Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395869/Gau-71671.inp" -scrdir="/scratch/webmo-1704971/395869/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 71673. 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 2-Sep-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --------------------------------- C8H11B Markovnikov BH3 styrene TS --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 H 9 B9 8 A8 5 D7 0 H 9 B10 8 A9 5 D8 0 H 8 B11 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 4 A12 5 D11 0 H 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 H 8 B16 2 A15 3 D14 0 B 9 B17 2 A16 3 D15 0 H 18 B18 1 A17 2 D16 0 H 18 B19 19 A18 1 D17 0 Variables: B1 1.39026 B2 1.39262 B3 1.38806 B4 1.39818 B5 1.38977 B6 1.08457 B7 1.48126 B8 1.4063 B9 1.08018 B10 1.08061 B11 1.08343 B12 1.08243 B13 1.08342 B14 1.08337 B15 1.08336 B16 1.76021 B17 1.72992 B18 1.19465 B19 1.19455 A1 119.68523 A2 120.34946 A3 120.42221 A4 119.95978 A5 119.73371 A6 118.68394 A7 125.17436 A8 118.37056 A9 119.06053 A10 114.33815 A11 120.05214 A12 119.65283 A13 120.18301 A14 120.20881 A15 98.13603 A16 88.32842 A17 139.73217 A18 124.34551 D1 -0.36706 D2 0.40618 D3 -0.15912 D4 -179.51768 D5 178.17674 D6 -158.72126 D7 150.08737 D8 1.23939 D9 0.27401 D10 -178.98112 D11 -179.62833 D12 179.72565 D13 -179.91573 D14 -87.24555 D15 -87.69222 D16 -175.18759 D17 -150.04374 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 1.390257 3 6 0 1.209847 0.000000 2.079928 4 6 0 2.412350 -0.007674 1.386648 5 6 0 2.423529 -0.006944 -0.011484 6 6 0 1.204055 0.003344 -0.694038 7 1 0 1.199770 0.011260 -1.778571 8 6 0 3.678200 -0.044182 -0.797963 9 6 0 4.925725 -0.475831 -0.313143 10 1 0 5.620171 -0.922935 -1.009304 11 1 0 4.998876 -0.831245 0.704725 12 1 0 3.532098 -0.055982 -1.871429 13 1 0 3.344864 0.001104 1.936196 14 1 0 1.215764 0.005444 3.163320 15 1 0 -0.936491 0.001883 1.934937 16 1 0 -0.936237 0.001377 -0.545096 17 1 0 3.945325 1.694092 -0.871306 18 5 0 5.004519 1.249449 -0.412195 19 1 0 5.810956 1.517556 -1.251815 20 1 0 5.031539 1.667963 0.706312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390257 0.000000 3 C 2.406207 1.392615 0.000000 4 C 2.782496 2.412365 1.388059 0.000000 5 C 2.423566 2.799718 2.418073 1.398177 0.000000 6 C 1.389765 2.407082 2.773974 2.406107 1.397534 7 H 2.145435 3.388369 3.858529 3.389589 2.149537 8 C 3.764021 4.280119 3.791699 2.525121 1.481261 9 C 4.958552 5.233618 4.445329 3.070100 2.563559 10 H 5.784188 6.180293 5.463161 4.107117 3.471773 11 H 5.116284 5.113676 4.115688 2.798822 2.797291 12 H 3.997637 4.808061 4.583581 3.445466 2.165808 13 H 3.864838 3.389125 2.139850 1.082434 2.154619 14 H 3.388909 2.149852 1.083422 2.142091 3.396798 15 H 2.149651 1.083372 2.151231 3.393442 3.883088 16 H 1.083361 2.149914 3.390639 3.865844 3.401887 17 H 4.381177 4.852855 4.366070 3.216267 2.438991 18 B 5.174576 5.463988 4.708644 3.396400 2.898378 19 H 6.134919 6.561306 5.879940 4.564903 3.916271 20 H 5.347650 5.344742 4.390245 3.182887 3.181550 6 7 8 9 10 6 C 0.000000 7 H 1.084570 0.000000 8 C 2.476783 2.665948 0.000000 9 C 3.771673 4.033296 1.406303 0.000000 10 H 4.523215 4.583060 2.141991 1.080184 0.000000 11 H 4.129617 4.616251 2.149819 1.080613 1.825461 12 H 2.609513 2.335144 1.083427 2.132305 2.419694 13 H 3.391342 4.289641 2.754776 2.790361 3.834950 14 H 3.857376 4.941920 4.664528 5.106979 6.137710 15 H 3.390199 4.284138 5.363417 6.296638 7.246631 16 H 2.145469 2.466594 4.621585 5.885926 6.637494 17 H 3.225618 3.345612 1.760208 2.445669 3.110143 18 B 4.009456 4.228026 1.892463 1.729916 2.335556 19 H 4.881341 4.879491 2.682099 2.374517 2.459921 20 H 4.402450 4.858164 2.650624 2.376202 3.162685 11 12 13 14 15 11 H 0.000000 12 H 3.064154 0.000000 13 H 2.223754 3.812654 0.000000 14 H 4.588756 5.542372 2.457422 0.000000 15 H 6.118505 5.870270 4.281355 2.478132 0.000000 16 H 6.122162 4.661381 4.948195 4.287595 2.480033 17 H 3.157716 2.057611 3.332991 5.155603 5.879685 18 B 2.361531 2.449803 3.134926 5.355980 6.508536 19 H 3.162972 2.837805 4.306350 6.549481 7.614506 20 H 2.499422 3.444569 2.671312 4.833322 6.316860 16 17 18 19 20 16 H 0.000000 17 H 5.177001 0.000000 18 B 6.071896 1.237086 0.000000 19 H 6.951465 1.912206 1.194648 0.000000 20 H 6.321225 1.915574 1.194547 2.112906 0.000000 Stoichiometry C8H11B Framework group C1[X(C8H11B)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.181431 -1.016198 0.062815 2 6 0 2.622619 0.302015 0.084767 3 6 0 1.697269 1.340273 0.013180 4 6 0 0.340530 1.064860 -0.087398 5 6 0 -0.113781 -0.257264 -0.109508 6 6 0 0.822216 -1.291762 -0.026890 7 1 0 0.481548 -2.321402 -0.035826 8 6 0 -1.547375 -0.604672 -0.244606 9 6 0 -2.543300 0.248427 -0.752587 10 1 0 -3.389851 -0.194053 -1.256929 11 1 0 -2.264713 1.234404 -1.096045 12 1 0 -1.749034 -1.669001 -0.263367 13 1 0 -0.367611 1.882216 -0.133535 14 1 0 2.035101 2.369439 0.035314 15 1 0 3.681024 0.520992 0.159088 16 1 0 2.893798 -1.830447 0.119406 17 1 0 -1.944361 -0.577711 1.470039 18 5 0 -2.769426 0.191098 0.961528 19 1 0 -3.817236 -0.347039 1.160745 20 1 0 -2.469182 1.263031 1.394835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0028796 1.0704246 0.9266346 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 0.2858890000D+04 0.2153749067D-02 0.4281400000D+03 0.1658229282D-01 0.9752820000D+02 0.8218696441D-01 0.2796930000D+02 0.2766178802D+00 0.8215770000D+01 0.6293157275D+00 0.1112780000D+01 0.1737699247D+00 SP 3 1.00 0.000000000000 0.1324150000D+02 0.1174429423D+00 0.4180999887D-01 0.3001660000D+01 0.9180015486D+00 0.2365749936D+00 0.9128560000D+00 -0.2651048696D-02 0.8162139779D+00 SP 1 1.00 0.000000000000 0.3154540000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.9885630000D-01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3150000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8020000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2005000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 327 symmetry adapted cartesian basis functions of A symmetry. There are 309 symmetry adapted basis functions of A symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.2866596720 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 309 RedAO= T EigKep= 2.41D-06 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 ExpMin= 3.15D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 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) = -336.372171116 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0047 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.24013 -10.20264 -10.19102 -10.18890 -10.18868 Alpha occ. eigenvalues -- -10.18815 -10.18771 -10.17980 -6.69597 -0.88369 Alpha occ. eigenvalues -- -0.83105 -0.76612 -0.75643 -0.65064 -0.62474 Alpha occ. eigenvalues -- -0.58716 -0.54033 -0.51735 -0.49589 -0.47207 Alpha occ. eigenvalues -- -0.45912 -0.44056 -0.43756 -0.39676 -0.39267 Alpha occ. eigenvalues -- -0.36787 -0.36050 -0.33832 -0.31406 -0.30196 Alpha occ. eigenvalues -- -0.27219 -0.26069 Alpha virt. eigenvalues -- -0.05663 -0.02878 -0.00428 0.00402 0.00908 Alpha virt. eigenvalues -- 0.01970 0.02894 0.03093 0.03779 0.04891 Alpha virt. eigenvalues -- 0.05558 0.05860 0.06103 0.06584 0.07783 Alpha virt. eigenvalues -- 0.08841 0.08923 0.09739 0.09906 0.10796 Alpha virt. eigenvalues -- 0.11467 0.12644 0.13242 0.13553 0.13996 Alpha virt. eigenvalues -- 0.14551 0.15056 0.15690 0.16030 0.16260 Alpha virt. eigenvalues -- 0.16970 0.17507 0.18670 0.18912 0.19504 Alpha virt. eigenvalues -- 0.19746 0.20220 0.20633 0.21016 0.21960 Alpha virt. eigenvalues -- 0.22102 0.22797 0.23333 0.23394 0.24314 Alpha virt. eigenvalues -- 0.24450 0.25321 0.26009 0.26740 0.28004 Alpha virt. eigenvalues -- 0.28388 0.30071 0.30804 0.31428 0.32811 Alpha virt. eigenvalues -- 0.32904 0.34282 0.35250 0.36814 0.38386 Alpha virt. eigenvalues -- 0.39404 0.41651 0.44838 0.46285 0.48237 Alpha virt. eigenvalues -- 0.48421 0.50102 0.50881 0.51068 0.51331 Alpha virt. eigenvalues -- 0.52300 0.52798 0.53482 0.53834 0.54922 Alpha virt. eigenvalues -- 0.56075 0.57508 0.57738 0.59775 0.60222 Alpha virt. eigenvalues -- 0.60843 0.61765 0.62358 0.63206 0.63990 Alpha virt. eigenvalues -- 0.64209 0.65001 0.65947 0.66212 0.67520 Alpha virt. eigenvalues -- 0.68767 0.69609 0.70708 0.71125 0.72715 Alpha virt. eigenvalues -- 0.73161 0.75635 0.76655 0.77139 0.78083 Alpha virt. eigenvalues -- 0.78449 0.79343 0.79750 0.80491 0.81920 Alpha virt. eigenvalues -- 0.82230 0.83482 0.84162 0.84967 0.85355 Alpha virt. eigenvalues -- 0.88614 0.91432 0.92346 0.93826 0.95435 Alpha virt. eigenvalues -- 0.98570 1.00056 1.03904 1.06630 1.07628 Alpha virt. eigenvalues -- 1.08540 1.10702 1.13885 1.14227 1.17809 Alpha virt. eigenvalues -- 1.19743 1.21216 1.21940 1.24560 1.26372 Alpha virt. eigenvalues -- 1.27843 1.30554 1.31771 1.32605 1.32803 Alpha virt. eigenvalues -- 1.34760 1.35775 1.38585 1.39515 1.41302 Alpha virt. eigenvalues -- 1.45579 1.48338 1.50048 1.51192 1.53330 Alpha virt. eigenvalues -- 1.55846 1.56936 1.59664 1.60538 1.62316 Alpha virt. eigenvalues -- 1.66013 1.66901 1.72599 1.74850 1.77081 Alpha virt. eigenvalues -- 1.77484 1.80747 1.84341 1.85565 1.89181 Alpha virt. eigenvalues -- 1.91390 1.92526 1.95734 1.98067 2.00023 Alpha virt. eigenvalues -- 2.04596 2.07399 2.07830 2.09577 2.14869 Alpha virt. eigenvalues -- 2.16406 2.20474 2.21529 2.23628 2.28776 Alpha virt. eigenvalues -- 2.30905 2.32244 2.33250 2.34007 2.41345 Alpha virt. eigenvalues -- 2.42996 2.45679 2.52916 2.54241 2.58461 Alpha virt. eigenvalues -- 2.59311 2.63669 2.65258 2.66165 2.68595 Alpha virt. eigenvalues -- 2.69770 2.71868 2.72591 2.74665 2.75716 Alpha virt. eigenvalues -- 2.76862 2.82230 2.83136 2.83258 2.86350 Alpha virt. eigenvalues -- 2.88725 2.90541 2.91711 2.96271 2.96799 Alpha virt. eigenvalues -- 2.99442 3.06681 3.07218 3.09971 3.11785 Alpha virt. eigenvalues -- 3.13549 3.16591 3.18444 3.20223 3.24860 Alpha virt. eigenvalues -- 3.25777 3.26353 3.28570 3.29252 3.30972 Alpha virt. eigenvalues -- 3.31768 3.32655 3.34373 3.36720 3.39304 Alpha virt. eigenvalues -- 3.39931 3.43441 3.44388 3.45983 3.47831 Alpha virt. eigenvalues -- 3.49534 3.52227 3.54284 3.55678 3.57282 Alpha virt. eigenvalues -- 3.59230 3.60012 3.60881 3.63118 3.64780 Alpha virt. eigenvalues -- 3.65784 3.68403 3.71330 3.72852 3.73378 Alpha virt. eigenvalues -- 3.74846 3.75830 3.78083 3.84404 3.86821 Alpha virt. eigenvalues -- 3.91405 3.91866 3.93263 3.94802 3.96585 Alpha virt. eigenvalues -- 4.05772 4.06752 4.11735 4.14325 4.22941 Alpha virt. eigenvalues -- 4.26538 4.53194 4.56314 4.63692 4.76690 Alpha virt. eigenvalues -- 4.81734 5.02843 5.29181 14.85668 23.65713 Alpha virt. eigenvalues -- 23.94580 23.99742 24.01190 24.06707 24.10134 Alpha virt. eigenvalues -- 24.12737 24.15920 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.24013 -10.20264 -10.19102 -10.18890 -10.18868 1 1 C 1S -0.00003 -0.00002 0.06188 0.05328 0.33232 2 2S 0.00000 0.00007 0.05098 0.04403 0.27344 3 2PX -0.00013 -0.00023 -0.00066 0.00001 0.00038 4 2PY 0.00010 0.00009 -0.00021 0.00026 0.00045 5 2PZ -0.00001 -0.00001 -0.00004 -0.00000 0.00002 6 3S 0.00003 -0.00086 0.00322 0.00025 0.01428 7 3PX 0.00062 0.00177 0.00211 0.00066 -0.00205 8 3PY -0.00056 -0.00061 0.00085 -0.00153 -0.00128 9 3PZ 0.00008 0.00011 0.00014 0.00007 -0.00012 10 4S -0.00019 0.00145 0.00267 -0.00405 0.00009 11 4PX 0.00128 0.00250 0.00049 -0.00047 -0.00147 12 4PY 0.00111 -0.00049 0.00561 -0.00169 -0.00314 13 4PZ -0.00015 0.00022 -0.00003 0.00001 -0.00010 14 5S -0.01343 0.02852 0.00352 0.03883 -0.03886 15 5PX 0.00550 -0.00506 -0.00373 -0.00857 0.00515 16 5PY 0.00400 0.00040 -0.00154 -0.00248 -0.00231 17 5PZ 0.00054 -0.00019 -0.00022 -0.00051 0.00040 18 6D 0 0.00005 0.00015 -0.00010 -0.00002 -0.00059 19 6D+1 -0.00002 -0.00002 0.00000 0.00001 0.00008 20 6D-1 0.00001 -0.00000 0.00000 -0.00001 -0.00001 21 6D+2 -0.00005 -0.00010 -0.00012 0.00003 0.00011 22 6D-2 0.00001 -0.00010 0.00006 -0.00010 0.00001 23 7D 0 -0.00023 -0.00085 0.00098 0.00029 0.00040 24 7D+1 0.00004 -0.00004 -0.00035 0.00006 0.00016 25 7D-1 0.00002 0.00011 -0.00020 -0.00006 -0.00005 26 7D+2 -0.00025 -0.00171 -0.00370 0.00137 0.00302 27 7D-2 0.00202 0.00211 -0.00260 -0.00127 -0.00094 28 2 C 1S -0.00002 -0.00061 0.00552 0.13345 0.40839 29 2S 0.00000 -0.00034 0.00460 0.10989 0.33608 30 2PX 0.00002 -0.00008 -0.00015 -0.00029 0.00005 31 2PY 0.00003 -0.00002 -0.00025 0.00025 -0.00033 32 2PZ -0.00000 -0.00001 -0.00001 -0.00002 0.00000 33 3S -0.00020 -0.00177 -0.00037 0.00497 0.01698 34 3PX -0.00006 0.00098 0.00111 0.00149 -0.00112 35 3PY -0.00013 0.00019 0.00153 -0.00125 0.00111 36 3PZ 0.00001 0.00006 0.00007 0.00012 -0.00008 37 4S -0.00686 -0.00504 -0.00070 -0.00135 -0.00326 38 4PX 0.00234 0.00004 0.00159 0.00263 0.00050 39 4PY 0.00026 -0.00023 0.00350 -0.00269 0.00198 40 4PZ 0.00027 -0.00003 0.00011 0.00018 0.00003 41 5S -0.00122 -0.00581 -0.02180 -0.01391 0.01776 42 5PX -0.00127 0.00137 0.00655 0.00362 -0.00596 43 5PY 0.00337 0.00138 -0.00473 -0.00067 -0.00585 44 5PZ -0.00036 -0.00006 0.00051 0.00017 -0.00047 45 6D 0 -0.00005 0.00001 0.00013 -0.00013 -0.00081 46 6D+1 0.00001 0.00000 -0.00001 0.00002 0.00010 47 6D-1 0.00001 0.00000 0.00000 0.00000 -0.00001 48 6D+2 0.00001 0.00006 0.00009 0.00005 -0.00003 49 6D-2 -0.00001 0.00003 0.00001 0.00005 -0.00007 50 7D 0 0.00044 0.00042 -0.00078 -0.00032 0.00111 51 7D+1 0.00001 0.00004 0.00011 -0.00002 0.00006 52 7D-1 -0.00002 0.00003 -0.00018 0.00018 -0.00005 53 7D+2 0.00128 0.00118 0.00015 -0.00077 0.00270 54 7D-2 0.00057 0.00053 -0.00245 0.00251 -0.00098 55 3 C 1S -0.00003 -0.00004 -0.00282 0.19499 0.08488 56 2S 0.00000 0.00004 -0.00213 0.16052 0.06990 57 2PX -0.00003 -0.00019 -0.00005 -0.00045 0.00068 58 2PY -0.00015 -0.00017 -0.00009 -0.00017 -0.00043 59 2PZ 0.00001 -0.00001 -0.00000 -0.00004 0.00005 60 3S -0.00011 -0.00088 -0.00221 0.00859 0.00333 61 3PX 0.00007 0.00148 0.00071 0.00128 -0.00263 62 3PY 0.00079 0.00125 0.00108 0.00033 0.00180 63 3PZ -0.00004 0.00008 0.00005 0.00011 -0.00021 64 4S 0.00358 0.00042 -0.00408 0.00243 0.00115 65 4PX 0.00012 0.00303 -0.00045 0.00107 -0.00442 66 4PY -0.00199 0.00172 0.00020 -0.00330 0.00191 67 4PZ -0.00001 0.00027 -0.00004 0.00011 -0.00035 68 5S -0.00360 0.03221 0.04343 0.00239 -0.03031 69 5PX -0.00191 -0.00742 -0.00120 0.00255 0.01041 70 5PY 0.00029 -0.00212 -0.00630 -0.00278 0.00146 71 5PZ 0.00034 -0.00033 -0.00016 0.00039 0.00092 72 6D 0 0.00006 0.00015 0.00004 -0.00033 -0.00007 73 6D+1 -0.00001 -0.00003 -0.00001 0.00004 0.00001 74 6D-1 -0.00000 0.00001 0.00000 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0.00173 127 6D+1 0.00145 128 6D-1 0.00185 129 6D+2 0.00598 130 6D-2 0.00629 131 7D 0 0.00612 132 7D+1 0.02188 133 7D-1 0.02932 134 7D+2 0.03850 135 7D-2 0.02958 136 6 C 1S 1.10328 137 2S 0.88503 138 2PX 0.24475 139 2PY 0.23499 140 2PZ 0.17309 141 3S 0.77990 142 3PX 0.53330 143 3PY 0.50742 144 3PZ 0.42161 145 4S 0.39650 146 4PX 0.17467 147 4PY 0.23085 148 4PZ 0.35235 149 5S 0.10480 150 5PX -0.01442 151 5PY 0.03743 152 5PZ 0.02973 153 6D 0 0.00167 154 6D+1 0.00182 155 6D-1 0.00080 156 6D+2 0.00528 157 6D-2 0.00558 158 7D 0 0.00472 159 7D+1 0.02536 160 7D-1 0.00699 161 7D+2 0.02158 162 7D-2 0.02014 163 7 H 1S 0.28056 164 2S 0.52538 165 3S 0.08076 166 4PX 0.00486 167 4PY 0.01660 168 4PZ 0.00618 169 8 C 1S 1.10354 170 2S 0.88474 171 2PX 0.22375 172 2PY 0.23774 173 2PZ 0.16363 174 3S 0.78251 175 3PX 0.51352 176 3PY 0.51370 177 3PZ 0.40342 178 4S 0.41564 179 4PX 0.16870 180 4PY 0.23158 181 4PZ 0.30809 182 5S 0.11782 183 5PX -0.01291 184 5PY 0.02217 185 5PZ 0.00489 186 6D 0 0.00283 187 6D+1 0.00273 188 6D-1 0.00128 189 6D+2 0.00538 190 6D-2 0.00401 191 7D 0 0.02835 192 7D+1 0.03579 193 7D-1 0.00796 194 7D+2 0.02410 195 7D-2 0.02341 196 9 C 1S 1.10315 197 2S 0.88522 198 2PX 0.22959 199 2PY 0.23057 200 2PZ 0.20115 201 3S 0.74730 202 3PX 0.50471 203 3PY 0.49541 204 3PZ 0.47735 205 4S 0.44627 206 4PX 0.25654 207 4PY 0.24471 208 4PZ 0.34262 209 5S 0.10668 210 5PX 0.01861 211 5PY 0.01831 212 5PZ 0.00100 213 6D 0 0.00223 214 6D+1 0.00219 215 6D-1 0.00211 216 6D+2 0.00247 217 6D-2 0.00392 218 7D 0 0.01253 219 7D+1 0.00948 220 7D-1 0.00804 221 7D+2 0.00938 222 7D-2 0.00561 223 10 H 1S 0.27965 224 2S 0.51449 225 3S 0.06069 226 4PX 0.01293 227 4PY 0.00595 228 4PZ 0.00865 229 11 H 1S 0.28020 230 2S 0.51571 231 3S 0.06781 232 4PX 0.00526 233 4PY 0.01530 234 4PZ 0.00710 235 12 H 1S 0.28202 236 2S 0.51029 237 3S 0.05243 238 4PX 0.00452 239 4PY 0.01752 240 4PZ 0.00491 241 13 H 1S 0.28049 242 2S 0.52193 243 3S 0.07048 244 4PX 0.00996 245 4PY 0.01196 246 4PZ 0.00618 247 14 H 1S 0.28076 248 2S 0.52528 249 3S 0.07760 250 4PX 