Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/372704/Gau-2350923.inp" -scrdir="/scratch/webmo-1704971/372704/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2350926. 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 26-Mar-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------ C19H15(+1) trityl cation ------------------------ Symbolic Z-matrix: Charge = 1 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 4 A6 3 D5 0 C 8 B8 5 A7 4 D6 0 C 9 B9 8 A8 5 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 9 B13 10 A12 11 D11 0 H 14 B14 9 A13 10 D12 0 H 13 B15 14 A14 9 D13 0 H 12 B16 13 A15 14 D14 0 H 11 B17 10 A16 9 D15 0 H 10 B18 9 A17 14 D16 0 C 8 B19 5 A18 4 D17 0 C 20 B20 8 A19 5 D18 0 C 21 B21 20 A20 8 D19 0 C 22 B22 21 A21 20 D20 0 C 23 B23 22 A22 21 D21 0 C 20 B24 21 A23 22 D22 0 H 25 B25 20 A24 21 D23 0 H 24 B26 25 A25 20 D24 0 H 23 B27 24 A26 25 D25 0 H 22 B28 21 A27 20 D26 0 H 21 B29 20 A28 25 D27 0 H 4 B30 3 A29 2 D28 0 H 3 B31 2 A30 1 D29 0 H 2 B32 1 A31 6 D30 0 H 1 B33 2 A32 3 D31 0 Variables: B1 1.39485 B2 1.39485 B3 1.38237 B4 1.41486 B5 1.38238 B6 1.08166 B7 1.44554 B8 1.44551 B9 1.41489 B10 1.38235 B11 1.39485 B12 1.39485 B13 1.4149 B14 1.08166 B15 1.08251 B16 1.08323 B17 1.08251 B18 1.08166 B19 1.44553 B20 1.4149 B21 1.38235 B22 1.39485 B23 1.39485 B24 1.41489 B25 1.08166 B26 1.0825 B27 1.08323 B28 1.08251 B29 1.08166 B30 1.08165 B31 1.08251 B32 1.08323 B33 1.08251 A1 120.41266 A2 120.01613 A3 120.50087 A4 120.0162 A5 119.84595 A6 120.73859 A7 119.99792 A8 120.74521 A9 120.50338 A10 120.0169 A11 120.41169 A12 118.51373 A13 119.56248 A14 119.90689 A15 119.79457 A16 119.90627 A17 119.5635 A18 119.99676 A19 120.74556 A20 120.50453 A21 120.01607 A22 120.41123 A23 118.51291 A24 119.56059 A25 119.90597 A26 119.7945 A27 119.90685 A28 119.56231 A29 119.84438 A30 120.07667 A31 119.79346 A32 120.07713 D1 -0.88395 D2 1.75459 D3 -0.87875 D4 178.28372 D5 179.11205 D6 -145.76638 D7 -145.79748 D8 179.13359 D9 1.74306 D10 -0.88431 D11 -0.8586 D12 -177.42904 D13 -177.90928 D14 179.12031 D15 -177.92564 D16 -177.40042 D17 34.2306 D18 34.21319 D19 179.11036 D20 1.75778 D21 -0.87968 D22 -0.89033 D23 -177.41097 D24 -177.92258 D25 179.125 D26 -177.91454 D27 -177.41779 D28 178.27273 D29 178.78422 D30 179.11805 D31 178.79253 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 1.394850 3 6 0 1.202919 0.000000 2.100955 4 6 0 2.405153 -0.018466 1.418873 5 6 0 2.428608 -0.000141 0.004330 6 6 0 1.196837 0.018357 -0.691527 7 1 0 1.194264 -0.009785 -1.772818 8 6 0 3.683106 -0.000062 -0.713879 9 6 0 3.801360 0.719727 -1.961846 10 6 0 4.625609 0.231575 -3.003112 11 6 0 4.721138 0.914592 -4.201132 12 6 0 4.030526 2.113532 -4.377803 13 6 0 3.226249 2.622008 -3.357900 14 6 0 3.095279 1.928149 -2.169497 15 1 0 2.493273 2.338614 -1.370066 16 1 0 2.708169 3.562760 -3.493543 17 1 0 4.119270 2.653038 -5.312918 18 1 0 5.328176 0.514901 -5.003360 19 1 0 5.139840 -0.711893 -2.878921 20 6 0 4.819261 -0.719735 -0.183997 21 6 0 4.641109 -1.928383 0.529698 22 6 0 5.732362 -2.622052 1.018458 23 6 0 7.018969 -2.113151 0.841591 24 6 0 7.216026 -0.914062 0.156792 25 6 0 6.134422 -0.231240 -0.367432 26 1 0 6.287441 0.712320 -0.873659 27 1 0 8.215087 -0.514096 0.039658 28 1 0 7.870391 -2.652471 1.238579 29 1 0 5.587204 -3.562933 1.533718 30 1 0 3.647030 -2.339206 0.643798 31 1 0 3.336338 0.009857 1.968478 32 1 0 1.196678 0.019876 3.183260 33 1 0 -0.940048 0.000052 1.933078 34 1 0 -0.936541 -0.019740 -0.542515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394850 0.000000 3 C 2.420956 1.394848 0.000000 4 C 2.792544 2.405344 1.382369 0.000000 5 C 2.428612 2.798515 2.428612 1.414856 0.000000 6 C 1.382376 2.405352 2.792549 2.432112 1.414857 7 H 2.137580 3.385333 3.873796 3.413681 2.163782 8 C 3.751652 4.244055 3.751615 2.486389 1.445540 9 C 4.337878 5.122085 4.876091 3.731432 2.503698 10 C 5.519834 6.386858 6.149792 4.954482 3.731650 11 C 6.385541 7.378389 7.275345 6.149702 4.876303 12 C 6.314849 7.350897 7.378123 6.386604 5.122191 13 C 5.344072 6.314447 6.384974 5.519408 4.337797 14 C 4.243256 5.099321 5.053271 4.140287 2.981320 15 H 3.682745 4.396622 4.379740 3.652639 2.713470 16 H 5.677348 6.627505 6.801283 6.086775 5.000753 17 H 7.227316 8.306693 8.396978 7.442590 6.178254 18 H 7.327223 8.342162 8.231292 7.076271 5.809450 19 H 5.934049 6.722341 6.387903 5.141049 4.021257 20 C 4.876182 5.122114 4.337852 2.981424 2.503698 21 C 5.053626 5.099710 4.243661 3.072119 2.981491 22 C 6.385326 6.314808 5.344419 4.243739 4.337934 23 C 7.378320 7.351015 6.314890 5.099829 5.122229 24 C 7.275378 7.378301 6.385353 5.053656 4.876255 25 C 6.149765 6.386724 5.519613 4.140484 3.731577 26 H 6.387691 6.722013 5.933641 4.567485 4.021077 27 H 8.231253 8.341972 7.326919 5.991930 5.809366 28 H 8.397186 8.306809 7.227342 6.069540 6.178286 29 H 6.801737 6.628018 5.677870 4.764650 5.000925 30 H 4.380319 4.397362 3.683595 2.743872 2.713798 31 H 3.873778 3.385306 2.137551 1.081654 2.163782 32 H 3.400820 2.151940 1.082505 2.138912 3.409348 33 H 2.149530 1.083227 2.149533 3.384541 3.881741 34 H 1.082506 2.151947 3.400825 3.874785 3.409347 6 7 8 9 10 6 C 0.000000 7 H 1.081661 0.000000 8 C 2.486438 2.704769 0.000000 9 C 2.981471 2.713828 1.445512 0.000000 10 C 4.140697 3.653219 2.486475 1.414890 0.000000 11 C 5.053837 4.380641 3.751671 2.428655 1.382350 12 C 5.099822 4.397591 4.244093 2.798581 2.405341 13 C 4.243473 3.683447 3.751643 2.428661 2.792536 14 C 3.071772 2.743501 2.486436 1.414904 2.432116 15 H 2.743129 2.713782 2.704753 2.163814 3.413695 16 H 4.764264 4.244511 4.622850 3.409399 3.874777 17 H 6.069549 5.308351 5.327320 3.881809 3.384534 18 H 5.992197 5.272658 4.622888 3.409388 2.138894 19 H 4.567848 4.157402 2.704845 2.163814 1.081659 20 C 3.731531 4.021067 1.445528 2.503781 2.981593 21 C 4.140556 4.567640 2.486498 3.731683 4.140821 22 C 5.519674 5.933759 3.751703 4.876317 5.053821 23 C 6.386783 6.722088 4.244127 5.122252 5.099769 24 C 6.149772 6.387701 3.751665 4.337953 4.243552 25 C 4.954501 5.140944 2.486447 2.981556 3.072055 26 H 5.140916 5.222104 2.704733 2.713818 2.743605 27 H 7.076297 7.268518 4.622868 5.000933 4.764328 28 H 7.442779 7.786075 5.327356 6.178305 6.069453 29 H 6.087091 6.546447 4.622914 5.809422 5.992143 30 H 3.653032 4.157198 2.704844 4.021228 4.567984 31 H 3.413673 4.311167 2.704697 4.020897 5.140826 32 H 3.874787 4.956168 4.622814 5.809155 7.076269 33 H 3.384547 4.276570 5.327281 6.178132 7.442856 34 H 2.138914 2.460503 4.622865 5.000901 6.087299 11 12 13 14 15 11 C 0.000000 12 C 1.394853 0.000000 13 C 2.420951 1.394852 0.000000 14 C 2.792536 2.405342 1.382352 0.000000 15 H 3.873778 3.385306 2.137534 1.081658 0.000000 16 H 3.400812 2.151931 1.082506 2.138903 2.460462 17 H 2.149537 1.083228 2.149545 3.384541 4.276542 18 H 1.082505 2.151937 3.400814 3.874774 4.956151 19 H 2.137523 3.385299 3.873777 3.413698 4.311213 20 C 4.337974 5.122256 4.876330 3.731704 4.021253 21 C 5.519933 6.386975 6.149903 4.954602 5.140969 22 C 6.385495 7.378458 7.275527 6.149926 6.387876 23 C 6.314769 7.351034 7.378495 6.387025 6.722466 24 C 5.344150 6.314767 6.385544 5.519995 5.934272 25 C 4.243531 5.099746 5.053850 4.140868 4.568084 26 H 3.683245 4.397282 4.380555 3.653401 4.157759 27 H 5.677422 6.627891 6.801990 6.087476 6.547093 28 H 7.227183 8.306809 8.397369 7.443034 7.786485 29 H 7.327128 8.342157 8.231375 7.076403 7.268606 30 H 5.934160 6.722382 6.387824 5.140951 5.221954 31 H 6.387512 6.721803 5.933445 4.567362 4.156891 32 H 8.231135 8.341689 7.326461 5.991511 5.271668 33 H 8.397258 8.306662 7.226834 6.068982 5.307290 34 H 6.802042 6.628125 5.677504 4.764127 4.243854 16 17 18 19 20 16 