Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199569/Gau-601607.inp" -scrdir="/scratch/webmo-1704971/199569/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 601608. 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 18-Jan-2025 ****************************************** ---------------------------------------------------- #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; ----------------- C14H10 anthracene ----------------- 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 C 9 B9 8 A8 5 D7 0 C 10 B10 9 A9 8 D8 0 H 11 B11 10 A10 9 D9 0 C 10 B12 9 A11 8 D10 0 C 13 B13 10 A12 9 D11 0 C 14 B14 13 A13 10 D12 0 C 9 B15 8 A14 5 D13 0 H 16 B16 9 A15 8 D14 0 H 15 B17 16 A16 9 D15 0 H 14 B18 15 A17 16 D16 0 H 13 B19 14 A18 15 D17 0 H 8 B20 5 A19 6 D18 0 H 3 B21 4 A20 5 D19 0 H 2 B22 1 A21 6 D20 0 H 1 B23 2 A22 3 D21 0 Variables: B1 1.42236 B2 1.36451 B3 1.4266 B4 1.44102 B5 1.36451 B6 1.08445 B7 1.3959 B8 1.3959 B9 1.44102 B10 1.3959 B11 1.08531 B12 1.4266 B13 1.36451 B14 1.42236 B15 1.4266 B16 1.08445 B17 1.08354 B18 1.08354 B19 1.08445 B20 1.08531 B21 1.08445 B22 1.08354 B23 1.08354 A1 120.45266 A2 120.97759 A3 118.56975 A4 120.45266 A5 120.4106 A6 122.32536 A7 121.79022 A8 119.10489 A9 119.10489 A10 119.10489 A11 118.56975 A12 120.97759 A13 120.45266 A14 122.32536 A15 118.61181 A16 120.07377 A17 119.47357 A18 120.4106 A19 119.10489 A20 118.61181 A21 119.47357 A22 119.47357 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 0. D8 0. D9 180. D10 180. D11 0. D12 0. D13 180. D14 0. D15 180. D16 180. D17 180. D18 0. D19 180. D20 180. D21 180. 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 1.422360 3 6 0 1.176276 0.000000 2.113931 4 6 0 2.429166 0.000000 1.431691 5 6 0 2.429166 0.000000 -0.009331 6 6 0 1.176276 0.000000 -0.691571 7 1 0 1.175480 0.000000 -1.776017 8 6 0 3.648809 0.000000 -0.688312 9 6 0 4.868452 0.000000 -0.009331 10 6 0 4.868452 0.000000 1.431691 11 6 0 3.648809 0.000000 2.110672 12 1 0 3.648809 0.000000 3.195983 13 6 0 6.121342 0.000000 2.113931 14 6 0 7.297618 0.000000 1.422360 15 6 0 7.297618 0.000000 -0.000000 16 6 0 6.121342 0.000000 -0.691571 17 1 0 6.122138 0.000000 -1.776017 18 1 0 8.240930 0.000000 -0.533126 19 1 0 8.240930 0.000000 1.955486 20 1 0 6.122138 0.000000 3.198377 21 1 0 3.648809 0.000000 -1.773623 22 1 0 1.175480 0.000000 3.198377 23 1 0 -0.943312 0.000000 1.955486 24 1 0 -0.943312 0.000000 -0.533126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422360 0.000000 3 C 2.419159 1.364513 0.000000 4 C 2.819678 2.429184 1.426599 0.000000 5 C 2.429184 2.819678 2.465355 1.441022 0.000000 6 C 1.364513 2.419159 2.805502 2.465355 1.426599 7 H 2.129786 3.407546 3.889948 3.443998 2.166312 8 C 3.713163 4.215299 3.737109 2.445801 1.395903 9 C 4.868461 5.074600 4.259155 2.833136 2.439286 10 C 5.074600 4.868461 3.754679 2.439286 2.833136 11 C 4.215299 3.713163 2.472535 1.395903 2.445801 12 H 4.850579 4.057037 2.698936 2.144821 3.429514 13 C 6.476074 6.160284 4.945066 3.754679 4.259155 14 C 7.434940 7.297618 6.160284 4.868461 5.074600 15 C 7.297618 7.434940 6.476074 5.074600 4.868461 16 C 6.160284 6.476074 5.685466 4.259155 3.754679 17 H 6.374544 6.907256 6.292316 4.891568 4.093803 18 H 8.258157 8.469761 7.544286 6.134909 5.835320 19 H 8.469761 8.258157 7.066431 5.835320 6.134909 20 H 6.907256 6.374544 5.063356 4.093803 4.891568 21 H 4.057037 4.850579 4.607222 3.429514 2.144821 22 H 3.407546 2.129786 1.084446 2.166312 3.443998 23 H 2.171120 1.083541 2.125502 3.412912 3.903090 24 H 1.083541 2.171120 3.391101 3.903090 3.412912 6 7 8 9 10 6 C 0.000000 7 H 1.084446 0.000000 8 C 2.472535 2.701936 0.000000 9 C 3.754679 4.093803 1.395903 0.000000 10 C 4.259155 4.891568 2.445801 1.441022 0.000000 11 C 3.737109 4.606920 2.798984 2.445801 1.395903 12 H 4.607222 5.553210 3.884295 3.429514 2.144821 13 C 5.685466 6.292316 3.737109 2.465355 1.426599 14 C 6.476074 6.907256 4.215299 2.819678 2.429184 15 C 6.160284 6.374544 3.713163 2.429184 2.819678 16 C 4.945066 5.063356 2.472535 1.426599 2.465355 17 H 5.063356 4.946658 2.701936 2.166312 3.443998 18 H 7.066431 7.173936 4.594742 3.412912 3.903090 19 H 7.544286 7.990288 5.298796 3.903090 3.412912 20 H 6.292316 7.015271 4.606920 3.443998 2.166312 21 H 2.698936 2.473330 1.085311 2.144821 3.429514 22 H 3.889948 4.974394 4.606920 4.891568 4.093803 23 H 3.391101 4.291083 5.298796 6.134909 5.835320 24 H 2.125502 2.456432 4.594742 5.835320 6.134909 11 12 13 14 15 11 C 0.000000 12 H 1.085311 0.000000 13 C 2.472535 2.698936 0.000000 14 C 3.713163 4.057037 1.364513 0.000000 15 C 4.215299 4.850579 2.419159 1.422360 0.000000 16 C 3.737109 4.607222 2.805502 2.419159 1.364513 17 H 4.606920 5.553210 3.889948 3.407546 2.129786 18 H 5.298796 5.915558 3.391101 2.171120 1.083541 19 H 4.594742 4.756722 2.125502 1.083541 2.171120 20 H 2.701936 2.473330 1.084446 2.129786 3.407546 21 H 3.884295 4.969606 4.607222 4.850579 4.057037 22 H 2.701936 2.473330 5.063356 6.374544 6.907256 23 H 4.594742 4.756722 7.066431 8.258157 8.469761 24 H 5.298796 5.915558 7.544286 8.469761 8.258157 16 17 18 19 20 16 C 0.000000 17 H 1.084446 0.000000 18 H 2.125502 2.456432 0.000000 19 H 3.391101 4.291083 2.488612 0.000000 20 H 3.889948 4.974394 4.291083 2.456432 0.000000 21 H 2.698936 2.473330 4.756722 5.915558 5.553210 22 H 6.292316 7.015271 7.990288 7.173936 4.946658 23 H 7.544286 7.990288 9.515434 9.184242 7.173936 24 H 7.066431 7.173936 9.184242 9.515434 7.990288 21 22 23 24 21 H 0.000000 22 H 5.553210 0.000000 23 H 5.915558 2.456432 0.000000 24 H 4.756722 4.291083 2.488612 0.000000 Stoichiometry C14H10 Framework group D2H[C2"(HC.CH),SG(C12H8)] Deg. of freedom 12 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 3.648809 -0.711180 2 6 0 -0.000000 3.648809 0.711180 3 6 0 0.000000 2.472533 1.402751 4 6 0 0.000000 1.219643 0.720511 5 6 0 0.000000 1.219643 -0.720511 6 6 0 0.000000 2.472533 -1.402751 7 1 0 0.000000 2.473329 -2.487197 8 6 0 0.000000 0.000000 -1.399492 9 6 0 -0.000000 -1.219643 -0.720511 10 6 0 -0.000000 -1.219643 0.720511 11 6 0 -0.000000 0.000000 1.399492 12 1 0 0.000000 0.000000 2.484803 13 6 0 -0.000000 -2.472533 1.402751 14 6 0 -0.000000 -3.648809 0.711180 15 6 0 -0.000000 -3.648809 -0.711180 16 6 0 -0.000000 -2.472533 -1.402751 17 1 0 -0.000000 -2.473329 -2.487197 18 1 0 0.000000 -4.592121 -1.244306 19 1 0 -0.000000 -4.592121 1.244306 20 1 0 -0.000000 -2.473329 2.487197 21 1 0 0.000000 0.000000 -2.484803 22 1 0 -0.000000 2.473329 2.487197 23 1 0 0.000000 4.592121 1.244306 24 1 0 0.000000 4.592121 -1.244306 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1571877 0.4538329 0.3749502 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 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 12 0 S 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 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 **** 14 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 16 0 S 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 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 24 0 S 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 92 symmetry adapted cartesian basis functions of AG symmetry. There are 28 symmetry adapted cartesian basis functions of B1G symmetry. There are 33 symmetry adapted cartesian basis functions of B2G symmetry. There are 80 symmetry adapted cartesian basis functions of B3G symmetry. There are 28 symmetry adapted cartesian basis functions of AU symmetry. There are 92 symmetry adapted cartesian basis functions of B1U symmetry. There are 80 symmetry adapted cartesian basis functions of B2U symmetry. There are 33 symmetry adapted cartesian basis functions of B3U symmetry. There are 84 symmetry adapted basis functions of AG symmetry. There are 28 symmetry adapted basis functions of B1G symmetry. There are 33 symmetry adapted basis functions of B2G symmetry. There are 74 symmetry adapted basis functions of B3G symmetry. There are 28 symmetry adapted basis functions of AU symmetry. There are 84 symmetry adapted basis functions of B1U symmetry. There are 74 symmetry adapted basis functions of B2U symmetry. There are 33 symmetry adapted basis functions of B3U symmetry. 438 basis functions, 668 primitive gaussians, 466 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 767.5753940661 Hartrees. NAtoms= 24 NActive= 24 NUniq= 7 SFac= 4.00D+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= 438 RedAO= T EigKep= 2.03D-06 NBF= 84 28 33 74 28 84 74 33 NBsUse= 432 1.00D-06 EigRej= 7.71D-07 NBFU= 83 28 33 72 28 82 73 33 ExpMin= 4.38D-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. Initial guess orbital symmetries: Occupied (B2U) (AG) (B1U) (B3G) (B1U) (B3G) (AG) (B2U) (B1U) (AG) (B2U) (AG) (B1U) (B3G) (AG) (B2U) (AG) (B1U) (B3G) (B2U) (B1U) (AG) (B3G) (AG) (B2U) (B1U) (B2U) (AG) (AG) (B2U) (B3G) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) (B3U) (B3G) (B2U) (B1G) (AG) (B3U) (B2G) (AU) (B1G) (B2G) Virtual (B3U) (AU) (B1G) (B3U) (B2G) (AG) (B2U) (B1U) (AU) (AG) (B3G) (AG) (B2U) (B1U) (B2G) (B3U) (AG) (B2U) (B3G) (B1G) (B1U) (B2G) (B3U) (AU) (AG) (B3G) (B1U) (B2U) (AG) (B1U) (AG) (B3G) (B1G) (B3U) (B2U) (B2G) (B1U) (B3G) (B2U) (AG) (B2U) (B1U) (AU) (B1G) (B2U) (B3G) (B1U) (AG) (B3U) (AG) (B1U) (B3G) (B2G) (AG) (B3G) (B1U) (B2U) (B2G) (AG) (B2U) (AG) (B2U) (B3G) (B1U) (AU) (B2U) (AG) (B1U) (AG) (B3G) (B2U) (B3G) (B1U) (B1U) (AG) (B3G) (B1U) (B2U) (B3G) (B3U) (B3G) (AG) (B1G) (B1U) (B2U) (B3U) (AG) (B2U) (B3G) (B1U) (AG) (B2G) (B3G) (B3U) (B1G) (B1U) (B1U) (B3U) (AU) (B2U) (AG) (B3G) (B1G) (B2U) (B2G) (AG) (B1G) (B3U) (B1U) (AG) (B3G) (AU) (B2U) (B1U) (B2G) (B1G) (AG) (B3U) (B3G) (B1U) (B2U) (AG) (AU) (B2G) (B3U) (B2G) (AU) (B1G) (AG) (B1U) (AG) (B2U) (B1U) (B2G) (B3G) (B3G) (AG) (B2U) (B1G) (B1U) (B3G) (B2U) (AG) (AU) (B2U) (B3U) (B3G) (B1U) (B1U) (B3G) (B2U) (B1U) (AG) (B2U) (AG) (B3U) (AU) (AG) (B2U) (B2G) (B2U) (B3G) (B1G) (B1U) (AG) (B2G) (B3G) (B3U) (AG) (B1G) (B1U) (B2U) (AU) (B3U) (AG) (B3G) (B1U) (B2U) (B1U) (B2G) (AU) (B3G) (B1G) (B1U) (AG) (B3G) (B2U) (B3G) (B1U) (AG) (B3G) (B2G) (B1U) (B2U) (B1U) (B3G) (AG) (B2U) (AG) (AU) (B1U) (B2U) (B2G) (B1U) (B2U) (B3G) (AG) (B3U) (B1G) (AG) (AU) (B1U) (B3G) (B2U) (B2G) (B3U) (B1U) (B3G) (AG) (AU) (B3G) (B1G) (B2G) (B3U) (B1U) (B3G) (B1U) (AG) (B2U) (AU) (B2G) (B2U) (AG) (B1U) (B2U) (B3G) (AG) (B2U) (B3U) (B1G) (B3G) (AG) (B3U) (B3G) (B2U) (B1U) (AG) (B1U) (B3G) (B1U) (AU) (AG) (B1U) (B2G) (B1G) (B2U) (B3G) (B1U) (AU) (B3U) (B2G) (B3G) (AG) (B2U) (AG) (B1G) (B3U) (B2U) (B1G) (AG) (B3U) (B1U) (AU) (B2G) (B2U) (AG) (B2G) (B2U) (B3U) (B1U) (B1G) (AG) (B3G) (B2U) (B3G) (AG) (AU) (B2G) (B1U) (B3U) (B1G) (B1U) (B3G) (B2G) (B2U) (B1G) (AU) (AG) (B3U) (B2U) (AG) (AU) (B2U) (B1U) (B3G) (AG) (B3U) (B2G) (AG) (B1G) (AU) (B1U) (B1G) (B3G) (B3U) (B2G) (B3U) (B2U) (AG) (B2G) (B3G) (AG) (B1G) (AU) (B1U) (B2U) (B3G) (B2G) (B3G) (B2U) (B1U) (B1U) (AU) (B2G) (AG) (B1U) (AG) (AU) (B2U) (B3G) (B1U) (B2U) (B3G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (B3G) (AG) (B3G) (B2U) (B1U) (AG) (B1U) (B3G) (B2U) (B3G) (B1U) (B1U) (AG) (B2U) (B3G) (B1U) (B3G) (AG) (B2U) (B3G) (B1U) (AG) (AG) (B2U) (B3G) (B1U) (AG) (B3G) (B2U) (B1U) (B1U) The electronic state of the initial guess is 1-AG. 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) = -539.675719691 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0044 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2U) (AG) (B1U) (B3G) (B1U) (AG) (B2U) (AG) (B1U) (B3G) (AG) (B2U) (B1U) (B3G) (AG) (B2U) (AG) (B1U) (B3G) (B2U) (B1U) (AG) (B3G) (AG) (B2U) (B1U) (B2U) (AG) (AG) (B3G) (B1U) (B2U) (B3G) (B1U) (B2U) (B3U) (AG) (B1U) (B1G) (B2U) (B3G) (AG) (B3U) (B2G) (AU) (B1G) (B2G) Virtual (B3U) (AU) (B1G) (AG) (B3U) (B2U) (B1U) (B3G) (AG) (B1U) (AG) (B2G) (B2U) (B3U) (B2G) (B1G) (AG) (B3G) (B2U) (AU) (B3U) (B1U) (B1U) (B2U) (AG) (AU) (B2G) (B1G) (B3G) (B3G) (B3U) (AG) (B2U) (B1U) (AG) (B2U) (B1G) (AU) (B3U) (B3G) (B1U) (B2U) (B2G) (B1U) (AG) (AG) (B3G) (B2G) (B1U) (AG) (B2U) (B2G) (B2U) (AG) (B3G) (B3G) (AU) (B1U) (B1U) (AG) (AG) (B1U) (B3G) (B2U) (B3G) (AG) (B1U) (B2U) (B3G) (B1U) (B2U) (AG) (B2U) (B1U) (B2U) (B3G) (AG) (B1U) (AG) (B3U) (B2U) (B3G) (B1G) (AG) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B2G) (B3G) (B1G) (B1U) (B3U) (AU) (B3G) (B3U) (B1U) (B2U) (AG) (B1G) (B2G) (B3G) (B2U) (AG) (B3U) (B1G) (AU) (AG) (B1U) (B2U) (B3G) (B2G) (B1G) (B3U) (AG) (B1U) (B2U) (AG) (B2G) (B1U) (AU) (B3G) (B3U) (AU) (B2G) (B1G) (B1U) (AG) (B3G) (AG) (B2U) (B1U) (B3G) (B2G) (B2U) (AG) (B1U) (B3G) (AG) (B1G) (B2U) (B2U) (B1U) (B3G) (AU) (B1U) (B3U) (B3G) (B2U) (B1U) (B2U) (AG) (AG) (AG) (B3U) (AU) (B2U) (B2G) (B3G) (B2U) (B1U) (B1G) (AG) (B3G) (B2G) (B3U) (AG) (B1G) (B1U) (AU) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B2G) (AU) (B1G) (B3G) (B2U) (B1U) (AG) (B3G) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B2G) (B1U) (B2U) (B3G) (AG) (AU) (B1U) (AG) (B2G) (B2U) (B1U) (B2U) (B3G) (B2U) (AG) (B3U) (B1G) (AU) (AG) (B3G) (B1U) (B2U) (B2G) (B3U) (B1U) (B3G) (AG) (AU) (B3G) (B1G) (B2G) (B3U) (B1U) (B3G) (B1U) (AG) (B2U) (AU) (B2G) (B2U) (AG) (B1U) (B2U) (B3G) (AG) (B2U) (B3G) (AG) (B3U) (B3G) (B1G) (B1U) (B2U) (AG) (B3U) (B1U) (B3G) (B1U) (AG) (B1U) (B2U) (B3G) (B1U) (B3G) (AU) (B2G) (B1G) (AG) (AU) (B3U) (B2G) (B2U) (AG) (B1G) (B3U) (B1G) (AG) (B3U) (B1U) (B2U) (B2G) (AU) (AG) (B2U) (B2U) (B2G) (B3U) (B1U) (B1G) (AG) (B3G) (B2U) (B3G) (AU) (B1U) (AG) (B2G) (B3U) (B1U) (B1G) (B3G) (B2G) (B2U) (B1G) (AU) (B3U) (AG) (B2U) (AG) (AU) (B2U) (B3U) (B1U) (AG) (B3G) (B2G) (AG) (B1G) (AU) (B1U) (B1G) (B3U) (B2G) (B3U) (B3G) (B2U) (B2G) (AG) (B3G) (AG) (AU) (B1G) (B1U) (B2U) (B2G) (B3G) (B3G) (B2U) (B1U) (AU) (B1U) (B2G) (AG) (AU) (AG) (B1U) (B2U) (B3G) (B1U) (B2U) (B3G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (B3G) (AG) (B3G) (B2U) (B1U) (AG) (B1U) (B3G) (B2U) (B3G) (B1U) (B1U) (AG) (B2U) (B3G) (B1U) (B3G) (AG) (B2U) (B3G) (B1U) (AG) (AG) (B2U) (B3G) (B1U) (AG) (B3G) (B2U) (B1U) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18843 -10.18841 -10.18803 -10.18800 -10.17940 Alpha occ. eigenvalues -- -10.17936 -10.17926 -10.17926 -10.17920 -10.17920 Alpha occ. eigenvalues -- -10.17853 -10.17853 -10.17817 -10.17817 -0.89004 Alpha occ. eigenvalues -- -0.85858 -0.80966 -0.79171 -0.75939 -0.74613 Alpha occ. eigenvalues -- -0.71111 -0.65229 -0.62408 -0.60777 -0.59813 Alpha occ. eigenvalues -- -0.54648 -0.53045 -0.51260 -0.47126 -0.47106 Alpha occ. eigenvalues -- -0.45799 -0.45445 -0.43213 -0.42188 -0.41586 Alpha occ. eigenvalues -- -0.40882 -0.39651 -0.38616 -0.37072 -0.35446 Alpha occ. eigenvalues -- -0.34488 -0.33431 -0.31303 -0.30779 -0.26628 Alpha occ. eigenvalues -- -0.24935 -0.20440 Alpha virt. eigenvalues -- -0.07377 -0.02696 -0.00992 0.00336 0.00795 Alpha virt. eigenvalues -- 0.00850 0.00978 0.02708 0.02827 0.04643 Alpha virt. eigenvalues -- 0.04753 0.04762 0.04832 0.05975 0.06077 Alpha virt. eigenvalues -- 0.06658 0.07076 0.07144 0.07245 0.09402 Alpha virt. eigenvalues -- 0.10138 0.10711 0.11246 0.11691 0.11899 Alpha virt. eigenvalues -- 0.12428 0.12993 0.13344 0.13462 0.14136 Alpha virt. eigenvalues -- 0.14208 0.15076 0.16147 0.16388 0.16400 Alpha virt. eigenvalues -- 0.17502 0.17958 0.18374 0.18763 0.18986 Alpha virt. eigenvalues -- 0.19084 0.19592 0.19603 0.19642 0.19967 Alpha virt. eigenvalues -- 0.20562 0.21226 0.21283 0.21301 0.21677 Alpha virt. eigenvalues -- 0.22105 0.22915 0.23765 0.24137 0.24159 Alpha virt. eigenvalues -- 0.24926 0.25381 0.25968 0.26838 0.27504 Alpha virt. eigenvalues -- 0.27784 0.27830 0.28067 0.29000 0.29921 Alpha virt. eigenvalues -- 0.30133 0.30206 0.31967 0.32625 0.32631 Alpha virt. eigenvalues -- 0.33527 0.33916 0.34207 0.35316 0.38519 Alpha virt. eigenvalues -- 0.38582 0.39583 0.44332 0.46727 0.46996 Alpha virt. eigenvalues -- 0.47264 0.47390 0.47531 0.48577 0.49645 Alpha virt. eigenvalues -- 0.49735 0.49848 0.50695 0.52604 0.52737 Alpha virt. eigenvalues -- 0.52911 0.53073 0.53379 0.53543 0.53787 Alpha virt. eigenvalues -- 0.55017 0.55399 0.55587 0.56474 0.57515 Alpha virt. eigenvalues -- 0.58061 0.58424 0.58459 0.58770 0.59331 Alpha virt. eigenvalues -- 0.62816 0.62968 0.63267 0.63904 0.65138 Alpha virt. eigenvalues -- 0.65408 0.65750 0.66140 0.66500 0.66832 Alpha virt. eigenvalues -- 0.68423 0.68430 0.68584 0.69674 0.70812 Alpha virt. eigenvalues -- 0.72635 0.72728 0.72872 0.74522 0.74850 Alpha virt. eigenvalues -- 0.75463 0.75659 0.76655 0.77000 0.77954 Alpha virt. eigenvalues -- 0.79600 0.79844 0.79906 0.80579 0.80671 Alpha virt. eigenvalues -- 0.81481 0.81586 0.82855 0.82902 0.83015 Alpha virt. eigenvalues -- 0.83564 0.84718 0.85828 0.86792 0.87956 Alpha virt. eigenvalues -- 0.88658 0.88968 0.89799 0.90092 0.91381 Alpha virt. eigenvalues -- 0.94955 0.95832 0.98496 0.99143 1.00532 Alpha virt. eigenvalues -- 1.03329 1.03387 1.04156 1.07350 1.09500 Alpha virt. eigenvalues -- 1.12549 1.13367 1.14333 1.15525 1.17277 Alpha virt. eigenvalues -- 1.17735 1.17894 1.18905 1.19143 1.22604 Alpha virt. eigenvalues -- 1.23046 1.23539 1.24836 1.24891 1.25219 Alpha virt. eigenvalues -- 1.25246 1.26962 1.29037 1.29850 1.30459 Alpha virt. eigenvalues -- 1.31350 1.31600 1.31665 1.31993 1.33453 Alpha virt. eigenvalues -- 1.34604 1.37109 1.38336 1.38632 1.41023 Alpha virt. eigenvalues -- 1.43333 1.43691 1.44479 1.50453 1.50615 Alpha virt. eigenvalues -- 1.51330 1.53297 1.54673 1.56596 1.56837 Alpha virt. eigenvalues -- 1.57155 1.58235 1.59713 1.59870 1.60736 Alpha virt. eigenvalues -- 1.61544 1.64044 1.68484 1.68969 1.72181 Alpha virt. eigenvalues -- 1.73990 1.76806 1.76899 1.83065 1.83549 Alpha virt. eigenvalues -- 1.85365 1.87542 1.89718 1.90331 1.91783 Alpha virt. eigenvalues -- 1.93666 1.95414 2.00622 2.01074 2.03512 Alpha virt. eigenvalues -- 2.08612 2.09120 2.13707 2.15454 2.16107 Alpha virt. eigenvalues -- 2.17468 2.24954 2.25312 2.35131 2.36390 Alpha virt. eigenvalues -- 2.38549 2.52418 2.54739 2.59011 2.59825 Alpha virt. eigenvalues -- 2.62809 2.63424 2.64083 2.65822 2.65884 Alpha virt. eigenvalues -- 2.67434 2.68265 2.68994 2.69090 2.71007 Alpha virt. eigenvalues -- 2.74806 2.76084 2.76601 2.77150 2.77775 Alpha virt. eigenvalues -- 2.79070 2.80626 2.81800 2.82548 2.83883 Alpha virt. eigenvalues -- 2.84500 2.84675 2.84792 2.88194 2.91588 Alpha virt. eigenvalues -- 2.92233 2.94235 3.05319 3.06462 3.06466 Alpha virt. eigenvalues -- 3.06747 3.08718 3.10117 3.10460 3.13446 Alpha virt. eigenvalues -- 3.13514 3.14534 3.14758 3.15715 3.16839 Alpha virt. eigenvalues -- 3.19374 3.23199 3.23455 3.24399 3.24648 Alpha virt. eigenvalues -- 3.25846 3.25876 3.26149 3.26622 3.28504 Alpha virt. eigenvalues -- 3.28790 3.28911 3.31501 3.33918 3.35144 Alpha virt. eigenvalues -- 3.36883 3.38449 3.41925 3.42770 3.44866 Alpha virt. eigenvalues -- 3.47179 3.47878 3.49288 3.51020 3.51528 Alpha virt. eigenvalues -- 3.52739 3.52897 3.53247 3.58116 3.58370 Alpha virt. eigenvalues -- 3.59268 3.59661 3.60663 3.62005 3.62043 Alpha virt. eigenvalues -- 3.63123 3.63210 3.64445 3.64504 3.65078 Alpha virt. eigenvalues -- 3.67042 3.67820 3.68682 3.68822 3.71144 Alpha virt. eigenvalues -- 3.72144 3.74896 3.75189 3.76010 3.76975 Alpha virt. eigenvalues -- 3.78717 3.79133 3.79810 3.80138 3.82820 Alpha virt. eigenvalues -- 3.84432 3.84984 3.85695 3.86846 3.91005 Alpha virt. eigenvalues -- 3.91927 3.94047 3.94889 3.96213 3.98059 Alpha virt. eigenvalues -- 3.98983 3.99661 4.01028 4.04013 4.05504 Alpha virt. eigenvalues -- 4.08444 4.11553 4.14973 4.23009 4.28867 Alpha virt. eigenvalues -- 4.30691 4.33608 4.35455 4.36063 4.59071 Alpha virt. eigenvalues -- 4.59289 4.60322 4.67879 4.74959 4.76306 Alpha virt. eigenvalues -- 4.82253 4.88908 5.23037 5.26289 5.28158 Alpha virt. eigenvalues -- 5.37493 23.61877 23.78500 23.95751 23.97415 Alpha virt. eigenvalues -- 23.98076 24.02996 24.05258 24.07644 24.08901 Alpha virt. eigenvalues -- 24.17167 24.24763 24.27794 24.28765 24.39029 Molecular Orbital Coefficients: 1 2 3 4 5 (B2U)--O (AG)--O (B1U)--O (B3G)--O (B1U)--O Eigenvalues -- -10.18843 -10.18841 -10.18803 -10.18800 -10.17940 1 1 C 1S -0.00034 -0.00041 -0.00048 -0.00048 -0.00907 2 2S -0.00017 -0.00021 -0.00035 -0.00036 -0.00748 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00013 -0.00017 0.00007 0.00009 -0.00011 5 2PZ 0.00001 0.00001 -0.00003 0.00002 0.00012 6 3S -0.00136 -0.00137 -0.00052 -0.00031 0.00016 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00123 0.00152 -0.00015 -0.00054 0.00055 9 3PZ -0.00000 -0.00008 0.00020 -0.00021 -0.00070 10 4S -0.00280 -0.00159 -0.00900 0.00057 0.00042 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00099 0.00181 0.00229 -0.00314 0.00119 13 4PZ 0.00091 -0.00024 -0.00064 -0.00205 -0.00069 14 5S 0.00221 0.00716 0.00461 0.00849 -0.01019 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY -0.00110 -0.00104 -0.00224 -0.00716 -0.00007 17 5PZ 0.00034 -0.00151 -0.00179 -0.01204 -0.00563 18 6D 0 -0.00005 -0.00006 0.00002 0.00002 -0.00002 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 -0.00006 -0.00009 0.00002 0.00002 -0.00001 21 6D+2 0.00004 0.00007 -0.00008 -0.00007 0.00009 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00059 0.00088 -0.00175 -0.00170 0.00163 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 -0.00030 -0.00035 -0.00149 -0.00071 0.00228 26 7D+2 0.00014 0.00029 -0.00005 -0.00018 0.00052 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 C 1S -0.00034 -0.00041 0.00048 0.00048 0.00907 29 2S -0.00017 -0.00021 0.00035 0.00036 0.00748 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY -0.00013 -0.00017 -0.00007 -0.00009 0.00011 32 2PZ -0.00001 -0.00001 -0.00003 0.00002 0.00012 33 3S -0.00136 -0.00137 0.00052 0.00031 -0.00016 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00123 0.00152 0.00015 0.00054 -0.00055 36 3PZ 0.00000 0.00008 0.00020 -0.00021 -0.00070 37 4S -0.00280 -0.00159 0.00900 -0.00057 -0.00042 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00099 0.00181 -0.00229 0.00314 -0.00119 40 4PZ -0.00091 0.00024 -0.00064 -0.00205 -0.00069 41 5S 0.00221 0.00716 -0.00461 -0.00849 0.01019 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY -0.00110 -0.00104 0.00224 0.00716 0.00007 44 5PZ -0.00034 0.00151 -0.00179 -0.01204 -0.00563 45 6D 0 -0.00005 -0.00006 -0.00002 -0.00002 0.00002 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00006 0.00009 0.00002 0.00002 -0.00001 48 6D+2 0.00004 0.00007 0.00008 0.00007 -0.00009 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00059 0.00088 0.00175 0.00170 -0.00163 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00030 0.00035 -0.00149 -0.00071 0.00228 53 7D+2 0.00014 0.00029 0.00005 0.00018 -0.00052 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 C 1S 0.00671 0.00657 0.00751 0.00749 0.02835 56 2S 0.00553 0.00544 0.00609 0.00609 0.02323 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.00023 -0.00038 -0.00019 -0.00019 0.00013 59 2PZ -0.00026 -0.00020 0.00007 -0.00004 -0.00014 60 3S 0.00010 0.00002 0.00226 0.00143 0.00299 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00069 0.00150 -0.00061 -0.00010 -0.00142 63 3PZ 0.00123 0.00095 -0.00115 -0.00035 0.00004 64 4S 0.00356 0.00575 -0.00902 -0.00110 -0.01273 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00249 -0.00032 0.00021 0.00586 0.00261 67 4PZ 0.00006 -0.00011 -0.00075 -0.00524 0.00751 68 5S -0.00921 -0.00784 0.00338 -0.02663 -0.00591 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY 0.00338 -0.00319 0.00226 0.02387 0.00435 71 5PZ 0.00084 0.00222 0.00023 0.00234 0.00134 72 6D 0 -0.00001 0.00001 -0.00009 -0.00008 0.00009 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 -0.00000 -0.00004 0.00007 0.00005 0.00005 75 6D+2 0.00001 0.00010 -0.00013 -0.00015 -0.00007 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00030 0.00110 0.00281 0.00206 -0.00537 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 -0.00283 -0.00284 0.00059 -0.00096 -0.00049 80 7D+2 -0.00022 -0.00000 0.00253 0.00190 -0.00243 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 82 4 C 1S 0.28138 0.28109 0.28106 0.28137 0.01259 83 2S 0.23131 0.23132 0.23110 0.23144 0.01041 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00022 -0.00012 -0.00001 0.00009 0.00043 86 2PZ -0.00030 -0.00034 0.00039 0.00027 -0.00034 87 3S 0.01417 0.01193 0.01319 0.01240 -0.00119 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.00169 0.00116 -0.00016 -0.00035 -0.00146 90 3PZ 0.00034 0.00051 -0.00165 -0.00061 0.00162 91 4S 0.00019 -0.01440 -0.00736 -0.02144 -0.00651 92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 4PY -0.00139 0.00311 0.00272 -0.00236 0.02558 94 4PZ 0.00134 -0.00252 0.00991 0.02146 0.00228 95 5S -0.00278 0.00041 0.01423 0.06192 -0.05129 96 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 97 5PY -0.00187 0.00144 0.00085 0.03094 0.00056 98 5PZ -0.00409 -0.00553 -0.00469 -0.02636 0.02750 99 6D 0 0.00047 0.00035 0.00006 0.00019 -0.00001 100 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 101 6D-1 -0.00008 0.00002 0.00001 -0.00003 0.00033 102 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-0.003478 7 H 0.587243 -0.003186 0.002421 0.002735 -0.001540 0.000031 8 C -0.003186 5.385876 0.649123 -0.195775 -0.122458 0.001842 9 C 0.002421 0.649123 5.691071 -0.067587 -0.195775 0.011659 10 C 0.002735 -0.195775 -0.067587 5.691071 0.649123 -0.047508 11 C -0.001540 -0.122458 -0.195775 0.649123 5.385876 0.399069 12 H 0.000031 0.001842 0.011659 -0.047508 0.399069 0.580727 13 C 0.000338 0.066238 0.412172 0.117163 -0.328973 -0.006758 14 C 0.000087 0.004970 0.030842 -0.243737 -0.048553 0.006980 15 C -0.000069 -0.048553 -0.243737 0.030842 0.004970 0.000078 16 C 0.000627 -0.328973 0.117163 0.412172 0.066238 -0.003478 17 H 0.000015 -0.003186 -0.056340 0.005593 -0.001540 0.000031 18 H 0.000000 0.004901 0.014593 -0.005754 -0.001604 -0.000003 19 H -0.000000 -0.001604 -0.005754 0.014593 0.004901 -0.000050 20 H 0.000000 -0.001540 0.005593 -0.056340 -0.003186 0.006210 21 H 0.006210 0.399069 -0.047508 0.011659 0.001842 0.000091 22 H 0.000096 -0.001540 0.002735 0.002421 -0.003186 0.006210 23 H -0.000431 -0.001604 -0.000605 0.000501 0.004901 -0.000050 24 H -0.007515 0.004901 0.000501 -0.000605 -0.001604 -0.000003 13 14 15 16 17 18 1 C -0.008214 -0.001393 0.002769 -0.004848 -0.000069 -0.000007 2 C -0.004848 0.002769 -0.001393 -0.008214 0.000087 0.000001 3 C -0.046569 -0.004848 -0.008214 0.032167 0.000338 -0.000060 4 C -0.047407 -0.015053 -0.008335 -0.070403 0.002735 -0.000605 5 C -0.070403 -0.008335 -0.015053 -0.047407 0.002421 0.000501 6 C 0.032167 -0.008214 -0.004848 -0.046569 0.000627 0.000016 7 H 0.000338 0.000087 -0.000069 0.000627 0.000015 0.000000 8 C 0.066238 0.004970 -0.048553 -0.328973 -0.003186 0.004901 9 C 0.412172 0.030842 -0.243737 0.117163 -0.056340 0.014593 10 C 0.117163 -0.243737 0.030842 0.412172 0.005593 -0.005754 11 C -0.328973 -0.048553 0.004970 0.066238 -0.001540 -0.001604 12 H -0.006758 0.006980 0.000078 -0.003478 0.000031 -0.000003 13 C 5.347256 0.600058 -0.084272 -0.130492 -0.000440 0.009683 14 C 0.600058 5.141106 0.476315 -0.084272 0.018543 -0.066851 15 C -0.084272 0.476315 5.141106 0.600058 -0.028848 0.400620 16 C -0.130492 -0.084272 0.600058 5.347256 0.389306 -0.018712 17 H -0.000440 0.018543 -0.028848 0.389306 0.587243 -0.007515 18 H 0.009683 -0.066851 0.400620 -0.018712 -0.007515 0.591006 19 H -0.018712 0.400620 -0.066851 0.009683 -0.000431 -0.004581 20 H 0.389306 -0.028848 0.018543 -0.000440 0.000096 -0.000431 21 H -0.003478 0.000078 0.006980 -0.006758 0.006210 -0.000050 22 H 0.000627 -0.000069 0.000087 0.000338 0.000000 -0.000000 23 H 0.000016 -0.000007 0.000001 -0.000060 -0.000000 0.000000 24 H -0.000060 0.000001 -0.000007 0.000016 0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000001 0.000087 0.006980 0.018543 -0.066851 0.400620 2 C -0.000007 -0.000069 0.000078 -0.028848 0.400620 -0.066851 3 C 0.000016 0.000627 -0.003478 0.389306 -0.018712 0.009683 4 C 0.000501 0.002421 0.011659 -0.056340 0.014593 -0.005754 5 C -0.000605 0.002735 -0.047508 0.005593 -0.005754 0.014593 6 C -0.000060 0.000338 -0.006758 -0.000440 0.009683 -0.018712 7 H -0.000000 0.000000 0.006210 0.000096 -0.000431 -0.007515 8 C -0.001604 -0.001540 0.399069 -0.001540 -0.001604 0.004901 9 C -0.005754 0.005593 -0.047508 0.002735 -0.000605 0.000501 10 C 0.014593 -0.056340 0.011659 0.002421 0.000501 -0.000605 11 C 0.004901 -0.003186 0.001842 -0.003186 0.004901 -0.001604 12 H -0.000050 0.006210 0.000091 0.006210 -0.000050 -0.000003 13 C -0.018712 0.389306 -0.003478 0.000627 0.000016 -0.000060 14 C 0.400620 -0.028848 0.000078 -0.000069 -0.000007 0.000001 15 C -0.066851 0.018543 0.006980 0.000087 0.000001 -0.000007 16 C 0.009683 -0.000440 -0.006758 0.000338 -0.000060 0.000016 17 H -0.000431 0.000096 0.006210 0.000000 -0.000000 0.000000 18 H -0.004581 -0.000431 -0.000050 -0.000000 0.000000 -0.000000 19 H 0.591006 -0.007515 -0.000003 0.000000 -0.000000 0.000000 20 H -0.007515 0.587243 0.000031 0.000015 0.000000 -0.000000 21 H -0.000003 0.000031 0.580727 0.000031 -0.000003 -0.000050 22 H 0.000000 0.000015 0.000031 0.587243 -0.007515 -0.000431 23 H -0.000000 0.000000 -0.000003 -0.007515 0.591006 -0.004581 24 H 0.000000 -0.000000 -0.000050 -0.000431 -0.004581 0.591006 Mulliken charges: 1 1 C -0.172190 2 C -0.172190 3 C -0.224398 4 C 0.162407 5 C 0.162407 6 C -0.224398 7 H 0.085123 8 C 0.044468 9 C 0.162407 10 C 0.162407 11 C 0.044468 12 H 0.083945 13 C -0.224398 14 C -0.172190 15 C -0.172190 16 C -0.224398 17 H 0.085123 18 H 0.084852 19 H 0.084852 20 H 0.085123 21 H 0.083945 22 H 0.085123 23 H 0.084852 24 H 0.084852 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.087338 2 C -0.087338 3 C -0.139275 4 C 0.162407 5 C 0.162407 6 C -0.139275 8 C 0.128412 9 C 0.162407 10 C 0.162407 11 C 0.128412 13 C -0.139275 14 C -0.087338 15 C -0.087338 16 C -0.139275 Electronic spatial extent (au): = 2849.0461 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.5599 YY= -71.8521 ZZ= -72.1982 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.0232 YY= 5.6847 ZZ= 5.3385 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7422 YYYY= -2857.3171 ZZZZ= -704.3843 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -613.8487 XXZZ= -163.4661 YYZZ= -607.2072 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 7.675753940661D+02 E-N=-2.786870746507D+03 KE= 5.373252590591D+02 Symmetry AG KE= 1.499876566063D+02 Symmetry B1G KE= 4.249665780134D+00 Symmetry B2G KE= 4.591631693290D+00 Symmetry B3G KE= 1.109557530327D+02 Symmetry AU KE= 2.249979330990D+00 Symmetry B1U KE= 1.452100496652D+02 Symmetry B2U KE= 1.161972757694D+02 Symmetry B3U KE= 3.883247181169D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (B2U)--O -10.188434 15.947888 2 (AG)--O -10.188409 15.951542 3 (B1U)--O -10.188029 15.952350 4 (B3G)--O -10.187996 15.954214 5 (B1U)--O -10.179398 15.948388 6 (AG)--O -10.179359 15.951966 7 (B2U)--O -10.179264 15.949996 8 (AG)--O -10.179258 15.950809 9 (B1U)--O -10.179198 15.948242 10 (B3G)--O -10.179197 15.948323 11 (AG)--O -10.178531 15.953805 12 (B2U)--O -10.178531 15.953880 13 (B1U)--O -10.178174 15.955918 14 (B3G)--O -10.178174 15.955973 15 (AG)--O -0.890042 1.476120 16 (B2U)--O -0.858583 1.499260 17 (AG)--O -0.809659 1.540803 18 (B1U)--O -0.791713 1.592141 19 (B3G)--O -0.759389 1.618264 20 (B2U)--O -0.746135 1.667293 21 (B1U)--O -0.711111 1.665811 22 (AG)--O -0.652294 1.538519 23 (B3G)--O -0.624083 1.578346 24 (AG)--O -0.607770 1.264625 25 (B2U)--O -0.598130 1.517487 26 (B1U)--O -0.546475 1.562813 27 (B2U)--O -0.530455 1.119704 28 (AG)--O -0.512598 1.148820 29 (AG)--O -0.471261 1.371273 30 (B3G)--O -0.471056 1.486033 31 (B1U)--O -0.457989 1.237047 32 (B2U)--O -0.454454 1.433783 33 (B3G)--O -0.432127 1.270390 34 (B1U)--O -0.421880 1.278897 35 (B2U)--O -0.415855 1.583220 36 (B3U)--O -0.408819 0.901777 37 (AG)--O -0.396512 1.382136 38 (B1U)--O -0.386158 1.463416 39 (B1G)--O -0.370725 0.952106 40 (B2U)--O -0.354459 1.426126 41 (B3G)--O -0.344884 1.666333 42 (AG)--O -0.334308 1.463411 43 (B3U)--O -0.313033 1.039846 44 (B2G)--O -0.307793 1.068620 45 (AU)--O -0.266285 1.124990 46 (B1G)--O -0.249350 1.172727 47 (B2G)--O -0.204401 1.227196 48 (B3U)--V -0.073775 1.294038 49 (AU)--V -0.026962 1.360083 50 (B1G)--V -0.009919 1.289677 51 (AG)--V 0.003355 0.287027 52 (B3U)--V 0.007954 0.876387 53 (B2U)--V 0.008501 0.289713 54 (B1U)--V 0.009783 0.278937 55 (B3G)--V 0.027078 0.257760 56 (AG)--V 0.028272 0.286615 57 (B1U)--V 0.046429 0.288018 58 (AG)--V 0.047528 0.265687 59 (B2G)--V 0.047619 1.217638 60 (B2U)--V 0.048315 0.306090 61 (B3U)--V 0.059752 0.446896 62 (B2G)--V 0.060767 0.380211 63 (B1G)--V 0.066585 0.244195 64 (AG)--V 0.070755 0.348633 65 (B3G)--V 0.071437 0.338501 66 (B2U)--V 0.072446 0.273387 67 (AU)--V 0.094023 0.298936 68 (B3U)--V 0.101380 0.388003 69 (B1U)--V 0.107113 0.250238 70 (B1U)--V 0.112460 0.357726 71 (B2U)--V 0.116914 0.320728 72 (AG)--V 0.118986 0.336253 73 (AU)--V 0.124278 1.056647 74 (B2G)--V 0.129935 0.476408 75 (B1G)--V 0.133438 0.421729 76 (B3G)--V 0.134619 0.329970 77 (B3G)--V 0.141357 0.441890 78 (B3U)--V 0.142084 0.496326 79 (AG)--V 0.150756 0.486696 80 (B2U)--V 0.161468 0.660739 81 (B1U)--V 0.163879 0.776455 82 (AG)--V 0.163997 0.825303 83 (B2U)--V 0.175023 0.390165 84 (B1G)--V 0.179579 0.339020 85 (AU)--V 0.183740 1.011066 86 (B3U)--V 0.187632 0.365056 87 (B3G)--V 0.189863 0.791328 88 (B1U)--V 0.190841 0.325672 89 (B2U)--V 0.195923 0.548126 90 (B2G)--V 0.196025 0.325506 91 (B1U)--V 0.196415 0.585596 92 (AG)--V 0.199670 0.630943 93 (AG)--V 0.205619 0.648159 94 (B3G)--V 0.212256 0.656207 95 (B2G)--V 0.212828 1.355050 96 (B1U)--V 0.213007 0.942791 97 (AG)--V 0.216772 0.877546 98 (B2U)--V 0.221046 0.861650 99 (B2G)--V 0.229149 0.836565 100 (B2U)--V 0.237649 0.377131 101 (AG)--V 0.241366 0.483560 102 (B3G)--V 0.241588 1.073734 103 (B3G)--V 0.249257 0.730201 104 (AU)--V 0.253805 0.413139 105 (B1U)--V 0.259676 1.109123 106 (B1U)--V 0.268378 0.855748 107 (AG)--V 0.275041 1.860045 108 (AG)--V 0.277837 0.613184 109 (B1U)--V 0.278296 1.316568 110 (B3G)--V 0.280669 0.777650 111 (B2U)--V 0.290002 0.658764 112 (B3G)--V 0.299206 0.978469 113 (AG)--V 0.301333 0.562362 114 (B1U)--V 0.302057 1.076559 115 (B2U)--V 0.319666 1.210744 116 (B3G)--V 0.326254 0.949178 117 (B1U)--V 0.326310 0.603181 118 (B2U)--V 0.335270 1.524449 119 (AG)--V 0.339159 1.332855 120 (B2U)--V 0.342073 1.308460 121 (B1U)--V 0.353158 0.910440 122 (B2U)--V 0.385194 1.037468 123 (B3G)--V 0.385816 1.043260 124 (AG)--V 0.395835 1.372585 125 (B1U)--V 0.443324 2.591113 126 (AG)--V 0.467272 1.455604 127 (B3U)--V 0.469959 1.056481 128 (B2U)--V 0.472641 0.971803 129 (B3G)--V 0.473897 2.308970 130 (B1G)--V 0.475310 0.985974 131 (AG)--V 0.485771 1.156453 132 (B3U)--V 0.496448 1.243835 133 (B1U)--V 0.497348 1.488144 134 (B3G)--V 0.498481 1.654764 135 (B2U)--V 0.506949 1.745407 136 (AG)--V 0.526036 1.443922 137 (B1U)--V 0.527373 1.514184 138 (B2G)--V 0.529112 1.370838 139 (B3G)--V 0.530734 1.679079 140 (B1G)--V 0.533789 1.375346 141 (B1U)--V 0.535432 1.644405 142 (B3U)--V 0.537867 1.370295 143 (AU)--V 0.550173 1.263751 144 (B3G)--V 0.553987 1.770144 145 (B3U)--V 0.555867 1.487045 146 (B1U)--V 0.564737 1.734418 147 (B2U)--V 0.575153 1.759811 148 (AG)--V 0.580614 1.532158 149 (B1G)--V 0.584240 1.407782 150 (B2G)--V 0.584594 1.393846 151 (B3G)--V 0.587698 1.873172 152 (B2U)--V 0.593308 1.527707 153 (AG)--V 0.628158 1.599063 154 (B3U)--V 0.629684 1.446781 155 (B1G)--V 0.632671 1.334538 156 (AU)--V 0.639036 1.544746 157 (AG)--V 0.651377 1.864582 158 (B1U)--V 0.654081 1.919889 159 (B2U)--V 0.657501 1.839050 160 (B3G)--V 0.661405 2.118966 161 (B2G)--V 0.665000 1.481666 162 (B1G)--V 0.668319 1.361817 163 (B3U)--V 0.684233 1.348152 164 (AG)--V 0.684299 1.955983 165 (B1U)--V 0.685844 1.974404 166 (B2U)--V 0.696737 1.542741 167 (AG)--V 0.708124 1.602793 168 (B2G)--V 0.726354 1.492744 169 (B1U)--V 0.727281 2.121926 170 (AU)--V 0.728715 1.643218 171 (B3G)--V 0.745219 2.420724 172 (B3U)--V 0.748502 1.404234 173 (AU)--V 0.754632 1.409400 174 (B2G)--V 0.756586 1.472830 175 (B1G)--V 0.766551 1.400598 176 (B1U)--V 0.770002 1.912097 177 (AG)--V 0.779544 1.885391 178 (B3G)--V 0.795995 1.759091 179 (AG)--V 0.798437 1.902123 180 (B2U)--V 0.799059 1.790340 181 (B1U)--V 0.805791 2.381395 182 (B3G)--V 0.806710 2.069316 183 (B2G)--V 0.814812 1.536281 184 (B2U)--V 0.815855 1.818562 185 (AG)--V 0.828549 1.866843 186 (B1U)--V 0.829024 2.097033 187 (B3G)--V 0.830151 2.029320 188 (AG)--V 0.835640 1.562046 189 (B1G)--V 0.847177 1.581406 190 (B2U)--V 0.858275 1.480751 191 (B2U)--V 0.867923 2.380944 192 (B1U)--V 0.879561 1.544571 193 (B3G)--V 0.886584 2.191552 194 (AU)--V 0.889681 1.615321 195 (B1U)--V 0.897993 2.401893 196 (B3U)--V 0.900915 1.644991 197 (B3G)--V 0.913808 1.644356 198 (B2U)--V 0.949554 1.649486 199 (B1U)--V 0.958324 1.866360 200 (B2U)--V 0.984959 1.599050 201 (AG)--V 0.991431 1.955262 202 (AG)--V 1.005315 1.543615 203 (AG)--V 1.033288 1.920614 204 (B3U)--V 1.033867 1.546794 205 (AU)--V 1.041559 1.578904 206 (B2U)--V 1.073499 1.710443 207 (B2G)--V 1.094998 1.645893 208 (B3G)--V 1.125488 1.796387 209 (B2U)--V 1.133671 1.881277 210 (B1U)--V 1.143334 1.988304 211 (B1G)--V 1.155249 1.769369 212 (AG)--V 1.172768 2.181600 213 (B3G)--V 1.177353 2.236275 214 (B2G)--V 1.178939 1.759003 215 (B3U)--V 1.189047 1.759012 216 (AG)--V 1.191426 1.961518 217 (B1G)--V 1.226042 1.776548 218 (B1U)--V 1.230464 2.245906 219 (AU)--V 1.235387 1.842984 220 (B3U)--V 1.248357 2.028823 221 (B1U)--V 1.248906 2.182179 222 (B3G)--V 1.252189 2.351163 223 (B2U)--V 1.252460 2.314841 224 (AG)--V 1.269621 2.605899 225 (B1U)--V 1.290375 2.346374 226 (B2G)--V 1.298501 1.952578 227 (AU)--V 1.304585 2.016752 228 (B1G)--V 1.313500 2.168906 229 (B3G)--V 1.316005 2.223471 230 (B2U)--V 1.316647 2.468331 231 (B1U)--V 1.319934 2.195526 232 (AG)--V 1.334535 2.412418 233 (B3G)--V 1.346042 2.590286 234 (B2U)--V 1.371091 2.342206 235 (B3G)--V 1.383364 2.357882 236 (B1U)--V 1.386323 2.268151 237 (AG)--V 1.410228 2.505434 238 (B1U)--V 1.433333 2.508979 239 (B3G)--V 1.436912 2.472036 240 (B2G)--V 1.444789 2.430861 241 (B1U)--V 1.504531 2.578589 242 (B2U)--V 1.506147 2.916204 243 (B3G)--V 1.513303 2.334162 244 (AG)--V 1.532965 2.568821 245 (AU)--V 1.546735 2.142545 246 (B1U)--V 1.565960 2.409022 247 (AG)--V 1.568368 3.072693 248 (B2G)--V 1.571549 2.104064 249 (B2U)--V 1.582349 2.615075 250 (B1U)--V 1.597126 2.870380 251 (B2U)--V 1.598705 2.798747 252 (B3G)--V 1.607356 2.839143 253 (B2U)--V 1.615440 3.402489 254 (AG)--V 1.640444 2.587954 255 (B3U)--V 1.684841 2.426476 256 (B1G)--V 1.689692 2.428882 257 (AU)--V 1.721812 2.313572 258 (AG)--V 1.739903 3.327765 259 (B3G)--V 1.768061 2.785783 260 (B1U)--V 1.768995 2.808931 261 (B2U)--V 1.830645 2.909546 262 (B2G)--V 1.835492 2.639514 263 (B3U)--V 1.853646 2.600799 264 (B1U)--V 1.875419 3.214162 265 (B3G)--V 1.897180 3.114141 266 (AG)--V 1.903313 2.963269 267 (AU)--V 1.917834 2.690188 268 (B3G)--V 1.936659 3.264873 269 (B1G)--V 1.954142 2.658813 270 (B2G)--V 2.006223 2.928110 271 (B3U)--V 2.010739 2.679503 272 (B1U)--V 2.035122 3.719318 273 (B3G)--V 2.086122 3.721738 274 (B1U)--V 2.091200 3.953866 275 (AG)--V 2.137073 3.231374 276 (B2U)--V 2.154542 3.083864 277 (AU)--V 2.161070 2.952862 278 (B2G)--V 2.174680 2.972703 279 (B2U)--V 2.249536 4.278621 280 (AG)--V 2.253121 4.310921 281 (B1U)--V 2.351315 3.985753 282 (B2U)--V 2.363902 3.712743 283 (B3G)--V 2.385486 3.915358 284 (AG)--V 2.524181 4.167991 285 (B2U)--V 2.547388 3.949302 286 (B3G)--V 2.590108 3.872575 287 (AG)--V 2.598246 4.011176 288 (B3U)--V 2.628094 6.314988 289 (B3G)--V 2.634235 3.830173 290 (B1G)--V 2.640835 6.275837 291 (B1U)--V 2.658219 3.670305 292 (B2U)--V 2.658842 4.116508 293 (AG)--V 2.674336 4.158994 294 (B3U)--V 2.682655 6.127540 295 (B1U)--V 2.689941 4.325902 296 (B3G)--V 2.690903 3.903655 297 (B1U)--V 2.710068 4.093771 298 (AG)--V 2.748059 4.150053 299 (B1U)--V 2.760835 4.084010 300 (B2U)--V 2.766007 4.151496 301 (B3G)--V 2.771501 4.042412 302 (B1U)--V 2.777754 4.397952 303 (B3G)--V 2.790695 4.316383 304 (AU)--V 2.806264 6.159216 305 (B2G)--V 2.817997 6.229932 306 (B1G)--V 2.825481 6.174236 307 (AG)--V 2.838832 4.597499 308 (AU)--V 2.845001 6.274407 309 (B3U)--V 2.846752 6.212295 310 (B2G)--V 2.847915 6.266045 311 (B2U)--V 2.881937 4.961988 312 (AG)--V 2.915880 5.127456 313 (B1G)--V 2.922330 5.879794 314 (B3U)--V 2.942352 6.134612 315 (B1G)--V 3.053186 5.023061 316 (AG)--V 3.064619 4.912468 317 (B3U)--V 3.064659 4.752101 318 (B1U)--V 3.067469 5.211798 319 (B2U)--V 3.087176 5.988447 320 (B2G)--V 3.101173 6.488008 321 (AU)--V 3.104605 6.442211 322 (AG)--V 3.134459 5.876269 323 (B2U)--V 3.135142 4.931804 324 (B2U)--V 3.145337 6.318827 325 (B2G)--V 3.147575 6.243771 326 (B3U)--V 3.157151 5.129911 327 (B1U)--V 3.168394 4.903856 328 (B1G)--V 3.193745 5.057027 329 (AG)--V 3.231994 5.276950 330 (B3G)--V 3.234549 5.087110 331 (B2U)--V 3.243990 5.528097 332 (B3G)--V 3.246482 5.882641 333 (AU)--V 3.258460 4.938588 334 (B1U)--V 3.258761 5.254637 335 (AG)--V 3.261487 5.978633 336 (B2G)--V 3.266222 4.908991 337 (B3U)--V 3.285043 5.002181 338 (B1U)--V 3.287901 5.222643 339 (B1G)--V 3.289109 4.944986 340 (B3G)--V 3.315013 5.254575 341 (B2G)--V 3.339181 5.124386 342 (B2U)--V 3.351443 6.005157 343 (B1G)--V 3.368834 4.984005 344 (AU)--V 3.384489 5.046538 345 (B3U)--V 3.419252 4.996692 346 (AG)--V 3.427699 6.512992 347 (B2U)--V 3.448658 6.124614 348 (AG)--V 3.471787 6.052492 349 (AU)--V 3.478784 5.279053 350 (B2U)--V 3.492882 6.167974 351 (B3U)--V 3.510205 5.228768 352 (B1U)--V 3.515282 6.872597 353 (AG)--V 3.527389 6.509894 354 (B3G)--V 3.528970 6.621553 355 (B2G)--V 3.532470 5.282164 356 (AG)--V 3.581160 5.693278 357 (B1G)--V 3.583699 5.259265 358 (AU)--V 3.592682 5.289262 359 (B1U)--V 3.596612 5.563854 360 (B1G)--V 3.606630 5.342165 361 (B3U)--V 3.620048 5.392368 362 (B2G)--V 3.620429 5.353081 363 (B3U)--V 3.631234 5.327817 364 (B3G)--V 3.632104 6.378465 365 (B2U)--V 3.644455 6.122229 366 (B2G)--V 3.645039 5.294323 367 (AG)--V 3.650783 5.860209 368 (B3G)--V 3.670419 6.374261 369 (AG)--V 3.678198 6.219406 370 (AU)--V 3.686820 5.348933 371 (B1G)--V 3.688222 5.453533 372 (B1U)--V 3.711439 6.002985 373 (B2U)--V 3.721444 6.324088 374 (B2G)--V 3.748958 5.489238 375 (B3G)--V 3.751894 6.025357 376 (B3G)--V 3.760095 6.404785 377 (B2U)--V 3.769754 6.537253 378 (B1U)--V 3.787174 6.189402 379 (AU)--V 3.791331 5.533047 380 (B1U)--V 3.798102 6.320480 381 (B2G)--V 3.801384 5.538041 382 (AG)--V 3.828203 6.034834 383 (AU)--V 3.844324 5.571912 384 (AG)--V 3.849844 6.202091 385 (B1U)--V 3.856954 6.559232 386 (B2U)--V 3.868458 6.306825 387 (B3G)--V 3.910048 6.178834 388 (B1U)--V 3.919274 6.633738 389 (B2U)--V 3.940467 5.844401 390 (B3G)--V 3.948886 6.134555 391 (AG)--V 3.962130 5.965096 392 (B1U)--V 3.980586 6.163365 393 (B2U)--V 3.989825 6.111924 394 (B3G)--V 3.996606 6.132827 395 (B1U)--V 4.010279 5.976534 396 (AG)--V 4.040134 6.179638 397 (B2U)--V 4.055041 6.253110 398 (B1U)--V 4.084440 6.419563 399 (B3G)--V 4.115529 6.181679 400 (AG)--V 4.149730 6.602906 401 (B1U)--V 4.230086 6.287414 402 (B3G)--V 4.288674 6.272501 403 (AG)--V 4.306907 6.526365 404 (B3G)--V 4.336083 6.452857 405 (B2U)--V 4.354545 6.359447 406 (B1U)--V 4.360625 6.476193 407 (AG)--V 4.590712 6.848870 408 (B1U)--V 4.592892 7.020035 409 (B3G)--V 4.603218 7.048423 410 (B2U)--V 4.678787 7.188582 411 (B3G)--V 4.749592 7.544656 412 (B1U)--V 4.763064 7.251860 413 (B1U)--V 4.822533 7.867355 414 (AG)--V 4.889080 7.815439 415 (B2U)--V 5.230371 8.530460 416 (B3G)--V 5.262893 8.465517 417 (B1U)--V 5.281579 8.399927 418 (B3G)--V 5.374929 8.699110 419 (AG)--V 23.618765 60.264101 420 (B2U)--V 23.785001 60.315158 421 (B3G)--V 23.957511 60.334716 422 (B1U)--V 23.974152 60.329937 423 (AG)--V 23.980759 60.356685 424 (AG)--V 24.029959 60.380040 425 (B2U)--V 24.052579 60.381204 426 (B3G)--V 24.076438 60.371303 427 (B1U)--V 24.089011 60.355625 428 (AG)--V 24.171671 60.456645 429 (B3G)--V 24.247632 60.495352 430 (B2U)--V 24.277940 60.528730 431 (B1U)--V 24.287650 60.554547 432 (B1U)--V 24.390293 60.584041 Total kinetic energy from orbitals= 5.373252590591D+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: C14H10 anthracene Storage needed: 577722 in NPA, 769293 in NBO ( 104854528 available) GSVD: LWork= 93284 too small for GESVD, short by 101856 words or 101856 for optimal perf. Remove ICRem= 171 ICRemI= 172 L=0 PNAO number 171 atom 8 type 51 NPNAO= 438 due to symmetric orthogonalization 2, value= 0.00D+00. GSVD: LWork= 94170 too small for GESVD, short by 99207 words or 99207 for optimal perf. Remove ICRem= 365 ICRemI= 366 L=0 PNAO number 365 atom 16 type 51 NPNAO= 437 due to symmetric orthogonalization 2, value= 0.00D+00. GSVD: LWork= 95052 too small for GESVD, short by 96570 words or 96570 for optimal perf. Remove ICRem= 57 ICRemI= 58 L=0 PNAO number 57 atom 3 type 51 NPNAO= 436 due to symmetric orthogonalization 2, value= 0.00D+00. GSVD: LWork= 95930 too small for GESVD, short by 93945 words or 93945 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 -10.03165 2 C 1 S Val( 2S) 0.94986 -0.16798 3 C 1 S Ryd( 3S) 0.00093 1.50877 4 C 1 S Ryd( 4S) 0.00012 2.11841 5 C 1 S Ryd( 5S) 0.00000 19.97551 6 C 1 px Val( 2p) 1.00216 -0.11161 7 C 1 px Ryd( 4p) 0.00152 0.50859 8 C 1 px Ryd( 3p) 0.00032 0.32150 9 C 1 px Ryd( 5p) 0.00003 2.75352 10 C 1 py Val( 2p) 1.15116 -0.05659 11 C 1 py Ryd( 4p) 0.00586 0.99584 12 C 1 py Ryd( 3p) 0.00030 0.46216 13 C 1 py Ryd( 5p) 0.00011 3.40947 14 C 1 pz Val( 2p) 1.08061 -0.05170 15 C 1 pz Ryd( 4p) 0.00513 0.89398 16 C 1 pz Ryd( 3p) 0.00038 0.54488 17 C 1 pz Ryd( 5p) 0.00015 3.36669 18 C 1 dxy Ryd( 3d) 0.00031 1.37445 19 C 1 dxy Ryd( 4d) 0.00007 2.96264 20 C 1 dxz Ryd( 3d) 0.00023 1.43007 21 C 1 dxz Ryd( 4d) 0.00011 3.01113 22 C 1 dyz Ryd( 3d) 0.00086 2.19465 23 C 1 dyz Ryd( 4d) 0.00073 3.58194 24 C 1 dx2y2 Ryd( 3d) 0.00113 1.78948 25 C 1 dx2y2 Ryd( 4d) 0.00022 3.33854 26 C 1 dz2 Ryd( 3d) 0.00093 2.05095 27 C 1 dz2 Ryd( 4d) 0.00034 3.45262 28 C 2 S Cor( 1S) 1.99917 -10.03139 29 C 2 S Val( 2S) 0.95097 -0.16933 30 C 2 S Ryd( 3S) 0.00176 0.79462 31 C 2 S Ryd( 4S) 0.00007 0.91732 32 C 2 S Ryd( 5S) 0.00001 22.26018 33 C 2 px Val( 2p) 1.00195 -0.11107 34 C 2 px Ryd( 4p) 0.00174 0.49638 35 C 2 px Ryd( 3p) 0.00031 0.32990 36 C 2 px Ryd( 5p) 0.00003 2.75680 37 C 2 py Val( 2p) 1.15555 -0.06105 38 C 2 py Ryd( 4p) 0.00642 0.94548 39 C 2 py Ryd( 3p) 0.00030 0.49579 40 C 2 py Ryd( 5p) 0.00011 3.41138 41 C 2 pz Val( 2p) 1.08148 -0.05140 42 C 2 pz Ryd( 4p) 0.00505 0.89315 43 C 2 pz Ryd( 3p) 0.00034 0.61773 44 C 2 pz Ryd( 5p) 0.00015 3.34862 45 C 2 dxy Ryd( 3d) 0.00032 1.47393 46 C 2 dxy Ryd( 4d) 0.00007 2.86316 47 C 2 dxz Ryd( 3d) 0.00024 1.52532 48 C 2 dxz Ryd( 4d) 0.00009 2.91588 49 C 2 dyz Ryd( 3d) 0.00059 2.22630 50 C 2 dyz Ryd( 4d) 0.00073 3.50468 51 C 2 dx2y2 Ryd( 3d) 0.00112 1.84159 52 C 2 dx2y2 Ryd( 4d) 0.00024 3.24832 53 C 2 dz2 Ryd( 3d) 0.00093 2.15249 54 C 2 dz2 Ryd( 4d) 0.00033 3.42592 55 C 3 S Cor( 1S) 1.99888 -10.03192 56 C 3 S Val( 2S) 0.92438 -0.16670 57 C 3 S Ryd( 3S) 0.00034 0.83310 58 C 3 S Ryd( 4S) 0.00004 22.20052 59 C 3 px Val( 2p) 0.99252 -0.11096 60 C 3 px Ryd( 4p) 0.00099 0.52656 61 C 3 px Ryd( 3p) 0.00049 0.30078 62 C 3 px Ryd( 5p) 0.00002 2.81146 63 C 3 py Val( 2p) 1.05630 -0.04740 64 C 3 py Ryd( 4p) 0.00429 0.92735 65 C 3 py Ryd( 3p) 0.00036 0.67658 66 C 3 py Ryd( 5p) 0.00018 3.45292 67 C 3 pz Val( 2p) 1.16772 -0.05977 68 C 3 pz Ryd( 4p) 0.00731 1.01592 69 C 3 pz Ryd( 3p) 0.00019 0.46448 70 C 3 pz Ryd( 5p) 0.00009 3.55213 71 C 3 dxy Ryd( 3d) 0.00030 1.22656 72 C 3 dxy Ryd( 4d) 0.00015 3.29919 73 C 3 dxz Ryd( 3d) 0.00030 1.09076 74 C 3 dxz Ryd( 4d) 0.00005 3.21627 75 C 3 dyz Ryd( 3d) 0.00075 1.93650 76 C 3 dyz Ryd( 4d) 0.00041 3.74263 77 C 3 dx2y2 Ryd( 3d) 0.00253 1.68697 78 C 3 dx2y2 Ryd( 4d) 0.00019 3.54315 79 C 3 dz2 Ryd( 3d) 0.00100 1.70116 80 C 3 dz2 Ryd( 4d) 0.00070 3.72339 81 C 4 S Cor( 1S) 1.99899 -10.03610 82 C 4 S Val( 2S) 0.86704 -0.12052 83 C 4 S Ryd( 3S) 0.00090 1.17944 84 C 4 S Ryd( 4S) 0.00005 2.19034 85 C 4 S Ryd( 5S) 0.00001 19.93608 86 C 4 px Val( 2p) 1.00155 -0.10475 87 C 4 px Ryd( 4p) 0.00055 0.60188 88 C 4 px Ryd( 3p) 0.00033 0.54653 89 C 4 px Ryd( 5p) 0.00002 2.67806 90 C 4 py Val( 2p) 1.09759 -0.06918 91 C 4 py Ryd( 4p) 0.00628 1.25236 92 C 4 py Ryd( 3p) 0.00017 1.09367 93 C 4 py Ryd( 5p) 0.00009 3.53336 94 C 4 pz Val( 2p) 1.08031 -0.05361 95 C 4 pz Ryd( 4p) 0.00443 1.29847 96 C 4 pz Ryd( 3p) 0.00014 1.02993 97 C 4 pz Ryd( 5p) 0.00015 3.32253 98 C 4 dxy Ryd( 3d) 0.00039 1.26227 99 C 4 dxy Ryd( 4d) 0.00021 3.36521 100 C 4 dxz Ryd( 3d) 0.00017 1.29341 101 C 4 dxz Ryd( 4d) 0.00018 3.34895 102 C 4 dyz Ryd( 3d) 0.00075 2.40406 103 C 4 dyz Ryd( 4d) 0.00074 3.76295 104 C 4 dx2y2 Ryd( 3d) 0.00092 2.09859 105 C 4 dx2y2 Ryd( 4d) 0.00021 3.72220 106 C 4 dz2 Ryd( 3d) 0.00091 2.30361 107 C 4 dz2 Ryd( 4d) 0.00068 3.67153 108 C 5 S Cor( 1S) 1.99899 -10.03609 109 C 5 S Val( 2S) 0.86709 -0.12052 110 C 5 S Ryd( 3S) 0.00076 1.18541 111 C 5 S Ryd( 4S) 0.00004 1.31004 112 C 5 S Ryd( 5S) 0.00001 20.83854 113 C 5 px Val( 2p) 1.00153 -0.10474 114 C 5 px Ryd( 4p) 0.00055 0.60705 115 C 5 px Ryd( 3p) 0.00036 0.39113 116 C 5 px Ryd( 5p) 0.00001 2.82828 117 C 5 py Val( 2p) 1.09732 -0.06829 118 C 5 py Ryd( 4p) 0.00536 1.26831 119 C 5 py Ryd( 3p) 0.00013 0.90285 120 C 5 py Ryd( 5p) 0.00013 3.73457 121 C 5 pz Val( 2p) 1.08069 -0.05439 122 C 5 pz Ryd( 4p) 0.00457 1.28284 123 C 5 pz Ryd( 3p) 0.00017 0.77614 124 C 5 pz Ryd( 5p) 0.00016 3.57895 125 C 5 dxy Ryd( 3d) 0.00037 1.21549 126 C 5 dxy Ryd( 4d) 0.00023 3.41198 127 C 5 dxz Ryd( 3d) 0.00016 1.24759 128 C 5 dxz Ryd( 4d) 0.00019 3.39477 129 C 5 dyz Ryd( 3d) 0.00075 2.41332 130 C 5 dyz Ryd( 4d) 0.00073 3.76782 131 C 5 dx2y2 Ryd( 3d) 0.00100 2.20792 132 C 5 dx2y2 Ryd( 4d) 0.00021 3.75107 133 C 5 dz2 Ryd( 3d) 0.00089 2.26032 134 C 5 dz2 Ryd( 4d) 0.00068 3.66853 135 C 6 S Cor( 1S) 1.99906 -10.02939 136 C 6 S Val( 2S) 0.93734 -0.15929 137 C 6 S Ryd( 3S) 0.00153 1.01696 138 C 6 S Ryd( 4S) 0.00005 3.13803 139 C 6 S Ryd( 5S) 0.00002 19.57160 140 C 6 px Val( 2p) 0.99253 -0.11083 141 C 6 px Ryd( 4p) 0.00104 0.52776 142 C 6 px Ryd( 3p) 0.00044 0.32435 143 C 6 px Ryd( 5p) 0.00001 2.78656 144 C 6 py Val( 2p) 1.05597 -0.04710 145 C 6 py Ryd( 4p) 0.00401 0.92560 146 C 6 py Ryd( 3p) 0.00042 0.68125 147 C 6 py Ryd( 5p) 0.00018 3.39496 148 C 6 pz Val( 2p) 1.16939 -0.05828 149 C 6 pz Ryd( 4p) 0.00637 1.12577 150 C 6 pz Ryd( 3p) 0.00020 0.52438 151 C 6 pz Ryd( 5p) 0.00007 3.46761 152 C 6 dxy Ryd( 3d) 0.00036 1.48824 153 C 6 dxy Ryd( 4d) 0.00009 3.03751 154 C 6 dxz Ryd( 3d) 0.00031 1.38591 155 C 6 dxz Ryd( 4d) 0.00004 2.92111 156 C 6 dyz Ryd( 3d) 0.00083 2.14333 157 C 6 dyz Ryd( 4d) 0.00032 3.58991 158 C 6 dx2y2 Ryd( 3d) 0.00122 2.19066 159 C 6 dx2y2 Ryd( 4d) 0.00017 3.43372 160 C 6 dz2 Ryd( 3d) 0.00073 1.88586 161 C 6 dz2 Ryd( 4d) 0.00074 3.50814 162 H 7 S Val( 1S) 0.79440 0.04348 163 H 7 S Ryd( 2S) 0.00069 1.37282 164 H 7 S Ryd( 3S) 0.00014 1.69842 165 H 7 px Ryd( 2p) 0.00021 1.94843 166 H 7 py Ryd( 2p) 0.00005 2.60536 167 H 7 pz Ryd( 2p) 0.00045 2.92263 168 C 8 S Cor( 1S) 1.99885 -10.02862 169 C 8 S Val( 2S) 0.91136 -0.15789 170 C 8 S Ryd( 3S) 0.00062 0.96880 171 C 8 S Ryd( 4S) 0.00002 21.28342 172 C 8 px Val( 2p) 0.99039 -0.11099 173 C 8 px Ryd( 4p) 0.00096 0.56628 174 C 8 px Ryd( 3p) 0.00079 0.47616 175 C 8 px Ryd( 5p) 0.00002 2.68165 176 C 8 py Val( 2p) 1.05286 -0.04289 177 C 8 py Ryd( 3p) 0.00346 1.02808 178 C 8 py Ryd( 4p) 0.00024 1.08242 179 C 8 py Ryd( 5p) 0.00014 3.36024 180 C 8 pz Val( 2p) 1.16837 -0.06218 181 C 8 pz Ryd( 4p) 0.00689 1.20257 182 C 8 pz Ryd( 3p) 0.00025 0.88686 183 C 8 pz Ryd( 5p) 0.00016 3.29761 184 C 8 dxy Ryd( 3d) 0.00046 1.38573 185 C 8 dxy Ryd( 4d) 0.00007 3.18195 186 C 8 dxz Ryd( 3d) 0.00030 1.27629 187 C 8 dxz Ryd( 4d) 0.00004 3.06237 188 C 8 dyz Ryd( 3d) 0.00078 2.10872 189 C 8 dyz Ryd( 4d) 0.00028 3.76600 190 C 8 dx2y2 Ryd( 3d) 0.00175 1.92676 191 C 8 dx2y2 Ryd( 4d) 0.00015 3.47750 192 C 8 dz2 Ryd( 3d) 0.00097 1.82449 193 C 8 dz2 Ryd( 4d) 0.00050 3.72429 194 C 9 S Cor( 1S) 1.99900 -10.03598 195 C 9 S Val( 2S) 0.86785 -0.12214 196 C 9 S Ryd( 3S) 0.00117 0.99956 197 C 9 S Ryd( 4S) 0.00005 6.46503 198 C 9 S Ryd( 5S) 0.00001 16.11495 199 C 9 px Val( 2p) 1.00151 -0.10455 200 C 9 px Ryd( 4p) 0.00055 0.60030 201 C 9 px Ryd( 3p) 0.00037 0.51992 202 C 9 px Ryd( 5p) 0.00002 2.70605 203 C 9 py Val( 2p) 1.09870 -0.07057 204 C 9 py Ryd( 4p) 0.00627 1.21749 205 C 9 py Ryd( 3p) 0.00019 1.14067 206 C 9 py Ryd( 5p) 0.00009 3.57485 207 C 9 pz Val( 2p) 1.08213 -0.05676 208 C 9 pz Ryd( 4p) 0.00419 1.23232 209 C 9 pz Ryd( 3p) 0.00013 1.00217 210 C 9 pz Ryd( 5p) 0.00014 3.32925 211 C 9 dxy Ryd( 3d) 0.00037 1.21374 212 C 9 dxy Ryd( 4d) 0.00023 3.41374 213 C 9 dxz Ryd( 3d) 0.00016 1.24587 214 C 9 dxz Ryd( 4d) 0.00019 3.39648 215 C 9 dyz Ryd( 3d) 0.00077 2.31415 216 C 9 dyz Ryd( 4d) 0.00076 3.77936 217 C 9 dx2y2 Ryd( 3d) 0.00093 2.04631 218 C 9 dx2y2 Ryd( 4d) 0.00022 3.74664 219 C 9 dz2 Ryd( 3d) 0.00097 2.15726 220 C 9 dz2 Ryd( 4d) 0.00067 3.66619 221 C 10 S Cor( 1S) 1.99898 -10.03618 222 C 10 S Val( 2S) 0.86676 -0.12037 223 C 10 S Ryd( 3S) 0.00059 1.24721 224 C 10 S Ryd( 4S) 0.00005 4.24002 225 C 10 S Ryd( 5S) 0.00001 17.92428 226 C 10 px Val( 2p) 1.00155 -0.10502 227 C 10 px Ryd( 4p) 0.00056 0.61087 228 C 10 px Ryd( 3p) 0.00033 0.38634 229 C 10 px Ryd( 5p) 0.00001 2.82953 230 C 10 py Val( 2p) 1.09470 -0.05878 231 C 10 py Ryd( 4p) 0.00556 1.53019 232 C 10 py Ryd( 3p) 0.00012 0.81329 233 C 10 py Ryd( 5p) 0.00012 3.72506 234 C 10 pz Val( 2p) 1.07914 -0.05213 235 C 10 pz Ryd( 4p) 0.00484 1.34814 236 C 10 pz Ryd( 3p) 0.00016 0.74757 237 C 10 pz Ryd( 5p) 0.00016 3.62161 238 C 10 dxy Ryd( 3d) 0.00040 1.28811 239 C 10 dxy Ryd( 4d) 0.00020 3.33937 240 C 10 dxz Ryd( 3d) 0.00018 1.31871 241 C 10 dxz Ryd( 4d) 0.00017 3.32364 242 C 10 dyz Ryd( 3d) 0.00075 2.52212 243 C 10 dyz Ryd( 4d) 0.00074 3.76123 244 C 10 dx2y2 Ryd( 3d) 0.00089 1.98731 245 C 10 dx2y2 