0.00480 251 4PY 0.01657 252 4PZ 0.00616 253 15 H 1S 0.28066 254 2S 0.52520 255 3S 0.07838 256 4PX 0.01733 257 4PY 0.00402 258 4PZ 0.00621 259 16 H 1S 0.28069 260 2S 0.52571 261 3S 0.07777 262 4PX 0.00971 263 4PY 0.01163 264 4PZ 0.00624 265 17 H 1S 0.25150 266 2S 0.51674 267 3S 0.11659 268 4PX 0.00596 269 4PY 0.00549 270 4PZ 0.00819 271 18 B 1S 1.13001 272 2S 0.85526 273 2PX 0.18038 274 2PY 0.19301 275 2PZ 0.14669 276 3S 0.62010 277 3PX 0.35933 278 3PY 0.37520 279 3PZ 0.30396 280 4S 0.34727 281 4PX 0.19091 282 4PY 0.23426 283 4PZ 0.11046 284 5S 0.03143 285 5PX 0.01348 286 5PY 0.00660 287 5PZ -0.00513 288 6D 0 0.00581 289 6D+1 0.00326 290 6D-1 0.00269 291 6D+2 0.00298 292 6D-2 0.00723 293 7D 0 0.00878 294 7D+1 0.00629 295 7D-1 0.00476 296 7D+2 -0.00101 297 7D-2 0.01486 298 19 H 1S 0.26729 299 2S 0.55681 300 3S 0.19699 301 4PX 0.00796 302 4PY 0.00345 303 4PZ 0.00261 304 20 H 1S 0.26768 305 2S 0.55726 306 3S 0.19239 307 4PX 0.00244 308 4PY 0.00802 309 4PZ 0.00353 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.642406 0.207827 0.353375 -0.532762 0.163300 -0.039715 2 C 0.207827 5.280095 0.132175 0.484486 -0.491162 0.197389 3 C 0.353375 0.132175 5.737295 -0.174207 0.212375 -0.438946 4 C -0.532762 0.484486 -0.174207 7.418369 -0.036106 -0.798596 5 C 0.163300 -0.491162 0.212375 -0.036106 6.712651 -0.479966 6 C -0.039715 0.197389 -0.438946 -0.798596 -0.479966 7.057130 7 H -0.047426 0.025835 -0.006492 0.002973 -0.096475 0.447160 8 C 0.121142 -0.108608 -0.001823 -0.625126 -1.057446 0.518231 9 C -0.084358 0.035607 -0.037052 0.164764 0.403976 -0.066680 10 H -0.000469 0.000026 0.004326 0.050062 -0.043532 -0.033237 11 H -0.001787 0.000929 0.019132 0.011419 0.027423 -0.008605 12 H 0.011188 -0.000528 0.006916 0.000338 -0.113771 0.015316 13 H -0.007730 0.022740 -0.065085 0.409755 -0.067549 0.030879 14 H 0.023114 -0.075348 0.418966 -0.058218 0.035689 -0.005538 15 H -0.069600 0.426662 -0.066080 0.023999 -0.001325 0.022645 16 H 0.412943 -0.061537 0.022376 -0.008767 0.014206 -0.044426 17 H -0.030719 0.005837 -0.005528 0.105611 -0.026476 -0.081648 18 B -0.014374 0.009668 0.009859 0.072604 -0.157897 -0.006365 19 H -0.000470 0.000285 -0.000255 -0.018379 0.036604 0.017536 20 H 0.001278 0.001290 0.007752 0.065451 -0.112063 -0.013346 7 8 9 10 11 12 1 C -0.047426 0.121142 -0.084358 -0.000469 -0.001787 0.011188 2 C 0.025835 -0.108608 0.035607 0.000026 0.000929 -0.000528 3 C -0.006492 -0.001823 -0.037052 0.004326 0.019132 0.006916 4 C 0.002973 -0.625126 0.164764 0.050062 0.011419 0.000338 5 C -0.096475 -1.057446 0.403976 -0.043532 0.027423 -0.113771 6 C 0.447160 0.518231 -0.066680 -0.033237 -0.008605 0.015316 7 H 0.584929 -0.002744 0.004970 -0.000040 0.000054 0.007472 8 C -0.002744 7.228977 -0.393161 0.049744 -0.120332 0.459519 9 C 0.004970 -0.393161 5.535814 0.363578 0.437530 -0.047997 10 H -0.000040 0.049744 0.363578 0.564918 -0.037672 -0.010775 11 H 0.000054 -0.120332 0.437530 -0.037672 0.573730 0.005904 12 H 0.007472 0.459519 -0.047997 -0.010775 0.005904 0.566621 13 H -0.000416 0.024527 -0.014721 0.000037 0.002210 -0.000039 14 H 0.000097 -0.002001 0.000367 -0.000001 0.000049 0.000026 15 H -0.000413 0.001180 -0.000162 -0.000000 -0.000001 -0.000004 16 H -0.006320 0.002653 -0.000154 -0.000000 0.000000 -0.000069 17 H 0.000038 0.073642 -0.021954 0.002783 0.001702 -0.024558 18 B 0.001107 0.108789 0.121123 -0.016663 -0.010774 -0.007339 19 H -0.000004 -0.103048 0.013945 -0.013024 0.002535 0.002222 20 H 0.000030 0.044255 -0.048286 0.002289 -0.012065 0.001253 13 14 15 16 17 18 1 C -0.007730 0.023114 -0.069600 0.412943 -0.030719 -0.014374 2 C 0.022740 -0.075348 0.426662 -0.061537 0.005837 0.009668 3 C -0.065085 0.418966 -0.066080 0.022376 -0.005528 0.009859 4 C 0.409755 -0.058218 0.023999 -0.008767 0.105611 0.072604 5 C -0.067549 0.035689 -0.001325 0.014206 -0.026476 -0.157897 6 C 0.030879 -0.005538 0.022645 -0.044426 -0.081648 -0.006365 7 H -0.000416 0.000097 -0.000413 -0.006320 0.000038 0.001107 8 C 0.024527 -0.002001 0.001180 0.002653 0.073642 0.108789 9 C -0.014721 0.000367 -0.000162 -0.000154 -0.021954 0.121123 10 H 0.000037 -0.000001 -0.000000 -0.000000 0.002783 -0.016663 11 H 0.002210 0.000049 -0.000001 0.000000 0.001702 -0.010774 12 H -0.000039 0.000026 -0.000004 -0.000069 -0.024558 -0.007339 13 H 0.571596 -0.005838 -0.000432 0.000100 -0.000198 0.000791 14 H -0.005838 0.585484 -0.005550 -0.000404 0.000017 0.000237 15 H -0.000432 -0.005550 0.586762 -0.005647 -0.000004 -0.000247 16 H 0.000100 -0.000404 -0.005647 0.586756 0.000026 0.000010 17 H -0.000198 0.000017 -0.000004 0.000026 0.621623 0.316770 18 B 0.000791 0.000237 -0.000247 0.000010 0.316770 3.819028 19 H -0.000050 0.000000 -0.000000 -0.000000 -0.018714 0.447809 20 H 0.000421 0.000014 0.000001 0.000000 -0.013776 0.454729 19 20 1 C -0.000470 0.001278 2 C 0.000285 0.001290 3 C -0.000255 0.007752 4 C -0.018379 0.065451 5 C 0.036604 -0.112063 6 C 0.017536 -0.013346 7 H -0.000004 0.000030 8 C -0.103048 0.044255 9 C 0.013945 -0.048286 10 H -0.013024 0.002289 11 H 0.002535 -0.012065 12 H 0.002222 0.001253 13 H -0.000050 0.000421 14 H 0.000000 0.000014 15 H -0.000000 0.000001 16 H -0.000000 0.000000 17 H -0.018714 -0.013776 18 B 0.447809 0.454729 19 H 0.683046 -0.014921 20 H -0.014921 0.667017 Mulliken charges: 1 1 C -0.107163 2 C -0.093667 3 C -0.129078 4 C -0.557669 5 C 1.077543 6 C -0.289219 7 H 0.085665 8 C -0.218369 9 C -0.367151 10 H 0.117651 11 H 0.108618 12 H 0.128306 13 H 0.099002 14 H 0.088838 15 H 0.088213 16 H 0.088254 17 H 0.095528 18 B -0.148864 19 H -0.035117 20 H -0.031323 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018909 2 C -0.005454 3 C -0.040240 4 C -0.458667 5 C 1.077543 6 C -0.203553 8 C -0.090064 9 C -0.140882 18 B -0.119776 Electronic spatial extent (au): = 1316.8560 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2059 Y= -0.7975 Z= -1.7214 Tot= 2.9096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.7601 YY= -50.8719 ZZ= -62.1210 XY= 2.0141 XZ= 6.4907 YZ= -0.8619 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5091 YY= 6.3791 ZZ= -4.8700 XY= 2.0141 XZ= 6.4907 YZ= -0.8619 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.5888 YYY= -2.9721 ZZZ= -9.4368 XYY= 9.7415 XXY= -4.8220 XXZ= -19.9455 XZZ= 5.3356 YZZ= -1.0143 YYZ= -4.4041 XYZ= 1.3664 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1461.4063 YYYY= -335.3354 ZZZZ= -179.6155 XXXY= 16.5014 XXXZ= 92.1808 YYYX= 9.0538 YYYZ= -3.5595 ZZZX= 28.6813 ZZZY= -3.3043 XXYY= -286.0893 XXZZ= -295.0511 YYZZ= -97.0244 XXYZ= -2.0380 YYXZ= 13.8200 ZZXY= 2.0061 N-N= 3.992866596720D+02 E-N=-1.576577533955D+03 KE= 3.347845904128D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.240125 15.955690 2 O -10.202638 15.952437 3 O -10.191022 15.951359 4 O -10.188900 15.950285 5 O -10.188684 15.949781 6 O -10.188148 15.954176 7 O -10.187706 15.955652 8 O -10.179802 15.952806 9 O -6.695967 10.842145 10 O -0.883685 1.480324 11 O -0.831050 1.470538 12 O -0.766117 1.603714 13 O -0.756428 1.615923 14 O -0.650642 1.455818 15 O -0.624737 1.464969 16 O -0.587156 1.363848 17 O -0.540330 0.995791 18 O -0.517348 1.018780 19 O -0.495887 1.246125 20 O -0.472066 1.354021 21 O -0.459121 1.235609 22 O -0.440556 1.315201 23 O -0.437560 1.282653 24 O -0.396762 1.215219 25 O -0.392670 0.940202 26 O -0.367873 1.446642 27 O -0.360504 1.411137 28 O -0.338318 0.934931 29 O -0.314061 0.776720 30 O -0.301957 1.015698 31 O -0.272188 1.121607 32 O -0.260688 1.162493 33 V -0.056635 1.292032 34 V -0.028778 1.237251 35 V -0.004279 0.296794 36 V 0.004018 0.738380 37 V 0.009080 0.338296 38 V 0.019696 0.561981 39 V 0.028935 0.273931 40 V 0.030932 0.278730 41 V 0.037793 0.358273 42 V 0.048907 0.335284 43 V 0.055579 0.266434 44 V 0.058599 0.271419 45 V 0.061032 0.283120 46 V 0.065840 0.235947 47 V 0.077827 0.232121 48 V 0.088407 0.335957 49 V 0.089226 0.291954 50 V 0.097386 0.342208 51 V 0.099063 0.359478 52 V 0.107959 0.420973 53 V 0.114669 0.669961 54 V 0.126436 0.583517 55 V 0.132423 0.520951 56 V 0.135529 0.436750 57 V 0.139964 0.469820 58 V 0.145512 0.428761 59 V 0.150555 0.501035 60 V 0.156896 0.495995 61 V 0.160298 0.433405 62 V 0.162597 0.702418 63 V 0.169696 0.492342 64 V 0.175066 0.553955 65 V 0.186696 0.745155 66 V 0.189122 0.718092 67 V 0.195041 0.777029 68 V 0.197464 0.682548 69 V 0.202198 0.807003 70 V 0.206334 0.537509 71 V 0.210159 0.784280 72 V 0.219595 0.644671 73 V 0.221018 0.560716 74 V 0.227968 0.698493 75 V 0.233329 0.650776 76 V 0.233940 0.767967 77 V 0.243142 0.639081 78 V 0.244503 0.824464 79 V 0.253212 0.730895 80 V 0.260095 0.793803 81 V 0.267397 0.654676 82 V 0.280045 0.547845 83 V 0.283876 1.260661 84 V 0.300709 1.099250 85 V 0.308041 0.805104 86 V 0.314285 1.302055 87 V 0.328108 1.164649 88 V 0.329037 1.029317 89 V 0.342820 1.193180 90 V 0.352501 1.104890 91 V 0.368136 1.257207 92 V 0.383863 1.026709 93 V 0.394043 1.065608 94 V 0.416515 1.149388 95 V 0.448384 1.077754 96 V 0.462850 1.172421 97 V 0.482374 1.155244 98 V 0.484213 1.679986 99 V 0.501021 1.371264 100 V 0.508813 1.483367 101 V 0.510678 1.366907 102 V 0.513309 1.393714 103 V 0.523001 1.390688 104 V 0.527976 1.566202 105 V 0.534821 1.325718 106 V 0.538339 1.346493 107 V 0.549222 1.385433 108 V 0.560751 1.397376 109 V 0.575082 1.282052 110 V 0.577384 1.397724 111 V 0.597746 1.485256 112 V 0.602218 1.531174 113 V 0.608427 1.523943 114 V 0.617649 1.497783 115 V 0.623576 1.565408 116 V 0.632059 1.795300 117 V 0.639903 1.633057 118 V 0.642087 1.796892 119 V 0.650010 1.641615 120 V 0.659474 1.543018 121 V 0.662122 1.676901 122 V 0.675198 1.590619 123 V 0.687674 1.541536 124 V 0.696087 1.789909 125 V 0.707080 2.087412 126 V 0.711250 1.540532 127 V 0.727148 1.619284 128 V 0.731610 1.630477 129 V 0.756353 1.520582 130 V 0.766550 1.802223 131 V 0.771389 1.917179 132 V 0.780831 1.829910 133 V 0.784490 1.952140 134 V 0.793428 1.872589 135 V 0.797495 1.940578 136 V 0.804914 1.512196 137 V 0.819202 1.643501 138 V 0.822298 1.544246 139 V 0.834822 1.759373 140 V 0.841618 1.548546 141 V 0.849671 1.843202 142 V 0.853549 1.579503 143 V 0.886142 1.753356 144 V 0.914317 1.728975 145 V 0.923458 1.524129 146 V 0.938262 1.667166 147 V 0.954347 1.682711 148 V 0.985698 1.647992 149 V 1.000556 1.708379 150 V 1.039036 1.668163 151 V 1.066297 1.714661 152 V 1.076283 1.899210 153 V 1.085395 1.723658 154 V 1.107023 1.799053 155 V 1.138853 1.893877 156 V 1.142270 1.978059 157 V 1.178087 1.956805 158 V 1.197430 1.979538 159 V 1.212160 2.108261 160 V 1.219400 2.062589 161 V 1.245597 1.990153 162 V 1.263719 2.407932 163 V 1.278434 2.402053 164 V 1.305539 2.217681 165 V 1.317706 2.555114 166 V 1.326050 2.375985 167 V 1.328035 2.319524 168 V 1.347601 2.146722 169 V 1.357754 2.317908 170 V 1.385855 2.541873 171 V 1.395153 2.325890 172 V 1.413021 2.577500 173 V 1.455792 2.567713 174 V 1.483385 2.441701 175 V 1.500477 2.709057 176 V 1.511924 2.649006 177 V 1.533302 2.441995 178 V 1.558463 2.767971 179 V 1.569362 2.502242 180 V 1.596637 2.486705 181 V 1.605377 2.472929 182 V 1.623163 2.437131 183 V 1.660134 2.548749 184 V 1.669006 2.417281 185 V 1.725988 2.713438 186 V 1.748501 2.753662 187 V 1.770811 2.688964 188 V 1.774841 2.913345 189 V 1.807470 2.810600 190 V 1.843412 2.789753 191 V 1.855653 2.657927 192 V 1.891810 2.818370 193 V 1.913904 2.755799 194 V 1.925256 3.050811 195 V 1.957344 3.002836 196 V 1.980667 2.952147 197 V 2.000233 2.852577 198 V 2.045959 3.325406 199 V 2.073993 2.918369 200 V 2.078304 3.019997 201 V 2.095767 3.169421 202 V 2.148694 3.432610 203 V 2.164059 3.266270 204 V 2.204742 3.809985 205 V 2.215293 3.541752 206 V 2.236282 3.715671 207 V 2.287762 3.977121 208 V 2.309048 3.957537 209 V 2.322444 3.731887 210 V 2.332502 4.432017 211 V 2.340070 3.866487 212 V 2.413452 3.856635 213 V 2.429962 4.087108 214 V 2.456793 3.709668 215 V 2.529159 4.187455 216 V 2.542408 3.940179 217 V 2.584610 3.947654 218 V 2.593111 3.951792 219 V 2.636692 5.716694 220 V 2.652580 4.174200 221 V 2.661646 3.690811 222 V 2.685952 4.387067 223 V 2.697703 4.385500 224 V 2.718678 4.653059 225 V 2.725905 4.190343 226 V 2.746648 4.146189 227 V 2.757155 4.122871 228 V 2.768620 4.175831 229 V 2.822301 5.007625 230 V 2.831357 6.116303 231 V 2.832584 6.233831 232 V 2.863503 4.974479 233 V 2.887254 5.826170 234 V 2.905408 4.836781 235 V 2.917108 5.176617 236 V 2.962712 4.859438 237 V 2.967994 5.065583 238 V 2.994415 4.834686 239 V 3.066806 5.296724 240 V 3.072181 5.155124 241 V 3.099715 5.539158 242 V 3.117850 5.613364 243 V 3.135494 5.696746 244 V 3.165914 5.269255 245 V 3.184441 5.112540 246 V 3.202235 5.374772 247 V 3.248598 5.123451 248 V 3.257768 5.368218 249 V 3.263530 5.385380 250 V 3.285703 5.154272 251 V 3.292515 5.062746 252 V 3.309718 5.097656 253 V 3.317682 5.492956 254 V 3.326553 5.606244 255 V 3.343734 5.291712 256 V 3.367199 5.302646 257 V 3.393044 5.374716 258 V 3.399314 5.570833 259 V 3.434410 6.325513 260 V 3.443882 6.283937 261 V 3.459832 5.664179 262 V 3.478309 5.366574 263 V 3.495335 5.836287 264 V 3.522273 5.443103 265 V 3.542835 6.119616 266 V 3.556778 5.908649 267 V 3.572823 5.396673 268 V 3.592304 5.383503 269 V 3.600120 5.651066 270 V 3.608811 6.099546 271 V 3.631178 5.574885 272 V 3.647801 5.452445 273 V 3.657844 5.630756 274 V 3.684029 6.053458 275 V 3.713296 5.658913 276 V 3.728520 5.694535 277 V 3.733781 6.464090 278 V 3.748460 6.192594 279 V 3.758303 5.760785 280 V 3.780825 5.826701 281 V 3.844042 5.938165 282 V 3.868212 6.175876 283 V 3.914054 6.133984 284 V 3.918663 6.269292 285 V 3.932631 6.092504 286 V 3.948017 6.001791 287 V 3.965854 5.876019 288 V 4.057719 6.402146 289 V 4.067520 5.967335 290 V 4.117349 6.105104 291 V 4.143246 6.324415 292 V 4.229415 6.310644 293 V 4.265382 6.337842 294 V 4.531945 6.819564 295 V 4.563144 7.033072 296 V 4.636920 7.072414 297 V 4.766903 7.515835 298 V 4.817342 7.675373 299 V 5.028433 8.158289 300 V 5.291814 8.351760 301 V 14.856676 37.504829 302 V 23.657131 60.280408 303 V 23.945796 60.321110 304 V 23.997417 60.357275 305 V 24.011901 60.375820 306 V 24.067072 60.397918 307 V 24.101339 60.450776 308 V 24.127366 60.447976 309 V 24.159195 60.443584 Total kinetic energy from orbitals= 3.347845904128D+02 ******************************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: C8H11B Markovnikov BH3 styrene TS Storage needed: 287972 in NPA, 383278 in NBO (********** available) GSVD: LWork= 42351 too small for GESVD, short by 62460 words or 62460 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99915 -10.04099 2 C 1 S Val( 2S) 0.94860 -0.17656 3 C 1 S Ryd( 3S) 0.00121 1.27443 4 C 1 S Ryd( 4S) 0.00011 1.60519 5 C 1 S Ryd( 5S) 0.00000 20.49732 6 C 1 px Val( 2p) 1.10753 -0.06280 7 C 1 px Ryd( 4p) 0.00538 0.95601 8 C 1 px Ryd( 3p) 0.00034 0.42747 9 C 1 px Ryd( 5p) 0.00015 3.39388 10 C 1 py Val( 2p) 1.12720 -0.06582 11 C 1 py Ryd( 4p) 0.00602 0.97796 12 C 1 py Ryd( 3p) 0.00028 0.41312 13 C 1 py Ryd( 5p) 0.00013 3.41418 14 C 1 pz Val( 2p) 0.99440 -0.12034 15 C 1 pz Ryd( 4p) 0.00109 0.50931 16 C 1 pz Ryd( 3p) 0.00032 0.31203 17 C 1 pz Ryd( 5p) 0.00002 2.74868 18 C 1 dxy Ryd( 3d) 0.00073 2.26346 19 C 1 dxy Ryd( 4d) 0.00084 3.56592 20 C 1 dxz Ryd( 3d) 0.00026 1.43574 21 C 1 dxz Ryd( 4d) 0.00010 2.97182 22 C 1 dyz Ryd( 3d) 0.00026 1.41289 23 C 1 dyz Ryd( 4d) 0.00009 2.94672 24 C 1 dx2y2 Ryd( 3d) 0.00080 2.09691 25 C 1 dx2y2 Ryd( 4d) 0.00038 3.50906 26 C 1 dz2 Ryd( 3d) 0.00133 1.84784 27 C 1 dz2 Ryd( 4d) 0.00009 3.23453 28 C 2 S Cor( 1S) 1.99915 -10.04147 29 C 2 S Val( 2S) 0.95207 -0.17781 30 C 2 S Ryd( 3S) 0.00113 1.11405 31 C 2 S Ryd( 4S) 0.00011 1.29586 32 C 2 S Ryd( 5S) 0.00001 21.12250 33 C 2 px Val( 2p) 1.16688 -0.06618 34 C 2 px Ryd( 4p) 0.00669 1.07354 35 C 2 px Ryd( 3p) 0.00026 0.38361 36 C 2 px Ryd( 5p) 0.00006 3.43122 37 C 2 py Val( 2p) 1.06654 -0.06091 38 C 2 py Ryd( 4p) 0.00459 0.79753 39 C 2 py Ryd( 3p) 0.00046 0.49366 40 C 2 py Ryd( 5p) 0.00020 3.41188 41 C 2 pz Val( 2p) 0.98790 -0.11989 42 C 2 pz Ryd( 4p) 0.00121 0.50694 43 C 2 pz Ryd( 3p) 0.00031 0.30768 44 C 2 pz Ryd( 5p) 0.00002 2.74665 45 C 2 dxy Ryd( 3d) 0.00079 2.10518 46 C 2 dxy Ryd( 4d) 0.00046 3.46597 47 C 2 dxz Ryd( 3d) 0.00035 1.40631 48 C 2 dxz Ryd( 4d) 0.00005 2.87554 49 C 2 dyz Ryd( 3d) 0.00019 1.49989 50 C 2 dyz Ryd( 4d) 0.00013 2.96732 51 C 2 dx2y2 Ryd( 3d) 0.00077 2.26538 52 C 2 dx2y2 Ryd( 4d) 0.00076 3.52274 53 C 2 dz2 Ryd( 3d) 0.00132 1.85933 54 C 2 dz2 Ryd( 4d) 0.00009 3.18999 55 C 3 S Cor( 1S) 1.99916 -10.04095 56 C 3 S Val( 2S) 0.94929 -0.17655 57 C 3 S Ryd( 3S) 0.00120 1.30698 58 C 3 S Ryd( 4S) 0.00011 1.34517 59 C 3 S Ryd( 5S) 0.00000 20.68831 60 C 3 px Val( 2p) 1.07122 -0.05940 61 C 3 px Ryd( 4p) 0.00452 0.83854 62 C 3 px