H 0.000000 17 H 2.475667 0.000000 18 H 4.293417 2.475663 0.000000 19 H 4.956152 4.276524 2.460434 0.000000 20 C 5.809438 6.178302 5.000958 2.713936 0.000000 21 C 7.076396 7.442976 6.087399 3.653391 1.414895 22 C 8.231392 8.397319 6.801921 4.380566 2.428675 23 C 8.342203 8.306792 6.627887 4.397370 2.798598 24 C 7.327187 7.227159 5.677419 3.683338 2.428659 25 C 5.992180 6.069409 4.764304 2.743683 1.414893 26 H 5.272570 5.307954 4.244242 2.714120 2.163786 27 H 7.709113 7.446914 5.901281 4.244334 3.409391 28 H 9.363258 9.227212 7.446939 5.308065 3.881827 29 H 9.183556 9.363202 7.709035 5.272566 3.409407 30 H 7.268580 7.786397 6.546951 4.157665 2.163806 31 H 6.546098 7.785764 7.268357 5.222148 2.713764 32 H 7.708200 9.362699 9.183413 7.268704 5.000856 33 H 7.446515 9.227106 9.363219 7.786350 6.178167 34 H 5.901422 7.447262 7.709193 6.546776 5.809284 21 22 23 24 25 21 C 0.000000 22 C 1.382352 0.000000 23 C 2.405334 1.394855 0.000000 24 C 2.792508 2.420941 1.394846 0.000000 25 C 2.432101 2.792548 2.405358 1.382362 0.000000 26 H 3.413668 3.873791 3.385336 2.137573 1.081659 27 H 3.874747 3.400802 2.151923 1.082505 2.138901 28 H 3.384535 2.149545 1.083229 2.149539 3.384555 29 H 2.138903 1.082507 2.151943 3.400809 3.874790 30 H 1.081659 2.137517 3.385290 3.873750 3.413682 31 H 2.743955 3.683805 4.397591 4.380389 3.652927 32 H 4.764579 5.677903 6.628144 6.801786 6.087018 33 H 6.069403 7.227242 8.306800 8.397162 7.442712 34 H 5.991889 7.326863 8.341957 8.231232 7.076291 26 27 28 29 30 26 H 0.000000 27 H 2.460501 0.000000 28 H 4.276575 2.475656 0.000000 29 H 4.956166 4.293413 2.475680 0.000000 30 H 4.311178 4.956123 4.276526 2.460435 0.000000 31 H 4.156948 5.272293 5.308331 4.245025 2.714664 32 H 6.546293 7.708789 7.447259 5.902053 4.244804 33 H 7.785994 9.363007 9.227244 7.447105 5.308075 34 H 7.268527 9.183442 9.362991 7.708709 5.272227 31 32 33 34 31 H 0.000000 32 H 2.460476 0.000000 33 H 4.276544 2.475671 0.000000 34 H 4.956153 4.293436 2.475674 0.000000 Stoichiometry C19H15(1+) Framework group C1[X(C19H15)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.787747 -2.412261 0.695878 2 6 0 2.345252 -3.537162 -0.000111 3 6 0 1.136795 -3.506780 -0.696032 4 6 0 0.360430 -2.363076 -0.683983 5 6 0 0.798757 -1.204774 0.000139 6 6 0 2.036440 -1.251932 0.684052 7 1 0 2.368083 -0.390130 1.247345 8 6 0 -0.000033 0.000017 0.000112 9 6 0 0.643986 1.294136 0.000107 10 6 0 0.065847 2.389789 0.683637 11 6 0 0.694999 3.620611 0.695287 12 6 0 1.890726 3.799669 -0.000262 13 6 0 2.469036 2.737660 -0.695467 14 6 0 1.866744 1.493476 -0.683324 15 1 0 2.302493 0.678992 -1.246104 16 1 0 3.386834 2.887626 -1.249521 17 1 0 2.373263 4.769483 -0.000436 18 1 0 0.261181 4.443284 1.249209 19 1 0 -0.846469 2.246277 1.246727 20 6 0 -1.442791 -0.089441 0.000024 21 6 0 -2.102545 -1.137884 0.683706 22 6 0 -3.483050 -1.208307 0.695686 23 6 0 -4.236039 -0.262406 0.000058 24 6 0 -3.605504 0.769122 -0.695621 25 6 0 -2.226843 0.869511 -0.683786 26 1 0 -1.739358 1.653876 -1.246916 27 1 0 -4.194317 1.488853 -1.249790 28 1 0 -5.317196 -0.329367 0.000046 29 1 0 -3.978550 -1.995186 1.249871 30 1 0 -1.522050 -1.856133 1.246849 31 1 0 -0.562425 -2.332982 -1.247372 32 1 0 0.808082 -4.376421 -1.250550 33 1 0 2.943859 -4.439963 -0.000204 34 1 0 3.716848 -2.448017 1.250236 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3997069 0.3996830 0.2146787 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 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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 **** 26 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 **** 27 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 **** 28 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 **** 29 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 **** 30 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 **** 31 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 **** 32 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 **** 33 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 **** 34 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 641 symmetry adapted cartesian basis functions of A symmetry. There are 603 symmetry adapted basis functions of A symmetry. 603 basis functions, 918 primitive gaussians, 641 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1266.5126074399 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 603 RedAO= T EigKep= 1.12D-06 NBF= 603 NBsUse= 599 1.00D-06 EigRej= 5.76D-07 NBFU= 599 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. 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) = -733.015033623 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0044 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.38659 -10.33815 -10.33814 -10.33811 -10.32503 Alpha occ. eigenvalues -- -10.32502 -10.32502 -10.32501 -10.32500 -10.32499 Alpha occ. eigenvalues -- -10.32129 -10.32128 -10.32127 -10.31187 -10.31187 Alpha occ. eigenvalues -- -10.31186 -10.31185 -10.31184 -10.31184 -1.03567 Alpha occ. eigenvalues -- -1.00251 -1.00251 -0.95661 -0.90186 -0.90186 Alpha occ. eigenvalues -- -0.89187 -0.88857 -0.88857 -0.82468 -0.76547 Alpha occ. eigenvalues -- -0.76546 -0.74384 -0.74338 -0.74337 -0.70512 Alpha occ. eigenvalues -- -0.66839 -0.66838 -0.64309 -0.61591 -0.61591 Alpha occ. eigenvalues -- -0.60310 -0.59402 -0.59402 -0.58006 -0.56819 Alpha occ. eigenvalues -- -0.56690 -0.56689 -0.56263 -0.56262 -0.51966 Alpha occ. eigenvalues -- -0.51282 -0.51282 -0.50872 -0.49672 -0.49671 Alpha occ. eigenvalues -- -0.48944 -0.48136 -0.48135 -0.44212 -0.40691 Alpha occ. eigenvalues -- -0.40135 -0.40135 -0.39406 -0.39405 Alpha virt. eigenvalues -- -0.26659 -0.16575 -0.16574 -0.16562 -0.14229 Alpha virt. eigenvalues -- -0.14229 -0.10928 -0.09999 -0.09045 -0.09044 Alpha virt. eigenvalues -- -0.07938 -0.07634 -0.07634 -0.06852 -0.06714 Alpha virt. eigenvalues -- -0.06714 -0.05041 -0.05040 -0.04881 -0.04843 Alpha virt. eigenvalues -- -0.03339 -0.03339 -0.02141 -0.01832 -0.01649 Alpha virt. eigenvalues -- -0.01648 -0.01146 -0.01146 -0.00634 -0.00633 Alpha virt. eigenvalues -- -0.00492 0.00230 0.01491 0.01492 0.02126 Alpha virt. eigenvalues -- 0.02612 0.02612 0.02613 0.03305 0.03307 Alpha virt. eigenvalues -- 0.03584 0.04083 0.04120 0.04121 0.04978 Alpha virt. eigenvalues -- 0.04978 0.06305 0.06306 0.06754 0.07480 Alpha virt. eigenvalues -- 0.07497 0.07497 0.08109 0.08134 0.08135 Alpha virt. eigenvalues -- 0.08863 0.09105 0.09603 0.09603 0.09934 Alpha virt. eigenvalues -- 0.10067 0.10067 0.10471 0.10473 0.10543 Alpha virt. eigenvalues -- 0.11278 0.11788 0.11986 0.11987 0.12147 Alpha virt. eigenvalues -- 0.12148 0.12271 0.13546 0.13576 0.13577 Alpha virt. eigenvalues -- 0.14040 0.14041 0.14127 0.14727 0.14729 Alpha virt. eigenvalues -- 0.14931 0.15819 0.15821 0.16351 0.16353 Alpha virt. eigenvalues -- 0.17623 0.17624 0.17886 0.17936 0.17938 Alpha virt. eigenvalues -- 0.18081 0.18241 0.19746 0.19749 0.19906 Alpha virt. eigenvalues -- 0.19908 0.20060 0.20202 0.21177 0.21179 Alpha virt. eigenvalues -- 0.21327 0.22550 0.22551 0.22966 0.22967 Alpha virt. eigenvalues -- 0.23552 0.24173 0.24406 0.24407 0.26016 Alpha virt. eigenvalues -- 0.30341 0.30343 0.32448 0.32450 0.35042 Alpha virt. eigenvalues -- 0.35052 0.35053 0.35751 0.37594 0.37963 Alpha virt. eigenvalues -- 0.38735 0.38736 0.39357 0.39980 0.40182 Alpha virt. eigenvalues -- 0.40182 0.40317 0.40318 0.40719 0.41139 Alpha virt. eigenvalues -- 0.41141 0.42931 0.42935 0.44427 0.44428 Alpha virt. eigenvalues -- 0.45887 0.45983 0.45985 0.46029 0.47371 Alpha virt. eigenvalues -- 0.47373 0.47838 0.49764 0.49767 0.49972 Alpha virt. eigenvalues -- 0.50720 