Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395870/Gau-44166.inp" -scrdir="/scratch/webmo-1704971/395870/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 44168. 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 anti-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 9 B16 2 A15 3 D14 0 B 8 B17 2 A16 3 D15 0 H 18 B18 1 A17 2 D16 0 H 18 B19 19 A18 1 D17 0 Variables: B1 1.38941 B2 1.39284 B3 1.38801 B4 1.39872 B5 1.39098 B6 1.0846 B7 1.48564 B8 1.39876 B9 1.08084 B10 1.08209 B11 1.08203 B12 1.08369 B13 1.08373 B14 1.08329 B15 1.08366 B16 1.73429 B17 1.79122 B18 1.18851 B19 1.19058 A1 119.34304 A2 120.42669 A3 120.79851 A4 120.14373 A5 119.60024 A6 118.52879 A7 124.13909 A8 120.14485 A9 120.56585 A10 114.35857 A11 120.11776 A12 119.5838 A13 120.37758 A14 120.17449 A15 113.14418 A16 118.46257 A17 70.59309 A18 123.85817 D1 -0.12585 D2 -0.29664 D3 0.23538 D4 -179.98983 D5 178.34496 D6 -153.37092 D7 152.86488 D8 -4.23384 D9 0.42255 D10 -178.06151 D11 -179.85161 D12 179.89349 D13 -179.68077 D14 -59.57241 D15 -55.73749 D16 -42.34299 D17 108.51676 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 1.389412 3 6 0 1.214137 0.000000 2.071953 4 6 0 2.413391 -0.002629 1.373124 5 6 0 2.427263 -0.011542 -0.025500 6 6 0 1.202869 -0.004942 -0.698512 7 1 0 1.192582 -0.004732 -1.783060 8 6 0 3.677337 -0.054290 -0.827127 9 6 0 4.887055 -0.584920 -0.367177 10 1 0 5.604032 -0.988648 -1.068002 11 1 0 4.981002 -0.938593 0.651155 12 1 0 3.520693 -0.069984 -1.897640 13 1 0 3.345044 0.024316 1.926001 14 1 0 1.226360 0.009382 3.155576 15 1 0 -0.934548 0.005577 1.937226 16 1 0 -0.936805 0.005220 -0.544684 17 1 0 5.903911 0.776257 -0.019387 18 5 0 4.875390 1.242589 -0.525057 19 1 0 4.391634 1.898490 0.340006 20 1 0 5.186554 1.674620 -1.589956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389412 0.000000 3 C 2.401483 1.392836 0.000000 4 C 2.776677 2.413448 1.388013 0.000000 5 C 2.427424 2.809575 2.423039 1.398721 0.000000 6 C 1.390985 2.409636 2.770493 2.399384 1.397186 7 H 2.145129 3.389226 3.855077 3.384062 2.147906 8 C 3.769601 4.294042 3.804598 2.537978 1.485637 9 C 4.935611 5.225997 4.447675 3.080052 2.548742 10 H 5.789924 6.198506 5.487068 4.136607 3.483304 11 H 5.110317 5.122144 4.133871 2.826639 2.799798 12 H 4.000152 4.817145 4.591598 3.453774 2.168851 13 H 3.859973 3.387896 2.136038 1.083687 2.156842 14 H 3.385514 2.150205 1.083732 2.141571 3.400272 15 H 2.150873 1.083287 2.152912 3.395140 3.892860 16 H 1.083657 2.149036 3.387237 3.860294 3.403937 17 H 5.954756 6.119106 5.193290 3.837901 3.564793 18 B 5.058571 5.383182 4.657603 3.348895 2.795663 19 H 4.796490 4.898159 4.086611 2.931728 2.764158 20 H 5.677381 6.211387 5.656326 4.391291 3.592263 6 7 8 9 10 6 C 0.000000 7 H 1.084597 0.000000 8 C 2.478299 2.662756 0.000000 9 C 3.744247 3.998809 1.398764 0.000000 10 H 4.524868 4.576056 2.154808 1.080836 0.000000 11 H 4.119173 4.598872 2.160289 1.082086 1.829255 12 H 2.610449 2.331842 1.082027 2.115283 2.423333 13 H 3.387896 4.288481 2.774223 2.829776 3.884993 14 H 3.854186 4.938772 4.676887 5.115044 6.164308 15 H 3.393491 4.285478 5.377240 6.288881 7.264496 16 H 2.145221 2.463324 4.623162 5.856375 6.636579 17 H 4.813655 5.090885 2.509957 1.734289 2.074707 18 B 3.882503 4.086742 1.791221 1.834353 2.409175 19 H 3.856137 4.285277 2.384485 2.629234 3.433360 20 H 4.414221 4.336972 2.418424 2.586582 2.745854 11 12 13 14 15 11 H 0.000000 12 H 3.063224 0.000000 13 H 2.286653 3.828835 0.000000 14 H 4.611737 5.550249 2.449674 0.000000 15 H 6.126921 5.878867 4.279648 2.480708 0.000000 16 H 6.110749 4.658910 4.943570 4.286167 2.481911 17 H 2.059636 3.150189 3.301174 5.705084 7.154496 18 B 2.480359 2.332817 3.135894 5.327597 6.430274 19 H 2.914310 3.104914 2.668943 4.638440 5.873878 20 H 3.448725 2.431749 4.298443 6.401268 7.259105 16 17 18 19 20 16 H 0.000000 17 H 6.904045 0.000000 18 B 5.942482 1.237345 0.000000 19 H 5.723584 1.917173 1.188512 0.000000 20 H 6.432342 1.946366 1.190581 2.099231 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 2.170498 -1.026773 0.041131 2 6 0 2.630280 0.284085 0.067900 3 6 0 1.712239 1.330493 0.020748 4 6 0 0.351239 1.068700 -0.054904 5 6 0 -0.124186 -0.246236 -0.091440 6 6 0 0.806320 -1.287064 -0.037004 7 1 0 0.457104 -2.313705 -0.057179 8 6 0 -1.564948 -0.588100 -0.211659 9 6 0 -2.524232 0.247747 -0.792756 10 1 0 -3.410155 -0.175103 -1.245023 11 1 0 -2.256928 1.240253 -1.130973 12 1 0 -1.770782 -1.649986 -0.240175 13 1 0 -0.345001 1.899092 -0.063618 14 1 0 2.058815 2.356886 0.050387 15 1 0 3.691755 0.491139 0.130439 16 1 0 2.872591 -1.851198 0.082377 17 1 0 -3.439655 0.910599 0.522685 18 5 0 -2.662793 0.091790 1.029695 19 1 0 -1.955677 0.746466 1.725358 20 1 0 -3.331356 -0.810501 1.425141 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9761610 1.0757004 0.9351615 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 399.2241137209 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= 2.26D-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) = -336.369556618 A.U. after 13 cycles NFock= 13 Conv=0.83D-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 -- -10.23165 -10.20197 -10.19334 -10.17883 -10.17835 Alpha occ. eigenvalues -- -10.17776 -10.17765 -10.17601 -6.70450 -0.87340 Alpha occ. eigenvalues -- -0.83161 -0.75618 -0.75218 -0.64721 -0.61499 Alpha occ. eigenvalues -- -0.58534 -0.53489 -0.52040 -0.49808 -0.47028 Alpha occ. eigenvalues -- -0.45671 -0.43730 -0.42814 -0.39848 -0.38382 Alpha occ. eigenvalues -- -0.35878 -0.35179 -0.34123 -0.32375 -0.31622 Alpha occ. eigenvalues -- -0.26194 -0.24141 Alpha virt. eigenvalues -- -0.04308 -0.01839 -0.00542 0.00335 0.01018 Alpha virt. eigenvalues -- 0.01609 0.02933 0.03261 0.03830 0.04793 Alpha virt. eigenvalues -- 0.05810 0.05886 0.06242 0.06435 0.07557 Alpha virt. eigenvalues -- 0.08755 0.09424 0.09766 0.09981 0.10887 Alpha virt. eigenvalues -- 0.11373 0.12336 0.13188 0.13533 0.14105 Alpha virt. eigenvalues -- 0.14656 0.15014 0.15443 0.15993 0.16766 Alpha virt. eigenvalues -- 0.17257 0.17882 0.18414 0.18756 0.19965 Alpha virt. eigenvalues -- 0.20158 0.20463 0.21013 0.21369 0.21665 Alpha virt. eigenvalues -- 0.22258 0.23106 0.23657 0.23984 0.24482 Alpha virt. eigenvalues -- 0.25229 0.25728 0.26034 0.27042 0.27298 Alpha virt. eigenvalues -- 0.28298 0.29259 0.31248 0.31959 0.32077 Alpha virt. eigenvalues -- 0.33428 0.34340 0.35579 0.36907 0.38728 Alpha virt. eigenvalues -- 0.39673 0.40816 0.43085 0.46897 0.48570 Alpha virt. eigenvalues -- 0.49507 0.50404 0.51336 0.51761 0.52055 Alpha virt. eigenvalues -- 0.52528 0.53204 0.53560 0.54609 0.55515 Alpha virt. eigenvalues -- 0.55668 0.56941 0.58569 0.60269 0.60654 Alpha virt. eigenvalues -- 0.61170 0.62657 0.63253 0.63956 0.64128 Alpha virt. eigenvalues -- 0.65030 0.65711 0.66109 0.66949 0.67618 Alpha virt. eigenvalues -- 0.68904 0.69720 0.70851 0.71658 0.72432 Alpha virt. eigenvalues -- 0.73971 0.74152 0.76708 0.76921 0.77829 Alpha virt. eigenvalues -- 0.78172 0.79925 0.80488 0.80926 0.81910 Alpha virt. eigenvalues -- 0.82105 0.83170 0.83967 0.84703 0.86861 Alpha virt. eigenvalues -- 0.89099 0.90910 0.92700 0.94430 0.96911 Alpha virt. eigenvalues -- 0.99156 0.99748 1.05199 1.05762 1.07450 Alpha virt. eigenvalues -- 1.09940 1.11664 1.13930 1.15702 1.17056 Alpha virt. eigenvalues -- 1.19835 1.21988 1.22135 1.24370 1.26206 Alpha virt. eigenvalues -- 1.28327 1.29864 1.32288 1.33094 1.33480 Alpha virt. eigenvalues -- 1.35797 1.36243 1.40205 1.41741 1.42524 Alpha virt. eigenvalues -- 1.46135 1.48890 1.49579 1.50355 1.52800 Alpha virt. eigenvalues -- 1.56178 1.57613 1.59756 1.62303 1.63911 Alpha virt. eigenvalues -- 1.65335 1.67633 1.71933 1.74352 1.77156 Alpha virt. eigenvalues -- 1.78040 1.81607 1.83763 1.85362 1.90133 Alpha virt. eigenvalues -- 1.91710 1.93160 1.95314 2.00080 2.01258 Alpha virt. eigenvalues -- 2.04123 2.07883 2.09095 2.11792 2.14405 Alpha virt. eigenvalues -- 2.16581 2.20907 2.22013 2.23511 2.26420 Alpha virt. eigenvalues -- 2.30562 2.32985 2.33725 2.34553 2.36626 Alpha virt. eigenvalues -- 2.40222 2.44091 2.49731 2.57106 2.58461 Alpha virt. eigenvalues -- 2.62996 2.64984 2.66083 2.66678 2.67800 Alpha virt. eigenvalues -- 2.70808 2.72883 2.73439 2.75292 2.76281 Alpha virt. eigenvalues -- 2.77570 2.79914 2.84167 2.84279 2.86644 Alpha virt. eigenvalues -- 2.87803 2.90985 2.94294 2.97546 2.99971 Alpha virt. eigenvalues -- 3.02850 3.07090 3.08562 3.09330 3.13323 Alpha virt. eigenvalues -- 3.14568 3.16865 3.18179 3.20844 3.21283 Alpha virt. eigenvalues -- 3.25275 3.26612 3.28947 3.29874 3.30647 Alpha virt. eigenvalues -- 3.31390 3.32163 3.33767 3.34810 3.38231 Alpha virt. eigenvalues -- 3.39818 3.42894 3.44988 3.45654 3.48506 Alpha virt. eigenvalues -- 3.50464 3.53972 3.55594 3.58083 3.59337 Alpha virt. eigenvalues -- 3.59396 3.60744 3.62988 3.64217 3.65194 Alpha virt. eigenvalues -- 3.66762 3.68191 3.72444 3.74450 3.75397 Alpha virt. eigenvalues -- 3.76778 3.77845 3.79176 3.84618 3.87785 Alpha virt. eigenvalues -- 3.90210 3.92860 3.93843 3.94709 3.97230 Alpha virt. eigenvalues -- 4.04962 4.06882 4.12568 4.13246 4.19475 Alpha virt. eigenvalues -- 4.26958 4.54122 4.58108 4.65336 4.79808 Alpha virt. eigenvalues -- 4.82788 5.01422 5.30141 14.84645 23.66880 Alpha virt. eigenvalues -- 23.95681 23.98415 24.00927 24.07520 24.11279 Alpha virt. eigenvalues -- 24.13989 24.16776 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.23165 -10.20197 -10.19334 -10.17883 -10.17835 1 1 C 1S 0.00001 -0.00005 -0.00008 0.01403 0.49373 2 2S -0.00000 -0.00002 0.00002 0.01166 0.40627 3 2PX -0.00003 -0.00013 -0.00022 0.00001 -0.00017 4 2PY 0.00000 0.00010 0.00009 0.00028 -0.00016 5 2PZ -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 6 3S 0.00022 0.00010 -0.00085 -0.00065 0.02037 7 3PX 0.00002 0.00062 0.00173 0.00033 -0.00008 8 3PY -0.00008 -0.00055 -0.00060 -0.00196 0.00105 9 3PZ -0.00002 0.00008 0.00007 0.00003 0.00000 10 4S -0.00093 -0.00031 0.00169 -0.00196 -0.00497 11 4PX 0.00078 0.00172 0.00224 -0.00010 0.00392 12 4PY -0.00054 0.00113 -0.00072 -0.00385 -0.00146 13 4PZ -0.00006 -0.00012 0.00014 0.00002 0.00019 14 5S -0.00299 -0.00667 0.02994 -0.00736 -0.02464 15 5PX -0.01169 -0.00159 -0.00784 -0.00041 -0.00006 16 5PY -0.01576 -0.00380 -0.00311 -0.00649 -0.00419 17 5PZ -0.00107 -0.00053 -0.00050 -0.00003 -0.00005 18 6D 0 0.00001 0.00005 0.00015 0.00013 -0.00092 19 6D+1 -0.00001 -0.00002 -0.00002 -0.00001 0.00009 20 6D-1 -0.00001 0.00001 -0.00001 -0.00001 0.00000 21 6D+2 0.00002 -0.00004 -0.00010 0.00002 -0.00002 22 6D-2 -0.00000 0.00000 -0.00010 -0.00012 0.00004 23 7D 0 0.00003 -0.00021 -0.00083 -0.00067 0.00052 24 7D+1 0.00006 0.00003 0.00000 0.00017 -0.00013 25 7D-1 0.00007 0.00003 0.00013 0.00003 -0.00005 26 7D+2 -0.00023 -0.00027 -0.00162 0.00228 -0.00147 27 7D-2 0.00017 0.00211 0.00211 0.00035 -0.00045 28 2 C 1S 0.00000 -0.00003 -0.00050 0.05661 0.06190 29 2S 0.00000 -0.00001 -0.00025 0.04667 0.05103 30 2PX -0.00001 0.00003 -0.00008 -0.00044 -0.00018 31 2PY 0.00002 0.00003 -0.00002 0.00061 -0.00073 32 2PZ -0.00000 0.00000 -0.00000 -0.00002 -0.00001 33 3S 0.00002 -0.00023 -0.00177 0.00264 0.00267 34 3PX 0.00008 -0.00009 0.00097 0.00159 0.00073 35 3PY -0.00007 -0.00012 0.00016 -0.00235 0.00291 36 3PZ 0.00000 0.00000 0.00005 0.00008 0.00005 37 4S -0.00170 -0.00661 -0.00483 0.00189 0.00143 38 4PX 0.00120 0.00225 -0.00006 -0.00176 -0.00246 39 4PY -0.00033 0.00058 -0.00043 -0.00433 0.00380 40 4PZ 0.00012 0.00020 -0.00002 -0.00013 -0.00012 41 5S 0.00474 0.01279 0.00126 0.00529 0.00668 42 5PX 0.00250 -0.00171 0.00100 -0.00137 -0.00051 43 5PY -0.01591 -0.00206 -0.00086 -0.00336 -0.00685 44 5PZ 0.00014 0.00020 0.00007 -0.00018 -0.00003 45 6D 0 0.00000 -0.00005 0.00001 -0.00006 -0.00004 46 6D+1 0.00000 0.00001 0.00000 0.00000 0.00001 47 6D-1 0.00000 0.00001 0.00000 0.00001 -0.00000 48 6D+2 0.00002 0.00002 0.00006 -0.00004 0.00007 49 6D-2 -0.00001 -0.00001 0.00003 0.00010 -0.00011 50 7D 0 0.00005 0.00045 0.00041 0.00081 0.00054 51 7D+1 -0.00005 0.00002 0.00002 0.00001 0.00014 52 7D-1 0.00005 -0.00004 0.00002 0.00024 -0.00020 53 7D+2 -0.00009 0.00134 0.00116 0.00121 0.00344 54 7D-2 0.00017 0.00051 0.00048 0.00460 -0.00304 55 3 C 1S -0.00002 -0.00007 -0.00006 0.53659 -0.00877 56 2S 0.00001 -0.00003 0.00003 0.44153 -0.00707 57 2PX -0.00003 -0.00003 -0.00019 -0.00006 0.00012 58 2PY 0.00001 -0.00015 -0.00017 0.00009 -0.00026 59 2PZ 0.00001 0.00000 -0.00001 -0.00002 0.00001 60 3S -0.00034 -0.00004 -0.00085 0.02183 -0.00195 61 3PX 0.00030 0.00005 0.00144 -0.00027 -0.00033 62 3PY -0.00003 0.00080 0.00124 -0.00097 0.00202 63 3PZ -0.00002 -0.00002 0.00007 0.00002 -0.00002 64 4S 0.00236 0.00350 0.00018 -0.00510 -0.00273 65 4PX -0.00044 -0.00013 0.00330 0.00229 -0.00153 66 4PY -0.00212 -0.00141 0.00170 0.00417 0.00269 67 4PZ -0.00005 -0.00003 0.00021 0.00016 -0.00006 68 5S -0.01771 -0.01062 0.03169 -0.02289 -0.00829 69 5PX 0.01929 0.00158 -0.00669 0.00808 0.00666 70 5PY -0.00644 0.00134 -0.00175 -0.00129 0.00135 71 5PZ 0.00146 -0.00016 -0.00032 0.00067 0.00041 72 6D 0 0.00001 0.00006 0.00015 -0.00100 0.00016 73 6D+1 0.00001 -0.00001 -0.00002 0.00010 -0.00002 74 6D-1 -0.00001 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0.00555 76 6D-2 0.00552 77 7D 0 0.00403 78 7D+1 0.02502 79 7D-1 0.00699 80 7D+2 0.01936 81 7D-2 0.01646 82 4 C 1S 1.10326 83 2S 0.88504 84 2PX 0.24122 85 2PY 0.23709 86 2PZ 0.17678 87 3S 0.77634 88 3PX 0.52414 89 3PY 0.51503 90 3PZ 0.42974 91 4S 0.39080 92 4PX 0.19509 93 4PY 0.21312 94 4PZ 0.35387 95 5S 0.27980 96 5PX 0.06094 97 5PY 0.10919 98 5PZ 0.02582 99 6D 0 0.00168 100 6D+1 0.00139 101 6D-1 0.00112 102 6D+2 0.00533 103 6D-2 0.00549 104 7D 0 0.00424 105 7D+1 0.01748 106 7D-1 0.01469 107 7D+2 0.01431 108 7D-2 0.03138 109 5 C 1S 1.10332 110 2S 0.88503 111 2PX 0.22600 112 2PY 0.24556 113 2PZ 0.17393 114 3S 0.78113 115 3PX 0.53018 116 3PY 0.53921 117 3PZ 0.43085 118 4S 0.28941 119 4PX 0.06496 120 4PY 0.10626 121 4PZ 0.28493 122 5S -0.43017 123 5PX -0.17727 124 5PY -0.12835 125 5PZ -0.01013 126 6D 0 0.00172 127 6D+1 0.00181 128 6D-1 0.00184 129 6D+2 0.00584 130 6D-2 0.00625 131 7D 0 0.00609 132 7D+1 0.02791 133 7D-1 0.02911 134 7D+2 0.03941 135 7D-2 0.03004 136 6 C 1S 1.10327 137 2S 0.88505 138 2PX 0.24377 139 2PY 0.23424 140 2PZ 0.17573 141 3S 0.77821 142 3PX 0.53164 143 3PY 0.50565 144 3PZ 0.42713 145 4S 0.39685 146 4PX 0.17617 147 4PY 0.23040 148 4PZ 0.35771 149 5S 0.03750 150 5PX 0.00186 151 5PY 0.00850 152 5PZ 0.03354 153 6D 0 0.00167 154 6D+1 0.00175 155 6D-1 0.00079 156 6D+2 0.00530 157 6D-2 0.00557 158 7D 0 0.00452 159 7D+1 0.02475 160 7D-1 0.00687 161 7D+2 0.02133 162 7D-2 0.02052 163 7 H 1S 0.28083 164 2S 0.52696 165 3S 0.08487 166 4PX 0.00493 167 4PY 0.01639 168 4PZ 0.00629 169 8 C 1S 1.10326 170 2S 0.88497 171 2PX 0.21645 172 2PY 0.22903 173 2PZ 0.20484 174 3S 0.75652 175 3PX 0.50468 176 3PY 0.49976 177 3PZ 0.48696 178 4S 0.40513 179 4PX 0.18915 180 4PY 0.22242 181 4PZ 0.33064 182 5S -0.08785 183 5PX -0.05010 184 5PY -0.00400 185 5PZ -0.01507 186 6D 0 0.00164 187 6D+1 0.00281 188 6D-1 0.00154 189 6D+2 0.00507 190 6D-2 0.00413 191 7D 0 0.01308 192 7D+1 0.03377 193 7D-1 0.00960 194 7D+2 0.02207 195 7D-2 0.02471 196 9 C 1S 1.10341 197 2S 0.88499 198 2PX 0.23456 199 2PY 0.23812 200 2PZ 0.16493 201 3S 0.77237 202 3PX 0.51151 203 3PY 0.50946 204 3PZ 0.39950 205 4S 0.45411 206 4PX 0.28123 207 4PY 0.26377 208 4PZ 0.25882 209 5S 0.28967 210 5PX 0.01523 211 5PY 0.00268 212 5PZ -0.00481 213 6D 0 0.00222 214 6D+1 0.00278 215 6D-1 0.00233 216 6D+2 0.00300 217 6D-2 0.00367 218 7D 0 0.01482 219 7D+1 0.01775 220 7D-1 0.01241 221 7D+2 0.01509 222 7D-2 0.00720 223 10 H 1S 0.27995 224 2S 0.50061 225 3S 0.03594 226 4PX 0.01353 227 4PY 0.00606 228 4PZ 0.00670 229 11 H 1S 0.27994 230 2S 0.49957 231 3S 0.04688 232 4PX 0.00520 233 4PY 0.01568 234 4PZ 0.00560 235 12 H 1S 0.28108 236 2S 0.52117 237 3S 0.06975 238 4PX 0.00474 239 4PY 0.01735 240 4PZ 0.00644 241 13 H 1S 0.28120 242 2S 0.52700 243 3S 0.08207 244 4PX 0.00938 245 4PY 0.01206 246 4PZ 0.00636 247 14 H 1S 0.28102 248 2S 0.52682 249 3S 0.08085 250 4PX 0.00488 251 4PY 0.01637 252 4PZ 0.00621 253 15 H 1S 0.28081 254 2S 0.52700 255 3S 0.08150 256 4PX 0.01730 257 4PY 0.00395 258 4PZ 0.00640 259 16 H 1S 0.28091 260 2S 0.52690 261 3S 0.08063 262 4PX 0.00948 263 4PY 0.01178 264 4PZ 0.00623 265 17 H 1S 0.24959 266 2S 0.51354 267 3S 0.10930 268 4PX 0.00664 269 4PY 0.00629 270 4PZ 0.00711 271 18 B 1S 1.13002 272 2S 0.85522 273 2PX 0.18493 274 2PY 0.19523 275 2PZ 0.13939 276 3S 0.62129 277 3PX 0.36621 278 3PY 0.37855 279 3PZ 0.29422 280 4S 0.36405 281 4PX 0.20073 282 4PY 0.24163 283 4PZ 0.08828 284 5S 0.02743 285 5PX 0.01262 286 5PY 0.00602 287 5PZ -0.00844 288 6D 0 0.00423 289 6D+1 0.00588 290 6D-1 0.00507 291 6D+2 0.00076 292 6D-2 0.00547 293 7D 0 0.00801 294 7D+1 0.00690 295 7D-1 0.00540 296 7D+2 0.00424 297 7D-2 0.00930 298 19 H 1S 0.26819 299 2S 0.55407 300 3S 0.18341 301 4PX 0.00489 302 4PY 0.00469 303 4PZ 0.00484 304 20 H 1S 0.26927 305 2S 0.56009 306 3S 0.18968 307 4PX 0.00479 308 4PY 0.00630 309 4PZ 0.00284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.554934 0.282915 0.294610 -0.386416 0.159460 -0.058252 2 C 0.282915 5.219831 0.234728 0.389730 -0.441273 0.117731 3 C 0.294610 0.234728 5.694344 -0.034547 0.262043 -0.438326 4 C -0.386416 0.389730 -0.034547 7.828326 0.565286 -1.356841 5 C 0.159460 -0.441273 0.262043 0.565286 7.070908 -1.152678 6 C -0.058252 0.117731 -0.438326 -1.356841 -1.152678 7.547687 7 H -0.039587 0.028568 -0.006741 -0.002778 -0.107675 0.458098 8 C 0.034909 -0.105478 -0.176964 -1.514026 -1.377371 1.541875 9 C -0.089084 0.035356 0.008206 0.506828 0.391022 -0.386626 10 H -0.000616 0.000196 0.001897 0.011490 0.005411 -0.003569 11 H 0.002467 0.001437 0.014982 0.050807 -0.037768 -0.015060 12 H 0.012249 0.003115 -0.007452 0.019909 -0.103165 0.007742 13 H -0.006031 0.020485 -0.055749 0.391830 -0.063019 0.031843 14 H 0.025372 -0.074636 0.418208 -0.060791 0.036122 -0.008416 15 H -0.075917 0.432554 -0.076381 0.029758 -0.005160 0.030391 16 H 0.423253 -0.064410 0.026614 -0.011542 0.016398 -0.057532 17 H -0.002871 0.000670 -0.010303 -0.020175 0.007221 0.004448 18 B 0.006869 0.008010 -0.017171 0.072270 -0.117161 0.013096 19 H 0.001979 0.003188 -0.005362 0.120535 -0.048163 -0.052568 20 H -0.003327 0.000599 0.005809 0.014720 0.004403 -0.002744 7 8 9 10 11 12 1 C -0.039587 0.034909 -0.089084 -0.000616 0.002467 0.012249 2 C 0.028568 -0.105478 0.035356 0.000196 0.001437 0.003115 3 C -0.006741 -0.176964 0.008206 0.001897 0.014982 -0.007452 4 C -0.002778 -1.514026 0.506828 0.011490 0.050807 0.019909 5 C -0.107675 -1.377371 0.391022 0.005411 -0.037768 -0.103165 6 C 0.458098 1.541875 -0.386626 -0.003569 -0.015060 0.007742 7 H 0.592617 -0.007434 0.003426 -0.000070 0.000064 0.007813 8 C -0.007434 7.927177 -0.734010 -0.018594 -0.050264 0.426590 9 C 0.003426 -0.734010 5.975112 0.393642 0.395357 -0.036303 10 H -0.000070 -0.018594 0.393642 0.528078 -0.027717 -0.008792 11 H 0.000064 -0.050264 0.395357 -0.027717 0.535532 0.005656 12 H 0.007813 0.426590 -0.036303 -0.008792 0.005656 0.583864 13 H -0.000456 0.026534 -0.019619 0.000011 0.004032 -0.000030 14 H 0.000102 -0.000630 -0.000193 -0.000001 0.000040 0.000028 15 H -0.000425 0.001507 -0.000068 -0.000000 -0.000002 -0.000005 16 H -0.006528 0.003129 -0.000434 -0.000000 0.000002 -0.000057 17 H 0.000012 -0.136427 0.195160 -0.024462 -0.021562 0.002526 18 B 0.001256 0.210995 -0.068251 -0.015760 -0.007125 -0.004145 19 H 0.000056 -0.038918 -0.049377 0.001569 0.000662 0.001882 20 H -0.000033 -0.017396 -0.059302 0.000076 0.001325 -0.010884 13 14 15 16 17 18 1 C -0.006031 0.025372 -0.075917 0.423253 -0.002871 0.006869 2 C 0.020485 -0.074636 0.432554 -0.064410 0.000670 0.008010 3 C -0.055749 0.418208 -0.076381 0.026614 -0.010303 -0.017171 4 C 0.391830 -0.060791 0.029758 -0.011542 -0.020175 0.072270 5 C -0.063019 0.036122 -0.005160 0.016398 0.007221 -0.117161 6 C 0.031843 -0.008416 0.030391 -0.057532 0.004448 0.013096 7 H -0.000456 0.000102 -0.000425 -0.006528 0.000012 0.001256 8 C 0.026534 -0.000630 0.001507 0.003129 -0.136427 0.210995 9 C -0.019619 -0.000193 -0.000068 -0.000434 0.195160 -0.068251 10 H 0.000011 -0.000001 -0.000000 -0.000000 -0.024462 -0.015760 11 H 0.004032 0.000040 -0.000002 0.000002 -0.021562 -0.007125 12 H -0.000030 0.000028 -0.000005 -0.000057 0.002526 -0.004145 13 H 0.595041 -0.006264 -0.000475 0.000111 -0.000521 0.000425 14 H -0.006264 0.592791 -0.005496 -0.000433 0.000003 0.000307 15 H -0.000475 -0.005496 0.592651 -0.005696 0.000000 -0.000283 16 H 0.000111 -0.000433 -0.005696 0.593023 -0.000001 0.000028 17 H -0.000521 0.000003 0.000000 -0.000001 0.634673 0.294259 18 B 0.000425 0.000307 -0.000283 0.000028 0.294259 3.849656 19 H -0.000084 0.000032 -0.000001 0.000005 -0.018230 0.464187 20 H 0.000007 -0.000000 -0.000000 0.000000 -0.011947 0.461192 19 20 1 C 0.001979 -0.003327 2 C 0.003188 0.000599 3 C -0.005362 0.005809 4 C 0.120535 0.014720 5 C -0.048163 0.004403 6 C -0.052568 -0.002744 7 H 0.000056 -0.000033 8 C -0.038918 -0.017396 9 C -0.049377 -0.059302 10 H 0.001569 0.000076 11 H 0.000662 0.001325 12 H 0.001882 -0.010884 13 H -0.000084 0.000007 14 H 0.000032 -0.000000 15 H -0.000001 -0.000000 16 H 0.000005 0.000000 17 H -0.018230 -0.011947 18 B 0.464187 0.461192 19 H 0.655677 -0.016983 20 H -0.016983 0.667455 Mulliken charges: 1 1 C -0.136915 2 C -0.093315 3 C -0.132445 4 C -0.614374 5 C 0.935160 6 C -0.220298 7 H 0.079716 8 C 0.004794 9 C -0.460842 10 H 0.157210 11 H 0.147135 12 H 0.099460 13 H 0.081929 14 H 0.083854 15 H 0.083046 16 H 0.084068 17 H 0.107528 18 B -0.152656 19 H -0.020086 20 H -0.032970 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052846 2 C -0.010269 3 C -0.048591 4 C -0.532445 5 C 0.935160 6 C -0.140583 8 C 0.104254 9 C -0.156497 18 B -0.098184 Electronic spatial extent (au): = 1312.8453 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2914 Y= 0.0749 Z= -2.2482 Tot= 2.2682 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.8033 YY= -51.4844 ZZ= -62.0892 XY= -0.4368 XZ= 7.6509 YZ= -0.5419 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9890 YY= 4.3079 ZZ= -6.2969 XY= -0.4368 XZ= 7.6509 YZ= -0.5419 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.3280 YYY= -1.3835 ZZZ= -11.4927 XYY= 7.6220 XXY= 1.4475 XXZ= -22.8885 XZZ= 3.1700 YZZ= 0.2588 YYZ= -4.2679 XYZ= 0.7181 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1380.5747 YYYY= -337.5894 ZZZZ= -182.7510 XXXY= -3.8670 XXXZ= 96.0006 YYYX= 3.5037 YYYZ= -2.2613 ZZZX= 33.1069 ZZZY= -2.2531 XXYY= -282.2719 XXZZ= -290.4577 YYZZ= -97.8512 XXYZ= 0.9174 YYXZ= 13.5196 ZZXY= -0.8015 N-N= 3.992241137209D+02 E-N=-1.576697698674D+03 KE= 3.347819505029D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.231654 15.954962 2 O -10.201973 15.953177 3 O -10.193337 15.953045 4 O -10.178835 15.950762 5 O -10.178347 15.949790 6 O -10.177757 15.953005 7 O -10.177650 15.953979 8 O -10.176014 15.953691 9 O -6.704497 10.842090 10 O -0.873398 1.474455 11 O -0.831611 1.464633 12 O -0.756177 1.593943 13 O -0.752180 1.616673 14 O -0.647213 1.440705 15 O -0.614986 1.447519 16 O -0.585336 1.395224 17 O -0.534894 1.003439 18 O -0.520404 0.997060 19 O -0.498082 1.145558 20 O -0.470285 1.354262 21 O -0.456708 1.274091 22 O -0.437303 1.399462 23 O -0.428139 1.243002 24 O -0.398482 1.244995 25 O -0.383825 0.936843 26 O -0.358778 1.435048 27 O -0.351794 1.367265 28 O -0.341234 0.964504 29 O -0.323753 0.885485 30 O -0.316216 0.938812 31 O -0.261936 1.119381 32 O -0.241410 1.184113 33 V -0.043080 1.201946 34 V -0.018386 1.235836 35 V -0.005421 0.524794 36 V 0.003347 0.642223 37 V 0.010185 0.287973 38 V 0.016085 0.547838 39 V 0.029333 0.277147 40 V 0.032611 0.267845 41 V 0.038298 0.436666 42 V 0.047928 0.243715 43 V 0.058101 0.247230 44 V 0.058863 0.337537 45 V 0.062422 0.284992 46 V 0.064352 0.225154 47 V 0.075567 0.239820 48 V 0.087548 0.307673 49 V 0.094238 0.333644 50 V 0.097662 0.325501 51 V 0.099806 0.336036 52 V 0.108865 0.512424 53 V 0.113728 0.453975 54 V 0.123361 0.632067 55 V 0.131880 0.593485 56 V 0.135332 0.474469 57 V 0.141054 0.493706 58 V 0.146564 0.463649 59 V 0.150142 0.448086 60 V 0.154428 0.451481 61 V 0.159929 0.496894 62 V 0.167662 0.683644 63 V 0.172567 0.523031 64 V 0.178817 0.524962 65 V 0.184143 0.724611 66 V 0.187565 0.678805 67 V 0.199651 0.609597 68 V 0.201581 0.837612 69 V 0.204630 0.777212 70 V 0.210126 0.653505 71 V 0.213692 0.714551 72 V 0.216654 0.607630 73 V 0.222580 0.534057 74 V 0.231057 0.825377 75 V 0.236567 0.686367 76 V 0.239843 0.702350 77 V 0.244820 0.649995 78 V 0.252286 0.725469 79 V 0.257285 0.738672 80 V 0.260344 0.711437 81 V 0.270422 0.661761 82 V 0.272977 0.719967 83 V 0.282976 0.863877 84 V 0.292587 1.049870 85 V 0.312476 0.875026 86 V 0.319587 1.130174 87 V 0.320769 1.261669 88 V 0.334275 1.165995 89 V 0.343398 1.374848 90 V 0.355795 1.257064 91 V 0.369074 1.001696 92 V 0.387276 1.124476 93 V 0.396734 1.088055 94 V 0.408156 0.977961 95 V 0.430850 1.087300 96 V 0.468966 1.156623 97 V 0.485697 1.518069 98 V 0.495071 1.487307 99 V 0.504037 1.277050 100 V 0.513362 1.440736 101 V 0.517612 1.425336 102 V 0.520551 1.537962 103 V 0.525279 1.304565 104 V 0.532041 1.376279 105 V 0.535601 1.385797 106 V 0.546091 1.339665 107 V 0.555153 1.449932 108 V 0.556676 1.498254 109 V 0.569412 1.372177 110 V 0.585694 1.438048 111 V 0.602694 1.610127 112 V 0.606540 1.532530 113 V 0.611699 1.547572 114 V 0.626572 1.563047 115 V 0.632532 1.672268 116 V 0.639559 1.667121 117 V 0.641281 1.749545 118 V 0.650302 1.767560 119 V 0.657110 1.550042 120 V 0.661094 1.531158 121 V 0.669488 1.631341 122 V 0.676177 1.598631 123 V 0.689035 1.809718 124 V 0.697198 1.492856 125 V 0.708513 1.563147 126 V 0.716583 1.436956 127 V 0.724318 1.792377 128 V 0.739710 1.705698 129 V 0.741520 1.828093 130 V 0.767076 1.458713 131 V 0.769215 1.498534 132 V 0.778286 2.248519 133 V 0.781717 1.817502 134 V 0.799255 2.018231 135 V 0.804878 1.869327 136 V 0.809261 1.616172 137 V 0.819099 1.643940 138 V 0.821046 1.472027 139 V 0.831700 1.583303 140 V 0.839670 1.802668 141 V 0.847031 1.774782 142 V 0.868610 1.803058 143 V 0.890995 1.698410 144 V 0.909103 1.650307 145 V 0.927003 1.597526 146 V 0.944304 1.702630 147 V 0.969113 1.677317 148 V 0.991558 1.627777 149 V 0.997481 1.783744 150 V 1.051988 1.729640 151 V 1.057625 1.798308 152 V 1.074501 1.747968 153 V 1.099401 1.772613 154 V 1.116644 1.796933 155 V 1.139303 1.919330 156 V 1.157021 1.972375 157 V 1.170562 2.030691 158 V 1.198351 1.937474 159 V 1.219880 1.971568 160 V 1.221351 2.209313 161 V 1.243705 2.091864 162 V 1.262057 2.050673 163 V 1.283271 2.463390 164 V 1.298644 2.300759 165 V 1.322883 2.559360 166 V 1.330944 2.328801 167 V 1.334804 2.462048 168 V 1.357969 2.156949 169 V 1.362427 2.286589 170 V 1.402047 2.546420 171 V 1.417410 2.560816 172 V 1.425236 2.357823 173 V 1.461353 2.527036 174 V 1.488899 2.318002 175 V 1.495791 2.530940 176 V 1.503550 2.661656 177 V 1.528003 2.574139 178 V 1.561782 2.623293 179 V 1.576135 2.627147 180 V 1.597563 2.556788 181 V 1.623030 2.374165 182 V 1.639112 2.452963 183 V 1.653348 2.687305 184 V 1.676333 2.416427 185 V 1.719325 2.605356 186 V 1.743522 2.844069 187 V 1.771558 2.972642 188 V 1.780400 2.622658 189 V 1.816074 2.693888 190 V 1.837632 2.828091 191 V 1.853623 2.741061 192 V 1.901325 2.744017 193 V 1.917104 2.874501 194 V 1.931597 3.114284 195 V 1.953141 3.205548 196 V 2.000802 2.738408 197 V 2.012578 3.019887 198 V 2.041232 3.152390 199 V 2.078828 3.017002 200 V 2.090953 3.375689 201 V 2.117919 3.059575 202 V 2.144055 3.349194 203 V 2.165805 3.367259 204 V 2.209071 3.895659 205 V 2.220127 3.799942 206 V 2.235113 3.676954 207 V 2.264195 3.421547 208 V 2.305616 4.082453 209 V 2.329851 3.856334 210 V 2.337250 3.868535 211 V 2.345533 4.346036 212 V 2.366261 3.609666 213 V 2.402223 3.513797 214 V 2.440909 4.004857 215 V 2.497309 4.387377 216 V 2.571063 3.956330 217 V 2.584611 4.023913 218 V 2.629960 4.283953 219 V 2.649839 5.947473 220 V 2.660826 3.960064 221 V 2.666778 3.707506 222 V 2.677997 4.358017 223 V 2.708078 4.416708 224 V 2.728832 4.197635 225 V 2.734390 4.196530 226 V 2.752921 4.150967 227 V 2.762813 4.273376 228 V 2.775701 4.205167 229 V 2.799141 4.678895 230 V 2.841670 6.247138 231 V 2.842794 6.257347 232 V 2.866440 5.057343 233 V 2.878026 5.418111 234 V 2.909853 5.253881 235 V 2.942937 5.310346 236 V 2.975455 5.191263 237 V 2.999714 4.799943 238 V 3.028497 4.840594 239 V 3.070900 5.318229 240 V 3.085621 5.505871 241 V 3.093300 5.197020 242 V 3.133229 5.588378 243 V 3.145679 5.116744 244 V 3.168653 5.607797 245 V 3.181794 5.051464 246 V 3.208436 5.136373 247 V 3.212832 5.602299 248 V 3.252754 5.290928 249 V 3.266122 5.538529 250 V 3.289473 5.360660 251 V 3.298742 4.969466 252 V 3.306472 5.154733 253 V 3.313898 5.156358 254 V 3.321629 5.303947 255 V 3.337669 5.504322 256 V 3.348095 5.328761 257 V 3.382307 5.548929 258 V 3.398175 5.375185 259 V 3.428939 5.866679 260 V 3.449877 6.203785 261 V 3.456536 6.050269 262 V 3.485062 5.498276 263 V 3.504638 5.700451 264 V 3.539718 5.806548 265 V 3.555941 6.343650 266 V 3.580833 5.462347 267 V 3.593366 5.862568 268 V 3.593957 5.515132 269 V 3.607437 5.673882 270 V 3.629880 5.586044 271 V 3.642170 5.801788 272 V 3.651936 5.590093 273 V 3.667625 5.630859 274 V 3.681910 5.601811 275 V 3.724439 5.632769 276 V 3.744503 6.404300 277 V 3.753973 6.168512 278 V 3.767778 5.870945 279 V 3.778455 6.070245 280 V 3.791759 5.797139 281 V 3.846179 5.922034 282 V 3.877852 6.144006 283 V 3.902101 5.889691 284 V 3.928600 6.289958 285 V 3.938432 6.137363 286 V 3.947094 6.015186 287 V 3.972297 5.885746 288 V 4.049619 6.234831 289 V 4.068823 6.137695 290 V 4.125680 6.146638 291 V 4.132457 6.308694 292 V 4.194749 6.156860 293 V 4.269576 6.385220 294 V 4.541222 6.820916 295 V 4.581080 7.036684 296 V 4.653356 7.086280 297 V 4.798084 7.532367 298 V 4.827884 7.675841 299 V 5.014218 8.100018 300 V 5.301406 8.350193 301 V 14.846445 37.505748 302 V 23.668802 60.280113 303 V 23.956807 60.322941 304 V 23.984154 60.377520 305 V 24.009269 60.357945 306 V 24.075199 60.389875 307 V 24.112794 60.444211 308 V 24.139893 60.460549 309 V 24.167762 60.439886 Total kinetic energy from orbitals= 3.347819505029D+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 anti-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 -10.03059 2 C 1 S Val( 2S) 0.94772 -0.16557 3 C 1 S Ryd( 3S) 0.00117 1.30940 4 C 1 S Ryd( 4S) 0.00011 1.62505 5 C 1 S Ryd( 5S) 0.00000 20.48366 6 C 1 px Val( 2p) 1.10581 -0.05186 7 C 1 px Ryd( 4p) 0.00540 0.95079 8 C 1 px Ryd( 3p) 0.00034 0.44228 9 C 1 px Ryd( 5p) 0.00015 3.40726 10 C 1 py Val( 2p) 1.12760 -0.05487 11 C 1 py Ryd( 4p) 0.00600 0.99190 12 C 1 py Ryd( 3p) 0.00029 0.41955 13 C 1 py Ryd( 5p) 0.00012 3.42521 14 C 1 pz Val( 2p) 0.99359 -0.11007 15 C 1 pz Ryd( 4p) 0.00114 0.51473 16 C 1 pz Ryd( 3p) 0.00036 0.32120 17 C 1 pz Ryd( 5p) 0.00002 2.75810 18 C 1 dxy Ryd( 3d) 0.00072 2.28319 19 C 1 dxy Ryd( 4d) 0.00085 3.57121 20 C 1 dxz Ryd( 3d) 0.00027 1.45592 21 C 1 dxz Ryd( 4d) 0.00010 2.97126 22 C 1 dyz Ryd( 3d) 0.00025 1.43135 23 C 1 dyz Ryd( 4d) 0.00010 2.94422 24 C 1 dx2y2 Ryd( 3d) 0.00079 2.10873 25 C 1 dx2y2 Ryd( 4d) 0.00039 3.51110 26 C 1 dz2 Ryd( 3d) 0.00132 1.86493 27 C 1 dz2 Ryd( 4d) 0.00009 3.23577 28 C 2 S Cor( 1S) 1.99914 -10.02914 29 C 2 S Val( 2S) 0.94976 -0.16548 30 C 2 S Ryd( 3S) 0.00117 1.09929 31 C 2 S Ryd( 4S) 0.00010 1.37976 32 C 2 S Ryd( 5S) 0.00001 21.07224 33 C 2 px Val( 2p) 1.16678 -0.05576 34 C 2 px Ryd( 4p) 0.00665 1.08725 35 C 2 px Ryd( 3p) 0.00028 0.40202 36 C 2 px Ryd( 5p) 0.00006 3.42132 37 C 2 py Val( 2p) 1.06668 -0.05118 38 C 2 py Ryd( 4p) 0.00468 0.79885 39 C 2 py Ryd( 3p) 0.00046 0.51430 40 C 2 py Ryd( 5p) 0.00020 3.40396 41 C 2 pz Val( 2p) 1.00695 -0.10988 42 C 2 pz Ryd( 4p) 0.00148 0.50896 43 C 2 pz Ryd( 3p) 0.00034 0.31492 44 C 2 pz Ryd( 5p) 0.00002 2.75953 45 C 2 dxy Ryd( 3d) 0.00078 2.11745 46 C 2 dxy Ryd( 4d) 0.00045 3.47321 47 C 2 dxz Ryd( 3d) 0.00033 1.41921 48 C 2 dxz Ryd( 4d) 0.00006 2.87943 49 C 2 dyz Ryd( 3d) 0.00018 1.51310 50 C 2 dyz Ryd( 4d) 0.00013 2.97195 51 C 2 dx2y2 Ryd( 3d) 0.00074 2.27689 52 C 2 dx2y2 Ryd( 4d) 0.00078 3.53118 53 C 2 dz2 Ryd( 3d) 0.00133 1.87694 54 C 2 dz2 Ryd( 4d) 0.00010 3.19873 55 C 3 S Cor( 1S) 1.99916 -10.03145 56 C 3 S Val( 2S) 0.94779 -0.16637 57 C 3 S Ryd( 4S) 0.00120 1.33453 58 C 3 S Ryd( 3S) 0.00011 1.33298 59 C 3 S Ryd( 5S) 0.00000 20.70496 60 C 3 px Val( 2p) 1.07244 -0.04991 61 C 3 px Ryd( 4p) 0.00455 0.83782 62 C 3 px Ryd( 3p) 0.00037 0.52552 63 C 3 px Ryd( 5p) 0.00018 3.40675 64 C 3 py Val( 2p) 1.16024 -0.05673 65 C 3 py Ryd( 4p) 0.00697 1.09285 66 C 3 py Ryd( 3p) 0.00024 0.36125 67 C 3 py Ryd( 5p) 0.00008 3.43470 68 C 3 pz Val( 2p) 0.99190 -0.11017 69 C 3 pz Ryd( 4p) 0.00108 0.51850 70 C 3 pz Ryd( 3p) 0.00034 0.32388 71 C 3 pz Ryd( 5p) 0.00002 2.76988 72 C 3 dxy Ryd( 3d) 0.00072 2.14328 73 C 3 dxy Ryd( 4d) 0.00054 3.53076 74 C 3 dxz Ryd( 3d) 0.00026 1.48199 75 C 3 dxz Ryd( 4d) 0.00012 3.02348 76 C 3 dyz Ryd( 3d) 0.00029 1.38463 77 C 3 dyz Ryd( 4d) 0.00007 2.92406 78 C 3 dx2y2 Ryd( 3d) 0.00078 2.23352 79 C 3 dx2y2 Ryd( 4d) 0.00070 3.56290 80 C 3 dz2 Ryd( 3d) 0.00132 1.86270 81 C 3 dz2 Ryd( 4d) 0.00009 3.25357 82 C 4 S Cor( 1S) 1.99904 -10.02809 83 C 4 S Val( 2S) 0.93438 -0.15660 84 C 4 S Ryd( 4S) 0.00112 1.17682 85 C 4 S Ryd( 3S) 0.00016 0.72402 86 C 4 S Ryd( 5S) 0.00002 21.71028 87 C 4 px Val( 2p) 1.11655 -0.05942 88 C 4 px Ryd( 4p) 0.00430 1.12496 89 C 4 px Ryd( 3p) 0.00035 0.50659 90 C 4 px Ryd( 5p) 0.00013 3.47545 91 C 4 py Val( 2p) 1.12214 -0.05057 92 C 4 py Ryd( 4p) 0.00511 0.97896 93 C 4 py Ryd( 3p) 0.00029 0.55863 94 C 4 py Ryd( 5p) 0.00012 3.47168 95 C 4 pz Val( 2p) 1.00830 -0.11156 96 C 4 pz Ryd( 4p) 0.00093 0.56522 97 C 4 pz Ryd( 3p) 0.00041 0.39221 98 C 4 pz Ryd( 5p) 0.00002 2.81122 99 C 4 dxy Ryd( 3d) 0.00078 2.15784 100 C 4 dxy Ryd( 4d) 0.00086 3.66315 101 C 4 dxz Ryd( 3d) 0.00027 1.37446 102 C 4 dxz Ryd( 4d) 0.00014 3.08613 103 C 4 dyz Ryd( 3d) 0.00032 1.37543 104 C 4 dyz Ryd( 4d) 0.00006 3.06897 105 C 4 dx2y2 Ryd( 3d) 0.00077 2.11342 106 C 4 dx2y2 Ryd( 4d) 0.00037 3.61703 107 C 4 dz2 Ryd( 3d) 0.00133 1.79397 108 C 4 dz2 Ryd( 4d) 0.00006 3.33373 109 C 5 S Cor( 1S) 1.99898 -10.04250 110 C 5 S Val( 2S) 0.87247 -0.13166 111 C 5 S Ryd( 3S) 0.00057 1.14663 112 C 5 S Ryd( 4S) 0.00018 1.82059 113 C 5 S Ryd( 5S) 0.00001 20.71494 114 C 5 px Val( 2p) 1.05448 -0.05973 115 C 5 px Ryd( 4p) 0.00717 1.20946 116 C 5 px Ryd( 3p) 0.00018 0.80182 117 C 5 px Ryd( 5p) 0.00010 3.46828 118 C 5 py Val( 2p) 1.09706 -0.06738 119 C 5 py Ryd( 4p) 0.00573 1.14734 120 C 5 py Ryd( 3p) 0.00034 0.74634 121 C 5 py Ryd( 5p) 0.00014 3.49135 122 C 5 pz Val( 2p) 0.99510 -0.10631 123 C 5 pz Ryd( 4p) 0.00198 0.60509 124 C 5 pz Ryd( 3p) 0.00030 0.58758 125 C 5 pz Ryd( 5p) 0.00004 2.67217 126 C 5 dxy Ryd( 3d) 0.00123 2.41739 127 C 5 dxy Ryd( 4d) 0.00076 3.53424 128 C 5 dxz Ryd( 3d) 0.00044 1.21133 129 C 5 dxz Ryd( 4d) 0.00028 3.47314 130 C 5 dyz Ryd( 3d) 0.00004 1.22207 131 C 5 dyz Ryd( 4d) 0.00037 3.39813 132 C 5 dx2y2 Ryd( 3d) 0.00110 2.29518 