Ryd( 3p) 0.00035 0.51010 63 C 3 px Ryd( 5p) 0.00019 3.39208 64 C 3 py Val( 2p) 1.16264 -0.06647 65 C 3 py Ryd( 4p) 0.00690 1.09586 66 C 3 py Ryd( 3p) 0.00024 0.35020 67 C 3 py Ryd( 5p) 0.00007 3.42917 68 C 3 pz Val( 2p) 0.99078 -0.11932 69 C 3 pz Ryd( 4p) 0.00105 0.51460 70 C 3 pz Ryd( 3p) 0.00031 0.31622 71 C 3 pz Ryd( 5p) 0.00003 2.76063 72 C 3 dxy Ryd( 3d) 0.00074 2.13666 73 C 3 dxy Ryd( 4d) 0.00052 3.52052 74 C 3 dxz Ryd( 3d) 0.00025 1.48177 75 C 3 dxz Ryd( 4d) 0.00012 3.01728 76 C 3 dyz Ryd( 3d) 0.00032 1.37751 77 C 3 dyz Ryd( 4d) 0.00006 2.91492 78 C 3 dx2y2 Ryd( 3d) 0.00076 2.23256 79 C 3 dx2y2 Ryd( 4d) 0.00071 3.55695 80 C 3 dz2 Ryd( 3d) 0.00131 1.85432 81 C 3 dz2 Ryd( 4d) 0.00009 3.24292 82 C 4 S Cor( 1S) 1.99905 -10.03874 83 C 4 S Val( 2S) 0.93725 -0.16685 84 C 4 S Ryd( 4S) 0.00111 1.21724 85 C 4 S Ryd( 3S) 0.00016 0.69045 86 C 4 S Ryd( 5S) 0.00002 21.64139 87 C 4 px Val( 2p) 1.11845 -0.06778 88 C 4 px Ryd( 4p) 0.00445 1.13171 89 C 4 px Ryd( 3p) 0.00035 0.52180 90 C 4 px Ryd( 5p) 0.00013 3.46981 91 C 4 py Val( 2p) 1.12177 -0.05821 92 C 4 py Ryd( 4p) 0.00498 0.98747 93 C 4 py Ryd( 3p) 0.00030 0.54715 94 C 4 py Ryd( 5p) 0.00012 3.46410 95 C 4 pz Val( 2p) 0.98133 -0.11923 96 C 4 pz Ryd( 4p) 0.00092 0.56130 97 C 4 pz Ryd( 3p) 0.00047 0.37702 98 C 4 pz Ryd( 5p) 0.00002 2.80554 99 C 4 dxy Ryd( 3d) 0.00076 2.18770 100 C 4 dxy Ryd( 4d) 0.00086 3.62852 101 C 4 dxz Ryd( 3d) 0.00029 1.41053 102 C 4 dxz Ryd( 4d) 0.00012 3.03494 103 C 4 dyz Ryd( 3d) 0.00032 1.41084 104 C 4 dyz Ryd( 4d) 0.00006 3.01963 105 C 4 dx2y2 Ryd( 3d) 0.00078 2.12896 106 C 4 dx2y2 Ryd( 4d) 0.00035 3.58385 107 C 4 dz2 Ryd( 3d) 0.00126 1.83116 108 C 4 dz2 Ryd( 4d) 0.00006 3.28962 109 C 5 S Cor( 1S) 1.99895 -10.05104 110 C 5 S Val( 2S) 0.87286 -0.14331 111 C 5 S Ryd( 3S) 0.00064 1.05775 112 C 5 S Ryd( 4S) 0.00020 1.88155 113 C 5 S Ryd( 5S) 0.00001 20.69480 114 C 5 px Val( 2p) 1.06452 -0.08014 115 C 5 px Ryd( 4p) 0.00726 1.17795 116 C 5 px Ryd( 3p) 0.00020 0.84841 117 C 5 px Ryd( 5p) 0.00012 3.36977 118 C 5 py Val( 2p) 1.10305 -0.08182 119 C 5 py Ryd( 4p) 0.00609 1.14524 120 C 5 py Ryd( 3p) 0.00035 0.78442 121 C 5 py Ryd( 5p) 0.00014 3.41471 122 C 5 pz Val( 2p) 1.02027 -0.12016 123 C 5 pz Ryd( 3p) 0.00200 0.60120 124 C 5 pz Ryd( 4p) 0.00024 0.66755 125 C 5 pz Ryd( 5p) 0.00005 2.58126 126 C 5 dxy Ryd( 3d) 0.00111 2.34957 127 C 5 dxy Ryd( 4d) 0.00080 3.58264 128 C 5 dxz Ryd( 3d) 0.00041 1.16967 129 C 5 dxz Ryd( 4d) 0.00021 3.48003 130 C 5 dyz Ryd( 3d) 0.00006 1.18113 131 C 5 dyz Ryd( 4d) 0.00035 3.41589 132 C 5 dx2y2 Ryd( 3d) 0.00102 2.22458 133 C 5 dx2y2 Ryd( 4d) 0.00080 3.55311 134 C 5 dz2 Ryd( 3d) 0.00118 1.76819 135 C 5 dz2 Ryd( 4d) 0.00013 3.54553 136 C 6 S Cor( 1S) 1.99906 -10.04136 137 C 6 S Val( 2S) 0.93719 -0.17040 138 C 6 S Ryd( 4S) 0.00128 1.10049 139 C 6 S Ryd( 3S) 0.00010 0.71179 140 C 6 S Ryd( 5S) 0.00002 21.65869 141 C 6 px Val( 2p) 1.07719 -0.06565 142 C 6 px Ryd( 4p) 0.00405 0.95920 143 C 6 px Ryd( 3p) 0.00049 0.49125 144 C 6 px Ryd( 5p) 0.00016 3.49073 145 C 6 py Val( 2p) 1.15475 -0.06803 146 C 6 py Ryd( 4p) 0.00590 1.08322 147 C 6 py Ryd( 3p) 0.00030 0.37604 148 C 6 py Ryd( 5p) 0.00011 3.55674 149 C 6 pz Val( 2p) 0.99023 -0.12272 150 C 6 pz Ryd( 4p) 0.00091 0.53237 151 C 6 pz Ryd( 3p) 0.00042 0.34582 152 C 6 pz Ryd( 5p) 0.00004 2.78466 153 C 6 dxy Ryd( 3d) 0.00082 2.02274 154 C 6 dxy Ryd( 4d) 0.00064 3.60954 155 C 6 dxz Ryd( 3d) 0.00026 1.38586 156 C 6 dxz Ryd( 4d) 0.00014 3.10383 157 C 6 dyz Ryd( 3d) 0.00032 1.30269 158 C 6 dyz Ryd( 4d) 0.00004 3.03250 159 C 6 dx2y2 Ryd( 3d) 0.00074 2.16276 160 C 6 dx2y2 Ryd( 4d) 0.00062 3.66093 161 C 6 dz2 Ryd( 3d) 0.00129 1.79517 162 C 6 dz2 Ryd( 4d) 0.00005 3.36554 163 H 7 S Val( 1S) 0.79344 0.03162 164 H 7 S Ryd( 2S) 0.00077 1.26909 165 H 7 S Ryd( 3S) 0.00013 1.80794 166 H 7 px Ryd( 2p) 0.00009 2.60622 167 H 7 py Ryd( 2p) 0.00041 2.86640 168 H 7 pz Ryd( 2p) 0.00019 1.93793 169 C 8 S Cor( 1S) 1.99907 -10.09465 170 C 8 S Val( 2S) 0.96321 -0.23829 171 C 8 S Ryd( 4S) 0.00152 1.05917 172 C 8 S Ryd( 3S) 0.00032 0.97153 173 C 8 S Ryd( 5S) 0.00001 22.94143 174 C 8 px Val( 2p) 1.02693 -0.10738 175 C 8 px Ryd( 4p) 0.00215 0.69725 176 C 8 px Ryd( 3p) 0.00043 0.54754 177 C 8 px Ryd( 5p) 0.00011 3.55845 178 C 8 py Val( 2p) 1.17240 -0.11131 179 C 8 py Ryd( 4p) 0.00694 0.86167 180 C 8 py Ryd( 3p) 0.00030 0.45817 181 C 8 py Ryd( 5p) 0.00009 3.50966 182 C 8 pz Val( 2p) 0.92098 -0.14266 183 C 8 pz Ryd( 4p) 0.00232 0.56749 184 C 8 pz Ryd( 3p) 0.00024 0.46387 185 C 8 pz Ryd( 5p) 0.00006 2.88004 186 C 8 dxy Ryd( 3d) 0.00196 1.75302 187 C 8 dxy Ryd( 4d) 0.00026 3.65803 188 C 8 dxz Ryd( 3d) 0.00100 1.44289 189 C 8 dxz Ryd( 4d) 0.00020 3.32518 190 C 8 dyz Ryd( 3d) 0.00050 1.34703 191 C 8 dyz Ryd( 4d) 0.00007 3.15933 192 C 8 dx2y2 Ryd( 3d) 0.00089 1.64360 193 C 8 dx2y2 Ryd( 4d) 0.00063 3.62120 194 C 8 dz2 Ryd( 3d) 0.00144 1.44991 195 C 8 dz2 Ryd( 4d) 0.00013 3.38580 196 C 9 S Cor( 1S) 1.99911 -10.03093 197 C 9 S Val( 2S) 1.02338 -0.23639 198 C 9 S Ryd( 4S) 0.00043 0.91710 199 C 9 S Ryd( 3S) 0.00032 0.74807 200 C 9 S Ryd( 5S) 0.00000 23.09429 201 C 9 px Val( 2p) 1.15966 -0.10142 202 C 9 px Ryd( 4p) 0.00285 0.67747 203 C 9 px Ryd( 3p) 0.00018 0.30167 204 C 9 px Ryd( 5p) 0.00008 3.27689 205 C 9 py Val( 2p) 1.17923 -0.09409 206 C 9 py Ryd( 4p) 0.00260 0.68601 207 C 9 py Ryd( 3p) 0.00015 0.31356 208 C 9 py Ryd( 5p) 0.00010 3.33539 209 C 9 pz Val( 2p) 1.12485 -0.12965 210 C 9 pz Ryd( 4p) 0.00307 0.64598 211 C 9 pz Ryd( 3p) 0.00024 0.36656 212 C 9 pz Ryd( 5p) 0.00005 3.09366 213 C 9 dxy Ryd( 3d) 0.00249 1.51465 214 C 9 dxy Ryd( 4d) 0.00008 3.52028 215 C 9 dxz Ryd( 3d) 0.00090 1.28846 216 C 9 dxz Ryd( 4d) 0.00014 3.41179 217 C 9 dyz Ryd( 3d) 0.00129 1.24015 218 C 9 dyz Ryd( 4d) 0.00014 3.35083 219 C 9 dx2y2 Ryd( 3d) 0.00027 1.29744 220 C 9 dx2y2 Ryd( 4d) 0.00040 3.41291 221 C 9 dz2 Ryd( 3d) 0.00274 1.44541 222 C 9 dz2 Ryd( 4d) 0.00010 3.51500 223 H 10 S Val( 1S) 0.76479 0.04961 224 H 10 S Ryd( 2S) 0.00053 0.73178 225 H 10 S Ryd( 3S) 0.00013 2.13605 226 H 10 px Ryd( 2p) 0.00026 2.54480 227 H 10 py Ryd( 2p) 0.00016 2.31966 228 H 10 pz Ryd( 2p) 0.00028 2.30549 229 H 11 S Val( 1S) 0.77369 0.04563 230 H 11 S Ryd( 2S) 0.00067 0.74989 231 H 11 S Ryd( 3S) 0.00011 2.13188 232 H 11 px Ryd( 2p) 0.00019 2.26199 233 H 11 py Ryd( 2p) 0.00036 2.69885 234 H 11 pz Ryd( 2p) 0.00024 2.20321 235 H 12 S Val( 1S) 0.76901 0.04278 236 H 12 S Ryd( 2S) 0.00065 1.24293 237 H 12 S Ryd( 3S) 0.00014 1.79656 238 H 12 px Ryd( 2p) 0.00010 2.53931 239 H 12 py Ryd( 2p) 0.00043 2.89723 240 H 12 pz Ryd( 2p) 0.00016 2.03698 241 H 13 S Val( 1S) 0.78517 0.04355 242 H 13 S Ryd( 2S) 0.00071 1.34726 243 H 13 S Ryd( 3S) 0.00013 1.79235 244 H 13 px Ryd( 2p) 0.00020 2.73404 245 H 13 py Ryd( 2p) 0.00029 2.77960 246 H 13 pz Ryd( 2p) 0.00021 1.95265 247 H 14 S Val( 1S) 0.79041 0.03927 248 H 14 S Ryd( 2S) 0.00055 1.09452 249 H 14 S Ryd( 3S) 0.00015 1.98183 250 H 14 px Ryd( 2p) 0.00009 2.59077 251 H 14 py Ryd( 2p) 0.00038 2.85099 252 H 14 pz Ryd( 2p) 0.00020 1.91460 253 H 15 S Val( 1S) 0.79112 0.03902 254 H 15 S Ryd( 2S) 0.00044 1.03371 255 H 15 S Ryd( 3S) 0.00015 2.01031 256 H 15 px Ryd( 2p) 0.00039 2.86626 257 H 15 py Ryd( 2p) 0.00006 2.55706 258 H 15 pz Ryd( 2p) 0.00020 1.91339 259 H 16 S Val( 1S) 0.79022 0.03799 260 H 16 S Ryd( 2S) 0.00055 1.05633 261 H 16 S Ryd( 3S) 0.00015 1.97759 262 H 16 px Ryd( 2p) 0.00020 2.69824 263 H 16 py Ryd( 2p) 0.00026 2.73295 264 H 16 pz Ryd( 2p) 0.00020 1.91375 265 H 17 S Val( 1S) 0.86412 -0.02843 266 H 17 S Ryd( 2S) 0.00123 0.71668 267 H 17 S Ryd( 3S) 0.00011 2.20911 268 H 17 px Ryd( 2p) 0.00022 2.19690 269 H 17 py Ryd( 2p) 0.00023 2.14850 270 H 17 pz Ryd( 2p) 0.00052 2.31929 271 B 18 S Cor( 1S) 1.99921 -6.60536 272 B 18 S Val( 2S) 0.82862 0.01160 273 B 18 S Ryd( 4S) 0.00060 0.68484 274 B 18 S Ryd( 3S) 0.00024 0.44147 275 B 18 S Ryd( 5S) 0.00001 13.84240 276 B 18 px Val( 2p) 0.85953 0.03349 277 B 18 px Ryd( 4p) 0.00121 0.78272 278 B 18 px Ryd( 3p) 0.00012 0.51052 279 B 18 px Ryd( 5p) 0.00014 1.53354 280 B 18 py Val( 2p) 0.92354 0.03754 281 B 18 py Ryd( 4p) 0.00104 0.72210 282 B 18 py Ryd( 3p) 0.00008 0.48656 283 B 18 py Ryd( 5p) 0.00006 1.54203 284 B 18 pz Val( 2p) 0.64537 0.03758 285 B 18 pz Ryd( 4p) 0.00147 0.70617 286 B 18 pz Ryd( 3p) 0.00030 0.42787 287 B 18 pz Ryd( 5p) 0.00017 1.40656 288 B 18 dxy Ryd( 4d) 0.00129 2.27182 289 B 18 dxy Ryd( 3d) 0.00030 1.55871 290 B 18 dxz Ryd( 4d) 0.00038 2.14898 291 B 18 dxz Ryd( 3d) 0.00026 1.24279 292 B 18 dyz Ryd( 4d) 0.00023 2.10643 293 B 18 dyz Ryd( 3d) 0.00021 1.09036 294 B 18 dx2y2 Ryd( 4d) 0.00025 2.10560 295 B 18 dx2y2 Ryd( 3d) 0.00040 1.26176 296 B 18 dz2 Ryd( 4d) 0.00090 2.25429 297 B 18 dz2 Ryd( 3d) 0.00021 1.45010 298 H 19 S Val( 1S) 0.98149 0.00403 299 H 19 S Ryd( 2S) 0.00060 0.55229 300 H 19 S Ryd( 3S) 0.00008 2.21365 301 H 19 px Ryd( 2p) 0.00045 2.56493 302 H 19 py Ryd( 2p) 0.00017 2.10956 303 H 19 pz Ryd( 2p) 0.00009 2.03848 304 H 20 S Val( 1S) 0.98660 0.00172 305 H 20 S Ryd( 2S) 0.00063 0.57608 306 H 20 S Ryd( 3S) 0.00007 2.22938 307 H 20 px Ryd( 2p) 0.00007 2.04372 308 H 20 py Ryd( 2p) 0.00047 2.54066 309 H 20 pz Ryd( 2p) 0.00019 2.14829 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 8 Population inversion found on atom C 9 Population inversion found on atom B 18 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.19681 1.99915 4.17773 0.01994 6.19681 C 2 -0.19249 1.99915 4.17339 0.01995 6.19249 C 3 -0.19293 1.99916 4.17394 0.01984 6.19293 C 4 -0.17573 1.99905 4.15880 0.01788 6.17573 C 5 -0.08303 1.99895 4.06070 0.02338 6.08303 C 6 -0.17711 1.99906 4.15935 0.01871 6.17711 H 7 0.20497 0.00000 0.79344 0.00159 0.79503 C 8 -0.10416 1.99907 4.08352 0.02156 6.10416 C 9 -0.50486 1.99911 4.48711 0.01864 6.50486 H 10 0.23384 0.00000 0.76479 0.00137 0.76616 H 11 0.22473 0.00000 0.77369 0.00158 0.77527 H 12 0.22950 0.00000 0.76901 0.00149 0.77050 H 13 0.21330 0.00000 0.78517 0.00153 0.78670 H 14 0.20822 0.00000 0.79041 0.00137 0.79178 H 15 0.20763 0.00000 0.79112 0.00125 0.79237 H 16 0.20841 0.00000 0.79022 0.00137 0.79159 H 17 0.13358 0.00000 0.86412 0.00230 0.86642 B 18 -0.26614 1.99921 3.25707 0.00986 5.26614 H 19 0.01712 0.00000 0.98149 0.00139 0.98288 H 20 0.01197 0.00000 0.98660 0.00143 0.98803 ======================================================================= * Total * 0.00000 17.99190 45.82166 0.18643 64.00000 Natural Population -------------------------------------------------------- Core 17.99190 ( 99.9550% of 18) Valence 45.82166 ( 99.6123% of 46) Natural Minimal Basis 63.81357 ( 99.7087% of 64) Natural Rydberg Basis 0.18643 ( 0.2913% of 64) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 2 [core]2S( 0.95)2p( 3.22)4p( 0.01) C 3 [core]2S( 0.95)2p( 3.22)4p( 0.01) C 4 [core]2S( 0.94)2p( 3.22)4p( 0.01) C 5 [core]2S( 0.87)2p( 3.19)4p( 0.01) C 6 [core]2S( 0.94)2p( 3.22)4p( 0.01) H 7 1S( 0.79) C 8 [core]2S( 0.96)2p( 3.12)3d( 0.01)4p( 0.01) C 9 [core]2S( 1.02)2p( 3.46)3d( 0.01)4p( 0.01) H 10 1S( 0.76) H 11 1S( 0.77) H 12 1S( 0.77) H 13 1S( 0.79) H 14 1S( 0.79) H 15 1S( 0.79) H 16 1S( 0.79) H 17 1S( 0.86) B 18 [core]2S( 0.83)2p( 2.43) H 19 1S( 0.98) H 20 1S( 0.99) 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 58.60120 5.39880 9 18 0 5 5 6 0.70 2(2) 1.90 58.60120 5.39880 9 18 0 5 5 6 0.70 3(1) 1.80 58.60120 5.39880 9 18 0 5 5 6 0.70 4(2) 1.80 58.60120 5.39880 9 18 0 5 5 6 0.70 5(1) 1.70 58.60120 5.39880 9 18 0 5 5 6 0.70 6(2) 1.70 58.60120 5.39880 9 18 0 5 5 6 0.70 7(1) 1.60 61.73072 2.26928 9 23 0 0 0 4 0.44 8(2) 1.60 61.10897 2.89103 9 22 0 1 1 4 0.44 9(3) 1.60 61.73072 2.26928 9 23 0 0 0 4 0.44 10(4) 1.60 61.70031 2.29969 9 23 0 0 0 4 0.46 11(5) 1.60 61.10897 2.89103 9 22 0 1 1 4 0.44 12(6) 1.60 61.73072 2.26928 9 23 0 0 0 4 0.44 13(7) 1.60 61.70031 2.29969 9 23 0 0 0 4 0.46 14(8) 1.60 61.10897 2.89103 9 22 0 1 1 4 0.44 15(9) 1.60 61.73072 2.26928 9 23 0 0 0 4 0.44 16(1) 1.50 61.66290 2.33710 9 23 0 0 0 5 0.64 17(2) 1.50 61.73072 2.26928 9 23 0 0 0 4 0.44 18(3) 1.50 61.70031 2.29969 9 23 0 0 0 4 0.46 19(4) 1.50 61.10897 2.89103 9 22 0 1 1 4 0.44 20(5) 1.50 61.73072 2.26928 9 23 0 0 0 4 0.44 21(6) 1.50 61.70031 2.29969 9 23 0 0 0 4 0.46 22(7) 1.50 61.10897 2.89103 9 22 0 1 1 4 0.44 23(8) 1.50 61.73072 2.26928 9 23 0 0 0 4 0.44 24(9) 1.50 61.70031 2.29969 9 23 0 0 0 4 0.46 25(1) 1.60 61.73072 2.26928 9 23 0 0 0 4 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 17.99185 ( 99.955% of 18) Valence Lewis 43.73887 ( 95.085% of 46) ================== ============================ Total Lewis 61.73072 ( 96.454% of 64) ----------------------------------------------------- Valence non-Lewis 2.15196 ( 3.362% of 64) Rydberg non-Lewis 0.11732 ( 0.183% of 64) ================== ============================ Total non-Lewis 2.26928 ( 3.546% of 64) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97882) BD ( 1) C 1 - C 2 ( 50.11%) 0.7079* C 1 s( 35.79%)p 1.79( 64.10%)d 0.00( 0.11%) 0.0001 0.5981 -0.0131 -0.0005 -0.0003 0.2813 -0.0446 -0.0011 -0.0015 0.7480 -0.0053 0.0129 0.0010 0.0118 -0.0032 -0.0001 -0.0001 0.0058 0.0078 0.0018 -0.0010 -0.0001 0.0006 -0.0172 -0.0070 -0.0255 0.0045 ( 49.89%) 0.7063* C 2 s( 35.69%)p 1.80( 64.19%)d 0.00( 0.11%) 0.0001 0.5973 -0.0118 -0.0008 0.0002 -0.2258 -0.0325 0.0085 -0.0018 -0.7672 0.0313 0.0096 -0.0004 -0.0131 -0.0025 0.0005 -0.0001 0.0142 0.0048 0.0023 -0.0013 0.0007 0.0003 -0.0112 -0.0092 -0.0259 0.0052 2. (1.65728) BD ( 2) C 1 - C 2 ( 50.26%) 0.7089* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0016 -0.0008 -0.0000 -0.0002 -0.0709 -0.0012 0.0015 -0.0000 0.0096 0.0001 -0.0002 -0.0001 0.9970 0.0170 -0.0156 0.0019 -0.0011 -0.0003 -0.0061 0.0013 0.0146 0.0063 0.0002 -0.0001 -0.0009 0.0002 ( 49.74%) 0.7053* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0011 -0.0005 -0.0004 -0.0000 -0.0715 -0.0013 -0.0013 -0.0000 0.0049 0.0003 0.0005 0.0001 0.9970 0.0180 0.0158 0.0021 0.0004 0.0005 -0.0137 -0.0023 -0.0088 -0.0056 0.0009 0.0003 -0.0018 -0.0001 3. (1.97775) BD ( 1) C 1 - C 6 ( 49.64%) 0.7046* C 1 s( 35.67%)p 1.80( 64.22%)d 0.00( 0.11%) 0.0001 0.5971 -0.0108 -0.0005 0.0004 -0.7765 0.0093 -0.0130 -0.0017 -0.1845 0.0440 0.0021 0.0015 -0.0544 0.0001 -0.0009 -0.0001 0.0019 0.0056 0.0044 0.0000 -0.0002 0.0006 0.0181 0.0090 -0.0257 0.0045 ( 50.36%) 0.7096* C 6 s( 36.00%)p 1.77( 63.89%)d 0.00( 0.10%) 0.0000 0.5997 -0.0188 -0.0001 0.0001 0.7852 -0.0242 -0.0089 -0.0004 0.1333 0.0368 -0.0065 0.0012 0.0506 -0.0022 -0.0010 -0.0000 0.0116 0.0029 0.0032 0.0004 0.0003 0.0004 0.0116 0.0110 -0.0247 0.0034 4. (1.97915) BD ( 1) C 1 - H 16 ( 60.48%) 0.7777* C 1 s( 28.41%)p 2.52( 71.54%)d 0.00( 0.04%) 0.0004 -0.5327 -0.0198 -0.0007 0.0001 -0.5565 -0.0101 0.0017 0.0011 0.6351 0.0130 -0.0013 -0.0014 -0.0449 -0.0008 0.0002 0.0001 0.0163 0.0100 -0.0008 -0.0005 0.0013 0.0008 0.0023 0.0014 0.0066 0.0044 ( 39.52%) 0.6287* H 16 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0006 -0.0010 0.0134 -0.0155 0.0011 5. (1.97904) BD ( 1) C 2 - C 3 ( 49.94%) 0.7067* C 2 s( 35.64%)p 1.80( 64.25%)d 0.00( 0.11%) 0.0000 0.5969 -0.0110 -0.0000 0.0004 -0.5100 -0.0174 0.0115 -0.0017 0.6153 -0.0414 -0.0055 -0.0005 -0.0403 -0.0011 0.0009 -0.0001 -0.0179 -0.0099 0.0035 -0.0008 -0.0015 -0.0006 0.0027 -0.0028 -0.0254 0.0048 ( 50.06%) 0.7075* C 3 s( 35.73%)p 1.80( 64.16%)d 0.00( 0.11%) 0.0001 0.5976 -0.0130 -0.0002 -0.0004 0.5517 -0.0429 0.0039 -0.0012 -0.5774 -0.0128 -0.0119 -0.0015 0.0417 -0.0031 0.0004 0.0000 -0.0165 -0.0103 0.0026 -0.0003 -0.0013 -0.0008 -0.0077 0.0008 -0.0252 0.0043 6. (1.97954) BD ( 1) C 2 - H 15 ( 60.44%) 0.7774* C 2 s( 28.54%)p 2.50( 71.41%)d 0.00( 0.05%) -0.0004 0.5339 0.0189 0.0008 -0.0005 0.8254 0.0159 0.0019 -0.0018 0.1710 0.0030 0.0004 -0.0003 0.0577 0.0010 0.0001 -0.0001 0.0069 0.0038 0.0018 0.0012 0.0005 0.0003 0.0155 0.0091 -0.0065 -0.0044 ( 39.56%) 0.6290* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0003 0.0010 -0.0202 -0.0041 -0.0015 7. (1.97803) BD ( 1) C 3 - C 4 ( 49.66%) 0.7047* C 3 s( 35.82%)p 1.79( 64.06%)d 0.00( 0.11%) 0.0001 0.5984 -0.0108 -0.0009 0.0005 -0.7854 0.0248 -0.0109 -0.0012 -0.1353 -0.0372 -0.0071 -0.0021 -0.0568 0.0020 -0.0010 -0.0002 0.0120 0.0024 0.0045 0.0000 0.0008 0.0002 0.0138 0.0104 -0.0256 0.0045 ( 50.34%) 0.7095* C 4 s( 35.95%)p 1.78( 63.95%)d 0.00( 0.10%) 0.0000 0.5993 0.0180 0.0000 -0.0001 0.7755 -0.0080 -0.0095 0.0007 0.1806 -0.0425 0.0021 -0.0012 0.0590 -0.0003 -0.0007 0.0002 0.0005 0.0057 0.0044 0.0003 -0.0002 0.0006 0.0167 0.0095 -0.0240 0.0039 8. (1.66463) BD ( 2) C 3 - C 4 ( 50.37%) 0.7097* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0003 -0.0012 -0.0001 -0.0002 -0.0726 -0.0005 0.0004 -0.0007 0.0023 -0.0001 -0.0001 0.0003 0.9969 0.0164 -0.0160 0.0026 0.0008 