Ryd( 4d) 0.00019 3.68823 246 C 10 dz2 Ryd( 3d) 0.00083 2.27941 247 C 10 dz2 Ryd( 4d) 0.00070 3.67424 248 C 11 S Cor( 1S) 1.99898 -10.02679 249 C 11 S Val( 2S) 0.92064 -0.14644 250 C 11 S Ryd( 3S) 0.00146 1.41388 251 C 11 S Ryd( 4S) 0.00004 9.09004 252 C 11 S Ryd( 5S) 0.00001 12.67877 253 C 11 px Val( 2p) 0.99038 -0.11091 254 C 11 px Ryd( 4p) 0.00098 0.56571 255 C 11 px Ryd( 3p) 0.00078 0.46947 256 C 11 px Ryd( 5p) 0.00002 2.68883 257 C 11 py Val( 2p) 1.05290 -0.04270 258 C 11 py Ryd( 3p) 0.00343 1.02878 259 C 11 py Ryd( 4p) 0.00025 1.07851 260 C 11 py Ryd( 5p) 0.00014 3.36453 261 C 11 pz Val( 2p) 1.16922 -0.05992 262 C 11 pz Ryd( 4p) 0.00575 1.26939 263 C 11 pz Ryd( 3p) 0.00025 0.88270 264 C 11 pz Ryd( 5p) 0.00016 3.33844 265 C 11 dxy Ryd( 3d) 0.00048 1.49667 266 C 11 dxy Ryd( 4d) 0.00005 3.07102 267 C 11 dxz Ryd( 3d) 0.00030 1.40111 268 C 11 dxz Ryd( 4d) 0.00004 2.93755 269 C 11 dyz Ryd( 3d) 0.00081 2.16771 270 C 11 dyz Ryd( 4d) 0.00025 3.70292 271 C 11 dx2y2 Ryd( 3d) 0.00114 2.38981 272 C 11 dx2y2 Ryd( 4d) 0.00021 3.57060 273 C 11 dz2 Ryd( 3d) 0.00086 1.93678 274 C 11 dz2 Ryd( 4d) 0.00050 3.63775 275 H 12 S Val( 1S) 0.79652 0.03883 276 H 12 S Ryd( 2S) 0.00211 0.47038 277 H 12 S Ryd( 3S) 0.00018 2.34171 278 H 12 px Ryd( 2p) 0.00021 1.97829 279 H 12 py Ryd( 2p) 0.00005 2.65885 280 H 12 pz Ryd( 2p) 0.00032 2.98530 281 C 13 S Cor( 1S) 1.99907 -10.02937 282 C 13 S Val( 2S) 0.93742 -0.15916 283 C 13 S Ryd( 3S) 0.00148 1.08115 284 C 13 S Ryd( 4S) 0.00005 4.07652 285 C 13 S Ryd( 5S) 0.00002 18.60168 286 C 13 px Val( 2p) 0.99253 -0.11087 287 C 13 px Ryd( 4p) 0.00102 0.52759 288 C 13 px Ryd( 3p) 0.00045 0.31812 289 C 13 px Ryd( 5p) 0.00001 2.79300 290 C 13 py Val( 2p) 1.05597 -0.04678 291 C 13 py Ryd( 4p) 0.00407 0.92594 292 C 13 py Ryd( 3p) 0.00043 0.62226 293 C 13 py Ryd( 5p) 0.00019 3.40275 294 C 13 pz Val( 2p) 1.16903 -0.05715 295 C 13 pz Ryd( 4p) 0.00650 1.15671 296 C 13 pz Ryd( 3p) 0.00020 0.51792 297 C 13 pz Ryd( 5p) 0.00006 3.47321 298 C 13 dxy Ryd( 3d) 0.00036 1.46112 299 C 13 dxy Ryd( 4d) 0.00009 3.06463 300 C 13 dxz Ryd( 3d) 0.00031 1.35589 301 C 13 dxz Ryd( 4d) 0.00004 2.95113 302 C 13 dyz Ryd( 3d) 0.00083 2.08553 303 C 13 dyz Ryd( 4d) 0.00034 3.59666 304 C 13 dx2y2 Ryd( 3d) 0.00123 2.12753 305 C 13 dx2y2 Ryd( 4d) 0.00018 3.45178 306 C 13 dz2 Ryd( 3d) 0.00073 1.86184 307 C 13 dz2 Ryd( 4d) 0.00075 3.53094 308 C 14 S Cor( 1S) 1.99914 -10.03165 309 C 14 S Val( 2S) 0.94985 -0.16809 310 C 14 S Ryd( 3S) 0.00093 1.53267 311 C 14 S Ryd( 4S) 0.00012 2.05690 312 C 14 S Ryd( 5S) 0.00000 20.04817 313 C 14 px Val( 2p) 1.00216 -0.11161 314 C 14 px Ryd( 4p) 0.00152 0.50863 315 C 14 px Ryd( 3p) 0.00032 0.32419 316 C 14 px Ryd( 5p) 0.00003 2.75080 317 C 14 py Val( 2p) 1.15113 -0.05667 318 C 14 py Ryd( 4p) 0.00587 1.00036 319 C 14 py Ryd( 3p) 0.00029 0.48255 320 C 14 py Ryd( 5p) 0.00011 3.40079 321 C 14 pz Val( 2p) 1.08059 -0.05170 322 C 14 pz Ryd( 4p) 0.00512 0.88983 323 C 14 pz Ryd( 3p) 0.00038 0.56107 324 C 14 pz Ryd( 5p) 0.00015 3.35806 325 C 14 dxy Ryd( 3d) 0.00031 1.37751 326 C 14 dxy Ryd( 4d) 0.00007 2.95957 327 C 14 dxz Ryd( 3d) 0.00023 1.43300 328 C 14 dxz Ryd( 4d) 0.00010 3.00820 329 C 14 dyz Ryd( 3d) 0.00086 2.20238 330 C 14 dyz Ryd( 4d) 0.00073 3.58234 331 C 14 dx2y2 Ryd( 3d) 0.00113 1.79081 332 C 14 dx2y2 Ryd( 4d) 0.00022 3.33525 333 C 14 dz2 Ryd( 3d) 0.00093 2.04072 334 C 14 dz2 Ryd( 4d) 0.00034 3.44851 335 C 15 S Cor( 1S) 1.99917 -10.03139 336 C 15 S Val( 2S) 0.95096 -0.16981 337 C 15 S Ryd( 3S) 0.00178 0.78503 338 C 15 S Ryd( 4S) 0.00007 0.90734 339 C 15 S Ryd( 5S) 0.00001 22.30383 340 C 15 px Val( 2p) 1.00195 -0.11106 341 C 15 px Ryd( 4p) 0.00175 0.49659 342 C 15 px Ryd( 3p) 0.00031 0.32925 343 C 15 px Ryd( 5p) 0.00003 2.75722 344 C 15 py Val( 2p) 1.15567 -0.06142 345 C 15 py Ryd( 4p) 0.00640 0.94387 346 C 15 py Ryd( 3p) 0.00030 0.48597 347 C 15 py Ryd( 5p) 0.00011 3.41090 348 C 15 pz Val( 2p) 1.08148 -0.05142 349 C 15 pz Ryd( 4p) 0.00505 0.88513 350 C 15 pz Ryd( 3p) 0.00034 0.63565 351 C 15 pz Ryd( 5p) 0.00015 3.35213 352 C 15 dxy Ryd( 3d) 0.00032 1.46898 353 C 15 dxy Ryd( 4d) 0.00007 2.86810 354 C 15 dxz Ryd( 3d) 0.00024 1.52058 355 C 15 dxz Ryd( 4d) 0.00009 2.92062 356 C 15 dyz Ryd( 3d) 0.00059 2.22771 357 C 15 dyz Ryd( 4d) 0.00073 3.50960 358 C 15 dx2y2 Ryd( 3d) 0.00112 1.83720 359 C 15 dx2y2 Ryd( 4d) 0.00024 3.25383 360 C 15 dz2 Ryd( 3d) 0.00093 2.13671 361 C 15 dz2 Ryd( 4d) 0.00033 3.42927 362 C 16 S Cor( 1S) 1.99888 -10.03189 363 C 16 S Val( 2S) 0.92451 -0.16690 364 C 16 S Ryd( 3S) 0.00038 0.69136 365 C 16 S Ryd( 4S) 0.00004 22.32211 366 C 16 px Val( 2p) 0.99252 -0.11096 367 C 16 px Ryd( 4p) 0.00099 0.52714 368 C 16 px Ryd( 3p) 0.00049 0.30932 369 C 16 px Ryd( 5p) 0.00001 2.80234 370 C 16 py Val( 2p) 1.05626 -0.04778 371 C 16 py Ryd( 4p) 0.00427 0.92814 372 C 16 py Ryd( 3p) 0.00034 0.73631 373 C 16 py Ryd( 5p) 0.00017 3.43849 374 C 16 pz Val( 2p) 1.16779 -0.05992 375 C 16 pz Ryd( 4p) 0.00718 1.01391 376 C 16 pz Ryd( 3p) 0.00019 0.53061 377 C 16 pz Ryd( 5p) 0.00009 3.52255 378 C 16 dxy Ryd( 3d) 0.00030 1.22972 379 C 16 dxy Ryd( 4d) 0.00015 3.29602 380 C 16 dxz Ryd( 3d) 0.00030 1.09444 381 C 16 dxz Ryd( 4d) 0.00005 3.21258 382 C 16 dyz Ryd( 3d) 0.00075 1.98840 383 C 16 dyz Ryd( 4d) 0.00040 3.74507 384 C 16 dx2y2 Ryd( 3d) 0.00263 1.57719 385 C 16 dx2y2 Ryd( 4d) 0.00019 3.51398 386 C 16 dz2 Ryd( 3d) 0.00097 1.70713 387 C 16 dz2 Ryd( 4d) 0.00069 3.72010 388 H 17 S Val( 1S) 0.79547 0.04543 389 H 17 S Ryd( 2S) 0.00075 1.51051 390 H 17 S Ryd( 3S) 0.00013 1.63434 391 H 17 px Ryd( 2p) 0.00021 1.94843 392 H 17 py Ryd( 2p) 0.00005 2.61024 393 H 17 pz Ryd( 2p) 0.00041 2.92919 394 H 18 S Val( 1S) 0.79303 0.04632 395 H 18 S Ryd( 2S) 0.00053 0.99479 396 H 18 S Ryd( 3S) 0.00015 2.01600 397 H 18 px Ryd( 2p) 0.00021 1.91616 398 H 18 py Ryd( 2p) 0.00030 2.82923 399 H 18 pz Ryd( 2p) 0.00017 2.63328 400 H 19 S Val( 1S) 0.79306 0.04615 401 H 19 S Ryd( 2S) 0.00054 1.08031 402 H 19 S Ryd( 3S) 0.00016 2.00065 403 H 19 px Ryd( 2p) 0.00021 1.91616 404 H 19 py Ryd( 2p) 0.00030 2.82231 405 H 19 pz Ryd( 2p) 0.00015 2.63222 406 H 20 S Val( 1S) 0.79439 0.04349 407 H 20 S Ryd( 2S) 0.00069 1.41661 408 H 20 S Ryd( 3S) 0.00015 1.66527 409 H 20 px Ryd( 2p) 0.00021 1.94843 410 H 20 py Ryd( 2p) 0.00005 2.60441 411 H 20 pz Ryd( 2p) 0.00043 2.92955 412 H 21 S Val( 1S) 0.79690 0.03997 413 H 21 S Ryd( 2S) 0.00211 0.77454 414 H 21 S Ryd( 3S) 0.00023 2.38602 415 H 21 px Ryd( 2p) 0.00021 1.97829 416 H 21 py Ryd( 2p) 0.00005 2.65880 417 H 21 pz Ryd( 2p) 0.00033 2.98738 418 H 22 S Val( 1S) 0.79548 0.04540 419 H 22 S Ryd( 2S) 0.00075 1.52666 420 H 22 S Ryd( 3S) 0.00013 1.60599 421 H 22 px Ryd( 2p) 0.00021 1.94843 422 H 22 py Ryd( 2p) 0.00005 2.60711 423 H 22 pz Ryd( 2p) 0.00041 2.92973 424 H 23 S Val( 1S) 0.79303 0.04631 425 H 23 S Ryd( 2S) 0.00053 0.99679 426 H 23 S Ryd( 3S) 0.00015 2.01418 427 H 23 px Ryd( 2p) 0.00021 1.91616 428 H 23 py Ryd( 2p) 0.00030 2.82703 429 H 23 pz Ryd( 2p) 0.00017 2.63668 430 H 24 S Val( 1S) 0.79306 0.04614 431 H 24 S Ryd( 2S) 0.00054 1.08116 432 H 24 S Ryd( 3S) 0.00015 2.00005 433 H 24 px Ryd( 2p) 0.00021 1.91616 434 H 24 py Ryd( 2p) 0.00030 2.82182 435 H 24 pz Ryd( 2p) 0.00015 2.63194 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 8 1 low occupancy (<1.9990e) core orbital found on C 9 1 low occupancy (<1.9990e) core orbital found on C 10 1 low occupancy (<1.9990e) core orbital found on C 11 1 low occupancy (<1.9990e) core orbital found on C 16 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 C 10 Population inversion found on atom C 11 Population inversion found on atom C 13 Population inversion found on atom C 14 Population inversion found on atom C 15 Population inversion found on atom C 16 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.20273 1.99915 4.18379 0.01980 6.20273 C 2 -0.21008 1.99917 4.18996 0.02095 6.21008 C 3 -0.16046 1.99888 4.14091 0.02067 6.16046 C 4 -0.06375 1.99899 4.04648 0.01829 6.06375 C 5 -0.06308 1.99899 4.04663 0.01746 6.06308 C 6 -0.17342 1.99906 4.15522 0.01913 6.17342 H 7 0.20406 0.00000 0.79440 0.00153 0.79594 C 8 -0.14068 1.99885 4.12298 0.01884 6.14068 C 9 -0.06763 1.99900 4.05018 0.01846 6.06763 C 10 -0.05871 1.99898 4.04216 0.01757 6.05871 C 11 -0.15002 1.99898 4.13314 0.01790 6.15002 H 12 0.20061 0.00000 0.79652 0.00287 0.79939 C 13 -0.17336 1.99907 4.15495 0.01934 6.17336 C 14 -0.20265 1.99914 4.18373 0.01977 6.20265 C 15 -0.21018 1.99917 4.19006 0.02095 6.21018 C 16 -0.16054 1.99888 4.14109 0.02057 6.16054 H 17 0.20299 0.00000 0.79547 0.00154 0.79701 H 18 0.20562 0.00000 0.79303 0.00135 0.79438 H 19 0.20558 0.00000 0.79306 0.00136 0.79442 H 20 0.20408 0.00000 0.79439 0.00154 0.79592 H 21 0.20018 0.00000 0.79690 0.00292 0.79982 H 22 0.20297 0.00000 0.79548 0.00155 0.79703 H 23 0.20561 0.00000 0.79303 0.00135 0.79439 H 24 0.20558 0.00000 0.79306 0.00136 0.79442 ======================================================================= * Total * 0.00000 27.98630 65.72661 0.28709 94.00000 Natural Population -------------------------------------------------------- Core 27.98630 ( 99.9511% of 28) Valence 65.72661 ( 99.5858% of 66) Natural Minimal Basis 93.71291 ( 99.6946% of 94) Natural Rydberg Basis 0.28709 ( 0.3054% of 94) -------------------------------------------------------- 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( 0.92)2p( 3.22)4p( 0.01) C 4 [core]2S( 0.87)2p( 3.18)4p( 0.01) C 5 [core]2S( 0.87)2p( 3.18)4p( 0.01) C 6 [core]2S( 0.94)2p( 3.22)4p( 0.01) H 7 1S( 0.79) C 8 [core]2S( 0.91)2p( 3.21)4p( 0.01) C 9 [core]2S( 0.87)2p( 3.18)4p( 0.01) C 10 [core]2S( 0.87)2p( 3.18)4p( 0.01) C 11 [core]2S( 0.92)2p( 3.21)4p( 0.01) H 12 1S( 0.80) C 13 [core]2S( 0.94)2p( 3.22)4p( 0.01) C 14 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 15 [core]2S( 0.95)2p( 3.24)4p( 0.01) C 16 [core]2S( 0.92)2p( 3.22)4p( 0.01) H 17 1S( 0.80) H 18 1S( 0.79) H 19 1S( 0.79) H 20 1S( 0.79) H 21 1S( 0.80) H 22 1S( 0.80) H 23 1S( 0.79) H 24 1S( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 86.37354 7.62646 14 26 0 7 7 7 0.60 2(2) 1.90 86.37354 7.62646 14 26 0 7 7 7 0.60 3(1) 1.80 86.37354 7.62646 14 26 0 7 7 7 0.60 4(2) 1.80 86.37354 7.62646 14 26 0 7 7 7 0.60 5(1) 1.70 89.45750 4.54250 14 30 0 3 3 7 0.37 6(2) 1.70 89.45750 4.54250 14 30 0 3 3 7 0.37 7(1) 1.60 90.69481 3.30519 14 32 0 1 1 7 0.37 8(2) 1.60 90.69481 3.30519 14 32 0 1 1 7 0.37 9(3) 1.60 90.69481 3.30519 14 32 0 1 1 7 0.37 10(1) 1.50 90.17368 3.82632 14 32 0 1 1 7 0.60 11(2) 1.50 90.42456 3.57544 14 32 0 1 1 7 0.60 12(3) 1.50 90.69481 3.30519 14 32 0 1 1 7 0.37 13(4) 1.50 90.69481 3.30519 14 32 0 1 1 7 0.37 14(5) 1.50 90.69481 3.30519 14 32 0 1 1 7 0.37 15(1) 1.60 90.69481 3.30519 14 32 0 1 1 7 0.37 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 8 1 low occupancy (<1.9990e) core orbital found on C 9 1 low occupancy (<1.9990e) core orbital found on C 10 1 low occupancy (<1.9990e) core orbital found on C 11 1 low occupancy (<1.9990e) core orbital found on C 16 -------------------------------------------------------- Core 27.98633 ( 99.951% of 28) Valence Lewis 62.70848 ( 95.013% of 66) ================== ============================ Total Lewis 90.69481 ( 96.484% of 94) ----------------------------------------------------- Valence non-Lewis 3.11374 ( 3.312% of 94) Rydberg non-Lewis 0.19145 ( 0.204% of 94) ================== ============================ Total non-Lewis 3.30519 ( 3.516% of 94) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97739) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 34.62%)p 1.89( 65.28%)d 0.00( 0.11%) 0.0000 0.5883 -0.0092 -0.0009 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0279 -0.0408 -0.0050 -0.0016 0.8061 -0.0186 0.0123 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0061 0.0022 -0.0141 0.0092 0.0266 0.0066 ( 50.00%) 0.7071* C 2 s( 34.62%)p 1.89( 65.27%)d 0.00( 0.11%) 0.0000 0.5883 -0.0060 -0.0013 0.0012 0.0000 0.0000 0.0000 0.0000 0.0285 -0.0410 -0.0054 -0.0020 -0.8061 0.0152 -0.0122 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0051 -0.0022 -0.0140 0.0101 0.0276 0.0050 2. (1.97984) BD ( 1) C 1 - C 6 ( 49.76%) 0.7054* C 1 s( 36.90%)p 1.71( 62.99%)d 0.00( 0.12%) 0.0001 0.6073 -0.0123 -0.0009 0.0002 0.0000 0.0000 0.0000 0.0000 -0.6719 -0.0027 -0.0125 -0.0039 -0.4197 0.0452 -0.0016 0.0003 0.0000 0.0000 0.0000 0.0000 0.0137 0.0099 -0.0292 0.0015 0.0015 -0.0053 ( 50.24%) 0.7088* C 6 s( 37.09%)p 1.69( 62.80%)d 0.00( 0.10%) 0.0000 0.6087 -0.0212 -0.0006 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.6933 -0.0381 -0.0068 0.0012 0.3811 0.0240 -0.0091 0.0026 0.0000 0.0000 -0.0000 -0.0000 0.0173 0.0086 -0.0225 0.0005 0.0100 -0.0078 3. (1.77419) BD ( 2) C 1 - C 6 ( 50.31%) 0.7093* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0217 -0.0173 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0170 -0.0062 -0.0018 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 49.69%) 0.7049* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0160 0.0184 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 0.0062 0.0150 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.97907) BD ( 1) C 1 - H 24 ( 60.33%) 0.7767* C 1 s( 28.35%)p 2.53( 71.60%)d 0.00( 0.05%) -0.0004 0.5322 0.0183 0.0019 0.0004 0.0000 0.0000 0.0000 0.0000 0.7382 0.0138 -0.0016 -0.0018 -0.4133 -0.0073 0.0015 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0153 -0.0085 -0.0096 -0.0064 -0.0037 -0.0022 ( 39.67%) 0.6299* H 24 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0006 0.0009 0.0000 -0.0171 0.0109 5. (1.97830) BD ( 1) C 2 - C 3 ( 50.11%) 0.7079* C 2 s( 37.07%)p 1.69( 62.82%)d 0.00( 0.10%) 0.0001 0.6085 -0.0229 -0.0003 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.6704 0.0042 -0.0113 -0.0032 0.4200 -0.0470 0.0020 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0110 -0.0108 -0.0273 0.0020 0.0016 -0.0062 ( 49.89%) 0.7063* C 3 s( 36.64%)p 1.72( 63.14%)d 0.01( 0.22%) 0.0002 0.6053 0.0026 0.0017 0.0000 0.0000 0.0000 0.0000 0.6952 -0.0418 -0.0076 0.0005 -0.3807 -0.0364 0.0090 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.0118 -0.0385 0.0026 0.0149 -0.0080 6. (1.77419) BD ( 2) C 2 - C 3 ( 50.31%) 0.7093* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0261 -0.0170 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0173 -0.0053 0.0019 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 49.69%) 0.7049* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0148 0.0197 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.0078 -0.0142 -0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.97954) BD ( 1) C 2 - H 23 ( 60.34%) 0.7768* C 2 s( 28.23%)p 2.54( 71.73%)d 0.00( 0.04%) -0.0004 0.5307 0.0254 0.0016 -0.0006 0.0000 0.0000 0.0000 0.0000 0.7392 0.0127 -0.0025 -0.0027 0.4130 0.0079 0.0011 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0125 0.0094 -0.0125 -0.0041 -0.0014 -0.0033 ( 39.66%) 0.6297* H 23 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0009 0.0000 -0.0174 -0.0117 8. (1.97316) BD ( 1) C 3 - C 4 ( 48.29%) 0.6949* C 3 s( 34.62%)p 1.88( 65.22%)d 0.00( 0.16%) 0.0001 0.5884 -0.0010 0.0021 0.0000 0.0000 0.0000 0.0000 -0.7169 0.0186 0.0115 0.0000 -0.3701 -0.0276 0.0074 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0155 0.0105 -0.0307 -0.0012 0.0138 -0.0081 ( 51.71%) 0.7191* C 4 s( 33.29%)p 2.00( 66.65%)d 0.00( 0.06%) 0.0000 0.5769 -0.0060 -0.0020 0.0003 0.0000 -0.0000 0.0000 -0.0000 0.7128 0.0039 -0.0067 0.0015 0.3976 -0.0190 -0.0034 0.0013 0.0000 0.0000 -0.0000 -0.0000 0.0071 0.0119 -0.0179 -0.0034 0.0060 -0.0065 9. (1.97869) BD ( 1) C 3 - H 22 ( 60.23%) 0.7761* C 3 s( 28.30%)p 2.53( 71.65%)d 0.00( 0.05%) -0.0004 0.5320 -0.0019 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0080 -0.0014 0.0006 0.8464 0.0072 -0.0013 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0014 0.0003 -0.0066 0.0054 0.0169 0.0126 ( 39.77%) 0.6307* H 22 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0012 0.0007 0.0000 0.0001 -0.0204 10. (1.96083) BD ( 1) C 4 - C 5 ( 49.99%) 0.7070* C 4 s( 31.96%)p 2.13( 67.97%)d 0.00( 0.07%) -0.0000 0.5653 0.0091 0.0012 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0018 0.0032 0.0007 0.0001 -0.8243 -0.0103 0.0059 -0.0023 0.0000 0.0000 -0.0000 -0.0000 0.0015 0.0002 -0.0121 0.0068 0.0193 0.0120 ( 50.01%) 0.7072* C 5 s( 31.95%)p 2.13( 67.98%)d 0.00( 0.07%) 0.0000 0.5652 0.0095 0.0014 0.0005 -0.0000 0.0000 -0.0000 0.0000 0.0029 -0.0046 0.0013 -0.0012 0.8244 0.0094 -0.0078 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0017 0.0009 -0.0132 0.0060 0.0174 0.0132 11. (1.97391) BD ( 1) C 4 - C 11 ( 51.10%) 0.7149* C 4 s( 34.59%)p 1.89( 65.35%)d 0.00( 0.06%) -0.0000 0.5881 -0.0043 0.0009 -0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.7009 -0.0129 0.0051 -0.0022 0.4021 -0.0175 -0.0007 0.0011 0.0000 0.0000 -0.0000 -0.0000 -0.0083 -0.0126 -0.0173 -0.0046 0.0024 -0.0051 ( 48.90%) 0.6993* C 11 s( 35.95%)p 1.78( 63.96%)d 0.00( 0.09%) 0.0000 0.5995 0.0113 0.0017 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.7066 -0.0192 -0.0084 0.0017 -0.3732 -0.0216 0.0075 -0.0041 0.0000 0.0000 0.0000 0.0000 -0.0168 -0.0078 -0.0215 -0.0004 0.0089 -0.0072 12. (1.97352) BD ( 1) C 5 - C 6 ( 51.46%) 0.7173* C 5 s( 33.32%)p 2.00( 66.63%)d 0.00( 0.06%) -0.0000 0.5772 -0.0027 0.0007 -0.0006 -0.0000 0.0000 -0.0000 0.0000 0.7121 0.0126 -0.0044 0.0001 -0.3985 0.0157 0.0021 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0075 -0.0123 -0.0163 -0.0050 0.0049 -0.0056 ( 48.54%) 0.6967* C 6 s( 34.49%)p 1.90( 65.40%)d 0.00( 0.11%) 0.0001 0.5873 -0.0005 -0.0010 0.0017 -0.0000 -0.0000 -0.0000 -0.0000 -0.7187 0.0202 0.0128 -0.0002 0.3693 0.0207 -0.0085 0.0031 0.0000 0.0000 -0.0000 -0.0000 -0.0172 -0.0076 -0.0233 -0.0001 0.0094 -0.0084 13. (1.97338) BD ( 1) C 5 - C 8 ( 51.34%) 0.7165* C 5 s( 34.58%)p 1.89( 65.36%)d 0.00( 0.06%) 0.0000 0.5880 -0.0077 -0.0017 0.0002 -0.0000 0.0000 -0.0000 0.0000 -0.7016 -0.0045 0.0067 -0.0013 -0.4010 0.0209 0.0027 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0069 0.0129 -0.0182 -0.0048 0.0038 -0.0055 ( 48.66%) 0.6976* C 8 s( 35.86%)p 1.79( 64.01%)d 0.00( 0.14%) 0.0001 0.5988 0.0040 0.0010 -0.0000 -0.0000 -0.0000 0.0000 0.7065 -0.0197 -0.0083 0.0019 0.3736 0.0277 -0.0072 0.0037 -0.0000 -0.0000 -0.0000 -0.0000 0.0164 0.0088 -0.0288 0.0023 0.0110 -0.0075 14. (1.62054) BD ( 2) C 5 - C 8 ( 50.42%) 0.7100* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 0.0000 0.0000 0.0000 -0.0000 0.9997 -0.0004 0.0194 -0.0010 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0093 -0.0071 -0.0020 -0.0050 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 ( 49.58%) 0.7042* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 0.9994 0.0072 0.0277 -0.0004 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0089 0.0034 0.0146 0.0037 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 15. (1.97819) BD ( 1) C 6 - H 7 ( 60.27%) 0.7763* C 6 s( 28.29%)p 2.53( 71.67%)d 0.00( 0.04%) 0.0004 -0.5316 -0.0182 -0.0015 0.0014 0.0000 0.0000 0.0000 0.0000 0.0009 0.0053 -0.0023 -0.0003 0.8465 0.0112 0.0010 -0.0031 -0.0000 -0.0000 0.0000 0.0000 -0.0017 0.0007 0.0005 -0.0025 -0.0165 -0.0111 ( 39.73%) 0.6303* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 -0.0008 0.0000 0.0005 -0.0214 16. (1.97304) BD ( 1) C 8 - C 9 ( 48.67%) 0.6977* C 8 s( 35.87%)p 1.78( 64.00%)d 0.00( 0.13%) 0.0001 0.5989 0.0055 0.0008 -0.0000 -0.0000 -0.0000 0.0000 -0.7066 0.0193 0.0080 -0.0018 0.3735 0.0272 -0.0074 0.0038 -0.0000 -0.0000 -0.0000 -0.0000 -0.0162 -0.0089 -0.0286 0.0022 0.0106 -0.0073 ( 51.33%) 0.7164* C 9 s( 34.61%)p 1.89( 65.33%)d 0.00( 0.06%) 0.0000 0.5882 -0.0077 -0.0002 0.0003 -0.0000 0.0000 -0.0000 0.0000 0.7012 0.0090 -0.0064 0.0023 -0.4013 0.0212 0.0017 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0070 -0.0131 -0.0174 -0.0051 0.0035 -0.0054 17. (1.97887) BD ( 1) C 8 - H 21 ( 60.18%) 0.7758* C 8 s( 27.95%)p 2.58( 71.98%)d 0.00( 0.07%) 0.0004 -0.5286 0.0065 0.0013 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0002 0.0004 -0.0001 0.8483 0.0012 -0.0092 -0.0043 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0098 -0.0077 -0.0222 -0.0074 ( 39.82%) 0.6310* H 21 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0020 -0.0015 0.0000 -0.0001 -0.0169 18. (1.96079) BD ( 1) C 9 - C 10 ( 50.00%) 0.7071* C 9 s( 31.92%)p 2.13( 68.01%)d 0.00( 0.08%) 0.0000 0.5648 0.0134 0.0013 -0.0002 -0.0000 0.0000 -0.0000 0.0000 -0.0024 0.0009 -0.0005 0.0005 0.8246 0.0105 -0.0058 0.0021 0.0000 0.0000 0.0000 0.0000 0.0020 -0.0004 -0.0146 0.0064 0.0190 0.0130 ( 50.00%) 0.7071* C 10 s( 32.00%)p 2.12( 67.94%)d 0.00( 0.06%) -0.0000 0.5657 0.0057 0.0013 0.0007 0.0000 -0.0000 0.0000 -0.0000 -0.0022 0.0002 -0.0012 0.0005 -0.8241 -0.0087 0.0078 -0.0017 -0.0000 -0.0000 0.0000 0.0000 -0.0016 0.0005 -0.0099 0.0061 0.0180 0.0119 19. (1.97295) BD ( 1) C 9 - C 16 ( 51.70%) 0.7190* C 9 s( 33.31%)p 2.00( 66.63%)d 0.00( 0.06%) 0.0000 0.5771 -0.0064 -0.0008 -0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.7125 -0.0079 0.0065 -0.0014 -0.3978 0.0193 0.0032 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0066 0.0124 -0.0164 -0.0046 0.0064 -0.0061 ( 48.30%) 0.6950* C 16 s( 34.61%)p 1.88( 65.23%)d 0.00( 0.16%) 0.0001 0.5883 -0.0015 0.0020 -0.0000 -0.0000 -0.0000 -0.0000 0.7170 -0.0181 -0.0111 0.0002 0.3701 0.0270 -0.0072 0.0027 -0.0000 -0.0000 -0.0000 -0.0000 0.0155 0.0105 -0.0311 -0.0009 0.0136 -0.0080 20. (1.97393) BD ( 1) C 10 - C 11 ( 51.11%) 0.7149* C 10 s( 34.55%)p 1.89( 65.39%)d 0.00( 0.06%) -0.0000 0.5878 -0.0041 -0.0006 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.7014 0.0097 -0.0059 0.0016 0.4019 -0.0181 -0.0013 0.0006 0.0000 0.0000 0.0000 0.0000 0.0084 0.0125 -0.0179 -0.0040 0.0024 -0.0051 ( 48.89%) 0.6992* C 11 s( 35.96%)p 1.78( 63.95%)d 0.00( 0.09%) 0.0000 0.5996 0.0116 0.0012 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7065 0.0190 0.0079 -0.0015 -0.3733 -0.0215 0.0074 -0.0039 0.0000 0.0000 0.0000 0.0000 0.0170 0.0076 -0.0210 -0.0006 0.0091 -0.0073 21. (1.62054) BD ( 2) C 10 - C 11 ( 50.42%) 0.7100* C 10 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9997 -0.0032 0.0184 -0.0008 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0098 0.0064 0.0024 0.0048 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 ( 49.58%) 0.7042* C 11 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9994 0.0080 0.0276 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0092 -0.0027 -0.0148 -0.0027 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 22. (1.97355) BD ( 1) C 10 - C 13 ( 51.46%) 0.7173* C 10 s( 33.30%)p 2.00( 66.64%)d 0.00( 0.06%) 0.0000 0.5771 -0.0031 -0.0006 -0.0006 0.0000 -0.0000 0.0000 -0.0000 -0.7123 -0.0099 0.0047 -0.0002 0.3983 -0.0163 -0.0023 0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0083 -0.0118 -0.0167 -0.0037 0.0043 -0.0059 ( 48.54%) 0.6967* C 13 s( 34.49%)p 1.90( 65.41%)d 0.00( 0.11%) 0.0001 0.5872 -0.0005 -0.0014 0.0015 0.0000 0.0000 0.0000 0.0000 0.7186 -0.0205 -0.0132 0.0001 -0.3695 -0.0207 0.0083 -0.0029 0.0000 0.0000 -0.0000 -0.0000 -0.0170 -0.0079 -0.0233 -0.0005 0.0096 -0.0082 23. (1.97886) BD ( 1) C 11 - H 12 ( 60.20%) 0.7759* C 11 s( 27.95%)p 2.58( 71.99%)d 0.00( 0.06%) -0.0004 0.5283 -0.0186 -0.0025 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0004 -0.0001 0.8484 0.0033 -0.0090 -0.0043 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 -0.0062 0.0064 0.0216 0.0066 ( 39.80%) 0.6308* H 12 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0033 0.0011 0.0000 -0.0001 -0.0169 24. (1.97978) BD ( 1) C 13 - C 14 ( 50.24%) 0.7088* C 13 s( 37.08%)p 1.69( 62.82%)d 0.00( 0.10%) 0.0000 0.6086 -0.0209 -0.0005 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.6933 0.0382 0.0071 -0.0011 -0.3811 -0.0241 0.0089 -0.0023 0.0000 0.0000 -0.0000 -0.0000 0.0172 0.0089 -0.0224 0.0001 0.0102 -0.0077 ( 49.76%) 0.7054* C 14 s( 36.90%)p 1.71( 62.98%)d 0.00( 0.12%) 0.0001 0.6073 -0.0124 -0.0009 0.0002 0.0000 0.0000 0.0000 0.0000 0.6719 0.0027 0.0124 0.0040 0.4197 -0.0452 0.0014 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0138 0.0099 -0.0292 0.0016 0.0015 -0.0053 25. (1.77419) BD ( 2) C 13 - C 14 ( 49.69%) 0.7049* C 13 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0156 0.0187 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0093 -0.0063 -0.0150 -0.0034 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 50.31%) 0.7093* C 14 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9994 0.0218 -0.0173 0.0018 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0170 0.0061 0.0018 0.0030 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 26. (1.97794) BD ( 1) C 13 - H 20 ( 60.26%) 0.7763* C 13 s( 28.31%)p 2.53( 71.65%)d 0.00( 0.04%) -0.0004 0.5318 0.0177 0.0016 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0011 0.0060 -0.0022 -0.0002 0.8464 0.0118 0.0010 -0.0028 0.0000 0.0000 -0.0000 -0.0000 0.0017 -0.0009 -0.0013 0.0029 0.0158 0.0118 ( 39.74%) 0.6304* H 20 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0015 0.0008 0.0000 0.0002 -0.0210 27. (1.97740) BD ( 1) C 14 - C 15 ( 50.00%) 0.7071* C 14 s( 34.62%)p 1.89( 65.28%)d 0.00( 0.11%) 0.0000 0.5883 -0.0092 -0.0008 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0279 0.0408 0.0050 0.0017 -0.8061 0.0187 -0.0123 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0061 0.0022 -0.0141 0.0092 0.0266 0.0065 ( 50.00%) 0.7071* C 15 s( 34.62%)p 1.89( 65.27%)d 0.00( 0.11%) 0.0000 0.5883 -0.0059 -0.0011 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0285 0.0410 0.0054 0.0020 0.8061 -0.0151 0.0121 0.0007 0.0000 0.0000 0.0000 0.0000 0.0050 -0.0022 -0.0141 0.0100 0.0276 0.0051 28. (1.97905) BD ( 1) C 14 - H 19 ( 60.33%) 0.7767* C 14 s( 28.35%)p 2.53( 71.61%)d 0.00( 0.05%) 0.0004 -0.5321 -0.0183 -0.0018 -0.0004 0.0000 0.0000 0.0000 0.0000 0.7383 0.0138 -0.0016 -0.0018 -0.4132 -0.0074 0.0014 0.0016 0.0000 0.0000 0.0000 0.0000 0.0153 0.0085 0.0095 0.0065 0.0038 0.0022 ( 39.67%) 0.6299* H 19 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0006 -0.0009 0.0000 -0.0171 0.0108 29. (1.97853) BD ( 1) C 15 - C 16 ( 50.11%) 0.7079* C 15 s( 37.08%)p 1.69( 62.82%)d 0.00( 0.10%) 0.0001 0.6085 -0.0231 -0.0003 -0.0004 0.0000 0.0000 0.0000 0.0000 0.6704 -0.0044 0.0114 0.0032 -0.4199 0.0469 -0.0019 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0109 -0.0108 -0.0272 0.0018 0.0016 -0.0062 ( 49.89%) 0.7063* C 16 s( 36.64%)p 1.72( 63.14%)d 0.01( 0.22%) 0.0002 0.6053 0.0027 0.0019 -0.0000 -0.0000 -0.0000 -0.0000 -0.6951 0.0420 0.0071 -0.0004 0.3808 0.0358 -0.0092 0.0030 -0.0000 -0.0000 -0.0000 -0.0000 -0.0159 -0.0116 -0.0391 0.0030 0.0146 -0.0080 30. (1.77419) BD ( 2) C 15 - C 16 ( 50.31%) 0.7093* C 15 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0262 -0.0171 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0172 0.0053 -0.0019 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 49.69%) 0.7049* C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0148 0.0197 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 -0.0078 0.0142 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.97955) BD ( 1) C 15 - H 18 ( 60.34%) 0.7768* C 15 s( 28.23%)p 2.54( 71.72%)d 0.00( 0.04%) 0.0004 -0.5307 -0.0256 -0.0014 0.0006 0.0000 0.0000 0.0000 0.0000 0.7392 0.0126 -0.0024 -0.0026 0.4130 0.0080 0.0011 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0123 -0.0095 0.0127 0.0040 0.0013 0.0034 ( 39.66%) 0.6297* H 18 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0009 0.0000 -0.0173 -0.0117 32. (1.97869) BD ( 1) C 16 - H 17 ( 60.23%) 0.7761* C 16 s( 28.31%)p 2.53( 71.64%)d 0.00( 0.05%) 0.0004 -0.5320 0.0017 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0082 -0.0019 0.0007 0.8463 0.0073 -0.0017 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0014 -0.0004 0.0069 -0.0055 -0.0169 -0.0126 ( 39.77%) 0.6307* H 17 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0012 -0.0007 0.0000 0.0002 -0.0202 33. (1.99915) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 34. (1.99917) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0000 0.0001 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 35. (1.99888) CR ( 1) C 3 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 0.0005 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99899) CR ( 1) C 4 s(100.00%) 1.