133 C 5 dx2y2 Ryd( 4d) 0.00076 3.49303 134 C 5 dz2 Ryd( 3d) 0.00104 1.78087 135 C 5 dz2 Ryd( 4d) 0.00014 3.52176 136 C 6 S Cor( 1S) 1.99905 -10.02834 137 C 6 S Val( 2S) 0.93617 -0.15842 138 C 6 S Ryd( 4S) 0.00118 1.14685 139 C 6 S Ryd( 3S) 0.00009 0.93074 140 C 6 S Ryd( 5S) 0.00002 21.43451 141 C 6 px Val( 2p) 1.07736 -0.05445 142 C 6 px Ryd( 4p) 0.00389 0.96323 143 C 6 px Ryd( 3p) 0.00048 0.49456 144 C 6 px Ryd( 5p) 0.00016 3.49509 145 C 6 py Val( 2p) 1.15397 -0.05662 146 C 6 py Ryd( 4p) 0.00595 1.08588 147 C 6 py Ryd( 3p) 0.00030 0.41541 148 C 6 py Ryd( 5p) 0.00011 3.54064 149 C 6 pz Val( 2p) 1.00760 -0.11145 150 C 6 pz Ryd( 4p) 0.00100 0.53322 151 C 6 pz Ryd( 3p) 0.00048 0.32483 152 C 6 pz Ryd( 5p) 0.00004 2.80666 153 C 6 dxy Ryd( 3d) 0.00084 2.03251 154 C 6 dxy Ryd( 4d) 0.00064 3.62366 155 C 6 dxz Ryd( 3d) 0.00024 1.38989 156 C 6 dxz Ryd( 4d) 0.00014 3.11951 157 C 6 dyz Ryd( 3d) 0.00034 1.30810 158 C 6 dyz Ryd( 4d) 0.00004 3.05131 159 C 6 dx2y2 Ryd( 3d) 0.00073 2.16970 160 C 6 dx2y2 Ryd( 4d) 0.00060 3.67459 161 C 6 dz2 Ryd( 3d) 0.00132 1.80578 162 C 6 dz2 Ryd( 4d) 0.00006 3.38690 163 H 7 S Val( 1S) 0.79561 0.04172 164 H 7 S Ryd( 2S) 0.00078 1.29221 165 H 7 S Ryd( 3S) 0.00013 1.81917 166 H 7 px Ryd( 2p) 0.00009 2.61938 167 H 7 py Ryd( 2p) 0.00041 2.87752 168 H 7 pz Ryd( 2p) 0.00020 1.94807 169 C 8 S Cor( 1S) 1.99902 -10.05409 170 C 8 S Val( 2S) 0.94735 -0.21044 171 C 8 S Ryd( 4S) 0.00130 1.18395 172 C 8 S Ryd( 3S) 0.00025 1.02445 173 C 8 S Ryd( 5S) 0.00001 22.89381 174 C 8 px Val( 2p) 1.05420 -0.10128 175 C 8 px Ryd( 4p) 0.00295 0.74102 176 C 8 px Ryd( 3p) 0.00044 0.53988 177 C 8 px Ryd( 5p) 0.00016 3.48848 178 C 8 py Val( 2p) 1.18034 -0.10752 179 C 8 py Ryd( 4p) 0.00828 0.89949 180 C 8 py Ryd( 3p) 0.00030 0.49193 181 C 8 py Ryd( 5p) 0.00008 3.49553 182 C 8 pz Val( 2p) 1.10632 -0.13144 183 C 8 pz Ryd( 4p) 0.00283 0.61151 184 C 8 pz Ryd( 3p) 0.00028 0.51556 185 C 8 pz Ryd( 5p) 0.00011 2.81704 186 C 8 dxy Ryd( 3d) 0.00219 1.71963 187 C 8 dxy Ryd( 4d) 0.00025 3.67711 188 C 8 dxz Ryd( 3d) 0.00093 1.44229 189 C 8 dxz Ryd( 4d) 0.00026 3.42852 190 C 8 dyz Ryd( 3d) 0.00061 1.34306 191 C 8 dyz Ryd( 4d) 0.00013 3.27474 192 C 8 dx2y2 Ryd( 3d) 0.00073 1.61773 193 C 8 dx2y2 Ryd( 4d) 0.00066 3.65734 194 C 8 dz2 Ryd( 3d) 0.00086 1.42123 195 C 8 dz2 Ryd( 4d) 0.00014 3.42731 196 C 9 S Cor( 1S) 1.99913 -10.08609 197 C 9 S Val( 2S) 1.03935 -0.27795 198 C 9 S Ryd( 3S) 0.00040 0.80101 199 C 9 S Ryd( 4S) 0.00033 0.85632 200 C 9 S Ryd( 5S) 0.00000 23.02014 201 C 9 px Val( 2p) 1.14311 -0.12507 202 C 9 px Ryd( 4p) 0.00204 0.65621 203 C 9 px Ryd( 3p) 0.00020 0.31748 204 C 9 px Ryd( 5p) 0.00008 3.32267 205 C 9 py Val( 2p) 1.17585 -0.11845 206 C 9 py Ryd( 4p) 0.00197 0.65790 207 C 9 py Ryd( 3p) 0.00015 0.30864 208 C 9 py Ryd( 5p) 0.00009 3.35463 209 C 9 pz Val( 2p) 0.91935 -0.14755 210 C 9 pz Ryd( 4p) 0.00206 0.56834 211 C 9 pz Ryd( 3p) 0.00025 0.31612 212 C 9 pz Ryd( 5p) 0.00004 3.15820 213 C 9 dxy Ryd( 3d) 0.00216 1.48562 214 C 9 dxy Ryd( 4d) 0.00010 3.42693 215 C 9 dxz Ryd( 3d) 0.00131 1.29458 216 C 9 dxz Ryd( 4d) 0.00011 3.32162 217 C 9 dyz Ryd( 3d) 0.00131 1.26284 218 C 9 dyz Ryd( 4d) 0.00011 3.26312 219 C 9 dx2y2 Ryd( 3d) 0.00051 1.30028 220 C 9 dx2y2 Ryd( 4d) 0.00032 3.33219 221 C 9 dz2 Ryd( 3d) 0.00277 1.34851 222 C 9 dz2 Ryd( 4d) 0.00011 3.43996 223 H 10 S Val( 1S) 0.76827 0.02822 224 H 10 S Ryd( 2S) 0.00062 0.91623 225 H 10 S Ryd( 3S) 0.00016 1.92121 226 H 10 px Ryd( 2p) 0.00028 2.55811 227 H 10 py Ryd( 2p) 0.00016 2.32152 228 H 10 pz Ryd( 2p) 0.00019 2.21021 229 H 11 S Val( 1S) 0.77462 0.02415 230 H 11 S Ryd( 2S) 0.00094 0.79724 231 H 11 S Ryd( 3S) 0.00014 2.03064 232 H 11 px Ryd( 2p) 0.00018 2.25986 233 H 11 py Ryd( 2p) 0.00037 2.67917 234 H 11 pz Ryd( 2p) 0.00016 2.15227 235 H 12 S Val( 1S) 0.75939 0.05015 236 H 12 S Ryd( 2S) 0.00061 1.10721 237 H 12 S Ryd( 3S) 0.00013 1.94159 238 H 12 px Ryd( 2p) 0.00012 2.54309 239 H 12 py Ryd( 2p) 0.00038 2.94892 240 H 12 pz Ryd( 2p) 0.00025 2.04187 241 H 13 S Val( 1S) 0.79540 0.04315 242 H 13 S Ryd( 2S) 0.00080 1.32655 243 H 13 S Ryd( 3S) 0.00013 1.82778 244 H 13 px Ryd( 2p) 0.00019 2.73671 245 H 13 py Ryd( 2p) 0.00030 2.79133 246 H 13 pz Ryd( 2p) 0.00022 1.95442 247 H 14 S Val( 1S) 0.79363 0.04578 248 H 14 S Ryd( 2S) 0.00056 1.09560 249 H 14 S Ryd( 3S) 0.00015 1.99897 250 H 14 px Ryd( 2p) 0.00009 2.60070 251 H 14 py Ryd( 2p) 0.00038 2.85393 252 H 14 pz Ryd( 2p) 0.00020 1.92044 253 H 15 S Val( 1S) 0.79316 0.04747 254 H 15 S Ryd( 2S) 0.00047 1.04361 255 H 15 S Ryd( 3S) 0.00015 2.01020 256 H 15 px Ryd( 2p) 0.00040 2.87802 257 H 15 py Ryd( 2p) 0.00006 2.56308 258 H 15 pz Ryd( 2p) 0.00021 1.92240 259 H 16 S Val( 1S) 0.79299 0.04630 260 H 16 S Ryd( 2S) 0.00054 1.06009 261 H 16 S Ryd( 3S) 0.00015 1.99643 262 H 16 px Ryd( 2p) 0.00020 2.70226 263 H 16 py Ryd( 2p) 0.00026 2.74716 264 H 16 pz Ryd( 2p) 0.00020 1.92067 265 H 17 S Val( 1S) 0.85880 -0.03782 266 H 17 S Ryd( 2S) 0.00144 0.63303 267 H 17 S Ryd( 3S) 0.00011 2.19746 268 H 17 px Ryd( 2p) 0.00043 2.21055 269 H 17 py Ryd( 2p) 0.00036 2.19288 270 H 17 pz Ryd( 2p) 0.00018 2.13260 271 B 18 S Cor( 1S) 1.99919 -6.61429 272 B 18 S Val( 2S) 0.83039 0.00072 273 B 18 S Ryd( 4S) 0.00061 0.68258 274 B 18 S Ryd( 3S) 0.00019 0.48510 275 B 18 S Ryd( 5S) 0.00001 13.84753 276 B 18 px Val( 2p) 0.86234 0.02716 277 B 18 px Ryd( 4p) 0.00084 0.70728 278 B 18 px Ryd( 3p) 0.00014 0.24830 279 B 18 px Ryd( 5p) 0.00005 1.83883 280 B 18 py Val( 2p) 0.92581 0.02824 281 B 18 py Ryd( 4p) 0.00064 0.66248 282 B 18 py Ryd( 3p) 0.00008 0.27334 283 B 18 py Ryd( 5p) 0.00011 1.87919 284 B 18 pz Val( 2p) 0.62575 0.02963 285 B 18 pz Ryd( 4p) 0.00203 0.70452 286 B 18 pz Ryd( 3p) 0.00027 0.21306 287 B 18 pz Ryd( 5p) 0.00017 1.61717 288 B 18 dxy Ryd( 4d) 0.00069 2.21154 289 B 18 dxy Ryd( 3d) 0.00022 1.45694 290 B 18 dxz Ryd( 4d) 0.00086 2.16196 291 B 18 dxz Ryd( 3d) 0.00029 1.46884 292 B 18 dyz Ryd( 4d) 0.00076 2.08805 293 B 18 dyz Ryd( 3d) 0.00036 1.33329 294 B 18 dx2y2 Ryd( 4d) 0.00012 1.86494 295 B 18 dx2y2 Ryd( 3d) 0.00012 1.19664 296 B 18 dz2 Ryd( 4d) 0.00077 2.12311 297 B 18 dz2 Ryd( 3d) 0.00042 1.49319 298 H 19 S Val( 1S) 0.97551 0.00144 299 H 19 S Ryd( 2S) 0.00049 0.66166 300 H 19 S Ryd( 3S) 0.00007 2.17110 301 H 19 px Ryd( 2p) 0.00020 2.16421 302 H 19 py Ryd( 2p) 0.00028 2.17976 303 H 19 pz Ryd( 2p) 0.00026 2.37846 304 H 20 S Val( 1S) 0.99100 -0.00302 305 H 20 S Ryd( 2S) 0.00048 0.55972 306 H 20 S Ryd( 3S) 0.00009 2.22168 307 H 20 px Ryd( 2p) 0.00029 2.23223 308 H 20 py Ryd( 2p) 0.00031 2.32264 309 H 20 pz Ryd( 2p) 0.00009 2.19202 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 -0.19387 1.99915 4.17473 0.02000 6.19387 C 2 -0.20964 1.99914 4.19017 0.02032 6.20964 C 3 -0.19156 1.99916 4.17237 0.02003 6.19156 C 4 -0.19832 1.99904 4.18136 0.01791 6.19832 C 5 -0.04100 1.99898 4.01911 0.02291 6.04100 C 6 -0.19280 1.99905 4.17510 0.01865 6.19280 H 7 0.20278 0.00000 0.79561 0.00161 0.79722 C 8 -0.31096 1.99902 4.28821 0.02374 6.31096 C 9 -0.29323 1.99913 4.27767 0.01643 6.29323 H 10 0.23033 0.00000 0.76827 0.00141 0.76967 H 11 0.22359 0.00000 0.77462 0.00179 0.77641 H 12 0.23912 0.00000 0.75939 0.00149 0.76088 H 13 0.20296 0.00000 0.79540 0.00164 0.79704 H 14 0.20500 0.00000 0.79363 0.00137 0.79500 H 15 0.20556 0.00000 0.79316 0.00128 0.79444 H 16 0.20565 0.00000 0.79299 0.00136 0.79435 H 17 0.13868 0.00000 0.85880 0.00252 0.86132 B 18 -0.25323 1.99919 3.24429 0.00975 5.25323 H 19 0.02320 0.00000 0.97551 0.00129 0.97680 H 20 0.00774 0.00000 0.99100 0.00126 0.99226 ======================================================================= * Total * 0.00000 17.99185 45.82137 0.18677 64.00000 Natural Population -------------------------------------------------------- Core 17.99185 ( 99.9547% of 18) Valence 45.82137 ( 99.6117% of 46) Natural Minimal Basis 63.81323 ( 99.7082% of 64) Natural Rydberg Basis 0.18677 ( 0.2918% 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( 3.24)4p( 0.01) C 3 [core]2S( 0.95)2p( 3.22)4p( 0.01) C 4 [core]2S( 0.93)2p( 3.25)4p( 0.01) C 5 [core]2S( 0.87)2p( 3.15)4p( 0.01) C 6 [core]2S( 0.94)2p( 3.24)4p( 0.01) H 7 1S( 0.80) C 8 [core]2S( 0.95)2p( 3.34)3d( 0.01)4p( 0.01) C 9 [core]2S( 1.04)2p( 3.24)3d( 0.01)4p( 0.01) H 10 1S( 0.77) H 11 1S( 0.77) H 12 1S( 0.76) H 13 1S( 0.80) 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( 2.41) 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 58.60555 5.39445 9 18 0 5 5 6 0.70 2(2) 1.90 58.60555 5.39445 9 18 0 5 5 6 0.70 3(1) 1.80 58.60555 5.39445 9 18 0 5 5 6 0.70 4(2) 1.80 58.60555 5.39445 9 18 0 5 5 6 0.70 5(1) 1.70 58.60555 5.39445 9 18 0 5 5 6 0.70 6(2) 1.70 58.60555 5.39445 9 18 0 5 5 6 0.70 7(1) 1.60 61.68237 2.31763 9 23 0 0 1 4 0.45 8(2) 1.60 61.68237 2.31763 9 23 0 0 1 4 0.45 9(1) 1.50 61.70706 2.29294 9 23 0 0 0 5 0.56 10(2) 1.50 61.68237 2.31763 9 23 0 0 0 4 0.45 11(3) 1.50 61.70706 2.29294 9 23 0 0 0 5 0.56 12(4) 1.50 61.68237 2.31763 9 23 0 0 0 4 0.45 13(5) 1.50 61.70706 2.29294 9 23 0 0 0 5 0.56 14(6) 1.50 61.68237 2.31763 9 23 0 0 0 4 0.45 15(7) 1.50 61.70706 2.29294 9 23 0 0 0 5 0.56 16(8) 1.50 61.68237 2.31763 9 23 0 0 0 4 0.45 17(9) 1.50 61.70706 2.29294 9 23 0 0 0 5 0.56 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 17.99188 ( 99.955% of 18) Valence Lewis 43.71518 ( 95.033% of 46) ================== ============================ Total Lewis 61.70706 ( 96.417% of 64) ----------------------------------------------------- Valence non-Lewis 2.17487 ( 3.398% of 64) Rydberg non-Lewis 0.11808 ( 0.184% of 64) ================== ============================ Total non-Lewis 2.29294 ( 3.583% of 64) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97864) BD ( 1) C 1 - C 2 ( 50.09%) 0.7077* C 1 s( 35.88%)p 1.78( 64.00%)d 0.00( 0.11%) 0.0001 0.5989 -0.0131 -0.0007 -0.0003 0.2920 -0.0448 -0.0008 -0.0015 0.7432 -0.0051 0.0130 0.0012 0.0153 -0.0026 -0.0001 -0.0001 0.0063 0.0081 0.0016 -0.0008 0.0003 0.0005 -0.0169 -0.0067 -0.0256 0.0047 ( 49.91%) 0.7065* C 2 s( 35.71%)p 1.80( 64.18%)d 0.00( 0.12%) 0.0001 0.5975 -0.0120 -0.0009 0.0002 -0.2349 -0.0319 0.0089 -0.0018 -0.7643 0.0325 0.0095 -0.0007 -0.0157 -0.0018 0.0005 -0.0001 0.0145 0.0051 0.0020 -0.0010 0.0009 0.0003 -0.0107 -0.0091 -0.0261 0.0053 2. (1.66977) BD ( 2) C 1 - C 2 ( 49.50%) 0.7036* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0010 -0.0010 -0.0000 -0.0002 -0.0578 -0.0011 0.0014 -0.0000 0.0013 -0.0003 -0.0000 -0.0002 0.9979 0.0176 -0.0162 0.0018 -0.0010 -0.0003 -0.0048 0.0013 0.0143 0.0068 0.0003 -0.0000 -0.0007 0.0004 ( 50.50%) 0.7106* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0009 -0.0006 -0.0003 -0.0001 -0.0588 -0.0013 -0.0013 -0.0000 -0.0017 -0.0000 0.0004 0.0000 0.9978 0.0197 0.0163 0.0019 0.0004 0.0003 -0.0129 -0.0029 -0.0082 -0.0057 0.0005 0.0003 -0.0016 -0.0000 3. (1.97749) BD ( 1) C 1 - C 6 ( 49.69%) 0.7049* C 1 s( 35.72%)p 1.80( 64.17%)d 0.00( 0.11%) 0.0001 0.5976 -0.0102 -0.0004 0.0005 -0.7791 0.0102 -0.0132 -0.0016 -0.1743 0.0435 0.0026 0.0016 -0.0455 0.0005 -0.0008 -0.0001 0.0015 0.0054 0.0037 -0.0000 0.0000 0.0004 0.0180 0.0091 -0.0255 0.0045 ( 50.31%) 0.7093* C 6 s( 35.98%)p 1.78( 63.92%)d 0.00( 0.10%) -0.0000 0.5996 -0.0181 -0.0002 -0.0001 0.7869 -0.0246 -0.0090 -0.0001 0.1254 0.0369 -0.0068 0.0014 0.0456 -0.0012 -0.0006 0.0001 0.0114 0.0026 0.0029 0.0005 0.0007 0.0002 0.0118 0.0111 -0.0249 0.0034 4. (1.97909) BD ( 1) C 1 - H 16 ( 60.33%) 0.7768* C 1 s( 28.27%)p 2.54( 71.68%)d 0.00( 0.04%) 0.0004 -0.5314 -0.0193 -0.0008 0.0002 -0.5489 -0.0100 0.0013 0.0011 0.6437 0.0129 -0.0010 -0.0014 -0.0322 -0.0004 0.0000 0.0001 0.0164 0.0100 -0.0005 -0.0004 0.0009 0.0006 0.0029 0.0016 0.0065 0.0045 ( 39.67%) 0.6298* H 16 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0006 -0.0009 0.0132 -0.0156 0.0008 5. (1.97864) BD ( 1) C 2 - C 3 ( 49.90%) 0.7064* C 2 s( 35.57%)p 1.81( 64.31%)d 0.00( 0.11%) 0.0000 0.5963 -0.0112 -0.0000 0.0003 -0.5040 -0.0171 0.0119 -0.0018 0.6214 -0.0418 -0.0053 -0.0003 -0.0292 -0.0012 0.0006 -0.0001 -0.0179 -0.0099 0.0026 -0.0007 -0.0009 -0.0006 0.0025 -0.0031 -0.0256 0.0050 ( 50.10%) 0.7078* C 3 s( 35.80%)p 1.79( 64.09%)d 0.00( 0.11%) 0.0001 0.5982 -0.0123 -0.0004 -0.0002 0.5481 -0.0431 0.0036 -0.0012 -0.5812 -0.0125 -0.0121 -0.0017 0.0237 -0.0026 0.0003 0.0001 -0.0162 -0.0104 0.0018 -0.0003 -0.0006 -0.0006 -0.0077 0.0007 -0.0253 0.0044 6. (1.97950) BD ( 1) C 2 - H 15 ( 60.34%) 0.7768* C 2 s( 28.59%)p 2.50( 71.37%)d 0.00( 0.04%) -0.0004 0.5344 0.0192 0.0008 -0.0005 0.8276 0.0150 0.0013 -0.0021 0.1616 0.0028 0.0001 -0.0004 0.0486 0.0008 0.0000 -0.0001 0.0065 0.0036 0.0016 0.0010 0.0004 0.0002 0.0153 0.0093 -0.0064 -0.0045 ( 39.66%) 0.6298* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0010 -0.0203 -0.0039 -0.0013 7. (1.97779) BD ( 1) C 3 - C 4 ( 49.64%) 0.7045* C 3 s( 35.91%)p 1.78( 63.98%)d 0.00( 0.11%) 0.0001 0.5991 -0.0113 -0.0008 0.0004 -0.7870 0.0250 -0.0111 -0.0013 -0.1274 -0.0372 -0.0070 -0.0021 -0.0445 0.0010 -0.0009 -0.0002 0.0116 0.0022 0.0035 -0.0000 0.0008 -0.0000 0.0139 0.0105 -0.0257 0.0045 ( 50.36%) 0.7097* C 4 s( 36.10%)p 1.77( 63.79%)d 0.00( 0.10%) 0.0000 0.6006 0.0174 0.0001 -0.0000 0.7776 -0.0094 -0.0092 0.0006 0.1717 -0.0423 0.0022 -0.0012 0.0420 -0.0007 -0.0004 0.0001 0.0000 0.0056 0.0028 0.0005 0.0002 0.0001 0.0161 0.0102 -0.0247 0.0035 8. (1.68125) BD ( 2) C 3 - C 4 ( 49.41%) 0.7029* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0001 -0.0021 -0.0009 -0.0004 -0.0547 0.0001 -0.0008 -0.0008 -0.0110 -0.0001 0.0001 0.0003 0.9980 0.0163 -0.0160 0.0025 0.0005 0.0005 -0.0111 -0.0058 -0.0113 -0.0022 0.0006 0.0001 -0.0024 0.0003 ( 50.59%) 0.7113* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0024 0.0040 -0.0021 -0.0002 -0.0489 0.0012 -0.0004 0.0003 -0.0156 -0.0015 0.0000 -0.0001 0.9983 0.0109 0.0172 0.0022 0.0006 -0.0003 0.0122 0.0074 -0.0080 0.0010 -0.0008 -0.0004 -0.0012 0.0020 9. (1.97921) BD ( 1) C 3 - H 14 ( 60.31%) 0.7766* C 3 s( 28.17%)p 2.55( 71.79%)d 0.00( 0.04%) -0.0004 0.5304 0.0196 0.0010 -0.0001 0.2717 0.0051 -0.0009 -0.0003 0.8020 0.0158 -0.0016 -0.0019 0.0238 0.0002 0.0000 -0.0000 0.0088 0.0067 -0.0001 0.0001 0.0007 0.0006 -0.0137 -0.0080 -0.0066 -0.0044 ( 39.69%) 0.6300* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 0.0009 -0.0062 -0.0197 -0.0006 10. (1.97112) BD ( 1) C 4 - C 5 ( 49.00%) 0.7000* C 4 s( 35.64%)p 1.80( 64.25%)d 0.00( 0.11%) 0.0001 0.5970 0.0022 0.0011 0.0018 -0.2958 0.0240 0.0032 0.0022 -0.7441 -0.0017 0.0124 -0.0017 -0.0248 0.0007 0.0001 0.0002 0.0074 0.0082 0.0021 -0.0008 0.0013 0.0003 -0.0159 -0.0076 -0.0256 0.0031 ( 51.00%) 0.7141* C 5 s( 34.15%)p 1.93( 65.79%)d 0.00( 0.06%) -0.0000 0.5844 0.0026 0.0016 0.0005 0.2508 0.0108 -0.0015 0.0000 0.7710 -0.0084 -0.0069 0.0007 0.0161 0.0000 -0.0005 0.0005 0.0024 0.0105 0.0023 0.0000 -0.0002 0.0007 -0.0020 -0.0140 -0.0153 -0.0069 11. (1.97764) BD ( 1) C 4 - H 13 ( 60.21%) 0.7759* C 4 s( 28.11%)p 2.56( 71.84%)d 0.00( 0.04%) -0.0004 0.5300 -0.0160 -0.0013 -0.0017 -0.5505 -0.0124 0.0013 0.0017 0.6442 0.0043 0.0019 -0.0014 -0.0155 -0.0035 -0.0001 -0.0002 -0.0138 -0.0113 0.0016 -0.0010 -0.0006 0.0001 0.0023 -0.0043 -0.0094 -0.0033 ( 39.79%) 0.6308* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 0.0007 0.0129 -0.0162 -0.0010 12. (1.97040) BD ( 1) C 5 - C 6 ( 51.14%) 0.7151* C 5 s( 34.01%)p 1.94( 65.92%)d 0.00( 0.07%) -0.0000 0.5832 0.0006 -0.0001 0.0004 0.5283 0.0099 -0.0021 0.0002 -0.6149 0.0133 0.0047 -0.0005 0.0406 -0.0001 0.0003 0.0001 -0.0036 -0.0173 0.0017 0.0006 0.0005 -0.0011 -0.0012 -0.0030 -0.0172 -0.0069 ( 48.86%) 0.6990* C 6 s( 35.85%)p 1.79( 64.04%)d 0.00( 0.11%) 0.0001 0.5987 -0.0024 0.0001 0.0018 -0.5479 0.0246 0.0088 0.0015 0.5821 0.0101 -0.0118 0.0027 -0.0225 0.0013 0.0007 -0.0000 -0.0156 -0.0116 0.0024 -0.0005 -0.0009 -0.0005 -0.0068 0.0003 -0.0253 0.0024 13. (1.64626) BD ( 2) C 5 - C 6 ( 49.46%) 0.7033* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0002 -0.0042 0.0018 -0.0020 -0.0002 -0.0673 -0.0014 -0.0010 -0.0002 0.0041 -0.0012 -0.0009 -0.0003 0.9974 0.0033 0.0149 0.0048 0.0003 0.0005 0.0131 0.0101 -0.0014 -0.0066 -0.0011 -0.0005 -0.0031 0.0014 ( 50.54%) 0.7109* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 -0.0041 -0.0027 -0.0010 -0.0004 -0.0535 -0.0006 0.0002 -0.0005 -0.0076 -0.0008 -0.0007 -0.0000 0.9981 0.0116 0.0170 0.0047 -0.0002 -0.0004 -0.0040 -0.0010 0.0168 0.0042 0.0001 -0.0000 -0.0009 0.0003 14. (1.97050) BD ( 1) C 5 - C 8 ( 49.53%) 0.7038* C 5 s( 31.75%)p 2.15( 68.20%)d 0.00( 0.04%) 0.0000 0.5635 -0.0012 -0.0017 -0.0009 -0.8078 -0.0120 0.0067 0.0039 -0.1631 0.0040 0.0015 0.0003 -0.0515 -0.0009 0.0001 -0.0006 0.0026 0.0064 0.0030 0.0015 0.0004 0.0005 0.0003 0.0145 -0.0102 -0.0065 ( 50.47%) 0.7104* C 8 s( 34.74%)p 1.88( 65.17%)d 0.00( 0.09%) -0.0001 0.5894 0.0063 -0.0026 0.0017 0.7671 -0.0103 -0.0084 -0.0038 0.2214 0.0249 -0.0010 0.0025 0.1158 0.0067 -0.0026 -0.0008 0.0135 0.0033 0.0005 0.0018 0.0029 0.0002 0.0149 0.0065 -0.0199 0.0008 15. (1.97845) BD ( 1) C 6 - H 7 ( 60.21%) 0.7760* C 6 s( 28.03%)p 2.57( 71.93%)d 0.00( 0.04%) 0.0004 -0.5291 -0.0170 0.0001 0.0016 0.2739 0.0107 -0.0009 -0.0015 0.8023 0.0082 0.0014 -0.0027 0.0186 0.0014 0.0001 -0.0000 -0.0096 -0.0068 -0.0006 0.0003 -0.0008 -0.0002 0.0081 0.0105 0.0092 0.0036 ( 39.79%) 0.6308* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0015 -0.0008 -0.0068 -0.0199 -0.0002 16. (1.97509) BD ( 1) C 8 - C 9 ( 50.59%) 0.7113* C 8 s( 27.48%)p 2.64( 72.43%)d 0.00( 0.08%) 0.0001 0.5240 0.0175 0.0012 -0.0011 -0.4319 0.0140 0.0070 0.0022 0.4158 0.0075 -0.0085 0.0012 -0.6022 0.0443 -0.0008 -0.0049 -0.0229 -0.0023 0.0039 0.0103 -0.0089 -0.0074 -0.0001 -0.0011 -0.0056 0.0010 ( 49.41%) 0.7029* C 9 s( 30.66%)p 2.25( 69.13%)d 0.01( 0.21%) 0.0001 0.5536 -0.0118 0.0027 0.0003 0.6415 -0.0089 -0.0087 0.0029 -0.5261 0.0138 0.0040 -0.0026 0.0479 0.0166 -0.0087 0.0011 -0.0291 -0.0032 0.0233 -0.0016 -0.0237 0.0032 0.0060 -0.0001 -0.0023 -0.0068 17. (1.52889) BD ( 2) C 8 - C 9 ( 58.76%) 0.7665* C 8 s( 7.73%)p11.90( 92.02%)d 0.03( 0.24%) -0.0013 0.2779 -0.0062 -0.0080 -0.0011 -0.4307 -0.0084 0.0101 0.0054 0.3391 0.0227 -0.0015 0.0000 0.7867 0.0109 0.0095 0.0013 -0.0350 0.0057 -0.0251 0.0016 0.0201 -0.0009 0.0058 -0.0005 -0.0094 -0.0001 ( 41.24%) 0.6422* C 9 s( 5.89%)p15.90( 93.64%)d 0.08( 0.47%) -0.0006 0.2423 -0.0043 -0.0130 -0.0008 -0.1848 -0.0030 -0.0022 0.0007 0.1178 0.0089 0.0106 0.0006 0.9424 -0.0002 -0.0071 -0.0035 -0.0115 0.0094 0.0087 0.0059 -0.0227 -0.0010 0.0001 -0.0014 0.0616 -0.0080 18. (1.95975) BD ( 1) C 8 - H 12 ( 61.87%) 0.7866* C 8 s( 29.87%)p 2.35( 70.08%)d 0.00( 0.05%) 0.0007 -0.5463 0.0132 -0.0043 0.0001 0.1929 0.0028 0.0020 0.0003 0.8129 0.0088 0.0080 0.0019 -0.0520 -0.0010 0.0030 0.0014 -0.0046 -0.0037 0.0013 0.0014 -0.0042 -0.0003 0.0111 0.0120 0.0144 0.0015 ( 38.13%) 0.6175* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0010 -0.0006 -0.0039 -0.0198 -0.0005 19. (1.96951) BD ( 1) C 9 - H 10 ( 61.59%) 0.7848* C 9 s( 32.57%)p 2.07( 67.35%)d 0.00( 0.08%) 0.0004 -0.5707 -0.0053 -0.0017 -0.0003 0.7208 0.0022 0.0049 0.0003 0.3014 0.0164 0.0026 0.0017 0.2500 -0.0142 0.0078 0.0012 -0.0205 -0.0045 -0.0145 -0.0051 -0.0020 -0.0038 -0.0081 -0.0053 0.0020 0.0017 ( 38.41%) 0.6198* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0018 -0.0002 -0.0156 -0.0102 -0.0060 20. (1.97947) BD ( 1) C 9 - H 11 ( 61.40%) 0.7836* C 9 s( 30.69%)p 2.26( 69.22%)d 0.00( 0.08%) -0.0003 0.5540 0.0029 -0.0002 -0.0004 0.1818 0.0162 0.0003 0.0014 0.7854 -0.0018 0.0025 -0.0003 -0.2043 0.0175 -0.0034 0.0004 0.0184 0.0019 0.0002 -0.0027 -0.0078 -0.0055 -0.0152 -0.0071 -0.0089 -0.0024 ( 38.60%) 0.6213* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0028 0.0003 -0.0083 -0.0191 0.0047 21. (1.67322) BD ( 1) H 17 - B 18 ( 51.13%) 0.7150* H 17 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0002 -0.0006 0.0200 -0.0184 0.0009 ( 48.87%) 0.6991* B 18 s( 17.64%)p 4.66( 82.20%)d 0.01( 0.16%) 0.0012 0.4200 -0.0001 0.0010 -0.0011 -0.6190 -0.0086 -0.0034 -0.0009 0.6111 0.0004 0.0044 0.0041 -0.2550 0.0093 0.0063 0.0038 -0.0163 0.0004 0.0229 -0.0000 -0.0250 -0.0045 -0.0042 0.0019 0.0083 0.0110 22. (1.94883) BD ( 1) B 18 - H 19 ( 50.05%) 0.7075* B 18 s( 30.38%)p 2.29( 69.54%)d 0.00( 0.08%) -0.0005 0.5512 0.0034 0.0001 0.0005 0.5356 -0.0147 -0.0048 -0.0014 0.3786 -0.0110 -0.0005 0.0014 0.5143 0.0179 0.0025 0.0021 0.0132 -0.0061 0.0081 -0.0124 0.0130 -0.0084 0.0026 -0.0039 -0.0108 -0.0035 ( 49.95%) 0.7067* H 19 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0002 0.0002 -0.0108 -0.0151 -0.0156 23. (1.96466) BD ( 1) B 18 - H 20 ( 49.63%) 0.7045* B 18 s( 30.77%)p 2.25( 69.16%)d 0.00( 0.08%) -0.0005 0.5546 0.0060 0.0016 0.0012 -0.4018 0.0043 -0.0034 0.0010 -0.6590 0.0118 -0.0001 -0.0028 0.3087 0.0197 0.0046 -0.0013 0.0148 -0.0094 -0.0064 0.0043 -0.0016 0.0122 -0.0055 0.0045 -0.0111 0.0078 ( 50.37%) 0.7097* H 20 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0002 0.0003 0.0160 0.0160 -0.0092 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 0.0002 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 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. (1.99898) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 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. (1.99905) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0004 -0.0000 0.0000 0.0000 0.0000 -0.0000 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. (1.99902) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0007 -0.0000 -0.0000 -0.0000 -0.0006 -0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0011 0.0000 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. (1.99914) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 -0.0000 -0.0000 -0.0004 0.0000 -0.0000 0.0000 0.0002 -0.0000 0.0000 -0.0000 0.0004 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 32. (1.99919) CR ( 1) B 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 -0.0009 0.0000 -0.0000 -0.0000 0.0007 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 33. (0.47276) LP*( 1) B 18 s( 21.17%)p 3.71( 78.63%)d 0.01( 0.20%) 0.0000 0.4595 -0.0229 -0.0051 -0.0024 0.4084 -0.0051 -0.0054 -0.0035 -0.2175 0.0023 -0.0016 -0.0050 -0.7560 -0.0165 0.0107 0.0095 -0.0141 -0.0015 -0.0222 -0.0077 0.0046 0.0031 0.0064 -0.0009 0.0312 0.0153 34. (0.00649) RY*( 1) C 1 s( 0.29%)p99.99( 89.49%)d35.56( 10.23%) -0.0000 0.0220 -0.0334 0.0357 -0.0021 -0.0230 0.5904 0.0656 0.0383 0.0234 -0.7319 -0.0460 -0.0172 -0.0016 0.0356 0.0040 0.0027 0.0994 -0.2948 0.0059 -0.0041 0.0056 -0.0170 0.0219 -0.0539 -0.0401 0.0112 35. (0.00220) RY*( 2) C 1 s( 0.08%)p99.99( 99.64%)d 3.30( 0.28%) -0.0000 -0.0010 0.0268 -0.0061 -0.0090 -0.0369 -0.7443 -0.0819 0.1751 -0.0311 -0.6116 -0.0699 0.1502 -0.0024 -0.0341 -0.0038 0.0106 -0.0155 0.0254 0.0038 0.0024 -0.0001 0.0042 0.0315 -0.0220 0.0174 -0.0074 36. (0.00094) RY*( 3) C 1 s( 0.07%)p99.99( 79.33%)d99.99( 20.60%) -0.0000 0.0014 0.0177 0.0196 0.0002 0.0005 -0.0477 0.0390 -0.0055 0.0007 0.0068 -0.0159 -0.0144 -0.0133 0.8573 -0.2112 0.0968 0.0196 -0.0086 0.2469 -0.1288 -0.3359 0.1095 -0.0125 0.0110 0.0472 -0.0254 37. (0.00075) RY*( 4) C 1 s( 54.81%)p 0.10( 5.49%)d 0.72( 39.70%) -0.0000 0.0093 0.7365 -0.0724 0.0167 -0.0065 -0.0717 -0.0849 0.0412 0.0127 0.0930 -0.0844 -0.1563 0.0009 -0.0219 0.0031 -0.0006 0.4867 -0.3323 -0.0190 0.0143 0.0323 -0.0240 0.0150 0.0766 0.1585 -0.1280 38. (0.00056) RY*( 5) C 1 s( 1.55%)p26.82( 41.51%)d36.79( 56.94%) 0.0000 -0.0021 -0.0842 0.0898 0.0180 0.0027 0.0172 -0.4269 -0.2383 0.0022 -0.0735 -0.3802 -0.1565 0.0005 -0.0011 -0.0310 -0.0164 -0.0706 0.0170 -0.0390 0.0041 -0.0291 -0.0209 -0.3486 0.6603 -0.0555 0.0277 39. (0.00040) RY*( 6) C 1 s( 0.19%)p 5.60( 1.06%)d99.99( 98.75%) -0.0000 0.0009 0.0184 0.0389 0.0069 -0.0007 -0.0014 0.0130 -0.0213 0.0008 -0.0102 -0.0053 -0.0339 -0.0071 0.0496 0.0747 -0.0254 -0.0499 -0.0097 0.5801 0.4841 0.4678 0.4294 -0.0573 0.0229 0.0733 0.0402 40. (0.00018) RY*( 7) C 1 s( 52.12%)p 0.27( 14.17%)d 0.65( 33.71%) -0.0000 -0.0032 0.4762 0.5414 -0.0362 -0.0076 0.1065 -0.0216 0.1696 0.0112 -0.1179 0.1248 -0.2668 0.0000 0.0044 0.0084 0.0143 -0.3055 0.4587 -0.0267 -0.0112 -0.0241 -0.0007 0.0478 -0.0085 -0.1686 0.0328 41. (0.00011) RY*( 8) C 1 s( 18.37%)p 0.22( 4.03%)d 4.22( 77.60%) 0.0000 -0.0221 -0.2049 0.3751 0.0238 0.0183 -0.0752 -0.0979 -0.0810 -0.0231 0.0496 0.0964 0.0727 0.0006 0.0026 -0.0213 -0.0121 0.6399 0.0488 0.0859 -0.0183 0.0366 0.0170 0.1090 -0.0138 -0.5553 0.1853 42. (0.00007) RY*( 9) C 1 s( 27.79%)p 0.95( 26.31%)d 1.65( 45.90%) 43. (0.00005) RY*(10) C 1 s( 5.92%)p15.33( 90.78%)d 0.56( 3.30%) 44. (0.00004) RY*(11) C 1 s( 2.83%)p11.41( 32.30%)d22.93( 64.87%) 45. (0.00002) RY*(12) C 1 s( 6.78%)p 5.94( 40.22%)d 7.82( 53.00%) 46. (0.00000) RY*(13) C 1 s( 97.17%)p 0.02( 1.72%)d 0.01( 1.10%) 47. (0.00001) RY*(14) C 1 s( 1.17%)p53.23( 62.46%)d30.99( 36.36%) 48. (0.00000) RY*(15) C 1 s( 22.70%)p 1.65( 37.52%)d 1.75( 39.78%) 49. (0.00001) RY*(16) C 1 s( 0.43%)p19.23( 8.33%)d99.99( 91.23%) 50. (0.00000) RY*(17) C 1 s( 0.03%)p99.99( 11.59%)d99.99( 88.38%) 51. (0.00000) RY*(18) C 1 s( 0.01%)p99.99( 1.62%)d99.99( 98.37%) 52. (0.00001) RY*(19) C 1 s( 6.91%)p 6.37( 44.02%)d 7.10( 49.06%) 53. (0.00000) RY*(20) C 1 s( 0.38%)p99.99( 98.00%)d 4.29( 1.63%) 54. (0.00000) RY*(21) C 1 s( 0.27%)p99.99( 98.87%)d 3.24( 0.86%) 55. (0.00000) RY*(22) C 1 s( 0.25%)p46.52( 11.69%)d99.99( 88.06%) 56. (0.00634) RY*( 1) C 2 s( 1.06%)p84.50( 89.69%)d 8.71( 9.25%) 0.0000 -0.0207 0.0975 -0.0198 0.0168 0.0296 -0.9239 0.0814 -0.0374 0.0061 -0.1770 0.0183 -0.0062 0.0017 -0.0523 0.0053 -0.0017 0.0250 -0.1113 0.0000 -0.0139 0.0004 -0.0059 0.0570 -0.2709 0.0459 -0.0217 57. (0.00217) RY*( 2) C 2 s( 0.04%)p99.99( 99.48%)d11.23( 0.47%) 0.0000 0.0003 0.0175 0.0103 0.0029 0.0087 0.1830 -0.0213 -0.0447 -0.0485 -0.9413 0.1222 0.2351 0.0004 0.0111 -0.0007 -0.0021 0.0504 -0.0384 -0.0003 -0.0004 0.0040 0.0009 -0.0219 0.0137 0.0041 -0.0044 58. (0.00117) RY*( 3) C 2 s( 0.08%)p99.99( 82.37%)d99.99( 17.55%) -0.0000 0.0008 0.0255 0.0108 0.0020 0.0002 -0.0547 -0.0313 0.0002 0.0003 0.0026 -0.0011 0.0034 -0.0156 0.8781 0.1935 0.1046 -0.0097 0.0026 0.3753 -0.1503 0.0856 -0.0125 -0.0429 0.0233 0.0431 -0.0171 59. (0.00073) RY*( 4) C 2 s( 45.92%)p 0.06( 2.74%)d 1.12( 51.35%) -0.0000 0.0078 0.6695 -0.1026 0.0178 -0.0109 -0.0893 -0.0249 0.1300 -0.0019 -0.0089 0.0013 0.0137 -0.0001 -0.0370 -0.0105 0.0023 -0.2251 0.1646 -0.0474 0.0377 -0.0380 -0.0070 -0.5339 0.3594 0.0888 -0.0920 60. (0.00067) RY*( 5) C 2 s( 0.04%)p99.99( 52.17%)d99.99( 47.79%) -0.0000 -0.0001 -0.0144 0.0148 0.0045 -0.0004 0.0070 -0.1214 0.0435 0.0048 -0.0288 0.6522 -0.2806 -0.0006 0.0030 -0.0036 0.0024 -0.2871 0.5668 0.0150 -0.0079 -0.0452 0.0032 0.1280 -0.2355 0.0023 -0.0003 61. (0.00036) RY*( 6) C 2 s( 0.07%)p 3.83( 0.26%)d99.99( 99.67%) -0.0000 -0.0001 0.0221 -0.0136 -0.0027 -0.0006 0.0032 0.0337 0.0092 -0.0011 -0.0099 -0.0125 -0.0245 0.0080 -0.0213 -0.0038 0.0014 -0.0793 0.0209 -0.1406 -0.1275 0.7254 0.6536 0.0134 -0.0033 -0.0092 -0.0142 62. (0.00018) RY*( 7) C 2 s( 60.50%)p 0.18( 10.96%)d 0.47( 28.54%) -0.0000 0.0005 0.5655 0.5329 -0.0348 -0.0170 0.1952 0.1086 0.2199 -0.0012 0.0664 0.0509 0.0625 -0.0002 0.0061 -0.0005 0.0122 0.1304 -0.1784 0.0191 -0.0232 0.0081 -0.0089 0.2038 -0.4309 -0.0909 -0.0039 63. (0.00013) RY*( 8) C 2 s( 34.94%)p 0.07( 2.58%)d 1.79( 62.48%) 0.0000 -0.0196 -0.2965 0.5075 0.0594 0.0283 -0.0788 0.0501 -0.1152 0.0068 -0.0004 0.0458 0.0203 0.0016 -0.0143 0.0078 -0.0129 -0.2130 -0.0434 0.0194 -0.0254 0.0014 0.0024 -0.5509 -0.0434 -0.4949 0.1621 64. (0.00006) RY*( 9) C 2 s( 0.34%)p99.99( 76.47%)d68.60( 23.19%) 65. (0.00005) RY*(10) C 2 s( 13.46%)p 4.71( 63.33%)d 1.72( 23.21%) 66. (0.00003) RY*(11) C 2 s( 3.25%)p 5.33( 17.32%)d24.42( 79.43%) 67. (0.00000) RY*(12) C 2 s( 0.02%)p99.99( 99.77%)d12.85( 0.21%) 68. (0.00001) RY*(13) C 2 s( 4.75%)p 9.67( 45.90%)d10.40( 49.35%) 69. (0.00001) RY*(14) C 2 s( 4.19%)p 9.25( 38.74%)d13.62( 57.07%) 70. (0.00000) RY*(15) C 2 s( 0.17%)p91.70( 15.35%)d99.99( 84.49%) 71. (0.00000) RY*(16) C 2 s( 0.06%)p35.31( 1.98%)d99.99( 97.96%) 72. (0.00000) RY*(17) C 2 s( 28.30%)p 0.90( 25.51%)d 1.63( 46.18%) 73. (0.00000) RY*(18) C 2 s( 0.01%)p38.65( 0.42%)d99.99( 99.57%) 74. (0.00000) RY*(19) C 2 s( 8.54%)p 8.02( 68.56%)d 2.68( 22.89%) 75. (0.00000) RY*(20) C 2 s( 93.09%)p 0.05( 4.87%)d 0.02( 2.04%) 76. (0.00000) RY*(21) C 2 s( 0.02%)p99.99( 99.87%)d 5.79( 0.11%) 77. (0.00000) RY*(22) C 2 s( 1.29%)p 1.40( 1.80%)d75.24( 96.91%) 78. (0.00664) RY*( 1) C 3 s( 0.29%)p99.99( 89.77%)d34.73( 9.95%) -0.0000 0.0222 -0.0340 0.0347 -0.0032 -0.0140 0.2565 0.0482 0.0343 -0.0303 0.9074 0.0496 0.0291 -0.0016 0.0231 0.0011 -0.0009 -0.0502 0.1706 0.0080 -0.0155 -0.0027 0.0112 0.0892 -0.2393 -0.0442 0.0150 79. (0.00218) RY*( 2) C 3 s( 0.44%)p99.99( 99.32%)d 0.56( 0.24%) -0.0000 -0.0008 0.0656 -0.0050 -0.0047 -0.0449 -0.9221 -0.1220 0.2130 0.0149 0.2695 0.0383 -0.0711 -0.0013 -0.0329 -0.0034 0.0136 0.0268 -0.0247 0.0037 0.0131 0.0001 -0.0042 0.0148 0.0026 0.0238 -0.0113 80. (0.00094) RY*( 3) C 3 s( 0.32%)p99.99( 78.14%)d67.87( 21.54%) -0.0000 0.0013 0.0552 0.0079 0.0076 0.0010 -0.0347 0.0398 -0.0021 -0.0014 -0.0180 0.0095 0.0139 -0.0111 0.8522 -0.2148 0.0747 -0.0294 0.0222 0.2169 0.0046 0.3638 -0.1806 0.0089 -0.0082 0.0414 -0.0113 81. (0.00074) RY*( 4) C 3 s( 55.76%)p 0.10( 5.61%)d 0.69( 38.63%) -0.0000 0.0085 0.7416 -0.0851 0.0155 -0.0009 0.0072 -0.0867 -0.0234 -0.0144 -0.1169 0.0285 0.1745 0.0019 -0.0518 0.0101 -0.0096 -0.3366 0.2796 0.0066 0.0101 -0.0519 0.0266 0.3610 -0.1755 0.1378 -0.1055 82. (0.00057) RY*( 5) C 3 s( 1.53%)p25.88( 39.60%)d38.48( 58.87%) -0.0000 -0.0028 -0.0510 0.1115 0.0159 0.0032 -0.0009 -0.5265 -0.2775 -0.0017 0.0780 0.1689 0.0694 -0.0030 0.0338 -0.0342 -0.0088 -0.2126 0.4379 -0.1198 -0.0810 0.0424 0.0533 -0.2875 0.4870 -0.0758 0.0256 83. (0.00040) RY*( 6) C 3 s( 1.13%)p 2.31( 2.62%)d85.08( 96.25%) -0.0000 0.0015 0.0280 0.0997 0.0242 -0.0013 0.0164 -0.0000 -0.0263 -0.0028 0.0295 0.0468 0.0151 0.0092 -0.1076 -0.0302 -0.0966 0.0006 0.0812 0.6983 0.5582 -0.2793 -0.1948 -0.1399 0.1110 0.0859 0.0395 84. (0.00017) RY*( 7) C 3 s( 50.60%)p 0.27( 13.79%)d 0.70( 35.61%) -0.0000 0.0002 0.4788 0.5238 -0.0492 -0.0021 0.1060 -0.0087 0.1954 -0.0157 0.1347 -0.0858 0.2435 0.0002 0.0286 0.0357 0.0352 0.2508 -0.3771 -0.1134 0.0107 0.0139 0.0095 -0.2057 0.2918 -0.1013 -0.0059 85. (0.00012) RY*( 8) C 3 s( 17.12%)p 0.27( 4.58%)d 4.57( 78.30%) 0.0000 -0.0238 -0.1754 0.3739 -0.0076 0.0088 -0.0356 -0.0983 0.0143 0.0273 -0.0691 -0.1487 -0.0765 -0.0000 0.0148 0.0136 0.0256 -0.3659 -0.1029 0.0985 0.0383 -0.0288 -0.0128 0.4847 0.0226 -0.5939 0.1955 86. (0.00006) RY*( 9) C 3 s( 38.05%)p 0.83( 31.75%)d 0.79( 30.20%) 87. (0.00004) RY*(10) C 3 s( 0.15%)p99.99( 75.04%)d99.99( 24.81%) 88. (0.00003) RY*(11) C 3 s( 1.91%)p20.45( 39.12%)d30.82( 58.97%) 89. (0.00003) RY*(12) C 3 s( 9.06%)p 5.27( 47.77%)d 4.77( 43.17%) 90. (0.00000) RY*(13) C 3 s( 11.78%)p 6.51( 76.65%)d 0.98( 11.56%) 91. (0.00001) RY*(14) C 3 s( 10.06%)p 3.26( 32.79%)d 5.68( 57.15%) 92. (0.00000) RY*(15) C 3 s( 91.17%)p 0.05( 4.44%)d 0.05( 4.38%) 93. (0.00001) RY*(16) C 3 s( 1.74%)p 4.98( 8.65%)d51.63( 89.61%) 94. (0.00000) RY*(17) C 3 s( 0.16%)p99.99( 17.54%)d99.99( 82.30%) 95. (0.00000) RY*(18) C 3 s( 0.08%)p33.91( 2.61%)d99.99( 97.31%) 96. (0.00001) RY*(19) C 3 s( 4.76%)p 7.09( 33.77%)d12.91( 61.47%) 97. (0.00000) RY*(20) C 3 s( 0.22%)p99.99( 95.77%)d18.01( 4.01%) 98. (0.00001) RY*(21) C 3 s( 0.39%)p99.99( 97.62%)d 5.09( 1.99%) 99. (0.00000) RY*(22) C 3 s( 3.42%)p 0.94( 3.23%)d27.32( 93.35%) 100. (0.00568) RY*( 1) C 4 s( 0.12%)p99.99( 91.18%)d74.14( 8.70%) 0.0000 -0.0184 -0.0110 0.0240 0.0116 -0.0199 0.6608 0.0250 0.0085 0.0188 -0.6786 0.0895 -0.0343 -0.0031 0.0635 0.0080 0.0007 -0.0747 0.2824 -0.0077 0.0067 -0.0002 0.0122 0.0218 0.0010 0.0297 -0.0066 101. (0.00224) RY*( 2) C 4 s( 0.21%)p99.99( 95.52%)d20.49( 4.27%) 0.0000 0.0145 -0.0127 0.0366 -0.0193 0.0249 0.7089 -0.0767 -0.1500 0.0203 0.6324 -0.0674 -0.0880 0.0009 0.1049 -0.0070 -0.0068 0.1458 -0.1086 -0.0131 0.0004 0.0052 -0.0102 0.0931 0.0170 -0.0199 0.0026 102. (0.00089) RY*( 3) C 4 s( 8.36%)p 7.64( 63.93%)d 3.31( 27.71%) 0.0000 -0.0027 0.2881 0.0021 -0.0245 -0.0001 0.0848 -0.0268 -0.0008 0.0023 0.1390 0.0973 -0.0723 0.0071 -0.7431 -0.2012 -0.0685 -0.2837 0.2170 0.1988 -0.1382 -0.2979 0.0412 -0.0139 -0.0110 -0.0082 0.0085 103. (0.00087) RY*( 4) C 4 s( 37.28%)p 0.65( 24.21%)d 1.03( 38.51%) 0.0000 -0.0026 0.6081 -0.0310 -0.0445 -0.0087 -0.0473 -0.0640 0.0692 0.0043 0.1627 0.0372 -0.0851 -0.0071 0.4260 0.1100 0.0469 -0.4975 0.2902 -0.1169 0.0578 0.1273 -0.0193 -0.0593 0.0633 -0.0805 0.0765 104. (0.00054) RY*( 5) C 4 s( 7.33%)p 5.82( 42.62%)d 6.83( 50.05%) 0.0000 -0.0013 0.2494 -0.1042 0.0134 -0.0134 0.0932 -0.4425 0.2806 0.0035 -0.1154 -0.2654 0.2206 -0.0023 -0.0547 -0.0857 -0.0076 0.1816 -0.2498 0.1127 0.0490 0.0091 0.0520 -0.3374 0.5215 0.0030 0.0381 105. (0.00040) RY*( 6) C 4 s( 0.92%)p10.34( 9.47%)d97.85( 89.61%) 0.0000 -0.0021 0.0932 -0.0202 -0.0073 -0.0049 -0.0076 0.0612 0.0639 0.0011 -0.0423 -0.0121 0.0490 0.0076 0.1411 -0.2192 0.1200 0.1163 -0.0511 -0.5033 -0.5072 -0.4825 -0.3451 0.0338 0.0729 -0.1028 -0.0210 106. (0.00027) RY*( 7) C 4 s( 25.59%)p 1.67( 42.63%)d 1.24( 31.79%) -0.0000 0.0043 0.1905 0.4681 0.0215 -0.0124 -0.0774 -0.5842 -0.0008 -0.0085 -0.0951 0.1510 -0.1219 0.0024 0.0556 -0.1702 0.0048 0.0814 -0.1405 -0.0492 0.0379 -0.0179 0.0356 0.3413 -0.2563 0.2867 -0.1472 107. (0.00021) RY*( 8) C 4 s( 34.05%)p 0.52( 17.62%)d 1.42( 48.32%) 0.0000 -0.0131 0.5770 -0.0823 -0.0256 -0.0194 0.0221 0.2724 0.0213 0.0093 -0.1291 0.0662 -0.0196 -0.0052 -0.1792 0.2138 -0.0365 0.4738 -0.2154 -0.0277 0.1120 0.1352 -0.0530 0.2801 -0.1429 -0.2563 0.1157 108. (0.00015) RY*( 9) C 4 s( 2.40%)p21.58( 51.72%)d19.15( 45.89%) -0.0000 0.0068 -0.1044 0.1139 0.0059 0.0073 0.0582 -0.1442 0.0916 -0.0011 0.0559 0.0584 0.1662 0.0007 -0.3449 0.5746 -0.0346 -0.1211 0.0059 -0.5788 0.2386 0.0146 -0.1564 -0.1064 0.0170 0.1181 -0.0440 109. (0.00015) RY*(10) C 4 s( 41.47%)p 0.55( 23.01%)d 0.86( 35.51%) 0.0000 -0.0132 -0.0216 0.6327 -0.1175 0.0028 -0.0137 0.0678 0.0155 0.0172 0.0857 0.2872 0.3598 0.0007 0.0506 -0.0545 -0.0034 0.1987 0.2408 0.0773 -0.0116 0.0184 0.0567 -0.2946 0.0296 -0.3882 0.0985 110. (0.00009) RY*(11) C 4 s( 5.40%)p 6.46( 34.84%)d11.07( 59.76%) 111. (0.00006) RY*(12) C 4 s( 24.38%)p 2.38( 57.98%)d 0.72( 17.65%) 112. (0.00003) RY*(13) C 4 s( 0.98%)p45.26( 44.38%)d55.72( 54.64%) 113. (0.00003) RY*(14) C 4 s( 6.02%)p 6.55( 39.41%)d 9.07( 54.57%) 114. (0.00000) RY*(15) C 4 s( 90.58%)p 0.08( 7.33%)d 0.02( 2.09%) 115. (0.00001) RY*(16) C 4 s( 3.29%)p22.52( 74.09%)d 6.87( 22.62%) 116. (0.00000) RY*(17) C 4 s( 0.82%)p 6.14( 5.04%)d99.99( 94.14%) 117. (0.00001) RY*(18) C 4 s( 1.24%)p24.23( 29.93%)d55.74( 68.84%) 118. (0.00000) RY*(19) C 4 s( 0.32%)p99.99( 97.40%)d 7.22( 2.29%) 119. (0.00001) RY*(20) C 4 s( 7.41%)p 5.69( 42.16%)d 6.80( 50.42%) 120. (0.00000) RY*(21) C 4 s( 1.44%)p 2.73( 3.93%)d65.79( 94.63%) 121. (0.00000) RY*(22) C 4 s( 0.56%)p 3.07( 1.73%)d99.99( 97.71%) 122. (0.00771) RY*( 1) C 5 s( 1.42%)p65.00( 92.51%)d 4.26( 6.06%) 0.0000 0.0018 0.1181 -0.0123 -0.0110 0.0185 -0.9342 -0.0372 -0.0335 0.0060 0.2006 -0.0330 -0.0085 -0.0000 -0.0896 -0.0103 -0.0032 -0.1256 0.1324 0.0050 0.0017 -0.0087 0.0092 -0.0442 0.1253 -0.0972 0.0039 123. (0.00602) RY*( 2) C 5 s( 0.70%)p99.99( 89.03%)d14.68( 10.27%) 0.0000 0.0019 0.0805 -0.0222 0.0046 0.0065 -0.1925 0.0178 0.0119 -0.0107 -0.9196 0.0431 0.0307 -0.0021 0.0640 -0.0010 -0.0045 0.1920 -0.0796 0.0128 0.0182 0.0089 0.0032 -0.1323 0.1461 -0.1419 -0.0022 124. (0.00217) RY*( 3) C 5 s( 0.05%)p99.99( 88.19%)d99.99( 11.76%) -0.0000 -0.0002 0.0219 0.0045 0.0018 -0.0010 0.0603 -0.0173 0.0150 0.0006 -0.0559 0.0702 0.0070 0.0066 -0.9278 0.0837 -0.0429 0.0805 -0.0436 -0.1459 -0.2731 0.0904 -0.0455 0.0240 0.0330 -0.0022 -0.0377 125. (0.00152) RY*( 4) C 5 s( 5.64%)p 4.10( 23.14%)d12.63( 71.22%) -0.0000 0.0028 0.2132 0.1022 -0.0216 -0.0028 0.0292 -0.1161 0.0158 -0.0106 -0.2461 -0.3298 0.2120 0.0006 -0.0420 -0.0197 0.0172 -0.4945 0.1924 0.0130 -0.0258 -0.0174 0.0522 0.6292 -0.1731 0.0302 0.0023 126. (0.00096) RY*( 5) C 5 s( 4.63%)p 2.08( 9.62%)d18.52( 85.75%) -0.0000 -0.0056 0.1901 -0.1000 -0.0118 -0.0009 -0.0812 -0.1691 0.1498 0.0022 0.1221 0.0766 -0.1113 -0.0021 0.0706 0.0052 0.0178 0.6534 -0.1378 0.0554 -0.0020 0.0237 -0.0116 0.5885 -0.1032 -0.2244 0.0231 127. (0.00050) RY*( 6) C 5 s( 2.91%)p 1.53( 4.47%)d31.81( 92.62%) -0.0000 0.0042 -0.0106 0.1693 0.0182 0.0012 -0.0360 -0.0950 -0.0017 -0.0004 -0.0337 0.1083 0.0680 -0.0120 -0.0534 0.1155 0.0228 0.0196 0.0493 0.2431 0.2049 -0.1573 -0.8714 0.0310 -0.0455 0.1873 0.0094 128. (0.00041) RY*( 7) C 5 s( 41.99%)p 0.46( 19.45%)d 0.92( 38.56%) -0.0000 -0.0009 0.6474 0.0093 0.0269 -0.0040 0.1096 -0.0252 -0.0479 0.0066 0.0656 0.2452 -0.0904 0.0008 0.1791 0.2583 0.0900 -0.1814 -0.1212 -0.4857 -0.1643 -0.0420 -0.1686 -0.0609 0.1832 -0.0872 0.0052 129. (0.00038) RY*( 8) C 5 s( 28.27%)p 0.57( 16.01%)d 1.97( 55.72%) -0.0000 -0.0078 0.5300 -0.0418 -0.0015 -0.0041 0.1526 -0.1135 -0.0888 0.0016 0.0568 0.1061 -0.0935 -0.0066 -0.1561 -0.2424 -0.0982 -0.1207 -0.0330 0.6430 0.1866 0.1017 0.1254 -0.1778 0.0617 -0.1686 0.0585 130. (0.00029) RY*( 9) C 5 s( 21.60%)p 0.60( 12.88%)d 3.03( 65.52%) 0.0000 0.0193 0.1529 0.4350 0.0549 0.0020 -0.1045 -0.2107 0.0874 0.0017 -0.0429 0.1917 -0.0232 0.0071 -0.0023 -0.1581 -0.0408 0.1267 -0.1276 -0.0879 0.1272 0.1030 0.2515 0.0255 0.0073 0.7230 0.0396 131. (0.00012) RY*(10) C 5 s( 48.86%)p 0.36( 17.60%)d 0.69( 33.55%) -0.0000 -0.0121 -0.1114 0.6763 -0.1367 -0.0109 0.0067 -0.2539 -0.0964 -0.0038 -0.0111 -0.0600 -0.3132 0.0001 -0.0026 -0.0086 0.0103 -0.0396 -0.0410 -0.1073 0.0456 0.0643 0.0041 -0.1225 -0.2869 -0.4478 -0.1289 132. (0.00012) RY*(11) C 5 s( 10.29%)p 4.12( 42.38%)d 4.60( 47.33%) -0.0000 -0.0021 0.3016 0.0861 0.0669 0.0058 0.0855 0.1312 0.3413 -0.0140 0.0365 -0.5133 -0.0347 -0.0024 -0.0826 0.0964 -0.0189 0.3019 0.4681 -0.1355 0.2528 -0.1228 0.0214 -0.2496 -0.0095 0.0356 -0.0407 133. (0.00006) RY*(12) C 5 s( 0.69%)p65.27( 45.22%)d78.06( 54.08%) 134. (0.00007) RY*(13) C 5 s( 5.88%)p 4.11( 24.18%)d11.89( 69.94%) 135. (0.00006) RY*(14) C 5 s( 5.78%)p11.38( 65.84%)d 4.91( 28.37%) 136. (0.00003) RY*(15) C 5 s( 2.12%)p32.81( 69.66%)d13.29( 28.22%) 137. (0.00003) RY*(16) C 5 s( 12.67%)p 3.62( 45.84%)d 3.28( 41.49%) 138. (0.00002) RY*(17) C 5 s( 3.26%)p16.71( 54.45%)d12.98( 42.29%) 139. (0.00000) RY*(18) C 5 s( 2.06%)p34.53( 71.26%)d12.92( 26.67%) 140. (0.00000) RY*(19) C 5 s( 0.04%)p99.99( 97.03%)d69.69( 2.93%) 141. (0.00000) RY*(20) C 5 s( 95.07%)p 0.04( 4.00%)d 0.01( 0.93%) 142. (0.00000) RY*(21) C 5 s( 0.48%)p 8.59( 4.16%)d99.99( 95.36%) 143. (0.00000) RY*(22) C 5 s( 5.66%)p 0.56( 3.19%)d16.12( 91.15%) 144. (0.00609) RY*( 1) C 6 s( 0.06%)p99.99( 91.13%)d99.99( 8.81%) -0.0000 0.0191 -0.0021 -0.0120 -0.0075 0.0094 -0.4313 -0.0477 0.0153 0.0267 -0.8453 0.0728 -0.0167 0.0005 -0.0432 -0.0008 -0.0003 -0.0730 0.2003 0.0051 -0.0137 -0.0054 0.0141 0.0530 -0.1981 -0.0118 -0.0055 145. (0.00205) RY*( 2) C 6 s( 0.16%)p99.99( 95.99%)d24.35( 3.85%) 0.0000 0.0128 0.0271 0.0186 -0.0184 0.0329 0.8598 -0.1742 -0.1604 -0.0106 -0.3924 0.0501 -0.0142 0.0011 0.0813 -0.0019 -0.0061 -0.0907 0.1222 0.0000 -0.0017 -0.0067 0.0090 0.0747 0.0164 -0.0891 0.0381 146. (0.00105) RY*( 3) C 6 s( 29.90%)p 0.52( 15.56%)d 1.82( 54.54%) -0.0000 0.0012 0.5420 0.0540 0.0483 0.0014 -0.0689 -0.0856 -0.0122 0.0059 0.2047 -0.0389 -0.0379 0.0003 0.3103 0.0447 0.0146 -0.3392 0.2332 0.0495 0.0654 -0.1669 0.0322 0.4931 -0.2988 0.0694 -0.0555 147. (0.00092) RY*( 4) C 6 s( 4.32%)p16.40( 70.81%)d 5.76( 24.87%) -0.0000 0.0004 0.2073 0.0089 0.0123 0.0016 0.0648 -0.0155 -0.0263 0.0023 0.0679 -0.0616 0.0098 0.0085 -0.7990 -0.2279 -0.0639 -0.1330 0.0743 0.0628 -0.1250 0.3736 -0.0859 0.2070 -0.1082 0.0465 -0.0474 148. (0.00055) RY*( 5) C 6 s( 23.43%)p 1.98( 46.48%)d 1.28( 30.10%) -0.0000 0.0085 0.4836 0.0004 0.0176 0.0237 0.0643 0.5601 -0.3189 0.0090 -0.1752 0.0629 0.0082 0.0012 -0.0049 0.0949 -0.0286 0.2351 -0.4670 -0.0283 -0.0048 -0.0261 0.0009 -0.0685 -0.1103 0.0697 -0.0659 149. (0.00042) RY*( 6) C 6 s( 2.04%)p 6.99( 14.27%)d40.98( 83.69%) -0.0000 0.0033 0.1187 -0.0779 0.0162 0.0042 0.0248 -0.0283 0.0871 0.0027 0.0034 0.2020 -0.1066 0.0088 -0.1873 0.1441 -0.1599 -0.0503 0.0634 0.6729 0.4929 -0.2258 -0.1164 -0.2380 0.0664 0.0778 0.0537 150. (0.00034) RY*( 7) C 6 s( 14.26%)p 2.66( 37.97%)d 3.35( 47.77%) -0.0000 0.0073 0.2872 -0.2448 -0.0123 0.0135 0.0263 0.1299 0.2265 0.0046 0.0461 0.3948 -0.3851 -0.0020 0.0022 0.0242 0.0610 -0.2999 0.2240 -0.2949 -0.1986 0.0823 0.0655 -0.4184 0.1573 0.0018 -0.0173 151. (0.00019) RY*( 8) C 6 s( 22.13%)p 1.60( 35.41%)d 1.92( 42.46%) 0.0000 -0.0167 -0.2217 0.4057 -0.0852 0.0059 0.0165 0.4451 0.1252 -0.0192 -0.0172 -0.1393 -0.3443 -0.0001 0.0123 -0.0332 0.0137 -0.3867 -0.1078 0.1107 0.0501 0.0202 -0.0611 0.0959 -0.0306 -0.4616 0.1460 152. (0.00015) RY*( 9) C 6 s( 0.87%)p74.02( 64.51%)d39.73( 34.62%) -0.0000 0.0061 0.0578 0.0675 0.0281 0.0036 -0.0082 0.0131 -0.0058 0.0040 -0.0337 0.0127 -0.0654 0.0064 0.3586 -0.7032 0.1264 0.0333 -0.0206 0.3787 -0.1945 0.2213 -0.2337 -0.1473 0.0079 0.1770 -0.0820 153. (0.00007) RY*(10) C 6 s( 33.01%)p 1.53( 50.37%)d 0.50( 16.63%) 154. (0.00006) RY*(11) C 6 s( 30.58%)p 0.62( 18.96%)d 1.65( 50.46%) 155. (0.00003) RY*(12) C 6 s( 21.81%)p 1.62( 35.35%)d 1.96( 42.84%) 156. (0.00003) RY*(13) C 6 s( 3.67%)p 5.92( 21.73%)d20.33( 74.60%) 157. (0.00002) RY*(14) C 6 s( 8.51%)p 8.57( 72.96%)d 2.18( 18.53%) 158. (0.00000) RY*(15) C 6 s( 0.19%)p99.99( 97.63%)d11.25( 2.18%) 159. (0.00000) RY*(16) C 6 s( 1.43%)p16.08( 23.05%)d52.66( 75.51%) 160. (0.00001) RY*(17) C 6 s( 1.79%)p12.51( 22.39%)d42.36( 75.82%) 161. (0.00000) RY*(18) C 6 s( 0.39%)p 8.96( 3.54%)d99.99( 96.07%) 162. (0.00001) RY*(19) C 6 s( 6.50%)p 7.04( 45.80%)d 7.34( 47.69%) 163. (0.00000) RY*(20) C 6 s( 4.73%)p 5.50( 26.02%)d14.63( 69.24%) 164. (0.00000) RY*(21) C 6 s( 89.41%)p 0.09( 8.47%)d 0.02( 2.13%) 165. (0.00000) RY*(22) C 6 s( 0.95%)p 1.84( 1.74%)d99.99( 97.31%) 166. (0.00079) RY*( 1) H 7 s( 99.73%)p 0.00( 0.27%) -0.0008 0.9987 0.0034 -0.0372 -0.0236 0.0267 167. (0.00020) RY*( 2) H 7 s( 0.10%)p99.99( 99.90%) 0.0002 0.0288 0.0139 0.0752 -0.0255 -0.9963 168. (0.00015) RY*( 3) H 7 s( 80.22%)p 0.25( 19.78%) 0.0085 -0.0167 0.8955 -0.0795 -0.4373 0.0172 169. (0.00005) RY*( 4) H 7 s( 19.37%)p 4.16( 80.63%) 170. (0.00005) RY*( 5) H 7 s( 0.61%)p99.99( 99.39%) 171. (0.00778) RY*( 1) C 8 s( 1.42%)p66.01( 93.43%)d 3.65( 5.16%) -0.0000 -0.0203 0.1084 0.0444 -0.0039 -0.0119 -0.1700 -0.0540 0.0401 -0.0249 0.9458 -0.0132 0.0312 -0.0130 0.0620 -0.0178 0.0086 0.0777 -0.1010 -0.0517 0.0457 -0.0366 0.0143 -0.0223 0.1639 0.0001 0.0411 172. (0.00277) RY*( 2) C 8 s( 6.61%)p12.15( 80.32%)d 1.98( 13.08%) 0.0000 -0.0050 0.2538 -0.0389 0.0106 0.0123 0.8747 0.0046 -0.0188 -0.0156 0.0782 -0.0848 0.1001 0.0155 0.0931 0.0368 -0.0612 -0.0849 0.0730 -0.1200 0.0852 -0.0300 0.1066 -0.0881 0.2652 -0.0057 -0.0788 173. (0.00098) RY*( 3) C 8 s( 9.68%)p 6.77( 65.54%)d 2.56( 24.78%) -0.0000 0.0143 0.3021 -0.0729 0.0019 -0.0016 -0.0411 0.1790 0.0685 0.0028 0.0668 0.0393 -0.0566 -0.0209 -0.7751 0.0810 0.0004 -0.3383 -0.0993 -0.0109 -0.0474 0.1489 0.0432 0.0010 -0.0415 -0.1376 -0.2766 174. (0.00079) RY*( 4) C 8 s( 8.96%)p 4.19( 37.54%)d 5.97( 53.50%) -0.0000 -0.0293 0.2934 -0.0515 -0.0065 0.0228 -0.1185 0.3838 -0.0699 -0.0272 -0.0004 -0.1291 0.0988 -0.0086 0.4177 0.0809 -0.0198 -0.3248 -0.0227 -0.3855 -0.2480 0.0196 -0.0845 0.3107 -0.2050 -0.2689 0.0220 175. (0.00049) RY*( 5) C 8 s( 18.17%)p 1.98( 35.99%)d 2.52( 45.83%) 0.0000 0.0008 0.3931 -0.1647 -0.0107 0.0028 -0.0937 0.2131 -0.1246 -0.0076 -0.0459 -0.0842 0.1381 0.0228 0.1455 0.4755 -0.1188 0.0735 -0.1969 0.5312 0.2342 -0.0849 -0.0709 -0.1772 -0.0867 0.1418 0.0766 176. (0.00038) RY*( 6) C 8 s( 16.06%)p 1.67( 26.79%)d 3.56( 57.14%) 0.0000 0.0074 0.3630 -0.1688 0.0179 0.0029 -0.1960 -0.0236 0.1979 0.0018 -0.1510 0.3476 0.0464 0.0004 0.1378 -0.1319 -0.0872 0.1771 -0.0888 -0.3696 -0.1384 0.1529 0.0216 -0.5435 0.1404 0.1730 -0.0871 177. (0.00032) RY*( 7) C 8 s( 22.21%)p 0.82( 18.29%)d 2.68( 59.50%) 0.0000 0.0068 0.3905 0.2621 -0.0284 -0.0300 -0.0556 -0.3149 0.0060 0.0056 -0.1328 0.1009 -0.0052 0.0121 -0.0753 0.2134 0.0228 0.4759 -0.0460 -0.0544 -0.1653 -0.2688 0.0961 0.4121 0.1387 -0.1926 -0.1686 178. (0.00028) RY*( 8) C 8 s( 6.39%)p 6.54( 41.78%)d 8.12( 51.84%) -0.0000 -0.0078 0.1812 -0.1751 0.0175 0.0095 -0.2306 -0.3685 0.2856 -0.0138 -0.0750 -0.1567 0.1156 0.0019 0.1051 0.0060 0.3038 -0.4474 0.3795 0.0789 0.1502 -0.3078 0.0360 -0.0265 0.2088 0.0234 -0.0676 179. (0.00018) RY*( 9) C 8 s( 21.24%)p 1.86( 39.44%)d 1.85( 39.32%) 0.0000 0.0087 0.1059 0.4454 0.0525 0.0073 -0.0724 -0.0400 0.1481 0.0025 -0.0252 -0.4838 0.1527 0.0037 -0.0629 -0.0225 -0.3211 -0.0392 0.0646 -0.1307 -0.0533 0.0846 0.0230 0.0411 -0.1174 0.5785 -0.0986 180. (0.00012) RY*(10) C 8 s( 16.94%)p 2.12( 35.96%)d 2.78( 47.10%) 0.0000 -0.0144 0.3512 0.1984 -0.0806 -0.0056 -0.1027 -0.1444 -0.1597 -0.0041 -0.1041 -0.1280 -0.0699 0.0077 0.0623 -0.4957 -0.1447 -0.0430 -0.0226 0.1851 0.3446 0.4005 -0.0304 0.0538 0.1477 -0.3019 0.1960 181. (0.00009) RY*(11) C 8 s( 27.55%)p 1.16( 31.85%)d 1.47( 40.60%) 182. (0.00007) RY*(12) C 8 s( 6.69%)p 7.74( 51.74%)d 6.22( 41.57%) 183. (0.00003) RY*(13) C 8 s( 1.69%)p16.93( 28.60%)d41.27( 69.71%) 184. (0.00002) RY*(14) C 8 s( 8.24%)p 3.11( 25.59%)d 8.03( 66.17%) 185. (0.00000) RY*(15) C 8 s( 97.51%)p 0.01( 1.41%)d 0.01( 1.09%) 186. (0.00000) RY*(16) C 8 s( 2.75%)p 2.22( 6.12%)d33.10( 91.13%) 187. (0.00001) RY*(17) C 8 s( 0.95%)p48.67( 46.29%)d55.48( 52.76%) 188. (0.00001) RY*(18) C 8 s( 7.99%)p 6.25( 49.92%)d 5.27( 42.09%) 189. (0.00001) RY*(19) C 8 s( 2.60%)p27.48( 71.46%)d 9.98( 25.94%) 190. (0.00001) RY*(20) C 8 s( 8.80%)p 1.13( 9.93%)d 9.24( 81.28%) 191. (0.00000) RY*(21) C 8 s( 1.40%)p57.64( 80.54%)d12.93( 18.06%) 192. (0.00001) RY*(22) C 8 s( 6.34%)p 3.43( 21.77%)d11.33( 71.89%) 193. (0.00277) RY*( 1) C 9 s( 2.27%)p23.36( 53.13%)d19.61( 44.59%) 0.0000 0.0089 0.1441 -0.0423 0.0105 -0.0093 0.3652 0.0555 0.0639 -0.0109 0.3094 -0.0989 0.0165 0.0314 0.5125 0.1455 0.0058 -0.1234 -0.1271 -0.3766 -0.1247 0.3453 -0.0513 0.0961 -0.1450 -0.3200 0.0514 194. (0.00255) RY*( 2) C 9 s( 0.30%)p99.99( 76.58%)d78.29( 23.13%) 0.0000 0.0048 0.0202 0.0494 -0.0090 0.0073 -0.6224 -0.0391 -0.0098 0.0120 -0.5058 -0.0238 -0.0866 0.0228 0.3341 0.0012 -0.0231 -0.1351 -0.0370 -0.1890 0.0170 0.2788 0.0999 0.0079 0.2232 -0.1902 0.0431 195. (0.00111) RY*( 3) C 9 s( 10.14%)p 8.33( 84.44%)d 0.54( 5.43%) -0.0000 -0.0137 0.3176 0.0143 -0.0092 0.0148 0.5405 -0.0467 -0.1399 -0.0130 -0.6663 0.0482 0.1296 0.0083 0.2152 -0.0707 -0.1248 0.0136 0.0736 0.1528 -0.0538 -0.0946 0.0283 -0.0950 -0.0158 0.0584 -0.0012 196. (0.00030) RY*( 4) C 9 s( 7.12%)p 6.56( 46.70%)d 6.49( 46.18%) -0.0000 -0.0219 0.2011 -0.1727 -0.0204 -0.0057 -0.3126 0.2727 -0.2659 0.0091 0.1520 -0.0512 0.2174 -0.0007 0.3751 -0.0230 0.0990 0.0756 -0.0269 0.5426 -0.1299 -0.1549 -0.0525 0.1341 -0.2846 -0.0959 -0.0961 197. (0.00025) RY*( 5) C 9 s( 13.11%)p 2.94( 38.59%)d 3.68( 48.30%) -0.0000 -0.0230 -0.1476 0.3240 -0.0618 -0.0211 -0.0571 -0.3927 0.0396 0.0097 0.1528 -0.0596 0.2134 -0.0078 0.3333 -0.1906 -0.0801 -0.1928 0.1250 -0.1455 -0.0120 -0.6186 0.0548 -0.0544 0.0519 -0.1323 -0.0105 198. (0.00021) RY*( 6) C 9 s( 45.58%)p 0.26( 11.87%)d 0.93( 42.55%) 0.0000 0.0020 0.2355 0.6327 -0.0038 0.0112 -0.0764 0.1146 0.1757 0.0013 -0.0499 -0.0864 -0.1184 0.0027 -0.0557 -0.1947 -0.0612 0.2169 -0.0351 -0.0963 -0.1611 0.0593 0.0345 0.4491 -0.2979 0.2100 -0.0522 199. (0.00012) RY*( 7) C 9 s( 13.97%)p 2.38( 33.23%)d 3.78( 52.79%) 0.0000 0.0080 -0.0135 0.3691 -0.0574 -0.0102 -0.0286 -0.2663 0.0824 0.0053 -0.0030 -0.2496 0.0547 0.0181 -0.1732 0.3871 -0.0908 -0.2071 -0.0134 0.4099 -0.2882 0.2288 -0.1329 -0.3014 -0.1219 -0.1671 0.1738 200. (0.00009) RY*( 8) C 9 s( 7.45%)p 5.50( 41.01%)d 6.91( 51.53%) 201. (0.00007) RY*( 9) C 9 s( 11.65%)p 2.60( 30.31%)d 4.98( 58.05%) 202. (0.00004) RY*(10) C 9 s( 5.14%)p11.17( 57.39%)d 7.29( 37.47%) 203. (0.00003) RY*(11) C 9 s( 10.06%)p 4.73( 47.57%)d 4.21( 42.37%) 204. (0.00000) RY*(12) C 9 s( 0.88%)p99.99( 94.26%)d 5.53( 4.86%) 205. (0.00000) RY*(13) C 9 s( 37.35%)p 1.09( 40.61%)d 0.59( 22.04%) 206. (0.00000) RY*(14) C 9 s( 0.40%)p14.31( 5.79%)d99.99( 93.81%) 207. (0.00001) RY*(15) C 9 s( 0.94%)p80.41( 75.94%)d24.48( 23.12%) 208. (0.00000) RY*(16) C 9 s( 8.14%)p 0.84( 6.82%)d10.45( 85.04%) 209. (0.00000) RY*(17) C 9 s( 97.87%)p 0.01( 1.37%)d 0.01( 0.76%) 210. (0.00000) RY*(18) C 9 s( 0.17%)p57.00( 9.67%)d99.99( 90.16%) 211. (0.00001) RY*(19) C 9 s( 12.87%)p 6.08( 78.27%)d 0.69( 8.86%) 212. (0.00001) RY*(20) C 9 s( 4.83%)p 1.55( 7.48%)d18.14( 87.69%) 213. (0.00000) RY*(21) C 9 s( 9.70%)p 5.16( 50.03%)d 4.15( 40.28%) 214. (0.00000) RY*(22) C 9 s( 0.23%)p41.54( 9.63%)d99.99( 90.14%) 215. (0.00070) RY*( 1) H 10 s( 86.39%)p 0.16( 13.61%) -0.0030 0.9292 0.0223 -0.0581 0.0003 0.3644 216. (0.00018) RY*( 2) H 10 s( 68.59%)p 0.46( 31.41%) 0.0034 -0.1906 0.8059 -0.4087 0.0958 0.3714 217. (0.00012) RY*( 3) H 10 s( 30.55%)p 2.27( 69.45%) 0.0028 0.1974 0.5162 0.3551 -0.5833 -0.4777 218. (0.00005) RY*( 4) H 10 s( 9.69%)p 9.32( 90.31%) 219. (0.00004) RY*( 5) H 10 s( 4.83%)p19.71( 95.17%) 220. (0.00097) RY*( 1) H 11 s( 97.81%)p 0.02( 2.19%) -0.0037 0.9890 0.0039 -0.0480 0.0067 0.1399 221. (0.00018) RY*( 2) H 11 s( 41.45%)p 1.41( 58.55%) 0.0033 -0.0870 0.6379 -0.4347 0.4634 0.4263 222. (0.00012) RY*( 3) H 11 s( 17.11%)p 4.84( 82.89%) 0.0033 -0.0087 0.4135 0.8376 -0.1002 0.3425 223. (0.00012) RY*( 4) H 11 s( 37.15%)p 1.69( 62.85%) 0.0023 0.1109 0.5993 0.0217 -0.0565 -0.7905 224. (0.00004) RY*( 5) H 11 s( 6.53%)p14.31( 93.47%) 225. (0.00064) RY*( 1) H 12 s( 93.46%)p 0.07( 6.54%) -0.0037 0.9667 -0.0074 0.0142 0.1328 0.2182 226. (0.00027) RY*( 2) H 12 s( 4.18%)p22.91( 95.82%) 0.0003 0.2043 -0.0102 0.4210 -0.0878 -0.8793 227. (0.00014) RY*( 3) H 12 s( 87.73%)p 0.14( 12.27%) 0.0065 0.0552 0.9350 -0.0743 -0.3423 0.0006 228. (0.00008) RY*( 4) H 12 s( 0.58%)p99.99( 99.42%) 229. (0.00004) RY*( 5) H 12 s( 14.09%)p 6.10( 85.91%) 230. (0.00082) RY*( 1) H 13 s( 97.25%)p 0.03( 2.75%) -0.0014 0.9861 0.0022 0.0904 0.0663 0.1222 231. (0.00021) RY*( 2) H 13 s( 1.39%)p70.97( 98.61%) -0.0006 0.1175 0.0096 0.0201 0.0530 -0.9914 232. (0.00014) RY*( 3) H 13 s( 83.36%)p 0.20( 16.64%) 0.0073 -0.0195 0.9128 -0.1265 0.3870 0.0247 233. (0.00006) RY*( 4) H 13 s( 11.78%)p 7.49( 88.22%) 234. (0.00004) RY*( 5) H 13 s( 6.26%)p14.98( 93.74%) 235. (0.00056) RY*( 1) H 14 s( 98.77%)p 0.01( 1.23%) 0.0027 0.9938 0.0057 0.0734 0.0827 -0.0069 236. (0.00020) RY*( 2) H 14 s( 0.67%)p99.99( 99.33%) 0.0005 0.0088 0.0814 -0.0475 0.0136 0.9954 237. (0.00016) RY*( 3) H 14 s( 92.42%)p 0.08( 7.58%) 0.0044 -0.0305 0.9608 0.0359 0.2610 -0.0801 238. (0.00005) RY*( 4) H 14 s( 0.43%)p99.99( 99.57%) 239. (0.00004) RY*( 5) H 14 s( 7.76%)p11.89( 92.24%) 240. (0.00047) RY*( 1) H 15 s( 97.94%)p 0.02( 2.06%) 0.0033 0.9896 0.0119 0.1386 0.0364 0.0071 241. (0.00021) RY*( 2) H 15 s( 0.13%)p99.99( 99.87%) 0.0002 -0.0004 0.0358 -0.0510 -0.0021 0.9981 242. (0.00016) RY*( 3) H 15 s( 94.59%)p 0.06( 5.41%) 0.0038 -0.0449 0.9715 0.2282 0.0382 -0.0231 243. (0.00005) RY*( 4) H 15 s( 0.02%)p99.99( 99.98%) 244. (0.00003) RY*( 5) H 15 s( 7.36%)p12.58( 92.64%) 245. (0.00055) RY*( 1) H 16 s( 98.97%)p 0.01( 1.03%) 0.0026 0.9948 0.0067 0.0780 -0.0647 0.0007 246. (0.00020) RY*( 2) H 16 s( 0.27%)p99.99( 99.73%) 0.0003 0.0019 0.0523 -0.0484 -0.0126 0.9974 247. (0.00016) RY*( 3) H 16 s( 92.45%)p 0.08( 7.55%) 0.0045 -0.0326 0.9609 0.1436 -0.2297 -0.0463 248. (0.00005) RY*( 4) H 16 s( 5.55%)p17.01( 94.45%) 249. (0.00005) RY*( 5) H 16 s( 2.79%)p34.81( 97.21%) 250. (0.00148) RY*( 1) H 17 s( 96.51%)p 0.04( 3.49%) -0.0031 0.9823 0.0104 0.0928 -0.0847 -0.1383 251. (0.00023) RY*( 2) H 17 s( 34.05%)p 1.94( 65.95%) -0.0061 -0.1470 0.5647 0.2460 -0.1168 -0.7650 252. (0.00009) RY*( 3) H 17 s( 3.00%)p32.33( 97.00%) 253. (0.00006) RY*( 4) H 17 s( 64.67%)p 0.55( 35.33%) 254. (0.00001) RY*( 5) H 17 s( 1.85%)p53.17( 98.15%) 255. (0.00180) RY*( 1) B 18 s( 14.82%)p 4.95( 73.31%)d 0.80( 11.88%) -0.0000 -0.0107 0.3805 -0.0263 -0.0509 0.0099 -0.2757 0.0243 0.0468 -0.0074 -0.0185 -0.0639 -0.0063 -0.0347 0.7678 -0.2129 0.1170 0.0538 0.2045 0.0889 -0.1129 0.0552 0.1570 -0.0720 -0.0726 -0.1230 -0.0118 256. (0.00093) RY*( 2) B 18 s( 0.69%)p99.99( 83.41%)d23.08( 15.90%) 0.0000 0.0001 0.0438 0.0690 0.0145 -0.0193 -0.6073 -0.0642 0.0053 -0.0176 -0.5857 -0.1153 0.1930 0.0001 -0.2504 -0.0648 0.0039 -0.1160 -0.1042 0.0239 -0.1558 0.2263 -0.1446 -0.0558 0.0604 0.0232 -0.1744 257. (0.00039) RY*( 3) B 18 s( 43.35%)p 0.61( 26.51%)d 0.70( 30.14%) 0.0000 0.0068 -0.2486 0.6089 -0.0295 -0.0044 0.1668 -0.0019 -0.1332 0.0046 0.0739 0.0218 0.1479 -0.0121 0.0748 -0.2078 0.3778 0.1205 -0.0782 -0.0166 0.0694 0.1478 0.0606 -0.0338 -0.0141 -0.0878 -0.4911 258. (0.00022) RY*( 4) B 18 s( 0.24%)p99.99( 60.50%)d99.99( 39.26%) 0.0000 0.0061 -0.0181 -0.0162 0.0421 0.0024 -0.3647 0.3154 -0.0592 0.0025 0.4618 -0.1405 0.0102 0.0041 -0.2941 -0.2084 -0.0774 -0.0516 -0.0086 0.1128 0.1001 0.0722 0.2219 -0.3340 -0.4468 -0.0341 0.0178 259. (0.00018) RY*( 5) B 18 s( 4.21%)p12.87( 54.18%)d 9.88( 41.61%) 0.0000 -0.0007 -0.0412 0.1994 -0.0249 0.0046 0.1702 0.3439 -0.2833 -0.0031 -0.1074 -0.0624 0.3869 -0.0022 0.2056 0.2416 -0.2203 -0.4415 -0.0622 -0.1446 -0.0225 0.0640 -0.1252 -0.0634 -0.1188 -0.3223 0.2326 260. (0.00014) RY*( 6) B 18 s( 7.11%)p 6.26( 44.53%)d 6.80( 48.36%) 0.0000 0.0135 0.1556 0.2161 0.0019 -0.0022 0.1839 0.3593 0.2247 -0.0020 -0.1004 0.1548 -0.1249 -0.0054 -0.1431 -0.2955 -0.2728 0.1260 0.2306 -0.1668 -0.5148 -0.2214 -0.2093 -0.0997 -0.0634 0.0099 -0.1216 261. (0.00012) RY*( 7) B 18 s( 4.48%)p12.47( 55.87%)d 8.85( 39.64%) -0.0000 -0.0066 0.2034 -0.0570 0.0117 0.0010 -0.3288 0.2604 -0.2394 0.0046 0.1171 0.3941 -0.0280 -0.0000 0.0453 0.3489 0.1785 0.1916 -0.1862 -0.4085 0.1108 -0.2852 -0.1280 -0.0309 0.0561 0.0528 -0.2032 262. (0.00007) RY*( 8) B 18 s( 31.77%)p 1.17( 37.08%)d 0.98( 31.15%) 263. (0.00004) RY*( 9) B 18 s( 9.87%)p 2.13( 20.98%)d 7.01( 69.15%) 264. (0.00003) RY*(10) B 18 s( 2.96%)p16.00( 47.36%)d16.78( 49.68%) 265. (0.00000) RY*(11) B 18 s( 18.06%)p 1.04( 18.84%)d 3.49( 63.10%) 266. (0.00000) RY*(12) B 18 s( 16.60%)p 3.61( 59.99%)d 1.41( 23.41%) 267. (0.00001) RY*(13) B 18 s( 10.62%)p 4.70( 49.93%)d 3.71( 39.44%) 268. (0.00001) RY*(14) B 18 s( 1.93%)p11.11( 21.41%)d39.77( 76.66%) 269. (0.00000) RY*(15) B 18 s( 7.92%)p 4.80( 38.01%)d 6.83( 54.07%) 270. (0.00001) RY*(16) B 18 s( 1.15%)p24.01( 27.66%)d61.78( 71.18%) 271. (0.00000) RY*(17) B 18 s( 1.59%)p55.46( 88.38%)d 6.29( 10.03%) 272. (0.00000) RY*(18) B 18 s( 98.83%)p 0.00( 0.42%)d 0.01( 0.75%) 273. (0.00000) RY*(19) B 18 s( 0.09%)p44.78( 3.86%)d99.99( 96.06%) 274. (0.00000) RY*(20) B 18 s( 6.45%)p 9.98( 64.40%)d 4.52( 29.15%) 275. (0.00000) RY*(21) B 18 s( 1.40%)p 9.52( 13.36%)d60.74( 85.24%) 276. (0.00000) RY*(22) B 18 s( 15.91%)p 0.66( 10.48%)d 4.63( 73.60%) 277. (0.00051) RY*( 1) H 19 s( 96.54%)p 0.04( 3.46%) -0.0033 0.9826 -0.0015 -0.1630 0.0063 -0.0891 278. (0.00009) RY*( 2) H 19 s( 1.89%)p51.93( 98.11%) 279. (0.00007) RY*( 3) H 19 s( 90.92%)p 0.10( 9.08%) 280. (0.00003) RY*( 4) H 19 s( 8.96%)p10.17( 91.04%) 281. (0.00001) RY*( 5) H 19 s( 1.75%)p56.15( 98.25%) 282. (0.00050) RY*( 1) H 20 s( 95.14%)p 0.05( 4.86%) -0.0034 0.9753 -0.0124 -0.0158 0.2151 -0.0458 283. (0.00010) RY*( 2) H 20 s( 83.36%)p 0.20( 16.64%) 0.0009 0.0849 0.9091 0.2082 -0.3376 -0.0951 284. (0.00003) RY*( 3) H 20 s( 4.26%)p22.49( 95.74%) 285. (0.00002) RY*( 4) H 20 s( 15.88%)p 5.30( 84.12%) 286. (0.00000) RY*( 5) H 20 s( 1.43%)p69.09( 98.57%) 287. (0.01625) BD*( 1) C 1 - C 2 ( 49.91%) 0.7065* C 1 s( 35.88%)p 1.78( 64.00%)d 0.00( 0.11%) -0.0001 -0.5989 0.0131 0.0007 0.0003 -0.2920 0.0448 0.0008 0.0015 -0.7432 0.0051 -0.0130 -0.0012 -0.0153 0.0026 0.0001 0.0001 -0.0063 -0.0081 -0.0016 0.0008 -0.0003 -0.0005 0.0169 0.0067 0.0256 -0.0047 ( 50.09%) -0.7077* C 2 s( 35.71%)p 1.80( 64.18%)d 0.00( 0.12%) -0.0001 -0.5975 0.0120 0.0009 -0.0002 0.2349 0.0319 -0.0089 0.0018 0.7643 -0.0325 -0.0095 0.0007 0.0157 0.0018 -0.0005 0.0001 -0.0145 -0.0051 -0.0020 0.0010 -0.0009 -0.0003 0.0107 0.0091 0.0261 -0.0053 288. (0.33175) BD*( 2) C 1 - C 2 ( 50.50%) 0.7106* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0010 -0.0010 -0.0000 -0.0002 -0.0578 -0.0011 0.0014 -0.0000 0.0013 -0.0003 -0.0000 -0.0002 0.9979 0.0176 -0.0162 0.0018 -0.0010 -0.0003 -0.0048 0.0013 0.0143 0.0068 0.0003 -0.0000 -0.0007 0.0004 ( 49.50%) -0.7036* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0009 -0.0006 -0.0003 -0.0001 -0.0588 -0.0013 -0.0013 -0.0000 -0.0017 -0.0000 0.0004 0.0000 0.9978 0.0197 0.0163 0.0019 0.0004 0.0003 -0.0129 -0.0029 -0.0082 -0.0057 0.0005 0.0003 -0.0016 -0.0000 289. (0.01481) BD*( 1) C 1 - C 6 ( 50.31%) 0.7093* C 1 s( 35.72%)p 1.80( 64.17%)d 0.00( 0.11%) 0.0001 0.5976 -0.0102 -0.0004 0.0005 -0.7791 0.0102 -0.0132 -0.0016 -0.1743 0.0435 0.0026 0.0016 -0.0455 0.0005 -0.0008 -0.0001 0.0015 0.0054 0.0037 -0.0000 0.0000 0.0004 0.0180 0.0091 -0.0255 0.0045 ( 49.69%) -0.7049* C 6 s( 35.98%)p 1.78( 63.92%)d 0.00( 0.10%) -0.0000 0.5996 -0.0181 -0.0002 -0.0001 0.7869 -0.0246 -0.0090 -0.0001 0.1254 0.0369 -0.0068 0.0014 0.0456 -0.0012 -0.0006 0.0001 0.0114 0.0026 0.0029 0.0005 0.0007 0.0002 0.0118 0.0111 -0.0249 0.0034 290. (0.01381) BD*( 1) C 1 - H 16 ( 39.67%) 0.6298* C 1 s( 28.27%)p 2.54( 71.68%)d 0.00( 0.04%) -0.0004 0.5314 0.0193 0.0008 -0.0002 0.5489 0.0100 -0.0013 -0.0011 -0.6437 -0.0129 0.0010 0.0014 0.0322 0.0004 -0.0000 -0.0001 -0.0164 -0.0100 0.0005 0.0004 -0.0009 -0.0006 -0.0029 -0.0016 -0.0065 -0.0045 ( 60.33%) -0.7768* H 16 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0006 0.0009 -0.0132 0.0156 -0.0008 291. (0.01638) BD*( 1) C 2 - C 3 ( 50.10%) 0.7078* C 2 s( 35.57%)p 1.81( 64.31%)d 0.00( 0.11%) 0.0000 0.5963 -0.0112 -0.0000 0.0003 -0.5040 -0.0171 0.0119 -0.0018 0.6214 -0.0418 -0.0053 -0.0003 -0.0292 -0.0012 0.0006 -0.0001 -0.0179 -0.0099 0.0026 -0.0007 -0.0009 -0.0006 0.0025 -0.0031 -0.0256 0.0050 ( 49.90%) -0.7064* C 3 s( 35.80%)p 1.79( 64.09%)d 0.00( 0.11%) 0.0001 0.5982 -0.0123 -0.0004 -0.0002 0.5481 -0.0431 0.0036 -0.0012 -0.5812 -0.0125 -0.0121 -0.0017 0.0237 -0.0026 0.0003 0.0001 -0.0162 -0.0104 0.0018 -0.0003 -0.0006 -0.0006 -0.0077 0.0007 -0.0253 0.0044 292. (0.01401) BD*( 1) C 2 - H 15 ( 39.66%) 0.6298* C 2 s( 28.59%)p 2.50( 71.37%)d 0.00( 0.04%) 0.0004 -0.5344 -0.0192 -0.0008 0.0005 -0.8276 -0.0150 -0.0013 0.0021 -0.1616 -0.0028 -0.0001 0.0004 -0.0486 -0.0008 -0.0000 0.0001 -0.0065 -0.0036 -0.0016 -0.0010 -0.0004 -0.0002 -0.0153 -0.0093 0.0064 0.0045 ( 60.34%) -0.7768* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0010 0.0203 0.0039 0.0013 293. (0.01509) BD*( 1) C 3 - C 4 ( 50.36%) 0.7097* C 3 s( 35.91%)p 1.78( 63.98%)d 0.00( 0.11%) 0.0001 0.5991 -0.0113 -0.0008 0.0004 -0.7870 0.0250 -0.0111 -0.0013 -0.1274 -0.0372 -0.0070 -0.0021 -0.0445 0.0010 -0.0009 -0.0002 0.0116 0.0022 0.0035 -0.0000 0.0008 -0.0000 0.0139 0.0105 -0.0257 0.0045 ( 49.64%) -0.7045* C 4 s( 36.10%)p 1.77( 63.79%)d 0.00( 0.10%) 0.0000 0.6006 0.0174 0.0001 -0.0000 0.7776 -0.0094 -0.0092 0.0006 0.1717 -0.0423 0.0022 -0.0012 0.0420 -0.0007 -0.0004 0.0001 0.0000 0.0056 0.0028 0.0005 0.0002 0.0001 0.0161 0.0102 -0.0247 0.0035 294. (0.31981) BD*( 2) C 3 - C 4 ( 50.59%) 0.7113* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0001 -0.0021 -0.0009 -0.0004 -0.0547 0.0001 -0.0008 -0.0008 -0.0110 -0.0001 0.0001 0.0003 0.9980 0.0163 -0.0160 0.0025 0.0005 0.0005 -0.0111 -0.0058 -0.0113 -0.0022 0.0006 0.0001 -0.0024 0.0003 ( 49.41%) -0.7029* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0024 0.0040 -0.0021 -0.0002 -0.0489 0.0012 -0.0004 0.0003 -0.0156 -0.0015 0.0000 -0.0001 0.9983 0.0109 0.0172 0.0022 0.0006 -0.0003 0.0122 0.0074 -0.0080 0.0010 -0.0008 -0.0004 -0.0012 0.0020 295. (0.01395) BD*( 1) C 3 - H 14 ( 39.69%) 0.6300* C 3 s( 28.17%)p 2.55( 71.79%)d 0.00( 0.04%) 0.0004 -0.5304 -0.0196 -0.0010 0.0001 -0.2717 -0.0051 0.0009 0.0003 -0.8020 -0.0158 0.0016 0.0019 -0.0238 -0.0002 -0.0000 0.0000 -0.0088 -0.0067 0.0001 -0.0001 -0.0007 -0.0006 0.0137 0.0080 0.0066 0.0044 ( 60.31%) -0.7766* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 -0.0009 0.0062 0.0197 0.0006 296. (0.02561) BD*( 1) C 4 - C 5 ( 51.00%) 0.7141* C 4 s( 35.64%)p 1.80( 64.25%)d 0.00( 0.11%) 0.0001 0.5970 0.0022 0.0011 0.0018 -0.2958 0.0240 0.0032 0.0022 -0.7441 -0.0017 0.0124 -0.0017 -0.0248 0.0007 0.0001 0.0002 0.0074 0.0082 0.0021 -0.0008 0.0013 0.0003 -0.0159 -0.0076 -0.0256 0.0031 ( 49.00%) -0.7000* C 5 s( 34.15%)p 1.93( 65.79%)d 0.00( 0.06%) -0.0000 0.5844 0.0026 0.0016 0.0005 0.2508 0.0108 -0.0015 0.0000 0.7710 -0.0084 -0.0069 0.0007 0.0161 0.0000 -0.0005 0.0005 0.0024 0.0105 0.0023 0.0000 -0.0002 0.0007 -0.0020 -0.0140 -0.0153 -0.0069 297. (0.01466) BD*( 1) C 4 - H 13 ( 39.79%) 0.6308* C 4 s( 28.11%)p 2.56( 71.84%)d 0.00( 0.04%) 0.0004 -0.5300 0.0160 0.0013 0.0017 0.5505 0.0124 -0.0013 -0.0017 -0.6442 -0.0043 -0.0019 0.0014 0.0155 0.0035 0.0001 0.0002 0.0138 0.0113 -0.0016 0.0010 0.0006 -0.0001 -0.0023 0.0043 0.0094 0.0033 ( 60.21%) -0.7759* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 -0.0007 -0.0129 0.0162 0.0010 298. (0.02215) BD*( 1) C 5 - C 6 ( 48.86%) 0.6990* C 5 s( 34.01%)p 1.94( 65.92%)d 0.00( 0.07%) 0.0000 -0.5832 -0.0006 0.0001 -0.0004 -0.5283 -0.0099 0.0021 -0.0002 0.6149 -0.0133 -0.0047 0.0005 -0.0406 0.0001 -0.0003 -0.0001 0.0036 0.0173 -0.0017 -0.0006 -0.0005 0.0011 0.0012 0.0030 0.0172 0.0069 ( 51.14%) -0.7151* C 6 s( 35.85%)p 1.79( 64.04%)d 0.00( 0.11%) -0.0001 -0.5987 0.0024 -0.0001 -0.0018 0.5479 -0.0246 -0.0088 -0.0015 -0.5821 -0.0101 0.0118 -0.0027 0.0225 -0.0013 -0.0007 0.0000 0.0156 0.0116 -0.0024 0.0005 0.0009 0.0005 0.0068 -0.0003 0.0253 -0.0024 299. (0.35639) BD*( 2) C 5 - C 6 ( 50.54%) 0.7109* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0002 -0.0042 0.0018 -0.0020 -0.0002 -0.0673 -0.0014 -0.0010 -0.0002 0.0041 -0.0012 -0.0009 -0.0003 0.9974 0.0033 0.0149 0.0048 0.0003 0.0005 0.0131 0.0101 -0.0014 -0.0066 -0.0011 -0.0005 -0.0031 0.0014 ( 49.46%) -0.7033* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 -0.0041 -0.0027 -0.0010 -0.0004 -0.0535 -0.0006 0.0002 -0.0005 -0.0076 -0.0008 -0.0007 -0.0000 0.9981 0.0116 0.0170 0.0047 -0.0002 -0.0004 -0.0040 -0.0010 0.0168 0.0042 0.0001 -0.0000 -0.0009 0.0003 300. (0.02938) BD*( 1) C 5 - C 8 ( 50.47%) 0.7104* C 5 s( 31.75%)p 2.15( 68.20%)d 0.00( 0.04%) 0.0000 0.5635 -0.0012 -0.0017 -0.0009 -0.8078 -0.0120 0.0067 0.0039 -0.1631 0.0040 0.0015 0.0003 -0.0515 -0.0009 0.0001 -0.0006 0.0026 0.0064 0.0030 0.0015 0.0004 0.0005 0.0003 0.0145 -0.0102 -0.0065 ( 49.53%) -0.7038* C 8 s( 34.74%)p 1.88( 65.17%)d 0.00( 0.09%) -0.0001 0.5894 0.0063 -0.0026 0.0017 0.7671 -0.0103 -0.0084 -0.0038 0.2214 0.0249 -0.0010 0.0025 0.1158 0.0067 -0.0026 -0.0008 0.0135 0.0033 0.0005 0.0018 0.0029 0.0002 0.0149 0.0065 -0.0199 0.0008 301. (0.01462) BD*( 1) C 6 - H 7 ( 39.79%) 0.6308* C 6 s( 28.03%)p 2.57( 71.93%)d 0.00( 0.04%) -0.0004 0.5291 0.0170 -0.0001 -0.0016 -0.2739 -0.0107 0.0009 0.0015 -0.8023 -0.0082 -0.0014 0.0027 -0.0186 -0.0014 -0.0001 0.0000 0.0096 0.0068 0.0006 -0.0003 0.0008 0.0002 -0.0081 -0.0105 -0.0092 -0.0036 ( 60.21%) -0.7760* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0015 0.0008 0.0068 0.0199 0.0002 302. (0.03273) BD*( 1) C 8 - C 9 ( 49.41%) 0.7029* C 8 s( 27.48%)p 2.64( 72.43%)d 0.00( 0.08%) -0.0001 -0.5240 -0.0175 -0.0012 0.0011 0.4319 -0.0140 -0.0070 -0.0022 -0.4158 -0.0075 0.0085 -0.0012 0.6022 -0.0443 0.0008 0.0049 0.0229 0.0023 -0.0039 -0.0103 0.0089 0.0074 0.0001 0.0011 0.0056 -0.0010 ( 50.59%) -0.7113* C 9 s( 30.66%)p 2.25( 69.13%)d 0.01( 0.21%) -0.0001 -0.5536 0.0118 -0.0027 -0.0003 -0.6415 0.0089 0.0087 -0.0029 0.5261 -0.0138 -0.0040 0.0026 -0.0479 -0.0166 0.0087 -0.0011 0.0291 0.0032 -0.0233 0.0016 0.0237 -0.0032 -0.0060 0.0001 0.0023 0.0068 303. (0.37544) BD*( 2) C 8 - C 9 ( 41.24%) 0.6422* C 8 s( 7.73%)p11.90( 92.02%)d 0.03( 0.24%) 0.0013 -0.2779 0.0062 0.0080 0.0011 0.4307 0.0084 -0.0101 -0.0054 -0.3391 -0.0227 0.0015 -0.0000 -0.7867 -0.0109 -0.0095 -0.0013 0.0350 -0.0057 0.0251 -0.0016 -0.0201 0.0009 -0.0058 0.0005 0.0094 0.0001 ( 58.76%) -0.7665* C 9 s( 5.89%)p15.90( 93.64%)d 0.08( 0.47%) 0.0006 -0.2423 0.0043 0.0130 0.0008 0.1848 0.0030 0.0022 -0.0007 -0.1178 -0.0089 -0.0106 -0.0006 -0.9424 0.0002 0.0071 0.0035 0.0115 -0.0094 -0.0087 -0.0059 0.0227 0.0010 -0.0001 0.0014 -0.0616 0.0080 304. (0.02007) BD*( 1) C 8 - H 12 ( 38.13%) 0.6175* C 8 s( 29.87%)p 2.35( 70.08%)d 0.00( 0.05%) -0.0007 0.5463 -0.0132 0.0043 -0.0001 -0.1929 -0.0028 -0.0020 -0.0003 -0.8129 -0.0088 -0.0080 -0.0019 0.0520 0.0010 -0.0030 -0.0014 0.0046 0.0037 -0.0013 -0.0014 0.0042 0.0003 -0.0111 -0.0120 -0.0144 -0.0015 ( 61.87%) -0.7866* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0010 0.0006 0.0039 0.0198 0.0005 305. (0.01960) BD*( 1) C 9 - H 10 ( 38.41%) 0.6198* C 9 s( 32.57%)p 2.07( 67.35%)d 0.00( 0.08%) -0.0004 0.5707 0.0053 0.0017 0.0003 -0.7208 -0.0022 -0.0049 -0.0003 -0.3014 -0.0164 -0.0026 -0.0017 -0.2500 0.0142 -0.0078 -0.0012 0.0205 0.0045 0.0145 0.0051 0.0020 0.0038 0.0081 0.0053 -0.0020 -0.0017 ( 61.59%) -0.7848* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0018 0.0002 0.0156 0.0102 0.0060 306. (0.01783) BD*( 1) C 9 - H 11 ( 38.60%) 0.6213* C 9 s( 30.69%)p 2.26( 69.22%)d 0.00( 0.08%) 0.0003 -0.5540 -0.0029 0.0002 0.0004 -0.1818 -0.0162 -0.0003 -0.0014 -0.7854 0.0018 -0.0025 0.0003 0.2043 -0.0175 0.0034 -0.0004 -0.0184 -0.0019 -0.0002 0.0027 0.0078 0.0055 0.0152 0.0071 0.0089 0.0024 ( 61.40%) -0.7836* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0028 -0.0003 0.0083 0.0191 -0.0047 307. (0.00818) BD*( 1) H 17 - B 18 ( 48.87%) 0.6991* H 17 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0002 0.0006 -0.0200 0.0184 -0.0009 ( 51.13%) -0.7150* B 18 s( 17.64%)p 4.66( 82.20%)d 0.01( 0.16%) -0.0012 -0.4200 0.0001 -0.0010 0.0011 0.6190 0.0086 0.0034 0.0009 -0.6111 -0.0004 -0.0044 -0.0041 0.2550 -0.0093 -0.0063 -0.0038 0.0163 -0.0004 -0.0229 0.0000 0.0250 0.0045 0.0042 -0.0019 -0.0083 -0.0110 308. (0.00534) BD*( 1) B 18 - H 19 ( 49.95%) 0.7067* B 18 s( 30.38%)p 2.29( 69.54%)d 0.00( 0.08%) 0.0005 -0.5512 -0.0034 -0.0001 -0.0005 -0.5356 0.0147 0.0048 0.0014 -0.3786 0.0110 0.0005 -0.0014 -0.5143 -0.0179 -0.0025 -0.0021 -0.0132 0.0061 -0.0081 0.0124 -0.0130 0.0084 -0.0026 0.0039 0.0108 0.0035 ( 50.05%) -0.7075* H 19 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0002 -0.0002 0.0108 0.0151 0.0156 309. (0.00423) BD*( 1) B 18 - H 20 ( 50.37%) 0.7097* B 18 s( 30.77%)p 2.25( 69.16%)d 0.00( 0.08%) -0.0005 0.5546 0.0060 0.0016 0.0012 -0.4018 0.0043 -0.0034 0.0010 -0.6590 0.0118 -0.0001 -0.0028 0.3087 0.0197 0.0046 -0.0013 0.0148 -0.0094 -0.0064 0.0043 -0.0016 0.0122 -0.0055 0.0045 -0.0111 0.0078 ( 49.63%) -0.7045* H 20 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0002 0.0003 0.0160 0.0160 -0.0092 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 88.9 70.7 89.1 72.0 1.3 -- -- -- 2. BD ( 2) C 1 - C 2 88.9 70.7 176.7 359.2 90.1 3.4 181.2 89.9 3. BD ( 1) C 1 - C 6 93.2 190.8 93.3 189.2 1.6 -- -- -- 5. BD ( 1) C 2 - C 3 91.9 131.3 -- -- -- 88.4 309.9 1.4 7. BD ( 1) C 3 - C 4 93.1 190.9 93.2 192.6 1.8 87.0 9.7 1.2 8. BD ( 2) C 3 - C 4 93.1 190.9 176.7 10.8 90.1 2.8 199.9 89.7 11. BD ( 1) C 4 - H 13 90.5 130.0 91.3 130.8 1.2 -- -- -- 13. BD ( 2) C 5 - C 6 87.8 311.8 176.1 358.6 89.5 176.9 9.5 89.4 14. BD ( 1) C 5 - C 8 94.6 193.3 93.7 191.0 2.5 81.4 18.4 6.4 16. BD ( 1) C 8 - C 9 114.5 138.9 134.0 134.5 19.8 86.0 320.8 20.6 17. BD ( 2) C 8 - C 9 114.5 138.9 34.5 139.6 80.0 14.1 143.9 79.5 18. BD ( 1) C 8 - H 12 91.5 259.0 86.7 256.6 5.3 -- -- -- 19. BD ( 1) C 9 - H 10 114.7 205.5 107.1 203.9 7.8 -- -- -- 20. BD ( 1) C 9 - H 11 108.2 74.9 103.2 75.8 5.1 -- -- -- 21. BD ( 1) H 17 - B 18 65.8 313.5 -- -- -- 104.9 135.5 9.5 22. BD ( 1) B 18 - H 19 54.2 42.8 49.7 35.6 7.2 -- -- -- 23. BD ( 1) B 18 - H 20 70.6 233.5 66.5 238.4 6.2 -- -- -- 33. LP*( 1) B 18 -- -- 149.0 330.6 -- -- -- -- 288. BD*( 2) C 1 - C 2 88.9 70.7 176.7 359.2 90.1 3.4 181.2 89.9 294. BD*( 2) C 3 - C 4 93.1 190.9 176.7 10.8 90.1 2.8 199.9 89.7 299. BD*( 2) C 5 - C 6 87.8 311.8 176.1 358.6 89.5 176.9 9.5 89.4 303. BD*( 2) C 8 - C 9 114.5 138.9 34.5 139.6 80.0 14.1 143.9 79.5 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 78. RY*( 1) C 3 1.23 1.94 0.044 1. BD ( 1) C 1 - C 2 / 79. RY*( 2) C 3 1.32 2.02 0.046 1. BD ( 1) C 1 - C 2 /144. RY*( 1) C 6 1.03 2.02 0.041 1. BD ( 1) C 1 - C 2 /145. RY*( 2) C 6 1.76 1.88 0.052 1. BD ( 1) C 1 - C 2 /289. BD*( 1) C 1 - C 6 2.83 1.27 0.054 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 2.74 1.27 0.053 1. BD ( 1) C 1 - C 2 /292. BD*( 1) C 2 - H 15 1.01 1.13 0.030 1. BD ( 1) C 1 - C 2 /295. BD*( 1) C 3 - H 14 2.54 1.13 0.048 1. BD ( 1) C 1 - C 2 /301. BD*( 1) C 6 - H 7 2.57 1.13 0.048 2. BD ( 2) C 1 - C 2 / 80. RY*( 3) C 3 0.92 0.73 0.025 2. BD ( 2) C 1 - C 2 /147. RY*( 4) C 6 0.59 0.93 0.023 2. BD ( 2) C 1 - C 2 /294. BD*( 2) C 3 - C 4 20.66 0.28 0.068 2. BD ( 2) C 1 - C 2 /299. BD*( 2) C 5 - C 6 19.30 0.28 0.067 3. BD ( 1) C 1 - C 6 / 56. RY*( 1) C 2 1.20 1.98 0.044 3. BD ( 1) C 1 - C 6 / 57. RY*( 2) C 2 1.35 2.04 0.047 3. BD ( 1) C 1 - C 6 /122. RY*( 1) C 5 0.51 1.94 0.028 3. BD ( 1) C 1 - C 6 /123. RY*( 2) C 5 1.95 1.92 0.055 3. BD ( 1) C 1 - C 6 /287. BD*( 1) C 1 - C 2 2.80 1.27 0.053 3. BD ( 1) C 1 - C 6 /290. BD*( 1) C 1 - H 16 0.95 1.13 0.029 3. BD ( 1) C 1 - C 6 /292. BD*( 1) C 2 - H 15 2.50 1.13 0.048 3. BD ( 1) C 1 - C 6 /298. BD*( 1) C 5 - C 6 3.48 1.26 0.059 3. BD ( 1) C 1 - C 6 /300. BD*( 1) C 5 - C 8 3.63 1.14 0.058 3. BD ( 1) C 1 - C 6 /301. BD*( 1) C 6 - H 7 1.03 1.13 0.030 4. BD ( 1) C 1 - H 16 / 56. RY*( 1) C 2 1.47 1.80 0.046 4. BD ( 1) C 1 - H 16 /144. RY*( 1) C 6 1.55 1.84 0.048 4. BD ( 1) C 1 - H 16 /148. RY*( 5) C 6 0.57 1.93 0.030 4. BD ( 1) C 1 - H 16 /287. BD*( 1) C 1 - C 2 0.59 1.09 0.023 4. BD ( 1) C 1 - H 16 /289. BD*( 1) C 1 - C 6 0.60 1.09 0.023 4. BD ( 1) C 1 - H 16 /291. BD*( 1) C 2 - C 3 3.74 1.09 0.057 4. BD ( 1) C 1 - H 16 /298. BD*( 1) C 5 - C 6 4.00 1.08 0.059 5. BD ( 1) C 2 - C 3 / 34. RY*( 1) C 1 1.27 1.95 0.045 5. BD ( 1) C 2 - C 3 / 35. RY*( 2) C 1 1.34 2.03 0.047 5. BD ( 1) C 2 - C 3 /100. RY*( 1) C 4 1.19 2.02 0.044 5. BD ( 1) C 2 - C 3 /101. RY*( 2) C 4 1.62 2.07 0.052 5. BD ( 1) C 2 - C 3 /287. BD*( 1) C 1 - C 2 2.74 1.27 0.053 5. BD ( 1) C 2 - C 3 /290. BD*( 1) C 1 - H 16 2.60 1.13 0.048 5. BD ( 1) C 2 - C 3 /292. BD*( 1) C 2 - H 15 0.97 1.13 0.030 5. BD ( 1) C 2 - C 3 /293. BD*( 1) C 3 - C 4 2.85 1.27 0.054 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 2.56 1.13 0.048 6. BD ( 1) C 2 - H 15 / 34. RY*( 1) C 1 1.49 1.77 0.046 6. BD ( 1) C 2 - H 15 / 78. RY*( 1) C 3 1.54 1.76 0.047 6. BD ( 1) C 2 - H 15 /287. BD*( 1) C 1 - C 2 0.63 1.09 0.023 6. BD ( 1) C 2 - H 15 /289. BD*( 1) C 1 - C 6 3.79 1.09 0.057 6. BD ( 1) C 2 - H 15 /291. BD*( 1) C 2 - C 3 0.60 1.09 0.023 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 1.19 1.99 0.044 7. BD ( 1) C 3 - C 4 / 57. RY*( 2) C 2 1.30 2.04 0.046 7. BD ( 1) C 3 - C 4 /122. RY*( 1) C 5 2.10 1.95 0.057 7. BD ( 1) C 3 - C 4 /291. BD*( 1) C 2 - C 3 2.78 1.27 0.053 7. BD ( 1) C 3 - C 4 /292. BD*( 1) C 2 - H 15 2.43 1.14 0.047 7. BD ( 1) C 3 - C 4 /295. BD*( 1) C 3 - H 14 0.97 1.13 0.030 7. BD ( 1) C 3 - C 4 /296. BD*( 1) C 4 - C 5 3.68 1.26 0.061 7. BD ( 1) C 3 - C 4 /297. BD*( 1) C 4 - H 13 1.11 1.13 0.032 7. BD ( 1) C 3 - C 4 /300. BD*( 1) C 5 - C 8 3.86 1.15 0.059 8. BD ( 2) C 3 - C 4 / 58. RY*( 3) C 2 1.26 0.68 0.029 8. BD ( 2) C 3 - C 4 /288. BD*( 2) C 1 - C 2 19.28 0.28 0.066 8. BD ( 2) C 3 - C 4 /299. BD*( 2) C 5 - C 6 20.97 0.29 0.070 9. BD ( 1) C 3 - H 14 / 56. RY*( 1) C 2 1.46 1.80 0.046 9. BD ( 1) C 3 - H 14 /100. RY*( 1) C 4 1.58 1.84 0.048 9. BD ( 1) C 3 - H 14 /104. RY*( 5) C 4 0.62 2.35 0.034 9. BD ( 1) C 3 - H 14 /287. BD*( 1) C 1 - C 2 3.72 1.09 0.057 9. BD ( 1) C 3 - H 14 /291. BD*( 1) C 2 - C 3 0.56 1.09 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 4.06 1.08 0.059 9. BD ( 1) C 3 - H 14 /297. BD*( 1) C 4 - H 13 0.52 0.95 0.020 10. BD ( 1) C 4 - C 5 / 78. RY*( 1) C 3 1.51 1.94 0.049 10. BD ( 1) C 4 - C 5 / 79. RY*( 2) C 3 1.37 2.01 0.047 10. BD ( 1) C 4 - C 5 /144. RY*( 1) C 6 1.02 2.02 0.041 10. BD ( 1) C 4 - C 5 /171. RY*( 1) C 8 1.83 1.67 0.050 10. BD ( 1) C 4 - C 5 /293. BD*( 1) C 3 - C 4 3.28 1.27 0.058 10. BD ( 1) C 4 - C 5 /295. BD*( 1) C 3 - H 14 2.21 1.13 0.045 10. BD ( 1) C 4 - C 5 /297. BD*( 1) C 4 - H 13 1.06 1.13 0.031 10. BD ( 1) C 4 - C 5 /298. BD*( 1) C 5 - C 6 3.71 1.26 0.061 10. BD ( 1) C 4 - C 5 /300. BD*( 1) C 5 - C 8 2.65 1.14 0.049 10. BD ( 1) C 4 - C 5 /301. BD*( 1) C 6 - H 7 2.52 1.12 0.048 10. BD ( 1) C 4 - C 5 /304. BD*( 1) C 8 - H 12 1.20 1.11 0.033 11. BD ( 1) C 4 - H 13 / 78. RY*( 1) C 3 1.28 1.76 0.043 11. BD ( 1) C 4 - H 13 /122. RY*( 1) C 5 1.43 1.76 0.045 11. BD ( 1) C 4 - H 13 /123. RY*( 2) C 5 0.52 1.74 0.027 11. BD ( 1) C 4 - H 13 /125. RY*( 4) C 5 0.61 3.06 0.039 11. BD ( 1) C 4 - H 13 /291. BD*( 1) C 2 - C 3 3.83 1.09 0.058 11. BD ( 1) C 4 - H 13 /293. BD*( 1) C 3 - C 4 0.71 1.09 0.025 11. BD ( 1) C 4 - H 13 /295. BD*( 1) C 3 - H 14 0.51 0.95 0.020 11. BD ( 1) C 4 - H 13 /296. BD*( 1) C 4 - C 5 0.79 1.08 0.026 11. BD ( 1) C 4 - H 13 /298. BD*( 1) C 5 - C 6 4.46 1.08 0.062 12. BD ( 1) C 5 - C 6 / 34. RY*( 1) C 1 1.46 1.95 0.048 12. BD ( 1) C 5 - C 6 / 35. RY*( 2) C 1 1.39 2.02 0.048 12. BD ( 1) C 5 - C 6 /100. RY*( 1) C 4 0.96 2.01 0.040 12. BD ( 1) C 5 - C 6 /171. RY*( 1) C 8 1.87 1.67 0.050 12. BD ( 1) C 5 - C 6 /289. BD*( 1) C 1 - C 6 3.05 1.26 0.056 12. BD ( 1) C 5 - C 6 /290. BD*( 1) C 1 - H 16 2.16 1.13 0.044 12. BD ( 1) C 5 - C 6 /296. BD*( 1) C 4 - C 5 3.71 1.26 0.061 12. BD ( 1) C 5 - C 6 /297. BD*( 1) C 4 - H 13 2.66 1.13 0.049 12. BD ( 1) C 5 - C 6 /300. BD*( 1) C 5 - C 8 2.46 1.14 0.047 12. BD ( 1) C 5 - C 6 /301. BD*( 1) C 6 - H 7 1.05 1.12 0.031 12. BD ( 1) C 5 - C 6 /302. BD*( 1) C 8 - C 9 1.45 1.14 0.036 12. BD ( 1) C 5 - C 6 /303. BD*( 2) C 8 - C 9 1.22 0.72 0.029 13. BD ( 2) C 5 - C 6 / 36. RY*( 3) C 1 1.12 0.69 0.027 13. BD ( 2) C 5 - C 6 /102. RY*( 3) C 4 0.88 1.10 0.031 13. BD ( 2) C 5 - C 6 /288. BD*( 2) C 1 - C 2 21.22 0.28 0.069 13. BD ( 2) C 5 - C 6 /294. BD*( 2) C 3 - C 4 19.09 0.28 0.066 13. BD ( 2) C 5 - C 6 /302. BD*( 1) C 8 - C 9 2.00 0.70 0.037 13. BD ( 2) C 5 - C 6 /303. BD*( 2) C 8 - C 9 7.72 0.28 0.041 14. BD ( 1) C 5 - C 8 /100. RY*( 1) C 4 1.08 1.98 0.042 14. BD ( 1) C 5 - C 8 /144. RY*( 1) C 6 1.48 1.98 0.049 14. BD ( 1) C 5 - C 8 /194. RY*( 2) C 9 0.88 1.67 0.034 14. BD ( 1) C 5 - C 8 /289. BD*( 1) C 1 - C 6 2.09 1.23 0.045 14. BD ( 1) C 5 - C 8 /293. BD*( 1) C 3 - C 4 1.95 1.23 0.044 14. BD ( 1) C 5 - C 8 /296. BD*( 1) C 4 - C 5 2.54 1.22 0.050 14. BD ( 1) C 5 - C 8 /298. BD*( 1) C 5 - C 6 2.29 1.22 0.047 14. BD ( 1) C 5 - C 8 /302. BD*( 1) C 8 - C 9 3.05 1.11 0.052 14. BD ( 1) C 5 - C 8 /305. BD*( 1) C 9 - H 10 1.70 1.06 0.038 15. BD ( 1) C 6 - H 7 / 34. RY*( 1) C 1 1.29 1.77 0.043 15. BD ( 1) C 6 - H 7 /122. RY*( 1) C 5 1.69 1.76 0.049 15. BD ( 1) C 6 - H 7 /125. RY*( 4) C 5 0.92 3.06 0.048 15. BD ( 1) C 6 - H 7 /287. BD*( 1) C 1 - C 2 3.72 1.09 0.057 15. BD ( 1) C 6 - H 7 /289. BD*( 1) C 1 - C 6 0.67 1.09 0.024 15. BD ( 1) C 6 - H 7 /290. BD*( 1) C 1 - H 16 0.50 0.95 0.020 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 0.74 1.08 0.025 16. BD ( 1) C 8 - C 9 /123. RY*( 2) C 5 2.46 1.90 0.061 16. BD ( 1) C 8 - C 9 /298. BD*( 1) C 5 - C 6 1.23 1.25 0.035 16. BD ( 1) C 8 - C 9 /299. BD*( 2) C 5 - C 6 1.41 0.72 0.031 16. BD ( 1) C 8 - C 9 /300. BD*( 1) C 5 - C 8 2.09 1.13 0.043 16. BD ( 1) C 8 - C 9 /304. BD*( 1) C 8 - H 12 0.56 1.10 0.022 17. BD ( 2) C 8 - C 9 /123. RY*( 2) C 5 0.89 1.54 0.038 17. BD ( 2) C 8 - C 9 /124. RY*( 3) C 5 0.96 1.17 0.034 17. BD ( 2) C 8 - C 9 /298. BD*( 1) C 5 - C 6 0.51 0.89 0.022 17. BD ( 2) C 8 - C 9 /299. BD*( 2) C 5 - C 6 8.36 0.36 0.050 17. BD ( 2) C 8 - C 9 /303. BD*( 2) C 8 - C 9 3.82 0.35 0.033 18. BD ( 1) C 8 - H 12 /122. RY*( 1) C 5 1.04 1.77 0.038 18. BD ( 1) C 8 - H 12 /125. RY*( 4) C 5 0.61 3.07 0.039 18. BD ( 1) C 8 - H 12 /296. BD*( 1) C 4 - C 5 4.04 1.08 0.059 18. BD ( 1) C 8 - H 12 /302. BD*( 1) C 8 - C 9 1.70 0.97 0.036 18. BD ( 1) C 8 - H 12 /305. BD*( 1) C 9 - H 10 0.63 0.92 0.022 18. BD ( 1) C 8 - H 12 /306. BD*( 1) C 9 - H 11 3.84 0.92 0.053 19. BD ( 1) C 9 - H 10 /171. RY*( 1) C 8 1.45 1.53 0.042 19. BD ( 1) C 9 - H 10 /300. BD*( 1) C 5 - C 8 4.31 1.00 0.059 19. BD ( 1) C 9 - H 10 /302. BD*( 1) C 8 - C 9 1.80 1.01 0.038 19. BD ( 1) C 9 - H 10 /304. BD*( 1) C 8 - H 12 0.66 0.98 0.023 20. BD ( 1) C 9 - H 11 /172. RY*( 2) C 8 2.39 1.60 0.055 20. BD ( 1) C 9 - H 11 /302. BD*( 1) C 8 - C 9 1.29 1.01 0.032 20. BD ( 1) C 9 - H 11 /304. BD*( 1) C 8 - H 12 3.49 0.98 0.052 24. CR ( 1) C 1 / 57. RY*( 2) C 2 1.52 11.37 0.117 24. CR ( 1) C 1 /145. RY*( 2) C 6 1.35 11.21 0.110 24. CR ( 1) C 1 /291. BD*( 1) C 2 - C 3 0.69 10.60 0.076 24. CR ( 1) C 1 /298. BD*( 1) C 5 - C 6 0.80 10.60 0.082 25. CR ( 1) C 2 / 35. RY*( 2) C 1 1.44 11.36 0.114 25. CR ( 1) C 2 / 79. RY*( 2) C 3 1.36 11.35 0.111 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 0.74 10.61 0.079 26. CR ( 1) C 3 / 57. RY*( 2) C 2 1.46 11.38 0.115 26. CR ( 1) C 3 /101. RY*( 2) C 4 1.35 11.40 0.111 26. CR ( 1) C 3 /287. BD*( 1) C 1 - C 2 0.68 10.61 0.076 26. CR ( 1) C 3 /296. BD*( 1) C 4 - C 5 0.81 10.59 0.083 27. CR ( 1) C 4 / 79. RY*( 2) C 3 1.68 11.34 0.123 27. CR ( 1) C 4 /123. RY*( 2) C 5 2.23 11.25 0.141 27. CR ( 1) C 4 /291. BD*( 1) C 2 - C 3 0.75 10.60 0.080 27. CR ( 1) C 4 /298. BD*( 1) C 5 - C 6 0.78 10.59 0.082 27. CR ( 1) C 4 /300. BD*( 1) C 5 - C 8 0.92 10.47 0.088 28. CR ( 1) C 5 /101. RY*( 2) C 4 1.14 11.42 0.102 28. CR ( 1) C 5 /145. RY*( 2) C 6 1.31 11.22 0.108 28. CR ( 1) C 5 /172. RY*( 2) C 8 0.86 11.08 0.087 28. CR ( 1) C 5 /289. BD*( 1) C 1 - C 6 0.68 10.61 0.076 28. CR ( 1) C 5 /293. BD*( 1) C 3 - C 4 0.67 10.62 0.075 29. CR ( 1) C 6 / 35. RY*( 2) C 1 1.57 11.36 0.119 29. CR ( 1) C 6 /122. RY*( 1) C 5 1.43 11.27 0.114 29. CR ( 1) C 6 /123. RY*( 2) C 5 0.74 11.25 0.082 29. CR ( 1) C 6 /287. BD*( 1) C 1 - C 2 0.73 10.60 0.079 29. CR ( 1) C 6 /296. BD*( 1) C 4 - C 5 0.85 10.59 0.085 29. CR ( 1) C 6 /300. BD*( 1) C 5 - C 8 0.86 10.47 0.085 30. CR ( 1) C 8 /122. RY*( 1) C 5 0.95 11.30 0.093 30. CR ( 1) C 8 /195. RY*( 3) C 9 1.26 11.12 0.106 30. CR ( 1) C 8 /296. BD*( 1) C 4 - C 5 0.79 10.62 0.082 30. CR ( 1) C 8 /302. BD*( 1) C 8 - C 9 0.72 10.51 0.078 31. CR ( 1) C 9 /171. RY*( 1) C 8 0.50 11.06 0.067 31. CR ( 1) C 9 /172. RY*( 2) C 8 1.02 11.13 0.095 31. CR ( 1) C 9 /300. BD*( 1) C 5 - C 8 0.74 10.53 0.079 31. CR ( 1) C 9 /302. BD*( 1) C 8 - C 9 0.56 10.54 0.069 288. BD*( 2) C 1 - C 2 / 36. RY*( 3) C 1 2.39 0.41 0.069 288. BD*( 2) C 1 - C 2 / 53. RY*( 20) C 1 0.71 0.47 0.040 288. BD*( 2) C 1 - C 2 / 58. RY*( 3) C 2 2.54 0.40 0.070 288. BD*( 2) C 1 - C 2 / 76. RY*( 21) C 2 0.60 0.38 0.033 294. BD*( 2) C 3 - C 4 / 80. RY*( 3) C 3 2.31 0.44 0.071 294. BD*( 2) C 3 - C 4 / 97. RY*( 20) C 3 0.52 0.54 0.038 294. BD*( 2) C 3 - C 4 /102. RY*( 3) C 4 0.69 0.81 0.053 299. BD*( 2) C 5 - C 6 /147. RY*( 4) C 6 1.77 0.64 0.071 299. BD*( 2) C 5 - C 6 /302. BD*( 1) C 8 - C 9 0.84 0.42 0.038 303. BD*( 2) C 8 - C 9 /173. RY*( 3) C 8 1.44 1.17 0.084 303. BD*( 2) C 8 - C 9 /193. RY*( 1) C 9 2.45 1.00 0.101 303. BD*( 2) C 8 - C 9 /194. RY*( 2) C 9 0.76 0.99 0.056 303. BD*( 2) C 8 - C 9 /300. BD*( 1) C 5 - C 8 0.73 0.42 0.035 303. BD*( 2) C 8 - C 9 /302. BD*( 1) C 8 - C 9 11.38 0.43 0.138 303. BD*( 2) C 8 - C 9 /304. BD*( 1) C 8 - H 12 0.84 0.39 0.036 303. BD*( 2) C 8 - C 9 /305. BD*( 1) C 9 - H 10 1.38 0.37 0.046 303. BD*( 2) C 8 - C 9 /306. BD*( 1) C 9 - H 11 0.75 0.37 0.034 from unit 1 to unit 2 10. BD ( 1) C 4 - C 5 / 33. LP*( 1) B 18 0.17 0.73 0.011 11. BD ( 1) C 4 - H 13 / 33. LP*( 1) B 18 0.05 0.56 0.005 12. BD ( 1) C 5 - C 6 / 33. LP*( 1) B 18 0.24 0.73 0.013 13. BD ( 2) C 5 - C 6 / 33. LP*( 1) B 18 0.26 0.29 0.008 14. BD ( 1) C 5 - C 8 / 33. LP*( 1) B 18 9.49 0.70 0.082 14. BD ( 1) C 5 - C 8 /256. RY*( 2) B 18 0.20 1.44 0.015 14. BD ( 1) C 5 - C 8 /259. RY*( 5) B 18 0.09 1.99 0.012 14. BD ( 1) C 5 - C 8 /307. BD*( 1) H 17 - B 18 0.82 0.99 0.026 14. BD ( 1) C 5 - C 8 /308. BD*( 1) B 18 - H 19 0.28 1.07 0.015 16. BD ( 1) C 8 - C 9 / 33. LP*( 1) B 18 28.32 0.72 0.145 16. BD ( 1) C 8 - C 9 /250. RY*( 1) H 17 0.50 1.39 0.024 16. BD ( 1) C 8 - C 9 /251. RY*( 2) H 17 0.06 2.56 0.011 16. BD ( 1) C 8 - C 9 /255. RY*( 1) B 18 0.06 1.63 0.009 16. BD ( 1) C 8 - C 9 /257. RY*( 3) B 18 0.18 1.66 0.016 16. BD ( 1) C 8 - C 9 /260. RY*( 6) B 18 0.06 1.52 0.009 16. BD ( 1) C 8 - C 9 /261. RY*( 7) B 18 0.07 1.98 0.011 16. BD ( 1) C 8 - C 9 /307. BD*( 1) H 17 - B 18 0.11 1.02 0.009 16. BD ( 1) C 8 - C 9 /308. BD*( 1) B 18 - H 19 0.18 1.09 0.012 16. BD ( 1) C 8 - C 9 /309. BD*( 1) B 18 - H 20 0.13 1.09 0.010 17. BD ( 2) C 8 - C 9 / 33. LP*( 1) B 18 346.35 0.36 0.317 17. BD ( 2) C 8 - C 9 /251. RY*( 2) H 17 0.07 2.20 0.013 17. BD ( 2) C 8 - C 9 /254. RY*( 5) H 17 0.05 3.02 0.013 17. BD ( 2) C 8 - C 9 /255. RY*( 1) B 18 1.74 1.27 0.048 17. BD ( 2) C 8 - C 9 /257. RY*( 3) B 18 0.11 1.30 0.012 17. BD ( 2) C 8 - C 9 /258. RY*( 4) B 18 0.23 1.01 0.016 17. BD ( 2) C 8 - C 9 /260. RY*( 6) B 18 0.07 1.16 0.009 17. BD ( 2) C 8 - C 9 /262. RY*( 8) B 18 0.21 1.26 0.017 17. BD ( 2) C 8 - C 9 /264. RY*( 10) B 18 0.45 1.51 0.027 17. BD ( 2) C 8 - C 9 /265. RY*( 11) B 18 0.08 1.83 0.013 17. BD ( 2) C 8 - C 9 /269. RY*( 15) B 18 0.08 1.87 0.013 17. BD ( 2) C 8 - C 9 /270. RY*( 16) B 18 0.09 1.77 0.013 17. BD ( 2) C 8 - C 9 /272. RY*( 18) B 18 0.83 13.82 0.109 17. BD ( 2) C 8 - C 9 /274. RY*( 20) B 18 0.18 1.69 0.018 17. BD ( 2) C 8 - C 9 /275. RY*( 21) B 18 0.27 2.22 0.025 17. BD ( 2) C 8 - C 9 /277. RY*( 1) H 19 0.09 1.06 0.010 17. BD ( 2) C 8 - C 9 /307. BD*( 1) H 17 - B 18 0.24 0.66 0.013 17. BD ( 2) C 8 - C 9 /308. BD*( 1) B 18 - H 19 0.19 0.73 0.012 17. BD ( 2) C 8 - C 9 /309. BD*( 1) B 18 - H 20 0.06 0.73 0.006 18. BD ( 1) C 8 - H 12 / 33. LP*( 1) B 18 14.11 0.56 0.090 18. BD ( 1) C 8 - H 12 /255. RY*( 1) B 18 0.14 1.47 0.013 18. BD ( 1) C 8 - H 12 /256. RY*( 2) B 18 0.13 1.30 0.012 18. BD ( 1) C 8 - H 12 /259. RY*( 5) B 18 0.19 1.86 0.017 18. BD ( 1) C 8 - H 12 /272. RY*( 18) B 18 0.05 14.02 0.024 18. BD ( 1) C 8 - H 12 /282. RY*( 1) H 20 0.12 1.21 0.011 18. BD ( 1) C 8 - H 12 /307. BD*( 1) H 17 - B 18 1.54 0.86 0.033 18. BD ( 1) C 8 - H 12 /309. BD*( 1) B 18 - H 20 0.60 0.93 0.021 19. BD ( 1) C 9 - H 10 / 33. LP*( 1) B 18 9.43 0.60 0.076 19. BD ( 1) C 9 - H 10 /255. RY*( 1) B 18 0.18 1.50 0.015 19. BD ( 1) C 9 - H 10 /256. RY*( 2) B 18 0.10 1.34 0.011 19. BD ( 1) C 9 - H 10 /263. RY*( 9) B 18 0.06 1.90 0.009 19. BD ( 1) C 9 - H 10 /270. RY*( 16) B 18 0.07 2.01 0.011 19. BD ( 1) C 9 - H 10 /272. RY*( 18) B 18 0.05 14.06 0.024 19. BD ( 1) C 9 - H 10 /282. RY*( 1) H 20 0.06 1.24 0.008 19. BD ( 1) C 9 - H 10 /307. BD*( 1) H 17 - B 18 0.17 0.89 0.011 19. BD ( 1) C 9 - H 10 /308. BD*( 1) B 18 - H 19 0.92 0.97 0.027 19. BD ( 1) C 9 - H 10 /309. BD*( 1) B 18 - H 20 0.07 0.96 0.007 20. BD ( 1) C 9 - H 11 / 33. LP*( 1) B 18 6.03 0.60 0.061 20. BD ( 1) C 9 - H 11 /255. RY*( 1) B 18 0.22 1.50 0.016 20. BD ( 1) C 9 - H 11 /256. RY*( 2) B 18 0.28 1.34 0.017 20. BD ( 1) C 9 - H 11 /262. RY*( 8) B 18 0.08 1.50 0.010 20. BD ( 1) C 9 - H 11 /277. RY*( 1) H 19 0.08 1.30 0.009 20. BD ( 1) C 9 - H 11 /309. BD*( 1) B 18 - H 20 0.40 0.97 0.018 28. CR ( 1) C 5 / 33. LP*( 1) B 18 0.14 10.08 0.038 30. CR ( 1) C 8 / 33. LP*( 1) B 18 7.38 10.10 0.279 30. CR ( 1) C 8 /255. RY*( 1) B 18 0.43 11.00 0.061 30. CR ( 1) C 8 /260. RY*( 6) B 18 0.07 10.89 0.025 30. CR ( 1) C 8 /261. RY*( 7) B 18 0.12 11.35 0.033 30. CR ( 1) C 8 /264. RY*( 10) B 18 0.09 11.24 0.028 30. CR ( 1) C 8 /307. BD*( 1) H 17 - B 18 0.36 10.39 0.055 30. CR ( 1) C 8 /308. BD*( 1) B 18 - H 19 0.08 10.47 0.026 31. CR ( 1) C 9 / 33. LP*( 1) B 18 5.38 10.13 0.238 31. CR ( 1) C 9 /255. RY*( 1) B 18 0.48 11.03 0.065 31. CR ( 1) C 9 /258. RY*( 4) B 18 0.06 10.77 0.023 31. CR ( 1) C 9 /307. BD*( 1) H 17 - B 18 0.22 10.42 0.043 31. CR ( 1) C 9 /308. BD*( 1) B 18 - H 19 0.09 10.50 0.027 303. BD*( 2) C 8 - C 9 / 33. LP*( 1) B 18 4.01 0.02 0.011 303. BD*( 2) C 8 - C 9 /250. RY*( 1) H 17 0.17 0.68 0.022 303. BD*( 2) C 8 - C 9 /251. RY*( 2) H 17 0.07 1.85 0.024 303. BD*( 2) C 8 - C 9 /258. RY*( 4) B 18 0.13 0.66 0.019 303. BD*( 2) C 8 - C 9 /259. RY*( 5) B 18 0.21 1.31 0.034 303. BD*( 2) C 8 - C 9 /261. RY*( 7) B 18 0.06 1.27 0.018 303. BD*( 2) C 8 - C 9 /263. RY*( 9) B 18 0.08 1.31 0.021 303. BD*( 2) C 8 - C 9 /264. RY*( 10) B 18 0.09 1.16 0.022 303. BD*( 2) C 8 - C 9 /265. RY*( 11) B 18 0.09 1.48 0.024 303. BD*( 2) C 8 - C 9 /267. RY*( 13) B 18 0.11 0.83 0.019 303. BD*( 2) C 8 - C 9 /275. RY*( 21) B 18 0.09 1.88 0.027 303. BD*( 2) C 8 - C 9 /307. BD*( 1) H 17 - B 18 1.54 0.31 0.044 303. BD*( 2) C 8 - C 9 /308. BD*( 1) B 18 - H 19 1.06 0.39 0.041 303. BD*( 2) C 8 - C 9 /309. BD*( 1) B 18 - H 20 0.58 0.38 0.031 from unit 2 to unit 1 21. BD ( 1) H 17 - B 18 /173. RY*( 3) C 8 0.14 1.55 0.015 21. BD ( 1) H 17 - B 18 /196. RY*( 4) C 9 0.35 1.80 0.025 21. BD ( 1) H 17 - B 18 /198. RY*( 6) C 9 0.15 1.52 0.015 21. BD ( 1) H 17 - B 18 /199. RY*( 7) C 9 0.16 1.47 0.015 21. BD ( 1) H 17 - B 18 /203. RY*( 11) C 9 0.06 1.74 0.010 21. BD ( 1) H 17 - B 18 /209. RY*( 17) C 9 0.23 22.71 0.070 21. BD ( 1) H 17 - B 18 /300. BD*( 1) C 5 - C 8 0.15 0.80 0.010 21. BD ( 1) H 17 - B 18 /302. BD*( 1) C 8 - C 9 0.82 0.81 0.025 21. BD ( 1) H 17 - B 18 /303. BD*( 2) C 8 - C 9 54.85 0.38 0.130 21. BD ( 1) H 17 - B 18 /304. BD*( 1) C 8 - H 12 0.13 0.77 0.010 21. BD ( 1) H 17 - B 18 /305. BD*( 1) C 9 - H 10 1.79 0.75 0.036 21. BD ( 1) H 17 - B 18 /306. BD*( 1) C 9 - H 11 1.14 0.75 0.028 22. BD ( 1) B 18 - H 19 /130. RY*( 9) C 5 0.06 2.15 0.010 22. BD ( 1) B 18 - H 19 /172. RY*( 2) C 8 0.22 1.42 0.016 22. BD ( 1) B 18 - H 19 /187. RY*( 17) C 8 0.06 1.81 0.010 22. BD ( 1) B 18 - H 19 /194. RY*( 2) C 9 0.16 1.39 0.013 22. BD ( 1) B 18 - H 19 /195. RY*( 3) C 9 0.08 1.45 0.010 22. BD ( 1) B 18 - H 19 /294. BD*( 2) C 3 - C 4 0.14 0.42 0.007 22. BD ( 1) B 18 - H 19 /298. BD*( 1) C 5 - C 6 0.09 0.95 0.008 22. BD ( 1) B 18 - H 19 /299. BD*( 2) C 5 - C 6 0.21 0.42 0.009 22. BD ( 1) B 18 - H 19 /300. BD*( 1) C 5 - C 8 0.27 0.83 0.013 22. BD ( 1) B 18 - H 19 /302. BD*( 1) C 8 - C 9 0.09 0.84 0.008 22. BD ( 1) B 18 - H 19 /303. BD*( 2) C 8 - C 9 4.55 0.41 0.042 22. BD ( 1) B 18 - H 19 /304. BD*( 1) C 8 - H 12 0.10 0.80 0.008 22. BD ( 1) B 18 - H 19 /305. BD*( 1) C 9 - H 10 0.35 0.78 0.015 23. BD ( 1) B 18 - H 20 /171. RY*( 1) C 8 0.35 1.36 0.020 23. BD ( 1) B 18 - H 20 /193. RY*( 1) C 9 0.12 1.41 0.011 23. BD ( 1) B 18 - H 20 /197. RY*( 5) C 9 0.07 1.43 0.009 23. BD ( 1) B 18 - H 20 /225. RY*( 1) H 12 0.08 1.62 0.010 23. BD ( 1) B 18 - H 20 /299. BD*( 2) C 5 - C 6 0.13 0.42 0.007 23. BD ( 1) B 18 - H 20 /300. BD*( 1) C 5 - C 8 0.54 0.83 0.019 23. BD ( 1) B 18 - H 20 /302. BD*( 1) C 8 - C 9 0.11 0.84 0.009 23. BD ( 1) B 18 - H 20 /303. BD*( 2) C 8 - C 9 2.64 0.41 0.032 23. BD ( 1) B 18 - H 20 /304. BD*( 1) C 8 - H 12 0.70 0.80 0.021 23. BD ( 1) B 18 - H 20 /305. BD*( 1) C 9 - H 10 0.10 0.78 0.008 23. BD ( 1) B 18 - H 20 /306. BD*( 1) C 9 - H 11 0.56 0.78 0.019 32. CR ( 1) B 18 /171. RY*( 1) C 8 0.05 7.59 0.018 32. CR ( 1) B 18 /172. RY*( 2) C 8 0.13 7.65 0.028 32. CR ( 1) B 18 /173. RY*( 3) C 8 0.17 7.81 0.033 32. CR ( 1) B 18 /193. RY*( 1) C 9 0.15 7.64 0.030 32. CR ( 1) B 18 /194. RY*( 2) C 9 0.08 7.62 0.023 32. CR ( 1) B 18 /196. RY*( 4) C 9 0.06 8.06 0.019 32. CR ( 1) B 18 /300. BD*( 1) C 5 - C 8 0.05 7.06 0.017 33. LP*( 1) B 18 /124. RY*( 3) C 5 0.07 0.81 0.014 33. LP*( 1) B 18 /126. RY*( 5) C 5 0.06 2.38 0.022 33. LP*( 1) B 18 /129. RY*( 8) C 5 0.08 1.09 0.017 33. LP*( 1) B 18 /130. RY*( 9) C 5 0.09 1.72 0.023 33. LP*( 1) B 18 /173. RY*( 3) C 8 0.29 1.15 0.033 33. LP*( 1) B 18 /175. RY*( 5) C 8 0.51 1.62 0.053 33. LP*( 1) B 18 /178. RY*( 8) C 8 0.06 2.02 0.020 33. LP*( 1) B 18 /179. RY*( 9) C 8 0.28 1.31 0.035 33. LP*( 1) B 18 /184. RY*( 14) C 8 0.24 2.48 0.044 33. LP*( 1) B 18 /185. RY*( 15) C 8 0.28 22.31 0.144 33. LP*( 1) B 18 /187. RY*( 17) C 8 0.13 1.39 0.024 33. LP*( 1) B 18 /193. RY*( 1) C 9 0.06 0.98 0.014 33. LP*( 1) B 18 /194. RY*( 2) C 9 0.07 0.97 0.015 33. LP*( 1) B 18 /195. RY*( 3) C 9 0.22 1.03 0.028 33. LP*( 1) B 18 /196. RY*( 4) C 9 0.34 1.40 0.040 33. LP*( 1) B 18 /197. RY*( 5) C 9 0.08 1.00 0.017 33. LP*( 1) B 18 /198. RY*( 6) C 9 0.37 1.13 0.038 33. LP*( 1) B 18 /202. RY*( 10) C 9 0.07 1.50 0.019 33. LP*( 1) B 18 /209. RY*( 17) C 9 0.08 22.31 0.079 33. LP*( 1) B 18 /213. RY*( 21) C 9 0.18 0.83 0.022 33. LP*( 1) B 18 /214. RY*( 22) C 9 0.07 3.21 0.027 33. LP*( 1) B 18 /296. BD*( 1) C 4 - C 5 0.20 0.52 0.018 33. LP*( 1) B 18 /300. BD*( 1) C 5 - C 8 0.14 0.40 0.014 33. LP*( 1) B 18 /304. BD*( 1) C 8 - H 12 0.27 0.38 0.018 33. LP*( 1) B 18 /305. BD*( 1) C 9 - H 10 0.19 0.36 0.015 within unit 2 21. BD ( 1) H 17 - B 18 / 33. LP*( 1) B 18 9.98 0.40 0.058 21. BD ( 1) H 17 - B 18 /307. BD*( 1) H 17 - B 18 0.51 0.69 0.018 22. BD ( 1) B 18 - H 19 / 33. LP*( 1) B 18 2.57 0.42 0.033 22. BD ( 1) B 18 - H 19 /309. BD*( 1) B 18 - H 20 0.66 0.79 0.021 23. BD ( 1) B 18 - H 20 / 33. LP*( 1) B 18 2.55 0.43 0.033 23. BD ( 1) B 18 - H 20 /308. BD*( 1) B 18 - H 19 0.69 0.80 0.021 32. CR ( 1) B 18 / 33. LP*( 1) B 18 5.82 6.65 0.201 32. CR ( 1) B 18 /250. RY*( 1) H 17 0.53 7.32 0.056 33. LP*( 1) B 18 /250. RY*( 1) H 17 0.83 0.66 0.043 33. LP*( 1) B 18 /255. RY*( 1) B 18 2.53 0.90 0.088 33. LP*( 1) B 18 /264. RY*( 10) B 18 0.72 1.14 0.053 33. LP*( 1) B 18 /272. RY*( 18) B 18 1.26 13.46 0.240 33. LP*( 1) B 18 /307. BD*( 1) H 17 - B 18 2.95 0.29 0.054 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H8) 1. BD ( 1) C 1 - C 2 1.97864 -0.69914 289(g),291(g),301(v),295(v) 145(v),79(v),78(v),144(v) 292(g),290(g) 2. BD ( 2) C 1 - C 2 1.66977 -0.25213 294(v),299(v),80(v),147(v) 3. BD ( 1) C 1 - C 6 1.97749 -0.69849 300(v),298(g),287(g),292(v) 123(v),57(v),56(v),301(g) 290(g),122(v) 4. BD ( 1) C 1 - H 16 1.97909 -0.51638 298(v),291(v),144(v),56(v) 289(g),287(g),148(v) 5. BD ( 1) C 2 - C 3 1.97864 -0.69706 293(g),287(g),290(v),297(v) 101(v),35(v),34(v),100(v) 292(g),295(g) 6. BD ( 1) C 2 - H 15 1.97950 -0.51654 293(v),289(v),78(v),34(v) 287(g),291(g) 7. BD ( 1) C 3 - C 4 1.97779 -0.70054 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 1.68125 -0.25340 299(v),288(v),58(v) 9. BD ( 1) C 3 - H 14 1.97921 -0.51603 296(v),287(v),100(v),56(v) 104(v),293(g),291(g),297(v) 10. BD ( 1) C 4 - C 5 1.97112 -0.69366 298(g),293(g),300(g),301(v) 295(v),171(v),78(v),79(v) 304(v),297(g),144(v),33(r) 11. BD ( 1) C 4 - H 13 1.97764 -0.51755 298(v),291(v),122(v),78(v) 296(g),293(g),125(v),123(v) 295(v),33(r) 12. BD ( 1) C 5 - C 6 1.97040 -0.69287 296(g),289(g),297(v),300(g) 290(v),171(v),34(v),303(v) 302(v),35(v),301(g),100(v) 33(r) 13. BD ( 2) C 5 - C 6 1.64626 -0.25048 288(v),294(v),303(v),302(v) 36(v),102(v),33(r) 14. BD ( 1) C 5 - C 8 1.97050 -0.65657 33(r),302(g),296(g),298(g) 289(v),293(v),305(v),144(v) 100(v),194(v),307(r),308(r) 256(r),259(r) 15. BD ( 1) C 6 - H 7 1.97845 -0.51587 296(v),287(v),122(v),34(v) 125(v),298(g),289(g) 16. BD ( 1) C 8 - C 9 1.97509 -0.68234 33(r),123(v),300(g),299(v) 298(v),304(g),250(r),257(r) 308(r),309(r),307(r),261(r) 251(r),260(r),255(r) 17. BD ( 2) C 8 - C 9 1.52889 -0.32295 33(r),299(v),303(g),255(r) 124(v),123(v),272(r),298(v) 264(r),275(r),307(r),258(r) 262(r),308(r),274(r),257(r) 270(r),277(r),269(r),265(r) 251(r),260(r),309(r),254(r) 18. BD ( 1) C 8 - H 12 1.95975 -0.52222 33(r),296(v),306(v),302(g) 307(r),122(v),305(v),125(v) 309(r),259(r),255(r),256(r) 282(r),272(r) 19. BD ( 1) C 9 - H 10 1.96951 -0.55924 33(r),300(v),302(g),171(v) 308(r),304(v),255(r),307(r) 256(r),270(r),309(r),282(r) 263(r),272(r) 20. BD ( 1) C 9 - H 11 1.97947 -0.56115 33(r),304(v),172(v),302(g) 309(r),256(r),255(r),277(r) 262(r) 24. CR ( 1) C 1 1.99915 -10.03083 57(v),145(v),298(v),291(v) 25. CR ( 1) C 2 1.99915 -10.02941 35(v),79(v),293(v),289(v) 26. CR ( 1) C 3 1.99916 -10.03169 57(v),101(v),296(v),287(v) 27. CR ( 1) C 4 1.99905 -10.02835 123(v),79(v),300(v),298(v) 291(v) 28. CR ( 1) C 5 1.99898 -10.04252 145(v),101(v),172(v),289(v) 293(v),33(r) 29. CR ( 1) C 6 1.99905 -10.02859 35(v),122(v),300(v),296(v) 123(v),287(v) 30. CR ( 1) C 8 1.99902 -10.05523 33(r),195(v),122(v),296(v) 302(g),255(r),307(r),261(r) 264(r),308(r),260(r) 31. CR ( 1) C 9 1.99914 -10.08684 33(r),172(v),300(v),302(g) 171(v),255(r),307(r),308(r) 258(r) 34. RY*( 1) C 1 0.00649 1.25657 35. RY*( 2) C 1 0.00220 1.32907 36. RY*( 3) C 1 0.00094 0.44337 37. RY*( 4) C 1 0.00075 1.75691 38. RY*( 5) C 1 0.00056 1.73339 39. RY*( 6) C 1 0.00040 2.98468 40. RY*( 7) C 1 0.00018 2.39561 41. RY*( 8) C 1 0.00011 1.89250 42. RY*( 9) C 1 0.00007 1.71813 43. RY*( 10) C 1 0.00005 2.20818 44. RY*( 11) C 1 0.00004 2.55943 45. RY*( 12) C 1 0.00002 3.16019 46. RY*( 13) C 1 0.00000 20.27444 47. RY*( 14) C 1 0.00001 1.69823 48. RY*( 15) C 1 0.00000 2.23054 49. RY*( 16) C 1 0.00001 1.38763 50. RY*( 17) C 1 0.00000 1.79094 51. RY*( 18) C 1 0.00000 2.56459 52. RY*( 19) C 1 0.00001 2.00130 53. RY*( 20) C 1 0.00000 0.49644 54. RY*( 21) C 1 0.00000 2.79731 55. RY*( 22) C 1 0.00000 3.32998 56. RY*( 1) C 2 0.00634 1.28502 57. RY*( 2) C 2 0.00217 1.34413 58. RY*( 3) C 2 0.00117 0.42924 59. RY*( 4) C 2 0.00073 1.83281 60. RY*( 5) C 2 0.00067 1.40335 61. RY*( 6) C 2 0.00036 3.06272 62. RY*( 7) C 2 0.00018 2.04567 63. RY*( 8) C 2 0.00013 1.49220 64. RY*( 9) C 2 0.00006 2.64784 65. RY*( 10) C 2 0.00005 2.28011 66. RY*( 11) C 2 0.00003 2.77066 67. RY*( 12) C 2 0.00000 2.79255 68. RY*( 13) C 2 0.00001 2.35863 69. RY*( 14) C 2 0.00001 2.38915 70. RY*( 15) C 2 0.00000 1.32687 71. RY*( 16) C 2 0.00000 2.91528 72. RY*( 17) C 2 0.00000 1.65076 73. RY*( 18) C 2 0.00000 1.41730 74. RY*( 19) C 2 0.00000 2.62417 75. RY*( 20) C 2 0.00000 20.02877 76. RY*( 21) C 2 0.00000 0.41161 77. RY*( 22) C 2 0.00000 3.49419 78. RY*( 1) C 3 0.00664 1.24532 79. RY*( 2) C 3 0.00218 1.31658 80. RY*( 3) C 3 0.00094 0.47534 81. RY*( 4) C 3 0.00074 1.83549 82. RY*( 5) C 3 0.00057 1.74072 83. RY*( 6) C 3 0.00040 2.82120 84. RY*( 7) C 3 0.00017 2.37738 85. RY*( 8) C 3 0.00012 2.02451 86. RY*( 9) C 3 0.00006 1.19748 87. RY*( 10) C 3 0.00004 2.85495 88. RY*( 11) C 3 0.00003 2.44481 89. RY*( 12) C 3 0.00003 2.26379 90. RY*( 13) C 3 0.00000 1.87025 91. RY*( 14) C 3 0.00001 2.96301 92. RY*( 15) C 3 0.00000 19.45257 93. RY*( 16) C 3 0.00001 1.75492 94. RY*( 17) C 3 0.00000 1.45409 95. RY*( 18) C 3 0.00000 2.93865 96. RY*( 19) C 3 0.00001 2.26530 97. RY*( 20) C 3 0.00000 0.57279 98. RY*( 21) C 3 0.00001 2.79518 99. RY*( 22) C 3 0.00000 3.36298 100. RY*( 1) C 4 0.00568 1.32052 101. RY*( 2) C 4 0.00224 1.37298 102. RY*( 3) C 4 0.00089 0.84462 103. RY*( 4) C 4 0.00087 1.42956 104. RY*( 5) C 4 0.00054 1.83816 105. RY*( 6) C 4 0.00040 2.72445 106. RY*( 7) C 4 0.00027 1.03463 107. RY*( 8) C 4 0.00021 1.20756 108. RY*( 9) C 4 0.00015 1.01024 109. RY*( 10) C 4 0.00015 2.28511 110. RY*( 11) C 4 0.00009 2.71334 111. RY*( 12) C 4 0.00006 1.48926 112. RY*( 13) C 4 0.00003 1.25361 113. RY*( 14) C 4 0.00003 4.17851 114. RY*( 15) C 4 0.00000 19.79800 115. RY*( 16) C 4 0.00001 2.41454 116. RY*( 17) C 4 0.00000 2.58680 117. RY*( 18) C 4 0.00001 2.07851 118. RY*( 19) C 4 0.00000 2.84160 119. RY*( 20) C 4 0.00001 2.73066 120. RY*( 21) C 4 0.00000 2.41022 121. RY*( 22) C 4 0.00000 3.50098 122. RY*( 1) C 5 0.00771 1.24502 123. RY*( 2) C 5 0.00602 1.21836 124. RY*( 3) C 5 0.00217 0.84552 125. RY*( 4) C 5 0.00152 2.54720 126. RY*( 5) C 5 0.00096 2.41678 127. RY*( 6) C 5 0.00050 2.86350 128. RY*( 7) C 5 0.00041 1.37198 129. RY*( 8) C 5 0.00038 1.12748 130. RY*( 9) C 5 0.00029 1.76444 131. RY*( 10) C 5 0.00012 3.87132 132. RY*( 11) C 5 0.00012 2.06716 133. RY*( 12) C 5 0.00006 3.21430 134. RY*( 13) C 5 0.00007 2.79407 135. RY*( 14) C 5 0.00006 1.63189 136. RY*( 15) C 5 0.00003 2.79399 137. RY*( 16) C 5 0.00003 3.08792 138. RY*( 17) C 5 0.00002 1.87287 139. RY*( 18) C 5 0.00000 1.25798 140. RY*( 19) C 5 0.00000 2.84543 141. RY*( 20) C 5 0.00000 18.98984 142. RY*( 21) C 5 0.00000 1.51658 143. RY*( 22) C 5 0.00000 3.40548 144. RY*( 1) C 6 0.00609 1.32508 145. RY*( 2) C 6 0.00205 1.17903 146. RY*( 3) C 6 0.00105 1.73575 147. RY*( 4) C 6 0.00092 0.67368 148. RY*( 5) C 6 0.00055 1.40919 149. RY*( 6) C 6 0.00042 2.39061 150. RY*( 7) C 6 0.00034 1.96170 151. RY*( 8) C 6 0.00019 2.16178 152. RY*( 9) C 6 0.00015 0.84512 153. RY*( 10) C 6 0.00007 2.07974 154. RY*( 11) C 6 0.00006 2.11423 155. RY*( 12) C 6 0.00003 1.92152 156. RY*( 13) C 6 0.00003 2.75928 157. RY*( 14) C 6 0.00002 3.23515 158. RY*( 15) C 6 0.00000 2.81800 159. RY*( 16) C 6 0.00000 1.65568 160. RY*( 17) C 6 0.00001 1.26522 161. RY*( 18) C 6 0.00000 3.00246 162. RY*( 19) C 6 0.00001 2.52611 163. RY*( 20) C 6 0.00000 2.59290 164. RY*( 21) C 6 0.00000 19.50508 165. RY*( 22) C 6 0.00000 3.56039 166. RY*( 1) H 7 0.00079 1.27812 167. RY*( 2) H 7 0.00020 1.94601 168. RY*( 3) H 7 0.00015 2.19368 169. RY*( 4) H 7 0.00005 2.52784 170. RY*( 5) H 7 0.00005 2.60817 171. RY*( 1) C 8 0.00778 0.97232 172. RY*( 2) C 8 0.00277 1.03946 173. RY*( 3) C 8 0.00098 1.19096 174. RY*( 4) C 8 0.00079 1.38118 175. RY*( 5) C 8 0.00049 1.66119 176. RY*( 6) C 8 0.00038 1.74399 177. RY*( 7) C 8 0.00032 1.62215 178. RY*( 8) C 8 0.00028 2.06313 179. RY*( 9) C 8 0.00018 1.34765 180. RY*( 10) C 8 0.00012 1.63280 181. RY*( 11) C 8 0.00009 2.15798 182. RY*( 12) C 8 0.00007 1.80728 183. RY*( 13) C 8 0.00003 2.92485 184. RY*( 14) C 8 0.00002 2.52057 185. RY*( 15) C 8 0.00000 22.34716 186. RY*( 16) C 8 0.00000 2.79945 187. RY*( 17) C 8 0.00001 1.42722 188. RY*( 18) C 8 0.00001 1.84253 189. RY*( 19) C 8 0.00001 2.41117 190. RY*( 20) C 8 0.00001 3.07130 191. RY*( 21) C 8 0.00000 2.88984 192. RY*( 22) C 8 0.00001 2.84378 193. RY*( 1) C 9 0.00277 1.02069 194. RY*( 2) C 9 0.00255 1.00996 195. RY*( 3) C 9 0.00111 1.06687 196. RY*( 4) C 9 0.00030 1.44458 197. RY*( 5) C 9 0.00025 1.04071 198. RY*( 6) C 9 0.00021 1.16985 199. RY*( 7) C 9 0.00012 1.11742 200. RY*( 8) C 9 0.00009 1.68505 201. RY*( 9) C 9 0.00007 1.22766 202. RY*( 10) C 9 0.00004 1.53756 203. RY*( 11) C 9 0.00003 1.38676 204. RY*( 12) C 9 0.00000 2.80810 205. RY*( 13) C 9 0.00000 0.67799 206. RY*( 14) C 9 0.00000 3.27477 207. RY*( 15) C 9 0.00001 2.35670 208. RY*( 16) C 9 0.00000 2.97093 209. RY*( 17) C 9 0.00000 22.35269 210. RY*( 18) C 9 0.00000 3.03389 211. RY*( 19) C 9 0.00001 2.53017 212. RY*( 20) C 9 0.00001 2.96269 213. RY*( 21) C 9 0.00000 0.86775 214. RY*( 22) C 9 0.00000 3.24937 215. RY*( 1) H 10 0.00070 1.07852 216. RY*( 2) H 10 0.00018 1.71068 217. RY*( 3) H 10 0.00012 2.16202 218. RY*( 4) H 10 0.00005 2.34421 219. RY*( 5) H 10 0.00004 2.62951 220. RY*( 1) H 11 0.00097 0.83430 221. RY*( 2) H 11 0.00018 1.97198 222. RY*( 3) H 11 0.00012 2.24938 223. RY*( 4) H 11 0.00012 2.23192 224. RY*( 5) H 11 0.00004 2.62853 225. RY*( 1) H 12 0.00064 1.23000 226. RY*( 2) H 12 0.00027 2.00109 227. RY*( 3) H 12 0.00014 2.26174 228. RY*( 4) H 12 0.00008 2.53041 229. RY*( 5) H 12 0.00004 2.55735 230. RY*( 1) H 13 0.00082 1.37008 231. RY*( 2) H 13 0.00021 1.94591 232. RY*( 3) H 13 0.00014 2.15061 233. RY*( 4) H 13 0.00006 2.56093 234. RY*( 5) H 13 0.00004 2.60681 235. RY*( 1) H 14 0.00056 1.16971 236. RY*( 2) H 14 0.00020 1.91937 237. RY*( 3) H 14 0.00016 2.14638 238. RY*( 4) H 14 0.00005 2.56226 239. RY*( 5) H 14 0.00004 2.66982 240. RY*( 1) H 15 0.00047 1.16051 241. RY*( 2) H 15 0.00021 1.91933 242. RY*( 3) H 15 0.00016 2.13447 243. RY*( 4) H 15 0.00005 2.55017 244. RY*( 5) H 15 0.00003 2.65080 245. RY*( 1) H 16 0.00055 1.13084 246. RY*( 2) H 16 0.00020 1.91869 247. RY*( 3) H 16 0.00016 2.14750 248. RY*( 4) H 16 0.00005 2.60804 249. RY*( 5) H 16 0.00005 2.61945 287. BD*( 1) C 1 - C 2 0.01625 0.57491 288. BD*( 2) C 1 - C 2 0.33175 0.03003 294(v),299(v),58(g),36(g) 53(g),76(g) 289. BD*( 1) C 1 - C 6 0.01481 0.57181 290. BD*( 1) C 1 - H 16 0.01381 0.43372 291. BD*( 1) C 2 - C 3 0.01638 0.57004 292. BD*( 1) C 2 - H 15 0.01401 0.43538 293. BD*( 1) C 3 - C 4 0.01509 0.57695 294. BD*( 2) C 3 - C 4 0.31981 0.03079 288(v),299(v),80(g),102(g) 303(r),97(g),33(r) 295. BD*( 1) C 3 - H 14 0.01395 0.43270 296. BD*( 1) C 4 - C 5 0.02561 0.56270 297. BD*( 1) C 4 - H 13 0.01466 0.43220 298. BD*( 1) C 5 - C 6 0.02215 0.56472 299. BD*( 2) C 5 - C 6 0.35639 0.03275 294(v),288(v),303(v),147(g) 33(r),302(v) 300. BD*( 1) C 5 - C 8 0.02938 0.44475 301. BD*( 1) C 6 - H 7 0.01462 0.42779 302. BD*( 1) C 8 - C 9 0.03273 0.45183 303. BD*( 2) C 8 - C 9 0.37544 0.02471 299(v),302(g),193(g),33(r) 307(r),173(g),305(g),308(r) 304(g),194(g),294(r),306(g) 300(g),309(r),259(r),250(r) 258(r),267(r),264(r),265(r) 275(r),263(r),251(r),261(r) 304. BD*( 1) C 8 - H 12 0.02007 0.41678 305. BD*( 1) C 9 - H 10 0.01960 0.39869 306. BD*( 1) C 9 - H 11 0.01783 0.39706 ------------------------------- Total Lewis 54.12115 ( 96.7894%) Valence non-Lewis 1.68436 ( 3.0123%) Rydberg non-Lewis 0.11086 ( 0.1983%) ------------------------------- Total unit 1 55.91638 (100.0000%) Charge unit 1 0.08362 Molecular unit 2 (H3B) 21. BD ( 1) H 17 - B 18 1.67322 -0.35502 303(r),33(g),305(r),306(r) 302(r),307(g),196(r),209(r) 199(r),198(r),300(r),173(r) 304(r),203(r) 22. BD ( 1) B 18 - H 19 1.94883 -0.38462 303(r),33(g),309(g),305(r) 300(r),299(r),172(r),294(r) 194(r),304(r),302(r),298(r) 195(r),187(r),130(r) 23. BD ( 1) B 18 - H 20 1.96466 -0.38574 33(g),303(r),304(r),308(g) 306(r),300(r),171(r),299(r) 193(r),302(r),305(r),225(r) 197(r) 32. CR ( 1) B 18 1.99919 -6.61436 33(g),250(v),173(r),193(r) 172(r),194(r),196(r),300(r) 171(r) 33. LP*( 1) B 18 0.47276 0.04036 307(g),255(g),303(r),299(r) 272(g),250(v),264(g),294(r) 175(r),198(r),196(r),173(r) 179(r),185(r),304(r),184(r) 195(r),296(r),305(r),213(r) 300(r),187(r),130(r),197(r) 209(r),129(r),202(r),194(r) 124(r),214(r),126(r),178(r) 193(r) 250. RY*( 1) H 17 0.00148 0.70277 251. RY*( 2) H 17 0.00023 1.87835 252. RY*( 3) H 17 0.00009 1.82274 253. RY*( 4) H 17 0.00006 2.26307 254. RY*( 5) H 17 0.00001 2.69847 255. RY*( 1) B 18 0.00180 0.94289 256. RY*( 2) B 18 0.00093 0.77994 257. RY*( 3) B 18 0.00039 0.97680 258. RY*( 4) B 18 0.00022 0.68223 259. RY*( 5) B 18 0.00018 1.33751 260. RY*( 6) B 18 0.00014 0.83919 261. RY*( 7) B 18 0.00012 1.29420 262. RY*( 8) B 18 0.00007 0.94159 263. RY*( 9) B 18 0.00004 1.33668 264. RY*( 10) B 18 0.00003 1.18376 265. RY*( 11) B 18 0.00000 1.50206 266. RY*( 12) B 18 0.00000 1.03115 267. RY*( 13) B 18 0.00001 0.85426 268. RY*( 14) B 18 0.00001 1.62058 269. RY*( 15) B 18 0.00000 1.54927 270. RY*( 16) B 18 0.00001 1.44625 271. RY*( 17) B 18 0.00000 1.92507 272. RY*( 18) B 18 0.00000 13.50184 273. RY*( 19) B 18 0.00000 2.14285 274. RY*( 20) B 18 0.00000 1.36454 275. RY*( 21) B 18 0.00000 1.90022 276. RY*( 22) B 18 0.00000 1.39033 277. RY*( 1) H 19 0.00051 0.74058 278. RY*( 2) H 19 0.00009 1.90496 279. RY*( 3) H 19 0.00007 2.38693 280. RY*( 4) H 19 0.00003 2.33331 281. RY*( 5) H 19 0.00001 2.18795 282. RY*( 1) H 20 0.00050 0.68423 283. RY*( 2) H 20 0.00010 2.30349 284. RY*( 3) H 20 0.00003 2.43154 285. RY*( 4) H 20 0.00002 1.97548 286. RY*( 5) H 20 0.00000 2.13229 307. BD*( 1) H 17 - B 18 0.00818 0.33362 308. BD*( 1) B 18 - H 19 0.00534 0.41095 309. BD*( 1) B 18 - H 20 0.00423 0.40540 ------------------------------- Total Lewis 7.58590 ( 93.8429%) Valence non-Lewis 0.49051 ( 6.0679%) Rydberg non-Lewis 0.00721 ( 0.0892%) ------------------------------- Total unit 2 8.08362 (100.0000%) Charge unit 2 -0.08362 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\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 an ti-Markovnikov BH3 styrene TS\\0,1\C\C,1,1.389411661\C,2,1.39283606,1, 119.3430356\C,3,1.388012896,2,120.4266857,1,-0.12584814,0\C,4,1.398721 021,3,120.798507,2,-0.29664071,0\C,1,1.390984579,2,120.1437277,3,0.235 38377,0\H,6,1.08459697,1,119.6002354,2,-179.9898252,0\C,5,1.485637487, 6,118.5287894,1,178.3449586,0\C,8,1.398763641,5,124.1390921,6,-153.370 9151,0\H,9,1.080836308,8,120.1448494,5,152.8648783,0\H,9,1.0820861,8,1 20.5658485,5,-4.23384028,0\H,8,1.082027114,5,114.3585661,6,0.42254917, 0\H,4,1.083686738,5,120.1177582,6,-178.0615083,0\H,3,1.083732432,4,119 .5838036,5,-179.8516098,0\H,2,1.083287432,1,120.3775772,6,179.8934938, 0\H,1,1.083656954,2,120.1744878,3,-179.6807728,0\H,9,1.734288634,2,113 .1441771,3,-59.57241111,0\B,8,1.791221318,2,118.4625738,3,-55.73748803 ,0\H,18,1.188511974,1,70.59309305,2,-42.34299177,0\H,18,1.190580981,19 ,123.8581713,1,108.5167604,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-3 36.3695566\RMSD=8.320e-09\Dipole=-0.0543119,-0.8894021,0.0486933\Quadr upole=2.401449,-5.2676762,2.8662271,-5.1601894,0.6176869,1.3894369\PG= C01 [X(C8H11B1)]\\@ The archive entry for this job was punched. HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 0 hours 8 minutes 7.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 31.3 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 2 04:59:09 2026.