0.51007 0.51007 0.51929 0.52003 Alpha virt. eigenvalues -- 0.52444 0.52445 0.52977 0.52978 0.53036 Alpha virt. eigenvalues -- 0.54123 0.54125 0.54201 0.54598 0.54598 Alpha virt. eigenvalues -- 0.57235 0.57263 0.57265 0.57462 0.57463 Alpha virt. eigenvalues -- 0.58396 0.59352 0.59353 0.59673 0.59866 Alpha virt. eigenvalues -- 0.60701 0.60705 0.61706 0.61928 0.61931 Alpha virt. eigenvalues -- 0.62583 0.63466 0.63466 0.64785 0.64786 Alpha virt. eigenvalues -- 0.65191 0.65657 0.66360 0.66362 0.67354 Alpha virt. eigenvalues -- 0.67503 0.67505 0.68094 0.68095 0.68411 Alpha virt. eigenvalues -- 0.68956 0.69099 0.69101 0.69633 0.70661 Alpha virt. eigenvalues -- 0.70662 0.70974 0.72133 0.72650 0.72651 Alpha virt. eigenvalues -- 0.73177 0.73178 0.73926 0.74254 0.77093 Alpha virt. eigenvalues -- 0.77093 0.77896 0.77897 0.79606 0.79609 Alpha virt. eigenvalues -- 0.81383 0.81938 0.81941 0.85276 0.85575 Alpha virt. eigenvalues -- 0.88068 0.88069 0.88595 0.89714 0.91962 Alpha virt. eigenvalues -- 0.91965 0.93904 0.93907 0.94216 0.94900 Alpha virt. eigenvalues -- 0.94903 0.98875 0.98878 0.99571 1.01188 Alpha virt. eigenvalues -- 1.04019 1.04026 1.05204 1.05207 1.06067 Alpha virt. eigenvalues -- 1.07092 1.08696 1.08696 1.10291 1.12177 Alpha virt. eigenvalues -- 1.12183 1.12797 1.12799 1.14057 1.15393 Alpha virt. eigenvalues -- 1.15395 1.18125 1.19043 1.19452 1.19453 Alpha virt. eigenvalues -- 1.20025 1.20391 1.20393 1.20882 1.22266 Alpha virt. eigenvalues -- 1.22266 1.22958 1.22959 1.23850 1.23879 Alpha virt. eigenvalues -- 1.23880 1.24975 1.25580 1.26235 1.26727 Alpha virt. eigenvalues -- 1.27957 1.27959 1.31000 1.31000 1.35629 Alpha virt. eigenvalues -- 1.36893 1.36897 1.37515 1.37516 1.39709 Alpha virt. eigenvalues -- 1.39710 1.39897 1.40693 1.42824 1.42825 Alpha virt. eigenvalues -- 1.44465 1.44665 1.44667 1.46230 1.46405 Alpha virt. eigenvalues -- 1.46406 1.51764 1.52200 1.52704 1.52707 Alpha virt. eigenvalues -- 1.53777 1.53779 1.56008 1.56013 1.56030 Alpha virt. eigenvalues -- 1.61516 1.63716 1.63717 1.66443 1.66447 Alpha virt. eigenvalues -- 1.67587 1.68302 1.68308 1.68842 1.72582 Alpha virt. eigenvalues -- 1.75673 1.75681 1.78097 1.86107 1.86112 Alpha virt. eigenvalues -- 1.86502 1.86505 1.86897 1.91490 1.91491 Alpha virt. eigenvalues -- 1.92479 2.01616 2.05633 2.05636 2.07127 Alpha virt. eigenvalues -- 2.11549 2.12823 2.12824 2.14653 2.14655 Alpha virt. eigenvalues -- 2.21471 2.21472 2.21793 2.22034 2.22035 Alpha virt. eigenvalues -- 2.23187 2.37981 2.37985 2.39446 2.48325 Alpha virt. eigenvalues -- 2.48530 2.48532 2.53261 2.54111 2.54112 Alpha virt. eigenvalues -- 2.54641 2.54668 2.54669 2.57436 2.58201 Alpha virt. eigenvalues -- 2.58204 2.61830 2.63323 2.63325 2.64260 Alpha virt. eigenvalues -- 2.64260 2.64652 2.64729 2.65720 2.65720 Alpha virt. eigenvalues -- 2.66166 2.66170 2.68930 2.71313 2.71816 Alpha virt. eigenvalues -- 2.71840 2.71841 2.72453 2.72453 2.73135 Alpha virt. eigenvalues -- 2.75449 2.75912 2.75918 2.80330 2.80332 Alpha virt. eigenvalues -- 2.83362 2.83763 2.83767 2.84378 2.85889 Alpha virt. eigenvalues -- 2.86125 2.86129 2.94671 2.94674 2.94804 Alpha virt. eigenvalues -- 2.95853 2.95854 2.97397 2.98105 2.98107 Alpha virt. eigenvalues -- 2.99338 3.00395 3.01671 3.01672 3.04091 Alpha virt. eigenvalues -- 3.04095 3.05135 3.05135 3.05382 3.09151 Alpha virt. eigenvalues -- 3.10943 3.10946 3.13857 3.13985 3.13988 Alpha virt. eigenvalues -- 3.14433 3.14458 3.14461 3.16609 3.18588 Alpha virt. eigenvalues -- 3.18590 3.21083 3.21088 3.22440 3.22795 Alpha virt. eigenvalues -- 3.22797 3.23622 3.24261 3.25791 3.25792 Alpha virt. eigenvalues -- 3.26297 3.27812 3.27815 3.28160 3.31508 Alpha virt. eigenvalues -- 3.31511 3.33871 3.35572 3.35576 3.35903 Alpha virt. eigenvalues -- 3.36887 3.36889 3.37582 3.39932 3.39933 Alpha virt. eigenvalues -- 3.40593 3.40595 3.41885 3.42992 3.42993 Alpha virt. eigenvalues -- 3.43977 3.44990 3.45447 3.45447 3.45879 Alpha virt. eigenvalues -- 3.45881 3.47312 3.48260 3.48645 3.48645 Alpha virt. eigenvalues -- 3.51378 3.51380 3.51892 3.53445 3.53450 Alpha virt. eigenvalues -- 3.53737 3.56350 3.59576 3.59580 3.61047 Alpha virt. eigenvalues -- 3.61049 3.61171 3.61493 3.63181 3.63386 Alpha virt. eigenvalues -- 3.63388 3.64009 3.64312 3.64315 3.68469 Alpha virt. eigenvalues -- 3.68472 3.69420 3.69421 3.71198 3.73385 Alpha virt. eigenvalues -- 3.74865 3.75354 3.75355 3.76933 3.76939 Alpha virt. eigenvalues -- 3.78166 3.79955 3.79956 3.81135 3.81137 Alpha virt. eigenvalues -- 3.81382 3.82725 3.83278 3.83281 3.83766 Alpha virt. eigenvalues -- 3.86034 3.86036 3.88245 3.94064 3.94066 Alpha virt. eigenvalues -- 4.01418 4.01422 4.02821 4.04186 4.04189 Alpha virt. eigenvalues -- 4.14211 4.14216 4.15239 4.31566 4.41166 Alpha virt. eigenvalues -- 4.41167 4.43122 4.46635 4.46635 4.50105 Alpha virt. eigenvalues -- 4.58939 4.58941 4.66921 4.67428 4.67432 Alpha virt. eigenvalues -- 4.68366 4.97520 4.97526 5.14610 5.15570 Alpha virt. eigenvalues -- 5.15572 23.47386 23.63076 23.63078 23.76628 Alpha virt. eigenvalues -- 23.85367 23.85370 23.88124 23.88965 23.88965 Alpha virt. eigenvalues -- 23.91470 23.94833 23.95935 23.95935 23.98196 Alpha virt. eigenvalues -- 24.02630 24.02636 24.03674 24.03684 24.10089 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.38659 -10.33815 -10.33814 -10.33811 -10.32503 1 1 C 1S -0.00001 -0.00003 -0.00003 -0.00003 -0.00155 2 2S 0.00001 -0.00001 -0.00005 0.00004 -0.00127 3 2PX -0.00012 0.00000 0.00010 -0.00014 0.00004 4 2PY -0.00001 0.00002 -0.00006 0.00011 -0.00003 5 2PZ -0.00008 0.00004 0.00003 -0.00005 0.00000 6 3S 0.00015 -0.00022 0.00022 -0.00075 -0.00019 7 3PX 0.00058 0.00001 -0.00079 0.00116 -0.00006 8 3PY 0.00016 -0.00022 0.00049 -0.00088 -0.00009 9 3PZ 0.00039 -0.00023 -0.00024 0.00039 -0.00004 10 4S 0.00357 0.00024 0.00328 0.00276 -0.00293 11 4PX -0.00111 -0.00103 -0.00282 0.00083 0.00112 12 4PY -0.00069 -0.00027 0.00123 -0.00165 -0.00096 13 4PZ -0.00078 -0.00089 -0.00127 -0.00009 0.00031 14 5S 0.01702 -0.03991 -0.01469 -0.01020 -0.02537 15 5PX 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0.00376 585 4PZ 0.00914 586 32 H 1S 0.27869 587 2S 0.51466 588 3S 0.05736 589 4PX 0.00530 590 4PY 0.01353 591 4PZ 0.00903 592 33 H 1S 0.27861 593 2S 0.51156 594 3S 0.05317 595 4PX 0.00856 596 4PY 0.01434 597 4PZ 0.00461 598 34 H 1S 0.27869 599 2S 0.51466 600 3S 0.05736 601 4PX 0.01531 602 4PY 0.00352 603 4PZ 0.00903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.714641 -0.404875 1.078780 -2.002534 -0.543867 -3.088018 2 C -0.404875 5.743652 -0.405361 1.027933 -0.639025 1.028605 3 C 1.078780 -0.405361 9.721513 -3.090674 -0.545948 -2.005124 4 C -2.002534 1.027933 -3.090674 11.786976 0.025298 -0.072340 5 C -0.543867 -0.639025 -0.545948 0.025298 8.183373 0.026564 6 C -3.088018 1.028605 -2.005124 -0.072340 0.026564 11.787692 7 H -0.106212 0.017410 -0.000032 0.034979 -0.008514 0.448466 8 C 0.591382 -0.403819 0.592236 -0.837839 0.336567 -0.838941 9 C 0.016955 -0.058796 0.299340 0.208683 -0.835434 -0.565657 10 C 0.156389 0.027063 -0.278196 0.202836 0.207423 -0.261499 11 C 0.067009 0.019758 -0.108793 -0.278575 0.299327 0.425162 12 C -0.001935 -0.007676 0.019783 0.027205 -0.058543 -0.095885 13 C -0.072108 -0.001800 0.066873 0.155974 0.015503 0.026753 14 C 0.026007 -0.095758 0.425139 -0.261474 -0.563672 -0.341557 15 H 0.006379 -0.000543 -0.002071 -0.013940 -0.000977 -0.008063 16 H 0.000038 0.000076 -0.000064 -0.000129 -0.000159 -0.000170 17 H -0.000157 0.000003 -0.000008 0.000061 0.000690 -0.000350 18 H -0.000028 0.000003 -0.000001 0.000237 0.001070 -0.000525 19 H -0.001193 0.000008 0.000151 -0.000400 -0.000357 -0.002172 