95760 327. RY*( 29)Br 20 0.00000 6.15306 328. RY*( 30)Br 20 0.00000 11.13446 329. RY*( 31)Br 20 0.00000 1.90702 330. RY*( 32)Br 20 0.00000 6.13629 331. RY*( 33)Br 20 0.00000 100.02383 332. RY*( 34)Br 20 0.00000 1.91420 333. RY*( 35)Br 20 0.00000 6.12954 334. RY*( 1) H 21 0.00152 0.93263 335. RY*( 2) H 21 0.00018 2.20958 336. RY*( 3) H 21 0.00011 2.27489 337. RY*( 4) H 21 0.00009 2.28765 338. RY*( 5) H 21 0.00006 2.56697 339. BD*( 1) C 1 - C 2 0.02977 0.41765 340. BD*( 1) C 1 - C 8 0.02407 0.55911 341. BD*( 2) C 1 - C 8 0.35542 0.02640 360(v),355(v),344(v),157(g) 343(v) 342. BD*( 1) C 1 - C 12 0.02672 0.55536 343. BD*( 1) C 2 - C 3 0.02419 0.37123 344. BD*( 1) C 2 -Br 20 0.07666 0.02575 345. BD*( 1) C 2 - H 21 0.02179 0.40161 346. BD*( 1) C 3 - C 4 0.00697 0.37893 347. BD*( 1) C 3 - H 18 0.01827 0.38045 348. BD*( 1) C 3 - H 19 0.01739 0.39031 349. BD*( 1) C 4 - H 5 0.00501 0.39743 350. BD*( 1) C 4 - H 6 0.00923 0.40633 351. BD*( 1) C 4 - H 7 0.00811 0.39198 352. BD*( 1) C 8 - C 9 0.01508 0.56504 353. BD*( 1) C 8 - H 17 0.01460 0.42314 354. BD*( 1) C 9 - C 10 0.01617 0.56854 355. BD*( 2) C 9 - C 10 0.32464 0.02456 341(v),360(v),200(g),178(g) 190(g),218(g) 356. BD*( 1) C 9 - H 16 0.01383 0.42817 357. BD*( 1) C 10 - C 11 0.01633 0.56414 358. BD*( 1) C 10 - H 15 0.01398 0.43030 359. BD*( 1) C 11 - C 12 0.01496 0.57096 360. BD*( 2) C 11 - C 12 0.31018 0.02657 341(v),355(v),344(r),222(g) 361. BD*( 1) C 11 - H 14 0.01396 0.42802 362. BD*( 1) C 12 - H 13 0.01442 0.43151 ------------------------------- Total Lewis 98.47058 ( 98.4706%) Valence non-Lewis 1.39176 ( 1.3918%) Rydberg non-Lewis 0.13767 ( 0.1377%) ------------------------------- Total unit 1 100.00000 (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)\C9H11Br1\ESSELMAN\10-Aug- 2025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C9H11Br 1-bromo-1-phenylpropane conformer 1\\0,1\C\C,1,1.499346347\C,2,1.52420 114,1,115.5791654\C,3,1.527197089,2,114.7825963,1,-171.305779,0\H,4,1. 091914199,3,110.374839,2,176.1651703,0\H,4,1.090532474,3,111.4143146,2 ,-63.73703636,0\H,4,1.093452488,3,111.1761505,2,56.72032448,0\C,1,1.39 5879591,2,119.392847,3,128.7599043,0\C,8,1.391154324,1,120.8650962,2,- 178.0831511,0\C,9,1.389571966,8,120.0018583,1,-0.24988498,0\C,10,1.392 895799,9,119.6205752,8,-0.06357781,0\C,1,1.398069796,8,118.6295822,9,0 .44579582,0\H,12,1.083138753,1,119.881129,8,178.551032,0\H,11,1.083569 175,12,119.7137843,1,179.7951549,0\H,10,1.083424312,9,120.2229232,8,-1 79.8283368,0\H,9,1.083506846,10,120.1982715,11,179.7772723,0\H,8,1.084 546435,9,119.6764364,10,179.6734038,0\H,3,1.09690888,4,109.424305,5,57 .29441479,0\H,3,1.092377947,4,110.2387258,5,-59.23150341,0\Br,2,2.0364 03917,1,109.0501469,8,-107.0918931,0\H,2,1.087649117,1,109.8449068,8,3 .19577747,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-2923.8370048\RMSD= 3.176e-09\Dipole=0.5753771,-0.657513,-0.3866581\Quadrupole=-1.407796,- 0.315202,1.7229981,3.1733158,1.4376036,-1.2586805\PG=C01 [X(C9H11Br1)] \\@ The archive entry for this job was punched. WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL Job cpu time: 0 days 0 hours 12 minutes 22.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 47.3 seconds. File lengths (MBytes): RWF= 72 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 10 21:40:36 2025.