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 37. (1.99899) CR ( 1) C 5 s(100.00%) 1.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 38. (1.99907) 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 0.0000 -0.0000 0.0000 0.0000 -0.0004 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99886) CR ( 1) C 8 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 -0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99900) CR ( 1) C 9 s(100.00%) 1.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 41. (1.99898) CR ( 1) C 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 42. (1.99898) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0004 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 43. (1.99907) CR ( 1) C 13 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 -0.0000 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 44. (1.99915) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0000 -0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 45. (1.99917) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0000 -0.0000 0.0000 -0.0002 -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 46. (1.99888) CR ( 1) C 16 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 -0.0005 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. (1.00188) LP ( 1) C 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9998 -0.0009 0.0175 -0.0036 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0031 -0.0010 -0.0003 0.0017 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 48. (1.00188) LP*( 1) C 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9998 0.0010 0.0185 -0.0036 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0031 0.0012 0.0004 -0.0017 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 49. (0.00618) RY*( 1) C 1 s( 0.11%)p99.99( 88.51%)d99.99( 11.37%) -0.0000 0.0215 -0.0162 0.0191 0.0062 0.0000 0.0000 0.0000 0.0000 -0.0280 0.7893 0.0753 0.0274 0.0146 -0.5044 -0.0177 -0.0067 0.0000 0.0000 0.0000 0.0000 0.1082 -0.2599 -0.0101 -0.0678 0.0863 -0.1495 50. (0.00210) RY*( 2) C 1 s( 1.43%)p68.46( 97.86%)d 0.49( 0.71%) -0.0000 0.0031 0.1088 0.0492 -0.0042 -0.0000 -0.0000 -0.0000 -0.0000 -0.0266 -0.4916 -0.0792 0.1418 -0.0400 -0.8097 -0.1315 0.1880 -0.0000 -0.0000 -0.0000 -0.0000 -0.0198 0.0149 0.0080 0.0071 -0.0679 0.0417 51. (0.00125) RY*( 3) C 1 s( 0.00%)p 1.00( 83.83%)d 0.19( 16.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0214 0.8929 -0.1393 0.1455 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1369 -0.1268 -0.3499 -0.0664 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. (0.00067) RY*( 4) C 1 s( 23.46%)p 1.07( 25.08%)d 2.19( 51.46%) -0.0000 0.0017 0.4167 -0.2468 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0027 -0.1218 0.1679 0.1526 -0.0028 0.0811 0.4002 0.1331 0.0000 0.0000 0.0000 0.0000 0.5037 -0.4610 0.0414 0.0786 0.0128 0.2010 53. (0.00051) RY*( 5) C 1 s( 19.75%)p 1.39( 27.51%)d 2.67( 52.74%) -0.0000 0.0045 0.4218 -0.1395 -0.0105 0.0000 0.0000 0.0000 0.0000 -0.0018 -0.0920 -0.2915 -0.0719 0.0056 0.0609 -0.3257 -0.2581 0.0000 0.0000 0.0000 0.0000 0.2017 0.0125 0.3080 -0.3371 0.2968 -0.4359 54. (0.00029) RY*( 6) C 1 s( 0.00%)p 1.00( 5.15%)d18.44( 94.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0074 0.2266 0.0063 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4438 0.3028 0.5223 0.6221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (0.00016) RY*( 7) C 1 s( 56.03%)p 0.44( 24.52%)d 0.35( 19.45%) -0.0000 -0.0017 0.6122 0.4266 -0.0596 0.0000 0.0000 0.0000 0.0000 -0.0131 0.1994 -0.1966 0.3151 0.0106 0.0160 0.2140 -0.1454 0.0000 0.0000 0.0000 0.0000 -0.1796 0.3303 -0.1270 0.0716 -0.0479 0.1720 56. (0.00011) RY*( 8) C 1 s( 30.45%)p 0.14( 4.40%)d 2.14( 65.15%) 0.0000 -0.0205 -0.2765 0.4771 -0.0049 -0.0000 -0.0000 -0.0000 -0.0000 0.0231 -0.1134 -0.1407 -0.0316 -0.0182 -0.0165 0.0809 -0.0515 -0.0000 -0.0000 -0.0000 -0.0000 0.4858 0.0573 -0.2647 0.1372 0.5685 -0.0093 57. (0.00004) RY*( 9) C 1 s( 0.00%)p 1.00( 14.84%)d 5.74( 85.16%) 58. (0.00005) RY*(10) C 1 s( 6.14%)p 7.19( 44.17%)d 8.09( 49.69%) 59. (0.00001) RY*(11) C 1 s( 14.40%)p 2.91( 41.87%)d 3.04( 43.73%) 60. (0.00001) RY*(12) C 1 s( 8.77%)p 6.60( 57.87%)d 3.80( 33.36%) 61. (0.00002) RY*(13) C 1 s( 14.03%)p 1.72( 24.14%)d 4.41( 61.83%) 62. (0.00001) RY*(14) C 1 s( 17.32%)p 3.45( 59.73%)d 1.33( 22.95%) 63. (0.00001) RY*(15) C 1 s( 5.01%)p 5.24( 26.29%)d13.70( 68.70%) 64. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 0.78%)d99.99( 99.22%) 65. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 97.31%)d 0.03( 2.69%) 66. (0.00001) RY*(18) C 1 s( 12.46%)p 5.11( 63.71%)d 1.91( 23.83%) 67. (0.00000) RY*(19) C 1 s( 0.00%)p 1.00( 93.53%)d 0.07( 6.47%) 68. (0.00001) RY*(20) C 1 s( 0.93%)p 9.96( 9.30%)d96.18( 89.77%) 69. (0.00000) RY*(21) C 1 s( 0.00%)p 1.00( 4.59%)d20.78( 95.41%) 70. (0.00000) RY*(22) C 1 s( 89.82%)p 0.06( 5.19%)d 0.06( 5.00%) 71. (0.00670) RY*( 1) C 2 s( 1.02%)p89.04( 90.40%)d 8.46( 8.58%) 0.0000 -0.0203 0.0814 -0.0538 0.0149 -0.0000 -0.0000 -0.0000 -0.0000 0.0227 -0.8161 -0.0895 -0.0400 0.0198 -0.4769 -0.0071 0.0023 -0.0000 -0.0000 -0.0000 -0.0000 0.0587 -0.2426 0.0072 0.0647 -0.0466 0.1310 72. (0.00190) RY*( 2) C 2 s( 0.43%)p99.99( 99.19%)d 0.88( 0.38%) 0.0000 -0.0058 0.0528 0.0358 0.0140 -0.0000 -0.0000 -0.0000 -0.0000 0.0271 0.4697 0.0888 -0.1147 -0.0409 -0.8270 -0.1606 0.1954 -0.0000 -0.0000 -0.0000 -0.0000 -0.0406 0.0259 0.0109 -0.0171 0.0324 -0.0049 73. (0.00125) RY*( 3) C 2 s( 0.00%)p 1.00( 83.83%)d 0.19( 16.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0251 0.8958 -0.1285 0.1368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1302 -0.1337 0.3529 0.0482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. (0.00061) RY*( 4) C 2 s( 31.38%)p 0.72( 22.53%)d 1.47( 46.09%) -0.0000 0.0046 0.5535 0.0857 -0.0058 -0.0000 -0.0000 -0.0000 -0.0000 -0.0156 -0.0580 -0.2274 -0.0789 -0.0038 0.0228 0.3192 0.2478 -0.0000 -0.0000 -0.0000 -0.0000 -0.2294 -0.0069 0.2398 -0.3121 0.2814 -0.4173 75. (0.00051) RY*( 5) C 2 s( 22.40%)p 0.92( 20.68%)d 2.54( 56.92%) -0.0000 0.0060 0.3947 -0.2610 -0.0072 0.0000 0.0000 0.0000 0.0000 -0.0142 -0.1209 0.2125 0.1903 0.0073 -0.0041 -0.2905 -0.1617 0.0000 0.0000 0.0000 0.0000 -0.4730 0.5335 0.0512 0.1065 -0.0024 0.2165 76. (0.00029) RY*( 6) C 2 s( 0.00%)p 1.00( 5.15%)d18.44( 94.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0064 -0.2265 -0.0093 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4589 -0.2795 0.5538 0.5943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. (0.00015) RY*( 7) C 2 s( 15.13%)p 0.54( 8.11%)d 5.07( 76.76%) -0.0000 0.0249 0.3582 -0.0244 0.1476 0.0000 0.0000 0.0000 0.0000 -0.0303 0.0250 0.1961 -0.1298 -0.0099 0.0708 -0.1382 0.0045 0.0000 0.0000 0.0000 0.0000 0.4874 0.0516 0.3675 -0.2744 -0.5604 0.0544 78. (0.00011) RY*( 8) C 2 s( 35.51%)p 0.44( 15.48%)d 1.38( 49.01%) -0.0000 -0.0085 0.5540 -0.1576 -0.1525 0.0000 0.0000 0.0000 0.0000 -0.0167 0.1943 -0.1144 0.2274 -0.0087 0.0288 0.2170 0.0634 0.0000 0.0000 0.0000 0.0000 0.2800 -0.2214 -0.3935 0.4065 -0.0261 0.2046 79. (0.00005) RY*( 9) C 2 s( 2.28%)p30.51( 69.66%)d12.29( 28.06%) 80. (0.00006) RY*(10) C 2 s( 7.95%)p 9.27( 73.69%)d 2.31( 18.36%) 81. (0.00004) RY*(11) C 2 s( 0.00%)p 1.00( 14.84%)d 5.74( 85.16%) 82. (0.00001) RY*(12) C 2 s( 2.18%)p28.99( 63.23%)d15.86( 34.59%) 83. (0.00001) RY*(13) C 2 s( 16.72%)p 1.24( 20.73%)d 3.74( 62.55%) 84. (0.00001) RY*(14) C 2 s( 4.66%)p 4.82( 22.46%)d15.64( 72.89%) 85. (0.00000) RY*(15) C 2 s( 33.15%)p 1.21( 40.17%)d 0.80( 26.67%) 86. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 0.92%)d99.99( 99.08%) 87. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 97.38%)d 0.03( 2.62%) 88. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 93.09%)d 0.07( 6.91%) 89. (0.00000) RY*(19) C 2 s( 44.79%)p 0.88( 39.46%)d 0.35( 15.75%) 90. (0.00001) RY*(20) C 2 s( 0.85%)p 2.92( 2.47%)d99.99( 96.68%) 91. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 4.83%)d19.72( 95.17%) 92. (0.00000) RY*(22) C 2 s( 81.64%)p 0.15( 11.93%)d 0.08( 6.43%) 93. (0.00640) RY*( 1) C 3 s( 0.21%)p99.99( 91.64%)d39.27( 8.16%) 0.0000 -0.0296 0.0341 0.0063 -0.0000 -0.0000 -0.0000 -0.0000 0.0040 0.1932 0.0452 -0.0201 0.0312 -0.9344 0.0493 -0.0109 -0.0000 -0.0000 -0.0000 -0.0000 -0.0138 0.0128 0.0585 -0.1192 0.1045 -0.2294 94. (0.00234) RY*( 2) C 3 s( 2.93%)p31.16( 91.16%)d 2.02( 5.91%) -0.0000 0.0174 0.1647 -0.0428 0.0000 0.0000 0.0000 0.0000 0.0351 0.9197 -0.1671 -0.1145 -0.0043 0.1419 0.0462 0.0345 0.0000 0.0000 0.0000 0.0000 0.0340 -0.1218 -0.1547 0.0762 -0.0878 0.0754 95. (0.00085) RY*( 3) C 3 s( 0.00%)p 1.00( 83.75%)d 0.19( 16.25%) 0.0000 0.0000 0.0000 0.0000 -0.0141 0.9034 0.1229 0.0780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2398 0.0708 0.3147 -0.0313 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 96. (0.00072) RY*( 4) C 3 s( 17.67%)p 1.89( 33.42%)d 2.77( 48.92%) 0.0000 -0.0257 0.4191 0.0186 0.0000 0.0000 0.0000 0.0000 -0.0177 -0.2319 -0.3080 0.3696 0.0119 -0.1494 0.1515 -0.0571 0.0000 0.0000 0.0000 0.0000 0.3333 -0.4066 -0.3724 0.2217 -0.0940 0.1270 97. (0.00043) RY*( 5) C 3 s( 0.00%)p 1.00( 7.11%)d13.07( 92.89%) 0.0000 0.0000 0.0000 0.0000 -0.0071 -0.1174 -0.2314 -0.0607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7674 0.5209 -0.2534 0.0666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. (0.00035) RY*( 6) C 3 s( 4.42%)p 1.95( 8.60%)d19.68( 86.98%) 0.0000 -0.0130 0.2095 0.0108 0.0000 0.0000 0.0000 0.0000 0.0052 0.0512 0.0056 0.0669 -0.0030 0.2165 0.1199 -0.1326 0.0000 0.0000 0.0000 0.0000 0.1383 -0.0450 0.0701 -0.0185 0.8356 -0.3810 99. (0.00022) RY*( 7) C 3 s( 35.84%)p 0.08( 2.93%)d 1.71( 61.23%) -0.0000 0.0396 0.5953 -0.0500 0.0000 0.0000 0.0000 0.0000 0.0053 -0.0189 -0.0050 -0.0360 -0.0156 0.0279 -0.0650 0.1495 0.0000 0.0000 0.0000 0.0000 0.1653 -0.0084 0.7176 -0.1755 -0.1528 0.1257 100. (0.00018) RY*( 8) C 3 s( 20.46%)p 1.56( 31.85%)d 2.33( 47.69%) 0.0000 -0.0107 0.4237 0.1580 -0.0000 -0.0000 -0.0000 -0.0000 -0.0220 -0.1098 -0.0263 -0.3231 0.0025 -0.0205 0.1288 -0.4288 -0.0000 -0.0000 -0.0000 -0.0000 -0.6674 -0.0215 -0.0852 0.1330 -0.0018 0.0781 101. (0.00007) RY*( 9) C 3 s( 0.00%)p 1.00( 24.20%)d 3.13( 75.80%) 102. (0.00006) RY*(10) C 3 s( 21.42%)p 2.90( 62.07%)d 0.77( 16.51%) 103. (0.00004) RY*(11) C 3 s( 7.25%)p 7.53( 54.61%)d 5.26( 38.14%) 104. (0.00004) RY*(12) C 3 s( 5.75%)p11.06( 63.58%)d 5.33( 30.67%) 105. (0.00002) RY*(13) C 3 s( 0.00%)p 1.00( 10.86%)d 8.21( 89.14%) 106. (0.00003) RY*(14) C 3 s( 3.22%)p12.69( 40.86%)d17.37( 55.92%) 107. (0.00000) RY*(15) C 3 s( 0.00%)p 1.00( 3.69%)d26.13( 96.31%) 108. (0.00001) RY*(16) C 3 s( 6.60%)p 9.14( 60.33%)d 5.01( 33.07%) 109. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 73.88%)d 0.35( 26.12%) 110. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 96.56%)d 0.04( 3.44%) 111. (0.00000) RY*(19) C 3 s( 0.35%)p23.23( 8.09%)d99.99( 91.56%) 112. (0.00000) RY*(20) C 3 s( 72.07%)p 0.32( 22.85%)d 0.07( 5.07%) 113. (0.00001) RY*(21) C 3 s( 2.25%)p12.45( 28.00%)d31.01( 69.75%) 114. (0.00665) RY*( 1) C 4 s( 1.00%)p94.58( 94.44%)d 4.57( 4.56%) 0.0000 -0.0028 0.0994 0.0042 0.0093 0.0000 -0.0000 0.0000 -0.0000 -0.0139 0.9378 0.0275 0.0127 0.0066 -0.2510 0.0268 -0.0105 0.0000 0.0000 -0.0000 -0.0000 -0.0046 0.1814 -0.0149 0.0385 -0.0623 0.0841 115. (0.00423) RY*( 2) C 4 s( 1.45%)p59.66( 86.21%)d 8.54( 12.34%) 0.0000 -0.0206 0.1183 -0.0055 0.0011 0.0000 -0.0000 0.0000 -0.0000 0.0044 -0.2718 0.0369 -0.0283 -0.0034 -0.8861 0.0206 0.0231 -0.0000 -0.0000 0.0000 0.0000 0.0480 -0.0901 0.0421 0.0832 -0.1959 0.2568 116. (0.00092) RY*( 3) C 4 s( 12.72%)p 0.47( 5.92%)d 6.40( 81.36%) 0.0000 0.0036 0.3529 0.0498 0.0112 0.0000 -0.0000 0.0000 -0.0000 -0.0015 0.0860 0.0054 -0.1353 0.0043 -0.0368 -0.1178 0.1349 -0.0000 -0.0000 -0.0000 0.0000 0.6283 -0.3660 0.3272 -0.1966 0.2992 -0.2231 117. (0.00073) RY*( 4) C 4 s( 0.00%)p 1.00( 62.83%)d 0.59( 37.17%) 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0035 0.7761 0.1559 0.0407 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.4480 -0.2954 0.2893 0.0052 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 118. (0.00073) RY*( 5) C 4 s( 70.10%)p 0.13( 9.16%)d 0.30( 20.74%) -0.0000 0.0103 0.8361 -0.0433 -0.0068 0.0000 -0.0000 0.0000 -0.0000 0.0039 -0.0976 0.1251 0.1468 0.0121 0.1521 -0.0705 -0.1288 0.0000 0.0000 -0.0000 -0.0000 -0.3472 0.1725 0.1939 -0.0104 -0.0133 0.1387 119. (0.00049) RY*( 6) C 4 s( 3.73%)p 7.29( 27.14%)d18.55( 69.13%) 0.0000 -0.0055 -0.1127 0.1527 0.0348 -0.0000 0.0000 -0.0000 0.0000 0.0015 -0.0219 0.0915 0.0756 -0.0058 -0.2499 0.2064 0.3896 -0.0000 -0.0000 0.0000 0.0000 -0.4378 0.1871 0.2786 -0.2844 0.3695 -0.4118 120. (0.00041) RY*( 7) C 4 s( 0.00%)p 1.00( 22.36%)d 3.47( 77.64%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0047 0.4609 -0.0917 0.0526 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.7185 0.3836 0.3075 0.1358 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 121. (0.00028) RY*( 8) C 4 s( 0.00%)p 1.00( 10.48%)d 8.54( 89.52%) 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0018 -0.2945 -0.0315 -0.1308 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0721 -0.1841 0.5120 0.7707 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 122. (0.00022) RY*( 9) C 4 s( 7.54%)p 0.61( 4.57%)d11.66( 87.89%) 0.0000 -0.0290 0.1898 -0.1752 -0.0883 0.0000 -0.0000 0.0000 -0.0000 -0.0048 -0.0450 -0.0877 -0.0670 0.0110 -0.0976 0.1242 0.0802 -0.0000 -0.0000 0.0000 0.0000 0.0514 0.1049 -0.5776 0.2825 0.6701 0.0521 123. (0.00011) RY*(10) C 4 s( 12.64%)p 5.54( 69.99%)d 1.38( 17.38%) -0.0000 -0.0001 -0.0620 0.3091 -0.1642 0.0000 -0.0000 0.0000 -0.0000 0.0081 0.0363 0.5928 0.5285 0.0070 0.0912 0.1508 0.1915 -0.0000 -0.0000 -0.0000 0.0000 0.0818 -0.2848 -0.0712 0.1639 0.0623 0.2240 124. (0.00011) RY*(11) C 4 s( 0.00%)p 1.00( 6.88%)d13.54( 93.12%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0052 -0.0184 0.2299 -0.1248 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.4551 0.8421 0.0969 0.0755 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 125. (0.00009) RY*(12) C 4 s( 1.35%)p10.30( 13.88%)d62.89( 84.77%) 126. (0.00006) RY*(13) C 4 s( 5.33%)p14.35( 76.51%)d 3.41( 18.16%) 127. (0.00006) RY*(14) C 4 s( 4.07%)p 2.86( 11.64%)d20.71( 84.29%) 128. (0.00002) RY*(15) C 4 s( 8.36%)p 9.58( 80.03%)d 1.39( 11.62%) 129. (0.00002) RY*(16) C 4 s( 8.51%)p10.43( 88.75%)d 0.32( 2.74%) 130. (0.00000) RY*(17) C 4 s( 82.10%)p 0.17( 14.09%)d 0.05( 3.82%) 131. (0.00000) RY*(18) C 4 s( 0.00%)p 1.00( 92.01%)d 0.09( 7.99%) 132. (0.00000) RY*(19) C 4 s( 0.00%)p 1.00( 97.31%)d 0.03( 2.69%) 133. (0.00000) RY*(20) C 4 s( 0.71%)p 1.84( 1.31%)d99.99( 97.97%) 134. (0.00000) RY*(21) C 4 s( 0.00%)p 1.00( 8.13%)d11.31( 91.87%) 135. (0.00001) RY*(22) C 4 s( 80.57%)p 0.20( 16.39%)d 0.04( 3.04%) 136. (0.00552) RY*( 1) C 5 s( 0.08%)p99.99( 95.07%)d61.52( 4.85%) -0.0000 0.0002 -0.0008 0.0272 -0.0068 -0.0000 0.0000 -0.0000 0.0000 -0.0153 0.9689 0.0278 0.0177 0.0063 -0.0982 -0.0173 0.0260 0.0000 0.0000 0.0000 0.0000 0.0439 -0.2131 -0.0159 -0.0065 0.0182 -0.0234 137. (0.00453) RY*( 2) C 5 s( 1.80%)p47.40( 85.43%)d 7.08( 12.76%) 0.0000 -0.0199 0.1314 0.0185 -0.0030 0.0000 0.0000 -0.0000 0.0000 0.0015 0.0977 0.0347 -0.0118 0.0028 0.9172 -0.0468 -0.0064 0.0000 0.0000 0.0000 0.0000 -0.0040 -0.0250 0.0524 0.0814 -0.2287 0.2556 138. (0.00083) RY*( 3) C 5 s( 17.65%)p 0.37( 6.49%)d 4.30( 75.85%) -0.0000 0.0067 0.4200 -0.0080 0.0081 0.0000 0.0000 -0.0000 0.0000 -0.0045 0.1118 -0.0219 -0.2195 -0.0051 -0.0438 0.0324 0.0267 -0.0000 -0.0000 -0.0000 -0.0000 -0.7303 0.3473 0.2892 -0.1249 0.0569 -0.0469 139. (0.00077) RY*( 4) C 5 s( 0.00%)p 1.00( 51.97%)d 0.92( 48.03%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0108 0.7019 0.1521 0.0612 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.4997 -0.3792 -0.2884 -0.0601 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 140. (0.00067) RY*( 5) C 5 s( 8.45%)p 3.09( 26.10%)d 7.75( 65.45%) -0.0000 0.0047 0.2825 -0.0113 -0.0673 0.0000 -0.0000 0.0000 -0.0000 -0.0013 -0.0295 0.0896 -0.1078 -0.0103 -0.2934 -0.0740 0.3857 0.0000 0.0000 0.0000 0.0000 -0.0585 -0.0272 -0.3691 0.2847 -0.4789 0.4514 141. (0.00057) RY*( 6) C 5 s( 53.84%)p 0.06( 3.49%)d 0.79( 42.67%) -0.0000 0.0128 0.7303 -0.0655 0.0241 -0.0000 -0.0000 0.0000 -0.0000 -0.0013 -0.0787 0.0866 0.1012 -0.0098 -0.0865 0.0492 0.0310 -0.0000 -0.0000 -0.0000 -0.0000 0.4515 -0.2346 0.3817 -0.1177 0.0905 -0.0016 142. (0.00044) RY*( 7) C 5 s( 0.00%)p 1.00( 36.18%)d 1.76( 63.82%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0102 0.5922 -0.0747 0.0736 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6352 0.4220 -0.2380 -0.0010 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 143. (0.00030) RY*( 8) C 5 s( 0.00%)p 1.00( 7.36%)d12.59( 92.64%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0042 0.2353 0.0400 0.1287 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.1059 0.1002 0.5046 0.8066 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 144. (0.00021) RY*( 9) C 5 s( 11.92%)p 0.77( 9.14%)d 6.62( 78.94%) 0.0000 -0.0277 0.3155 -0.0403 -0.1314 0.0000 -0.0000 0.0000 -0.0000 0.0002 0.0022 0.0617 -0.0748 -0.0118 0.0995 -0.1415 -0.2279 -0.0000 -0.0000 -0.0000 -0.0000 -0.0256 0.0261 -0.5699 0.2303 0.6384 0.0524 145. (0.00013) RY*(10) C 5 s( 6.93%)p11.06( 76.62%)d 2.37( 16.45%) -0.0000 0.0023 0.0635 0.2251 0.1207 -0.0000 0.0000 -0.0000 0.0000 -0.0031 -0.0468 -0.1117 -0.6168 0.0012 -0.0447 -0.4982 -0.3476 0.0000 0.0000 0.0000 0.0000 0.0824 -0.2130 -0.0504 -0.1614 -0.2429 -0.1573 146. (0.00011) RY*(11) C 5 s( 0.00%)p 1.00( 7.06%)d13.17( 92.94%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0047 -0.0244 0.2496 -0.0875 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.5108 0.8057 -0.1008 -0.0953 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 147. (0.00009) RY*(12) C 5 s( 5.55%)p 4.94( 27.39%)d12.09( 67.07%) 148. (0.00007) RY*(13) C 5 s( 11.73%)p 1.04( 12.20%)d 6.49( 76.07%) 149. (0.00005) RY*(14) C 5 s( 4.22%)p18.25( 77.02%)d 4.45( 18.76%) 150. (0.00005) RY*(15) C 5 s( 4.60%)p14.85( 68.38%)d 5.87( 27.01%) 151. (0.00003) RY*(16) C 5 s( 7.41%)p11.12( 82.44%)d 1.37( 10.15%) 152. (0.00001) RY*(17) C 5 s( 73.85%)p 0.32( 23.63%)d 0.03( 2.52%) 153. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 91.20%)d 0.10( 8.80%) 154. (0.00000) RY*(19) C 5 s( 0.00%)p 1.00( 98.09%)d 0.02( 1.91%) 155. (0.00000) RY*(20) C 5 s( 0.14%)p14.96( 2.07%)d99.99( 97.79%) 156. (0.00000) RY*(21) C 5 s( 0.00%)p 1.00( 8.16%)d11.26( 91.84%) 157. (0.00000) RY*(22) C 5 s( 91.98%)p 0.05( 4.56%)d 0.04( 3.46%) 158. (0.00622) RY*( 1) C 6 s( 0.32%)p99.99( 91.94%)d24.43( 7.75%) -0.0000 0.0191 0.0527 0.0044 -0.0025 -0.0000 -0.0000 -0.0000 -0.0000 -0.0059 -0.1849 -0.0531 0.0304 0.0289 -0.9366 0.0555 -0.0179 0.0000 0.0000 -0.0000 -0.0000 -0.0183 0.0314 -0.0247 0.1230 -0.0493 0.2408 159. (0.00228) RY*( 2) C 6 s( 0.07%)p99.99( 94.28%)d78.25( 5.65%) 0.0000 0.0147 -0.0003 0.0212 -0.0075 0.0000 0.0000 0.0000 0.0000 0.0350 0.9356 -0.1852 -0.1113 0.0042 -0.1321 -0.0235 -0.0395 -0.0000 0.0000 0.0000 0.0000 -0.0053 0.1132 -0.1441 0.0987 -0.0796 0.0824 160. (0.00101) RY*( 3) C 6 s( 66.34%)p 0.10( 6.66%)d 0.41( 27.00%) -0.0000 0.0028 0.8113 -0.0575 0.0431 0.0000 0.0000 0.0000 0.0000 0.0119 -0.0538 0.1006 -0.1732 0.0139 0.1378 -0.0328 -0.0562 -0.0000 -0.0000 0.0000 0.0000 0.0297 -0.1477 -0.1709 0.0690 -0.3859 0.2539 161. (0.00085) RY*( 4) C 6 s( 0.00%)p 1.00( 83.75%)d 0.19( 16.25%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0148 0.9044 0.1079 0.0872 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.2488 0.0257 -0.3036 0.0884 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 162. (0.00052) RY*( 5) C 6 s( 5.10%)p 6.70( 34.15%)d11.92( 60.75%) -0.0000 0.0054 0.1456 0.1685 0.0372 0.0000 0.0000 0.0000 0.0000 0.0135 0.1664 0.3523 -0.3826 0.0115 -0.2069 0.0151 0.0035 -0.0000 -0.0000 0.0000 0.0000 0.2685 -0.4862 0.2424 -0.2312 0.3116 -0.2996 163. (0.00043) RY*( 6) C 6 s( 0.00%)p 1.00( 7.11%)d13.07( 92.89%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0072 -0.1213 -0.2314 -0.0526 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8499 0.3715 0.2369 -0.1119 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 164. (0.00022) RY*( 7) C 6 s( 17.69%)p 0.70( 12.42%)d 3.95( 69.89%) -0.0000 0.0093 0.3979 -0.0965 -0.0956 0.0000 0.0000 0.0000 0.0000 0.0216 0.1018 -0.0116 0.2417 0.0159 -0.0622 -0.1031 -0.2003 0.0000 0.0000 0.0000 0.0000 -0.5957 0.1831 0.4032 -0.1772 0.3062 -0.1510 165. (0.00015) RY*( 8) C 6 s( 13.48%)p 1.49( 20.13%)d 4.93( 66.39%) -0.0000 -0.0229 -0.0046 0.3661 -0.0121 0.0000 0.0000 0.0000 0.0000 0.0132 -0.0163 0.3726 0.1423 -0.0136 -0.0484 -0.0845 -0.1794 0.0000 0.0000 0.0000 0.0000 -0.3138 -0.0414 -0.6698 0.1573 0.1212 -0.2750 166. (0.00007) RY*( 9) C 6 s( 0.00%)p 1.00( 24.20%)d 3.13( 75.80%) 167. (0.00007) RY*(10) C 6 s( 9.83%)p 6.85( 67.32%)d 2.32( 22.85%) 168. (0.00005) RY*(11) C 6 s( 6.28%)p 7.20( 45.21%)d 7.72( 48.51%) 169. (0.00002) RY*(12) C 6 s( 0.00%)p 1.00( 10.86%)d 8.21( 89.14%) 170. (0.00001) RY*(13) C 6 s( 17.83%)p 2.99( 53.38%)d 1.62( 28.80%) 171. (0.00002) RY*(14) C 6 s( 0.83%)p35.15( 29.15%)d84.44( 70.02%) 172. (0.00000) RY*(15) C 6 s( 0.00%)p 1.00( 70.71%)d 0.41( 29.29%) 173. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 7.62%)d12.13( 92.38%) 174. (0.00000) RY*(17) C 6 s( 25.94%)p 0.61( 15.76%)d 2.25( 58.29%) 175. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 95.80%)d 0.04( 4.20%) 176. (0.00001) RY*(19) C 6 s( 6.76%)p11.97( 80.96%)d 1.81( 12.27%) 177. (0.00000) RY*(20) C 6 s( 0.03%)p98.23( 2.83%)d99.99( 97.14%) 178. (0.00000) RY*(21) C 6 s( 74.51%)p 0.17( 12.98%)d 0.17( 12.51%) 179. (0.00001) RY*(22) C 6 s( 55.11%)p 0.60( 32.97%)d 0.22( 11.93%) 180. (0.00069) RY*( 1) H 7 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0016 0.0000 0.0076 0.0027 181. (0.00021) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 182. (0.00016) RY*( 3) H 7 s( 85.28%)p 0.17( 14.72%) 0.0073 -0.0010 0.9234 0.0000 0.0647 -0.3782 183. (0.00006) RY*( 4) H 7 s( 8.90%)p10.23( 91.10%) 184. (0.00003) RY*( 5) H 7 s( 5.87%)p16.04( 94.13%) 185. (0.00621) RY*( 1) C 8 s( 1.22%)p76.71( 93.36%)d 4.45( 5.42%) -0.0000 0.0340 0.1047 -0.0075 -0.0000 0.0000 0.0000 -0.0000 0.0005 -0.0048 -0.0041 0.0031 0.0233 -0.9640 0.0570 0.0219 -0.0000 -0.0000 -0.0000 -0.0000 -0.0072 0.0024 0.0287 0.0770 -0.0537 0.2109 186. (0.00275) RY*( 2) C 8 s( 0.02%)p99.99( 97.23%)d99.99( 2.76%) 0.0000 0.0004 0.0129 -0.0039 0.0000 0.0000 0.0000 -0.0000 0.0258 0.9848 -0.0209 -0.0359 -0.0001 -0.0031 -0.0046 0.0056 -0.0000 -0.0000 -0.0000 -0.0000 -0.0335 0.1626 -0.0004 -0.0010 0.0017 0.0003 187. (0.00088) RY*( 3) C 8 s( 0.00%)p 1.00( 92.38%)d 0.08( 7.62%) 0.0000 0.0000 0.0000 0.0000 -0.0026 0.9519 0.0224 0.1312 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.1799 -0.0614 -0.2000 -0.0111 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 188. (0.00058) RY*( 4) C 8 s( 0.00%)p 1.00( 3.43%)d28.14( 96.57%) 0.0000 0.0000 0.0000 0.0000 -0.0102 0.1832 0.0065 0.0244 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9341 0.3021 -0.0440 0.0006 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 189. (0.00053) RY*( 5) C 8 s( 79.22%)p 0.14( 10.74%)d 0.13( 10.04%) 0.0000 -0.0042 0.8897 -0.0231 0.0000 0.0000 0.0000 -0.0000 0.0039 -0.0066 0.0858 -0.0701 -0.0136 0.1461 -0.0817 0.2586 0.0000 0.0000 0.0000 0.0000 -0.0516 -0.0527 -0.0580 0.0382 -0.2589 0.1520 190. (0.00030) RY*( 6) C 8 s( 1.38%)p26.68( 36.82%)d44.77( 61.80%) -0.0000 0.0014 0.1157 0.0203 0.0000 0.0000 0.0000 -0.0000 0.0129 -0.0400 0.2379 0.5518 0.0026 -0.0232 0.0608 -0.0335 -0.0000 -0.0000 -0.0000 -0.0000 -0.6798 0.2446 0.1490 -0.0783 0.2173 -0.1429 191. (0.00027) RY*( 7) C 8 s( 10.96%)p 0.90( 9.86%)d 7.23( 79.18%) 0.0000 -0.0086 0.3282 0.0425 -0.0000 0.0000 0.0000 -0.0000 -0.0029 0.0090 -0.1627 -0.2272 0.0043 -0.1057 0.0960 -0.0049 0.0000 0.0000 0.0000 0.0000 0.1581 -0.1238 0.1794 -0.1317 0.7006 -0.4595 192. (0.00022) RY*( 8) C 8 s( 2.13%)p 2.24( 4.78%)d43.64( 93.09%) -0.0000 0.0401 -0.0778 0.1170 0.0000 -0.0000 -0.0000 0.0000 0.0016 0.0073 -0.0554 -0.1145 0.0093 0.0411 0.0075 0.1724 -0.0000 -0.0000 -0.0000 -0.0000 -0.0292 -0.0774 0.8634 -0.3361 -0.2023 0.1572 193. (0.00013) RY*( 9) C 8 s( 0.00%)p 1.00( 18.84%)d 4.31( 81.16%) 0.0000 0.0000 0.0000 0.0000 -0.0006 0.1510 -0.3772 0.1528 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0065 0.0007 0.7945 -0.4246 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 194. (0.00010) RY*(10) C 8 s( 6.37%)p11.99( 76.39%)d 2.71( 17.24%) 0.0000 -0.0122 -0.1269 0.2179 -0.0000 -0.0000 -0.0000 0.0000 -0.0129 -0.0342 -0.2012 0.2922 0.0012 -0.0061 -0.1553 0.7827 0.0000 0.0000 0.0000 0.0000 0.2250 0.2775 -0.0459 0.1382 0.1534 -0.0045 195. (0.00008) RY*(11) C 8 s( 4.71%)p16.91( 79.66%)d 3.32( 15.63%) 196. (0.00004) RY*(12) C 8 s( 2.12%)p18.24( 38.67%)d27.92( 59.21%) 197. (0.00003) RY*(13) C 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 198. (0.00001) RY*(14) C 8 s( 0.19%)p99.99( 97.24%)d13.49( 2.57%) 199. (0.00002) RY*(15) C 8 s( 0.18%)p99.99( 41.02%)d99.99( 58.81%) 200. (0.00000) RY*(16) C 8 s( 0.00%)p 1.00( 82.64%)d 0.21( 17.36%) 201. (0.00001) RY*(17) C 8 s( 91.62%)p 0.07( 6.47%)d 0.02( 1.91%) 202. (0.00001) RY*(18) C 8 s( 0.08%)p67.52( 5.12%)d99.99( 94.80%) 203. (0.00001) RY*(19) C 8 s( 0.13%)p19.64( 2.65%)d99.99( 97.22%) 204. (0.00000) RY*(20) C 8 s( 0.00%)p 1.00( 4.15%)d23.08( 95.85%) 205. (0.00000) RY*(21) C 8 s( 0.00%)p 1.00( 98.59%)d 0.01( 1.41%) 206. (0.00660) RY*( 1) C 9 s( 0.88%)p99.99( 94.63%)d 5.13( 4.49%) -0.0000 -0.0024 0.0932 0.0084 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0145 -0.9635 -0.0211 -0.0191 -0.0009 0.1287 -0.0126 0.0131 0.0000 0.0000 