20 C 0.297390 -0.058256 0.015207 -0.563852 -0.834021 0.208584 21 C 0.424791 -0.095823 0.026023 -0.340854 -0.563256 -0.261805 22 C 0.067226 -0.002000 -0.071197 0.025868 0.015470 0.156113 23 C 0.019691 -0.007649 -0.001977 -0.095602 -0.058569 0.027088 24 C -0.108425 0.019679 0.067053 0.423939 0.298362 -0.277961 25 C -0.278293 0.027242 0.155743 -0.260482 0.207763 0.202771 26 H 0.000154 0.000008 -0.001197 -0.002186 -0.000369 -0.000393 27 H -0.000001 0.000003 -0.000028 -0.000525 0.001069 0.000237 28 H -0.000007 0.000003 -0.000157 -0.000349 0.000690 0.000061 29 H -0.000064 0.000076 0.000040 -0.000162 -0.000166 -0.000131 30 H -0.002045 -0.000553 0.006406 -0.008186 -0.000989 -0.013912 31 H -0.000031 0.017405 -0.106119 0.448362 -0.008488 0.034963 32 H 0.015059 -0.052884 0.408754 -0.019719 -0.000534 -0.004991 33 H -0.056635 0.429321 -0.056641 0.011695 0.005259 0.011676 34 H 0.408765 -0.052894 0.015061 -0.005006 -0.000520 -0.019734 7 8 9 10 11 12 1 C -0.106212 0.591382 0.016955 0.156389 0.067009 -0.001935 2 C 0.017410 -0.403819 -0.058796 0.027063 0.019758 -0.007676 3 C -0.000032 0.592236 0.299340 -0.278196 -0.108793 0.019783 4 C 0.034979 -0.837839 0.208683 0.202836 -0.278575 0.027205 5 C -0.008514 0.336567 -0.835434 0.207423 0.299327 -0.058543 6 C 0.448466 -0.838941 -0.565657 -0.261499 0.425162 -0.095885 7 H 0.523957 -0.015815 -0.001033 -0.013969 -0.002055 -0.000547 8 C -0.015815 7.103697 0.335437 -0.838687 0.593236 -0.404290 9 C -0.001033 0.335437 8.186181 0.026069 -0.546074 -0.638895 10 C -0.013969 -0.838687 0.026069 11.793315 -3.098489 1.029476 11 C -0.002055 0.593236 -0.546074 -3.098489 9.729514 -0.407039 12 C -0.000547 -0.404290 -0.638895 1.029476 -0.407039 5.744359 13 C 0.006399 0.593329 -0.545288 -2.006621 1.081858 -0.406864 14 C -0.008061 -0.841376 0.027351 -0.067870 -2.008847 1.030555 15 H -0.001379 -0.015823 -0.008524 0.034931 0.000000 0.017395 16 H 0.000034 0.002886 -0.000485 -0.004969 0.015044 -0.052912 17 H 0.000001 0.000123 0.005264 0.011675 -0.056629 0.429310 18 H -0.000009 0.002893 -0.000512 -0.019710 0.408735 -0.052897 19 H 0.000047 -0.015853 -0.008581 0.448299 -0.105987 0.017404 20 C -0.000420 0.334011 -0.834539 -0.565601 0.016004 -0.058804 21 C -0.002167 -0.840757 0.207568 -0.261030 0.156960 0.027058 22 C -0.001194 0.592692 0.300012 0.423869 0.066825 0.019710 23 C 0.000008 -0.404014 -0.058967 -0.095252 -0.001823 -0.007648 24 C 0.000156 0.592644 0.016897 0.024835 -0.072093 -0.001915 25 C -0.000399 -0.837588 -0.567726 -0.337288 0.026301 -0.095560 26 H 0.000003 -0.015883 -0.000989 -0.008178 0.006424 -0.000552 27 H -0.000000 0.002891 -0.000166 -0.000164 0.000038 0.000076 28 H -0.000000 0.000125 0.000690 -0.000349 -0.000157 0.000004 29 H 0.000000 0.002892 0.001074 -0.000526 -0.000029 0.000003 30 H 0.000047 -0.015807 -0.000362 -0.002183 -0.001198 0.000008 31 H -0.000332 -0.015835 -0.000379 -0.000402 0.000154 0.000008 32 H 0.000067 0.002882 0.001074 0.000237 -0.000001 0.000003 33 H -0.000313 0.000124 0.000690 0.000061 -0.000008 0.000004 34 H -0.005279 0.002895 -0.000167 -0.000131 -0.000064 0.000076 13 14 15 16 17 18 1 C -0.072108 0.026007 0.006379 0.000038 -0.000157 -0.000028 2 C -0.001800 -0.095758 -0.000543 0.000076 0.000003 0.000003 3 C 0.066873 0.425139 -0.002071 -0.000064 -0.000008 -0.000001 4 C 0.155974 -0.261474 -0.013940 -0.000129 0.000061 0.000237 5 C 0.015503 -0.563672 -0.000977 -0.000159 0.000690 0.001070 6 C 0.026753 -0.341557 -0.008063 -0.000170 -0.000350 -0.000525 7 H 0.006399 -0.008061 -0.001379 0.000034 0.000001 -0.000009 8 C 0.593329 -0.841376 -0.015823 0.002886 0.000123 0.002893 9 C -0.545288 0.027351 -0.008524 -0.000485 0.005264 -0.000512 10 C -2.006621 -0.067870 0.034931 -0.004969 0.011675 -0.019710 11 C 1.081858 -2.008847 0.000000 0.015044 -0.056629 0.408735 12 C -0.406864 1.030555 0.017395 -0.052912 0.429310 -0.052897 13 C 9.725474 -3.096528 -0.106273 0.408771 -0.056619 0.015052 14 C -3.096528 11.795769 0.448489 -0.019768 0.011672 -0.004986 15 H -0.106273 0.448489 0.523963 -0.005281 -0.000313 0.000067 16 H 0.408771 -0.019768 -0.005281 0.539905 -0.004779 -0.000292 17 H -0.056619 0.011672 -0.000313 -0.004779 0.535741 -0.004779 18 H 0.015052 -0.004986 0.000067 -0.000292 -0.004779 0.539906 19 H -0.000015 0.034932 -0.000332 0.000067 -0.000313 -0.005281 20 C 0.299334 0.207460 -0.000416 0.001071 0.000690 -0.000168 21 C -0.278378 0.201730 -0.000390 0.000237 0.000061 -0.000132 22 C -0.108680 -0.277971 0.000156 -0.000001 -0.000007 -0.000064 23 C 0.019717 0.026952 0.000008 0.000003 0.000003 0.000076 24 C 0.067080 0.157010 -0.001191 -0.000028 -0.000157 0.000038 25 C 0.424851 -0.262686 -0.002170 -0.000525 -0.000350 -0.000162 26 H -0.002054 -0.013899 0.000047 -0.000009 0.000001 0.000034 27 H -0.000064 -0.000132 0.000000 -0.000000 0.000000 0.000001 28 H -0.000008 0.000061 -0.000000 0.000000 -0.000000 0.000000 29 H -0.000001 0.000237 -0.000000 -0.000000 0.000000 -0.000000 30 H 0.000154 -0.000388 0.000003 -0.000000 -0.000000 0.000000 31 H -0.001194 -0.002169 0.000047 0.000000 -0.000000 -0.000000 32 H -0.000028 -0.000527 -0.000009 -0.000000 0.000000 -0.000000 33 H -0.000157 -0.000350 0.000001 0.000000 -0.000000 0.000000 34 H 0.000039 -0.000165 0.000034 0.000001 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.001193 0.297390 0.424791 0.067226 0.019691 -0.108425 2 C 0.000008 -0.058256 -0.095823 -0.002000 -0.007649 0.019679 3 C 0.000151 0.015207 0.026023 -0.071197 -0.001977 0.067053 4 C -0.000400 -0.563852 -0.340854 0.025868 -0.095602 0.423939 5 C -0.000357 -0.834021 -0.563256 0.015470 -0.058569 0.298362 6 C -0.002172 0.208584 -0.261805 0.156113 0.027088 -0.277961 7 H 0.000047 -0.000420 -0.002167 -0.001194 0.000008 0.000156 8 C -0.015853 0.334011 -0.840757 0.592692 -0.404014 0.592644 9 C -0.008581 -0.834539 0.207568 0.300012 -0.058967 0.016897 10 C 0.448299 -0.565601 -0.261030 0.423869 -0.095252 0.024835 11 C -0.105987 0.016004 0.156960 0.066825 -0.001823 -0.072093 12 C 0.017404 -0.058804 0.027058 0.019710 -0.007648 -0.001915 13 C -0.000015 0.299334 -0.278378 -0.108680 0.019717 0.067080 14 C 0.034932 0.207460 0.201730 -0.277971 0.026952 0.157010 15 H -0.000332 -0.000416 -0.000390 0.000156 0.000008 -0.001191 16 H 0.000067 0.001071 0.000237 -0.000001 0.000003 -0.000028 17 H -0.000313 0.000690 0.000061 -0.000007 0.000003 -0.000157 18 H -0.005281 -0.000168 -0.000132 -0.000064 0.000076 0.000038 19 H 0.523966 -0.000998 -0.013883 -0.002055 -0.000546 0.006406 20 C -0.000998 8.185977 0.027610 -0.547215 -0.638872 -0.545163 21 C -0.013883 0.027610 11.791781 -3.093558 1.028728 -2.004739 22 C -0.002055 -0.547215 -3.093558 9.724437 -0.405363 1.078885 23 C -0.000546 -0.638872 1.028728 -0.405363 5.743831 -0.404990 24 C 0.006406 -0.545163 -2.004739 1.078885 -0.404990 9.718707 25 C -0.008151 0.027396 -0.071638 -2.004803 1.027871 -3.089697 26 H -0.001377 -0.008424 0.035038 -0.000028 0.017412 -0.106148 27 H 0.000034 -0.000521 -0.004995 0.015060 -0.052907 0.408760 28 H 0.000001 0.005275 0.011675 -0.056626 0.429313 -0.056622 29 H -0.000009 -0.000482 -0.019748 0.408746 -0.052906 0.015051 30 H 0.000047 -0.008495 0.448341 -0.106131 0.017404 -0.000024 31 H 0.000003 -0.001015 -0.008123 0.006394 -0.000547 -0.002050 32 H -0.000000 -0.000164 -0.000172 0.000039 0.000075 -0.000064 33 H -0.000000 0.000689 -0.000349 -0.000157 0.000003 -0.000007 34 H 0.000000 0.001075 -0.000527 -0.000029 0.000003 -0.000001 25 26 27 28 29 30 1 C -0.278293 0.000154 -0.000001 -0.000007 -0.000064 -0.002045 2 C 0.027242 0.000008 0.000003 0.000003 0.000076 -0.000553 3 C 0.155743 -0.001197 -0.000028 -0.000157 0.000040 0.006406 4 C -0.260482 -0.002186 -0.000525 -0.000349 -0.000162 -0.008186 5 C 0.207763 -0.000369 