0.0003 -0.0109 -0.0052 -0.0125 -0.0018 0.0007 0.0004 -0.0021 -0.0001 ( 49.63%) 0.7045* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0047 0.0018 -0.0014 0.0000 -0.0729 -0.0005 -0.0009 0.0002 0.0023 -0.0011 -0.0000 0.0000 0.9970 0.0096 0.0180 0.0021 0.0012 -0.0004 0.0135 0.0067 -0.0082 0.0013 -0.0006 -0.0007 0.0007 0.0018 9. (1.97928) BD ( 1) C 3 - H 14 ( 60.47%) 0.7776* C 3 s( 28.32%)p 2.53( 71.63%)d 0.00( 0.04%) -0.0004 0.5318 0.0198 0.0008 -0.0001 0.2647 0.0052 -0.0010 -0.0002 0.8035 0.0156 -0.0019 -0.0020 0.0176 0.0000 -0.0000 -0.0000 0.0088 0.0064 -0.0001 -0.0001 0.0004 0.0005 -0.0135 -0.0082 -0.0068 -0.0043 ( 39.53%) 0.6287* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 0.0010 -0.0060 -0.0198 -0.0004 10. (1.97113) BD ( 1) C 4 - C 5 ( 48.77%) 0.6984* C 4 s( 35.38%)p 1.82( 64.51%)d 0.00( 0.11%) 0.0001 0.5948 0.0020 0.0016 0.0018 -0.2839 0.0233 0.0031 0.0020 -0.7507 -0.0015 0.0124 -0.0020 -0.0162 0.0014 -0.0002 0.0003 0.0066 0.0079 0.0019 -0.0009 -0.0001 0.0006 -0.0161 -0.0078 -0.0247 0.0031 ( 51.23%) 0.7157* C 5 s( 34.24%)p 1.92( 65.70%)d 0.00( 0.06%) -0.0000 0.5852 0.0006 0.0014 0.0007 0.2427 0.0097 -0.0010 -0.0000 0.7732 -0.0066 -0.0064 0.0004 0.0072 0.0001 -0.0006 0.0001 0.0027 0.0100 0.0017 -0.0003 -0.0000 0.0004 -0.0025 -0.0143 -0.0150 -0.0067 11. (1.97770) BD ( 1) C 4 - H 13 ( 60.71%) 0.7792* C 4 s( 28.53%)p 2.50( 71.42%)d 0.00( 0.04%) -0.0004 0.5339 -0.0161 -0.0016 -0.0014 -0.5570 -0.0120 0.0018 0.0018 0.6342 0.0050 0.0019 -0.0013 -0.0396 -0.0030 -0.0003 -0.0001 -0.0142 -0.0108 0.0020 -0.0005 -0.0012 -0.0005 0.0025 -0.0037 -0.0096 -0.0029 ( 39.29%) 0.6268* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 0.0006 0.0135 -0.0157 0.0000 12. (1.97096) BD ( 1) C 5 - C 6 ( 51.26%) 0.7159* C 5 s( 34.00%)p 1.94( 65.93%)d 0.00( 0.07%) -0.0000 0.5831 -0.0008 -0.0009 0.0002 0.5326 0.0085 -0.0018 0.0003 -0.6093 0.0108 0.0049 -0.0001 0.0642 0.0003 0.0004 0.0001 -0.0039 -0.0173 0.0023 0.0012 -0.0005 -0.0015 -0.0018 -0.0027 -0.0171 -0.0064 ( 48.74%) 0.6982* C 6 s( 35.71%)p 1.80( 64.19%)d 0.00( 0.10%) 0.0001 0.5975 -0.0017 0.0005 0.0018 -0.5527 0.0226 0.0092 0.0016 0.5784 0.0101 -0.0115 0.0024 -0.0320 0.0020 0.0012 0.0001 -0.0149 -0.0118 0.0030 -0.0002 -0.0017 -0.0006 -0.0067 0.0003 -0.0244 0.0021 13. (1.64505) BD ( 2) C 5 - C 6 ( 51.13%) 0.7150* C 5 s( 0.01%)p99.99( 99.96%)d 2.14( 0.03%) 0.0002 -0.0103 -0.0014 -0.0031 0.0001 -0.0815 -0.0047 -0.0007 -0.0005 0.0240 0.0005 0.0013 0.0001 0.9961 0.0027 0.0126 0.0054 0.0014 0.0003 0.0104 0.0085 -0.0033 -0.0063 0.0003 -0.0004 -0.0037 0.0016 ( 48.87%) 0.6991* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0001 -0.0065 -0.0018 -0.0016 -0.0004 -0.0601 -0.0014 0.0008 -0.0005 0.0044 -0.0002 0.0004 -0.0000 0.9978 0.0096 0.0163 0.0052 -0.0003 -0.0006 -0.0047 -0.0011 0.0167 0.0045 -0.0001 0.0000 -0.0019 0.0004 14. (1.97622) BD ( 1) C 5 - C 8 ( 49.78%) 0.7056* C 5 s( 31.65%)p 2.16( 68.30%)d 0.00( 0.05%) 0.0000 0.5626 0.0024 -0.0006 -0.0010 -0.8062 -0.0096 0.0056 0.0044 -0.1721 0.0041 0.0017 0.0005 -0.0561 0.0035 0.0003 0.0003 0.0044 0.0067 0.0024 0.0020 0.0007 0.0007 0.0035 0.0146 -0.0131 -0.0063 ( 50.22%) 0.7086* C 8 s( 33.15%)p 2.01( 66.75%)d 0.00( 0.10%) 0.0000 0.5757 0.0066 -0.0027 0.0013 0.7848 -0.0119 -0.0100 -0.0028 0.2067 0.0171 -0.0009 0.0026 0.0906 0.0080 -0.0045 -0.0005 0.0155 0.0018 0.0066 0.0007 0.0038 -0.0007 0.0162 0.0055 -0.0191 0.0009 15. (1.97869) BD ( 1) C 6 - H 7 ( 60.32%) 0.7766* C 6 s( 28.15%)p 2.55( 71.81%)d 0.00( 0.04%) 0.0004 -0.5303 -0.0170 0.0005 0.0017 0.2678 0.0121 -0.0008 -0.0015 0.8038 0.0080 0.0021 -0.0027 0.0091 0.0014 0.0002 -0.0001 -0.0095 -0.0066 -0.0006 0.0005 -0.0006 -0.0000 0.0079 0.0107 0.0096 0.0033 ( 39.68%) 0.6299* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0015 -0.0008 -0.0066 -0.0199 -0.0001 16. (1.97120) BD ( 1) C 8 - C 9 ( 51.52%) 0.7178* C 8 s( 30.38%)p 2.29( 69.54%)d 0.00( 0.08%) -0.0000 0.5509 0.0159 -0.0001 -0.0005 -0.4547 0.0123 0.0067 0.0007 0.4311 0.0135 -0.0077 0.0037 -0.5487 0.0355 -0.0027 -0.0040 -0.0218 -0.0020 0.0043 0.0087 -0.0081 -0.0060 -0.0010 -0.0005 -0.0106 0.0029 ( 48.48%) 0.6963* C 9 s( 31.16%)p 2.20( 68.62%)d 0.01( 0.22%) 0.0004 0.5581 0.0111 0.0021 0.0000 0.6402 -0.0189 -0.0091 0.0026 -0.5181 0.0206 0.0064 -0.0021 0.0806 0.0215 -0.0092 -0.0014 -0.0347 -0.0031 0.0200 0.0002 -0.0224 0.0022 0.0065 0.0002 0.0018 -0.0089 17. (1.97474) BD ( 1) C 8 - H 12 ( 61.65%) 0.7852* C 8 s( 26.42%)p 2.78( 73.52%)d 0.00( 0.06%) 0.0004 -0.5138 0.0101 -0.0063 0.0003 0.1523 -0.0024 0.0036 0.0006 0.8434 0.0102 0.0097 0.0027 0.0205 -0.0052 0.0016 0.0009 -0.0062 -0.0040 0.0004 0.0011 0.0001 -0.0000 0.0158 0.0108 0.0144 0.0016 ( 38.35%) 0.6193* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0022 -0.0005 -0.0039 -0.0209 -0.0004 18. (1.97217) BD ( 1) C 9 - H 10 ( 61.60%) 0.7848* C 9 s( 25.32%)p 2.95( 74.59%)d 0.00( 0.09%) 0.0006 -0.5032 0.0055 -0.0049 -0.0004 0.6521 0.0004 0.0021 -0.0002 0.3364 0.0210 0.0027 -0.0001 0.4548 -0.0093 0.0078 0.0005 -0.0207 -0.0041 -0.0124 -0.0051 -0.0108 -0.0035 0.0002 -0.0064 0.0097 -0.0001 ( 38.40%) 0.6197* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 -0.0003 -0.0146 -0.0107 -0.0077 19. (1.97621) BD ( 1) C 9 - H 11 ( 61.27%) 0.7827* C 9 s( 25.84%)p 2.87( 74.07%)d 0.00( 0.10%) -0.0004 0.5083 -0.0038 0.0010 -0.0000 0.2200 0.0219 -0.0011 -0.0001 0.7678 -0.0022 0.0004 -0.0014 -0.3195 0.0145 -0.0033 -0.0000 0.0223 0.0013 -0.0030 -0.0032 -0.0051 -0.0056 -0.0087 -0.0084 -0.0152 -0.0011 ( 38.73%) 0.6224* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0016 0.0004 -0.0085 -0.0187 0.0051 20. (1.65215) BD ( 1) C 9 - B 18 ( 65.96%) 0.8122* C 9 s( 17.45%)p 4.72( 82.31%)d 0.01( 0.24%) 0.0015 0.4175 0.0005 -0.0114 -0.0005 -0.3377 0.0070 -0.0050 0.0007 0.1635 -0.0052 0.0060 0.0003 0.8251 0.0369 -0.0015 0.0004 0.0011 0.0017 0.0119 -0.0048 -0.0201 0.0058 -0.0015 0.0000 0.0426 -0.0048 ( 34.04%) 0.5834* B 18 s( 21.88%)p 3.56( 77.96%)d 0.01( 0.15%) 0.0028 0.4674 -0.0164 -0.0091 -0.0014 -0.0077 -0.0020 -0.0082 -0.0096 0.1269 -0.0018 0.0030 0.0027 -0.8736 -0.0113 0.0072 0.0015 -0.0027 -0.0050 -0.0180 -0.0112 0.0066 0.0074 0.0038 0.0027 0.0292 0.0092 21. (1.62774) BD ( 1) H 17 - B 18 ( 52.80%) 0.7266* H 17 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0004 -0.0005 -0.0110 0.0130 -0.0192 ( 47.20%) 0.6871* B 18 s( 31.42%)p 2.18( 68.41%)d 0.01( 0.17%) 0.0019 0.5605 -0.0062 -0.0013 -0.0020 0.5946 -0.0092 -0.0030 -0.0076 -0.5318 -0.0006 0.0000 -0.0018 0.2174 0.0118 0.0005 0.0091 -0.0334 -0.0093 -0.0008 -0.0111 -0.0013 0.0099 0.0071 0.0017 -0.0141 -0.0048 22. (1.93244) BD ( 1) B 18 - H 19 ( 49.38%) 0.7027* B 18 s( 23.09%)p 3.33( 76.82%)d 0.00( 0.08%) -0.0009 0.4805 0.0080 0.0035 0.0016 -0.7955 0.0002 -0.0027 0.0023 -0.2935 0.0174 0.0005 -0.0007 0.2208 0.0150 0.0059 -0.0008 0.0197 -0.0097 0.0019 0.0024 -0.0054 0.0023 0.0041 -0.0115 -0.0095 0.0079 ( 50.62%) 0.7115* H 19 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0003 0.0003 0.0204 0.0120 -0.0067 23. (1.93895) BD ( 1) B 18 - H 20 ( 49.25%) 0.7018* B 18 s( 23.53%)p 3.25( 76.38%)d 0.00( 0.09%) -0.0008 0.4850 0.0065 0.0018 0.0009 0.1077 -0.0211 -0.0030 0.0004 0.7832 -0.0050 -0.0004 0.0023 0.3716 0.0141 0.0034 0.0004 0.0158 -0.0034 0.0091 -0.0024 0.0067 -0.0090 -0.0130 0.0126 -0.0099 0.0019 ( 50.75%) 0.7124* H 20 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 0.0003 -0.0060 -0.0204 -0.0120 24. (1.99915) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0003 0.0000 0.0000 -0.0000 -0.0003 -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 25. (1.99915) CR ( 1) C 2 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 0.0001 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 26. (1.99916) CR ( 1) C 3 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 0.0004 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 -0.0000 -0.0000 0.0000 -0.0000 27. (1.99905) CR ( 1) C 4 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 0.0003 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 28. (1.99895) CR ( 1) C 5 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 0.0000 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 29. (1.99906) CR ( 1) C 6 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 -0.0004 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 30. (1.99907) 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 -0.0004 -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 -0.0000 -0.0000 -0.0000 -0.0000 31. (1.99911) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0016 -0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 32. (1.99914) CR ( 1) B 18 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 -0.0016 0.0001 0.0000 0.0000 -0.0018 0.0000 0.0000 0.0000 0.0010 0.0000 -0.0000 -0.0000 0.0025 0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0001 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 33. (0.83161) LP*( 1) C 8 s( 9.94%)p 9.04( 89.89%)d 0.02( 0.17%) 0.0000 0.3144 -0.0224 -0.0094 -0.0008 -0.3895 -0.0013 0.0082 0.0045 0.2413 0.0170 -0.0013 0.0007 0.8295 0.0206 0.0069 -0.0022 -0.0246 0.0046 -0.0226 0.0056 0.0169 -0.0010 0.0044 -0.0004 0.0131 -0.0079 34. (0.00647) RY*( 1) C 1 s( 0.26%)p99.99( 89.60%)d39.07( 10.14%) -0.0000 0.0223 -0.0261 0.0377 -0.0017 -0.0241 0.5952 0.0652 0.0400 0.0232 -0.7283 -0.0371 -0.0147 -0.0021 0.0522 0.0028 0.0018 0.0999 -0.2947 0.0055 -0.0034 0.0054 -0.0204 0.0198 -0.0478 -0.0366 0.0094 35. (0.00219) RY*( 2) C 1 s( 0.10%)p99.99( 99.64%)d 2.57( 0.26%) -0.0000 -0.0012 0.0305 -0.0013 -0.0079 -0.0365 -0.7387 -0.0837 0.1719 -0.0312 -0.6185 -0.0652 0.1524 -0.0023 -0.0423 -0.0028 0.0112 -0.0191 0.0274 -0.0027 0.0026 -0.0015 0.0026 0.0283 -0.0158 0.0176 -0.0082 36. (0.00090) RY*( 3) C 1 s( 0.07%)p99.99( 78.99%)d99.99( 20.94%) 0.0000 -0.0008 0.0249 -0.0079 0.0024 -0.0008 0.0599 -0.0328 0.0078 0.0003 -0.0087 0.0114 0.0007 0.0119 -0.8589 0.1917 -0.1023 -0.0101 -0.0042 -0.2476 0.1278 0.3411 -0.1069 0.0210 -0.0146 -0.0510 0.0229 37. (0.00075) RY*( 4) C 1 s( 54.12%)p 0.11( 5.87%)d 0.74( 40.01%) -0.0000 0.0084 0.7317 -0.0738 0.0171 -0.0065 -0.0763 -0.1033 0.0386 0.0122 0.0952 -0.0882 -0.1521 0.0000 0.0181 -0.0107 0.0107 0.5000 -0.3232 -0.0412 0.0048 0.0076 -0.0382 -0.0076 0.1025 0.1349 -0.1168 38. (0.00054) RY*( 5) C 1 s( 2.07%)p20.07( 41.54%)d27.25( 56.39%) 0.0000 -0.0027 -0.0987 0.1019 0.0235 0.0029 0.0256 -0.4219 -0.2540 0.0019 -0.0792 -0.3729 -0.1593 0.0006 -0.0072 -0.0324 -0.0200 -0.0925 0.0429 -0.0406 0.0141 -0.0296 -0.0128 -0.3408 0.6545 -0.0695 0.0365 39. (0.00037) RY*( 6) C 1 s( 0.13%)p10.69( 1.37%)d99.99( 98.50%) -0.0000 0.0028 0.0219 0.0281 -0.0028 -0.0015 -0.0092 0.0340 0.0045 0.0005 -0.0041 -0.0196 -0.0296 -0.0073 0.0702 0.0763 -0.0187 -0.0209 -0.0281 0.5387 0.4956 0.4934 0.4257 -0.0918 0.0238 0.1173 0.0235 40. (0.00019) RY*( 7) C 1 s( 50.30%)p 0.27( 13.68%)d 0.72( 36.01%) -0.0000 -0.0024 0.5064 0.4953 -0.0357 -0.0090 0.1077 0.0029 0.1501 0.0130 -0.1139 0.1117 -0.2753 -0.0004 0.0219 0.0222 0.0156 -0.3562 0.4492 0.0006 -0.0023 -0.0319 0.0265 0.0695 -0.0215 -0.1513 0.0397 41. (0.00012) RY*( 8) C 1 s( 12.08%)p 0.50( 6.05%)d 6.78( 81.87%) 0.0000 -0.0257 -0.1449 0.3138 0.0253 0.0183 -0.0620 -0.1519 -0.1054 -0.0213 0.0297 0.1270 0.0654 0.0009 0.0194 -0.0068 0.0019 0.5648 0.0803 0.1062 0.0032 0.0498 0.0349 0.1128 -0.0545 -0.6368 0.2387 42. (0.00008) RY*( 9) C 1 s( 39.68%)p 0.46( 18.43%)d 1.06( 41.89%) 43. (0.00005) RY*(10) C 1 s( 3.20%)p29.22( 93.45%)d 1.05( 3.35%) 44. (0.00004) RY*(11) C 1 s( 3.20%)p11.31( 36.24%)d18.91( 60.56%) 45. (0.00001) RY*(12) C 1 s( 5.25%)p 9.50( 49.89%)d 8.54( 44.86%) 46. (0.00000) RY*(13) C 1 s( 8.78%)p 6.17( 54.15%)d 4.22( 37.07%) 47. (0.00001) RY*(14) C 1 s( 19.28%)p 0.58( 11.27%)d 3.60( 69.45%) 48. (0.00001) RY*(15) C 1 s( 0.08%)p99.99( 8.26%)d99.99( 91.67%) 49. (0.00000) RY*(16) C 1 s( 90.78%)p 0.09( 7.93%)d 0.01( 1.29%) 50. (0.00000) RY*(17) C 1 s( 0.01%)p99.99( 11.04%)d99.99( 88.94%) 51. (0.00000) RY*(18) C 1 s( 0.02%)p75.75( 1.83%)d99.99( 98.14%) 52. (0.00001) RY*(19) C 1 s( 9.00%)p 7.77( 69.90%)d 2.34( 21.10%) 53. (0.00000) RY*(20) C 1 s( 0.10%)p99.99( 98.75%)d12.12( 1.15%) 54. (0.00000) RY*(21) C 1 s( 0.05%)p99.99( 99.62%)d 6.63( 0.33%) 55. (0.00000) RY*(22) C 1 s( 1.56%)p 1.70( 2.66%)d61.25( 95.78%) 56. (0.00632) RY*( 1) C 2 s( 1.06%)p84.58( 89.68%)d 8.73( 9.26%) 0.0000 -0.0205 0.0980 -0.0168 0.0173 0.0302 -0.9216 0.0748 -0.0375 0.0065 -0.1872 0.0155 -0.0064 0.0023 -0.0643 0.0056 -0.0025 0.0271 -0.1173 -0.0022 -0.0153 0.0026 -0.0097 0.0559 -0.2666 0.0529 -0.0267 57. (0.00216) RY*( 2) C 2 s( 0.02%)p99.99( 99.45%)d26.03( 0.53%) -0.0000 0.0001 0.0108 0.0089 0.0028 0.0092 0.1933 -0.0186 -0.0486 -0.0477 -0.9418 0.0956 0.2362 0.0012 0.0089 -0.0027 -0.0060 0.0516 -0.0431 -0.0038 0.0013 0.0027 -0.0012 -0.0226 0.0160 0.0014 -0.0024 58. (0.00096) RY*( 3) C 2 s( 0.28%)p99.99( 80.04%)d71.26( 19.68%) 0.0000 0.0009 0.0492 -0.0182 0.0038 0.0004 -0.0696 -0.0286 0.0029 -0.0007 -0.0051 0.0090 0.0086 -0.0127 0.8663 0.1788 0.1092 -0.0368 0.0203 0.3833 -0.1574 0.1097 -0.0014 -0.0747 0.0419 0.0571 -0.0275 59. (0.00072) RY*( 4) C 2 s( 41.36%)p 0.13( 5.46%)d 1.29( 53.18%) -0.0000 0.0076 0.6328 -0.1130 0.0187 -0.0091 -0.0884 -0.0061 0.1069 -0.0029 -0.0044 -0.1526 0.0746 0.0008 -0.0780 -0.0158 -0.0033 -0.1673 0.0353 -0.0839 0.0505 -0.0079 0.0182 -0.5558 0.4119 0.0814 -0.0861 60. (0.00069) RY*( 5) C 2 s( 1.83%)p27.16( 49.61%)d26.58( 48.56%) -0.0000 0.0015 0.1339 -0.0174 0.0065 -0.0022 -0.0136 -0.1334 0.0672 0.0035 -0.0456 0.6427 -0.2389 -0.0001 -0.0295 -0.0209 0.0049 -0.3418 0.5845 -0.0068 -0.0048 -0.0413 0.0250 0.0023 -0.1547 0.0183 -0.0191 61. (0.00036) RY*( 6) C 2 s( 0.03%)p 7.47( 0.23%)d99.99( 99.74%) -0.0000 -0.0007 -0.0068 0.0147 0.0069 0.0001 0.0061 0.0086 -0.0047 -0.0008 -0.0081 -0.0161 -0.0196 0.0079 -0.0365 0.0082 -0.0036 -0.0776 -0.0158 -0.1683 -0.1236 0.7316 0.6396 0.0239 -0.0177 -0.0451 -0.0146 62. (0.00018) RY*( 7) C 2 s( 64.82%)p 0.15( 9.52%)d 0.40( 25.66%) -0.0000 0.0006 0.5695 0.5682 -0.0305 -0.0164 0.1840 0.0702 0.2093 -0.0013 0.0634 0.0541 0.0682 -0.0008 0.0234 0.0025 0.0146 0.1115 -0.1838 0.0284 -0.0291 0.0065 -0.0232 0.1563 -0.4171 -0.0988 -0.0014 63. (0.00013) RY*( 8) C 2 s( 34.80%)p 0.09( 3.23%)d 1.78( 61.97%) 0.0000 -0.0196 -0.3352 0.4815 0.0592 0.0292 -0.0947 0.0389 -0.1265 0.0081 0.0044 0.0561 0.0385 0.0017 -0.0031 0.0012 -0.0153 -0.2133 -0.0427 0.0231 -0.0202 -0.0345 -0.0094 -0.5520 -0.0191 -0.4895 0.1598 64. (0.00005) RY*( 9) C 2 s( 11.90%)p 5.88( 69.98%)d 1.52( 18.13%) 65. (0.00006) RY*(10) C 2 s( 1.85%)p41.96( 77.63%)d11.09( 20.52%) 66. (0.00002) RY*(11) C 2 s( 0.07%)p99.99( 13.98%)d99.99( 85.95%) 67. (0.00002) RY*(12) C 2 s( 12.50%)p 1.18( 14.82%)d 5.81( 72.68%) 68. (0.00001) RY*(13) C 2 s( 10.43%)p 7.60( 79.31%)d 0.98( 10.26%) 69. (0.00000) RY*(14) C 2 s( 4.83%)p10.09( 48.73%)d 9.62( 46.44%) 70. (0.00000) RY*(15) C 2 s( 0.01%)p 1.00( 16.99%)d 4.89( 83.01%) 71. (0.00000) RY*(16) C 2 s( 0.09%)p24.87( 2.19%)d99.99( 97.72%) 72. (0.00000) RY*(17) C 2 s( 87.81%)p 0.12( 10.14%)d 0.02( 2.05%) 73. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 0.55%)d99.99( 99.44%) 74. (0.00000) RY*(19) C 2 s( 0.05%)p99.99( 99.88%)d 1.47( 0.07%) 75. (0.00000) RY*(20) C 2 s( 0.06%)p99.99( 99.42%)d 8.40( 0.52%) 76. (0.00000) RY*(21) C 2 s( 24.56%)p 1.09( 26.68%)d 1.99( 48.76%) 77. (0.00000) RY*(22) C 2 s( 1.78%)p 1.48( 2.64%)d53.77( 95.59%) 78. (0.00654) RY*( 1) C 3 s( 0.24%)p99.99( 89.80%)d41.28( 9.96%) -0.0000 0.0223 -0.0263 0.0350 -0.0017 -0.0139 0.2550 0.0502 0.0344 -0.0307 0.9082 0.0479 0.0284 -0.0010 0.0149 0.0015 -0.0000 -0.0472 0.1649 0.0152 -0.0216 -0.0028 0.0106 0.0878 -0.2438 -0.0445 0.0154 79. (0.00216) RY*( 2) C 3 s( 0.24%)p99.99( 99.48%)d 1.16( 0.28%) 0.0000 -0.0006 0.0480 0.0080 -0.0057 -0.0448 -0.9223 -0.1099 0.2166 0.0148 0.2693 0.0346 -0.0716 -0.0025 -0.0622 -0.0053 0.0170 0.0319 -0.0270 0.0036 0.0100 0.0027 -0.0051 0.0042 0.0086 0.0253 -0.0127 80. (0.00088) RY*( 3) C 3 s( 0.99%)p79.94( 78.83%)d20.47( 20.19%) -0.0000 -0.0001 0.0967 -0.0220 0.0045 -0.0013 0.0566 -0.0449 0.0058 -0.0017 -0.0161 -0.0132 0.0048 0.0114 -0.8597 0.1881 -0.0887 -0.0238 0.0277 -0.1530 0.0178 -0.3807 0.1657 0.0571 -0.0282 -0.0203 -0.0030 81. (0.00074) RY*( 4) C 3 s( 54.08%)p 0.13( 7.08%)d 0.72( 38.84%) -0.0000 0.0078 0.7310 -0.0778 0.0171 -0.0008 -0.0232 -0.1163 -0.0290 -0.0139 -0.1118 0.0343 0.1716 -0.0005 0.1053 -0.0377 0.0052 -0.3518 0.3035 0.0351 -0.0171 0.0340 -0.0013 0.3465 -0.1516 0.1274 -0.1030 82. (0.00055) RY*( 5) C 3 s( 2.24%)p17.13( 38.39%)d26.49( 59.37%) 0.0000 -0.0036 -0.0755 0.1259 0.0288 0.0027 -0.0000 -0.5135 -0.2866 -0.0012 0.0935 0.1562 0.0462 -0.0013 0.0036 -0.0472 -0.0236 -0.1853 0.4352 -0.0530 -0.0230 0.0002 0.0503 -0.3216 0.4994 -0.0947 0.0476 83. (0.00037) RY*( 6) C 3 s( 0.10%)p10.48( 1.06%)d99.99( 98.84%) -0.0000 0.0015 0.0033 0.0305 0.0082 -0.0004 0.0119 0.0054 -0.0065 -0.0010 0.0055 0.0358 0.0169 0.0089 -0.0475 0.0065 -0.0801 0.0048 0.0569 0.7244 0.5767 -0.2429 -0.2092 -0.0758 0.0229 0.1221 0.0615 84. (0.00018) RY*( 7) C 3 s( 53.40%)p 0.24( 12.57%)d 0.64( 34.03%) -0.0000 0.0015 0.4808 0.5486 -0.0428 -0.0010 0.1113 0.0064 0.1983 -0.0165 0.1264 -0.0482 0.2301 0.0001 0.0265 0.0386 0.0167 0.2557 -0.3633 -0.0647 0.0559 -0.0042 -0.0146 -0.1943 0.3028 -0.0745 -0.0187 85. (0.00012) RY*( 8) C 3 s( 16.07%)p 0.32( 5.11%)d 4.91( 78.82%) 0.0000 -0.0242 -0.1704 0.3620 -0.0013 0.0082 -0.0323 -0.1018 0.0131 0.0271 -0.0605 -0.1586 -0.0917 0.0000 0.0180 0.0139 0.0308 -0.3531 -0.1271 0.1246 0.0125 -0.0312 -0.0085 0.4810 0.0293 -0.5985 0.2008 86. (0.00007) RY*( 9) C 3 s( 37.36%)p 0.84( 31.24%)d 0.84( 31.39%) 87. (0.00004) RY*(10) C 3 s( 0.22%)p99.99( 75.44%)d99.99( 24.34%) 88. (0.00001) RY*(11) C 3 s( 16.01%)p 4.47( 71.52%)d 0.78( 12.46%) 89. (0.00002) RY*(12) C 3 s( 2.07%)p12.52( 25.96%)d34.72( 71.96%) 90. (0.00001) RY*(13) C 3 s( 0.81%)p 1.72( 1.40%)d99.99( 97.79%) 91. (0.00002) RY*(14) C 3 s( 12.44%)p 1.61( 20.05%)d 5.43( 67.51%) 92. (0.00002) RY*(15) C 3 s( 19.14%)p 2.38( 45.59%)d 1.84( 35.27%) 93. (0.00000) RY*(16) C 3 s( 72.00%)p 0.29( 21.16%)d 0.09( 6.84%) 94. (0.00000) RY*(17) C 3 s( 1.34%)p12.20( 16.38%)d61.28( 82.27%) 95. (0.00000) RY*(18) C 3 s( 0.48%)p 5.03( 2.41%)d99.99( 97.11%) 96. (0.00000) RY*(19) C 3 s( 7.62%)p 6.97( 53.08%)d 5.16( 39.31%) 97. (0.00000) RY*(20) C 3 s( 1.81%)p53.39( 96.58%)d 0.89( 1.61%) 98. (0.00001) RY*(21) C 3 s( 0.01%)p 1.00( 99.17%)d 0.01( 0.82%) 99. (0.00000) RY*(22) C 3 s( 1.44%)p 5.47( 7.87%)d63.07( 90.69%) 100. (0.00566) RY*( 1) C 4 s( 0.18%)p99.99( 91.17%)d48.25( 8.66%) 0.0000 -0.0175 0.0162 0.0343 0.0071 -0.0202 0.6964 0.0224 0.0083 0.0192 -0.6393 0.0894 -0.0363 -0.0027 0.0835 0.0174 0.0012 -0.0662 0.2812 -0.0121 0.0078 0.0032 0.0177 0.0284 -0.0066 0.0386 -0.0151 101. (0.00235) RY*( 2) C 4 s( 0.17%)p99.99( 94.00%)d33.43( 5.82%) 0.0000 0.0146 -0.0127 0.0343 -0.0139 0.0249 0.6761 -0.0759 -0.1316 0.0192 0.6605 -0.0774 -0.0750 0.0016 0.0995 0.0302 -0.0134 0.1691 -0.1429 -0.0118 0.0146 0.0300 -0.0187 0.0696 0.0428 -0.0299 0.0077 102. (0.00093) RY*( 3) C 4 s( 1.07%)p73.74( 79.13%)d18.45( 19.80%) 0.0000 -0.0012 0.1025 0.0126 -0.0082 0.0011 0.1218 -0.0455 -0.0320 0.0011 0.0662 0.0367 -0.0472 0.0080 -0.8356 -0.2474 -0.0769 -0.0889 0.0782 0.2306 -0.1545 -0.3166 0.0667 -0.0031 -0.0149 0.0400 -0.0204 103. (0.00082) RY*( 4) C 4 s( 43.97%)p 0.25( 10.83%)d 1.03( 45.20%) 0.0000 -0.0040 0.6598 -0.0463 -0.0474 -0.0079 -0.0246 -0.0934 0.0741 0.0045 0.2268 0.0852 -0.0934 -0.0021 0.1550 0.0312 0.0310 -0.5418 0.3574 -0.0703 -0.0009 0.0045 -0.0149 -0.0422 0.0769 -0.1021 0.0863 104. (0.00057) RY*( 5) C 4 s( 7.99%)p 5.35( 42.79%)d 6.16( 49.22%) -0.0000 -0.0017 0.2667 -0.0915 0.0197 -0.0154 0.0648 -0.4175 0.2830 0.0019 -0.1518 -0.2959 0.2348 -0.0039 -0.0520 -0.0148 -0.0178 0.1806 -0.2608 0.1476 0.1267 0.1138 0.0755 -0.3135 0.4838 -0.0002 0.0525 105. (0.00040) RY*( 6) C 4 s( 2.09%)p 3.52( 7.35%)d43.30( 90.56%) 0.0000 -0.0009 0.1292 -0.0643 -0.0097 -0.0070 0.0128 -0.0250 0.1014 0.0011 -0.0599 0.0146 0.0893 0.0081 0.0906 -0.1739 0.1100 0.1832 -0.1174 -0.5482 -0.4316 -0.4691 -0.3477 0.0569 0.1456 -0.0550 -0.0554 106. (0.00024) RY*( 7) C 4 s( 12.00%)p 5.42( 65.05%)d 1.91( 22.95%) -0.0000 0.0071 -0.0513 0.3409 0.0337 -0.0070 -0.0866 -0.6441 -0.0684 -0.0114 -0.0399 0.0084 -0.2211 0.0029 0.2172 -0.3536 0.0220 -0.0794 -0.0328 0.0869 -0.0679 -0.0370 0.0650 0.2542 -0.1160 0.3191 -0.1563 107. (0.00022) RY*( 8) C 4 s( 34.40%)p 0.35( 12.09%)d 1.56( 53.51%) 0.0000 -0.0098 0.5798 0.0864 -0.0166 -0.0210 -0.0306 -0.0066 -0.0275 0.0040 -0.1470 0.1981 -0.0913 -0.0052 -0.1194 0.1853 -0.0301 0.4221 -0.2839 0.0285 0.0868 0.1466 -0.0286 0.3642 -0.3185 -0.0986 0.0427 108. (0.00014) RY*( 9) C 4 s( 61.02%)p 0.19( 11.83%)d 0.44( 27.15%) 0.0000 -0.0102 -0.0241 0.7723 -0.1144 0.0004 -0.0386 -0.0263 0.0268 0.0138 0.0652 0.1695 0.2821 -0.0001 -0.0038 0.0505 0.0007 0.1922 0.2517 -0.0032 -0.0264 -0.0450 0.0324 -0.2393 0.0340 -0.3233 0.0669 109. (0.00014) RY*(10) C 4 s( 5.83%)p 9.83( 57.27%)d 6.33( 36.90%) -0.0000 0.0125 -0.0947 0.2110 0.0681 0.0062 0.0167 -0.2079 0.0849 -0.0080 0.0049 -0.1529 -0.0527 -0.0033 -0.3027 0.6354 0.0193 -0.2104 -0.0549 -0.4249 0.1908 -0.0419 -0.1036 -0.0068 -0.0589 0.2794 -0.1033 110. (0.00007) RY*(11) C 4 s( 10.86%)p 6.28( 68.24%)d 1.92( 20.90%) 111. (0.00007) RY*(12) C 4 s( 11.31%)p 3.23( 36.51%)d 4.61( 52.18%) 112. (0.00003) RY*(13) C 4 s( 1.06%)p23.72( 25.23%)d69.29( 73.71%) 113. (0.00003) RY*(14) C 4 s( 3.15%)p20.59( 64.94%)d10.12( 31.91%) 114. (0.00002) RY*(15) C 4 s( 6.37%)p 2.49( 15.86%)d12.21( 77.77%) 115. (0.00001) RY*(16) C 4 s( 1.56%)p17.33( 27.12%)d45.58( 71.32%) 116. (0.00000) RY*(17) C 4 s( 3.44%)p 7.90( 27.17%)d20.18( 69.39%) 117. (0.00000) RY*(18) C 4 s( 0.89%)p 5.60( 4.98%)d99.99( 94.13%) 118. (0.00000) RY*(19) C 4 s( 3.07%)p17.67( 54.23%)d13.91( 42.70%) 119. (0.00000) RY*(20) C 4 s( 89.08%)p 0.07( 6.35%)d 0.05( 4.58%) 120. (0.00000) RY*(21) C 4 s( 0.23%)p99.99( 96.84%)d12.76( 2.93%) 121. (0.00000) RY*(22) C 4 s( 0.37%)p 3.19( 1.19%)d99.99( 98.43%) 122. (0.00805) RY*( 1) C 5 s( 1.12%)p82.39( 92.53%)d 5.66( 6.35%) -0.0000 0.0014 0.1054 -0.0077 -0.0072 0.0152 -0.8913 -0.0499 -0.0349 0.0062 0.3455 -0.0527 -0.0126 -0.0030 -0.0644 -0.0213 -0.0011 -0.1487 0.1548 0.0200 0.0066 -0.0154 0.0136 -0.0004 0.0907 -0.0911 0.0072 123. (0.00629) RY*( 2) C 5 s( 1.58%)p56.34( 89.18%)d 5.84( 9.24%) 0.0000 0.0019 0.1234 -0.0245 0.0013 0.0083 -0.3326 0.0035 0.0131 -0.0065 -0.8814 0.0540 0.0317 -0.0011 0.0073 -0.0029 -0.0044 0.1396 -0.0635 0.0193 0.0148 0.0086 0.0025 -0.1273 0.1775 -0.1431 0.0032 124. (0.00220) RY*( 3) C 5 s( 2.36%)p37.51( 88.53%)d 3.86( 9.11%) 0.0000 0.0046 0.1378 0.0677 0.0028 -0.0041 0.0800 -0.0766 0.0036 -0.0038 -0.0784 -0.0899 0.0371 0.0057 -0.9227 0.0643 -0.0425 -0.1399 0.0688 -0.0808 -0.2135 0.0510 -0.0467 0.0414 -0.0090 0.0828 -0.0358 125. (0.00137) RY*( 4) C 5 s( 2.98%)p 9.02( 26.91%)d23.50( 70.11%) 0.0000 0.0005 0.1623 0.0557 -0.0193 -0.0006 0.0286 -0.1070 0.0010 -0.0091 -0.2145 -0.3583 0.2147 0.0003 0.1858 -0.0366 0.0193 -0.4042 0.1791 0.0956 0.0168 -0.0198 0.0646 0.6655 -0.2196 -0.0182 0.0152 126. (0.00086) RY*( 5) C 5 s( 5.55%)p 2.10( 11.65%)d14.93( 82.80%) -0.0000 -0.0067 0.2158 -0.0935 -0.0100 0.0019 -0.0560 -0.1841 0.1463 0.0028 0.1155 0.1190 -0.1394 -0.0033 -0.1052 -0.0064 0.0058 0.6814 -0.1736 0.0981 0.0009 0.0574 -0.0603 0.5140 -0.1109 -0.1988 0.0318 127. (0.00050) RY*( 6) C 5 s( 24.17%)p 0.45( 10.87%)d 2.69( 64.96%) -0.0000 -0.0178 0.3598 -0.3331 -0.0318 -0.0034 0.1897 0.1510 -0.0964 0.0038 0.0869 0.0940 -0.1176 -0.0018 -0.0320 -0.0961 -0.0105 -0.2574 -0.0216 0.3528 -0.0799 0.1681 0.2173 -0.1352 0.0623 -0.5952 0.0105 128. (0.00048) RY*( 7) C 5 s( 0.02%)p99.99( 2.40%)d99.99( 97.58%) -0.0000 -0.0026 0.0081 0.0099 -0.0046 -0.0012 0.0386 -0.0556 -0.0589 0.0001 -0.0051 0.0829 0.0577 -0.0119 -0.0511 -0.0467 -0.0275 -0.0855 0.0822 0.4517 0.2324 -0.2055 -0.8081 -0.0584 -0.0211 -0.0514 0.0440 129. (0.00044) RY*( 8) C 5 s( 61.06%)p 0.28( 17.10%)d 0.36( 21.84%) -0.0000 0.0071 0.7599 0.1783 0.0354 0.0002 0.0810 -0.1745 -0.0754 0.0062 0.0613 0.2458 -0.0668 0.0018 0.1827 0.1559 0.0440 -0.1392 -0.1241 -0.2477 -0.0237 -0.0888 -0.1075 -0.0445 0.1731 0.2622 0.0402 130. (0.00034) RY*( 9) C 5 s( 7.53%)p 2.03( 15.30%)d10.25( 77.17%) -0.0000 0.0095 0.0852 0.2606 -0.0017 -0.0002 -0.0222 -0.1925 0.0091 0.0001 -0.0064 0.0344 -0.0129 0.0020 -0.0578 -0.3086 -0.1243 0.0504 -0.0744 0.6045 0.1879 0.1874 0.3574 -0.1077 0.0015 0.4328 0.0342 131. (0.00012) RY*(10) C 5 s( 48.43%)p 0.33( 15.76%)d 0.74( 35.80%) -0.0000 -0.0123 -0.0856 0.6747 -0.1471 -0.0114 0.0064 -0.3024 -0.2023 -0.0025 -0.0087 -0.0078 -0.1571 0.0002 0.0166 -0.0023 0.0024 -0.0399 -0.1299 -0.0857 0.0036 -0.0082 0.0196 -0.1390 -0.3020 -0.4611 -0.0928 132. (0.00011) RY*(11) C 5 s( 13.03%)p 2.55( 33.20%)d 4.13( 53.78%) 0.0000 -0.0073 0.2519 0.2425 0.0894 0.0099 0.1250 0.1762 0.3596 -0.0114 0.0448 -0.3811 -0.0576 -0.0006 -0.0123 0.0694 0.0125 0.2535 0.5283 -0.0225 0.3227 -0.0925 0.0721 -0.1842 0.1317 -0.1456 -0.0595 133. (0.00007) RY*(12) C 5 s( 5.69%)p 4.39( 24.95%)d12.19( 69.36%) 134. (0.00006) RY*(13) C 5 s( 3.41%)p18.62( 63.49%)d 9.71( 33.10%) 135. (0.00004) RY*(14) C 5 s( 2.23%)p38.13( 85.13%)d 5.66( 12.63%) 136. (0.00003) RY*(15) C 5 s( 2.61%)p13.19( 34.48%)d24.07( 62.91%) 137. (0.00003) RY*(16) C 5 s( 13.71%)p 1.68( 23.01%)d 4.62( 63.29%) 138. (0.00001) RY*(17) C 5 s( 1.98%)p36.32( 71.98%)d13.14( 26.04%) 139. (0.00002) RY*(18) C 5 s( 8.45%)p 8.38( 70.81%)d 2.45( 20.74%) 140. (0.00000) RY*(19) C 5 s( 0.20%)p99.99( 97.34%)d12.61( 2.46%) 141. (0.00000) RY*(20) C 5 s( 0.02%)p99.99( 7.56%)d99.99( 92.42%) 142. (0.00000) RY*(21) C 5 s( 90.99%)p 0.09( 8.06%)d 0.01( 0.94%) 143. (0.00000) RY*(22) C 5 s( 2.96%)p 3.33( 9.88%)d29.41( 87.16%) 144. (0.00614) RY*( 1) C 6 s( 0.11%)p99.99( 91.09%)d76.84( 8.80%) -0.0000 0.0176 0.0233 -0.0164 -0.0048 0.0090 -0.4615 -0.0415 0.0102 0.0273 -0.8303 0.0664 -0.0132 0.0003 -0.0342 -0.0060 0.0017 -0.0714 0.1921 0.0050 -0.0158 -0.0018 0.0089 0.0573 -0.2051 -0.0157 -0.0020 145. (0.00218) RY*( 2) C 6 s( 0.18%)p99.99( 95.93%)d22.13( 3.90%) -0.0000 -0.0147 0.0305 -0.0108 0.0223 -0.0308 -0.8502 0.1688 0.1431 0.0102 0.4244 -0.0404 0.0163 -0.0026 -0.0649 -0.0028 0.0130 0.0799 -0.1359 -0.0080 0.0019 0.0122 -0.0165 -0.0643 -0.0133 0.0887 -0.0378 146. (0.00112) RY*( 3) C 6 s( 36.92%)p 0.25( 9.17%)d 1.46( 53.91%) -0.0000 0.0020 0.6034 0.0531 0.0483 0.0054 -0.0030 -0.0779 -0.0271 0.0060 0.2004 -0.0454 -0.0285 0.0014 0.2040 0.0054 0.0114 -0.3373 0.2213 0.0352 0.0406 -0.0870 0.0105 0.5078 -0.3121 0.0778 -0.0668 147. (0.00091) RY*( 4) C 6 s( 0.56%)p99.99( 75.71%)d42.68( 23.73%) -0.0000 -0.0007 0.0718 0.0200 -0.0020 -0.0018 0.0655 -0.0270 0.0003 0.0007 0.0489 -0.0669 0.0106 0.0061 -0.8289 -0.2301 -0.0712 -0.1037 0.0694 0.0324 -0.1650 0.3966 -0.0755 0.1587 -0.0597 0.0135 -0.0395 148. (0.00060) RY*( 5) C 6 s( 22.47%)p 2.10( 47.24%)d 1.35( 30.28%) -0.0000 0.0086 0.4738 0.0134 0.0054 0.0245 0.0949 0.5578 -0.3289 0.0081 -0.1798 0.0796 0.0167 -0.0003 -0.0353 0.0563 -0.0104 0.2386 -0.4583 -0.0932 -0.0554 0.0657 -0.0239 -0.0832 -0.0697 0.0605 -0.0617 149. (0.00042) RY*( 6) C 6 s( 1.10%)p 6.98( 7.68%)d82.84( 91.22%) -0.0000 0.0029 0.1038 0.0085 0.0122 0.0041 0.0233 0.0140 0.0119 0.0021 -0.0214 0.0908 -0.0550 0.0093 -0.1795 0.0956 -0.1509 0.0094 -0.0174 0.7555 0.4989 -0.1681 -0.1589 -0.1464 0.0068 0.1213 0.0489 150. (0.00035) RY*( 7) C 6 s( 13.79%)p 3.31( 45.68%)d 2.94( 40.53%) -0.0000 0.0087 0.2943 -0.2263 0.0010 0.0135 0.0375 0.0613 0.2498 0.0052 0.0459 0.4793 -0.3874 -0.0012 -0.0494 0.0510 0.0461 -0.3003 0.2146 -0.1399 -0.1002 0.0430 0.0355 -0.4617 0.1510 0.0210 -0.0036 151. (0.00020) RY*( 8) C 6 s( 18.85%)p 1.90( 35.76%)d 2.41( 45.38%) 0.0000 -0.0167 -0.2376 0.3430 -0.1190 0.0047 0.0056 0.4652 0.1117 -0.0192 -0.0012 -0.0892 -0.3463 0.0006 -0.0097 0.0151 0.0103 -0.3969 -0.1132 0.0974 -0.0209 -0.0896 0.0168 0.1401 -0.0455 -0.4724 0.1428 152. (0.00009) RY*( 9) C 6 s( 41.88%)p 0.89( 37.46%)d 0.49( 20.66%) 153. (0.00007) RY*(10) C 6 s( 2.11%)p33.73( 71.14%)d12.68( 26.75%) 154. (0.00006) RY*(11) C 6 s( 30.63%)p 0.81( 24.92%)d 1.45( 44.45%) 155. (0.00004) RY*(12) C 6 s( 5.09%)p 7.35( 37.44%)d11.29( 57.47%) 156. (0.00004) RY*(13) C 6 s( 8.93%)p 4.95( 44.21%)d 5.25( 46.85%) 157. (0.00001) RY*(14) C 6 s( 3.46%)p13.43( 46.53%)d14.44( 50.01%) 158. (0.00000) RY*(15) C 6 s( 0.10%)p99.99( 97.17%)d27.22( 2.73%) 159. (0.00000) RY*(16) C 6 s( 0.13%)p99.99( 25.40%)d99.99( 74.46%) 160. (0.00001) RY*(17) C 6 s( 8.58%)p 2.71( 23.24%)d 7.95( 68.18%) 161. (0.00000) RY*(18) C 6 s( 1.79%)p 1.44( 2.57%)d53.44( 95.64%) 162. (0.00001) RY*(19) C 6 s( 5.41%)p 8.01( 43.32%)d 9.48( 51.27%) 163. (0.00001) RY*(20) C 6 s( 9.65%)p 2.75( 26.57%)d 6.61( 63.78%) 164. (0.00000) RY*(21) C 6 s( 87.14%)p 0.13( 11.61%)d 0.01( 1.25%) 165. (0.00000) RY*(22) C 6 s( 1.24%)p 0.24( 0.30%)d79.17( 98.45%) 166. (0.00078) RY*( 1) H 7 s( 99.73%)p 0.00( 0.27%) -0.0006 0.9986 0.0039 -0.0323 -0.0349 0.0215 167. (0.00020) RY*( 2) H 7 s( 0.07%)p99.99( 99.93%) 0.0004 0.0226 -0.0132 0.0796 -0.0417 -0.9956 168. (0.00015) RY*( 3) H 7 s( 81.35%)p 0.23( 18.65%) 0.0082 -0.0202 0.9017 -0.0499 -0.4289 0.0016 169. (0.00005) RY*( 4) H 7 s( 18.60%)p 4.38( 81.40%) 170. (0.00005) RY*( 5) H 7 s( 0.30%)p99.99( 99.70%) 171. (0.00711) RY*( 1) C 8 s( 1.60%)p58.94( 94.05%)d 2.73( 4.35%) 0.0000 -0.0146 0.1183 0.0414 -0.0057 -0.0090 -0.2367 -0.0316 0.0283 -0.0223 0.9382 -0.0150 0.0310 -0.0057 -0.0210 -0.0109 0.0015 0.0486 -0.1142 -0.0333 0.0381 -0.0230 0.0152 -0.0095 0.1557 0.0027 0.0216 172. (0.00213) RY*( 2) C 8 s( 0.38%)p99.99( 72.31%)d72.21( 27.31%) 0.0000 0.0091 0.0576 -0.0095 -0.0170 -0.0166 -0.6850 -0.0341 0.0189 0.0100 -0.1170 -0.0110 -0.0992 -0.0039 -0.4682 0.0534 0.0790 -0.2605 0.0604 0.0984 -0.0672 0.1556 -0.0435 0.0866 -0.2208 -0.3200 -0.0511 173. (0.00173) RY*( 3) C 8 s( 22.65%)p 1.53( 34.77%)d 1.88( 42.58%) -0.0000 -0.0068 0.4575 -0.1308 -0.0058 0.0067 0.4980 0.0218 -0.0513 -0.0098 0.0743 -0.1352 0.0764 0.0095 -0.2443 0.0840 0.0043 -0.3701 0.1476 -0.1344 0.0202 0.1873 0.0396 0.0235 0.1935 -0.3966 -0.1289 174. (0.00075) RY*( 4) C 8 s( 0.91%)p25.13( 22.76%)d84.28( 76.33%) 0.0000 0.0158 0.0892 -0.0291 -0.0008 -0.0188 0.0633 -0.3210 0.0082 0.0137 -0.0579 0.1107 0.0141 0.0182 -0.3196 0.0398 0.0094 0.2127 0.0459 0.6277 0.2926 0.0048 0.0422 -0.3842 0.2854 0.0644 0.0362 175. (0.00047) RY*( 5) C 8 s( 2.93%)p13.99( 41.01%)d19.13( 56.06%) 0.0000 0.0060 0.1249 0.1167 0.0073 -0.0071 -0.2099 -0.3313 0.2197 0.0057 -0.1582 0.1322 -0.0502 -0.0080 -0.0065 -0.4012 0.0426 0.1117 0.1911 -0.5119 -0.0531 0.1094 0.1338 -0.1793 0.4107 0.0590 -0.1123 176. (0.00036) RY*( 6) C 8 s( 40.43%)p 0.92( 37.14%)d 0.55( 22.43%) -0.0000 -0.0046 0.5184 -0.3679 0.0137 0.0133 -0.2855 0.2183 0.1330 -0.0112 -0.1239 0.0815 0.1919 0.0071 0.3464 0.2110 -0.0287 -0.0923 -0.1624 0.0066 -0.0236 -0.0271 -0.0250 -0.3793 -0.0287 0.1779 -0.1055 177. (0.00031) RY*( 7) C 8 s( 10.96%)p 3.99( 43.74%)d 4.13( 45.30%) 0.0000 -0.0214 0.2763 0.1777 -0.0353 -0.0088 -0.1354 -0.3616 0.0484 -0.0128 -0.0612 -0.1286 0.0121 0.0206 0.4959 0.0414 0.1313 -0.0892 0.2316 0.2812 0.0302 -0.3029 0.0494 0.4010 0.0922 -0.2094 0.0639 178. (0.00025) RY*( 8) C 8 s( 9.09%)p 1.71( 15.53%)d 8.29( 75.38%) 0.0000 0.0023 0.2883 0.0698 -0.0539 -0.0306 -0.0102 0.0515 -0.2346 0.0102 -0.0916 0.2459 -0.0546 0.0170 -0.0091 0.1241 -0.0938 0.6551 -0.2835 -0.0968 -0.1273 0.0762 0.0249 0.1321 0.0012 -0.4284 0.1061 179. (0.00018) RY*( 9) C 8 s( 41.13%)p 0.93( 38.28%)d 0.50( 20.59%) 0.0000 0.0072 0.3170 0.5570 0.0225 0.0007 -0.0805 0.1080 -0.0454 0.0030 -0.0996 -0.4583 0.1822 0.0060 -0.1416 0.0885 -0.2856 0.0741 0.0009 -0.0551 0.1422 0.1779 -0.0094 0.0415 -0.0386 0.3364 0.1703 180. (0.00012) RY*(10) C 8 s( 2.52%)p20.06( 50.56%)d18.61( 46.92%) -0.0000 -0.0191 -0.0364 0.1503 -0.0303 0.0100 -0.0518 0.3044 -0.0786 -0.0055 -0.0239 0.0348 -0.1001 0.0101 0.3013 -0.5404 -0.0959 -0.2262 -0.1762 0.1889 0.2708 0.2485 0.0247 -0.1942 0.0593 -0.3199 0.2684 181. (0.00007) RY*(11) C 8 s( 27.74%)p 1.11( 30.73%)d 1.50( 41.53%) 182. (0.00006) RY*(12) C 8 s( 6.79%)p 7.53( 51.08%)d 6.21( 42.13%) 183. (0.00004) RY*(13) C 8 s( 2.61%)p17.30( 45.21%)d19.97( 52.18%) 184. (0.00004) RY*(14) C 8 s( 10.24%)p 4.58( 46.94%)d 4.18( 42.82%) 185. (0.00001) RY*(15) C 8 s( 4.34%)p 9.12( 39.61%)d12.91( 56.05%) 186. (0.00000) RY*(16) C 8 s( 3.03%)p 2.43( 7.36%)d29.61( 89.61%) 187. (0.00000) RY*(17) C 8 s( 0.42%)p60.34( 25.40%)d99.99( 74.18%) 188. (0.00000) RY*(18) C 8 s( 1.69%)p48.06( 81.32%)d10.04( 16.99%) 189. (0.00000) RY*(19) C 8 s( 94.62%)p 0.02( 1.99%)d 0.04( 3.39%) 190. (0.00000) RY*(20) C 8 s( 2.76%)p32.62( 90.05%)d 2.61( 7.19%) 191. (0.00000) RY*(21) C 8 s( 5.85%)p 4.26( 24.91%)d11.83( 69.24%) 192. (0.00001) RY*(22) C 8 s( 7.41%)p 0.75( 5.57%)d11.74( 87.02%) 193. (0.00343) RY*( 1) C 9 s( 1.01%)p86.12( 87.09%)d11.77( 11.90%) -0.0000 0.0013 0.0945 0.0323 -0.0118 0.0113 -0.6998 -0.0404 -0.0258 0.0214 -0.5989 0.0498 -0.0816 0.0024 -0.0702 -0.0717 -0.0212 -0.0435 0.0411 0.0686 0.0793 0.0499 0.0808 -0.1379 0.2725 0.0451 0.0083 194. (0.00199) RY*( 2) C 9 s( 5.88%)p13.48( 79.21%)d 2.54( 14.92%) -0.0000 0.0262 0.2258 0.0835 0.0107 -0.0145 -0.1199 0.0600 0.0163 0.0128 0.3018 0.0821 -0.0386 0.0013 -0.8185 -0.0639 0.0072 -0.0309 0.0942 0.0950 0.1578 -0.1744 -0.0938 0.0327 -0.0309 0.2533 0.0054 195. (0.00079) RY*( 3) C 9 s( 11.01%)p 