0.0000 -0.0000 -0.0364 0.2000 -0.0177 0.0233 -0.0277 0.0447 207. (0.00411) RY*( 2) C 9 s( 5.32%)p15.22( 80.93%)d 2.59( 13.75%) 0.0000 -0.0222 0.2295 0.0019 -0.0049 -0.0000 -0.0000 -0.0000 0.0000 -0.0039 0.1504 -0.0249 0.0181 0.0001 0.8854 -0.0382 -0.0208 -0.0000 -0.0000 -0.0000 0.0000 0.0435 -0.0479 0.0133 0.0983 -0.2232 0.2713 208. (0.00097) RY*( 3) C 9 s( 27.36%)p 0.18( 4.86%)d 2.48( 67.78%) -0.0000 0.0041 0.5224 0.0243 0.0101 0.0000 0.0000 0.0000 -0.0000 0.0023 -0.0682 -0.0152 0.1295 -0.0088 -0.0315 0.1194 -0.1077 0.0000 0.0000 0.0000 -0.0000 0.5987 -0.2951 0.3060 -0.1593 0.2920 -0.1674 209. (0.00073) RY*( 4) C 9 s( 0.00%)p 1.00( 62.83%)d 0.59( 37.17%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0052 0.7757 0.1587 0.0370 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.4315 0.3190 -0.2886 -0.0207 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 210. (0.00064) RY*( 5) C 9 s( 46.90%)p 0.18( 8.24%)d 0.96( 44.87%) -0.0000 0.0122 0.6817 -0.0635 0.0113 -0.0000 0.0000 -0.0000 0.0000 -0.0022 0.1195 -0.1305 -0.1535 -0.0122 -0.1601 0.0247 0.0327 0.0000 0.0000 0.0000 0.0000 -0.5665 0.2527 0.2436 -0.0512 0.0158 0.0407 211. (0.00049) RY*( 6) C 9 s( 8.84%)p 3.56( 31.45%)d 6.76( 59.72%) -0.0000 0.0121 0.2519 -0.1573 -0.0038 -0.0000 -0.0000 -0.0000 0.0000 0.0016 -0.0050 0.0807 0.0401 -0.0102 -0.3362 0.1840 0.3991 -0.0000 -0.0000 -0.0000 0.0000 0.2829 -0.0784 -0.2151 0.2645 -0.4631 0.4246 212. (0.00041) RY*( 7) C 9 s( 0.00%)p 1.00( 22.36%)d 3.47( 77.64%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0039 -0.4618 0.0906 -0.0468 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6969 0.4216 0.2998 0.1521 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 213. (0.00028) RY*( 8) C 9 s( 0.00%)p 1.00( 10.48%)d 8.54( 89.52%) 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0012 0.2955 0.0303 0.1288 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0621 -0.1877 0.4700 0.7970 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 214. (0.00023) RY*( 9) C 9 s( 8.58%)p 0.22( 1.86%)d10.44( 89.56%) -0.0000 0.0283 -0.1851 0.2133 0.0719 -0.0000 -0.0000 -0.0000 0.0000 -0.0017 -0.0375 -0.0003 0.0014 0.0131 -0.0394 -0.0295 0.1209 -0.0000 -0.0000 -0.0000 0.0000 0.0121 -0.0509 0.6259 -0.3137 -0.6219 -0.1266 215. (0.00012) RY*(10) C 9 s( 5.25%)p14.90( 78.27%)d 3.14( 16.48%) -0.0000 -0.0002 0.1106 -0.1305 0.1525 0.0000 0.0000 0.0000 -0.0000 0.0104 0.0585 0.6668 0.5604 0.0016 0.0128 -0.1186 -0.0789 0.0000 0.0000 0.0000 -0.0000 -0.0058 0.3718 -0.0287 -0.0803 -0.0674 -0.1213 216. (0.00011) RY*(11) C 9 s( 0.00%)p 1.00( 6.88%)d13.54( 93.12%) 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0054 0.0205 -0.2322 0.1201 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.4995 0.8165 0.0927 0.0805 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 217. (0.00009) RY*(12) C 9 s( 13.71%)p 4.67( 64.10%)d 1.62( 22.19%) 218. (0.00009) RY*(13) C 9 s( 0.38%)p47.36( 17.85%)d99.99( 81.78%) 219. (0.00006) RY*(14) C 9 s( 5.73%)p 2.03( 11.62%)d14.43( 82.65%) 220. (0.00003) RY*(15) C 9 s( 10.53%)p 7.97( 83.96%)d 0.52( 5.51%) 221. (0.00001) RY*(16) C 9 s( 10.38%)p 8.26( 85.70%)d 0.38( 3.93%) 222. (0.00000) RY*(17) C 9 s( 0.00%)p 1.00( 91.88%)d 0.09( 8.12%) 223. (0.00001) RY*(18) C 9 s( 64.99%)p 0.46( 30.19%)d 0.07( 4.82%) 224. (0.00000) RY*(19) C 9 s( 0.00%)p 1.00( 97.44%)d 0.03( 2.56%) 225. (0.00000) RY*(20) C 9 s( 0.07%)p 9.99( 0.75%)d99.99( 99.18%) 226. (0.00000) RY*(21) C 9 s( 0.00%)p 1.00( 8.12%)d11.31( 91.88%) 227. (0.00000) RY*(22) C 9 s( 91.26%)p 0.06( 5.64%)d 0.03( 3.10%) 228. (0.00578) RY*( 1) C 10 s( 0.15%)p99.99( 94.69%)d33.54( 5.15%) -0.0000 -0.0043 0.0075 0.0380 0.0041 -0.0000 -0.0000 0.0000 -0.0000 0.0157 -0.9391 -0.0406 -0.0053 -0.0007 -0.2461 0.0442 -0.0237 -0.0000 -0.0000 -0.0000 -0.0000 0.0010 -0.1942 0.0269 0.0180 -0.0757 0.0839 229. (0.00478) RY*( 2) C 10 s( 0.37%)p99.99( 88.60%)d29.41( 11.02%) 0.0000 -0.0182 0.0582 -0.0048 -0.0013 -0.0000 -0.0000 0.0000 -0.0000 -0.0062 0.2633 -0.0286 0.0148 -0.0032 -0.9030 0.0098 0.0146 0.0000 0.0000 0.0000 0.0000 -0.0231 0.0731 0.0723 0.0664 -0.1872 0.2443 230. (0.00083) RY*( 3) C 10 s( 5.36%)p 1.21( 6.47%)d16.44( 88.16%) -0.0000 0.0037 0.2310 0.0028 0.0165 0.0000 -0.0000 0.0000 -0.0000 0.0031 -0.1128 0.0384 0.2084 0.0017 -0.0223 -0.0693 0.0426 0.0000 0.0000 0.0000 0.0000 -0.7297 0.4465 0.2765 -0.1734 0.1445 -0.1497 231. (0.00077) RY*( 4) C 10 s( 0.00%)p 1.00( 51.97%)d 0.92( 48.03%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0087 0.7017 0.1506 0.0681 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5268 0.3404 0.2921 0.0382 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 232. (0.00063) RY*( 5) C 10 s( 68.77%)p 0.15( 10.43%)d 0.30( 20.80%) 0.0000 0.0143 0.8290 0.0075 -0.0153 0.0000 -0.0000 0.0000 -0.0000 -0.0006 0.0416 -0.1133 -0.0458 0.0105 0.1672 -0.0137 -0.2437 0.0000 0.0000 0.0000 0.0000 0.1737 -0.1267 0.2793 -0.0293 -0.1522 0.2444 233. (0.00057) RY*( 6) C 10 s( 3.11%)p 6.31( 19.62%)d24.87( 77.27%) -0.0000 -0.0027 0.1487 -0.0445 0.0836 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0047 0.0323 -0.1361 -0.0029 -0.2246 -0.0551 0.3509 -0.0000 -0.0000 -0.0000 -0.0000 0.3330 -0.1583 0.3398 -0.2942 0.4806 -0.4514 234. (0.00044) RY*( 7) C 10 s( 0.00%)p 1.00( 36.18%)d 1.76( 63.82%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0118 -0.5915 0.0763 -0.0772 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6652 0.3728 -0.2374 0.0170 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 235. (0.00030) RY*( 8) C 10 s( 0.00%)p 1.00( 7.36%)d12.59( 92.64%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0049 -0.2344 -0.0383 -0.1309 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0980 0.1079 0.5640 0.7662 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 236. (0.00018) RY*( 9) C 10 s( 15.84%)p 0.96( 15.29%)d 4.35( 68.87%) 0.0000 -0.0235 0.3698 -0.0453 -0.1381 -0.0000 -0.0000 0.0000 -0.0000 0.0024 -0.0039 -0.0246 0.1034 0.0108 -0.0684 0.2783 0.2436 -0.0000 -0.0000 -0.0000 -0.0000 -0.1123 -0.0580 -0.5693 0.3012 0.4979 0.0999 237. (0.00011) RY*(10) C 10 s( 0.00%)p 1.00( 7.06%)d13.17( 92.94%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0045 0.0235 -0.2506 0.0850 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.4486 0.8420 -0.1077 -0.0875 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 238. (0.00010) RY*(11) C 10 s( 13.70%)p 5.12( 70.13%)d 1.18( 16.17%) 239. (0.00009) RY*(12) C 10 s( 12.59%)p 1.50( 18.94%)d 5.44( 68.47%) 240. (0.00007) RY*(13) C 10 s( 11.95%)p 2.70( 32.26%)d 4.67( 55.80%) 241. (0.00005) RY*(14) C 10 s( 11.01%)p 5.23( 57.55%)d 2.86( 31.44%) 242. (0.00005) RY*(15) C 10 s( 2.26%)p26.23( 59.32%)d16.98( 38.41%) 243. (0.00002) RY*(16) C 10 s( 14.36%)p 5.06( 72.73%)d 0.90( 12.91%) 244. (0.00001) RY*(17) C 10 s( 46.11%)p 1.09( 50.27%)d 0.08( 3.62%) 245. (0.00000) RY*(18) C 10 s( 0.00%)p 1.00( 91.15%)d 0.10( 8.85%) 246. (0.00000) RY*(19) C 10 s( 0.00%)p 1.00( 8.17%)d11.24( 91.83%) 247. (0.00000) RY*(20) C 10 s( 1.26%)p 1.22( 1.53%)d77.42( 97.21%) 248. (0.00000) RY*(21) C 10 s( 0.00%)p 1.00( 98.12%)d 0.02( 1.88%) 249. (0.00000) RY*(22) C 10 s( 93.30%)p 0.02( 2.19%)d 0.05( 4.51%) 250. (0.00573) RY*( 1) C 11 s( 5.85%)p14.97( 87.64%)d 1.11( 6.51%) 0.0000 -0.0240 0.2397 -0.0218 -0.0027 0.0000 0.0000 0.0000 -0.0000 -0.0002 -0.0065 -0.0064 0.0049 0.0267 -0.9327 0.0733 0.0173 -0.0000 -0.0000 -0.0000 -0.0000 0.0028 -0.0032 0.0404 -0.1225 0.0335 -0.2175 251. (0.00276) RY*( 2) C 11 s( 0.01%)p 1.00( 97.23%)d 0.03( 2.76%) 0.0000 0.0003 0.0027 -0.0028 0.0068 0.0000 0.0000 0.0000 -0.0000 0.0251 0.9849 -0.0257 -0.0319 0.0001 -0.0043 -0.0012 0.0054 -0.0000 -0.0000 -0.0000 -0.0000 0.0223 -0.1645 0.0073 -0.0039 -0.0006 -0.0017 252. (0.00088) RY*( 3) C 11 s( 0.00%)p 1.00( 92.38%)d 0.08( 7.62%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0032 0.9514 0.0157 0.1357 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.1837 0.0488 0.2003 -0.0028 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 253. (0.00085) RY*( 4) C 11 s( 57.19%)p 0.19( 10.70%)d 0.56( 32.12%) 0.0000 0.0052 0.7517 -0.0792 0.0237 0.0000 0.0000 0.0000 -0.0000 0.0022 0.0007 0.0636 -0.0259 0.0091 0.3057 0.0259 -0.0895 -0.0000 -0.0000 -0.0000 -0.0000 0.0271 0.0275 0.3303 -0.1999 0.3282 -0.2508 254. (0.00058) RY*( 5) C 11 s( 0.00%)p 1.00( 3.43%)d28.14( 96.57%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 -0.1831 -0.0052 -0.0253 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9528 0.2364 -0.0439 0.0036 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 255. (0.00031) RY*( 6) C 11 s( 10.00%)p 3.13( 31.33%)d 5.87( 58.68%) 0.0000 -0.0091 0.3143 -0.0293 -0.0159 0.0000 0.0000 0.0000 -0.0000 0.0089 -0.0329 0.1025 0.4769 0.0119 0.0023 0.0969 -0.2542 -0.0000 -0.0000 -0.0000 -0.0000 0.5308 -0.2578 -0.3566 0.2182 -0.2000 0.1541 256. (0.00029) RY*( 7) C 11 s( 14.33%)p 2.18( 31.25%)d 3.80( 54.42%) 0.0000 -0.0137 0.3780 -0.0143 -0.0050 0.0000 0.0000 0.0000 -0.0000 -0.0098 0.0267 -0.3139 -0.3710 0.0138 0.0049 0.0791 -0.2628 -0.0000 -0.0000 -0.0000 -0.0000 -0.4053 0.1929 -0.4706 0.2817 -0.1603 0.1271 257. (0.00021) RY*( 8) C 11 s( 1.44%)p17.82( 25.69%)d50.56( 72.87%) 0.0000 0.0237 0.0180 0.0878 0.0763 0.0000 -0.0000 -0.0000 0.0000 -0.0001 0.0053 0.0073 -0.0486 -0.0005 -0.0597 0.1082 -0.4890 -0.0000 -0.0000 -0.0000 -0.0000 -0.0419 0.0471 0.5475 -0.1899 -0.4848 0.3922 258. (0.00013) RY*( 9) C 11 s( 0.00%)p 1.00( 18.84%)d 4.31( 81.16%) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0007 -0.1481 0.3792 -0.1507 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0065 0.0003 0.7631 -0.4788 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 259. (0.00010) RY*(10) C 11 s( 3.45%)p15.90( 54.80%)d12.12( 41.75%) 260. (0.00005) RY*(11) C 11 s( 5.80%)p11.37( 65.97%)d 4.86( 28.23%) 261. (0.00004) RY*(12) C 11 s( 9.51%)p 4.26( 40.51%)d 5.26( 49.98%) 262. (0.00002) RY*(13) C 11 s( 0.39%)p99.34( 38.51%)d99.99( 61.10%) 263. (0.00003) RY*(14) C 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 264. (0.00001) RY*(15) C 11 s( 90.01%)p 0.03( 3.00%)d 0.08( 6.99%) 265. (0.00001) RY*(16) C 11 s( 5.55%)p16.81( 93.26%)d 0.22( 1.20%) 266. (0.00000) RY*(17) C 11 s( 0.00%)p 1.00( 81.29%)d 0.23( 18.71%) 267. (0.00000) RY*(18) C 11 s( 0.00%)p 1.00( 98.70%)d 0.01( 1.30%) 268. (0.00000) RY*(19) C 11 s( 93.65%)p 0.06( 5.78%)d 0.01( 0.57%) 269. (0.00001) RY*(20) C 11 s( 0.86%)p 6.61( 5.67%)d99.99( 93.47%) 270. (0.00000) RY*(21) C 11 s( 0.00%)p 1.00( 5.39%)d17.56( 94.61%) 271. (0.00001) RY*(22) C 11 s( 2.11%)p 4.16( 8.78%)d42.27( 89.11%) 272. (0.00212) RY*( 1) H 12 s( 99.98%)p 0.00( 0.02%) 0.0032 0.9999 -0.0017 0.0000 0.0108 -0.0086 273. (0.00020) RY*( 2) H 12 s( 89.21%)p 0.12( 10.79%) 0.0045 0.0039 0.9445 0.0000 0.0438 0.3255 274. (0.00021) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 275. (0.00006) RY*( 4) H 12 s( 9.90%)p 9.10( 90.10%) 276. (0.00005) RY*( 5) H 12 s( 0.93%)p99.99( 99.07%) 277. (0.00637) RY*( 1) C 13 s( 0.24%)p99.99( 91.77%)d32.89( 7.99%) -0.0000 0.0184 0.0454 0.0023 -0.0046 0.0000 -0.0000 -0.0000 -0.0000 0.0062 0.1907 0.0464 -0.0226 -0.0294 0.9350 -0.0574 0.0177 -0.0000 -0.0000 -0.0000 -0.0000 -0.0140 0.0230 -0.0362 0.1273 -0.0585 0.2412 278. (0.00229) RY*( 2) C 13 s( 0.08%)p99.99( 94.71%)d69.10( 5.22%) -0.0000 0.0151 0.0023 0.0226 -0.0029 0.0000 -0.0000 -0.0000 -0.0000 -0.0354 -0.9372 0.1831 0.1129 -0.0044 0.1390 0.0268 0.0346 -0.0000 -0.0000 -0.0000 -0.0000 -0.0084 0.1143 -0.1351 0.0921 -0.0757 0.0810 279. (0.00101) RY*( 3) C 13 s( 63.66%)p 0.10( 6.65%)d 0.47( 29.69%) -0.0000 0.0018 0.7950 -0.0545 0.0398 -0.0000 -0.0000 -0.0000 -0.0000 -0.0111 0.0605 -0.0903 0.1626 -0.0126 -0.1479 0.0280 0.0728 0.0000 0.0000 0.0000 0.0000 0.0241 -0.1346 -0.2092 0.0813 -0.4059 0.2511 280. (0.00085) RY*( 4) C 13 s( 0.00%)p 1.00( 83.75%)d 0.19( 16.25%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0145 0.9042 0.1117 0.0849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.2483 -0.0296 0.3050 -0.0836 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 281. (0.00053) RY*( 5) C 13 s( 3.57%)p10.73( 38.31%)d16.28( 58.12%) -0.0000 0.0049 0.1215 0.1386 0.0415 -0.0000 -0.0000 -0.0000 -0.0000 -0.0126 -0.1536 -0.3902 0.4122 -0.0097 0.1888 -0.0360 -0.0112 -0.0000 -0.0000 -0.0000 -0.0000 0.3198 -0.5106 0.2016 -0.2004 0.2617 -0.2624 282. (0.00043) RY*( 6) C 13 s( 0.00%)p 1.00( 7.11%)d13.07( 92.89%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0072 0.1203 0.2315 0.0543 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8439 0.3849 0.2386 -0.1082 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 283. (0.00025) RY*( 7) C 13 s( 21.43%)p 0.58( 12.42%)d 3.09( 66.16%) -0.0000 0.0104 0.4537 -0.0553 -0.0723 0.0000 -0.0000 -0.0000 -0.0000 -0.0198 -0.0961 0.0393 -0.2094 -0.0175 0.0940 0.1246 0.2109 0.0000 0.0000 0.0000 0.0000 -0.5067 0.1421 0.4412 -0.2076 0.3413 -0.1745 284. (0.00017) RY*( 8) C 13 s( 16.85%)p 0.75( 12.67%)d 4.18( 70.49%) 0.0000 -0.0231 0.0060 0.4080 0.0377 -0.0000 -0.0000 -0.0000 -0.0000 -0.0128 0.0239 -0.2827 -0.1019 0.0128 0.0471 0.0537 0.1742 0.0000 0.0000 0.0000 0.0000 -0.3548 -0.0402 -0.6571 0.1450 0.1742 -0.3069 285. (0.00007) RY*( 9) C 13 s( 0.00%)p 1.00( 24.20%)d 3.13( 75.80%) 286. (0.00007) RY*(10) C 13 s( 9.20%)p 7.60( 69.89%)d 2.27( 20.91%) 287. (0.00005) RY*(11) C 13 s( 4.75%)p10.08( 47.85%)d 9.99( 47.40%) 288. (0.00002) RY*(12) C 13 s( 0.00%)p 1.00( 10.86%)d 8.21( 89.14%) 289. (0.00001) RY*(13) C 13 s( 83.62%)p 0.18( 15.38%)d 0.01( 1.00%) 290. (0.00001) RY*(14) C 13 s( 2.37%)p21.82( 51.62%)d19.45( 46.02%) 291. (0.00001) RY*(15) C 13 s( 14.70%)p 0.31( 4.58%)d 5.49( 80.73%) 292. (0.00000) RY*(16) C 13 s( 0.00%)p 1.00( 7.17%)d12.94( 92.83%) 293. (0.00001) RY*(17) C 13 s( 12.55%)p 3.76( 47.14%)d 3.21( 40.31%) 294. (0.00000) RY*(18) C 13 s( 0.00%)p 1.00( 71.01%)d 0.41( 28.99%) 295. (0.00000) RY*(19) C 13 s( 0.00%)p 1.00( 95.94%)d 0.04( 4.06%) 296. (0.00001) RY*(20) C 13 s( 1.86%)p 2.60( 4.82%)d50.24( 93.32%) 297. (0.00001) RY*(21) C 13 s( 3.42%)p27.10( 92.82%)d 1.10( 3.75%) 298. (0.00000) RY*(22) C 13 s( 61.84%)p 0.15( 9.50%)d 0.46( 28.66%) 299. (0.00616) RY*( 1) C 14 s( 0.11%)p99.99( 88.48%)d99.99( 11.41%) -0.0000 0.0214 -0.0189 0.0160 0.0054 -0.0000 0.0000 -0.0000 0.0000 0.0278 -0.7911 -0.0711 -0.0258 -0.0148 0.5018 0.0204 0.0074 -0.0000 -0.0000 -0.0000 -0.0000 0.1077 -0.2599 -0.0120 -0.0674 0.0876 -0.1503 300. (0.00211) RY*( 2) C 14 s( 1.53%)p63.81( 97.75%)d 0.47( 0.72%) -0.0000 0.0032 0.1124 0.0515 -0.0036 -0.0000 -0.0000 0.0000 -0.0000 0.0269 0.4888 0.0780 -0.1405 0.0399 0.8111 0.1349 -0.1856 -0.0000 -0.0000 -0.0000 -0.0000 -0.0197 0.0142 0.0092 0.0066 -0.0686 0.0422 301. (0.00125) RY*( 3) C 14 s( 0.00%)p 1.00( 83.83%)d 0.19( 16.17%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0214 0.8930 -0.1384 0.1458 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.1367 0.1270 0.3500 0.0658 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 302. (0.00067) RY*( 4) C 14 s( 22.70%)p 1.15( 26.22%)d 2.25( 51.08%) -0.0000 0.0016 0.4090 -0.2445 -0.0005 -0.0000 -0.0000 0.0000 -0.0000 0.0028 0.1177 -0.1714 -0.1537 0.0030 -0.0773 -0.4113 -0.1421 -0.0000 -0.0000 -0.0000 -0.0000 0.4978 -0.4595 0.0389 0.0824 0.0121 0.2084 303. (0.00049) RY*( 5) C 14 s( 21.15%)p 1.20( 25.32%)d 2.53( 53.53%) -0.0000 0.0041 0.4426 -0.1245 -0.0115 0.0000 -0.0000 0.0000 -0.0000 0.0023 0.0941 0.2826 0.0697 -0.0052 -0.0622 0.2973 0.2594 0.0000 0.0000 0.0000 0.0000 0.2046 0.0164 0.3041 -0.3354 0.3100 -0.4383 304. (0.00029) RY*( 6) C 14 s( 0.00%)p 1.00( 5.15%)d18.44( 94.85%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0074 -0.2266 -0.0067 -0.0034 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.4443 0.3021 0.5234 0.6213 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 305. (0.00016) RY*( 7) C 14 s( 53.92%)p 0.46( 24.66%)d 0.40( 21.42%) -0.0000 -0.0004 0.6119 0.4018 -0.0577 0.0000 -0.0000 0.0000 -0.0000 0.0138 -0.2152 0.1943 -0.3194 -0.0119 -0.0173 -0.2001 0.1408 0.0000 0.0000 0.0000 0.0000 -0.1958 0.3281 -0.1185 0.0746 -0.0925 0.2000 306. (0.00010) RY*( 8) C 14 s( 32.30%)p 0.13( 4.20%)d 1.97( 63.50%) 0.0000 -0.0202 -0.2536 0.5081 -0.0079 0.0000 0.0000 -0.0000 0.0000 -0.0228 0.0998 0.1504 0.0055 0.0171 0.0115 -0.0794 0.0467 0.0000 0.0000 0.0000 0.0000 0.4814 0.0704 -0.2702 0.1426 0.5521 0.0120 307. (0.00004) RY*( 9) C 14 s( 0.00%)p 1.00( 14.84%)d 5.74( 85.16%) 308. (0.00005) RY*(10) C 14 s( 6.34%)p 6.15( 39.01%)d 8.61( 54.65%) 309. (0.00003) RY*(11) C 14 s( 10.90%)p 1.62( 17.69%)d 6.55( 71.41%) 310. (0.00001) RY*(12) C 14 s( 9.04%)p 5.31( 47.95%)d 4.76( 43.02%) 311. (0.00001) RY*(13) C 14 s( 13.64%)p 4.51( 61.46%)d 1.83( 24.91%) 312. (0.00001) RY*(14) C 14 s( 5.98%)p 9.97( 59.66%)d 5.74( 34.36%) 313. (0.00000) RY*(15) C 14 s( 0.00%)p 1.00( 97.35%)d 0.03( 2.65%) 314. (0.00000) RY*(16) C 14 s( 0.00%)p 1.00( 0.79%)d99.99( 99.21%) 315. (0.00000) RY*(17) C 14 s( 0.00%)p 1.00( 93.47%)d 0.07( 6.53%) 316. (0.00001) RY*(18) C 14 s( 7.49%)p 9.15( 68.57%)d 3.20( 23.94%) 317. (0.00000) RY*(19) C 14 s( 0.00%)p 1.00( 4.61%)d20.68( 95.39%) 318. (0.00001) RY*(20) C 14 s( 3.25%)p 4.82( 15.64%)d25.00( 81.12%) 319. (0.00000) RY*(21) C 14 s( 98.93%)p 0.00( 0.07%)d 0.01( 1.00%) 320. (0.00000) RY*(22) C 14 s( 12.85%)p 1.83( 23.48%)d 4.95( 63.67%) 321. (0.00670) RY*( 1) C 15 s( 0.96%)p93.97( 90.37%)d 9.01( 8.67%) -0.0000 -0.0203 0.0791 -0.0521 0.0154 0.0000 0.0000 0.0000 0.0000 -0.0227 0.8144 0.0901 0.0407 -0.0197 0.4793 0.0072 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0601 -0.2433 0.0054 0.0656 -0.0473 0.1316 322. (0.00190) RY*( 2) C 15 s( 0.44%)p99.99( 99.17%)d 0.89( 0.39%) 0.0000 -0.0058 0.0534 0.0365 0.0131 0.0000 0.0000 0.0000 0.0000 -0.0270 -0.4719 -0.0872 0.1152 0.0408 0.8257 0.1615 -0.1946 0.0000 0.0000 0.0000 0.0000 -0.0407 0.0267 0.0104 -0.0170 0.0332 -0.0053 323. (0.00125) RY*( 3) C 15 s( 0.00%)p 1.00( 83.83%)d 0.19( 16.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0252 0.8957 -0.1289 0.1369 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1305 0.1333 -0.3528 -0.0491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 324. (0.00060) RY*( 4) C 15 s( 29.84%)p 0.79( 23.59%)d 1.56( 46.57%) -0.0000 0.0046 0.5383 0.0928 -0.0096 -0.0000 -0.0000 -0.0000 -0.0000 0.0151 0.0573 0.2420 0.0719 0.0039 -0.0205 -0.3229 -0.2528 -0.0000 -0.0000 -0.0000 -0.0000 -0.2214 -0.0181 0.2465 -0.3207 0.2792 -0.4180 325. (0.00051) RY*( 5) C 15 s( 23.45%)p 0.84( 19.70%)d 2.42( 56.85%) -0.0000 0.0061 0.4066 -0.2629 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0147 0.1231 -0.2062 -0.1975 -0.0070 0.0049 0.2790 0.1491 0.0000 0.0000 0.0000 0.0000 -0.4810 0.5292 0.0541 0.1009 -0.0003 0.2096 326. (0.00029) RY*( 6) C 15 s( 0.00%)p 1.00( 5.15%)d18.44( 94.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0064 0.2266 0.0092 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4582 -0.2806 0.5523 0.5956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 327. (0.00015) RY*( 7) C 15 s( 14.18%)p 0.56( 7.90%)d 5.49( 77.92%) 0.0000 0.0250 0.3457 -0.0167 0.1462 0.0000 0.0000 0.0000 0.0000 0.0297 -0.0207 -0.1839 0.1339 0.0098 -0.0675 0.1458 0.0014 0.0000 0.0000 0.0000 0.0000 0.4807 0.0642 0.3793 -0.2854 -0.5621 0.0527 328. (0.00012) RY*( 8) C 15 s( 36.94%)p 0.35( 12.98%)d 1.36( 50.08%) -0.0000 -0.0086 0.5803 -0.1262 -0.1290 0.0000 0.0000 0.0000 0.0000 0.0183 -0.1889 0.0753 -0.2135 0.0083 -0.0357 -0.1968 -0.0497 0.0000 0.0000 0.0000 0.0000 0.2941 -0.2369 -0.4061 0.4005 -0.0236 0.1796 329. (0.00006) RY*( 9) C 15 s( 10.21%)p 7.02( 71.69%)d 1.77( 18.10%) 330. (0.00005) RY*(10) C 15 s( 2.94%)p22.67( 66.59%)d10.37( 30.47%) 331. (0.00004) RY*(11) C 15 s( 0.00%)p 1.00( 14.84%)d 5.74( 85.16%) 332. (0.00001) RY*(12) C 15 s( 8.19%)p 3.21( 26.23%)d 8.01( 65.58%) 333. (0.00001) RY*(13) C 15 s( 1.31%)p50.61( 66.34%)d24.68( 32.35%) 334. (0.00001) RY*(14) C 15 s( 1.72%)p15.80( 27.22%)d41.24( 71.05%) 335. (0.00000) RY*(15) C 15 s( 38.29%)p 0.89( 33.92%)d 0.73( 27.79%) 336. (0.00000) RY*(16) C 15 s( 0.00%)p 1.00( 0.91%)d99.99( 99.09%) 337. (0.00000) RY*(17) C 15 s( 0.00%)p 1.00( 97.37%)d 0.03( 2.63%) 338. (0.00000) RY*(18) C 15 s( 0.00%)p 1.00( 93.12%)d 0.07( 6.88%) 339. (0.00000) RY*(19) C 15 s( 81.55%)p 0.17( 13.86%)d 0.06( 4.59%) 340. (0.00001) RY*(20) C 15 s( 0.84%)p 3.46( 2.89%)d99.99( 96.27%) 341. (0.00000) RY*(21) C 15 s( 0.00%)p 1.00( 4.81%)d19.78( 95.19%) 342. (0.00000) RY*(22) C 15 s( 49.22%)p 0.77( 37.72%)d 0.27( 13.07%) 343. (0.00628) RY*( 1) C 16 s( 0.20%)p99.99( 91.98%)d38.89( 7.82%) 0.0000 -0.0294 0.0330 0.0073 0.0000 0.0000 -0.0000 -0.0000 -0.0036 -0.1888 -0.0549 0.0271 -0.0312 0.9365 -0.0466 0.0114 0.0000 0.0000 -0.0000 0.0000 -0.0197 0.0174 0.0425 -0.1136 0.0998 -0.2298 344. (0.00234) RY*( 2) C 16 s( 2.91%)p31.15( 90.55%)d 2.25( 6.54%) -0.0000 0.0167 0.1654 -0.0378 0.0000 0.0000 -0.0000 -0.0000 -0.0347 -0.9177 0.1695 0.1069 0.0039 -0.1369 -0.0438 -0.0369 0.0000 0.0000 -0.0000 0.0000 0.0334 -0.1249 -0.1698 0.0818 -0.0881 0.0734 345. (0.00085) RY*( 3) C 16 s( 0.00%)p 1.00( 83.75%)d 0.19( 16.25%) -0.0000 0.0000 -0.0000 0.0000 -0.0141 0.9035 0.1226 0.0773 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.2401 -0.0701 -0.3146 0.0322 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 346. (0.00076) RY*( 4) C 16 s( 22.74%)p 1.24( 28.19%)d 2.16( 49.07%) 0.0000 -0.0298 0.4752 0.0271 -0.0000 0.0000 -0.0000 -0.0000 0.0191 0.2504 0.2244 -0.3464 -0.0136 0.1484 -0.1502 0.0609 -0.0000 -0.0000 0.0000 -0.0000 0.2598 -0.3779 -0.4447 0.2443 -0.0966 0.1168 347. (0.00043) RY*( 5) C 16 s( 0.00%)p 1.00( 7.11%)d13.07( 92.89%) -0.0000 0.0000 0.0000 -0.0000 0.0071 0.1179 0.2326 0.0552 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.7689 0.5187 -0.2532 0.0674 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 348. (0.00035) RY*( 6) C 16 s( 2.36%)p 3.99( 9.41%)d37.39( 88.23%) 0.0000 -0.0204 0.1516 0.0142 -0.0000 0.0000 -0.0000 -0.0000 -0.0038 -0.0511 -0.0611 -0.0549 -0.0005 -0.2090 -0.1369 0.1492 -0.0000 -0.0000 0.0000 -0.0000 0.0644 -0.0244 -0.0771 0.0176 0.8403 -0.4065 349. (0.00020) RY*( 7) C 16 s( 28.69%)p 0.29( 8.27%)d 2.20( 63.04%) -0.0000 0.0358 0.5299 -0.0689 -0.0000 0.0000 -0.0000 -0.0000 -0.0125 -0.0196 -0.0766 -0.0496 0.0143 -0.0484 0.0797 -0.2549 -0.0000 -0.0000 0.0000 -0.0000 0.4005 -0.0482 0.6602 -0.1742 -0.0072 0.0372 350. (0.00017) RY*( 8) C 16 s( 34.89%)p 0.52( 18.20%)d 1.34( 46.91%) 0.0000 0.0002 0.5887 0.0493 -0.0000 0.0000 -0.0000 -0.0000 0.0198 0.1040 -0.0539 0.3547 0.0009 -0.0111 -0.0399 0.2008 -0.0000 -0.0000 0.0000 -0.0000 -0.6761 0.0263 0.0606 0.0531 -0.0433 0.0537 351. (0.00009) RY*( 9) C 16 s( 17.33%)p 3.35( 58.10%)d 1.42( 24.57%) 352. (0.00007) RY*(10) C 16 s( 0.00%)p 1.00( 24.20%)d 3.13( 75.80%) 353. (0.00004) RY*(11) C 16 s( 3.41%)p17.42( 59.40%)d10.91( 37.19%) 354. (0.00002) RY*(12) C 16 s( 0.00%)p 1.00( 10.86%)d 8.21( 89.14%) 355. (0.00003) RY*(13) C 16 s( 2.28%)p32.23( 73.44%)d10.65( 24.28%) 356. (0.00002) RY*(14) C 16 s( 1.88%)p20.63( 38.77%)d31.58( 59.35%) 357. (0.00000) RY*(15) C 16 s( 0.00%)p 1.00( 3.80%)d25.35( 96.20%) 358. (0.00001) RY*(16) C 16 s( 5.15%)p14.12( 72.67%)d 4.31( 22.18%) 359. (0.00000) RY*(17) C 16 s( 0.00%)p 1.00( 74.04%)d 0.35( 25.96%) 360. (0.00000) RY*(18) C 16 s( 0.00%)p 1.00( 96.29%)d 0.04( 3.71%) 361. (0.00000) RY*(19) C 16 s( 0.85%)p10.68( 9.06%)d99.99( 90.09%) 362. (0.00000) RY*(20) C 16 s( 77.46%)p 0.26( 20.37%)d 0.03( 2.16%) 363. (0.00001) RY*(21) C 16 s( 0.29%)p74.54( 21.58%)d99.99( 78.14%) 364. (0.00075) RY*( 1) H 17 s( 99.78%)p 0.00( 0.22%) -0.0022 0.9989 -0.0010 0.0000 -0.0022 0.0465 365. (0.00021) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 366. (0.00014) RY*( 3) H 17 s( 89.10%)p 0.12( 10.90%) 0.0059 0.0161 0.9438 0.0000 -0.0457 -0.3270 367. (0.00006) RY*( 4) H 17 s( 6.87%)p13.55( 93.13%) 368. (0.00004) RY*( 5) H 17 s( 4.29%)p22.33( 95.71%) 369. (0.00054) RY*( 1) H 18 s( 97.91%)p 0.02( 2.09%) 0.0025 0.9895 0.0035 0.0000 -0.1421 0.0261 370. (0.00021) RY*( 2) H 18 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 371. (0.00015) RY*( 3) H 18 s( 98.32%)p 0.02( 1.68%) 0.0018 -0.0166 0.9914 0.0000 -0.1053 -0.0756 372. (0.00005) RY*( 4) H 18 s( 0.58%)p99.99( 99.42%) 373. (0.00003) RY*( 5) H 18 s( 3.23%)p29.96( 96.77%) 374. (0.00055) RY*( 1) H 19 s( 98.85%)p 0.01( 1.15%) 0.0025 0.9942 0.0051 0.0000 -0.1065 0.0121 375. (0.00021) RY*( 2) H 19 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 376. (0.00016) RY*( 3) H 19 s( 93.92%)p 0.06( 6.08%) 0.0039 -0.0259 0.9688 0.0000 -0.1754 0.1733 377. (0.00005) RY*( 4) H 19 s( 4.35%)p22.01( 95.65%) 378. (0.00005) RY*( 5) H 19 s( 2.92%)p33.23( 97.08%) 379. (0.00070) RY*( 1) H 20 s( 99.98%)p 0.00( 0.02%) -0.0018 0.9999 0.0008 0.0000 -0.0005 -0.0144 380. (0.00021) RY*( 2) H 20 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 381. (0.00016) RY*( 3) H 20 s( 87.89%)p 0.14( 12.11%) 0.0065 0.0042 0.9375 0.0000 -0.0259 0.3471 382. (0.00007) RY*( 4) H 20 s( 5.68%)p16.60( 94.32%) 383. (0.00003) RY*( 5) H 20 s( 6.50%)p14.39( 93.50%) 384. (0.00211) RY*( 1) H 21 s( 99.90%)p 0.00( 0.10%) 0.0025 0.9995 -0.0003 0.0000 -0.0057 -0.0305 385. (0.00025) RY*( 2) H 21 s( 88.94%)p 0.12( 11.06%) 0.0041 -0.0099 0.9430 0.0000 -0.0046 -0.3326 386. (0.00021) RY*( 3) H 21 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 387. (0.00005) RY*( 4) H 21 s( 0.01%)p 1.00( 99.99%) 388. (0.00006) RY*( 5) H 21 s( 11.18%)p 7.94( 88.82%) 389. (0.00075) RY*( 1) H 22 s( 99.63%)p 0.00( 0.37%) -0.0024 0.9981 -0.0014 0.0000 -0.0112 -0.0597 390. (0.00021) RY*( 2) H 22 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 391. (0.00014) RY*( 3) H 22 s( 90.77%)p 0.10( 9.23%) 0.0055 0.0197 0.9525 0.0000 0.0288 0.3024 392. (0.00007) RY*( 4) H 22 s( 5.43%)p17.41( 94.57%) 393. (0.00004) RY*( 5) H 22 s( 4.21%)p22.77( 95.79%) 394. (0.00054) RY*( 1) H 23 s( 97.99%)p 0.02( 2.01%) 0.0025 0.9899 0.0034 0.0000 0.1398 -0.0244 395. (0.00021) RY*( 2) H 23 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 396. (0.00015) RY*( 3) H 23 s( 98.11%)p 0.02( 1.89%) 0.0020 -0.0166 0.9904 0.0000 0.1078 0.0852 397. (0.00005) RY*( 4) H 23 s( 0.69%)p99.99( 99.31%) 398. (0.00003) RY*( 5) H 23 s( 3.26%)p29.67( 96.74%) 399. (0.00055) RY*( 1) H 24 s( 98.76%)p 0.01( 1.24%) 0.0026 0.9938 0.0053 0.0000 0.1105 -0.0143 400. (0.00021) RY*( 2) H 24 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 401. (0.00016) RY*( 3) H 24 s( 94.11%)p 0.06( 5.89%) 0.0039 -0.0268 0.9697 0.0000 0.1723 -0.1710 402. (0.00004) RY*( 4) H 24 s( 4.32%)p22.13( 95.68%) 403. (0.00004) RY*( 5) H 24 s( 2.85%)p34.04( 97.15%) 404. (0.01776) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 34.62%)p 1.89( 65.28%)d 0.00( 0.11%) -0.0000 -0.5883 0.0092 0.0009 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0279 0.0408 0.0050 0.0016 -0.8061 0.0186 -0.0123 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0061 -0.0022 0.0141 -0.0092 -0.0266 -0.0066 ( 50.00%) -0.7071* C 2 s( 34.62%)p 1.89( 65.27%)d 0.00( 0.11%) -0.0000 -0.5883 0.0060 0.0013 -0.0012 -0.0000 -0.0000 -0.0000 -0.0000 -0.0285 0.0410 0.0054 0.0020 0.8061 -0.0152 0.0122 0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.0051 0.0022 0.0140 -0.0101 -0.0276 -0.0050 405. (0.01330) BD*( 1) C 1 - C 6 ( 50.24%) 0.7088* C 1 s( 36.90%)p 1.71( 62.99%)d 0.00( 0.12%) 0.0001 0.6073 -0.0123 -0.0009 0.0002 0.0000 0.0000 0.0000 0.0000 -0.6719 -0.0027 -0.0125 -0.0039 -0.4197 0.0452 -0.0016 0.0003 0.0000 0.0000 0.0000 0.0000 0.0137 0.0099 -0.0292 0.0015 0.0015 -0.0053 ( 49.76%) -0.7054* C 6 s( 37.09%)p 1.69( 62.80%)d 0.00( 0.10%) 0.0000 0.6087 -0.0212 -0.0006 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.6933 -0.0381 -0.0068 0.0012 0.3811 0.0240 -0.0091 0.0026 0.0000 0.0000 -0.0000 -0.0000 0.0173 0.0086 -0.0225 0.0005 0.0100 -0.0078 406. (0.22241) BD*( 2) C 1 - C 6 ( 49.69%) 0.7049* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9994 -0.0217 0.0173 -0.0018 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0170 0.0062 0.0018 0.0030 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 50.31%) -0.7093* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9995 -0.0160 -0.0184 -0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0094 -0.0062 -0.0150 -0.0032 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 407. (0.01372) BD*( 1) C 1 - H 24 ( 39.67%) 0.6299* C 1 s( 28.35%)p 2.53( 71.60%)d 0.00( 0.05%) 0.0004 -0.5322 -0.0183 -0.0019 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.7382 -0.0138 0.0016 0.0018 0.4133 0.0073 -0.0015 -0.0017 -0.0000 -0.0000 -0.0000 -0.0000 0.0153 0.0085 0.0096 0.0064 0.0037 0.0022 ( 60.33%) -0.7767* H 24 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0006 -0.0009 -0.0000 0.0171 -0.0109 408. (0.01420) BD*( 1) C 2 - C 3 ( 49.89%) 0.7063* C 2 s( 37.07%)p 1.69( 62.82%)d 0.00( 0.10%) -0.0001 -0.6085 0.0229 0.0003 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.6704 -0.0042 0.0113 0.0032 -0.4200 0.0470 -0.0020 -0.0017 -0.0000 -0.0000 -0.0000 -0.0000 0.0110 0.0108 0.0273 -0.0020 -0.0016 0.0062 ( 50.11%) -0.7079* C 3 s( 36.64%)p 1.72( 63.14%)d 0.01( 0.22%) -0.0002 -0.6053 -0.0026 -0.0017 -0.0000 -0.0000 -0.0000 -0.0000 -0.6952 0.0418 0.0076 -0.0005 0.3807 0.0364 -0.0090 0.0027 -0.0000 -0.0000 -0.0000 -0.0000 0.0156 0.0118 0.0385 -0.0026 -0.0149 0.0080 409. (0.22241) BD*( 2) C 2 - C 3 ( 49.69%) 0.7049* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9993 -0.0261 0.0170 -0.0018 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0173 0.0053 -0.0019 -0.0029 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 50.31%) -0.7093* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9995 -0.0148 -0.0197 -0.0018 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0081 -0.0078 0.0142 0.0059 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 410. (0.01388) BD*( 1) C 2 - H 23 ( 39.66%) 0.6297* C 2 s( 28.23%)p 2.54( 71.73%)d 0.00( 0.04%) 0.0004 -0.5307 -0.0254 -0.0016 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.7392 -0.0127 0.0025 0.0027 -0.4130 -0.0079 -0.0011 0.0020 -0.0000 -0.0000 -0.0000 -0.0000 -0.0125 -0.0094 0.0125 0.0041 0.0014 0.0033 ( 60.34%) -0.7768* H 23 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0009 -0.0000 0.0174 0.0117 411. (0.02309) BD*( 1) C 3 - C 4 ( 51.71%) 0.7191* C 3 s( 34.62%)p 1.88( 65.22%)d 0.00( 0.16%) 0.0001 0.5884 -0.0010 0.0021 0.0000 0.0000 0.0000 0.0000 -0.7169 0.0186 0.0115 0.0000 -0.3701 -0.0276 0.0074 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0155 0.0105 -0.0307 -0.0012 0.0138 -0.0081 ( 48.29%) -0.6949* C 4 s( 33.29%)p 2.00( 66.65%)d 0.00( 0.06%) 0.0000 0.5769 -0.0060 -0.0020 0.0003 0.0000 -0.0000 0.0000 -0.0000 0.7128 0.0039 -0.0067 0.0015 0.3976 -0.0190 -0.0034 0.0013 0.0000 0.0000 -0.0000 -0.0000 0.0071 0.0119 -0.0179 -0.0034 0.0060 -0.0065 412. (0.01464) BD*( 1) C 3 - H 22 ( 39.77%) 0.6307* C 3 s( 28.30%)p 2.53( 71.65%)d 0.00( 0.05%) 0.0004 -0.5320 0.0019 0.0029 -0.0000 -0.0000 -0.0000 -0.0000 0.0004 0.0080 0.0014 -0.0006 -0.8464 -0.0072 0.0013 0.0028 -0.0000 -0.0000 -0.0000 -0.0000 0.0014 -0.0003 0.0066 -0.0054 -0.0169 -0.0126 ( 60.23%) -0.7761* H 22 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0012 -0.0007 -0.0000 -0.0001 0.0204 413. (0.03566) BD*( 1) C 4 - C 5 ( 50.01%) 0.7072* C 4 s( 31.96%)p 2.13( 67.97%)d 0.00( 0.07%) -0.0000 0.5653 0.0091 0.0012 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0018 0.0032 0.0007 0.0001 -0.8243 -0.0103 0.0059 -0.0023 0.0000 0.0000 -0.0000 -0.0000 0.0015 0.0002 -0.0121 0.0068 0.0193 0.0120 ( 49.99%) -0.7070* C 5 s( 31.95%)p 2.13( 67.98%)d 0.00( 0.07%) 0.0000 0.5652 0.0095 0.0014 0.0005 -0.0000 0.0000 -0.0000 0.0000 0.0029 -0.0046 0.0013 -0.0012 0.8244 0.0094 -0.0078 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0017 0.0009 -0.0132 0.0060 0.0174 0.0132 414. (0.01951) BD*( 1) C 4 - C 11 ( 48.90%) 0.6993* C 4 s( 34.59%)p 1.89( 65.35%)d 0.00( 0.06%) 0.0000 -0.5881 0.0043 -0.0009 0.0002 -0.0000 0.0000 -0.0000 0.0000 0.7009 0.0129 -0.0051 0.0022 -0.4021 0.0175 0.0007 -0.0011 -0.0000 -0.0000 0.0000 0.0000 0.0083 0.0126 0.0173 0.0046 -0.0024 0.0051 ( 51.10%) -0.7149* C 11 s( 35.95%)p 1.78( 63.96%)d 0.00( 0.09%) -0.0000 -0.5995 -0.0113 -0.0017 0.0002 0.0000 0.0000 0.0000 0.0000 -0.7066 0.0192 0.0084 -0.0017 0.3732 0.0216 -0.0075 0.0041 -0.0000 -0.0000 -0.0000 -0.0000 0.0168 0.0078 0.0215 0.0004 -0.0089 0.0072 415. (0.02280) BD*( 1) C 5 - C 6 ( 48.54%) 0.6967* C 5 s( 33.32%)p 2.00( 66.63%)d 0.00( 0.06%) 0.0000 -0.5772 0.0027 -0.0007 0.0006 0.0000 -0.0000 0.0000 -0.0000 -0.7121 -0.0126 0.0044 -0.0001 0.3985 -0.0157 -0.0021 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0075 0.0123 0.0163 0.0050 -0.0049 0.0056 ( 51.46%) -0.7173* C 6 s( 34.49%)p 1.90( 65.40%)d 0.00( 0.11%) -0.0001 -0.5873 0.0005 0.0010 -0.0017 0.0000 0.0000 0.0000 0.0000 0.7187 -0.0202 -0.0128 0.0002 -0.3693 -0.0207 0.0085 -0.0031 -0.0000 -0.0000 0.0000 0.0000 0.0172 0.0076 0.0233 0.0001 -0.0094 0.0084 416. (0.02008) BD*( 1) C 5 - C 8 ( 48.66%) 0.6976* C 5 s( 34.58%)p 1.89( 65.36%)d 0.00( 0.06%) -0.0000 -0.5880 0.0077 0.0017 -0.0002 0.0000 -0.0000 0.0000 -0.0000 0.7016 0.0045 -0.0067 0.0013 0.4010 -0.0209 -0.0027 0.0011 -0.0000 -0.0000 -0.0000 -0.0000 -0.0069 -0.0129 0.0182 0.0048 -0.0038 0.0055 ( 51.34%) -0.7165* C 8 s( 35.86%)p 1.79( 64.01%)d 0.00( 0.14%) -0.0001 -0.5988 -0.0040 -0.0010 0.0000 0.0000 0.0000 -0.0000 -0.7065 0.0197 0.0083 -0.0019 -0.3736 -0.0277 0.0072 -0.0037 0.0000 0.0000 0.0000 0.0000 -0.0164 -0.0088 0.0288 -0.0023 -0.0110 0.0075 417. (0.37265) BD*( 2) C 5 - C 8 ( 49.58%) 0.7042* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.9997 0.0004 -0.0194 0.0010 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0093 0.0071 0.0020 0.0050 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 ( 50.42%) -0.7100* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 -0.9994 -0.0072 -0.0277 0.0004 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0089 -0.0034 -0.0146 -0.0037 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 418. (0.01457) BD*( 1) C 6 - H 7 ( 39.73%) 0.6303* C 6 s( 28.29%)p 2.53( 71.67%)d 0.00( 0.04%) -0.0004 0.5316 0.0182 0.0015 -0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0009 -0.0053 0.0023 0.0003 -0.8465 -0.0112 -0.0010 0.0031 0.0000 0.0000 -0.0000 -0.0000 0.0017 -0.0007 -0.0005 0.0025 0.0165 0.0111 ( 60.27%) -0.7763* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 0.0008 -0.0000 -0.0005 0.0214 419. (0.01998) BD*( 1) C 8 - C 9 ( 51.33%) 0.7164* C 8 s( 35.87%)p 1.78( 64.00%)d 0.00( 0.13%) 0.0001 0.5989 0.0055 0.0008 -0.0000 -0.0000 -0.0000 0.0000 -0.7066 0.0193 0.0080 -0.0018 0.3735 0.0272 -0.0074 0.0038 -0.0000 -0.0000 -0.0000 -0.0000 -0.0162 -0.0089 -0.0286 0.0022 0.0106 -0.0073 ( 48.67%) -0.6977* C 9 s( 34.61%)p 1.89( 65.33%)d 0.00( 0.06%) 0.0000 0.5882 -0.0077 -0.0002 0.0003 -0.0000 0.0000 -0.0000 0.0000 0.7012 0.0090 -0.0064 0.0023 -0.4013 0.0212 0.0017 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0070 -0.0131 -0.0174 -0.0051 0.0035 -0.0054 420. (0.01534) BD*( 1) C 8 - H 21 ( 39.82%) 0.6310* C 8 s( 27.95%)p 2.58( 71.98%)d 0.00( 0.07%) -0.0004 0.5286 -0.0065 -0.0013 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0002 -0.0004 0.0001 -0.8483 -0.0012 0.0092 0.0043 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0098 0.0077 0.0222 0.0074 ( 60.18%) -0.7758* H 21 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0020 0.0015 -0.0000 0.0001 0.0169 421. (0.03564) BD*( 1) C 9 - C 10 ( 50.00%) 0.7071* C 9 s( 31.92%)p 2.13( 68.01%)d 0.00( 0.08%) -0.0000 -0.5648 -0.0134 -0.0013 0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0024 -0.0009 0.0005 -0.0005 -0.8246 -0.0105 0.0058 -0.0021 -0.0000 -0.0000 -0.0000 -0.0000 -0.0020 0.0004 0.0146 -0.0064 -0.0190 -0.0130 ( 50.00%) -0.7071* C 10 s( 32.00%)p 2.12( 67.94%)d 0.00( 0.06%) 0.0000 -0.5657 -0.0057 -0.0013 -0.0007 -0.0000 0.0000 -0.0000 0.0000 0.0022 -0.0002 0.0012 -0.0005 0.8241 0.0087 -0.0078 0.0017 0.0000 0.0000 -0.0000 -0.0000 0.0016 -0.0005 0.0099 -0.0061 -0.0180 -0.0119 422. (0.02303) BD*( 1) C 9 - C 16 ( 48.30%) 0.6950* C 9 s( 33.31%)p 2.00( 66.63%)d 0.00( 0.06%) -0.0000 -0.5771 0.0064 0.0008 0.0001 0.0000 -0.0000 0.0000 -0.0000 0.7125 0.0079 -0.0065 0.0014 0.3978 -0.0193 -0.0032 0.0015 -0.0000 -0.0000 -0.0000 -0.0000 -0.0066 -0.0124 0.0164 0.0046 -0.0064 0.0061 ( 51.70%) -0.7190* C 16 s( 34.61%)p 1.88( 65.23%)d 0.00( 0.16%) -0.0001 -0.5883 0.0015 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.7170 0.0181 0.0111 -0.0002 -0.3701 -0.0270 0.0072 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0155 -0.0105 0.0311 0.0009 -0.0136 0.0080 423. (0.01948) BD*( 1) C 10 - C 11 ( 48.89%) 0.6992* C 10 s( 34.55%)p 1.89( 65.39%)d 0.00( 0.06%) 0.0000 -0.5878 0.0041 0.0006 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.7014 -0.0097 0.0059 -0.0016 -0.4019 0.0181 0.0013 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0084 -0.0125 0.0179 0.0040 -0.0024 0.0051 ( 51.11%) -0.7149* C 11 s( 35.96%)p 1.78( 63.95%)d 0.00( 0.09%) -0.0000 -0.5996 -0.0116 -0.0012 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7065 -0.0190 -0.0079 0.0015 0.3733 0.0215 -0.0074 0.0039 -0.0000 -0.0000 -0.0000 -0.0000 -0.0170 -0.0076 0.0210 0.0006 -0.0091 0.0073 424. (0.37265) BD*( 2) C 10 - C 11 ( 49.58%) 0.7042* C 10 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.9997 0.0032 -0.0184 0.0008 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0098 -0.0064 -0.0024 -0.0048 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 ( 50.42%) -0.7100* C 11 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.9994 -0.0080 -0.0276 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0092 0.0027 0.0148 0.0027 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 425. (0.02276) BD*( 1) C 10 - C 13 ( 48.54%) 0.6967* C 10 s( 33.30%)p 2.00( 66.64%)d 0.00( 0.06%) -0.0000 -0.5771 0.0031 0.0006 0.0006 -0.0000 0.0000 -0.0000 0.0000 0.7123 0.0099 -0.0047 0.0002 -0.3983 0.0163 0.0023 -0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0083 0.0118 0.0167 0.0037 -0.0043 0.0059 ( 51.46%) -0.7173* C 13 s( 34.49%)p 1.90( 65.41%)d 0.00( 0.11%) -0.0001 -0.5872 0.0005 0.0014 -0.0015 -0.0000 -0.0000 -0.0000 -0.0000 -0.7186 0.0205 0.0132 -0.0001 0.3695 0.0207 -0.0083 0.0029 -0.0000 -0.0000 0.0000 0.0000 0.0170 0.0079 0.0233 0.0005 -0.0096 0.0082 426. (0.01536) BD*( 1) C 11 - H 12 ( 39.80%) 0.6308* C 11 s( 27.95%)p 2.58( 71.99%)d 0.00( 0.06%) 0.0004 -0.5283 0.0186 0.0025 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0004 0.0001 -0.8484 -0.0033 0.0090 0.0043 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0001 0.0062 -0.0064 -0.0216 -0.0066 ( 60.20%) -0.7759* H 12 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0033 -0.0011 -0.0000 0.0001 0.0169 427. (0.01332) BD*( 1) C 13 - C 14 ( 49.76%) 0.7054* C 13 s( 37.08%)p 1.69( 62.82%)d 0.00( 0.10%) -0.0000 -0.6086 0.0209 0.0005 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.6933 -0.0382 -0.0071 0.0011 0.3811 0.0241 -0.0089 0.0023 -0.0000 -0.0000 0.0000 0.0000 -0.0172 -0.0089 0.0224 -0.0001 -0.0102 0.0077 ( 50.24%) -0.7088* C 14 s( 36.90%)p 1.71( 62.98%)d 0.00( 0.12%) -0.0001 -0.6073 0.0124 0.0009 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.6719 -0.0027 -0.0124 -0.0040 -0.4197 0.0452 -0.0014 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0138 -0.0099 0.0292 -0.0016 -0.0015 0.0053 428. (0.22241) BD*( 2) C 13 - C 14 ( 50.31%) 0.7093* C 13 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0156 0.0187 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0093 -0.0063 -0.0150 -0.0034 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 49.69%) -0.7049* C 14 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9994 0.0218 -0.0173 0.0018 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0170 0.0061 0.0018 0.0030 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 429. (0.01455) BD*( 1) C 13 - H 20 ( 39.74%) 0.6304* C 13 s( 28.31%)p 2.53( 71.65%)d 0.00( 0.04%) 0.0004 -0.5318 -0.0177 -0.0016 0.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.0011 -0.0060 0.0022 0.0002 -0.8464 -0.0118 -0.0010 0.0028 -0.0000 -0.0000 0.0000 0.0000 -0.0017 0.0009 0.0013 -0.0029 -0.0158 -0.0118 ( 60.26%) -0.7763* H 20 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0015 -0.0008 -0.0000 -0.0002 0.0210 430. (0.01776) BD*( 1) C 14 - C 15 ( 50.00%) 0.7071* C 14 s( 34.62%)p 1.89( 65.28%)d 0.00( 0.11%) -0.0000 -0.5883 0.0092 0.0008 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 0.0279 -0.0408 -0.0050 -0.0017 0.8061 -0.0187 0.0123 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0061 -0.0022 0.0141 -0.0092 -0.0266 -0.0065 ( 50.00%) -0.7071* C 15 s( 34.62%)p 1.89( 65.27%)d 0.00( 0.11%) -0.0000 -0.5883 0.0059 0.0011 -0.0012 -0.0000 -0.0000 -0.0000 -0.0000 0.0285 -0.0410 -0.0054 -0.0020 -0.8061 0.0151 -0.0121 -0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.0050 0.0022 0.0141 -0.0100 -0.0276 -0.0051 431. (0.01372) BD*( 1) C 14 - H 19 ( 39.67%) 0.6299* C 14 s( 28.35%)p 2.53( 71.61%)d 0.00( 0.05%) -0.0004 0.5321 0.0183 0.0018 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.7383 -0.0138 0.0016 0.0018 0.4132 0.0074 -0.0014 -0.0016 -0.0000 -0.0000 -0.0000 -0.0000 -0.0153 -0.0085 -0.0095 -0.0065 -0.0038 -0.0022 ( 60.33%) -0.7767* H 19 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0006 0.0009 -0.0000 0.0171 -0.0108 432. (0.01421) BD*( 1) C 15 - C 16 ( 49.89%) 0.7063* C 15 s( 37.08%)p 1.69( 62.82%)d 0.00( 0.10%) -0.0001 -0.6085 0.0231 0.0003 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.6704 0.0044 -0.0114 -0.0032 0.4199 -0.0469 0.0019 0.0017 -0.0000 -0.0000 -0.0000 -0.0000 0.0109 0.0108 0.0272 -0.0018 -0.0016 0.0062 ( 50.11%) -0.7079* C 16 s( 36.64%)p 1.72( 63.14%)d 0.01( 0.22%) -0.0002 -0.6053 -0.0027 -0.0019 0.0000 0.0000 0.0000 0.0000 0.6951 -0.0420 -0.0071 0.0004 -0.3808 -0.0358 0.0092 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0159 0.0116 0.0391 -0.0030 -0.0146 0.0080 433. (0.22241) BD*( 2) C 15 - C 16 ( 49.69%) 0.7049* C 15 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9993 -0.0262 0.0171 -0.0018 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0172 -0.0053 0.0019 0.0029 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 50.31%) -0.7093* C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.9995 -0.0148 -0.0197 -0.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0081 0.0078 -0.0142 -0.0058 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 434. (0.01389) BD*( 1) C 15 - H 18 ( 39.66%) 0.6297* C 15 s( 28.23%)p 2.54( 71.72%)d 0.00( 0.04%) -0.0004 0.5307 0.0256 0.0014 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.7392 -0.0126 0.0024 0.0026 -0.4130 -0.0080 -0.0011 0.0020 -0.0000 -0.0000 -0.0000 -0.0000 0.0123 0.0095 -0.0127 -0.0040 -0.0013 -0.0034 ( 60.34%) -0.7768* H 18 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0009 -0.0000 0.0173 0.0117 435. (0.01463) BD*( 1) C 16 - H 17 ( 39.77%) 0.6307* C 16 s( 28.31%)p 2.53( 71.64%)d 0.00( 0.05%) -0.0004 0.5320 -0.0017 -0.0031 -0.0000 -0.0000 -0.0000 -0.0000 0.0004 0.0082 0.0019 -0.0007 -0.8463 -0.0073 0.0017 0.0026 -0.0000 -0.0000 -0.0000 -0.0000 -0.0014 0.0004 -0.0069 0.0055 0.0169 0.0126 ( 60.23%) -0.7761* H 17 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0012 0.0007 -0.0000 -0.0002 0.0202 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 0.0 0.0 1.4 270.0 1.4 178.6 270.0 1.4 2. BD ( 1) C 1 - C 6 120.5 270.0 118.5 270.0 1.9 58.5 90.0 1.1 3. BD ( 2) C 1 - C 6 120.5 270.0 90.0 0.0 90.0 90.0 0.0 90.0 5. BD ( 1) C 2 - C 3 59.5 270.0 61.0 270.0 1.5 122.4 90.0 2.0 6. BD ( 2) C 2 - C 3 59.5 270.0 90.0 0.0 90.0 90.0 0.0 90.0 8. BD ( 1) C 3 - C 4 118.6 270.0 119.8 270.0 1.2 -- -- -- 13. BD ( 1) C 5 - C 8 119.1 270.0 -- -- -- 59.7 90.0 1.2 14. BD ( 2) C 5 - C 8 119.1 270.0 90.0 0.0 90.0 90.0 0.0 90.0 16. BD ( 1) C 8 - C 9 60.9 270.0 59.8 270.0 1.1 -- -- -- 19. BD ( 1) C 9 - C 16 118.6 270.0 -- -- -- 60.3 90.0 1.1 21. BD ( 2) C 10 - C 11 60.9 90.0 90.0 0.0 90.0 90.0 0.0 90.0 24. BD ( 1) C 13 - C 14 120.5 270.0 121.6 270.0 1.1 61.5 90.0 1.9 25. BD ( 2) C 13 - C 14 120.5 270.0 90.0 0.0 90.0 90.0 0.0 90.0 27. BD ( 1) C 14 - C 15 180.0 0.0 178.6 90.0 1.4 1.4 90.0 1.4 29. BD ( 1) C 15 - C 16 120.5 90.0 119.0 90.0 1.5 57.6 270.0 2.0 30. BD ( 2) C 15 - C 16 120.5 90.0 90.0 0.0 90.0 90.0 0.0 90.0 47. LP ( 1) C 4 -- -- 90.0 0.0 -- -- -- -- 48. LP*( 1) C 9 -- -- 90.0 0.0 -- -- -- -- 406. BD*( 2) C 1 - C 6 120.5 270.0 90.0 0.0 90.0 90.0 0.0 90.0 409. BD*( 2) C 2 - C 3 59.5 270.0 90.0 0.0 90.0 90.0 0.0 90.0 417. BD*( 2) C 5 - C 8 119.1 270.0 90.0 0.0 90.0 90.0 0.0 90.0 424. BD*( 2) C 10 - C 11 60.9 90.0 90.0 0.0 90.0 90.0 0.0 90.0 428. BD*( 2) C 13 - C 14 120.5 270.0 90.0 0.0 90.0 90.0 0.0 90.0 433. BD*( 2) C 15 - C 16 120.5 90.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 55. RY*( 7) C 1 1.80 3.75 0.074 1. BD ( 1) C 1 - C 2 / 56. RY*( 8) C 1 0.73 2.73 0.040 1. BD ( 1) C 1 - C 2 / 66. RY*( 18) C 1 0.71 3.42 0.044 1. BD ( 1) C 1 - C 2 / 68. RY*( 20) C 1 0.77 4.27 0.051 1. BD ( 1) C 1 - C 2 / 93. RY*( 1) C 3 0.71 1.93 0.033 1. BD ( 1) C 1 - C 2 / 94. RY*( 2) C 3 2.44 1.85 0.060 1. BD ( 1) C 1 - C 2 /103. RY*( 11) C 3 0.51 4.25 0.042 1. BD ( 1) C 1 - C 2 /158. RY*( 1) C 6 1.06 1.95 0.041 1. BD ( 1) C 1 - C 2 /159. RY*( 2) C 6 2.99 1.86 0.067 1. BD ( 1) C 1 - C 2 /180. RY*( 1) H 7 0.62 2.06 0.032 1. BD ( 1) C 1 - C 2 /182. RY*( 3) H 7 0.83 2.78 0.043 1. BD ( 1) C 1 - C 2 /399. RY*( 1) H 24 3.74 1.91 0.076 1. BD ( 1) C 1 - C 2 /400. RY*( 2) H 24 4.29 2.40 0.091 1. BD ( 1) C 1 - C 2 /401. RY*( 3) H 24 5.74 3.31 0.124 1. BD ( 1) C 1 - C 2 /402. RY*( 4) H 24 33.10 2.33 0.250 1. BD ( 1) C 1 - C 2 /403. RY*( 5) H 24 38.00 2.29 0.265 1. BD ( 1) C 1 - C 2 /405. BD*( 1) C 1 - C 6 2.65 1.29 0.052 1. BD ( 1) C 1 - C 2 /407. BD*( 1) C 1 - H 24 0.51 1.12 0.021 1. BD ( 1) C 1 - C 2 /408. BD*( 1) C 2 - C 3 2.98 1.28 0.055 1. BD ( 1) C 1 - C 2 /410. BD*( 1) C 2 - H 23 0.78 1.11 0.026 1. BD ( 1) C 1 - C 2 /412. BD*( 1) C 3 - H 22 2.92 1.11 0.051 1. BD ( 1) C 1 - C 2 /418. BD*( 1) C 6 - H 7 2.86 1.11 0.050 1. BD ( 1) C 1 - C 2 /420. BD*( 1) C 8 - H 21 0.65 1.13 0.024 1. BD ( 1) C 1 - C 2 /425. BD*( 1) C 10 - C 13 0.67 1.27 0.026 1. BD ( 1) C 1 - C 2 /426. BD*( 1) C 11 - H 12 0.59 1.15 0.023 1. BD ( 1) C 1 - C 2 /428. BD*( 2) C 13 - C 14 0.70 0.75 0.022 1. BD ( 1) C 1 - C 2 /429. BD*( 1) C 13 - H 20 2.28 1.22 0.047 1. BD ( 1) C 1 - C 2 /431. BD*( 1) C 14 - H 19 6.69 1.38 0.086 1. BD ( 1) C 1 - C 2 /432. BD*( 1) C 15 - C 16 12.57 2.01 0.142 1. BD ( 1) C 1 - C 2 /434. BD*( 1) C 15 - H 18 7.31 1.87 0.104 1. BD ( 1) C 1 - C 2 /435. BD*( 1) C 16 - H 17 12.27 2.00 0.140 2. BD ( 1) C 1 - C 6 / 55. RY*( 7) C 1 1.90 3.79 0.076 2. BD ( 1) C 1 - C 6 / 56. RY*( 8) C 1 0.79 2.77 0.042 2. BD ( 1) C 1 - C 6 / 63. RY*( 15) C 1 0.65 3.35 0.042 2. BD ( 1) C 1 - C 6 / 68. RY*( 20) C 1 0.78 4.31 0.052 2. BD ( 1) C 1 - C 6 / 71. RY*( 1) C 2 1.25 1.93 0.044 2. BD ( 1) C 1 - C 6 / 72. RY*( 2) C 2 1.46 2.01 0.049 2. BD ( 1) C 1 - C 6 /137. RY*( 2) C 5 2.04 2.04 0.058 2. BD ( 1) C 1 - C 6 /138. RY*( 3) C 5 0.79 3.20 0.045 2. BD ( 1) C 1 - C 6 /147. RY*( 12) C 5 0.66 3.68 0.044 2. BD ( 1) C 1 - C 6 /159. RY*( 2) C 6 0.57 1.90 0.029 2. BD ( 1) C 1 - C 6 /182. RY*( 3) H 7 1.06 2.82 0.049 2. BD ( 1) C 1 - C 6 /394. RY*( 1) H 23 1.08 1.82 0.040 2. BD ( 1) C 1 - C 6 /399. RY*( 1) H 24 4.68 1.95 0.086 2. BD ( 1) C 1 - C 6 /400. RY*( 2) H 24 1.55 2.44 0.055 2. BD ( 1) C 1 - C 6 /401. RY*( 3) H 24 4.81 3.35 0.114 2. BD ( 1) C 1 - C 6 /402. RY*( 4) H 24 74.77 2.37 0.378 2. BD ( 1) C 1 - C 6 /403. RY*( 5) H 24 2.73 2.33 0.072 2. BD ( 1) C 1 - C 6 /404. BD*( 1) C 1 - C 2 2.50 1.25 0.050 2. BD ( 1) C 1 - C 6 /407. BD*( 1) C 1 - H 24 0.97 1.16 0.030 2. BD ( 1) C 1 - C 6 /410. BD*( 1) C 2 - H 23 2.04 1.15 0.043 2. BD ( 1) C 1 - C 6 /415. BD*( 1) C 5 - C 6 3.00 1.25 0.055 2. BD ( 1) C 1 - C 6 /416. BD*( 1) C 5 - C 8 2.83 1.28 0.054 2. BD ( 1) C 1 - C 6 /418. BD*( 1) C 6 - H 7 1.26 1.15 0.034 2. BD ( 1) C 1 - C 6 /425. BD*( 1) C 10 - C 13 2.13 1.31 0.047 2. BD ( 1) C 1 - C 6 /426. BD*( 1) C 11 - H 12 1.88 1.19 0.042 2. BD ( 1) C 1 - C 6 /428. BD*( 2) C 13 - C 14 1.48 0.79 0.032 2. BD ( 1) C 1 - C 6 /431. BD*( 1) C 14 - H 19 6.51 1.42 0.086 2. BD ( 1) C 1 - C 6 /432. BD*( 1) C 15 - C 16 12.45 2.05 0.143 2. BD ( 1) C 1 - C 6 /434. BD*( 1) C 15 - H 18 16.53 1.91 0.159 2. BD ( 1) C 1 - C 6 /435. BD*( 1) C 16 - H 17 0.98 2.04 0.040 3. BD ( 2) C 1 - C 6 / 73. RY*( 3) C 2 1.78 0.83 0.036 3. BD ( 2) C 1 - C 6 /139. RY*( 4) C 5 0.71 1.59 0.032 3. BD ( 2) C 1 - C 6 /400. RY*( 2) H 24 2.48 1.98 0.066 3. BD ( 2) C 1 - C 6 /401. RY*( 3) H 24 1.02 2.88 0.051 3. BD ( 2) C 1 - C 6 /402. RY*( 4) H 24 1.76 1.91 0.055 3. BD ( 2) C 1 - C 6 /409. BD*( 2) C 2 - C 3 16.45 0.29 0.062 3. BD ( 2) C 1 - C 6 /417. BD*( 2) C 5 - C 8 18.26 0.29 0.068 3. BD ( 2) C 1 - C 6 /431. BD*( 1) C 14 - H 19 1.64 0.96 0.037 3. BD ( 2) C 1 - C 6 /432. BD*( 1) C 15 - C 16 2.69 1.59 0.062 3. BD ( 2) C 1 - C 6 /433. BD*( 2) C 15 - C 16 3.83 0.96 0.054 3. BD ( 2) C 1 - C 6 /434. BD*( 1) C 15 - H 18 2.66 1.44 0.058 3. BD ( 2) C 1 - C 6 /435. BD*( 1) C 16 - H 17 0.98 1.58 0.037 4. BD ( 1) C 1 - H 24 / 52. RY*( 4) C 1 0.75 2.20 0.036 4. BD ( 1) C 1 - H 24 / 55. RY*( 7) C 1 2.29 3.63 0.082 4. BD ( 1) C 1 - H 24 / 71. RY*( 1) C 2 0.65 1.77 0.030 4. BD ( 1) C 1 - H 24 / 72. RY*( 2) C 2 0.61 1.84 0.030 4. BD ( 1) C 1 - H 24 /158. RY*( 1) C 6 0.68 1.83 0.032 4. BD ( 1) C 1 - H 24 /159. RY*( 2) C 6 0.56 1.74 0.028 4. BD ( 1) C 1 - H 24 /168. RY*( 11) C 6 0.53 2.54 0.033 4. BD ( 1) C 1 - H 24 /399. RY*( 1) H 24 3.18 1.78 0.068 4. BD ( 1) C 1 - H 24 /401. RY*( 3) H 24 4.37 3.19 0.106 4. BD ( 1) C 1 - H 24 /402. RY*( 4) H 24 75.54 2.21 0.367 4. BD ( 1) C 1 - H 24 /403. RY*( 5) H 24 23.94 2.17 0.205 4. BD ( 1) C 1 - H 24 /405. BD*( 1) C 1 - C 6 0.88 1.17 0.029 4. BD ( 1) C 1 - H 24 /407. BD*( 1) C 1 - H 24 0.61 1.00 0.022 4. BD ( 1) C 1 - H 24 /408. BD*( 1) C 2 - C 3 3.79 1.16 0.059 4. BD ( 1) C 1 - H 24 /415. BD*( 1) C 5 - C 6 4.79 1.09 0.064 4. BD ( 1) C 1 - H 24 /418. BD*( 1) C 6 - H 7 0.60 0.99 0.022 4. BD ( 1) C 1 - H 24 /425. BD*( 1) C 10 - C 13 0.71 1.15 0.025 4. BD ( 1) C 1 - H 24 /426. BD*( 1) C 11 - H 12 0.65 1.03 0.023 4. BD ( 1) C 1 - H 24 /428. BD*( 2) C 13 - C 14 0.71 0.63 0.020 4. BD ( 1) C 1 - H 24 /429. BD*( 1) C 13 - H 20 0.65 1.09 0.024 4. BD ( 1) C 1 - H 24 /431. BD*( 1) C 14 - H 19 4.20 1.26 0.065 4. BD ( 1) C 1 - H 24 /432. BD*( 1) C 15 - C 16 7.65 1.89 0.107 4. BD ( 1) C 1 - H 24 /434. BD*( 1) C 15 - H 18 6.72 1.74 0.097 4. BD ( 1) C 1 - H 24 /435. BD*( 1) C 16 - H 17 3.56 1.88 0.073 5. BD ( 1) C 2 - C 3 / 50. RY*( 2) C 1 1.31 2.09 0.047 5. BD ( 1) C 2 - C 3 / 52. RY*( 4) C 1 0.80 2.35 0.039 5. BD ( 1) C 2 - C 3 / 53. RY*( 5) C 1 1.11 2.58 0.048 5. BD ( 1) C 2 - C 3 / 56. RY*( 8) C 1 0.73 2.75 0.040 5. BD ( 1) C 2 - C 3 / 61. RY*( 13) C 1 1.08 2.66 0.048 5. BD ( 1) C 2 - C 3 / 68. RY*( 20) C 1 0.70 4.30 0.049 5. BD ( 1) C 2 - C 3 /114. RY*( 1) C 4 1.89 2.04 0.056 5. BD ( 1) C 2 - C 3 /115. RY*( 2) C 4 0.97 2.03 0.040 5. BD ( 1) C 2 - C 3 /399. RY*( 1) H 24 1.80 1.93 0.053 5. BD ( 1) C 2 - C 3 /401. RY*( 3) H 24 1.72 3.33 0.068 5. BD ( 1) C 2 - C 3 /402. RY*( 4) H 24 4.15 2.36 0.089 5. BD ( 1) C 2 - C 3 /403. RY*( 5) H 24 1.63 2.32 0.055 5. BD ( 1) C 2 - C 3 /404. BD*( 1) C 1 - C 2 2.51 1.24 0.050 5. BD ( 1) C 2 - C 3 /407. BD*( 1) C 1 - H 24 4.01 1.15 0.061 5. BD ( 1) C 2 - C 3 /410. BD*( 1) C 2 - H 23 1.21 1.14 0.033 5. BD ( 1) C 2 - C 3 /411. BD*( 1) C 3 - C 4 3.46 1.22 0.058 5. BD ( 1) C 2 - C 3 /412. BD*( 1) C 3 - H 22 1.36 1.14 0.035 5. BD ( 1) C 2 - C 3 /414. BD*( 1) C 4 - C 11 3.14 1.28 0.057 5. BD ( 1) C 2 - C 3 /431. BD*( 1) C 14 - H 19 2.55 1.41 0.054 5. BD ( 1) C 2 - C 3 /432. BD*( 1) C 15 - C 16 4.83 2.04 0.089 5. BD ( 1) C 2 - C 3 /434. BD*( 1) C 15 - H 18 4.24 1.89 0.080 5. BD ( 1) C 2 - C 3 /435. BD*( 1) C 16 - H 17 2.29 2.02 0.061 6. BD ( 2) C 2 - C 3 / 47. LP ( 1) C 4 35.30 0.16 0.085 6. BD ( 2) C 2 - C 3 / 51. RY*( 3) C 1 1.63 0.83 0.035 6. BD ( 2) C 2 - C 3 /117. RY*( 4) C 4 0.86 1.37 0.033 6. BD ( 2) C 2 - C 3 /406. BD*( 2) C 1 - C 6 16.28 0.30 0.062 7. BD ( 1) C 2 - H 23 / 49. RY*( 1) C 1 1.13 1.80 0.041 7. BD ( 1) C 2 - H 23 / 93. RY*( 1) C 3 1.25 1.77 0.042 7. BD ( 1) C 2 - H 23 / 96. RY*( 4) C 3 0.53 2.50 0.033 7. BD ( 1) C 2 - H 23 /405. BD*( 1) C 1 - C 6 3.28 1.13 0.054 7. BD ( 1) C 2 - H 23 /408. BD*( 1) C 2 - C 3 0.96 1.12 0.029 7. BD ( 1) C 2 - H 23 /411. BD*( 1) C 3 - C 4 4.12 1.03 0.058 7. BD ( 1) C 2 - H 23 /412. BD*( 1) C 3 - H 22 0.57 0.95 0.021 8. BD ( 1) C 3 - C 4 / 71. RY*( 1) C 2 1.75 1.89 0.052 8. BD ( 1) C 3 - C 4 / 72. RY*( 2) C 2 1.06 1.96 0.041 8. BD ( 1) C 3 - C 4 /136. RY*( 1) C 5 1.01 2.04 0.041 8. BD ( 1) C 3 - C 4 /250. RY*( 1) C 11 1.14 1.90 0.042 8. BD ( 1) C 3 - C 4 /408. BD*( 1) C 2 - C 3 3.53 1.28 0.060 8. BD ( 1) C 3 - C 4 /410. BD*( 1) C 2 - H 23 2.63 1.11 0.048 8. BD ( 1) C 3 - C 4 /412. BD*( 1) C 3 - H 22 0.81 1.11 0.027 8. BD ( 1) C 3 - C 4 /413. BD*( 1) C 4 - C 5 2.92 1.20 0.053 8. BD ( 1) C 3 - C 4 /414. BD*( 1) C 4 - C 11 3.42 1.25 0.058 8. BD ( 1) C 3 - C 4 /416. BD*( 1) C 5 - C 8 2.42 1.23 0.049 8. BD ( 1) C 3 - C 4 /423. BD*( 1) C 10 - C 11 2.05 1.25 0.045 9. BD ( 1) C 3 - H 22 / 71. RY*( 1) C 2 1.16 1.73 0.040 9. BD ( 1) C 3 - H 22 /114. RY*( 1) C 4 1.13 1.85 0.041 9. BD ( 1) C 3 - H 22 /404. BD*( 1) C 1 - C 2 4.27 1.05 0.060 9. BD ( 1) C 3 - H 22 /408. BD*( 1) C 2 - C 3 1.17 1.12 0.032 9. BD ( 1) C 3 - H 22 /410. BD*( 1) C 2 - H 23 0.56 0.95 0.021 9. BD ( 1) C 3 - H 22 /411. BD*( 1) C 3 - C 4 0.61 1.03 0.022 9. BD ( 1) C 3 - H 22 /413. BD*( 1) C 4 - C 5 4.43 1.04 0.061 9. BD ( 1) C 3 - H 22 /433. BD*( 2) C 15 - C 16 1.13 1.21 0.035 10. BD ( 1) C 4 - C 5 / 93. RY*( 1) C 3 1.36 1.91 0.046 10. BD ( 1) C 4 - C 5 /158. RY*( 1) C 6 1.23 1.93 0.044 10. BD ( 1) C 4 - C 5 /185. RY*( 1) C 8 0.62 2.10 0.033 10. BD ( 1) C 4 - C 5 /186. RY*( 2) C 8 0.79 1.71 0.033 10. BD ( 1) C 4 - C 5 /190. RY*( 6) C 8 0.63 3.77 0.044 10. BD ( 1) C 4 - C 5 /250. RY*( 1) C 11 0.83 1.89 0.036 10. BD ( 1) C 4 - C 5 /251. RY*( 2) C 11 0.75 1.71 0.032 10. BD ( 1) C 4 - C 