0.001069 0.000690 -0.000166 -0.000989 6 C 0.202771 -0.000393 0.000237 0.000061 -0.000131 -0.013912 7 H -0.000399 0.000003 -0.000000 -0.000000 0.000000 0.000047 8 C -0.837588 -0.015883 0.002891 0.000125 0.002892 -0.015807 9 C -0.567726 -0.000989 -0.000166 0.000690 0.001074 -0.000362 10 C -0.337288 -0.008178 -0.000164 -0.000349 -0.000526 -0.002183 11 C 0.026301 0.006424 0.000038 -0.000157 -0.000029 -0.001198 12 C -0.095560 -0.000552 0.000076 0.000004 0.000003 0.000008 13 C 0.424851 -0.002054 -0.000064 -0.000008 -0.000001 0.000154 14 C -0.262686 -0.013899 -0.000132 0.000061 0.000237 -0.000388 15 H -0.002170 0.000047 0.000000 -0.000000 -0.000000 0.000003 16 H -0.000525 -0.000009 -0.000000 0.000000 -0.000000 -0.000000 17 H -0.000350 0.000001 0.000000 -0.000000 0.000000 -0.000000 18 H -0.000162 0.000034 0.000001 0.000000 -0.000000 0.000000 19 H -0.008151 -0.001377 0.000034 0.000001 -0.000009 0.000047 20 C 0.027396 -0.008424 -0.000521 0.005275 -0.000482 -0.008495 21 C -0.071638 0.035038 -0.004995 0.011675 -0.019748 0.448341 22 C -2.004803 -0.000028 0.015060 -0.056626 0.408746 -0.106131 23 C 1.027871 0.017412 -0.052907 0.429313 -0.052906 0.017404 24 C -3.089697 -0.106148 0.408760 -0.056622 0.015051 -0.000024 25 C 11.786927 0.448280 -0.019717 0.011658 -0.004990 0.034953 26 H 0.448280 0.523960 -0.005280 -0.000313 0.000067 -0.000332 27 H -0.019717 -0.005280 0.539910 -0.004779 -0.000292 0.000067 28 H 0.011658 -0.000313 -0.004779 0.535744 -0.004778 -0.000313 29 H -0.004990 0.000067 -0.000292 -0.004778 0.539907 -0.005281 30 H 0.034953 -0.000332 0.000067 -0.000313 -0.005281 0.523974 31 H -0.013918 0.000047 -0.000009 0.000001 0.000034 -0.001372 32 H -0.000130 0.000000 -0.000000 0.000000 0.000001 0.000034 33 H 0.000061 -0.000000 0.000000 -0.000000 0.000000 0.000001 34 H 0.000237 -0.000000 -0.000000 0.000000 -0.000000 -0.000009 31 32 33 34 1 C -0.000031 0.015059 -0.056635 0.408765 2 C 0.017405 -0.052884 0.429321 -0.052894 3 C -0.106119 0.408754 -0.056641 0.015061 4 C 0.448362 -0.019719 0.011695 -0.005006 5 C -0.008488 -0.000534 0.005259 -0.000520 6 C 0.034963 -0.004991 0.011676 -0.019734 7 H -0.000332 0.000067 -0.000313 -0.005279 8 C -0.015835 0.002882 0.000124 0.002895 9 C -0.000379 0.001074 0.000690 -0.000167 10 C -0.000402 0.000237 0.000061 -0.000131 11 C 0.000154 -0.000001 -0.000008 -0.000064 12 C 0.000008 0.000003 0.000004 0.000076 13 C -0.001194 -0.000028 -0.000157 0.000039 14 C -0.002169 -0.000527 -0.000350 -0.000165 15 H 0.000047 -0.000009 0.000001 0.000034 16 H 0.000000 -0.000000 0.000000 0.000001 17 H -0.000000 0.000000 -0.000000 0.000000 18 H -0.000000 -0.000000 0.000000 -0.000000 19 H 0.000003 -0.000000 -0.000000 0.000000 20 C -0.001015 -0.000164 0.000689 0.001075 21 C -0.008123 -0.000172 -0.000349 -0.000527 22 C 0.006394 0.000039 -0.000157 -0.000029 23 C -0.000547 0.000075 0.000003 0.000003 24 C -0.002050 -0.000064 -0.000007 -0.000001 25 C -0.013918 -0.000130 0.000061 0.000237 26 H 0.000047 0.000000 -0.000000 -0.000000 27 H -0.000009 -0.000000 0.000000 -0.000000 28 H 0.000001 0.000000 -0.000000 0.000000 29 H 0.000034 0.000001 0.000000 -0.000000 30 H -0.001372 0.000034 0.000001 -0.000009 31 H 0.523967 -0.005280 -0.000313 0.000067 32 H -0.005280 0.539908 -0.004779 -0.000292 33 H -0.000313 -0.004779 0.535752 -0.004779 34 H 0.000067 -0.000292 -0.004779 0.539909 Mulliken charges: 1 1 C -0.224228 2 C -0.070538 3 C -0.224514 4 C -0.525215 5 C 1.038980 6 C -0.525509 7 H 0.136156 8 C 0.659386 9 C 1.039286 10 C -0.525362 11 C -0.224492 12 C -0.070475 13 C -0.224480 14 C -0.525180 15 H 0.136174 16 H 0.121438 17 H 0.129162 18 H 0.121433 19 H 0.136137 20 C 1.039653 21 C -0.525275 22 C -0.224421 23 C -0.070557 24 C -0.224225 25 C -0.525783 26 H 0.136137 27 H 0.121433 28 H 0.129157 29 H 0.121437 30 H 0.136139 31 H 0.136126 32 H 0.121438 33 H 0.129150 34 H 0.121434 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.102795 2 C 0.058611 3 C -0.103076 4 C -0.389089 5 C 1.038980 6 C -0.389353 8 C 0.659386 9 C 1.039286 10 C -0.389225 11 C -0.103058 12 C 0.058687 13 C -0.103042 14 C -0.389006 20 C 1.039653 21 C -0.389136 22 C -0.102983 23 C 0.058601 24 C -0.102792 25 C -0.389646 Electronic spatial extent (au): = 4991.1899 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0012 Z= -0.0002 Tot= 0.0012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.5528 YY= -65.5552 ZZ= -105.7668 XY= 0.0003 XZ= -0.0004 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.4055 YY= 13.4031 ZZ= -26.8085 XY= 0.0003 XZ= -0.0004 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -63.2052 YYY= 11.9059 ZZZ= 0.0001 XYY= 63.1954 XXY= -11.8630 XXZ= 0.0035 XZZ= -0.0001 YZZ= -0.0138 YYZ= -0.0131 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2534.4987 YYYY= -2534.3640 ZZZZ= -382.1423 XXXY= 0.0373 XXXZ= 18.8843 YYYX= -0.0001 YYYZ= 100.6588 ZZZX= 0.0141 ZZZY= 0.0064 XXYY= -844.8155 XXZZ= -587.1466 YYZZ= -587.1078 XXYZ= -100.6779 YYXZ= -18.9316 ZZXY= -0.0162 N-N= 1.266512607440D+03 E-N=-4.215079726767D+03 KE= 7.298174942425D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.386592 15.953873 2 O -10.338149 15.950910 3 O -10.338140 15.951043 4 O -10.338113 15.953139 5 O -10.325031 15.951116 6 O -10.325024 15.951123 7 O -10.325016 15.951208 8 O -10.325008 15.952301 9 O -10.325002 15.952353 10 O -10.324992 15.952567 11 O -10.321288 15.952789 12 O -10.321279 15.952793 13 O -10.321269 15.952797 14 O -10.311874 15.951737 15 O -10.311868 15.951731 16 O -10.311864 15.951811 17 O -10.311849 15.952638 18 O -10.311843 15.952632 19 O -10.311839 15.952671 20 O -1.035667 1.474254 21 O -1.002512 1.502422 22 O -1.002506 1.502428 23 O -0.956611 1.552274 24 O -0.901860 1.588880 25 O -0.901856 1.588903 26 O -0.891871 1.643622 27 O -0.888571 1.672255 28 O -0.888569 1.672275 29 O -0.824677 1.650601 30 O -0.765469 1.480542 31 O -0.765464 1.480506 32 O -0.743837 1.497099 33 O -0.743378 1.541764 34 O -0.743372 1.541779 35 O -0.705118 1.390332 36 O -0.668389 1.081522 37 O -0.668381 1.081530 38 O -0.643093 1.233409 39 O -0.615914 1.418425 40 O -0.615911 1.418418 41 O -0.603096 1.416120 42 O -0.594024 1.424566 43 O -0.594021 1.424564 44 O -0.580063 1.305658 45 O -0.568190 1.208137 46 O -0.566896 1.245747 47 O -0.566889 1.245776 48 O -0.562626 1.379654 49 O -0.562617 1.379704 50 O -0.519660 1.099531 51 O -0.512823 0.997810 52 O -0.512818 0.997799 53 O -0.508715 1.446295 54 O -0.496717 1.459543 55 O -0.496713 1.459531 56 O -0.489443 1.394335 57 O -0.481360 1.492008 58 O -0.481350 1.492093 59 O -0.442123 1.162669 60 O -0.406908 1.105408 61 O -0.401349 1.153360 62 O -0.401347 1.153370 63 O -0.394055 1.180304 64 O -0.394050 1.180292 65 V -0.266587 1.373175 66 V -0.165747 1.338181 67 V -0.165739 1.338087 68 V -0.165620 1.194692 69 V -0.142290 1.370950 70 V -0.142287 1.370956 71 V -0.109281 0.378652 72 V -0.099987 1.375741 73 V -0.090446 0.345804 74 V -0.090444 0.345858 75 V -0.079384 0.394680 76 V -0.076343 0.386468 77 V -0.076336 0.386435 78 V -0.068522 0.357069 79 V -0.067142 0.314101 80 V -0.067138 0.314102 81 V -0.050408 0.331873 82 V -0.050403 0.331899 83 V -0.048807 0.343741 84 V -0.048428 0.339421 85 V -0.033391 0.309357 86 V -0.033386 0.309367 87 V -0.021413 0.309849 88 V -0.018320 0.350950 89 V -0.016486 0.321711 90 V -0.016481 0.321827 91 V -0.011462 1.055953 92 V -0.011455 1.055361 93 V -0.006337 0.730203 94 V -0.006331 0.729910 95 V -0.004920 0.363093 96 V 0.002296 0.504393 97 V 0.014913 0.409912 98 V 0.014920 0.409967 99 V 0.021260 0.431422 100 V 0.026116 0.414337 101 V 0.026118 0.422394 102 V 0.026128 0.420211 103 V 0.033052 0.379309 104 V 0.033066 0.379414 105 V 0.035837 1.310246 106 V 0.040834 0.659395 107 V 0.041202 