7.40( 81.51%)d 0.68( 7.48%) 0.0000 -0.0101 0.3316 -0.0061 0.0002 -0.0250 -0.5386 -0.0016 0.1961 0.0181 0.5785 -0.0422 -0.1394 -0.0132 0.3243 0.0593 0.1446 0.0758 -0.1395 -0.0552 -0.1117 -0.0735 0.0895 0.1077 0.0042 -0.0784 -0.0532 196. (0.00027) RY*( 4) C 9 s( 40.28%)p 0.54( 21.92%)d 0.94( 37.80%) -0.0000 0.0098 0.0126 0.6337 -0.0303 0.0027 0.0363 -0.0126 0.2767 -0.0048 -0.0606 -0.0805 -0.1340 0.0109 0.0195 -0.1957 -0.2725 0.0201 0.0670 -0.5705 0.0183 0.0821 -0.0306 0.1753 0.0096 0.0851 0.0395 197. (0.00022) RY*( 5) C 9 s( 14.16%)p 1.66( 23.47%)d 4.41( 62.37%) 0.0000 -0.0041 0.2930 -0.2357 -0.0133 -0.0125 0.1607 -0.4204 0.0952 -0.0044 -0.0623 0.0502 0.0937 -0.0064 -0.0083 0.0751 -0.0444 -0.1327 0.0619 -0.3801 0.0693 -0.5424 -0.0179 -0.2201 0.2535 -0.2091 0.0460 198. (0.00018) RY*( 6) C 9 s( 17.81%)p 2.07( 36.92%)d 2.54( 45.27%) -0.0000 0.0102 0.3269 -0.2614 0.0528 0.0178 0.2730 0.0348 0.2286 -0.0138 -0.0479 0.1309 -0.4419 0.0034 -0.0601 0.1432 0.0432 0.2060 -0.1412 -0.1172 0.0601 0.4797 0.0964 -0.2210 0.2176 0.1926 0.0174 199. (0.00010) RY*( 7) C 9 s( 3.01%)p15.12( 45.50%)d17.12( 51.49%) 200. (0.00007) RY*( 8) C 9 s( 5.65%)p 8.62( 48.65%)d 8.09( 45.70%) 201. (0.00004) RY*( 9) C 9 s( 14.13%)p 2.28( 32.17%)d 3.80( 53.69%) 202. (0.00003) RY*(10) C 9 s( 8.06%)p 5.12( 41.24%)d 6.29( 50.70%) 203. (0.00003) RY*(11) C 9 s( 2.69%)p19.46( 52.39%)d16.68( 44.92%) 204. (0.00002) RY*(12) C 9 s( 16.05%)p 3.25( 52.08%)d 1.99( 31.88%) 205. (0.00003) RY*(13) C 9 s( 0.64%)p75.38( 48.42%)d79.31( 50.94%) 206. (0.00000) RY*(14) C 9 s( 0.31%)p27.95( 8.74%)d99.99( 90.95%) 207. (0.00000) RY*(15) C 9 s( 31.31%)p 1.43( 44.68%)d 0.77( 24.02%) 208. (0.00000) RY*(16) C 9 s( 2.78%)p 8.32( 23.11%)d26.69( 74.12%) 209. (0.00000) RY*(17) C 9 s( 19.33%)p 1.42( 27.39%)d 2.76( 53.29%) 210. (0.00000) RY*(18) C 9 s( 2.30%)p20.13( 46.29%)d22.35( 51.41%) 211. (0.00000) RY*(19) C 9 s( 2.67%)p29.04( 77.49%)d 7.44( 19.84%) 212. (0.00000) RY*(20) C 9 s( 1.92%)p 5.25( 10.05%)d45.93( 88.03%) 213. (0.00000) RY*(21) C 9 s( 98.34%)p 0.01( 1.21%)d 0.00( 0.45%) 214. (0.00000) RY*(22) C 9 s( 0.92%)p11.81( 10.89%)d95.64( 88.18%) 215. (0.00065) RY*( 1) H 10 s( 76.88%)p 0.30( 23.12%) -0.0033 0.8767 0.0134 -0.0701 -0.0025 0.4757 216. (0.00020) RY*( 2) H 10 s( 16.75%)p 4.97( 83.25%) -0.0009 0.3982 -0.0945 0.5822 -0.2741 -0.6468 217. (0.00013) RY*( 3) H 10 s( 93.77%)p 0.07( 6.23%) 0.0016 -0.0124 0.9683 0.0533 -0.2438 0.0021 218. (0.00005) RY*( 4) H 10 s( 6.29%)p14.89( 93.71%) 219. (0.00003) RY*( 5) H 10 s( 6.35%)p14.76( 93.65%) 220. (0.00073) RY*( 1) H 11 s( 90.72%)p 0.10( 9.28%) -0.0032 0.9525 0.0017 -0.0682 0.0206 0.2961 221. (0.00022) RY*( 2) H 11 s( 7.84%)p11.76( 92.16%) -0.0006 0.2608 -0.1016 0.5062 -0.4323 -0.6917 222. (0.00012) RY*( 3) H 11 s( 43.03%)p 1.32( 56.97%) 0.0015 0.1240 0.6441 -0.5032 0.1847 -0.5315 223. (0.00010) RY*( 4) H 11 s( 54.59%)p 0.83( 45.41%) 0.0032 -0.0555 0.7368 0.5971 -0.0071 0.3123 224. (0.00004) RY*( 5) H 11 s( 3.86%)p24.89( 96.14%) 225. (0.00068) RY*( 1) H 12 s( 95.62%)p 0.05( 4.38%) -0.0036 0.9778 0.0122 -0.0268 0.0705 0.1951 226. (0.00020) RY*( 2) H 12 s( 49.80%)p 1.01( 50.20%) 0.0040 -0.1308 0.6935 -0.2948 -0.1507 0.6264 227. (0.00012) RY*( 3) H 12 s( 36.88%)p 1.71( 63.12%) 0.0080 0.1590 0.5860 0.0990 -0.4166 -0.6692 228. (0.00008) RY*( 4) H 12 s( 0.65%)p99.99( 99.35%) 229. (0.00005) RY*( 5) H 12 s( 17.09%)p 4.85( 82.91%) 230. (0.00072) RY*( 1) H 13 s( 97.64%)p 0.02( 2.36%) -0.0016 0.9881 0.0019 0.1124 0.0850 0.0610 231. (0.00021) RY*( 2) H 13 s( 0.94%)p99.99( 99.06%) 0.0005 0.0555 0.0795 0.0137 0.0484 -0.9940 232. (0.00014) RY*( 3) H 13 s( 83.36%)p 0.20( 16.64%) 0.0073 -0.0221 0.9127 -0.1483 0.3697 0.0878 233. (0.00006) RY*( 4) H 13 s( 10.47%)p 8.56( 89.53%) 234. (0.00004) RY*( 5) H 13 s( 7.63%)p12.10( 92.37%) 235. (0.00056) RY*( 1) H 14 s( 98.77%)p 0.01( 1.23%) -0.0027 0.9938 -0.0062 -0.0751 -0.0818 0.0026 236. (0.00020) RY*( 2) H 14 s( 0.47%)p99.99( 99.53%) 0.0005 -0.0050 0.0681 -0.0666 0.0270 0.9951 237. (0.00016) RY*( 3) H 14 s( 92.28%)p 0.08( 7.72%) 0.0045 0.0312 0.9601 0.0422 0.2656 -0.0699 238. (0.00005) RY*( 4) H 14 s( 0.42%)p99.99( 99.58%) 239. (0.00004) RY*( 5) H 14 s( 8.11%)p11.33( 91.89%) 240. (0.00045) RY*( 1) H 15 s( 97.47%)p 0.03( 2.53%) 0.0036 0.9872 0.0144 0.1540 0.0395 0.0055 241. (0.00020) RY*( 2) H 15 s( 0.16%)p99.99( 99.84%) 0.0001 0.0036 0.0403 -0.0652 0.0108 0.9970 242. (0.00016) RY*( 3) H 15 s( 94.77%)p 0.06( 5.23%) 0.0037 -0.0506 0.9722 0.2236 0.0407 -0.0249 243. (0.00005) RY*( 4) H 15 s( 0.02%)p99.99( 99.98%) 244. (0.00003) RY*( 5) H 15 s( 7.62%)p12.13( 92.38%) 245. (0.00056) RY*( 1) H 16 s( 98.86%)p 0.01( 1.14%) 0.0027 0.9943 0.0071 0.0877 -0.0605 -0.0028 246. (0.00020) RY*( 2) H 16 s( 0.19%)p99.99( 99.81%) 0.0004 0.0074 0.0431 -0.0593 -0.0057 0.9973 247. (0.00016) RY*( 3) H 16 s( 92.08%)p 0.09( 7.92%) 0.0046 -0.0341 0.9590 0.1424 -0.2404 -0.0341 248. (0.00005) RY*( 4) H 16 s( 5.97%)p15.75( 94.03%) 249. (0.00005) RY*( 5) H 16 s( 2.94%)p33.04( 97.06%) 250. (0.00126) RY*( 1) H 17 s( 96.85%)p 0.03( 3.15%) -0.0026 0.9840 0.0108 0.0561 0.0369 -0.1644 251. (0.00023) RY*( 2) H 17 s( 26.83%)p 2.73( 73.17%) -0.0068 -0.1459 0.4970 0.4620 -0.1209 -0.7096 252. (0.00013) RY*( 3) H 17 s( 5.68%)p16.62( 94.32%) -0.0011 0.0353 0.2356 -0.6614 -0.6942 -0.1546 253. (0.00006) RY*( 4) H 17 s( 66.42%)p 0.51( 33.58%) 254. (0.00001) RY*( 5) H 17 s( 4.29%)p22.31( 95.71%) 255. (0.00184) RY*( 1) B 18 s( 16.32%)p 4.64( 75.71%)d 0.49( 7.97%) -0.0000 -0.0129 0.4006 -0.0308 -0.0400 0.0069 -0.3559 -0.0162 0.0269 -0.0006 0.3318 -0.0224 -0.0667 -0.0300 0.6634 -0.2705 0.0118 0.0180 0.0902 0.1459 -0.1170 -0.1168 0.0841 -0.0757 -0.0772 -0.0455 -0.0429 256. (0.00110) RY*( 2) B 18 s( 0.80%)p99.99( 88.38%)d13.48( 10.82%) 0.0000 -0.0063 0.0690 0.0562 -0.0079 -0.0204 -0.6290 -0.0336 0.0429 -0.0183 -0.6666 -0.1562 0.0894 -0.0035 -0.0465 -0.0728 0.0151 -0.0537 0.0333 0.0457 -0.0937 0.2295 -0.0342 -0.0597 0.1782 0.0151 -0.0630 257. (0.00040) RY*( 3) B 18 s( 52.17%)p 0.64( 33.39%)d 0.28( 14.44%) -0.0000 0.0080 -0.2598 0.6732 -0.0304 -0.0009 0.1702 0.1387 0.0146 0.0011 -0.0616 -0.1047 0.0104 -0.0116 0.1720 -0.3496 0.3445 0.0669 -0.0251 0.0481 0.1619 0.0287 -0.1424 -0.0704 -0.0373 0.0088 -0.2885 258. (0.00025) RY*( 4) B 18 s( 5.44%)p 4.93( 26.85%)d12.44( 67.71%) -0.0000 0.0072 -0.0278 0.2315 0.0033 0.0019 0.1601 0.2857 0.0400 -0.0029 0.0077 -0.2529 -0.0154 0.0023 -0.0295 0.0212 -0.3067 0.1492 0.5396 -0.1582 -0.5334 0.0534 0.1613 -0.0529 0.0712 -0.1138 0.0668 259. (0.00020) RY*( 5) B 18 s( 10.13%)p 4.39( 44.52%)d 4.48( 45.35%) -0.0000 -0.0067 0.3126 0.0118 -0.0587 0.0068 0.0312 0.2636 -0.3084 -0.0028 -0.0350 -0.1669 0.2185 -0.0075 0.2021 0.3436 0.2092 0.0995 -0.1049 -0.4856 0.0985 0.1453 -0.3230 0.0321 -0.0682 -0.2201 0.0864 260. (0.00011) RY*( 6) B 18 s( 0.71%)p69.45( 49.10%)d71.01( 50.20%) 0.0000 0.0018 0.0413 0.0028 0.0731 -0.0035 -0.3277 0.1835 -0.1610 0.0080 0.1748 -0.0564 -0.2845 0.0020 -0.4369 -0.1310 -0.0337 -0.0596 -0.1729 -0.2506 -0.1375 -0.2293 -0.0094 -0.1849 -0.3955 -0.1052 -0.3639 261. (0.00011) RY*( 7) B 18 s( 2.80%)p11.38( 31.89%)d23.30( 65.30%) 0.0000 -0.0033 0.0202 0.1646 -0.0227 -0.0003 -0.1610 0.0847 0.2699 -0.0028 0.0259 0.4203 -0.1292 0.0049 -0.0026 0.0935 0.1011 0.0549 -0.0316 -0.2500 -0.2571 -0.3946 -0.3253 0.3121 0.3697 0.1576 0.0022 262. (0.00007) RY*( 8) B 18 s( 3.31%)p16.86( 55.74%)d12.39( 40.95%) 263. (0.00004) RY*( 9) B 18 s( 5.50%)p 8.03( 44.13%)d 9.16( 50.38%) 264. (0.00004) RY*(10) B 18 s( 13.46%)p 3.42( 46.09%)d 3.00( 40.44%) 265. (0.00002) RY*(11) B 18 s( 25.92%)p 2.34( 60.57%)d 0.52( 13.52%) 266. (0.00001) RY*(12) B 18 s( 3.60%)p 1.79( 6.46%)d24.97( 89.94%) 267. (0.00000) RY*(13) B 18 s( 1.89%)p 4.72( 8.91%)d47.21( 89.20%) 268. (0.00000) RY*(14) B 18 s( 4.34%)p14.86( 64.51%)d 7.18( 31.15%) 269. (0.00000) RY*(15) B 18 s( 94.34%)p 0.02( 1.61%)d 0.04( 4.05%) 270. (0.00000) RY*(16) B 18 s( 1.14%)p50.83( 57.72%)d36.23( 41.14%) 271. (0.00000) RY*(17) B 18 s( 0.58%)p99.99( 70.89%)d49.48( 28.53%) 272. (0.00000) RY*(18) B 18 s( 12.39%)p 4.55( 56.37%)d 2.52( 31.24%) 273. (0.00000) RY*(19) B 18 s( 1.61%)p 5.24( 8.42%)d56.00( 89.97%) 274. (0.00001) RY*(20) B 18 s( 27.27%)p 0.92( 25.05%)d 1.75( 47.69%) 275. (0.00000) RY*(21) B 18 s( 1.96%)p 5.37( 10.54%)d44.57( 87.49%) 276. (0.00001) RY*(22) B 18 s( 14.40%)p 2.33( 33.58%)d 3.61( 52.02%) 277. (0.00061) RY*( 1) H 19 s( 98.02%)p 0.02( 1.98%) -0.0027 0.9900 -0.0034 0.1344 -0.0073 0.0409 278. (0.00009) RY*( 2) H 19 s( 83.63%)p 0.20( 16.37%) 279. (0.00005) RY*( 3) H 19 s( 10.65%)p 8.39( 89.35%) 280. (0.00002) RY*( 4) H 19 s( 6.04%)p15.57( 93.96%) 281. (0.00002) RY*( 5) H 19 s( 1.72%)p57.06( 98.28%) 282. (0.00065) RY*( 1) H 20 s( 97.75%)p 0.02( 2.25%) -0.0024 0.9887 -0.0035 0.0517 -0.1366 0.0341 283. (0.00009) RY*( 2) H 20 s( 47.79%)p 1.09( 52.21%) 284. (0.00005) RY*( 3) H 20 s( 43.18%)p 1.32( 56.82%) 285. (0.00003) RY*( 4) H 20 s( 10.23%)p 8.77( 89.77%) 286. (0.00001) RY*( 5) H 20 s( 1.10%)p89.94( 98.90%) 287. (0.01616) BD*( 1) C 1 - C 2 ( 49.89%) 0.7063* C 1 s( 35.79%)p 1.79( 64.10%)d 0.00( 0.11%) -0.0001 -0.5981 0.0131 0.0005 0.0003 -0.2813 0.0446 0.0011 0.0015 -0.7480 0.0053 -0.0129 -0.0010 -0.0118 0.0032 0.0001 0.0001 -0.0058 -0.0078 -0.0018 0.0010 0.0001 -0.0006 0.0172 0.0070 0.0255 -0.0045 ( 50.11%) -0.7079* C 2 s( 35.69%)p 1.80( 64.19%)d 0.00( 0.11%) -0.0001 -0.5973 0.0118 0.0008 -0.0002 0.2258 0.0325 -0.0085 0.0018 0.7672 -0.0313 -0.0096 0.0004 0.0131 0.0025 -0.0005 0.0001 -0.0142 -0.0048 -0.0023 0.0013 -0.0007 -0.0003 0.0112 0.0092 0.0259 -0.0052 288. (0.32537) BD*( 2) C 1 - C 2 ( 49.74%) 0.7053* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0016 0.0008 0.0000 0.0002 0.0709 0.0012 -0.0015 0.0000 -0.0096 -0.0001 0.0002 0.0001 -0.9970 -0.0170 0.0156 -0.0019 0.0011 0.0003 0.0061 -0.0013 -0.0146 -0.0063 -0.0002 0.0001 0.0009 -0.0002 ( 50.26%) -0.7089* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0011 0.0005 0.0004 0.0000 0.0715 0.0013 0.0013 0.0000 -0.0049 -0.0003 -0.0005 -0.0001 -0.9970 -0.0180 -0.0158 -0.0021 -0.0004 -0.0005 0.0137 0.0023 0.0088 0.0056 -0.0009 -0.0003 0.0018 0.0001 289. (0.01470) BD*( 1) C 1 - C 6 ( 50.36%) 0.7096* C 1 s( 35.67%)p 1.80( 64.22%)d 0.00( 0.11%) 0.0001 0.5971 -0.0108 -0.0005 0.0004 -0.7765 0.0093 -0.0130 -0.0017 -0.1845 0.0440 0.0021 0.0015 -0.0544 0.0001 -0.0009 -0.0001 0.0019 0.0056 0.0044 0.0000 -0.0002 0.0006 0.0181 0.0090 -0.0257 0.0045 ( 49.64%) -0.7046* C 6 s( 36.00%)p 1.77( 63.89%)d 0.00( 0.10%) 0.0000 0.5997 -0.0188 -0.0001 0.0001 0.7852 -0.0242 -0.0089 -0.0004 0.1333 0.0368 -0.0065 0.0012 0.0506 -0.0022 -0.0010 -0.0000 0.0116 0.0029 0.0032 0.0004 0.0003 0.0004 0.0116 0.0110 -0.0247 0.0034 290. (0.01380) BD*( 1) C 1 - H 16 ( 39.52%) 0.6287* C 1 s( 28.41%)p 2.52( 71.54%)d 0.00( 0.04%) -0.0004 0.5327 0.0198 0.0007 -0.0001 0.5565 0.0101 -0.0017 -0.0011 -0.6351 -0.0130 0.0013 0.0014 0.0449 0.0008 -0.0002 -0.0001 -0.0163 -0.0100 0.0008 0.0005 -0.0013 -0.0008 -0.0023 -0.0014 -0.0066 -0.0044 ( 60.48%) -0.7777* H 16 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0006 0.0010 -0.0134 0.0155 -0.0011 291. (0.01626) BD*( 1) C 2 - C 3 ( 50.06%) 0.7075* C 2 s( 35.64%)p 1.80( 64.25%)d 0.00( 0.11%) 0.0000 0.5969 -0.0110 -0.0000 0.0004 -0.5100 -0.0174 0.0115 -0.0017 0.6153 -0.0414 -0.0055 -0.0005 -0.0403 -0.0011 0.0009 -0.0001 -0.0179 -0.0099 0.0035 -0.0008 -0.0015 -0.0006 0.0027 -0.0028 -0.0254 0.0048 ( 49.94%) -0.7067* C 3 s( 35.73%)p 1.80( 64.16%)d 0.00( 0.11%) 0.0001 0.5976 -0.0130 -0.0002 -0.0004 0.5517 -0.0429 0.0039 -0.0012 -0.5774 -0.0128 -0.0119 -0.0015 0.0417 -0.0031 0.0004 0.0000 -0.0165 -0.0103 0.0026 -0.0003 -0.0013 -0.0008 -0.0077 0.0008 -0.0252 0.0043 292. (0.01388) BD*( 1) C 2 - H 15 ( 39.56%) 0.6290* C 2 s( 28.54%)p 2.50( 71.41%)d 0.00( 0.05%) 0.0004 -0.5339 -0.0189 -0.0008 0.0005 -0.8254 -0.0159 -0.0019 0.0018 -0.1710 -0.0030 -0.0004 0.0003 -0.0577 -0.0010 -0.0001 0.0001 -0.0069 -0.0038 -0.0018 -0.0012 -0.0005 -0.0003 -0.0155 -0.0091 0.0065 0.0044 ( 60.44%) -0.7774* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0003 -0.0010 0.0202 0.0041 0.0015 293. (0.01471) BD*( 1) C 3 - C 4 ( 50.34%) 0.7095* C 3 s( 35.82%)p 1.79( 64.06%)d 0.00( 0.11%) 0.0001 0.5984 -0.0108 -0.0009 0.0005 -0.7854 0.0248 -0.0109 -0.0012 -0.1353 -0.0372 -0.0071 -0.0021 -0.0568 0.0020 -0.0010 -0.0002 0.0120 0.0024 0.0045 0.0000 0.0008 0.0002 0.0138 0.0104 -0.0256 0.0045 ( 49.66%) -0.7047* C 4 s( 35.95%)p 1.78( 63.95%)d 0.00( 0.10%) 0.0000 0.5993 0.0180 0.0000 -0.0001 0.7755 -0.0080 -0.0095 0.0007 0.1806 -0.0425 0.0021 -0.0012 0.0590 -0.0003 -0.0007 0.0002 0.0005 0.0057 0.0044 0.0003 -0.0002 0.0006 0.0167 0.0095 -0.0240 0.0039 294. (0.30747) BD*( 2) C 3 - C 4 ( 49.63%) 0.7045* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0003 0.0012 0.0001 0.0002 0.0726 0.0005 -0.0004 0.0007 -0.0023 0.0001 0.0001 -0.0003 -0.9969 -0.0164 0.0160 -0.0026 -0.0008 -0.0003 0.0109 0.0052 0.0125 0.0018 -0.0007 -0.0004 0.0021 0.0001 ( 50.37%) -0.7097* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0047 -0.0018 0.0014 -0.0000 0.0729 0.0005 0.0009 -0.0002 -0.0023 0.0011 0.0000 -0.0000 -0.9970 -0.0096 -0.0180 -0.0021 -0.0012 0.0004 -0.0135 -0.0067 0.0082 -0.0013 0.0006 0.0007 -0.0007 -0.0018 295. (0.01392) BD*( 1) C 3 - H 14 ( 39.53%) 0.6287* C 3 s( 28.32%)p 2.53( 71.63%)d 0.00( 0.04%) 0.0004 -0.5318 -0.0198 -0.0008 0.0001 -0.2647 -0.0052 0.0010 0.0002 -0.8035 -0.0156 0.0019 0.0020 -0.0176 -0.0000 0.0000 0.0000 -0.0088 -0.0064 0.0001 0.0001 -0.0004 -0.0005 0.0135 0.0082 0.0068 0.0043 ( 60.47%) -0.7776* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 -0.0010 0.0060 0.0198 0.0004 296. (0.02596) BD*( 1) C 4 - C 5 ( 51.23%) 0.7157* C 4 s( 35.38%)p 1.82( 64.51%)d 0.00( 0.11%) 0.0001 0.5948 0.0020 0.0016 0.0018 -0.2839 0.0233 0.0031 0.0020 -0.7507 -0.0015 0.0124 -0.0020 -0.0162 0.0014 -0.0002 0.0003 0.0066 0.0079 0.0019 -0.0009 -0.0001 0.0006 -0.0161 -0.0078 -0.0247 0.0031 ( 48.77%) -0.6984* C 5 s( 34.24%)p 1.92( 65.70%)d 0.00( 0.06%) -0.0000 0.5852 0.0006 0.0014 0.0007 0.2427 0.0097 -0.0010 -0.0000 0.7732 -0.0066 -0.0064 0.0004 0.0072 0.0001 -0.0006 0.0001 0.0027 0.0100 0.0017 -0.0003 -0.0000 0.0004 -0.0025 -0.0143 -0.0150 -0.0067 297. (0.01404) BD*( 1) C 4 - H 13 ( 39.29%) 0.6268* C 4 s( 28.53%)p 2.50( 71.42%)d 0.00( 0.04%) 0.0004 -0.5339 0.0161 0.0016 0.0014 0.5570 0.0120 -0.0018 -0.0018 -0.6342 -0.0050 -0.0019 0.0013 0.0396 0.0030 0.0003 0.0001 0.0142 0.0108 -0.0020 0.0005 0.0012 0.0005 -0.0025 0.0037 0.0096 0.0029 ( 60.71%) -0.7792* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 -0.0006 -0.0135 0.0157 -0.0000 298. (0.02263) BD*( 1) C 5 - C 6 ( 48.74%) 0.6982* C 5 s( 34.00%)p 1.94( 65.93%)d 0.00( 0.07%) 0.0000 -0.5831 0.0008 0.0009 -0.0002 -0.5326 -0.0085 0.0018 -0.0003 0.6093 -0.0108 -0.0049 0.0001 -0.0642 -0.0003 -0.0004 -0.0001 0.0039 0.0173 -0.0023 -0.0012 0.0005 0.0015 0.0018 0.0027 0.0171 0.0064 ( 51.26%) -0.7159* C 6 s( 35.71%)p 1.80( 64.19%)d 0.00( 0.10%) -0.0001 -0.5975 0.0017 -0.0005 -0.0018 0.5527 -0.0226 -0.0092 -0.0016 -0.5784 -0.0101 0.0115 -0.0024 0.0320 -0.0020 -0.0012 -0.0001 0.0149 0.0118 -0.0030 0.0002 0.0017 0.0006 0.0067 -0.0003 0.0244 -0.0021 299. (0.36585) BD*( 2) C 5 - C 6 ( 48.87%) 0.6991* C 5 s( 0.01%)p99.99( 99.96%)d 2.14( 0.03%) -0.0002 0.0103 0.0014 0.0031 -0.0001 0.0815 0.0047 0.0007 0.0005 -0.0240 -0.0005 -0.0013 -0.0001 -0.9961 -0.0027 -0.0126 -0.0054 -0.0014 -0.0003 -0.0104 -0.0085 0.0033 0.0063 -0.0003 0.0004 0.0037 -0.0016 ( 51.13%) -0.7150* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0001 0.0065 0.0018 0.0016 0.0004 0.0601 0.0014 -0.0008 0.0005 -0.0044 0.0002 -0.0004 0.0000 -0.9978 -0.0096 -0.0163 -0.0052 0.0003 0.0006 0.0047 0.0011 -0.0167 -0.0045 0.0001 -0.0000 0.0019 -0.0004 300. (0.03104) BD*( 1) C 5 - C 8 ( 50.22%) 0.7086* C 5 s( 31.65%)p 2.16( 68.30%)d 0.00( 0.05%) 0.0000 0.5626 0.0024 -0.0006 -0.0010 -0.8062 -0.0096 0.0056 0.0044 -0.1721 0.0041 0.0017 0.0005 -0.0561 0.0035 0.0003 0.0003 0.0044 0.0067 0.0024 0.0020 0.0007 0.0007 0.0035 0.0146 -0.0131 -0.0063 ( 49.78%) -0.7056* C 8 s( 33.15%)p 2.01( 66.75%)d 0.00( 0.10%) 0.0000 0.5757 0.0066 -0.0027 0.0013 0.7848 -0.0119 -0.0100 -0.0028 0.2067 0.0171 -0.0009 0.0026 0.0906 0.0080 -0.0045 -0.0005 0.0155 0.0018 0.0066 0.0007 0.0038 -0.0007 0.0162 0.0055 -0.0191 0.0009 301. (0.01432) BD*( 1) C 6 - H 7 ( 39.68%) 0.6299* C 6 s( 28.15%)p 2.55( 71.81%)d 0.00( 0.04%) -0.0004 0.5303 0.0170 -0.0005 -0.0017 -0.2678 -0.0121 0.0008 0.0015 -0.8038 -0.0080 -0.0021 0.0027 -0.0091 -0.0014 -0.0002 0.0001 0.0095 0.0066 0.0006 -0.0005 0.0006 0.0000 -0.0079 -0.0107 -0.0096 -0.0033 ( 60.32%) -0.7766* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0015 