5 /256. RY*( 7) C 11 0.55 3.06 0.037 10. BD ( 1) C 4 - C 5 /411. BD*( 1) C 3 - C 4 2.71 1.17 0.051 10. BD ( 1) C 4 - C 5 /412. BD*( 1) C 3 - H 22 2.07 1.09 0.043 10. BD ( 1) C 4 - C 5 /414. BD*( 1) C 4 - C 11 3.12 1.23 0.056 10. BD ( 1) C 4 - C 5 /415. BD*( 1) C 5 - C 6 2.58 1.19 0.050 10. BD ( 1) C 4 - C 5 /416. BD*( 1) C 5 - C 8 3.25 1.22 0.056 10. BD ( 1) C 4 - C 5 /418. BD*( 1) C 6 - H 7 2.06 1.09 0.042 10. BD ( 1) C 4 - C 5 /420. BD*( 1) C 8 - H 21 2.57 1.11 0.048 10. BD ( 1) C 4 - C 5 /426. BD*( 1) C 11 - H 12 2.15 1.13 0.044 11. BD ( 1) C 4 - C 11 / 93. RY*( 1) C 3 1.34 1.95 0.046 11. BD ( 1) C 4 - C 11 /136. RY*( 1) C 5 1.12 2.07 0.043 11. BD ( 1) C 4 - C 11 /229. RY*( 2) C 10 2.69 2.04 0.066 11. BD ( 1) C 4 - C 11 /408. BD*( 1) C 2 - C 3 1.56 1.30 0.040 11. BD ( 1) C 4 - C 11 /411. BD*( 1) C 3 - C 4 3.51 1.21 0.058 11. BD ( 1) C 4 - C 11 /413. BD*( 1) C 4 - C 5 3.32 1.22 0.057 11. BD ( 1) C 4 - C 11 /415. BD*( 1) C 5 - C 6 2.51 1.22 0.050 11. BD ( 1) C 4 - C 11 /423. BD*( 1) C 10 - C 11 3.45 1.27 0.059 11. BD ( 1) C 4 - C 11 /425. BD*( 1) C 10 - C 13 3.22 1.29 0.058 11. BD ( 1) C 4 - C 11 /426. BD*( 1) C 11 - H 12 1.03 1.17 0.031 12. BD ( 1) C 5 - C 6 / 49. RY*( 1) C 1 1.40 1.96 0.047 12. BD ( 1) C 5 - C 6 / 50. RY*( 2) C 1 1.42 2.06 0.049 12. BD ( 1) C 5 - C 6 /114. RY*( 1) C 4 1.09 2.01 0.042 12. BD ( 1) C 5 - C 6 /185. RY*( 1) C 8 1.66 2.12 0.053 12. BD ( 1) C 5 - C 6 /402. RY*( 4) H 24 0.69 2.33 0.036 12. BD ( 1) C 5 - C 6 /405. BD*( 1) C 1 - C 6 3.00 1.28 0.056 12. BD ( 1) C 5 - C 6 /407. BD*( 1) C 1 - H 24 2.72 1.12 0.049 12. BD ( 1) C 5 - C 6 /413. BD*( 1) C 4 - C 5 2.81 1.20 0.052 12. BD ( 1) C 5 - C 6 /414. BD*( 1) C 4 - C 11 2.51 1.25 0.050 12. BD ( 1) C 5 - C 6 /416. BD*( 1) C 5 - C 8 3.56 1.23 0.059 12. BD ( 1) C 5 - C 6 /418. BD*( 1) C 6 - H 7 0.71 1.10 0.025 12. BD ( 1) C 5 - C 6 /419. BD*( 1) C 8 - C 9 2.01 1.24 0.045 13. BD ( 1) C 5 - C 8 / 49. RY*( 1) C 1 4.92 1.89 0.086 13. BD ( 1) C 5 - C 8 / 52. RY*( 4) C 1 5.67 2.24 0.101 13. BD ( 1) C 5 - C 8 / 53. RY*( 5) C 1 7.10 2.48 0.119 13. BD ( 1) C 5 - C 8 / 55. RY*( 7) C 1 3.42 3.67 0.101 13. BD ( 1) C 5 - C 8 / 56. RY*( 8) C 1 5.49 2.65 0.108 13. BD ( 1) C 5 - C 8 / 58. RY*( 10) C 1 3.22 3.52 0.096 13. BD ( 1) C 5 - C 8 / 59. RY*( 11) C 1 0.54 2.66 0.034 13. BD ( 1) C 5 - C 8 / 60. RY*( 12) C 1 5.54 4.18 0.137 13. BD ( 1) C 5 - C 8 / 61. RY*( 13) C 1 8.01 2.56 0.129 13. BD ( 1) C 5 - C 8 / 63. RY*( 15) C 1 4.36 3.23 0.107 13. BD ( 1) C 5 - C 8 / 66. RY*( 18) C 1 5.90 3.34 0.126 13. BD ( 1) C 5 - C 8 / 68. RY*( 20) C 1 7.35 4.19 0.158 13. BD ( 1) C 5 - C 8 / 71. RY*( 1) C 2 0.93 1.81 0.037 13. BD ( 1) C 5 - C 8 / 79. RY*( 9) C 2 0.52 3.14 0.036 13. BD ( 1) C 5 - C 8 / 89. RY*( 19) C 2 0.52 1.87 0.028 13. BD ( 1) C 5 - C 8 /103. RY*( 11) C 3 0.61 4.17 0.045 13. BD ( 1) C 5 - C 8 /114. RY*( 1) C 4 0.72 1.93 0.034 13. BD ( 1) C 5 - C 8 /146. RY*( 11) C 5 1.13 2.90 0.052 13. BD ( 1) C 5 - C 8 /147. RY*( 12) C 5 1.15 3.56 0.057 13. BD ( 1) C 5 - C 8 /150. RY*( 15) C 5 0.56 3.04 0.037 13. BD ( 1) C 5 - C 8 /165. RY*( 8) C 6 1.62 3.12 0.064 13. BD ( 1) C 5 - C 8 /168. RY*( 11) C 6 0.75 2.59 0.040 13. BD ( 1) C 5 - C 8 /170. RY*( 13) C 6 0.92 3.31 0.049 13. BD ( 1) C 5 - C 8 /174. RY*( 17) C 6 0.56 3.52 0.040 13. BD ( 1) C 5 - C 8 /182. RY*( 3) H 7 2.06 2.70 0.067 13. BD ( 1) C 5 - C 8 /184. RY*( 5) H 7 0.63 3.25 0.041 13. BD ( 1) C 5 - C 8 /207. RY*( 2) C 9 2.03 1.96 0.057 13. BD ( 1) C 5 - C 8 /384. RY*( 1) H 21 0.70 1.38 0.028 13. BD ( 1) C 5 - C 8 /396. RY*( 3) H 23 0.58 2.69 0.036 13. BD ( 1) C 5 - C 8 /398. RY*( 5) H 23 0.50 3.32 0.037 13. BD ( 1) C 5 - C 8 /399. RY*( 1) H 24 7.42 1.83 0.105 13. BD ( 1) C 5 - C 8 /401. RY*( 3) H 24 18.61 3.23 0.220 13. BD ( 1) C 5 - C 8 /402. RY*( 4) H 24 28.19 2.26 0.227 13. BD ( 1) C 5 - C 8 /403. RY*( 5) H 24 6.67 2.22 0.109 13. BD ( 1) C 5 - C 8 /405. BD*( 1) C 1 - C 6 1.18 1.21 0.034 13. BD ( 1) C 5 - C 8 /407. BD*( 1) C 1 - H 24 2.97 1.04 0.050 13. BD ( 1) C 5 - C 8 /411. BD*( 1) C 3 - C 4 2.77 1.12 0.050 13. BD ( 1) C 5 - C 8 /413. BD*( 1) C 4 - C 5 3.95 1.12 0.060 13. BD ( 1) C 5 - C 8 /415. BD*( 1) C 5 - C 6 2.22 1.13 0.045 13. BD ( 1) C 5 - C 8 /419. BD*( 1) C 8 - C 9 1.92 1.16 0.042 13. BD ( 1) C 5 - C 8 /420. BD*( 1) C 8 - H 21 6.26 1.05 0.072 13. BD ( 1) C 5 - C 8 /422. BD*( 1) C 9 - C 16 5.20 1.13 0.068 13. BD ( 1) C 5 - C 8 /425. BD*( 1) C 10 - C 13 3.75 1.19 0.060 13. BD ( 1) C 5 - C 8 /426. BD*( 1) C 11 - H 12 3.50 1.07 0.055 13. BD ( 1) C 5 - C 8 /428. BD*( 2) C 13 - C 14 4.17 0.67 0.050 13. BD ( 1) C 5 - C 8 /429. BD*( 1) C 13 - H 20 2.61 1.14 0.049 13. BD ( 1) C 5 - C 8 /431. BD*( 1) C 14 - H 19 23.02 1.30 0.155 13. BD ( 1) C 5 - C 8 /432. BD*( 1) C 15 - C 16 43.04 1.93 0.258 13. BD ( 1) C 5 - C 8 /434. BD*( 1) C 15 - H 18 40.17 1.79 0.240 13. BD ( 1) C 5 - C 8 /435. BD*( 1) C 16 - H 17 18.72 1.92 0.170 14. BD ( 2) C 5 - C 8 / 47. LP ( 1) C 4 42.47 0.14 0.084 14. BD ( 2) C 5 - C 8 / 48. LP*( 1) C 9 51.41 0.14 0.093 14. BD ( 2) C 5 - C 8 /161. RY*( 4) C 6 1.18 0.80 0.030 14. BD ( 2) C 5 - C 8 /212. RY*( 7) C 9 0.51 2.04 0.032 14. BD ( 2) C 5 - C 8 /406. BD*( 2) C 1 - C 6 18.41 0.29 0.068 15. BD ( 1) C 6 - H 7 / 49. RY*( 1) C 1 1.09 1.80 0.040 15. BD ( 1) C 6 - H 7 /136. RY*( 1) C 5 0.92 1.89 0.037 15. BD ( 1) C 6 - H 7 /140. RY*( 5) C 5 0.82 3.79 0.050 15. BD ( 1) C 6 - H 7 /399. RY*( 1) H 24 0.86 1.74 0.035 15. BD ( 1) C 6 - H 7 /402. RY*( 4) H 24 0.73 2.17 0.036 15. BD ( 1) C 6 - H 7 /404. BD*( 1) C 1 - C 2 4.24 1.05 0.060 15. BD ( 1) C 6 - H 7 /405. BD*( 1) C 1 - C 6 1.03 1.12 0.030 15. BD ( 1) C 6 - H 7 /407. BD*( 1) C 1 - H 24 0.71 0.96 0.023 15. BD ( 1) C 6 - H 7 /413. BD*( 1) C 4 - C 5 4.31 1.04 0.060 16. BD ( 1) C 8 - C 9 /137. RY*( 2) C 5 1.86 2.01 0.055 16. BD ( 1) C 8 - C 9 /228. RY*( 1) C 10 1.24 2.29 0.048 16. BD ( 1) C 8 - C 9 /343. RY*( 1) C 16 1.33 1.93 0.046 16. BD ( 1) C 8 - C 9 /401. RY*( 3) H 24 0.51 3.32 0.037 16. BD ( 1) C 8 - C 9 /402. RY*( 4) H 24 0.79 2.35 0.039 16. BD ( 1) C 8 - C 9 /415. BD*( 1) C 5 - C 6 3.56 1.22 0.059 16. BD ( 1) C 8 - C 9 /416. BD*( 1) C 5 - C 8 3.74 1.25 0.061 16. BD ( 1) C 8 - C 9 /420. BD*( 1) C 8 - H 21 0.72 1.14 0.026 16. BD ( 1) C 8 - C 9 /421. BD*( 1) C 9 - C 10 3.46 1.21 0.058 16. BD ( 1) C 8 - C 9 /422. BD*( 1) C 9 - C 16 3.09 1.22 0.055 16. BD ( 1) C 8 - C 9 /425. BD*( 1) C 10 - C 13 3.72 1.28 0.062 16. BD ( 1) C 8 - C 9 /431. BD*( 1) C 14 - H 19 0.66 1.39 0.027 16. BD ( 1) C 8 - C 9 /432. BD*( 1) C 15 - C 16 4.21 2.02 0.083 16. BD ( 1) C 8 - C 9 /434. BD*( 1) C 15 - H 18 1.03 1.88 0.039 17. BD ( 1) C 8 - H 21 / 49. RY*( 1) C 1 2.05 1.77 0.054 17. BD ( 1) C 8 - H 21 / 52. RY*( 4) C 1 2.11 2.12 0.060 17. BD ( 1) C 8 - H 21 / 53. RY*( 5) C 1 2.74 2.36 0.072 17. BD ( 1) C 8 - H 21 / 55. RY*( 7) C 1 1.34 3.55 0.062 17. BD ( 1) C 8 - H 21 / 56. RY*( 8) C 1 2.07 2.53 0.065 17. BD ( 1) C 8 - H 21 / 58. RY*( 10) C 1 1.03 3.40 0.053 17. BD ( 1) C 8 - H 21 / 60. RY*( 12) C 1 1.84 4.06 0.078 17. BD ( 1) C 8 - H 21 / 61. RY*( 13) C 1 2.42 2.44 0.069 17. BD ( 1) C 8 - H 21 / 63. RY*( 15) C 1 1.29 3.11 0.057 17. BD ( 1) C 8 - H 21 / 66. RY*( 18) C 1 1.89 3.22 0.070 17. BD ( 1) C 8 - H 21 / 68. RY*( 20) C 1 2.53 4.07 0.091 17. BD ( 1) C 8 - H 21 /136. RY*( 1) C 5 1.16 1.85 0.042 17. BD ( 1) C 8 - H 21 /140. RY*( 5) C 5 0.88 3.76 0.052 17. BD ( 1) C 8 - H 21 /145. RY*( 10) C 5 0.96 3.74 0.054 17. BD ( 1) C 8 - H 21 /206. RY*( 1) C 9 0.57 1.78 0.029 17. BD ( 1) C 8 - H 21 /207. RY*( 2) C 9 0.65 1.84 0.031 17. BD ( 1) C 8 - H 21 /399. RY*( 1) H 24 2.57 1.71 0.059 17. BD ( 1) C 8 - H 21 /401. RY*( 3) H 24 6.67 3.11 0.129 17. BD ( 1) C 8 - H 21 /402. RY*( 4) H 24 11.23 2.14 0.139 17. BD ( 1) C 8 - H 21 /403. RY*( 5) H 24 2.03 2.10 0.059 17. BD ( 1) C 8 - H 21 /407. BD*( 1) C 1 - H 24 1.56 0.92 0.034 17. BD ( 1) C 8 - H 21 /413. BD*( 1) C 4 - C 5 4.98 1.00 0.063 17. BD ( 1) C 8 - H 21 /416. BD*( 1) C 5 - C 8 1.02 1.04 0.029 17. BD ( 1) C 8 - H 21 /420. BD*( 1) C 8 - H 21 1.30 0.93 0.031 17. BD ( 1) C 8 - H 21 /421. BD*( 1) C 9 - C 10 4.82 1.01 0.062 17. BD ( 1) C 8 - H 21 /425. BD*( 1) C 10 - C 13 2.32 1.08 0.045 17. BD ( 1) C 8 - H 21 /426. BD*( 1) C 11 - H 12 1.81 0.96 0.037 17. BD ( 1) C 8 - H 21 /428. BD*( 2) C 13 - C 14 1.85 0.55 0.030 17. BD ( 1) C 8 - H 21 /429. BD*( 1) C 13 - H 20 0.77 1.02 0.025 17. BD ( 1) C 8 - H 21 /431. BD*( 1) C 14 - H 19 8.60 1.18 0.090 17. BD ( 1) C 8 - H 21 /432. BD*( 1) C 15 - C 16 14.55 1.81 0.145 17. BD ( 1) C 8 - H 21 /434. BD*( 1) C 15 - H 18 15.63 1.67 0.144 17. BD ( 1) C 8 - H 21 /435. BD*( 1) C 16 - H 17 6.40 1.80 0.096 18. BD ( 1) C 9 - C 10 /185. RY*( 1) C 8 0.60 2.10 0.032 18. BD ( 1) C 9 - C 10 /186. RY*( 2) C 8 0.73 1.71 0.032 18. BD ( 1) C 9 - C 10 /191. RY*( 7) C 8 0.57 2.97 0.037 18. BD ( 1) C 9 - C 10 /249. RY*( 22) C 10 0.54 15.13 0.081 18. BD ( 1) C 9 - C 10 /250. RY*( 1) C 11 0.85 1.89 0.036 18. BD ( 1) C 9 - C 10 /251. RY*( 2) C 11 0.82 1.71 0.034 18. BD ( 1) C 9 - C 10 /255. RY*( 6) C 11 0.63 3.31 0.041 18. BD ( 1) C 9 - C 10 /277. RY*( 1) C 13 1.20 1.98 0.044 18. BD ( 1) C 9 - C 10 /343. RY*( 1) C 16 1.29 1.90 0.045 18. BD ( 1) C 9 - C 10 /419. BD*( 1) C 8 - C 9 3.19 1.22 0.056 18. BD ( 1) C 9 - C 10 /420. BD*( 1) C 8 - H 21 2.43 1.11 0.047 18. BD ( 1) C 9 - C 10 /422. BD*( 1) C 9 - C 16 2.65 1.18 0.050 18. BD ( 1) C 9 - C 10 /423. BD*( 1) C 10 - C 11 3.17 1.23 0.056 18. BD ( 1) C 9 - C 10 /425. BD*( 1) C 10 - C 13 2.53 1.25 0.050 18. BD ( 1) C 9 - C 10 /426. BD*( 1) C 11 - H 12 2.40 1.13 0.047 18. BD ( 1) C 9 - C 10 /429. BD*( 1) C 13 - H 20 1.88 1.19 0.043 18. BD ( 1) C 9 - C 10 /435. BD*( 1) C 16 - H 17 1.13 1.98 0.042 19. BD ( 1) C 9 - C 16 /185. RY*( 1) C 8 1.60 2.12 0.052 19. BD ( 1) C 9 - C 16 /228. RY*( 1) C 10 1.19 2.27 0.047 19. BD ( 1) C 9 - C 16 /321. RY*( 1) C 15 1.59 1.87 0.049 19. BD ( 1) C 9 - C 16 /322. RY*( 2) C 15 1.09 1.97 0.042 19. BD ( 1) C 9 - C 16 /416. BD*( 1) C 5 - C 8 2.12 1.23 0.046 19. BD ( 1) C 9 - C 16 /419. BD*( 1) C 8 - C 9 3.48 1.24 0.059 19. BD ( 1) C 9 - C 16 /421. BD*( 1) C 9 - C 10 2.87 1.20 0.052 19. BD ( 1) C 9 - C 16 /423. BD*( 1) C 10 - C 11 2.58 1.25 0.051 19. BD ( 1) C 9 - C 16 /432. BD*( 1) C 15 - C 16 2.23 2.00 0.060 19. BD ( 1) C 9 - C 16 /434. BD*( 1) C 15 - H 18 1.59 1.86 0.049 20. BD ( 1) C 10 - C 11 /115. RY*( 2) C 4 2.44 2.02 0.063 20. BD ( 1) C 10 - C 11 /118. RY*( 5) C 4 0.56 2.25 0.032 20. BD ( 1) C 10 - C 11 /206. RY*( 1) C 9 1.29 2.00 0.046 20. BD ( 1) C 10 - C 11 /277. RY*( 1) C 13 1.41 2.01 0.048 20. BD ( 1) C 10 - C 11 /411. BD*( 1) C 3 - C 4 3.23 1.21 0.056 20. BD ( 1) C 10 - C 11 /414. BD*( 1) C 4 - C 11 3.36 1.27 0.058 20. BD ( 1) C 10 - C 11 /421. BD*( 1) C 9 - C 10 3.31 1.22 0.057 20. BD ( 1) C 10 - C 11 /422. BD*( 1) C 9 - C 16 2.46 1.22 0.049 20. BD ( 1) C 10 - C 11 /425. BD*( 1) C 10 - C 13 3.12 1.29 0.057 20. BD ( 1) C 10 - C 11 /426. BD*( 1) C 11 - H 12 1.02 1.17 0.031 20. BD ( 1) C 10 - C 11 /427. BD*( 1) C 13 - C 14 1.50 1.34 0.040 21. BD ( 2) C 10 - C 11 / 47. LP ( 1) C 4 51.53 0.14 0.093 21. BD ( 2) C 10 - C 11 / 48. LP*( 1) C 9 42.57 0.14 0.084 21. BD ( 2) C 10 - C 11 /120. RY*( 7) C 4 0.50 2.06 0.032 21. BD ( 2) C 10 - C 11 /280. RY*( 4) C 13 1.21 0.79 0.031 21. BD ( 2) C 10 - C 11 /428. BD*( 2) C 13 - C 14 16.63 0.32 0.068 22. BD ( 1) C 10 - C 13 / 49. RY*( 1) C 1 0.71 1.95 0.033 22. BD ( 1) C 10 - C 13 / 52. RY*( 4) C 1 0.88 2.30 0.040 22. BD ( 1) C 10 - C 13 / 53. RY*( 5) C 1 1.13 2.54 0.048 22. BD ( 1) C 10 - C 13 / 55. RY*( 7) C 1 0.56 3.73 0.041 22. BD ( 1) C 10 - C 13 / 56. RY*( 8) C 1 0.84 2.71 0.043 22. BD ( 1) C 10 - C 13 / 60. RY*( 12) C 1 0.67 4.24 0.048 22. BD ( 1) C 10 - C 13 / 61. RY*( 13) C 1 0.98 2.62 0.046 22. BD ( 1) C 10 - C 13 / 63. RY*( 15) C 1 0.53 3.29 0.038 22. BD ( 1) C 10 - C 13 / 66. RY*( 18) C 1 0.85 3.40 0.048 22. BD ( 1) C 10 - C 13 / 68. RY*( 20) C 1 1.04 4.25 0.060 22. BD ( 1) C 10 - C 13 /206. RY*( 1) C 9 1.06 1.96 0.041 22. BD ( 1) C 10 - C 13 /250. RY*( 1) C 11 1.42 1.89 0.046 22. BD ( 1) C 10 - C 13 /299. RY*( 1) C 14 1.54 1.91 0.049 22. BD ( 1) C 10 - C 13 /300. RY*( 2) C 14 1.42 2.04 0.048 22. BD ( 1) C 10 - C 13 /399. RY*( 1) H 24 0.97 1.89 0.038 22. BD ( 1) C 10 - C 13 /401. RY*( 3) H 24 2.54 3.29 0.082 22. BD ( 1) C 10 - C 13 /402. RY*( 4) H 24 4.20 2.32 0.089 22. BD ( 1) C 10 - C 13 /403. RY*( 5) H 24 0.95 2.27 0.042 22. BD ( 1) C 10 - C 13 /414. BD*( 1) C 4 - C 11 2.20 1.23 0.047 22. BD ( 1) C 10 - C 13 /419. BD*( 1) C 8 - C 9 3.26 1.22 0.057 22. BD ( 1) C 10 - C 13 /421. BD*( 1) C 9 - C 10 2.87 1.18 0.052 22. BD ( 1) C 10 - C 13 /423. BD*( 1) C 10 - C 11 2.94 1.24 0.054 22. BD ( 1) C 10 - C 13 /426. BD*( 1) C 11 - H 12 1.02 1.13 0.030 22. BD ( 1) C 10 - C 13 /427. BD*( 1) C 13 - C 14 2.92 1.31 0.055 22. BD ( 1) C 10 - C 13 /428. BD*( 2) C 13 - C 14 0.56 0.73 0.019 22. BD ( 1) C 10 - C 13 /432. BD*( 1) C 15 - C 16 6.29 1.99 0.100 22. BD ( 1) C 10 - C 13 /434. BD*( 1) C 15 - H 18 5.50 1.85 0.090 22. BD ( 1) C 10 - C 13 /435. BD*( 1) C 16 - H 17 2.61 1.98 0.064 23. BD ( 1) C 11 - H 12 / 49. RY*( 1) C 1 1.81 1.77 0.051 23. BD ( 1) C 11 - H 12 / 52. RY*( 4) C 1 1.85 2.12 0.056 23. BD ( 1) C 11 - H 12 / 53. RY*( 5) C 1 2.21 2.36 0.065 23. BD ( 1) C 11 - H 12 / 55. RY*( 7) C 1 1.43 3.55 0.064 23. BD ( 1) C 11 - H 12 / 56. RY*( 8) C 1 1.89 2.53 0.062 23. BD ( 1) C 11 - H 12 / 58. RY*( 10) C 1 1.27 3.40 0.059 23. BD ( 1) C 11 - H 12 / 60. RY*( 12) C 1 2.06 4.06 0.082 23. BD ( 1) C 11 - H 12 / 61. RY*( 13) C 1 3.00 2.44 0.077 23. BD ( 1) C 11 - H 12 / 63. RY*( 15) C 1 1.60 3.11 0.063 23. BD ( 1) C 11 - H 12 / 66. RY*( 18) C 1 2.17 3.22 0.075 23. BD ( 1) C 11 - H 12 / 68. RY*( 20) C 1 2.90 4.07 0.097 23. BD ( 1) C 11 - H 12 /114. RY*( 1) C 4 0.72 1.81 0.032 23. BD ( 1) C 11 - H 12 /118. RY*( 5) C 4 0.56 2.03 0.030 23. BD ( 1) C 11 - H 12 /182. RY*( 3) H 7 0.89 2.58 0.043 23. BD ( 1) C 11 - H 12 /228. RY*( 1) C 10 0.91 2.08 0.039 23. BD ( 1) C 11 - H 12 /229. RY*( 2) C 10 0.54 1.82 0.028 23. BD ( 1) C 11 - H 12 /399. RY*( 1) H 24 2.98 1.71 0.064 23. BD ( 1) C 11 - H 12 /401. RY*( 3) H 24 7.07 3.11 0.133 23. BD ( 1) C 11 - H 12 /402. RY*( 4) H 24 11.40 2.14 0.140 23. BD ( 1) C 11 - H 12 /403. RY*( 5) H 24 2.56 2.10 0.066 23. BD ( 1) C 11 - H 12 /407. BD*( 1) C 1 - H 24 1.63 0.92 0.035 23. BD ( 1) C 11 - H 12 /413. BD*( 1) C 4 - C 5 4.55 1.00 0.060 23. BD ( 1) C 11 - H 12 /414. BD*( 1) C 4 - C 11 0.95 1.05 0.028 23. BD ( 1) C 11 - H 12 /420. BD*( 1) C 8 - H 21 0.70 0.93 0.023 23. BD ( 1) C 11 - H 12 /421. BD*( 1) C 9 - C 10 4.63 1.00 0.061 23. BD ( 1) C 11 - H 12 /423. BD*( 1) C 10 - C 11 1.36 1.06 0.034 23. BD ( 1) C 11 - H 12 /425. BD*( 1) C 10 - C 13 2.90 1.07 0.050 23. BD ( 1) C 11 - H 12 /426. BD*( 1) C 11 - H 12 0.97 0.95 0.027 23. BD ( 1) C 11 - H 12 /428. BD*( 2) C 13 - C 14 1.92 0.55 0.031 23. BD ( 1) C 11 - H 12 /429. BD*( 1) C 13 - H 20 0.65 1.02 0.023 23. BD ( 1) C 11 - H 12 /431. BD*( 1) C 14 - H 19 9.29 1.18 0.094 23. BD ( 1) C 11 - H 12 /432. BD*( 1) C 15 - C 16 17.41 1.81 0.159 23. BD ( 1) C 11 - H 12 /434. BD*( 1) C 15 - H 18 16.26 1.67 0.147 23. BD ( 1) C 11 - H 12 /435. BD*( 1) C 16 - H 17 7.11 1.80 0.101 24. BD ( 1) C 13 - C 14 /228. RY*( 1) C 10 0.98 2.31 0.043 24. BD ( 1) C 13 - C 14 /229. RY*( 2) C 10 1.61 2.06 0.052 24. BD ( 1) C 13 - C 14 /321. RY*( 1) C 15 1.18 1.91 0.043 24. BD ( 1) C 13 - C 14 /322. RY*( 2) C 15 1.28 2.00 0.045 24. BD ( 1) C 13 - C 14 /401. RY*( 3) H 24 1.05 3.34 0.053 24. BD ( 1) C 13 - C 14 /402. RY*( 4) H 24 1.46 2.37 0.053 24. BD ( 1) C 13 - C 14 /423. BD*( 1) C 10 - C 11 2.86 1.29 0.054 24. BD ( 1) C 13 - C 14 /425. BD*( 1) C 10 - C 13 4.73 1.31 0.070 24. BD ( 1) C 13 - C 14 /430. BD*( 1) C 14 - C 15 2.89 1.24 0.054 24. BD ( 1) C 13 - C 14 /432. BD*( 1) C 15 - C 16 2.96 2.04 0.070 24. BD ( 1) C 13 - C 14 /435. BD*( 1) C 16 - H 17 1.35 2.03 0.047 25. BD ( 2) C 13 - C 14 / 49. RY*( 1) C 1 1.02 1.53 0.037 25. BD ( 2) C 13 - C 14 / 52. RY*( 4) C 1 1.03 1.88 0.042 25. BD ( 2) C 13 - C 14 / 53. RY*( 5) C 1 1.58 2.12 0.055 25. BD ( 2) C 13 - C 14 / 55. RY*( 7) C 1 0.78 3.31 0.048 25. BD ( 2) C 13 - C 14 / 56. RY*( 8) C 1 1.14 2.29 0.048 25. BD ( 2) C 13 - C 14 / 58. RY*( 10) C 1 0.62 3.16 0.042 25. BD ( 2) C 13 - C 14 / 60. RY*( 12) C 1 0.84 3.82 0.054 25. BD ( 2) C 13 - C 14 / 61. RY*( 13) C 1 1.63 2.20 0.057 25. BD ( 2) C 13 - C 14 / 63. RY*( 15) C 1 0.84 2.87 0.046 25. BD ( 2) C 13 - C 14 / 66. RY*( 18) C 1 1.24 2.98 0.057 25. BD ( 2) C 13 - C 14 / 68. RY*( 20) C 1 1.40 3.84 0.070 25. BD ( 2) C 13 - C 14 /231. RY*( 4) C 10 0.78 1.58 0.033 25. BD ( 2) C 13 - C 14 /323. RY*( 3) C 15 1.56 0.81 0.034 25. BD ( 2) C 13 - C 14 /399. RY*( 1) H 24 1.55 1.47 0.045 25. BD ( 2) C 13 - C 14 /401. RY*( 3) H 24 3.68 2.87 0.097 25. BD ( 2) C 13 - C 14 /402. RY*( 4) H 24 5.63 1.90 0.098 25. BD ( 2) C 13 - C 14 /403. RY*( 5) H 24 1.84 1.86 0.055 25. BD ( 2) C 13 - C 14 /407. BD*( 1) C 1 - H 24 0.91 0.68 0.024 25. BD ( 2) C 13 - C 14 /420. BD*( 1) C 8 - H 21 0.58 0.69 0.019 25. BD ( 2) C 13 - C 14 /424. BD*( 2) C 10 - C 11 18.70 0.28 0.067 25. BD ( 2) C 13 - C 14 /425. BD*( 1) C 10 - C 13 0.98 0.84 0.027 25. BD ( 2) C 13 - C 14 /426. BD*( 1) C 11 - H 12 0.89 0.72 0.024 25. BD ( 2) C 13 - C 14 /428. BD*( 2) C 13 - C 14 1.79 0.31 0.021 25. BD ( 2) C 13 - C 14 /429. BD*( 1) C 13 - H 20 1.00 0.78 0.026 25. BD ( 2) C 13 - C 14 /431. BD*( 1) C 14 - H 19 5.89 0.94 0.070 25. BD ( 2) C 13 - C 14 /432. BD*( 1) C 15 - C 16 9.63 1.57 0.116 25. BD ( 2) C 13 - C 14 /433. BD*( 2) C 15 - C 16 5.19 0.94 0.063 25. BD ( 2) C 13 - C 14 /434. BD*( 1) C 15 - H 18 8.53 1.43 0.104 25. BD ( 2) C 13 - C 14 /435. BD*( 1) C 16 - H 17 4.66 1.56 0.081 26. BD ( 1) C 13 - H 20 /228. RY*( 1) C 10 1.69 2.11 0.054 26. BD ( 1) C 13 - H 20 /233. RY*( 6) C 10 0.51 3.80 0.039 26. BD ( 1) C 13 - H 20 /299. RY*( 1) C 14 1.34 1.76 0.044 26. BD ( 1) C 13 - H 20 /421. BD*( 1) C 9 - C 10 4.31 1.04 0.060 26. BD ( 1) C 13 - H 20 /425. BD*( 1) C 10 - C 13 0.82 1.11 0.027 26. BD ( 1) C 13 - H 20 /427. BD*( 1) C 13 - C 14 0.95 1.16 0.030 26. BD ( 1) C 13 - H 20 /430. BD*( 1) C 14 - C 15 4.45 1.05 0.061 26. BD ( 1) C 13 - H 20 /431. BD*( 1) C 14 - H 19 1.69 1.22 0.041 26. BD ( 1) C 13 - H 20 /432. BD*( 1) C 15 - C 16 0.95 1.85 0.038 26. BD ( 1) C 13 - H 20 /434. BD*( 1) C 15 - H 18 0.89 1.70 0.035 27. BD ( 1) C 14 - C 15 /277. RY*( 1) C 13 0.77 2.00 0.035 27. BD ( 1) C 14 - C 15 /278. RY*( 2) C 13 2.20 1.85 0.057 27. BD ( 1) C 14 - C 15 /343. RY*( 1) C 16 0.76 1.92 0.034 27. BD ( 1) C 14 - C 15 /344. RY*( 2) C 16 2.27 1.86 0.058 27. BD ( 1) C 14 - C 15 /401. RY*( 3) H 24 0.78 3.30 0.046 27. BD ( 1) C 14 - C 15 /402. RY*( 4) H 24 1.05 2.33 0.044 27. BD ( 1) C 14 - C 15 /427. BD*( 1) C 13 - C 14 2.73 1.32 0.054 27. BD ( 1) C 14 - C 15 /429. BD*( 1) C 13 - H 20 1.50 1.21 0.038 27. BD ( 1) C 14 - C 15 /432. BD*( 1) C 15 - C 16 7.23 2.01 0.108 27. BD ( 1) C 14 - C 15 /435. BD*( 1) C 16 - H 17 5.27 1.99 0.092 28. BD ( 1) C 14 - H 19 /277. RY*( 1) C 13 1.60 1.84 0.049 28. BD ( 1) C 14 - H 19 /321. RY*( 1) C 15 1.30 1.72 0.042 28. BD ( 1) C 14 - H 19 /425. BD*( 1) C 10 - C 13 4.13 1.11 0.060 28. BD ( 1) C 14 - H 19 /427. BD*( 1) C 13 - C 14 0.88 1.16 0.029 28. BD ( 1) C 14 - H 19 /432. BD*( 1) C 15 - C 16 1.99 1.85 0.054 29. BD ( 1) C 15 - C 16 /206. RY*( 1) C 9 1.08 2.02 0.042 29. BD ( 1) C 15 - C 16 /207. RY*( 2) C 9 1.12 2.07 0.043 29. BD ( 1) C 15 - C 16 /299. RY*( 1) C 14 1.18 1.96 0.043 29. BD ( 1) C 15 - C 16 /300. RY*( 2) C 14 1.35 2.10 0.048 29. BD ( 1) C 15 - C 16 /419. BD*( 1) C 8 - C 9 2.91 1.28 0.055 29. BD ( 1) C 15 - C 16 /422. BD*( 1) C 9 - C 16 3.45 1.24 0.058 29. BD ( 1) C 15 - C 16 /430. BD*( 1) C 14 - C 15 2.56 1.25 0.050 29. BD ( 1) C 15 - C 16 /431. BD*( 1) C 14 - H 19 1.72 1.42 0.044 29. BD ( 1) C 15 - C 16 /434. BD*( 1) C 15 - H 18 0.78 1.90 0.034 29. BD ( 1) C 15 - C 16 /435. BD*( 1) C 16 - H 17 0.74 2.04 0.035 30. BD ( 2) C 15 - C 16 / 48. LP*( 1) C 9 35.31 0.16 0.085 30. BD ( 2) C 15 - C 16 /209. RY*( 4) C 9 0.91 1.37 0.033 30. BD ( 2) C 15 - C 16 /301. RY*( 3) C 14 1.61 0.83 0.035 30. BD ( 2) C 15 - C 16 /428. BD*( 2) C 13 - C 14 13.60 0.33 0.060 31. BD ( 1) C 15 - H 18 /299. RY*( 1) C 14 1.21 1.76 0.041 31. BD ( 1) C 15 - H 18 /343. RY*( 1) C 16 1.29 1.76 0.043 31. BD ( 1) C 15 - H 18 /346. RY*( 4) C 16 0.52 2.39 0.032 31. BD ( 1) C 15 - H 18 /402. RY*( 4) H 24 0.61 2.17 0.033 31. BD ( 1) C 15 - H 18 /422. BD*( 1) C 9 - C 16 3.91 1.04 0.057 31. BD ( 1) C 15 - H 18 /427. BD*( 1) C 13 - C 14 3.19 1.16 0.054 31. BD ( 1) C 15 - H 18 /431. BD*( 1) C 14 - H 19 1.83 1.22 0.042 31. BD ( 1) C 15 - H 18 /432. BD*( 1) C 15 - C 16 3.24 1.85 0.069 31. BD ( 1) C 15 - H 18 /434. BD*( 1) C 15 - H 18 0.51 1.70 0.026 32. BD ( 1) C 16 - H 17 /206. RY*( 1) C 9 0.97 1.82 0.038 32. BD ( 1) C 16 - H 17 /321. RY*( 1) C 15 1.21 1.71 0.041 32. BD ( 1) C 16 - H 17 /421. BD*( 1) C 9 - C 10 4.41 1.04 0.061 32. BD ( 1) C 16 - H 17 /422. BD*( 1) C 9 - C 16 0.59 1.04 0.022 32. BD ( 1) C 16 - H 17 /430. BD*( 1) C 14 - C 15 4.14 1.05 0.059 32. BD ( 1) C 16 - H 17 /434. BD*( 1) C 15 - H 18 1.03 1.70 0.037 32. BD ( 1) C 16 - H 17 /435. BD*( 1) C 16 - H 17 0.53 1.83 0.028 33. CR ( 1) C 1 / 49. RY*( 1) C 1 1.87 11.32 0.130 33. CR ( 1) C 1 / 53. RY*( 5) C 1 0.83 11.91 0.089 33. CR ( 1) C 1 / 55. RY*( 7) C 1 17.90 13.10 0.432 33. CR ( 1) C 1 / 56. RY*( 8) C 1 5.06 12.08 0.221 33. CR ( 1) C 1 / 58. RY*( 10) C 1 1.09 12.95 0.106 33. CR ( 1) C 1 / 59. RY*( 11) C 1 0.75 12.09 0.085 33. CR ( 1) C 1 / 60. RY*( 12) C 1 4.58 13.61 0.223 33. CR ( 1) C 1 / 61. RY*( 13) C 1 1.60 11.99 0.123 33. CR ( 1) C 1 / 63. RY*( 15) C 1 4.88 12.66 0.222 33. CR ( 1) C 1 / 66. RY*( 18) C 1 8.31 12.77 0.291 33. CR ( 1) C 1 / 68. RY*( 20) C 1 12.99 13.62 0.376 33. CR ( 1) C 1 / 69. RY*( 21) C 1 0.69 12.65 0.083 33. CR ( 1) C 1 / 70. RY*( 22) C 1 2.40 27.23 0.228 33. CR ( 1) C 1 / 72. RY*( 2) C 2 2.34 11.32 0.145 33. CR ( 1) C 1 / 79. RY*( 9) C 2 1.04 12.58 0.102 33. CR ( 1) C 1 / 84. RY*( 14) C 2 0.82 12.48 0.090 33. CR ( 1) C 1 / 96. RY*( 4) C 3 0.87 12.02 0.091 33. CR ( 1) C 1 /103. RY*( 11) C 3 1.57 13.60 0.130 33. CR ( 1) C 1 /108. RY*( 16) C 3 0.63 12.32 0.078 33. CR ( 1) C 1 /120. RY*( 7) C 4 0.80 11.84 0.087 33. CR ( 1) C 1 /135. RY*( 22) C 4 1.75 12.09 0.130 33. CR ( 1) C 1 /138. RY*( 3) C 5 0.73 12.51 0.085 33. CR ( 1) C 1 /145. RY*( 10) C 5 1.46 13.29 0.124 33. CR ( 1) C 1 /146. RY*( 11) C 5 3.57 12.33 0.187 33. CR ( 1) C 1 /147. RY*( 12) C 5 3.73 12.99 0.197 33. CR ( 1) C 1 /150. RY*( 15) C 5 1.65 12.47 0.128 33. CR ( 1) C 1 /159. RY*( 2) C 6 4.08 11.21 0.191 33. CR ( 1) C 1 /160. RY*( 3) C 6 0.77 11.57 0.084 33. CR ( 1) C 1 /164. RY*( 7) C 6 2.14 12.00 0.143 33. CR ( 1) C 1 /165. RY*( 8) C 6 1.25 12.55 0.112 33. CR ( 1) C 1 /167. RY*( 10) C 6 0.84 14.43 0.098 33. CR ( 1) C 1 /168. RY*( 11) C 6 2.10 12.02 0.142 33. CR ( 1) C 1 /170. RY*( 13) C 6 1.10 12.74 0.106 33. CR ( 1) C 1 /174. RY*( 17) C 6 2.16 12.95 0.149 33. CR ( 1) C 1 /177. RY*( 20) C 6 0.55 13.59 0.077 33. CR ( 1) C 1 /182. RY*( 3) H 7 7.31 12.14 0.266 33. CR ( 1) C 1 /183. RY*( 4) H 7 0.59 12.60 0.077 33. CR ( 1) C 1 /184. RY*( 5) H 7 0.83 12.68 0.092 33. CR ( 1) C 1 /198. RY*( 14) C 8 1.05 11.41 0.098 33. CR ( 1) C 1 /391. RY*( 3) H 22 0.52 11.93 0.070 33. CR ( 1) C 1 /394. RY*( 1) H 23 1.68 11.14 0.122 33. CR ( 1) C 1 /396. RY*( 3) H 23 1.41 12.12 0.117 33. CR ( 1) C 1 /398. RY*( 5) H 23 1.43 12.75 0.121 33. CR ( 1) C 1 /399. RY*( 1) H 24 44.19 11.26 0.630 33. CR ( 1) C 1 /400. RY*( 2) H 24 1.50 11.75 0.118 33. CR ( 1) C 1 /401. RY*( 3) H 24 68.89 12.66 0.834 33. CR ( 1) C 1 /402. RY*( 4) H 24 498.41 11.69 2.155 33. CR ( 1) C 1 /403. RY*( 5) H 24 144.00 11.65 1.156 33. CR ( 1) C 1 /408. BD*( 1) C 2 - C 3 0.86 10.63 0.086 33. CR ( 1) C 1 /415. BD*( 1) C 5 - C 6 0.76 10.56 0.081 33. CR ( 1) C 1 /419. BD*( 1) C 8 - C 9 0.76 10.60 0.080 33. CR ( 1) C 1 /420. BD*( 1) C 8 - H 21 2.59 10.48 0.147 33. CR ( 1) C 1 /425. BD*( 1) C 10 - C 13 6.29 10.63 0.232 33. CR ( 1) C 1 /426. BD*( 1) C 11 - H 12 5.00 10.50 0.205 33. CR ( 1) C 1 /428. BD*( 2) C 13 - C 14 3.57 10.10 0.180 33. CR ( 1) C 1 /429. BD*( 1) C 13 - H 20 4.51 10.57 0.195 33. CR ( 1) C 1 /431. BD*( 1) C 14 - H 19 38.31 10.73 0.574 33. CR ( 1) C 1 /432. BD*( 1) C 15 - C 16 98.60 11.36 0.948 33. CR ( 1) C 1 /434. BD*( 1) C 15 - H 18 85.79 11.22 0.879 33. CR ( 1) C 1 /435. BD*( 1) C 16 - H 17 39.92 11.35 0.603 34. CR ( 1) C 2 / 50. RY*( 2) C 1 1.15 11.42 0.102 34. CR ( 1) C 2 / 94. RY*( 2) C 3 1.48 11.20 0.115 34. CR ( 1) C 2 /405. BD*( 1) C 1 - C 6 0.65 10.64 0.074 34. CR ( 1) C 2 /408. BD*( 1) C 2 - C 3 0.50 10.63 0.066 34. CR ( 1) C 2 /411. BD*( 1) C 3 - C 4 0.78 10.55 0.081 35. CR ( 1) C 3 / 72. RY*( 2) C 2 1.70 11.32 0.124 35. CR ( 1) C 3 /114. RY*( 1) C 4 0.89 11.36 0.090 35. CR ( 1) C 3 /115. RY*( 2) C 4 0.77 11.35 0.084 35. CR ( 1) C 3 /404. BD*( 1) C 1 - C 2 0.81 10.56 0.083 35. CR ( 1) C 3 /408. BD*( 1) C 2 - C 3 0.53 10.63 0.067 35. CR ( 1) C 3 /413. BD*( 1) C 4 - C 5 0.73 10.55 0.079 35. CR ( 1) C 3 /414. BD*( 1) C 4 - C 11 0.87 10.60 0.086 36. CR ( 1) C 4 / 94. RY*( 2) C 3 1.02 11.20 0.095 36. CR ( 1) C 4 /137. RY*( 2) C 5 1.76 11.35 0.126 36. CR ( 1) C 4 /251. RY*( 2) C 11 1.19 11.09 0.103 36. CR ( 1) C 4 /408. BD*( 1) C 2 - C 3 0.59 10.64 0.071 36. CR ( 1) C 4 /415. BD*( 1) C 5 - C 6 0.64 10.56 0.074 36. CR ( 1) C 4 /416. BD*( 1) C 5 - C 8 0.65 10.59 0.074 36. CR ( 1) C 4 /423. BD*( 1) C 10 - C 11 0.74 10.61 0.080 37. CR ( 1) C 5 /115. RY*( 2) C 4 1.64 11.36 0.122 37. CR ( 1) C 5 /159. RY*( 2) C 6 1.21 11.21 0.104 37. CR ( 1) C 5 /186. RY*( 2) C 8 1.16 11.09 0.101 37. CR ( 1) C 5 /405. BD*( 1) C 1 - C 6 0.62 10.65 0.072 37. CR ( 1) C 5 /411. BD*( 1) C 3 - C 4 0.64 10.55 0.074 37. CR ( 1) C 5 /414. BD*( 1) C 4 - C 11 0.66 10.61 0.075 37. CR ( 1) C 5 /419. BD*( 1) C 8 - C 9 0.72 10.60 0.078 38. CR ( 1) C 6 / 50. RY*( 2) C 1 1.88 11.42 0.131 38. CR ( 1) C 6 /136. RY*( 1) C 5 1.37 11.40 0.112 38. CR ( 1) C 6 /404. BD*( 1) C 1 - C 2 0.81 10.56 0.083 38. CR ( 1) C 6 /413. BD*( 1) C 4 - C 5 0.73 10.55 0.079 38. CR ( 1) C 6 /416. BD*( 1) C 5 - C 8 0.85 10.59 0.085 39. CR ( 1) C 8 /136. RY*( 1) C 5 1.21 11.40 0.105 39. CR ( 1) C 8 /137. RY*( 2) C 5 0.56 11.34 0.071 39. CR ( 1) C 8 /206. RY*( 1) C 9 1.45 11.33 0.114 39. CR ( 1) C 8 /210. RY*( 5) C 9 0.54 11.75 0.071 39. CR ( 1) C 8 /413. BD*( 1) C 4 - C 5 0.86 10.55 0.086 39. CR ( 1) C 8 /415. BD*( 1) C 5 - C 6 0.91 10.55 0.088 39. CR ( 1) C 8 /421. BD*( 1) C 9 - C 10 0.85 10.55 0.085 39. CR ( 1) C 8 /422. BD*( 1) C 9 - C 16 1.08 10.55 0.096 40. CR ( 1) C 9 /186. RY*( 2) C 8 1.22 11.08 0.104 40. CR ( 1) C 9 /229. RY*( 2) C 10 1.61 11.37 0.121 40. CR ( 1) C 9 /344. RY*( 2) C 16 1.03 11.21 0.096 40. CR ( 1) C 9 /416. BD*( 1) C 5 - C 8 0.72 10.59 0.078 40. CR ( 1) C 9 /420. BD*( 1) C 8 - H 21 0.52 10.48 0.066 40. CR ( 1) C 9 /423. BD*( 1) C 10 - C 11 0.60 10.60 0.071 40. CR ( 1) C 9 /435. BD*( 1) C 16 - H 17 1.18 11.35 0.104 41. CR ( 1) C 10 /207. RY*( 2) C 9 1.73 11.39 0.126 41. CR ( 1) C 10 /251. RY*( 2) C 11 1.16 11.09 0.101 41. CR ( 1) C 10 /278. RY*( 2) C 13 1.22 11.21 0.104 41. CR ( 1) C 10 /414. BD*( 1) C 4 - C 11 0.74 10.61 0.079 41. CR ( 1) C 10 /419. BD*( 1) C 8 - C 9 0.64 10.60 0.074 41. CR ( 1) C 10 /422. BD*( 1) C 9 - C 16 0.64 10.56 0.074 41. CR ( 1) C 10 /427. BD*( 1) C 13 - C 14 0.61 10.68 0.072 42. CR ( 1) C 11 /114. RY*( 1) C 4 1.59 11.36 0.120 42. CR ( 1) C 11 /118. RY*( 5) C 4 0.73 11.58 0.082 42. CR ( 1) C 11 /228. RY*( 1) C 10 1.74 11.63 0.127 42. CR ( 1) C 11 /232. RY*( 5) C 10 0.66 11.42 0.078 42. CR ( 1) C 11 /411. BD*( 1) C 3 - C 4 0.94 10.54 0.089 42. CR ( 1) C 11 /413. BD*( 1) C 4 - C 5 0.85 10.55 0.085 42. CR ( 1) C 11 /421. BD*( 1) C 9 - C 10 0.84 10.55 0.085 42. CR ( 1) C 11 /425. BD*( 1) C 10 - C 13 0.98 10.62 0.092 43. CR ( 1) C 13 /228. RY*( 1) C 10 0.81 11.62 0.087 43. CR ( 1) C 13 /229. RY*( 2) C 10 0.81 11.37 0.086 43. CR ( 1) C 13 /300. RY*( 2) C 14 1.83 11.41 0.129 43. CR ( 1) C 13 /421. BD*( 1) C 9 - C 10 0.73 10.55 0.079 43. CR ( 1) C 13 /423. BD*( 1) C 10 - C 11 0.81 10.60 0.083 43. CR ( 1) C 13 /430. BD*( 1) C 14 - C 15 0.86 10.56 0.085 44. CR ( 1) C 14 / 53. RY*( 5) C 1 0.63 11.87 0.077 44. CR ( 1) C 14 /278. RY*( 2) C 13 1.35 11.17 0.110 44. CR ( 1) C 14 /322. RY*( 2) C 15 1.41 11.29 0.113 44. CR ( 1) C 14 /400. RY*( 2) H 24 4.12 11.72 0.196 44. CR ( 1) C 14 /403. RY*( 5) H 24 1.97 11.61 0.135 44. CR ( 1) C 14 /425. BD*( 1) C 10 - C 13 0.98 10.59 0.091 44. CR ( 1) C 14 /429. BD*( 1) C 13 - H 20 1.78 10.53 0.123 44. CR ( 1) C 14 /435. BD*( 1) C 16 - H 17 2.94 11.32 0.163 45. CR ( 1) C 15 /300. RY*( 2) C 14 1.15 11.41 0.102 45. CR ( 1) C 15 /344. RY*( 2) C 16 1.47 11.22 0.115 45. CR ( 1) C 15 /422. BD*( 1) C 9 - C 16 0.78 10.56 0.081 45. CR ( 1) C 15 /427. BD*( 1) C 13 - C 14 0.69 10.68 0.077 46. CR ( 1) C 16 /206. RY*( 1) C 9 1.13 11.33 0.101 46. CR ( 1) C 16 /322. RY*( 2) C 15 1.71 11.32 0.124 46. CR ( 1) C 16 /419. BD*( 1) C 8 - C 9 0.87 10.60 0.086 46. CR ( 1) C 16 /421. BD*( 1) C 9 - C 10 0.74 10.55 0.080 46. CR ( 1) C 16 /430. BD*( 1) C 14 - C 15 0.81 10.56 0.083 47. LP ( 1) C 4 / 95. RY*( 3) C 3 2.62 0.65 0.052 47. LP ( 1) C 4 /117. RY*( 4) C 4 0.67 1.21 0.036 47. LP ( 1) C 4 /139. RY*( 4) C 5 0.59 1.44 0.037 47. LP ( 1) C 4 /252. RY*( 3) C 11 1.38 0.70 0.039 47. LP ( 1) C 4 /254. RY*( 5) C 11 0.97 2.04 0.056 47. LP ( 1) C 4 /406. BD*( 2) C 1 - C 6 0.67 0.14 0.011 47. LP ( 1) C 4 /409. BD*( 2) C 2 - C 3 52.31 0.14 0.098 47. LP ( 1) C 4 /417. BD*( 2) C 5 - C 8 60.92 0.14 0.099 47. LP ( 1) C 4 /424. BD*( 2) C 10 - C 11 69.04 0.14 0.105 48. LP*( 1) C 9 /187. RY*( 3) C 8 1.38 0.70 0.039 48. LP*( 1) C 9 /188. RY*( 4) C 8 0.97 2.04 0.056 48. LP*( 1) C 9 /209. RY*( 4) C 9 0.66 1.22 0.036 48. LP*( 1) C 9 /231. RY*( 4) C 10 0.58 1.44 0.037 48. LP*( 1) C 9 /345. RY*( 3) C 16 2.61 0.65 0.052 48. LP*( 1) C 9 /417. BD*( 2) C 5 - C 8 68.37 0.14 0.105 48. LP*( 1) C 9 /424. BD*( 2) C 10 - C 11 61.55 0.14 0.099 48. LP*( 1) C 9 /428. BD*( 2) C 13 - C 14 0.53 0.17 0.011 48. LP*( 1) C 9 /433. BD*( 2) C 15 - C 16 7.88 0.80 0.091 406. BD*( 2) C 1 - C 6 / 51. RY*( 3) C 1 0.76 0.53 0.054 406. BD*( 2) C 1 - C 6 /161. RY*( 4) C 6 1.02 0.51 0.061 409. BD*( 2) C 2 - C 3 / 73. RY*( 3) C 2 0.76 0.53 0.054 409. BD*( 2) C 2 - C 3 / 95. RY*( 3) C 3 1.02 0.51 0.061 417. BD*( 2) C 5 - C 8 /142. RY*( 7) C 5 0.86 1.57 0.076 417. BD*( 2) C 5 - C 8 /161. RY*( 4) C 6 0.77 0.51 0.041 417. BD*( 2) C 5 - C 8 /187. RY*( 3) C 8 3.33 0.56 0.089 424. BD*( 2) C 10 - C 11 /234. RY*( 7) C 10 0.86 1.57 0.076 424. BD*( 2) C 10 - C 11 /252. RY*( 3) C 11 3.32 0.56 0.089 424. BD*( 2) C 10 - C 11 /280. RY*( 4) C 13 0.82 0.51 0.042 424. BD*( 2) C 10 - C 11 /428. BD*( 2) C 13 - C 14 56.99 0.03 0.073 428. BD*( 2) C 13 - C 14 /280. RY*( 4) C 13 1.02 0.48 0.059 428. BD*( 2) C 13 - C 14 /301. RY*( 3) C 14 0.82 0.50 0.054 428. BD*( 2) C 13 - C 14 /401. RY*( 3) H 24 0.67 2.56 0.111 428. BD*( 2) C 13 - C 14 /402. RY*( 4) H 24 1.83 1.59 0.144 428. BD*( 2) C 13 - C 14 /425. BD*( 1) C 10 - C 13 0.56 0.52 0.044 428. BD*( 2) C 13 - C 14 /426. BD*( 1) C 11 - H 12 0.55 0.40 0.038 428. BD*( 2) C 13 - C 14 /431. BD*( 1) C 14 - H 19 1.56 0.63 0.082 428. BD*( 2) C 13 - C 14 /432. BD*( 1) C 15 - C 16 2.14 1.26 0.135 428. BD*( 2) C 13 - C 14 /433. BD*( 2) C 15 - C 16 2.60 0.63 0.077 428. BD*( 2) C 13 - C 14 /434. BD*( 1) C 15 - H 18 3.11 1.12 0.153 433. BD*( 2) C 15 - C 16 / 57. RY*( 9) C 1 25.14 0.36 0.254 433. BD*( 2) C 15 - C 16 / 64. RY*( 16) C 1 0.92 1.37 0.095 433. BD*( 2) C 15 - C 16 / 81. RY*( 11) C 2 1.57 0.35 0.063 433. BD*( 2) C 15 - C 16 /181. RY*( 2) H 7 0.75 1.26 0.082 433. BD*( 2) C 15 - C 16 /395. RY*( 2) H 23 0.68 1.22 0.077 433. BD*( 2) C 15 - C 16 /400. RY*( 2) H 24 5.74 1.02 0.205 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C14H10) 1. BD ( 1) C 1 - C 2 1.97739 -0.67995 437(r),438(r),403(v),402(v) 432(r),435(r),434(r),431(r) 401(v),400(v),399(v),159(v) 408(g),412(v),418(v),405(g) 94(v),429(r),55(g),158(v) 182(r),410(g),428(r),68(g) 56(g),93(v),66(g),425(r) 420(r),180(r),426(r),103(v) 407(g) 2. BD ( 1) C 1 - C 6 1.97984 -0.71988 437(r),438(r),402(v),434(r) 432(r),431(r),401(v),399(v) 415(g),416(v),403(v),404(g) 425(r),137(v),410(v),55(g) 426(r),428(r),400(v),72(v) 418(g),71(v),394(r),182(v) 435(r),407(g),56(g),138(v) 68(g),147(v),63(g),159(g) 3. BD ( 2) C 1 - C 6 1.77419 -0.25598 436(r),417(v),409(v),433(r) 432(r),434(r),400(v),73(v) 402(v),431(r),401(v),435(r) 139(v) 4. BD ( 1) C 1 - H 24 1.97907 -0.55718 402(g),403(g),438(r),437(r) 432(r),434(r),415(v),401(g) 431(r),408(v),435(r),399(g) 55(g),405(g),428(r),52(g) 425(r),158(v),71(v),429(r) 426(r),72(v),407(g),418(v) 159(v),168(v) 5. BD ( 1) C 2 - C 3 1.97830 -0.70514 437(r),432(r),434(r),402(r) 407(v),411(g),438(r),414(v) 431(r),404(g),435(r),114(v) 399(r),401(r),403(r),412(g) 50(v),410(g),53(v),61(v) 115(v),52(v),56(v),68(v) 6. BD ( 2) C 2 - C 3 1.77419 -0.26165 437(r),438(r),47(v),406(v) 51(v),117(v) 7. BD ( 1) C 2 - H 23 1.97954 -0.51701 411(v),405(v),436(r),93(v) 49(v),408(g),412(v),96(v) 8. BD ( 1) C 3 - C 4 1.97316 -0.67370 437(r),408(g),414(g),413(g) 410(v),416(v),423(v),71(v) 250(v),72(v),136(v),412(g) 438(r) 9. BD ( 1) C 3 - H 22 1.97869 -0.51402 413(v),404(v),438(r),433(r) 408(g),71(v),114(v),411(g) 410(v),437(r) 10. BD ( 1) C 4 - C 5 1.96083 -0.65776 437(r),438(r),416(g),414(g) 411(g),415(g),420(v),426(v) 412(v),418(v),93(v),158(v) 250(v),186(v),251(v),190(v) 185(v),256(v) 11. BD ( 1) C 4 - C 11 1.97391 -0.69419 411(g),423(g),413(g),425(v) 229(v),415(v),408(v),93(v) 136(v),426(g),436(r) 12. BD ( 1) C 5 - C 6 1.97352 -0.67389 416(g),405(g),413(g),407(v) 414(v),437(r),438(r),419(v) 185(v),50(v),49(v),114(v) 418(g),402(r) 13. BD ( 1) C 5 - C 8 1.97338 -0.60095 432(r),434(r),402(r),431(r) 401(r),435(r),61(r),399(r) 68(r),53(r),403(r),420(g) 66(r),52(r),60(r),56(r) 422(v),49(r),428(r),63(r) 413(g),425(r),426(r),55(r) 58(r),407(r),411(v),429(r) 437(r),415(g),182(r),207(v) 419(g),165(v),405(v),147(g) 146(g),71(r),170(v),168(v) 114(v),384(v),184(r),103(r) 396(r),174(v),150(g),59(r) 79(r),89(r),398(r),438(r) 14. BD ( 2) C 5 - C 8 1.62054 -0.24890 48(v),47(v),437(r),406(v) 438(r),161(v),212(v) 15. BD ( 1) C 6 - H 7 1.97819 -0.51575 413(v),404(v),436(r),49(v) 405(g),136(v),399(r),140(v) 402(r),407(v) 16. BD ( 1) C 8 - C 9 1.97304 -0.69055 432(v),416(g),425(v),415(v) 421(g),422(g),137(v),343(v) 228(v),434(r),402(r),420(g) 431(r),438(r),401(r),437(r) 17. BD ( 1) C 8 - H 21 1.97887 -0.48265 434(r),432(r),402(r),431(r) 401(r),435(r),413(v),421(v) 53(r),399(r),68(r),61(r) 425(r),52(r),56(r),49(r) 428(r),403(r),66(r),60(r) 426(r),407(r),55(r),63(r) 420(g),136(v),58(r),416(g) 145(v),140(v),429(r),437(r) 207(v),206(v),438(r) 18. BD ( 1) C 9 - C 10 1.96079 -0.65789 438(r),419(g),423(g),422(g) 425(g),420(v),426(v),429(v) 343(v),277(v),435(v),250(v) 251(v),186(v),437(r),255(v) 185(v),191(v),249(g) 19. BD ( 1) C 9 - C 16 1.97295 -0.67320 419(g),421(g),423(v),432(g) 416(v),185(v),321(v),434(v) 228(v),322(v),436(r) 20. BD ( 1) C 10 - C 11 1.97393 -0.69421 437(r),438(r),414(g),421(g) 411(v),425(g),115(v),422(v) 427(v),277(v),206(v),426(g) 118(v) 21. BD ( 2) C 10 - C 11 1.62054 -0.24887 47(v),48(v),437(r),438(r) 428(v),280(v),120(v) 22. BD ( 1) C 10 - C 13 1.97355 -0.66063 432(r),434(r),402(r),419(v) 423(g),427(g),421(g),435(r) 401(r),436(r),414(v),299(v) 300(v),250(v),53(r),206(v) 68(r),426(v),61(r),399(r) 403(r),52(r),66(r),56(r) 49(r),60(r),428(g),55(r) 63(r) 23. BD ( 1) C 11 - H 12 1.97886 -0.48077 438(r),432(r),434(r),402(r) 431(r),401(r),435(r),437(r) 421(v),413(v),61(r),399(r) 68(r),425(v),403(r),53(r) 66(r),428(r),60(r),56(r) 52(r),49(r),407(r),63(r) 55(r),423(g),58(r),426(g) 414(g),228(v),182(r),114(v) 420(r),429(r),118(v),229(v) 24. BD ( 1) C 13 - C 14 1.97978 -0.71235 436(r),425(g),432(v),430(g) 423(v),229(v),402(r),435(r) 322(v),321(v),401(r),228(v) 25. BD ( 2) C 13 - C 14 1.77419 -0.24311 437(r),424(v),432(v),434(v) 431(g),402(r),438(r),435(r) 433(v),401(r),403(r),61(r) 428(g),53(r),323(v),399(r) 68(r),66(r),56(r),52(r) 49(r),429(g),425(g),407(r) 426(r),60(r),63(r),231(v) 55(r),58(r),420(r) 26. BD ( 1) C 13 - H 20 1.97794 -0.51445 438(r),430(v),421(v),228(v) 431(v),299(v),427(g),432(r) 434(r),425(g),233(v) 27. BD ( 1) C 14 - C 15 1.97740 -0.67526 436(r),432(g),435(v),427(g) 344(v),278(v),429(v),402(r) 401(r),277(v),343(v) 28. BD ( 1) C 14 - H 19 1.97905 -0.51658 425(v),432(v),277(v),321(v) 427(g) 29. BD ( 1) C 15 - C 16 1.97853 -0.71625 422(g),419(v),430(g),431(v) 300(v),299(v),207(v),206(v) 434(g),435(g) 30. BD ( 2) C 15 - C 16 1.77419 -0.26136 48(v),428(v),301(v),209(v) 31. BD ( 1) C 15 - H 18 1.97955 -0.51477 422(v),432(g),427(v),431(v) 343(v),299(v),402(r),346(v) 434(g),438(r) 32. BD ( 1) C 16 - H 17 1.97869 -0.51516 421(v),430(v),321(v),434(v) 206(v),422(g),435(g),438(r) 437(r) 33. CR ( 1) C 1 1.99915 -10.03227 402(v),403(v),432(r),434(r) 401(v),399(v),435(r),431(r) 55(g),68(g),66(g),182(r) 425(r),56(g),426(r),63(g) 60(g),429(r),159(v),428(r) 147(r),146(r),420(r),70(g) 72(v),174(v),164(v),168(v) 49(g),135(r),394(r),150(r) 61(g),103(r),400(v),145(r) 398(r),396(r),165(v),170(v) 58(g),198(r),79(v),96(r) 408(v),167(v),184(r),53(g) 84(v),120(r),415(v),160(v) 419(r),59(g),138(r),69(g) 108(r),183(r),177(v),391(r) 438(r),437(r) 34. CR ( 1) C 2 1.99917 -10.03150 94(v),50(v),411(v),405(v) 408(g) 35. CR ( 1) C 3 1.99888 -10.03043 72(v),114(v),414(v),404(v) 115(v),413(v),408(g),438(r) 36. CR ( 1) C 4 1.99899 -10.03524 137(v),438(r),251(v),94(v) 437(r),423(v),416(v),415(v) 408(v) 37. CR ( 1) C 5 1.99899 -10.03606 115(v),437(r),159(v),186(v) 438(r),419(v),414(v),411(v) 405(v) 38. CR ( 1) C 6 1.99907 -10.02957 50(v),136(v),416(v),404(v) 413(v),436(r) 39. CR ( 1) C 8 1.99886 -10.02438 206(v),136(v),422(v),415(v) 413(v),421(v),137(v),210(v) 438(r) 40. CR ( 1) C 9 1.99900 -10.02791 437(r),438(r),229(v),186(v) 435(v),344(v),416(v),423(v) 420(v) 41. CR ( 1) C 10 1.99898 -10.03615 207(v),437(r),278(v),251(v) 414(v),438(r),422(v),419(v) 427(v) 42. CR ( 1) C 11 1.99898 -10.02684 228(v),114(v),425(v),411(v) 413(v),421(v),118(v),232(v) 436(r) 43. CR ( 1) C 13 1.99907 -10.02562 300(v),430(v),423(v),229(v) 228(v),421(v),438(r) 44. CR ( 1) C 14 1.99915 -9.99581 400(r),435(r),437(r),403(r) 429(v),322(v),278(v),425(v) 53(r),438(r) 45. CR ( 1) C 15 1.99917 -10.03140 344(v),300(v),422(v),427(v) 438(r) 46. CR ( 1) C 16 1.99888 -10.03151 322(v),206(v),419(v),430(v) 421(v) 47. LP ( 1) C 4 1.00188 -0.10436 48(r),424(v),417(v),409(v) 95(v),252(v),254(v),117(g) 139(v),406(r),438(r),437(r) 48. LP*( 1) C 9 1.00188 -0.10434 47(r),417(v),424(v),433(v) 345(v),187(v),188(v),209(g) 231(v) 49. RY*( 1) C 1 0.00618 1.28634 50. RY*( 2) C 1 0.00210 1.38765 51. RY*( 3) C 1 0.00125 0.56835 52. RY*( 4) C 1 0.00067 1.64059 53. RY*( 5) C 1 0.00051 1.87756 54. RY*( 6) C 1 0.00029 2.95013 55. RY*( 7) C 1 0.00016 3.06842 56. RY*( 8) C 1 0.00011 2.04958 57. RY*( 9) C 1 0.00004 1.05922 58. RY*( 10) C 1 0.00005 2.91616 59. RY*( 11) C 1 0.00001 2.06126 60. RY*( 12) C 1 0.00001 3.57511 61. RY*( 13) C 1 0.00002 1.95691 62. RY*( 14) C 1 0.00001 2.82634 63. RY*( 15) C 1 0.00001 2.63056 64. RY*( 16) C 1 0.00000 2.06705 65. RY*( 17) C 1 0.00000 0.38349 66. RY*( 18) C 1 0.00001 2.73671 67. RY*( 19) C 1 0.00000 2.74590 68. RY*( 20) C 1 0.00001 3.59206 69. RY*( 21) C 1 0.00000 2.61962 70. RY*( 22) C 1 0.00000 17.20117 71. RY*( 1) C 2 0.00670 1.21262 72. RY*( 2) C 2 0.00190 1.28674 73. RY*( 3) C 2 0.00125 0.57255 74. RY*( 4) C 2 0.00061 1.52822 75. RY*( 5) C 2 0.00051 1.81053 76. RY*( 6) C 2 0.00029 2.94618 77. RY*( 7) C 2 0.00015 2.55569 78. RY*( 8) C 2 0.00011 2.08769 79. RY*( 9) C 2 0.00005 2.54342 80. RY*( 10) C 2 0.00006 3.28852 81. RY*( 11) C 2 0.00004 1.04970 82. RY*( 12) C 2 0.00001 2.66839 83. RY*( 13) C 2 0.00001 3.67222 84. RY*( 14) C 2 0.00001 2.44608 85. RY*( 15) C 2 0.00000 3.01873 86. RY*( 16) C 2 0.00000 1.98707 87. RY*( 17) C 2 0.00000 0.38723 88. RY*( 18) C 2 0.00000 2.73810 89. RY*( 19) C 2 0.00000 1.27009 90. RY*( 20) C 2 0.00001 3.43616 91. RY*( 21) C 2 0.00000 2.68824 92. RY*( 22) C 2 0.00000 17.31755 93. RY*( 1) C 3 0.00640 1.25371 94. RY*( 2) C 3 0.00234 1.16856 95. RY*( 3) C 3 0.00085 0.54425 96. RY*( 4) C 3 0.00072 1.98656 97. RY*( 5) C 3 0.00043 2.12068 98. RY*( 6) C 3 0.00035 1.80774 99. RY*( 7) C 3 0.00022 1.15691 100. RY*( 8) C 3 0.00018 3.28681 101. RY*( 9) C 3 0.00007 1.37906 102. RY*( 10) C 3 0.00006 5.05049 103. RY*( 11) C 3 0.00004 3.57142 104. RY*( 12) C 3 0.00004 2.29364 105. RY*( 13) C 3 0.00002 1.81560 106. RY*( 14) C 3 0.00003 2.78268 107. RY*( 15) C 3 0.00000 3.27818 108. RY*( 16) C 3 0.00001 2.28798 109. RY*( 17) C 3 0.00000 0.50681 110. RY*( 18) C 3 0.00000 2.83044 111. RY*( 19) C 3 0.00000 3.37628 112. RY*( 20) C 3 0.00000 16.52265 113. RY*( 21) C 3 0.00001 2.96642 114. RY*( 1) C 4 0.00665 1.33364 115. RY*( 2) C 4 0.00423 1.32291 116. RY*( 3) C 4 0.00092 2.50091 117. RY*( 4) C 4 0.00073 1.10856 118. RY*( 5) C 4 0.00073 1.55398 119. RY*( 6) C 4 0.00049 3.31535 120. RY*( 7) C 4 0.00041 1.81102 121. RY*( 8) C 4 0.00028 2.93009 122. RY*( 9) C 4 0.00022 3.23965 123. RY*( 10) C 4 0.00011 2.94157 124. RY*( 11) C 4 0.00011 2.31965 125. RY*( 12) C 4 0.00009 3.32798 126. RY*( 13) C 4 0.00006 2.95004 127. RY*( 14) C 4 0.00006 2.97184 128. RY*( 15) C 4 0.00002 2.11393 129. RY*( 16) C 4 0.00002 3.26223 130. RY*( 17) C 4 0.00000 16.11842 131. RY*( 18) C 4 0.00000 0.65511 132. RY*( 19) C 4 0.00000 2.73633 133. RY*( 20) C 4 0.00000 3.81162 134. RY*( 21) C 4 0.00000 1.56370 135. RY*( 22) C 4 0.00001 2.05640 136. RY*( 1) C 5 0.00552 1.37102 137. RY*( 2) C 5 0.00453 1.31956 138. RY*( 3) C 5 0.00083 2.47815 139. RY*( 4) C 5 0.00077 1.33331 140. RY*( 5) C 5 0.00067 3.27558 141. RY*( 6) C 5 0.00057 1.47780 142. RY*( 7) C 5 0.00044 1.60164 143. RY*( 8) C 5 0.00030 2.94085 144. RY*( 9) C 5 0.00021 3.61073 145. RY*( 10) C 5 0.00013 3.25275 146. RY*( 11) C 5 0.00011 2.30073 147. RY*( 12) C 5 0.00009 2.95946 148. RY*( 13) C 5 0.00007 2.73757 149. RY*( 14) C 5 0.00005 2.23584 150. RY*( 15) C 5 0.00005 2.43499 151. RY*( 16) C 5 0.00003 1.74100 152. RY*( 17) C 5 0.00001 1.58825 153. RY*( 18) C 5 0.00000 0.51618 154. RY*( 19) C 5 0.00000 2.87614 155. RY*( 20) C 5 0.00000 3.57768 156. RY*( 21) C 5 0.00000 1.56194 157. RY*( 22) C 5 0.00000 18.99160 158. RY*( 1) C 6 0.00622 1.26929 159. RY*( 2) C 6 0.00228 1.17787 160. RY*( 3) C 6 0.00101 1.53936 161. RY*( 4) C 6 0.00085 0.54805 162. RY*( 5) C 6 0.00052 2.13055 163. RY*( 6) C 6 0.00043 2.12615 164. RY*( 7) C 6 0.00022 1.96931 165. RY*( 8) C 6 0.00015 2.51977 166. RY*( 9) C 6 0.00007 1.39623 167. RY*( 10) C 6 0.00007 4.39717 168. RY*( 11) C 6 0.00005 1.98498 169. RY*( 12) C 6 0.00002 1.81674 170. RY*( 13) C 6 0.00001 2.70642 171. RY*( 14) C 6 0.00002 3.38399 172. RY*( 15) C 6 0.00000 0.62020 173. RY*( 16) C 6 0.00000 3.16330 174. RY*( 17) C 6 0.00000 2.91418 175. RY*( 18) C 6 0.00000 2.83173 176. RY*( 19) C 6 0.00001 3.45001 177. RY*( 20) C 6 0.00000 3.56053 178. RY*( 21) C 6 0.00000 14.96121 179. RY*( 22) C 6 0.00001 2.75283 180. RY*( 1) H 7 0.00069 1.37536 181. RY*( 2) H 7 0.00021 1.95848 182. RY*( 3) H 7 0.00016 2.10401 183. RY*( 4) H 7 0.00006 2.57260 184. RY*( 5) H 7 0.00003 2.64446 185. RY*( 1) C 8 0.00621 1.44702 186. RY*( 2) C 8 0.00275 1.05607 187. RY*( 3) C 8 0.00088 0.59382 188. RY*( 4) C 8 0.00058 1.93521 189. RY*( 5) C 8 0.00053 1.07852 190. RY*( 6) C 8 0.00030 3.11192 191. RY*( 7) C 8 0.00027 2.31362 192. RY*( 8) C 8 0.00022 2.04207 193. RY*( 9) C 8 0.00013 0.93040 194. RY*( 10) C 8 0.00010 3.76067 195. RY*( 11) C 8 0.00008 1.60515 196. RY*( 12) C 8 0.00004 2.50896 197. RY*( 13) C 8 0.00003 2.58047 198. RY*( 14) C 8 0.00001 1.38203 199. RY*( 15) C 8 0.00002 3.30090 200. RY*( 16) C 8 0.00000 0.54267 201. RY*( 17) C 8 0.00001 19.19717 202. RY*( 18) C 8 0.00001 3.50016 203. RY*( 19) C 8 0.00001 3.62398 204. RY*( 20) C 8 0.00000 3.27862 205. RY*( 21) C 8 0.00000 2.77193 206. RY*( 1) C 9 0.00660 1.30233 207. RY*( 2) C 9 0.00411 1.35759 208. RY*( 3) C 9 0.00097 2.11204 209. RY*( 4) C 9 0.00073 1.11154 210. RY*( 5) C 9 0.00064 1.72228 211. RY*( 6) C 9 0.00049 3.16654 212. RY*( 7) C 9 0.00041 1.79565 213. RY*( 8) C 9 0.00028 2.93008 214. RY*( 9) C 9 0.00023 3.35873 215. RY*( 10) C 9 0.00012 2.96044 216. RY*( 11) C 9 0.00011 2.30990 217. RY*( 12) C 9 0.00009 3.16204 218. RY*( 13) C 9 0.00009 3.24379 219. RY*( 14) C 9 0.00006 2.97531 220. RY*( 15) C 9 0.00003 0.97002 221. RY*( 16) C 9 0.00001 3.40224 222. RY*( 17) C 9 0.00000 0.63097 223. RY*( 18) C 9 0.00001 4.41490 224. RY*( 19) C 9 0.00000 2.75943 225. RY*( 20) C 9 0.00000 3.61845 226. RY*( 21) C 9 0.00000 1.56237 227. RY*( 22) C 9 0.00000 15.02481 228. RY*( 1) C 10 0.00578 1.59904 229. RY*( 2) C 10 0.00478 1.34312 230. RY*( 3) C 10 0.00083 2.88478 231. RY*( 4) C 10 0.00077 1.33287 232. RY*( 5) C 10 0.00063 1.39087 233. RY*( 6) C 10 0.00057 3.28918 234. RY*( 7) C 10 0.00044 1.60061 235. RY*( 8) C 10 0.00030 2.93927 236. RY*( 9) C 10 0.00018 3.05918 237. RY*( 10) C 10 0.00011 2.27103 238. RY*( 11) C 10 0.00010 2.52057 239. RY*( 12) C 10 0.00009 3.55954 240. RY*( 13) C 10 0.00007 2.47444 241. RY*( 14) C 10 0.00005 3.19317 242. RY*( 15) C 10 0.00005 3.09974 243. RY*( 16) C 10 0.00002 2.39803 244. RY*( 17) C 10 0.00001 4.19838 245. RY*( 18) C 10 0.00000 0.51122 246. RY*( 19) C 10 0.00000 1.56102 247. RY*( 20) C 10 0.00000 3.62464 248. RY*( 21) C 10 0.00000 2.87967 249. RY*( 22) C 10 0.00000 14.47561 250. RY*( 1) C 11 0.00573 1.22979 251. RY*( 2) C 11 0.00276 1.05578 252. RY*( 3) C 11 0.00088 0.59381 253. RY*( 4) C 11 0.00085 2.47918 254. RY*( 5) C 11 0.00058 1.93511 255. RY*( 6) C 11 0.00031 2.65136 256. RY*( 7) C 11 0.00029 2.40677 257. RY*( 8) C 11 0.00021 2.51301 258. RY*( 9) C 11 0.00013 0.93037 259. RY*( 10) C 11 0.00010 2.14244 260. RY*( 11) C 11 0.00005 2.22305 261. RY*( 12) C 11 0.00004 2.43589 262. RY*( 13) C 11 0.00002 3.37860 263. RY*( 14) C 11 0.00003 2.58178 264. RY*( 15) C 11 0.00001 8.71187 265. RY*( 16) C 11 0.00001 1.62598 266. RY*( 17) C 11 0.00000 0.55514 267. RY*( 18) C 11 0.00000 2.78877 268. RY*( 19) C 11 0.00000 11.62146 269. RY*( 20) C 11 0.00001 3.52411 270. RY*( 21) C 11 0.00000 3.24862 271. RY*( 22) C 11 0.00001 3.54565 272. RY*( 1) H 12 0.00212 0.46988 273. RY*( 2) H 12 0.00020 2.40016 274. RY*( 3) H 12 0.00021 1.97853 275. RY*( 4) H 12 0.00006 2.92318 276. RY*( 5) H 12 0.00005 2.66026 277. RY*( 1) C 13 0.00637 1.32038 278. RY*( 2) C 13 0.00229 1.17757 279. RY*( 3) C 13 0.00101 1.60807 280. RY*( 4) C 13 0.00085 0.54429 281. RY*( 5) C 13 0.00053 2.07628 282. RY*( 6) C 13 0.00043 2.11884 283. RY*( 7) C 13 0.00025 1.83797 284. RY*( 8) C 13 0.00017 2.30877 285. RY*( 9) C 13 0.00007 1.37930 286. RY*( 10) C 13 0.00007 4.25589 287. RY*( 11) C 13 0.00005 2.13524 288. RY*( 12) C 13 0.00002 1.81559 289. RY*( 13) C 13 0.00001 15.74619 290. RY*( 14) C 13 0.00001 2.23424 291. RY*( 15) C 13 0.00001 3.79469 292. RY*( 16) C 13 0.00000 3.17735 293. RY*( 17) C 13 0.00001 2.25933 294. RY*( 18) C 13 0.00000 0.60709 295. RY*( 19) C 13 0.00000 2.83047 296. RY*( 20) C 13 0.00001 3.46857 297. RY*( 21) C 13 0.00001 3.04493 298. RY*( 22) C 13 0.00000 3.22822 299. RY*( 1) C 14 0.00616 1.24798 300. RY*( 2) C 14 0.00211 1.38334 301. RY*( 3) C 14 0.00125 0.57047 302. RY*( 4) C 14 0.00067 1.63708 303. RY*( 5) C 14 0.00049 1.87318 304. RY*( 6) C 14 0.00029 2.94473 305. RY*( 7) C 14 0.00016 2.80535 306. RY*( 8) C 14 0.00010 2.03260 307. RY*( 9) C 14 0.00004 1.04996 308. RY*( 10) C 14 0.00005 2.88338 309. RY*( 11) C 14 0.00003 2.30196 310. RY*( 12) C 14 0.00001 2.10815 311. RY*( 13) C 14 0.00001 1.66247 312. RY*( 14) C 14 0.00001 2.42226 313. RY*( 15) C 14 0.00000 0.38456 314. RY*( 16) C 14 0.00000 2.06203 315. RY*( 17) C 14 0.00000 2.73655 316. RY*( 18) C 14 0.00001 2.64361 317. RY*( 19) C 14 0.00000 2.61465 318. RY*( 20) C 14 0.00001 3.11975 319. RY*( 21) C 14 0.00000 19.26995 320. RY*( 22) C 14 0.00000 2.32083 321. RY*( 1) C 15 0.00670 1.19960 322. RY*( 2) C 15 0.00190 1.29186 323. RY*( 3) C 15 0.00125 0.57052 324. RY*( 4) C 15 0.00060 1.53128 325. RY*( 5) C 15 0.00051 1.82333 326. RY*( 6) C 15 0.00029 2.94473 327. RY*( 7) C 15 0.00015 2.56704 328. RY*( 8) C 15 0.00012 1.89557 329. RY*( 9) C 15 0.00006 3.28518 330. RY*( 10) C 15 0.00005 2.61873 331. RY*( 11) C 15 0.00004 1.04996 332. RY*( 12) C 15 0.00001 3.02654 333. RY*( 13) C 15 0.00001 2.41743 334. RY*( 14) C 15 0.00001 2.27836 335. RY*( 15) C 15 0.00000 3.22270 336. RY*( 16) C 15 0.00000 1.99056 337. RY*( 17) C 15 0.00000 0.38623 338. RY*( 18) C 15 0.00000 2.73765 339. RY*( 19) C 15 0.00000 17.85889 340. RY*( 20) C 15 0.00001 3.47463 341. RY*( 21) C 15 0.00000 2.68382 342. RY*( 22) C 15 0.00000 1.59467 343. RY*( 1) C 16 0.00628 1.24276 344. RY*( 2) C 16 0.00234 1.18548 345. RY*( 3) C 16 0.00085 0.54408 346. RY*( 4) C 16 0.00076 1.87840 347. RY*( 5) C 16 0.00043 2.11885 348. RY*( 6) C 16 0.00035 1.69660 349. RY*( 7) C 16 0.00020 1.44796 350. RY*( 8) C 16 0.00017 2.09484 351. RY*( 9) C 16 0.00009 5.69029 352. RY*( 10) C 16 0.00007 1.37910 353. RY*( 11) C 16 0.00004 2.29942 354. RY*( 12) C 16 0.00002 1.81558 355. RY*( 13) C 16 0.00003 3.35435 356. RY*( 14) C 16 0.00002 2.51765 357. RY*( 15) C 16 0.00000 3.27625 358. RY*( 16) C 16 0.00001 2.15379 359. RY*( 17) C 16 0.00000 0.51020 360. RY*( 18) C 16 0.00000 2.82782 361. RY*( 19) C 16 0.00000 3.37071 362. RY*( 20) C 16 0.00000 17.53676 363. RY*( 21) C 16 0.00001 2.94227 364. RY*( 1) H 17 0.00075 1.53128 365. RY*( 2) H 17 0.00021 1.94843 366. RY*( 3) H 17 0.00014 1.93199 367. RY*( 4) H 17 0.00006 2.60300 368. RY*( 5) H 17 0.00004 2.61589 369. RY*( 1) H 18 0.00054 1.09089 370. RY*( 2) H 18 0.00021 1.91616 371. RY*( 3) H 18 0.00015 2.07219 372. RY*( 4) H 18 0.00005 2.60628 373. RY*( 5) H 18 0.00003 2.70327 374. RY*( 1) H 19 0.00055 1.15291 375. RY*( 2) H 19 0.00021 1.91618 376. RY*( 3) H 19 0.00016 2.13312 377. RY*( 4) H 19 0.00005 2.67098 378. RY*( 5) H 19 0.00005 2.57724 379. RY*( 1) H 20 0.00070 1.42308 380. RY*( 2) H 20 0.00021 1.94843 381. RY*( 3) H 20 0.00016 1.97814 382. RY*( 4) H 20 0.00007 2.60220 383. RY*( 5) H 20 0.00003 2.60993 384. RY*( 1) H 21 0.00211 0.78044 385. RY*( 2) H 21 0.00025 2.44971 386. RY*( 3) H 21 0.00021 1.97845 387. RY*( 4) H 21 0.00005 2.65867 388. RY*( 5) H 21 0.00006 2.91607 389. RY*( 1) H 22 0.00075 1.55481 390. RY*( 2) H 22 0.00021 1.94895 391. RY*( 3) H 22 0.00014 1.89691 392. RY*( 4) H 22 0.00007 2.61493 393. RY*( 5) H 22 0.00004 2.61525 394. RY*( 1) H 23 0.00054 1.10494 395. RY*( 2) H 23 0.00021 1.92500 396. RY*( 3) H 23 0.00015 2.09169 397. RY*( 4) H 23 0.00005 2.63982 398. RY*( 5) H 23 0.00003 2.71877 399. RY*( 1) H 24 0.00055 1.22630 400. RY*( 2) H 24 0.00021 1.72048 401. RY*( 3) H 24 0.00016 2.62809 402. RY*( 4) H 24 0.00004 1.65477 403. RY*( 5) H 24 0.00004 1.61427 404. BD*( 1) C 1 - C 2 0.01776 0.53099 405. BD*( 1) C 1 - C 6 0.01330 0.60905 406. BD*( 2) C 1 - C 6 0.22241 0.03765 409(v),417(v),161(g),51(g) 407. BD*( 1) C 1 - H 24 0.01372 0.44186 408. BD*( 1) C 2 - C 3 0.01420 0.60183 409. BD*( 2) C 2 - C 3 0.22241 0.03777 406(v),47(v),417(r),95(g) 73(g) 410. BD*( 1) C 2 - H 23 0.01388 0.43280 411. BD*( 1) C 3 - C 4 0.02309 0.51583 412. BD*( 1) C 3 - H 22 0.01464 0.43282 413. BD*( 1) C 4 - C 5 0.03566 0.52148 414. BD*( 1) C 4 - C 11 0.01951 0.57194 415. BD*( 1) C 5 - C 6 0.02280 0.52888 416. BD*( 1) C 5 - C 8 0.02008 0.55880 417. BD*( 2) C 5 - C 8 0.37265 0.03555 406(v),424(r),48(v),47(v) 409(r),187(g),142(g),161(v) 418. BD*( 1) C 6 - H 7 0.01457 0.42975 419. BD*( 1) C 8 - C 9 0.01998 0.56384 420. BD*( 1) C 8 - H 21 0.01534 0.44759 421. BD*( 1) C 9 - C 10 0.03564 0.52237 422. BD*( 1) C 9 - C 16 0.02303 0.52585 423. BD*( 1) C 10 - C 11 0.01948 0.57580 424. BD*( 2) C 10 - C 11 0.37265 0.03413 417(r),428(v),47(v),48(v) 252(g),234(g),280(v) 425. BD*( 1) C 10 - C 13 0.02276 0.59305 426. BD*( 1) C 11 - H 12 0.01536 0.47245 427. BD*( 1) C 13 - C 14 0.01332 0.64631 428. BD*( 2) C 13 - C 14 0.22241 0.06878 424(v),434(v),432(v),402(r) 431(g),433(v),280(g),301(g) 401(r),426(r),425(g),438(r) 429. BD*( 1) C 13 - H 20 0.01455 0.53633 430. BD*( 1) C 14 - C 15 0.01776 0.53195 431. BD*( 1) C 14 - H 19 0.01372 0.70173 432. BD*( 1) C 15 - C 16 0.01421 1.33123 433. BD*( 2) C 15 - C 16 0.22241 0.70005 427(v),57(r),437(r),51(r) 400(r),345(g),323(g),65(r) 438(r),73(r),81(r),161(r) 48(v),301(v),428(v),359(g) 64(r),181(r),395(r),131(r) 421(v) 434. BD*( 1) C 15 - H 18 0.01389 1.18690 435. BD*( 1) C 16 - H 17 0.01463 1.31959 ------------------------------- Total Lewis 90.69481 ( 96.4838%) Valence non-Lewis 3.11374 ( 3.3125%) Rydberg non-Lewis 0.19145 ( 0.2037%) ------------------------------- Total unit 1 94.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C14H10\ESSELMAN\18-Jan-20 25\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C14H10 ant hracene\\0,1\C\C,1,1.42236\C,2,1.364512981,1,120.4526582\C,3,1.4265990 22,2,120.9775896,1,0.,0\C,4,1.441022,3,118.5697521,2,0.,0\C,1,1.364512 981,2,120.4526582,3,0.,0\H,6,1.084446292,1,120.4106023,2,180.,0\C,5,1. 395902663,6,122.3253554,1,180.,0\C,8,1.395902663,5,121.7902151,6,180., 0\C,9,1.441022,8,119.1048925,5,0.,0\C,10,1.395902663,9,119.1048925,8,0 .,0\H,11,1.085311,10,119.1048925,9,180.,0\C,10,1.426599022,9,118.56975 21,8,180.,0\C,13,1.364512981,10,120.9775896,9,0.,0\C,14,1.42236,13,120 .4526582,10,0.,0\C,9,1.426599022,8,122.3253554,5,180.,0\H,16,1.0844462 92,9,118.6118081,8,0.,0\H,15,1.08354089,16,120.0737705,9,180.,0\H,14,1 .08354089,15,119.4735713,16,180.,0\H,13,1.084446292,14,120.4106023,15, 180.,0\H,8,1.085311,5,119.1048925,6,0.,0\H,3,1.084446292,4,118.6118081 ,5,180.,0\H,2,1.08354089,1,119.4735713,6,180.,0\H,1,1.08354089,2,119.4 735713,3,180.,0\\Version=ES64L-G16RevC.01\State=1-AG\HF=-539.6757197\R MSD=7.700e-09\Dipole=0.,0.,0.\Quadrupole=4.2263984,-8.1954731,3.969074 7,0.,0.,0.\PG=D02H [C2"(H1C1.C1H1),SG(C12H8)]\\@ The archive entry for this job was punched. IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 3 minutes 4.4 seconds. Elapsed time: 0 days 0 hours 3 minutes 5.6 seconds. File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 18 15:36:28 2025.