0.484391 108 V 0.041206 0.484478 109 V 0.049777 0.491600 110 V 0.049783 0.491683 111 V 0.063051 0.728891 112 V 0.063059 0.728845 113 V 0.067539 0.649485 114 V 0.074803 0.662072 115 V 0.074970 0.525997 116 V 0.074971 0.526008 117 V 0.081093 0.428278 118 V 0.081343 0.787305 119 V 0.081347 0.787600 120 V 0.088629 0.774981 121 V 0.091053 0.707502 122 V 0.096027 0.887320 123 V 0.096029 0.887894 124 V 0.099338 0.638673 125 V 0.100668 0.780040 126 V 0.100673 0.780119 127 V 0.104712 0.664328 128 V 0.104726 0.664189 129 V 0.105430 0.654553 130 V 0.112778 0.779882 131 V 0.117879 0.887590 132 V 0.119861 0.583199 133 V 0.119870 0.582794 134 V 0.121472 0.685797 135 V 0.121480 0.686091 136 V 0.122709 0.606552 137 V 0.135457 1.014774 138 V 0.135757 0.966983 139 V 0.135766 0.967326 140 V 0.140403 1.020788 141 V 0.140405 1.021091 142 V 0.141271 0.864834 143 V 0.147271 0.704223 144 V 0.147286 0.704218 145 V 0.149309 1.380900 146 V 0.158195 0.599853 147 V 0.158211 0.599229 148 V 0.163512 0.925209 149 V 0.163527 0.925878 150 V 0.176226 0.709416 151 V 0.176242 0.709346 152 V 0.178858 0.497071 153 V 0.179362 0.862036 154 V 0.179380 0.861477 155 V 0.180805 0.599403 156 V 0.182407 0.551694 157 V 0.197464 0.821780 158 V 0.197492 0.824010 159 V 0.199062 1.017854 160 V 0.199080 1.015989 161 V 0.200601 0.886759 162 V 0.202020 1.254902 163 V 0.211766 0.815543 164 V 0.211789 0.814735 165 V 0.213269 1.265436 166 V 0.225496 1.108198 167 V 0.225513 1.108149 168 V 0.229659 0.953049 169 V 0.229668 0.953115 170 V 0.235516 1.635063 171 V 0.241726 1.500937 172 V 0.244055 0.834583 173 V 0.244067 0.834629 174 V 0.260159 0.774881 175 V 0.303409 1.528315 176 V 0.303426 1.528625 177 V 0.324477 1.334658 178 V 0.324499 1.335085 179 V 0.350424 1.194387 180 V 0.350519 1.309865 181 V 0.350535 1.309868 182 V 0.357511 1.558106 183 V 0.375942 1.807554 184 V 0.379629 1.555093 185 V 0.387352 1.837382 186 V 0.387362 1.837452 187 V 0.393573 1.355272 188 V 0.399800 1.368199 189 V 0.401818 1.336358 190 V 0.401822 1.336762 191 V 0.403168 1.320806 192 V 0.403184 1.320911 193 V 0.407190 1.448682 194 V 0.411386 1.637499 195 V 0.411407 1.637514 196 V 0.429311 1.373238 197 V 0.429349 1.373654 198 V 0.444267 1.682084 199 V 0.444284 1.683014 200 V 0.458867 1.488669 201 V 0.459828 1.462964 202 V 0.459849 1.462274 203 V 0.460292 1.837456 204 V 0.473706 1.568293 205 V 0.473733 1.568418 206 V 0.478384 1.714209 207 V 0.497637 1.486869 208 V 0.497672 1.487060 209 V 0.499725 1.572617 210 V 0.507200 1.298186 211 V 0.510066 1.485070 212 V 0.510070 1.485038 213 V 0.519289 1.778080 214 V 0.520032 1.618770 215 V 0.524438 1.687753 216 V 0.524450 1.687910 217 V 0.529768 1.700429 218 V 0.529777 1.700518 219 V 0.530356 1.587350 220 V 0.541228 1.539827 221 V 0.541255 1.539832 222 V 0.542014 1.559692 223 V 0.545976 1.506158 224 V 0.545985 1.506394 225 V 0.572353 1.481669 226 V 0.572632 1.721492 227 V 0.572653 1.722512 228 V 0.574621 1.537505 229 V 0.574635 1.536810 230 V 0.583963 1.731219 231 V 0.593521 2.253644 232 V 0.593533 2.253778 233 V 0.596730 1.568205 234 V 0.598662 1.949765 235 V 0.607009 1.728902 236 V 0.607050 1.729493 237 V 0.617059 1.530133 238 V 0.619278 1.725253 239 V 0.619307 1.725444 240 V 0.625833 1.729667 241 V 0.634655 1.669473 242 V 0.634659 1.669374 243 V 0.647848 1.732177 244 V 0.647862 1.732198 245 V 0.651912 1.572901 246 V 0.656565 1.686930 247 V 0.663598 2.030211 248 V 0.663617 2.030361 249 V 0.673541 2.096976 250 V 0.675035 1.726505 251 V 0.675051 1.726164 252 V 0.680938 1.681053 253 V 0.680946 1.681280 254 V 0.684106 2.034946 255 V 0.689562 1.695867 256 V 0.690990 1.814491 257 V 0.691010 1.814140 258 V 0.696328 1.659848 259 V 0.706611 1.602974 260 V 0.706619 1.603084 261 V 0.709739 1.805788 262 V 0.721333 1.787693 263 V 0.726495 1.733957 264 V 0.726513 1.734537 265 V 0.731768 1.866182 266 V 0.731777 1.865839 267 V 0.739259 2.319572 268 V 0.742543 1.690468 269 V 0.770927 1.920614 270 V 0.770931 1.920564 271 V 0.778961 1.746604 272 V 0.778970 1.746218 273 V 0.796058 1.731720 274 V 0.796089 1.731912 275 V 0.813834 1.915793 276 V 0.819375 1.597412 277 V 0.819409 1.597342 278 V 0.852764 1.886330 279 V 0.855749 1.960950 280 V 0.880678 1.741305 281 V 0.880687 1.741298 282 V 0.885946 1.651903 283 V 0.897140 1.591697 284 V 0.919622 1.935377 285 V 0.919646 1.935449 286 V 0.939041 1.692284 287 V 0.939065 1.692239 288 V 0.942155 1.808386 289 V 0.948999 1.750437 290 V 0.949026 1.750796 291 V 0.988753 1.810972 292 V 0.988777 1.811084 293 V 0.995711 1.747978 294 V 1.011884 1.788864 295 V 1.040193 1.903296 296 V 1.040264 1.903461 297 V 1.052043 1.948238 298 V 1.052073 1.948288 299 V 1.060667 1.825147 300 V 1.070918 1.822832 301 V 1.086956 1.970100 302 V 1.086964 1.970073 303 V 1.102913 2.215746 304 V 1.121773 2.110288 305 V 1.121831 2.110556 306 V 1.127967 2.036525 307 V 1.127992 2.036541 308 V 1.140569 2.264058 309 V 1.153934 2.282992 310 V 1.153954 2.282998 311 V 1.181252 2.096526 312 V 1.190429 2.105174 313 V 1.194515 2.413314 314 V 1.194528 2.413383 315 V 1.200249 2.392936 316 V 1.203913 2.381922 317 V 1.203926 2.381826 318 V 1.208821 2.205996 319 V 1.222656 2.505472 320 V 1.222664 2.505180 321 V 1.229580 2.125130 322 V 1.229595 2.125025 323 V 1.238505 2.583037 324 V 1.238794 2.406254 325 V 1.238798 2.406187 326 V 1.249752 2.510366 327 V 1.255801 2.505004 328 V 1.262349 2.466151 329 V 1.267274 2.346483 330 V 1.279567 2.346924 331 V 1.279588 2.347123 332 V 1.309997 2.484582 333 V 1.310004 2.484792 334 V 1.356294 2.510627 335 V 1.368929 2.829315 336 V 1.368966 2.829526 337 V 1.375149 2.428448 338 V 1.375159 2.428333 339 V 1.397089 2.666423 340 V 1.397100 2.666382 341 V 1.398973 2.400534 342 V 1.406933 2.567809 343 V 1.428240 2.708006 344 V 1.428247 2.708184 345 V 1.444653 2.792685 346 V 1.446655 2.637455 347 V 1.446665 2.637509 348 V 1.462301 2.677811 349 V 1.464051 2.802073 350 V 1.464059 2.802263 351 V 1.517635 2.702246 352 V 1.522005 2.463847 353 V 1.527044 2.455892 354 V 1.527071 2.455732 355 V 1.537766 2.580211 356 V 1.537785 2.580093 357 V 1.560079 2.490128 358 V 1.560128 2.490199 359 V 1.560298 2.407879 360 V 1.615155 3.076912 361 V 1.637158 2.811644 362 V 1.637168 2.811471 363 V 1.664433 2.985364 364 V 1.664467 2.984860 365 V 1.675866 2.799158 366 V 1.683016 2.863770 367 V 1.683079 2.863807 368 V 1.688418 3.088722 369 V 1.725822 2.935878 370 V 1.756735 2.807999 371 V 1.756811 2.807923 372 V 1.780973 2.726533 373 V 1.861075 2.863790 374 V 1.861124 2.861720 375 V 1.865018 2.903879 376 V 1.865052 2.906009 377 V 1.868973 2.818280 378 V 1.914899 2.833405 379 V 1.914906 2.833405 380 V 1.924794 3.331184 381 V 2.016164 3.225326 382 V 2.056331 3.411024 383 V 2.056357 3.411245 384 V 2.071269 3.062288 385 V 2.115495 4.185641 386 V 2.128228 3.611121 387 V 2.128239 3.610867 388 V 2.146528 3.951163 389 V 2.146555 3.951554 390 V 2.214710 4.089754 391 V 2.214723 4.089517 392 V 2.217929 3.767858 393 V 2.220345 4.057289 394 V 2.220351 4.057380 395 V 2.231873 4.494454 396 V 2.379811 3.988484 397 V 2.379845 3.988795 398 V 2.394462 4.099441 399 V 2.483246 3.875170 400 V 2.485302 3.898679 401 V 2.485317 3.898652 402 V 2.532607 3.993815 403 V 2.541114 4.164698 404 V 2.541125 4.164367 405 V 2.546413 3.844147 406 V 2.546680 3.829892 407 V 2.546686 3.831720 408 V 2.574359 6.047443 409 V 2.582009 5.771438 410 V 2.582042 5.771990 411 V 2.618296 4.276896 412 V 2.633231 4.271593 413 V 2.633246 4.271645 414 V 2.642598 4.324198 415 V 2.642605 4.324373 416 V 2.646521 4.194641 417 V 2.647292 4.101344 418 V 2.657199 4.402655 419 V 2.657204 4.404204 420 V 2.661662 4.516266 421 V 2.661704 4.517613 422 V 2.689302 5.253159 423 V 2.713125 6.217677 424 V 