0.0008 0.0066 0.0199 0.0001 302. (0.02392) BD*( 1) C 8 - C 9 ( 48.48%) 0.6963* C 8 s( 30.38%)p 2.29( 69.54%)d 0.00( 0.08%) 0.0000 -0.5509 -0.0159 0.0001 0.0005 0.4547 -0.0123 -0.0067 -0.0007 -0.4311 -0.0135 0.0077 -0.0037 0.5487 -0.0355 0.0027 0.0040 0.0218 0.0020 -0.0043 -0.0087 0.0081 0.0060 0.0010 0.0005 0.0106 -0.0029 ( 51.52%) -0.7178* C 9 s( 31.16%)p 2.20( 68.62%)d 0.01( 0.22%) -0.0004 -0.5581 -0.0111 -0.0021 -0.0000 -0.6402 0.0189 0.0091 -0.0026 0.5181 -0.0206 -0.0064 0.0021 -0.0806 -0.0215 0.0092 0.0014 0.0347 0.0031 -0.0200 -0.0002 0.0224 -0.0022 -0.0065 -0.0002 -0.0018 0.0089 303. (0.01953) BD*( 1) C 8 - H 12 ( 38.35%) 0.6193* C 8 s( 26.42%)p 2.78( 73.52%)d 0.00( 0.06%) -0.0004 0.5138 -0.0101 0.0063 -0.0003 -0.1523 0.0024 -0.0036 -0.0006 -0.8434 -0.0102 -0.0097 -0.0027 -0.0205 0.0052 -0.0016 -0.0009 0.0062 0.0040 -0.0004 -0.0011 -0.0001 0.0000 -0.0158 -0.0108 -0.0144 -0.0016 ( 61.65%) -0.7852* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0022 0.0005 0.0039 0.0209 0.0004 304. (0.01252) BD*( 1) C 9 - H 10 ( 38.40%) 0.6197* C 9 s( 25.32%)p 2.95( 74.59%)d 0.00( 0.09%) -0.0006 0.5032 -0.0055 0.0049 0.0004 -0.6521 -0.0004 -0.0021 0.0002 -0.3364 -0.0210 -0.0027 0.0001 -0.4548 0.0093 -0.0078 -0.0005 0.0207 0.0041 0.0124 0.0051 0.0108 0.0035 -0.0002 0.0064 -0.0097 0.0001 ( 61.60%) -0.7848* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0003 0.0146 0.0107 0.0077 305. (0.01407) BD*( 1) C 9 - H 11 ( 38.73%) 0.6224* C 9 s( 25.84%)p 2.87( 74.07%)d 0.00( 0.10%) 0.0004 -0.5083 0.0038 -0.0010 0.0000 -0.2200 -0.0219 0.0011 0.0001 -0.7678 0.0022 -0.0004 0.0014 0.3195 -0.0145 0.0033 0.0000 -0.0223 -0.0013 0.0030 0.0032 0.0051 0.0056 0.0087 0.0084 0.0152 0.0011 ( 61.27%) -0.7827* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0016 -0.0004 0.0085 0.0187 -0.0051 306. (0.01443) BD*( 1) C 9 - B 18 ( 34.04%) 0.5834* C 9 s( 17.45%)p 4.72( 82.31%)d 0.01( 0.24%) -0.0015 -0.4175 -0.0005 0.0114 0.0005 0.3377 -0.0070 0.0050 -0.0007 -0.1635 0.0052 -0.0060 -0.0003 -0.8251 -0.0369 0.0015 -0.0004 -0.0011 -0.0017 -0.0119 0.0048 0.0201 -0.0058 0.0015 -0.0000 -0.0426 0.0048 ( 65.96%) -0.8122* B 18 s( 21.88%)p 3.56( 77.96%)d 0.01( 0.15%) -0.0028 -0.4674 0.0164 0.0091 0.0014 0.0077 0.0020 0.0082 0.0096 -0.1269 0.0018 -0.0030 -0.0027 0.8736 0.0113 -0.0072 -0.0015 0.0027 0.0050 0.0180 0.0112 -0.0066 -0.0074 -0.0038 -0.0027 -0.0292 -0.0092 307. (0.01132) BD*( 1) H 17 - B 18 ( 47.20%) 0.6871* H 17 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0004 0.0005 0.0110 -0.0130 0.0192 ( 52.80%) -0.7266* B 18 s( 31.42%)p 2.18( 68.41%)d 0.01( 0.17%) -0.0019 -0.5605 0.0062 0.0013 0.0020 -0.5946 0.0092 0.0030 0.0076 0.5318 0.0006 -0.0000 0.0018 -0.2174 -0.0118 -0.0005 -0.0091 0.0334 0.0093 0.0008 0.0111 0.0013 -0.0099 -0.0071 -0.0017 0.0141 0.0048 308. (0.00798) BD*( 1) B 18 - H 19 ( 50.62%) 0.7115* B 18 s( 23.09%)p 3.33( 76.82%)d 0.00( 0.08%) -0.0009 0.4805 0.0080 0.0035 0.0016 -0.7955 0.0002 -0.0027 0.0023 -0.2935 0.0174 0.0005 -0.0007 0.2208 0.0150 0.0059 -0.0008 0.0197 -0.0097 0.0019 0.0024 -0.0054 0.0023 0.0041 -0.0115 -0.0095 0.0079 ( 49.38%) -0.7027* H 19 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0003 0.0003 0.0204 0.0120 -0.0067 309. (0.00646) BD*( 1) B 18 - H 20 ( 50.75%) 0.7124* B 18 s( 23.53%)p 3.25( 76.38%)d 0.00( 0.09%) -0.0008 0.4850 0.0065 0.0018 0.0009 0.1077 -0.0211 -0.0030 0.0004 0.7832 -0.0050 -0.0004 0.0023 0.3716 0.0141 0.0034 0.0004 0.0158 -0.0034 0.0091 -0.0024 0.0067 -0.0090 -0.0130 0.0126 -0.0099 0.0019 ( 49.25%) -0.7018* H 20 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 0.0003 -0.0060 -0.0204 -0.0120 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 89.1 71.5 89.4 72.8 1.3 -- -- -- 2. BD ( 2) C 1 - C 2 89.1 71.5 4.1 172.4 89.9 4.1 175.5 89.9 3. BD ( 1) C 1 - C 6 93.7 191.5 94.0 189.9 1.6 -- -- -- 5. BD ( 1) C 2 - C 3 92.9 131.7 -- -- -- 87.2 310.3 1.4 7. BD ( 1) C 3 - C 4 94.2 191.5 94.0 193.2 1.8 85.7 10.4 1.1 8. BD ( 2) C 3 - C 4 94.2 191.5 175.8 358.1 89.9 175.9 359.1 90.1 12. BD ( 1) C 5 - C 6 86.6 312.1 85.4 312.3 1.2 92.1 131.9 1.3 13. BD ( 2) C 5 - C 6 86.6 312.1 174.9 343.5 89.0 176.6 355.7 89.1 14. BD ( 1) C 5 - C 8 95.2 193.6 93.6 191.6 2.6 83.3 16.5 3.2 16. BD ( 1) C 8 - C 9 111.2 139.4 130.0 134.6 19.3 83.4 321.3 14.7 18. BD ( 1) C 9 - H 10 117.8 207.6 121.3 208.8 3.6 -- -- -- 19. BD ( 1) C 9 - H 11 108.5 74.2 111.0 72.5 3.0 -- -- -- 20. BD ( 1) C 9 - B 18 7.7 194.2 23.4 153.8 18.2 171.3 101.9 11.4 21. BD ( 1) H 17 - B 18 114.3 137.0 -- -- -- 73.1 317.1 7.3 22. BD ( 1) B 18 - H 19 80.4 207.2 74.0 199.2 10.1 -- -- -- 23. BD ( 1) B 18 - H 20 68.7 74.4 63.6 83.9 10.1 -- -- -- 33. LP*( 1) C 8 -- -- 28.2 145.7 -- -- -- -- 288. BD*( 2) C 1 - C 2 89.1 71.5 4.1 172.4 89.9 4.1 175.5 89.9 294. BD*( 2) C 3 - C 4 94.2 191.5 175.8 358.1 89.9 175.9 359.1 90.1 299. BD*( 2) C 5 - C 6 86.6 312.1 174.9 343.5 89.0 176.6 355.7 89.1 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 78. RY*( 1) C 3 1.24 1.95 0.044 1. BD ( 1) C 1 - C 2 / 79. RY*( 2) C 3 1.35 2.03 0.047 1. BD ( 1) C 1 - C 2 /144. RY*( 1) C 6 0.96 2.01 0.039 1. BD ( 1) C 1 - C 2 /145. RY*( 2) C 6 1.84 1.82 0.052 1. BD ( 1) C 1 - C 2 /289. BD*( 1) C 1 - C 6 2.81 1.27 0.053 1. BD ( 1) C 1 - C 2 /290. BD*( 1) C 1 - H 16 1.00 1.13 0.030 1. BD ( 1) C 1 - C 2 /291. BD*( 1) C 2 - C 3 2.67 1.27 0.052 1. BD ( 1) C 1 - C 2 /292. BD*( 1) C 2 - H 15 0.96 1.14 0.030 1. BD ( 1) C 1 - C 2 /295. BD*( 1) C 3 - H 14 2.48 1.13 0.047 1. BD ( 1) C 1 - C 2 /301. BD*( 1) C 6 - H 7 2.61 1.13 0.048 2. BD ( 2) C 1 - C 2 / 80. RY*( 3) C 3 1.08 0.73 0.028 2. BD ( 2) C 1 - C 2 /147. RY*( 4) C 6 0.60 0.88 0.023 2. BD ( 2) C 1 - C 2 /294. BD*( 2) C 3 - C 4 19.51 0.28 0.067 2. BD ( 2) C 1 - C 2 /299. BD*( 2) C 5 - C 6 20.73 0.28 0.069 3. BD ( 1) C 1 - C 6 / 56. RY*( 1) C 2 1.23 1.98 0.044 3. BD ( 1) C 1 - C 6 / 57. RY*( 2) C 2 1.30 2.05 0.046 3. BD ( 1) C 1 - C 6 /123. RY*( 2) C 5 2.14 1.93 0.058 3. BD ( 1) C 1 - C 6 /287. BD*( 1) C 1 - C 2 2.76 1.27 0.053 3. BD ( 1) C 1 - C 6 /290. BD*( 1) C 1 - H 16 0.97 1.13 0.030 3. BD ( 1) C 1 - C 6 /292. BD*( 1) C 2 - H 15 2.45 1.14 0.047 3. BD ( 1) C 1 - C 6 /298. BD*( 1) C 5 - C 6 3.43 1.26 0.059 3. BD ( 1) C 1 - C 6 /300. BD*( 1) C 5 - C 8 3.76 1.14 0.059 3. BD ( 1) C 1 - C 6 /301. BD*( 1) C 6 - H 7 1.03 1.13 0.031 4. BD ( 1) C 1 - H 16 / 56. RY*( 1) C 2 1.45 1.79 0.046 4. BD ( 1) C 1 - H 16 /144. RY*( 1) C 6 1.52 1.83 0.047 4. BD ( 1) C 1 - H 16 /148. RY*( 5) C 6 0.61 2.02 0.032 4. BD ( 1) C 1 - H 16 /287. BD*( 1) C 1 - C 2 0.60 1.09 0.023 4. BD ( 1) C 1 - H 16 /289. BD*( 1) C 1 - C 6 0.61 1.09 0.023 4. BD ( 1) C 1 - H 16 /291. BD*( 1) C 2 - C 3 3.73 1.09 0.057 4. BD ( 1) C 1 - H 16 /298. BD*( 1) C 5 - C 6 3.94 1.08 0.058 5. BD ( 1) C 2 - C 3 / 34. RY*( 1) C 1 1.25 1.96 0.044 5. BD ( 1) C 2 - C 3 / 35. RY*( 2) C 1 1.37 2.03 0.047 5. BD ( 1) C 2 - C 3 /100. RY*( 1) C 4 1.11 2.01 0.042 5. BD ( 1) C 2 - C 3 /101. RY*( 2) C 4 1.78 2.02 0.054 5. BD ( 1) C 2 - C 3 /287. BD*( 1) C 1 - C 2 2.69 1.27 0.052 5. BD ( 1) C 2 - C 3 /290. BD*( 1) C 1 - H 16 2.55 1.13 0.048 5. BD ( 1) C 2 - C 3 /292. BD*( 1) C 2 - H 15 0.94 1.13 0.029 5. BD ( 1) C 2 - C 3 /293. BD*( 1) C 3 - C 4 2.79 1.28 0.053 5. BD ( 1) C 2 - C 3 /295. BD*( 1) C 3 - H 14 0.96 1.13 0.030 5. BD ( 1) C 2 - C 3 /297. BD*( 1) C 4 - H 13 2.53 1.14 0.048 6. BD ( 1) C 2 - H 15 / 34. RY*( 1) C 1 1.51 1.77 0.046 6. BD ( 1) C 2 - H 15 / 78. RY*( 1) C 3 1.55 1.77 0.047 6. BD ( 1) C 2 - H 15 /287. BD*( 1) C 1 - C 2 0.59 1.09 0.023 6. BD ( 1) C 2 - H 15 /289. BD*( 1) C 1 - C 6 3.81 1.09 0.058 6. BD ( 1) C 2 - H 15 /291. BD*( 1) C 2 - C 3 0.58 1.09 0.022 6. BD ( 1) C 2 - H 15 /293. BD*( 1) C 3 - C 4 3.84 1.09 0.058 7. BD ( 1) C 3 - C 4 / 56. RY*( 1) C 2 1.20 1.98 0.044 7. BD ( 1) C 3 - C 4 / 57. RY*( 2) C 2 1.28 2.05 0.046 7. BD ( 1) C 3 - C 4 /122. RY*( 1) C 5 2.26 1.91 0.059 7. BD ( 1) C 3 - C 4 /291. BD*( 1) C 2 - C 3 2.74 1.27 0.053 7. BD ( 1) C 3 - C 4 /292. BD*( 1) C 2 - H 15 2.41 1.14 0.047 7. BD ( 1) C 3 - C 4 /295. BD*( 1) C 3 - H 14 0.96 1.14 0.030 7. BD ( 1) C 3 - C 4 /296. BD*( 1) C 4 - C 5 3.50 1.26 0.059 7. BD ( 1) C 3 - C 4 /297. BD*( 1) C 4 - H 13 1.09 1.14 0.032 7. BD ( 1) C 3 - C 4 /300. BD*( 1) C 5 - C 8 3.98 1.14 0.060 8. BD ( 2) C 3 - C 4 / 58. RY*( 3) C 2 1.14 0.71 0.028 8. BD ( 2) C 3 - C 4 /288. BD*( 2) C 1 - C 2 20.44 0.28 0.068 8. BD ( 2) C 3 - C 4 /299. BD*( 2) C 5 - C 6 20.64 0.28 0.069 9. BD ( 1) C 3 - H 14 / 56. RY*( 1) C 2 1.43 1.79 0.045 9. BD ( 1) C 3 - H 14 /100. RY*( 1) C 4 1.59 1.83 0.048 9. BD ( 1) C 3 - H 14 /104. RY*( 5) C 4 0.61 2.42 0.034 9. BD ( 1) C 3 - H 14 /287. BD*( 1) C 1 - C 2 3.76 1.09 0.057 9. BD ( 1) C 3 - H 14 /291. BD*( 1) C 2 - C 3 0.57 1.08 0.022 9. BD ( 1) C 3 - H 14 /293. BD*( 1) C 3 - C 4 0.60 1.09 0.023 9. BD ( 1) C 3 - H 14 /296. BD*( 1) C 4 - C 5 3.97 1.08 0.058 9. BD ( 1) C 3 - H 14 /297. BD*( 1) C 4 - H 13 0.51 0.96 0.020 10. BD ( 1) C 4 - C 5 / 78. RY*( 1) C 3 1.50 1.94 0.048 10. BD ( 1) C 4 - C 5 / 79. RY*( 2) C 3 1.35 2.02 0.047 10. BD ( 1) C 4 - C 5 /144. RY*( 1) C 6 1.02 2.01 0.041 10. BD ( 1) C 4 - C 5 /171. RY*( 1) C 8 1.76 1.66 0.049 10. BD ( 1) C 4 - C 5 /293. BD*( 1) C 3 - C 4 3.10 1.27 0.056 10. BD ( 1) C 4 - C 5 /295. BD*( 1) C 3 - H 14 2.23 1.13 0.045 10. BD ( 1) C 4 - C 5 /297. BD*( 1) C 4 - H 13 1.03 1.13 0.031 10. BD ( 1) C 4 - C 5 /298. BD*( 1) C 5 - C 6 3.83 1.25 0.062 10. BD ( 1) C 4 - C 5 /300. BD*( 1) C 5 - C 8 3.04 1.14 0.053 10. BD ( 1) C 4 - C 5 /301. BD*( 1) C 6 - H 7 2.44 1.12 0.047 10. BD ( 1) C 4 - C 5 /303. BD*( 1) C 8 - H 12 1.24 1.12 0.033 11. BD ( 1) C 4 - H 13 / 78. RY*( 1) C 3 1.24 1.77 0.042 11. BD ( 1) C 4 - H 13 /122. RY*( 1) C 5 1.07 1.73 0.038 11. BD ( 1) C 4 - H 13 /123. RY*( 2) C 5 0.89 1.74 0.035 11. BD ( 1) C 4 - H 13 /125. RY*( 4) C 5 0.51 3.00 0.035 11. BD ( 1) C 4 - H 13 /126. RY*( 5) C 5 0.54 2.95 0.036 11. BD ( 1) C 4 - H 13 /291. BD*( 1) C 2 - C 3 3.81 1.09 0.057 11. BD ( 1) C 4 - H 13 /293. BD*( 1) C 3 - C 4 0.74 1.09 0.025 11. BD ( 1) C 4 - H 13 /295. BD*( 1) C 3 - H 14 0.52 0.95 0.020 11. BD ( 1) C 4 - H 13 /296. BD*( 1) C 4 - C 5 0.81 1.08 0.026 11. BD ( 1) C 4 - H 13 /298. BD*( 1) C 5 - C 6 4.51 1.08 0.062 12. BD ( 1) C 5 - C 6 / 33. LP*( 1) C 8 0.93 0.54 0.026 12. BD ( 1) C 5 - C 6 / 34. RY*( 1) C 1 1.50 1.95 0.049 12. BD ( 1) C 5 - C 6 / 35. RY*( 2) C 1 1.40 2.02 0.048 12. BD ( 1) C 5 - C 6 /100. RY*( 1) C 4 0.96 2.01 0.039 12. BD ( 1) C 5 - C 6 /171. RY*( 1) C 8 1.89 1.66 0.050 12. BD ( 1) C 5 - C 6 /289. BD*( 1) C 1 - C 6 3.00 1.27 0.055 12. BD ( 1) C 5 - C 6 /290. BD*( 1) C 1 - H 16 2.19 1.13 0.045 12. BD ( 1) C 5 - C 6 /296. BD*( 1) C 4 - C 5 3.81 1.26 0.062 12. BD ( 1) C 5 - C 6 /297. BD*( 1) C 4 - H 13 2.49 1.13 0.048 12. BD ( 1) C 5 - C 6 /300. BD*( 1) C 5 - C 8 2.75 1.14 0.050 12. BD ( 1) C 5 - C 6 /301. BD*( 1) C 6 - H 7 1.00 1.12 0.030 12. BD ( 1) C 5 - C 6 /302. BD*( 1) C 8 - C 9 1.59 1.17 0.039 13. BD ( 2) C 5 - C 6 / 33. LP*( 1) C 8 40.76 0.10 0.065 13. BD ( 2) C 5 - C 6 / 36. RY*( 3) C 1 1.10 0.71 0.027 13. BD ( 2) C 5 - C 6 /102. RY*( 3) C 4 1.38 0.84 0.033 13. BD ( 2) C 5 - C 6 /174. RY*( 4) C 8 0.51 1.97 0.031 13. BD ( 2) C 5 - C 6 /288. BD*( 2) C 1 - C 2 19.86 0.28 0.067 13. BD ( 2) C 5 - C 6 /294. BD*( 2) C 3 - C 4 19.39 0.29 0.067 13. BD ( 2) C 5 - C 6 /302. BD*( 1) C 8 - C 9 1.49 0.73 0.032 14. BD ( 1) C 5 - C 8 / 33. LP*( 1) C 8 1.92 0.52 0.036 14. BD ( 1) C 5 - C 8 /100. RY*( 1) C 4 1.12 1.99 0.042 14. BD ( 1) C 5 - C 8 /144. RY*( 1) C 6 1.64 1.98 0.051 14. BD ( 1) C 5 - C 8 /193. RY*( 1) C 9 1.18 1.67 0.040 14. BD ( 1) C 5 - C 8 /289. BD*( 1) C 1 - C 6 2.03 1.24 0.045 14. BD ( 1) C 5 - C 8 /293. BD*( 1) C 3 - C 4 1.85 1.25 0.043 14. BD ( 1) C 5 - C 8 /296. BD*( 1) C 4 - C 5 2.79 1.23 0.052 14. BD ( 1) C 5 - C 8 /298. BD*( 1) C 5 - C 6 2.46 1.23 0.049 14. BD ( 1) C 5 - C 8 /302. BD*( 1) C 8 - C 9 2.13 1.14 0.044 14. BD ( 1) C 5 - C 8 /304. BD*( 1) C 9 - H 10 1.47 1.10 0.036 14. BD ( 1) C 5 - C 8 /306. BD*( 1) C 9 - B 18 1.22 0.95 0.030 14. BD ( 1) C 5 - C 8 /307. BD*( 1) H 17 - B 18 0.56 1.03 0.022 15. BD ( 1) C 6 - H 7 / 34. RY*( 1) C 1 1.29 1.78 0.043 15. BD ( 1) C 6 - H 7 /122. RY*( 1) C 5 1.44 1.73 0.045 15. BD ( 1) C 6 - H 7 /125. RY*( 4) C 5 0.96 3.00 0.048 15. BD ( 1) C 6 - H 7 /287. BD*( 1) C 1 - C 2 3.68 1.09 0.057 15. BD ( 1) C 6 - H 7 /289. BD*( 1) C 1 - C 6 0.68 1.09 0.024 15. BD ( 1) C 6 - H 7 /296. BD*( 1) C 4 - C 5 4.61 1.08 0.063 15. BD ( 1) C 6 - H 7 /298. BD*( 1) C 5 - C 6 0.72 1.08 0.025 16. BD ( 1) C 8 - C 9 / 33. LP*( 1) C 8 18.80 0.52 0.114 16. BD ( 1) C 8 - C 9 /122. RY*( 1) C 5 0.53 1.89 0.029 16. BD ( 1) C 8 - C 9 /123. RY*( 2) C 5 2.18 1.90 0.058 16. BD ( 1) C 8 - C 9 /298. BD*( 1) C 5 - C 6 1.45 1.24 0.038 16. BD ( 1) C 8 - C 9 /299. BD*( 2) C 5 - C 6 1.22 0.71 0.029 16. BD ( 1) C 8 - C 9 /300. BD*( 1) C 5 - C 8 2.56 1.12 0.048 16. BD ( 1) C 8 - C 9 /303. BD*( 1) C 8 - H 12 0.95 1.10 0.029 16. BD ( 1) C 8 - C 9 /304. BD*( 1) C 9 - H 10 1.17 1.11 0.032 16. BD ( 1) C 8 - C 9 /305. BD*( 1) C 9 - H 11 1.09 1.10 0.031 16. BD ( 1) C 8 - C 9 /306. BD*( 1) C 9 - B 18 4.68 0.96 0.060 16. BD ( 1) C 8 - C 9 /307. BD*( 1) H 17 - B 18 1.98 1.04 0.041 16. BD ( 1) C 8 - C 9 /308. BD*( 1) B 18 - H 19 1.02 1.09 0.030 16. BD ( 1) C 8 - C 9 /309. BD*( 1) B 18 - H 20 0.68 1.09 0.024 17. BD ( 1) C 8 - H 12 / 33. LP*( 1) C 8 3.35 0.38 0.041 17. BD ( 1) C 8 - H 12 /122. RY*( 1) C 5 1.50 1.74 0.046 17. BD ( 1) C 8 - H 12 /193. RY*( 1) C 9 1.22 1.53 0.039 17. BD ( 1) C 8 - H 12 /296. BD*( 1) C 4 - C 5 4.41 1.09 0.062 17. BD ( 1) C 8 - H 12 /302. BD*( 1) C 8 - C 9 0.72 1.00 0.024 17. BD ( 1) C 8 - H 12 /304. BD*( 1) C 9 - H 10 0.89 0.96 0.026 17. BD ( 1) C 8 - H 12 /305. BD*( 1) C 9 - H 11 3.23 0.96 0.050 17. BD ( 1) C 8 - H 12 /306. BD*( 1) C 9 - B 18 1.41 0.81 0.030 17. BD ( 1) C 8 - H 12 /309. BD*( 1) B 18 - H 20 0.51 0.94 0.020 18. BD ( 1) C 9 - H 10 /171. RY*( 1) C 8 1.31 1.47 0.039 18. BD ( 1) C 9 - H 10 /300. BD*( 1) C 5 - C 8 3.95 0.95 0.055 18. BD ( 1) C 9 - H 10 /302. BD*( 1) C 8 - C 9 0.60 0.98 0.022 18. BD ( 1) C 9 - H 10 /303. BD*( 1) C 8 - H 12 0.79 0.93 0.024 18. BD ( 1) C 9 - H 10 /306. BD*( 1) C 9 - B 18 0.91 0.78 0.024 19. BD ( 1) C 9 - H 11 /172. RY*( 2) C 8 1.25 1.64 0.041 19. BD ( 1) C 9 - H 11 /173. RY*( 3) C 8 0.70 1.75 0.031 19. BD ( 1) C 9 - H 11 /302. BD*( 1) C 8 - C 9 0.59 0.98 0.021 19. BD ( 1) C 9 - H 11 /303. BD*( 1) C 8 - H 12 3.68 0.94 0.052 19. BD ( 1) C 9 - H 11 /306. BD*( 1) C 9 - B 18 0.92 0.79 0.024 20. BD ( 1) C 9 - B 18 / 33. LP*( 1) C 8 164.06 0.22 0.195 20. BD ( 1) C 9 - B 18 /172. RY*( 2) C 8 0.91 1.51 0.036 20. BD ( 1) C 9 - B 18 /173. RY*( 3) C 8 0.92 1.61 0.038 20. BD ( 1) C 9 - B 18 /300. BD*( 1) C 5 - C 8 2.95 0.82 0.048 20. BD ( 1) C 9 - B 18 /302. BD*( 1) C 8 - C 9 3.41 0.85 0.052 20. BD ( 1) C 9 - B 18 /303. BD*( 1) C 8 - H 12 0.92 0.80 0.026 20. BD ( 1) C 9 - B 18 /304. BD*( 1) C 9 - H 10 0.73 0.80 0.024 20. BD ( 1) C 9 - B 18 /305. BD*( 1) C 9 - H 11 0.61 0.80 0.022 20. BD ( 1) C 9 - B 18 /307. BD*( 1) H 17 - B 18 0.58 0.74 0.020 20. BD ( 1) C 9 - B 18 /308. BD*( 1) B 18 - H 19 0.69 0.79 0.023 21. BD ( 1) H 17 - B 18 / 33. LP*( 1) C 8 181.85 0.19 0.191 21. BD ( 1) H 17 - B 18 /303. BD*( 1) C 8 - H 12 0.56 0.78 0.020 21. BD ( 1) H 17 - B 18 /306. BD*( 1) C 9 - B 18 1.58 0.63 0.031 21. BD ( 1) H 17 - B 18 /308. BD*( 1) B 18 - H 19 0.53 0.76 0.020 22. BD ( 1) B 18 - H 19 /305. BD*( 1) C 9 - H 11 0.58 0.78 0.019 22. BD ( 1) B 18 - H 19 /306. BD*( 1) C 9 - B 18 0.77 0.64 0.020 22. BD ( 1) B 18 - H 19 /309. BD*( 1) B 18 - H 20 0.71 0.77 0.021 23. BD ( 1) B 18 - H 20 /304. BD*( 1) C 9 - H 10 0.55 0.79 0.019 23. BD ( 1) B 18 - H 20 /306. BD*( 1) C 9 - B 18 0.71 0.64 0.019 23. BD ( 1) B 18 - H 20 /308. BD*( 1) B 18 - H 19 0.74 0.77 0.022 24. CR ( 1) C 1 / 57. RY*( 2) C 2 1.51 11.38 0.117 24. CR ( 1) C 1 /145. RY*( 2) C 6 1.22 11.15 0.104 24. CR ( 1) C 1 /291. BD*( 1) C 2 - C 3 0.69 10.60 0.077 24. CR ( 1) C 1 /298. BD*( 1) C 5 - C 6 0.78 10.59 0.081 25. CR ( 1) C 2 / 35. RY*( 2) C 1 1.43 11.36 0.114 25. CR ( 1) C 2 / 79. RY*( 2) C 3 1.40 11.36 0.112 25. CR ( 1) C 2 /289. BD*( 1) C 1 - C 6 0.72 10.60 0.078 25. CR ( 1) C 2 /293. BD*( 1) C 3 - C 4 0.73 10.61 0.079 26. CR ( 1) C 3 / 57. RY*( 2) C 2 1.48 11.38 0.116 26. CR ( 1) C 3 /101. RY*( 2) C 4 1.31 11.35 0.109 26. CR ( 1) C 3 /287. BD*( 1) C 1 - C 2 0.69 10.60 0.077 26. CR ( 1) C 3 /296. BD*( 1) C 4 - C 5 0.78 10.59 0.081 27. CR ( 1) C 4 / 79. RY*( 2) C 3 1.63 11.36 0.121 27. CR ( 1) C 4 /123. RY*( 2) C 5 2.25 11.25 0.142 27. CR ( 1) C 4 /291. BD*( 1) C 2 - C 3 0.74 10.60 0.079 27. CR ( 1) C 4 /298. BD*( 1) C 5 - C 6 0.82 10.59 0.084 27. CR ( 1) C 4 /300. BD*( 1) C 5 - C 8 0.95 10.47 0.090 28. CR ( 1) C 5 /101. RY*( 2) C 4 1.17 11.36 0.103 28. CR ( 1) C 5 /145. RY*( 2) C 6 1.37 11.16 0.111 28. CR ( 1) C 5 /172. RY*( 2) C 8 0.91 11.17 0.090 28. CR ( 1) C 5 /289. BD*( 1) C 1 - C 6 0.66 10.61 0.075 28. CR ( 1) C 5 /293. BD*( 1) C 3 - C 4 0.64 10.62 0.074 29. CR ( 1) C 6 / 35. RY*( 2) C 1 1.58 11.36 0.120 29. CR ( 1) C 6 /122. RY*( 1) C 5 1.73 11.25 0.125 29. CR ( 1) C 6 /287. BD*( 1) C 1 - C 2 0.72 10.60 0.078 29. CR ( 1) C 6 /296. BD*( 1) C 4 - C 5 0.86 10.59 0.086 29. CR ( 1) C 6 /300. BD*( 1) C 5 - C 8 0.90 10.48 0.087 30. CR ( 1) C 8 / 33. LP*( 1) C 8 4.41 9.93 0.244 30. CR ( 1) C 8 /122. RY*( 1) C 5 0.80 11.30 0.085 30. CR ( 1) C 8 /195. RY*( 3) C 9 1.02 11.22 0.096 30. CR ( 1) C 8 /296. BD*( 1) C 4 - C 5 0.76 10.65 0.081 30. CR ( 1) C 8 /298. BD*( 1) C 5 - C 6 0.51 10.65 0.066 30. CR ( 1) C 8 /302. BD*( 1) C 8 - C 9 0.64 10.56 0.074 30. CR ( 1) C 8 /306. BD*( 1) C 9 - B 18 0.91 10.36 0.087 30. CR ( 1) C 8 /307. BD*( 1) H 17 - B 18 0.74 10.45 0.079 31. CR ( 1) C 9 / 33. LP*( 1) C 8 1.10 9.87 0.122 31. CR ( 1) C 9 /171. RY*( 1) C 8 0.74 10.99 0.081 31. CR ( 1) C 9 /172. RY*( 2) C 8 0.75 11.15 0.081 31. CR ( 1) C 9 /255. RY*( 1) B 18 0.57 11.01 0.071 31. CR ( 1) C 9 /300. BD*( 1) C 5 - C 8 0.92 10.46 0.088 32. CR ( 1) B 18 / 33. LP*( 1) C 8 3.22 6.44 0.168 32. CR ( 1) B 18 /250. RY*( 1) H 17 0.53 7.38 0.056 33. LP*( 1) C 8 /124. RY*( 3) C 5 0.94 1.00 0.042 33. LP*( 1) C 8 /173. RY*( 3) C 8 1.11 1.39 0.054 33. LP*( 1) C 8 /194. RY*( 2) C 9 1.46 1.06 0.054 33. LP*( 1) C 8 /298. BD*( 1) C 5 - C 6 0.58 0.71 0.028 33. LP*( 1) C 8 /299. BD*( 2) C 5 - C 6 19.28 0.18 0.068 33. LP*( 1) C 8 /302. BD*( 1) C 8 - C 9 8.28 0.63 0.098 33. LP*( 1) C 8 /304. BD*( 1) C 9 - H 10 1.41 0.58 0.039 33. LP*( 1) C 8 /305. BD*( 1) C 9 - H 11 1.20 0.58 0.036 33. LP*( 1) C 8 /307. BD*( 1) H 17 - B 18 2.83 0.52 0.053 33. LP*( 1) C 8 /308. BD*( 1) B 18 - H 19 1.54 0.57 0.041 33. LP*( 1) C 8 /309. BD*( 1) B 18 - H 20 1.10 0.57 0.034 288. BD*( 2) C 1 - C 2 / 36. RY*( 3) C 1 2.36 0.43 0.070 288. BD*( 2) C 1 - C 2 / 53. RY*( 20) C 1 0.73 0.41 0.038 288. BD*( 2) C 1 - C 2 / 58. RY*( 3) C 2 2.44 0.43 0.071 288. BD*( 2) C 1 - C 2 / 74. RY*( 19) C 2 0.57 0.38 0.033 294. BD*( 2) C 3 - C 4 / 80. RY*( 3) C 3 2.08 0.45 0.069 294. BD*( 2) C 3 - C 4 /102. RY*( 3) C 4 1.32 0.55 0.061 299. BD*( 2) C 5 - C 6 /124. RY*( 3) C 5 0.54 0.82 0.044 299. BD*( 2) C 5 - C 6 /147. RY*( 4) C 6 2.26 0.60 0.077 299. BD*( 2) C 5 - C 6 /302. BD*( 1) C 8 - C 9 0.58 0.44 0.033 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H11B) 1. BD ( 1) C 1 - C 2 1.97882 -0.70968 289(g),291(g),301(v),295(v) 145(v),79(v),78(v),290(g) 144(v),292(g) 2. BD ( 2) C 1 - C 2 1.65728 -0.26212 299(v),294(v),80(v),147(v) 3. BD ( 1) C 1 - C 6 1.97775 -0.71065 300(v),298(g),287(g),292(v) 123(v),57(v),56(v),301(g) 290(g) 4. BD ( 1) C 1 - H 16 1.97915 -0.52632 298(v),291(v),144(v),56(v) 148(v),289(g),287(g) 5. BD ( 1) C 2 - C 3 1.97904 -0.70798 293(g),287(g),290(v),297(v) 101(v),35(v),34(v),100(v) 295(g),292(g) 6. BD ( 1) C 2 - H 15 1.97954 -0.52654 293(v),289(v),78(v),34(v) 287(g),291(g) 7. BD ( 1) C 3 - C 4 1.97803 -0.71005 300(v),296(g),291(g),292(v) 122(v),57(v),56(v),297(g) 295(g) 8. BD ( 2) C 3 - C 4 1.66463 -0.26191 299(v),288(v),58(v) 9. BD ( 1) C 3 - H 14 1.97928 -0.52467 296(v),287(v),100(v),56(v) 104(v),293(g),291(g),297(v) 10. BD ( 1) C 4 - C 5 1.97113 -0.70352 298(g),293(g),300(g),301(v) 295(v),171(v),78(v),79(v) 303(v),297(g),144(v) 11. BD ( 1) C 4 - H 13 1.97770 -0.52543 298(v),291(v),78(v),122(v) 123(v),296(g),293(g),126(v) 295(v),125(v) 12. BD ( 1) C 5 - C 6 1.97096 -0.70427 296(g),289(g),300(g),297(v) 290(v),171(v),302(v),33(v) 34(v),35(v),301(g),100(v) 13. BD ( 2) C 5 - C 6 1.64505 -0.26275 33(v),288(v),294(v),302(v) 102(v),36(v),174(v) 14. BD ( 1) C 5 - C 8 1.97622 -0.67930 33(g),296(g),298(g),302(g) 289(v),293(v),144(v),304(v) 306(v),193(v),100(v),307(r) 15. BD ( 1) C 6 - H 7 1.97869 -0.52833 296(v),287(v),122(v),34(v) 125(v),298(g),289(g) 16. BD ( 1) C 8 - C 9 1.97120 -0.68629 33(g),306(g),300(g),123(v) 307(v),299(v),298(v),304(g) 305(g),308(v),303(g),309(v) 122(v) 17. BD ( 1) C 8 - H 12 1.97474 -0.54004 33(g),296(v),305(v),122(v) 306(v),193(v),304(v),302(g) 309(r) 18. BD ( 1) C 9 - H 10 1.97217 -0.51454 300(v),171(v),306(g),303(v) 33(v),302(g) 19. BD ( 1) C 9 - H 11 1.97621 -0.51877 303(v),172(v),306(g),173(v) 302(g) 20. BD ( 1) C 9 - B 18 1.65215 -0.38328 33(v),302(g),300(v),173(v) 303(v),172(v),304(g),308(g) 305(g),307(g) 21. BD ( 1) H 17 - B 18 1.62774 -0.35725 33(r),306(g),303(r),308(g) 22. BD ( 1) B 18 - H 19 1.93244 -0.36667 306(g),309(g),33(r),305(v) 23. BD ( 1) B 18 - H 20 1.93895 -0.36854 308(g),306(g),304(v) 24. CR ( 1) C 1 1.99915 -10.04123 57(v),145(v),298(v),291(v) 25. CR ( 1) C 2 1.99915 -10.04173 35(v),79(v),293(v),289(v) 26. CR ( 1) C 3 1.99916 -10.04119 57(v),101(v),296(v),287(v) 27. CR ( 1) C 4 1.99905 -10.03900 123(v),79(v),300(v),298(v) 291(v) 28. CR ( 1) C 5 1.99895 -10.05108 145(v),101(v),172(v),289(v) 293(v),302(v) 29. CR ( 1) C 6 1.99906 -10.04160 122(v),35(v),300(v),296(v) 287(v) 30. CR ( 1) C 8 1.99907 -10.09499 33(g),195(v),306(v),122(v) 296(v),307(r),302(g),298(v) 31. CR ( 1) C 9 1.99911 -10.03046 33(v),300(v),172(v),171(v) 255(v) 32. CR ( 1) B 18 1.99914 -6.60389 33(r),250(v) 33. LP*( 1) C 8 0.83161 -0.16295 299(v),302(g),307(r),308(r) 194(v),304(v),305(v),173(g) 309(r),124(v),298(v) 34. RY*( 1) C 1 0.00647 1.24712 35. RY*( 2) C 1 0.00219 1.31732 36. RY*( 3) C 1 0.00090 0.44484 37. RY*( 4) C 1 0.00075 1.76188 38. RY*( 5) C 1 0.00054 1.77501 39. RY*( 6) C 1 0.00037 2.96795 40. RY*( 7) C 1 0.00019 2.25683 41. RY*( 8) C 1 0.00012 1.89795 42. RY*( 9) C 1 0.00008 1.60382 43. RY*( 10) C 1 0.00005 2.29539 44. RY*( 11) C 1 0.00004 2.64160 45. RY*( 12) C 1 0.00001 2.87200 46. RY*( 13) C 1 0.00000 1.59434 47. RY*( 14) C 1 0.00001 2.97903 48. RY*( 15) C 1 0.00001 1.28171 49. RY*( 16) C 1 0.00000 18.89008 50. RY*( 17) C 1 0.00000 1.86516 51. RY*( 18) C 1 0.00000 2.53660 52. RY*( 19) C 1 0.00001 2.89986 53. RY*( 20) C 1 0.00000 0.43197 54. RY*( 21) C 1 0.00000 2.78232 55. RY*( 22) C 1 0.00000 3.45447 56. RY*( 1) C 2 0.00632 1.26769 57. RY*( 2) C 2 0.00216 1.33509 58. RY*( 3) C 2 0.00096 0.44844 59. RY*( 4) C 2 0.00072 1.82312 60. RY*( 5) C 2 0.00069 1.38435 61. RY*( 6) C 2 0.00036 3.01487 62. RY*( 7) C 2 0.00018 2.00327 63. RY*( 8) C 2 0.00013 1.44411 64. RY*( 9) C 2 0.00005 2.76748 65. RY*( 10) C 2 0.00006 2.54963 66. RY*( 11) C 2 0.00002 2.81517 67. RY*( 12) C 2 0.00002 2.74797 68. RY*( 13) C 2 0.00001 2.81924 69. RY*( 14) C 2 0.00000 2.17641 70. RY*( 15) C 2 0.00000 1.31333 71. RY*( 16) C 2 0.00000 2.91037 72. RY*( 17) C 2 0.00000 19.01275 73. RY*( 18) C 2 0.00000 1.43987 74. RY*( 19) C 2 0.00000 0.39858 75. RY*( 20) C 2 0.00000 2.77974 76. RY*( 21) C 2 0.00000 1.88563 77. RY*( 22) C 2 0.00000 3.48827 78. RY*( 1) C 3 0.00654 1.23989 79. RY*( 2) C 3 0.00216 1.31814 80. RY*( 3) C 3 0.00088 0.47077 81. RY*( 4) C 3 0.00074 1.80855 82. RY*( 5) C 3 0.00055 1.78225 83. RY*( 6) C 3 0.00037 2.89959 84. RY*( 7) C 3 0.00018 2.30846 85. RY*( 8) C 3 0.00012 2.00380 86. RY*( 9) C 3 0.00007 1.17611 87. RY*( 10) C 3 0.00004 3.04782 88. RY*( 11) C 3 0.00001 4.45947 89. RY*( 12) C 3 0.00002 2.91517 90. RY*( 13) C 3 0.00001 1.61288 91. RY*( 14) C 3 0.00002 2.46936 92. RY*( 15) C 3 0.00002 4.26770 93. RY*( 16) C 3 0.00000 15.17004 94. RY*( 17) C 3 0.00000 1.37158 95. RY*( 18) C 3 0.00000 2.91159 96. RY*( 19) C 3 0.00000 1.90415 97. RY*( 20) C 3 0.00000 0.54348 98. RY*( 21) C 3 0.00001 2.79586 99. RY*( 22) C 3 0.00000 3.38949 100. RY*( 1) C 4 0.00566 1.30629 101. RY*( 2) C 4 0.00235 1.31235 102. RY*( 3) C 4 0.00093 0.57309 103. RY*( 4) C 4 0.00082 1.66545 104. RY*( 5) C 4 0.00057 1.89876 105. RY*( 6) C 4 0.00040 2.69860 106. RY*( 7) C 4 0.00024 1.04639 107. RY*( 8) C 4 0.00022 1.38886 108. RY*( 9) C 4 0.00014 1.82874 109. RY*( 10) C 4 0.00014 1.16277 110. RY*( 11) C 4 0.00007 2.91863 111. RY*( 12) C 4 0.00007 1.89916 112. RY*( 13) C 4 0.00003 3.04253 113. RY*( 14) C 4 0.00003 1.98745 114. RY*( 15) C 4 0.00002 3.26005 115. RY*( 16) C 4 0.00001 1.88575 116. RY*( 17) C 4 0.00000 2.42023 117. RY*( 18) C 4 0.00000 2.79463 118. RY*( 19) C 4 0.00000 2.20954 119. RY*( 20) C 4 0.00000 19.28116 120. RY*( 21) C 4 0.00000 2.83583 121. RY*( 22) C 4 0.00000 3.50813 122. RY*( 1) C 5 0.00805 1.20421 123. RY*( 2) C 5 0.00629 1.21531 124. RY*( 3) C 5 0.00220 0.83606 125. RY*( 4) C 5 0.00137 2.47570 126. RY*( 5) C 5 0.00086 2.42236 127. RY*( 6) C 5 0.00050 1.47670 128. RY*( 7) C 5 0.00048 2.69122 129. RY*( 8) C 5 0.00044 1.48114 130. RY*( 9) C 5 0.00034 1.43293 131. RY*( 10) C 5 0.00012 3.88142 132. RY*( 11) C 5 0.00011 2.20369 133. RY*( 12) C 5 0.00007 2.91761 134. RY*( 13) C 5 0.00006 2.77457 135. RY*( 14) C 5 0.00004 2.96227 136. RY*( 15) C 5 0.00003 3.16041 137. RY*( 16) C 5 0.00003 2.40661 138. RY*( 17) C 5 0.00001 1.21844 139. RY*( 18) C 5 0.00002 1.63253 140. RY*( 19) C 5 0.00000 2.79993 141. RY*( 20) C 5 0.00000 1.53481 142. RY*( 21) C 5 0.00000 18.55137 143. RY*( 22) C 5 0.00000 3.20579 144. RY*( 1) C 6 0.00614 1.30507 145. RY*( 2) C 6 0.00218 1.11100 146. RY*( 3) C 6 0.00112 1.78387 147. RY*( 4) C 6 0.00091 0.61770 148. RY*( 5) C 6 0.00060 1.49845 149. RY*( 6) C 6 0.00042 2.47834 150. RY*( 7) C 6 0.00035 1.79292 151. RY*( 8) C 6 0.00020 2.24493 152. RY*( 9) C 6 0.00009 1.25900 153. RY*( 10) C 6 0.00007 0.81885 154. RY*( 11) C 6 0.00006 2.39935 155. RY*( 12) C 6 0.00004 3.26425 156. RY*( 13) C 6 0.00004 2.42613 157. RY*( 14) C 6 0.00001 2.98912 158. RY*( 15) C 6 0.00000 2.78741 159. RY*( 16) C 6 0.00000 1.58048 160. RY*( 17) C 6 0.00001 1.36828 161. RY*( 18) C 6 0.00000 3.09231 162. RY*( 19) C 6 0.00001 2.14982 163. RY*( 20) C 6 0.00001 2.92802 164. RY*( 21) C 6 0.00000 19.07043 165. RY*( 22) C 6 0.00000 3.55094 166. RY*( 1) H 7 0.00078 1.25208 167. RY*( 2) H 7 0.00020 1.93415 168. RY*( 3) H 7 0.00015 2.15652 169. RY*( 4) H 7 0.00005 2.53858 170. RY*( 5) H 7 0.00005 2.60371 171. RY*( 1) C 8 0.00711 0.95692 172. RY*( 2) C 8 0.00213 1.12303 173. RY*( 3) C 8 0.00173 1.22674 174. RY*( 4) C 8 0.00075 1.71015 175. RY*( 5) C 8 0.00047 1.81791 176. RY*( 6) C 8 0.00036 1.39777 177. RY*( 7) C 8 0.00031 1.19302 178. RY*( 8) C 8 0.00025 1.87953 179. RY*( 9) C 8 0.00018 1.37137 180. RY*( 10) C 8 0.00012 1.35156 181. RY*( 11) C 8 0.00007 1.97810 182. RY*( 12) C 8 0.00006 1.89036 183. RY*( 13) C 8 0.00004 2.29418 184. RY*( 14) C 8 0.00004 1.87294 185. RY*( 15) C 8 0.00001 3.21612 186. RY*( 16) C 8 0.00000 2.34420 187. RY*( 17) C 8 0.00000 2.39776 188. RY*( 18) C 8 0.00000 2.88327 189. RY*( 19) C 8 0.00000 21.69590 190. RY*( 20) C 8 0.00000 2.94648 191. RY*( 21) C 8 0.00000 2.52410 192. RY*( 22) C 8 0.00001 3.21920 193. RY*( 1) C 9 0.00343 0.98673 194. RY*( 2) C 9 0.00199 0.89954 195. RY*( 3) C 9 0.00079 1.12225 196. RY*( 4) C 9 0.00027 1.39024 197. RY*( 5) C 9 0.00022 1.08994 198. RY*( 6) C 9 0.00018 1.98440 199. RY*( 7) C 9 0.00010 1.69771 200. RY*( 8) C 9 0.00007 1.09620 201. RY*( 9) C 9 0.00004 1.04232 202. RY*( 10) C 9 0.00003 1.90860 203. RY*( 11) C 9 0.00003 1.64407 204. RY*( 12) C 9 0.00002 1.71248 205. RY*( 13) C 9 0.00003 1.73323 206. RY*( 14) C 9 0.00000 3.27815 207. RY*( 15) C 9 0.00000 1.13112 208. RY*( 16) C 9 0.00000 2.53618 209. RY*( 17) C 9 0.00000 1.75556 210. RY*( 18) C 9 0.00000 3.09000 211. RY*( 19) C 9 0.00000 2.54980 212. RY*( 20) C 9 0.00000 3.03016 213. RY*( 21) C 9 0.00000 22.55731 214. RY*( 22) C 9 0.00000 3.20238 215. RY*( 1) H 10 0.00065 1.08690 216. RY*( 2) H 10 0.00020 1.72400 217. RY*( 3) H 10 0.00013 2.16304 218. RY*( 4) H 10 0.00005 2.32362 219. RY*( 5) H 10 0.00003 2.73831 220. RY*( 1) H 11 0.00073 0.89725 221. RY*( 2) H 11 0.00022 1.85974 222. RY*( 3) H 11 0.00012 2.43014 223. RY*( 4) H 11 0.00010 2.17804 224. RY*( 5) H 11 0.00004 2.67815 225. RY*( 1) H 12 0.00068 1.32438 226. RY*( 2) H 12 0.00020 1.82935 227. RY*( 3) H 12 0.00012 2.31309 228. RY*( 4) H 12 0.00008 2.54089 229. RY*( 5) H 12 0.00005 2.50259 230. RY*( 1) H 13 0.00072 1.39678 231. RY*( 2) H 13 0.00021 1.95628 232. RY*( 3) H 13 0.00014 2.11252 233. RY*( 4) H 13 0.00006 2.56373 234. RY*( 5) H 13 0.00004 2.57413 235. RY*( 1) H 14 0.00056 1.16742 236. RY*( 2) H 14 0.00020 1.91203 237. RY*( 3) H 14 0.00016 2.13873 238. RY*( 4) H 14 0.00005 2.55511 239. RY*( 5) H 14 0.00004 2.65732 240. RY*( 1) H 15 0.00045 1.16701 241. RY*( 2) H 15 0.00020 1.90878 242. RY*( 3) H 15 0.00016 2.13078 243. RY*( 4) H 15 0.00005 2.54283 244. RY*( 5) H 15 0.00003 2.62933 245. RY*( 1) H 16 0.00056 1.12972 246. RY*( 2) H 16 0.00020 1.91018 247. RY*( 3) H 16 0.00016 2.13778 248. RY*( 4) H 16 0.00005 2.59053 249. RY*( 5) H 16 0.00005 2.60855 250. RY*( 1) H 17 0.00126 0.77637 251. RY*( 2) H 17 0.00023 1.91025 252. RY*( 3) H 17 0.00013 1.86212 253. RY*( 4) H 17 0.00006 2.22510 254. RY*( 5) H 17 0.00001 2.81559 255. RY*( 1) B 18 0.00184 0.98139 256. RY*( 2) B 18 0.00110 0.76157 257. RY*( 3) B 18 0.00040 0.90760 258. RY*( 4) B 18 0.00025 0.90920 259. RY*( 5) B 18 0.00020 1.66900 260. RY*( 6) B 18 0.00011 1.19706 261. RY*( 7) B 18 0.00011 0.90133 262. RY*( 8) B 18 0.00007 1.49132 263. RY*( 9) B 18 0.00004 0.77730 264. RY*( 10) B 18 0.00004 1.72464 265. RY*( 11) B 18 0.00002 0.80018 266. RY*( 12) B 18 0.00001 1.51054 267. RY*( 13) B 18 0.00000 2.29117 268. RY*( 14) B 18 0.00000 1.46500 269. RY*( 15) B 18 0.00000 12.44858 270. RY*( 16) B 18 0.00000 1.18197 271. RY*( 17) B 18 0.00000 1.39515 272. RY*( 18) B 18 0.00000 1.30153 273. RY*( 19) B 18 0.00000 2.10234 274. RY*( 20) B 18 0.00001 1.30606 275. RY*( 21) B 18 0.00000 2.22595 276. RY*( 22) B 18 0.00001 1.21609 277. RY*( 1) H 19 0.00061 0.61346 278. RY*( 2) H 19 0.00009 2.33928 279. RY*( 3) H 19 0.00005 1.98298 280. RY*( 4) H 19 0.00002 2.06686 281. RY*( 5) H 19 0.00002 2.47487 282. RY*( 1) H 20 0.00065 0.63388 283. RY*( 2) H 20 0.00009 2.11622 284. RY*( 3) H 20 0.00005 2.28056 285. RY*( 4) H 20 0.00003 2.24711 286. RY*( 5) H 20 0.00001 2.25886 287. BD*( 1) C 1 - C 2 0.01616 0.56298 288. BD*( 2) C 1 - C 2 0.32537 0.01981 299(v),294(v),58(g),36(g) 53(g),74(g) 289. BD*( 1) C 1 - C 6 0.01470 0.56200 290. BD*( 1) C 1 - H 16 0.01380 0.42422 291. BD*( 1) C 2 - C 3 0.01626 0.56029 292. BD*( 1) C 2 - H 15 0.01388 0.42639 293. BD*( 1) C 3 - C 4 0.01471 0.56751 294. BD*( 2) C 3 - C 4 0.30747 0.02239 288(v),299(v),80(g),102(g) 295. BD*( 1) C 3 - H 14 0.01392 0.42499 296. BD*( 1) C 4 - C 5 0.02596 0.55222 297. BD*( 1) C 4 - H 13 0.01404 0.43052 298. BD*( 1) C 5 - C 6 0.02263 0.55129 299. BD*( 2) C 5 - C 6 0.36585 0.01973 288(v),294(v),33(v),147(g) 302(v),124(g) 300. BD*( 1) C 5 - C 8 0.03104 0.43420 301. BD*( 1) C 6 - H 7 0.01432 0.41757 302. BD*( 1) C 8 - C 9 0.02392 0.46373 303. BD*( 1) C 8 - H 12 0.01953 0.41836 304. BD*( 1) C 9 - H 10 0.01252 0.41976 305. BD*( 1) C 9 - H 11 0.01407 0.41820 306. BD*( 1) C 9 - B 18 0.01443 0.26890 307. BD*( 1) H 17 - B 18 0.01132 0.35542 308. BD*( 1) B 18 - H 19 0.00798 0.40395 309. BD*( 1) B 18 - H 20 0.00646 0.40230 ------------------------------- Total Lewis 61.73072 ( 96.4542%) Valence non-Lewis 2.15196 ( 3.3624%) Rydberg non-Lewis 0.11732 ( 0.1833%) ------------------------------- Total unit 1 64.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\C8H11B1\ESSELMAN\02-Sep-2 026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C8H11B Ma rkovnikov BH3 styrene TS\\0,1\C\C,1,1.390256903\C,2,1.392615164,1,119. 6852293\C,3,1.388059426,2,120.3494619,1,-0.36706308,0\C,4,1.398177102, 3,120.4222123,2,0.4061822,0\C,1,1.38976542,2,119.9597781,3,-0.15912341 ,0\H,6,1.084570453,1,119.7337132,2,-179.5176799,0\C,5,1.481261471,6,11 8.6839419,1,178.1767367,0\C,8,1.406303383,5,125.1743554,6,-158.7212648 ,0\H,9,1.080184243,8,118.3705591,5,150.087367,0\H,9,1.08061314,8,119.0 605313,5,1.23938767,0\H,8,1.083427223,5,114.3381527,6,0.2740132,0\H,4, 1.082433891,5,120.052144,6,-178.9811162,0\H,3,1.083421908,4,119.652827 ,5,-179.6283258,0\H,2,1.083372365,1,120.1830079,6,179.725649,0\H,1,1.0 83360844,2,120.2088088,3,-179.9157347,0\H,8,1.760208015,2,98.13603298, 3,-87.24555079,0\B,9,1.72991613,2,88.32842404,3,-87.69222498,0\H,18,1. 194648333,1,139.732167,2,-175.1875861,0\H,18,1.194546681,19,124.345506 4,1,-150.0437396,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-336.3721711 \RMSD=3.074e-09\Dipole=-0.8743053,-0.7381531,-0.0327818\Quadrupole=-0. 7915322,-4.288795,5.0803272,-4.5927576,0.4390565,0.8183652\PG=C01 [X(C 8H11B1)]\\@ The archive entry for this job was punched. DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 8 minutes 39.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 33.3 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 2 04:58:54 2026.