2.718164 5.607002 425 V 2.718404 6.086602 426 V 2.718410 6.087247 427 V 2.724528 6.106917 428 V 2.724529 6.107084 429 V 2.731354 5.268083 430 V 2.754494 5.948619 431 V 2.759122 4.941812 432 V 2.759176 4.941921 433 V 2.803302 5.932532 434 V 2.803323 5.932580 435 V 2.833616 5.729233 436 V 2.837632 5.713307 437 V 2.837669 5.713289 438 V 2.843783 5.311912 439 V 2.858889 5.683916 440 V 2.861246 5.265932 441 V 2.861289 5.266104 442 V 2.946713 5.436338 443 V 2.946744 5.437476 444 V 2.948041 4.737020 445 V 2.958535 5.903049 446 V 2.958541 5.902753 447 V 2.973974 5.522723 448 V 2.981050 4.923201 449 V 2.981071 4.923134 450 V 2.993384 6.297425 451 V 3.003950 5.123583 452 V 3.016708 5.664956 453 V 3.016720 5.664425 454 V 3.040913 5.552714 455 V 3.040946 5.552950 456 V 3.051348 5.333946 457 V 3.051355 5.333570 458 V 3.053823 4.910811 459 V 3.091514 5.040362 460 V 3.109430 5.133006 461 V 3.109455 5.133218 462 V 3.138574 5.024797 463 V 3.139851 5.196751 464 V 3.139876 5.196084 465 V 3.144331 5.379372 466 V 3.144580 5.294701 467 V 3.144608 5.295490 468 V 3.166087 5.017746 469 V 3.185881 5.343522 470 V 3.185899 5.344188 471 V 3.210827 5.534320 472 V 3.210882 5.535603 473 V 3.224402 5.210566 474 V 3.227953 5.208603 475 V 3.227967 5.208656 476 V 3.236218 5.109532 477 V 3.242610 5.942980 478 V 3.257911 5.666617 479 V 3.257922 5.666201 480 V 3.262967 6.179333 481 V 3.278118 5.640970 482 V 3.278150 5.641497 483 V 3.281604 6.090501 484 V 3.315083 6.143500 485 V 3.315106 6.143818 486 V 3.338705 5.441997 487 V 3.355719 5.449522 488 V 3.355763 5.450983 489 V 3.359032 6.211756 490 V 3.368875 6.468248 491 V 3.368893 6.467040 492 V 3.375816 5.503551 493 V 3.399321 5.907442 494 V 3.399331 5.907757 495 V 3.405931 5.765523 496 V 3.405947 5.765336 497 V 3.418853 6.276604 498 V 3.429919 5.338567 499 V 3.429929 5.338396 500 V 3.439773 5.335734 501 V 3.449895 5.504120 502 V 3.454467 6.167808 503 V 3.454473 6.166500 504 V 3.458789 5.669240 505 V 3.458809 5.667834 506 V 3.473118 5.527953 507 V 3.482602 6.388382 508 V 3.486447 5.665320 509 V 3.486453 5.665619 510 V 3.513784 5.482747 511 V 3.513799 5.482503 512 V 3.518923 5.703340 513 V 3.534454 5.422375 514 V 3.534497 5.422433 515 V 3.537372 6.363945 516 V 3.563498 5.603586 517 V 3.595759 6.094732 518 V 3.595803 6.095231 519 V 3.610473 6.090564 520 V 3.610493 6.090310 521 V 3.611712 5.888027 522 V 3.614929 5.996467 523 V 3.631806 6.324207 524 V 3.633861 5.966587 525 V 3.633878 5.965843 526 V 3.640087 5.725569 527 V 3.643121 6.069559 528 V 3.643153 6.068239 529 V 3.684691 6.067868 530 V 3.684722 6.067970 531 V 3.694202 6.021212 532 V 3.694213 6.020605 533 V 3.711980 6.364582 534 V 3.733848 6.041970 535 V 3.748654 6.008743 536 V 3.753540 6.170362 537 V 3.753553 6.170473 538 V 3.769334 6.057439 539 V 3.769388 6.057723 540 V 3.781659 6.453183 541 V 3.799552 6.187154 542 V 3.799562 6.187071 543 V 3.811347 5.968424 544 V 3.811373 5.968465 545 V 3.813824 5.869145 546 V 3.827255 6.249536 547 V 3.832781 6.044490 548 V 3.832809 6.044277 549 V 3.837660 5.803095 550 V 3.860345 6.046967 551 V 3.860360 6.046739 552 V 3.882450 6.531485 553 V 3.940637 5.928053 554 V 3.940663 5.928222 555 V 4.014183 6.610697 556 V 4.014216 6.610854 557 V 4.028214 6.103224 558 V 4.041858 6.161348 559 V 4.041888 6.161319 560 V 4.142109 6.338512 561 V 4.142159 6.338547 562 V 4.152391 6.255902 563 V 4.315660 6.718948 564 V 4.411665 6.782451 565 V 4.411667 6.782457 566 V 4.431219 6.907716 567 V 4.466345 7.007218 568 V 4.466349 7.007269 569 V 4.501052 7.011632 570 V 4.589394 7.351466 571 V 4.589407 7.351493 572 V 4.669209 7.693222 573 V 4.674284 7.690706 574 V 4.674322 7.690746 575 V 4.683663 7.654304 576 V 4.975200 8.336590 577 V 4.975261 8.336781 578 V 5.146099 8.354953 579 V 5.155700 8.368976 580 V 5.155720 8.369000 581 V 23.473860 60.256997 582 V 23.630756 60.310216 583 V 23.630783 60.310227 584 V 23.766284 60.281222 585 V 23.853669 60.354903 586 V 23.853703 60.354925 587 V 23.881239 60.361775 588 V 23.889645 60.364133 589 V 23.889649 60.364140 590 V 23.914705 60.393074 591 V 23.948330 60.432876 592 V 23.959350 60.402384 593 V 23.959353 60.402369 594 V 23.981960 60.412297 595 V 24.026304 60.447854 596 V 24.026362 60.447859 597 V 24.036741 60.467902 598 V 24.036837 60.467896 599 V 24.100894 60.514300 Total kinetic energy from orbitals= 7.298174942425D+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: C19H15(+1) trityl cation Storage needed: 1094932 in NPA, 1457428 in NBO (********** available) GSVD: LWork= 194255 too small for GESVD, short by 141852 words or 141852 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99914 -10.16488 2 C 1 S Val( 2S) 0.95551 -0.30307 3 C 1 S Ryd( 4S) 0.00103 1.35887 4 C 1 S Ryd( 3S) 0.00007 0.50867 5 C 1 S Ryd( 5S) 0.00001 21.20138 6 C 1 px Val( 2p) 1.13212 -0.20445 7 C 1 px Ryd( 4p) 0.00554 0.89988 8 C 1 px Ryd( 3p) 0.00017 0.33713 9 C 1 px Ryd( 5p) 0.00006 3.08977 10 C 1 py Val( 2p) 1.05329 -0.19087 11 C 1 py Ryd( 4p) 0.00387 0.71634 12 C 1 py Ryd( 3p) 0.00025 0.43508 13 C 1 py Ryd( 5p) 0.00017 3.14623 14 C 1 pz Val( 2p) 1.03661 -0.22467 15 C 1 pz Ryd( 4p) 0.00273 0.61143 16 C 1 pz Ryd( 3p) 0.00021 0.29078 17 C 1 pz Ryd( 5p) 0.00004 2.84006 18 C 1 dxy Ryd( 3d) 0.00076 1.92936 19 C 1 dxy Ryd( 4d) 0.00024 3.18920 20 C 1 dxz Ryd( 3d) 0.00082 1.59656 21 C 1 dxz Ryd( 4d) 0.00028 3.01938 22 C 1 dyz Ryd( 3d) 0.00062 1.78722 23 C 1 dyz Ryd( 4d) 0.00016 3.03684 24 C 1 dx2y2 Ryd( 3d) 0.00058 2.02158 25 C 1 dx2y2 Ryd( 4d) 0.00049 3.21678 26 C 1 dz2 Ryd( 3d) 0.00067 1.59952 27 C 1 dz2 Ryd( 4d) 0.00007 2.86072 28 C 2 S Cor( 1S) 1.99916 -10.17508 29 C 2 S Val( 2S) 0.96592 -0.31234 30 C 2 S Ryd( 3S) 0.00086 1.16368 31 C 2 S Ryd( 4S) 0.00007 2.32312 32 C 2 S Ryd( 5S) 0.00001 19.81858 33 C 2 px Val( 2p) 1.05728 -0.19729 34 C 2 px Ryd( 4p) 0.00410 0.72931 35 C 2 px Ryd( 3p) 0.00023 0.36502 36 C 2 px Ryd( 5p) 0.00010 3.14714 37 C 2 py Val( 2p) 1.12634 -0.19312 38 C 2 py Ryd( 4p) 0.00568 0.87803 39 C 2 py Ryd( 3p) 0.00023 0.31239 40 C 2 py Ryd( 5p) 0.00007 3.25571 41 C 2 pz Val( 2p) 0.94208 -0.22137 42 C 2 pz Ryd( 4p) 0.00178 0.51599 43 C 2 pz Ryd( 3p) 0.00026 0.35436 44 C 2 pz Ryd( 5p) 0.00007 2.80576 45 C 2 dxy Ryd( 3d) 0.00066 1.82149 46 C 2 dxy Ryd( 4d) 0.00054 3.23843 47 C 2 dxz Ryd( 3d) 0.00098 1.89706 48 C 2 dxz Ryd( 4d) 0.00018 3.09160 49 C 2 dyz Ryd( 3d) 0.00078 1.67777 50 C 2 dyz Ryd( 4d) 0.00015 3.00141 51 C 2 dx2y2 Ryd( 3d) 0.00073 1.74830 52 C 2 dx2y2 Ryd( 4d) 0.00030 3.15399 53 C 2 dz2 Ryd( 3d) 0.00048 1.45508 54 C 2 dz2 Ryd( 4d) 0.00016 2.94284 55 C 3 S Cor( 1S) 1.99914 -10.16488 56 C 3 S Val( 2S) 0.95550 -0.30307 57 C 3 S Ryd( 4S) 0.00103 1.35885 58 C 3 S Ryd( 3S) 0.00007 0.50861 59 C 3 S Ryd( 5S) 0.00001 21.20135 60 C 3 px Val( 2p) 1.05406 -0.19967 61 C 3 px Ryd( 4p) 0.00379 0.70272 62 C 3 px Ryd( 3p) 0.00024 0.39684 63 C 3 px Ryd( 5p) 0.00012 3.07953 64 C 3 py Val( 2p) 1.13131 -0.19565 65 C 3 py Ryd( 4p) 0.00562 0.91348 66 C 3 py Ryd( 3p) 0.00018 0.37550 67 C 3 py Ryd( 5p) 0.00010 3.15627 68 C 3 pz Val( 2p) 1.03664 -0.22466 69 C 3 pz Ryd( 4p) 0.00274 0.61152 70 C 3 pz Ryd( 3p) 0.00021 0.29082 71 C 3 pz Ryd( 5p) 0.00004 2.84007 72 C 3 dxy Ryd( 3d) 0.00077 2.07934 73 C 3 dxy Ryd( 4d) 0.00043 3.22939 74 C 3 dxz Ryd( 3d) 0.00087 1.79943 75 C 3 dxz Ryd( 4d) 0.00013 3.06183 76 C 3 dyz Ryd( 3d) 0.00057 1.58438 77 C 3 dyz Ryd( 4d) 0.00032 2.99442 78 C 3 dx2y2 Ryd( 3d) 0.00058 1.87168 79 C 3 dx2y2 Ryd( 4d) 0.00030 3.17651 80 C 3 dz2 Ryd( 3d) 0.00067 1.59958 81 C 3 dz2 Ryd( 4d) 0.00007 2.86069 82 C 4 S Cor( 1S) 1.99906 -10.17565 83 C 4 S Val( 2S) 0.94784 -0.30755 84 C 4 S Ryd( 3S) 0.00142 1.11099 85 C 4 S Ryd( 4S) 0.00003 2.65812 86 C 4 S Ryd( 5S) 0.00001 19.53771 87 C 4 px Val( 2p) 1.12029 -0.21153 88 C 4 px Ryd( 4p) 0.00459 1.01632 89 C 4 px Ryd( 3p) 0.00012 0.47063 90 C 4 px Ryd( 5p) 0.00007 3.19521 91 C 4 py Val( 2p) 1.03198 -0.19476 92 C 4 py Ryd( 4p) 0.00298 0.82869 93 C 4 py Ryd( 3p) 0.00013 0.50611 94 C 4 py Ryd( 5p) 0.00013 3.32521 95 C 4 pz Val( 2p) 1.01346 -0.23020 96 C 4 pz Ryd( 4p) 0.00250 0.66205 97 C 4 pz Ryd( 3p) 0.00021 0.37631 98 C 4 pz Ryd( 5p) 0.00004 2.87645 99 C 4 dxy Ryd( 3d) 0.00077 1.87599 100 C 4 dxy Ryd( 4d) 0.00022 3.34665 101 C 4 dxz Ryd( 3d) 0.00098 1.50865 102 C 4 dxz Ryd( 4d) 0.00019 3.20636 103 C 4 dyz Ryd( 3d) 0.00070 1.66754 104 C 4 dyz Ryd( 4d) 0.00024 3.17773 105 C 4 dx2y2 Ryd( 3d) 0.00066 1.87333 106 C 4 dx2y2 Ryd( 4d) 0.00051 3.33900 107 C 4 dz2 Ryd( 3d) 0.00061 1.55868 108 C 4 dz2 Ryd( 4d) 0.00007 3.04213 109 C 5 S Cor( 1S) 1.99893 -10.18807 110 C 5 S Val( 2S) 0.87718 -0.28111 111 C 5 S Ryd( 4S) 0.00084 1.13369 112 C 5 S Ryd( 3S) 0.00002 0.71521 113 C 5 S Ryd( 5S) 0.00001 21.28481 114 C 5 px Val( 2p) 1.08531 -0.22898 115 C 5 px Ryd( 4p) 0.00547 0.94007 116 C 5 px Ryd( 3p) 0.00096 0.55800 117 C 5 px Ryd( 5p) 0.00010 3.15209 118 C 5 py Val( 2p) 1.08086 -0.22146 119 C 5 py Ryd( 4p) 0.00622 1.02075 120 C 5 py Ryd( 3p) 0.00095 0.59239 121 C 5 py Ryd( 5p) 0.00010 3.23200 122 C 5 pz Val( 2p) 1.06432 -0.25002 123 C 5 pz Ryd( 4p) 0.00133 0.57609 124 C 5 pz Ryd( 3p) 0.00038 0.34164 125 C 5 pz Ryd( 5p) 0.00006 2.80314 126 C 5 dxy Ryd( 3d) 0.00067 1.97041 127 C 5 dxy Ryd( 4d) 0.00062 3.50129 128 C 5 dxz Ryd( 3d) 0.00072 1.80622 129 C 5 dxz Ryd( 4d) 0.00023 3.30407 130 C 5 dyz Ryd( 3d) 0.00056 1.65445 131 C 5 dyz Ryd( 4d) 0.00019 3.30708 132 C 5 dx2y2 Ryd( 3d) 0.00049 1.97998 133 C 5 dx2y2 Ryd( 4d) 0.00061 3.55924 134 C 5 dz2 Ryd( 3d) 0.00063 1.49450 135 C 5 dz2 Ryd( 4d) 0.00018 3.27619 136 C 6 S Cor( 1S) 1.99906 -10.17565 137 C 6 S Val( 2S) 0.94784 -0.30756 138 C 6 S Ryd( 3S) 0.00142 1.11099 139 C 6 S Ryd( 4S) 0.00003 2.65834 140 C 6 S Ryd( 5S) 0.00001 19.53739 141 C 6 px Val( 2p) 1.01457 -0.20125 142 C 6 px Ryd( 4p) 0.00297 0.73784 143 C 6 px Ryd( 3p) 0.00014 0.46153 144 C 6 px Ryd( 5p) 0.00011 3.19631 145 C 6 py Val( 2p) 1.13771 -0.20502 146 C 6 py Ryd( 4p) 0.00459 1.10716 147 C 6 py Ryd( 3p) 0.00011 0.51513 148 C 6 py Ryd( 5p) 0.00009 3.32428 149 C 6 pz Val( 2p) 1.01344 -0.23021 150 C 6 pz Ryd( 4p) 0.00250 0.66199 151 C 6 pz Ryd( 3p) 0.00021 0.37626 152 C 6 pz Ryd( 5p) 0.00004 2.87643 153 C 6 dxy Ryd( 3d) 0.00066 2.01893 154 C 6 dxy Ryd( 4d) 0.00033 3.37294 155 C 6 dxz Ryd( 3d) 0.00094 1.69462 156 C 6 dxz Ryd( 4d) 0.00017 3.22109 157 C 6 dyz Ryd( 3d) 0.00075 1.48135 158 C 6 dyz Ryd( 4d) 0.00025 3.16291 159 C 6 dx2y2 Ryd( 3d) 0.00077 1.73055 160 C 6 dx2y2 Ryd( 4d) 0.00041 3.31284 161 C 6 dz2 Ryd( 3d) 0.00061 1.55871 162 C 6 dz2 Ryd( 4d) 0.00007 3.04210 163 H 7 S Val( 1S) 0.77214 -0.07411 164 H 7 S Ryd( 2S) 0.00092 0.52216 165 H 7 S Ryd( 3S) 0.00025 2.26189 166 H 7 px Ryd( 2p) 0.00011 2.37540 167 H 7 py Ryd( 2p) 0.00023 2.66239 168 H 7 pz Ryd( 2p) 0.00023 2.19838 169 C 8 S Cor( 1S) 1.99892 -10.23204 170 C 8 S Val( 2S) 0.88327 -0.30530 171 C 8 S Ryd( 4S) 0.00048 1.27471 172 C 8 S Ryd( 3S) 0.00002 0.67202 173 C 8 S Ryd( 5S) 0.00002 21.22334 174 C 8 px Val( 2p) 1.05440 -0.21091 175 C 8 px Ryd( 3p) 0.00472 0.84545 176 C 8 px Ryd( 4p) 0.00054 0.86296 177 C 8 px Ryd( 5p) 0.00008 3.55093 178 C 8 py Val( 2p) 1.05440 -0.21091 179 C 8 py Ryd( 3p) 0.00472 0.84548 180 C 8 py Ryd( 4p) 0.00054 0.86288 181 C 8 py Ryd( 5p) 0.00008 3.55088 182 C 8 pz Val( 2p) 0.73856 -0.26582 183 C 8 pz Ryd( 3p) 0.00760 0.47297 184 C 8 pz Ryd( 4p) 0.00042 0.51360 185 C 8 pz Ryd( 5p) 0.00002 3.06824 186 C 8 dxy Ryd( 3d) 0.00081 2.18284 187 C 8 dxy Ryd( 4d) 0.00063 3.67097 188 C 8 dxz Ryd( 3d) 0.00059 1.35343 189 C 8 dxz Ryd( 4d) 0.00015 3.26496 190 C 8 dyz Ryd( 3d) 0.00059 1.35341 191 C 8 dyz Ryd( 4d) 0.00015 3.26496 192 C 8 dx2y2 Ryd( 3d) 0.00081 2.18269 193 C 8 dx2y2 Ryd( 4d) 0.00063 3.67097 194 C 8 dz2 Ryd( 3d) 0.00125 1.90145 195 C 8 dz2 Ryd( 4d) 0.00013 3.31619 196 C 9 S Cor( 1S) 1.99893 -10.18810 197 C 9 S Val( 2S) 0.87719 -0.28113 198 C 9 S Ryd( 4S) 0.00084 1.13361 199 C 9 S Ryd( 3S) 0.00002 0.71521 200 C 9 S Ryd( 5S) 0.00001 21.28480 201 C 9 px Val( 2p) 1.08654 -0.23104 202 C 9 px Ryd( 4p) 0.00526 0.91802 203 C 9 px Ryd( 3p) 0.00096 0.54856 204 C 9 px Ryd( 5p) 0.00010 3.13025 205 C 9 py Val( 2p) 1.07966 -0.21941 206 C 9 py Ryd( 4p) 0.00643 1.04312 207 C 9 py Ryd( 3p) 0.00095 0.60190 208 C 9 py Ryd( 5p) 0.00010 3.25393 209 C 9 pz Val( 2p) 1.06428 -0.25005 210 C 9 pz Ryd( 4p) 0.00133 0.57585 211 C 9 pz Ryd( 3p) 0.00038 0.34151 212 C 9 pz Ryd( 5p) 0.00006 2.80272 213 C 9 dxy Ryd( 3d) 0.00061 1.97356 214 C 9 dxy Ryd( 4d) 0.00062 3.51906 215 C 9 dxz Ryd( 3d) 0.00077 1.84721 216 C 9 dxz Ryd( 4d) 0.00024 3.30320 217 C 9 dyz Ryd( 3d) 0.00051 1.61213 218 C 9 dyz Ryd( 4d) 0.00019 3.30774 219 C 9 dx2y2 Ryd( 3d) 0.00054 1.97745 220 C 9 dx2y2 Ryd( 4d) 0.00061 3.54179 221 C 9 dz2 Ryd( 3d) 0.00063 1.49471 222 C 9 dz2 Ryd( 4d) 0.00018 3.27637 223 C 10 S Cor( 1S) 1.99906 -10.17567 224 C 10 S Val( 2S) 0.94784 -0.30757 225 C 10 S Ryd( 3S) 0.00142 1.11100 226 C 10 S Ryd( 4S) 0.00003 2.65909 227 C 10 S Ryd( 5S) 0.00001 19.53667 228 C 10 px Val( 2p) 1.10847 -0.21261 229 C 10 px Ryd( 4p) 0.00448 0.97286 230 C 10 px Ryd( 3p) 0.00012 0.45770 231 C 10 px Ryd( 5p) 0.00006 3.16005 232 C 10 py Val( 2p) 1.04386 -0.19366 233 C 10 py Ryd( 4p) 0.00309 0.87227 234 C 10 py Ryd( 3p) 0.00012 0.51896 235 C 10 py Ryd( 5p) 0.00013 3.36069 236 C 10 pz Val( 2p) 1.01334 -0.23024 237 C 10 pz Ryd( 4p) 0.00250 0.66184 238 C 10 pz Ryd( 3p) 0.00021 0.37619 239 C 10 pz Ryd( 5p) 0.00004 2.87614 240 C 10 dxy Ryd( 3d) 0.00079 1.80736 241 C 10 dxy Ryd( 4d) 0.00026 3.33186 242 C 10 dxz Ryd( 3d) 0.00104 1.52841 243 C 10 dxz Ryd( 4d) 0.00017 3.21898 244 C 10 dyz Ryd( 3d) 0.00064 1.64707 245 C 10 dyz Ryd( 4d) 0.00025 3.16457 246 C 10 dx2y2 Ryd( 3d) 0.00064 1.94256 247 C 10 dx2y2 Ryd( 4d) 0.00048 3.35409 248 C 10 dz2 Ryd( 3d) 0.00061 1.55886 249 C 10 dz2 Ryd( 4d) 0.00007 3.04211 250 C 11 S Cor( 1S) 1.99914 -10.16488 251 C 11 S Val( 2S) 0.95550 -0.30308 252 C 11 S Ryd( 4S) 0.00103 1.35886 253 C 11 S Ryd( 3S) 0.00007 0.50855 254 C 11 S Ryd( 5S) 0.00001 21.20130 255 C 11 px Val( 2p) 1.05956 -0.20240 256 C 11 px Ryd( 4p) 0.00389 0.71233 257 C 11 px Ryd( 3p) 0.00023 0.38227 258 C 11 px Ryd( 5p) 0.00011 3.06206 259 C 11 py Val( 2p) 1.12596 -0.19292 260 C 11 py Ryd( 4p) 0.00553 0.90420 261 C 11 py Ryd( 3p) 0.00019 0.39002 262 C 11 py Ryd( 5p) 0.00012 3.17406 263 C 11 pz Val( 2p) 1.03653 -0.22470 264 C 11 pz Ryd( 4p) 0.00273 0.61118 265 C 11 pz Ryd( 3p) 0.00021 0.29073 266 C 11 pz Ryd( 5p) 0.00004 2.83977 267 C 11 dxy Ryd( 3d) 0.00071 2.08738 268 C 11 dxy Ryd( 4d) 0.00048 3.23260 269 C 11 dxz Ryd( 3d) 0.00093 1.78896 270 C 11 dxz Ryd( 4d) 0.00013 3.06567 271 C 11 dyz Ryd( 3d) 0.00051 1.59426 272 C 11 dyz Ryd( 4d) 0.00031 2.99004 273 C 11 dx2y2 Ryd( 3d) 0.00064 1.86393 274 C 11 dx2y2 Ryd( 4d) 0.00025 3.17377 275 C 11 dz2 Ryd( 3d) 0.00067 1.59966 276 C 11 dz2 Ryd( 4d) 0.00007 2.86083 277 C 12 S Cor( 1S) 1.99916 -10.17510 278 C 12 S Val( 2S) 0.96593 -0.31236 279 C 12 S Ryd( 3S) 0.00086 1.16376 280 C 12 S Ryd( 4S) 0.00007 2.32457 281 C 12 S Ryd( 5S) 0.00001 19.81701 282 C 12 px Val( 2p) 1.03834 -0.19843 283 C 12 px Ryd( 4p) 0.00366 0.68854 284 C 12 px Ryd( 3p) 0.00023 0.37956 285 C 12 px Ryd( 5p) 0.00011 3.11752 286 C 12 py Val( 2p) 1.14534 -0.19197 287 C 12 py Ryd( 4p) 0.00612 0.91896 288 C 12 py Ryd( 3p) 0.00022 0.29796 289 C 12 py Ryd( 5p) 0.00006 3.28570 290 C 12 pz Val( 2p) 0.94195 -0.22141 291 C 12 pz Ryd( 4p) 0.00178 0.51582 292 C 12 pz Ryd( 3p) 0.00026 0.35428 293 C 12 pz Ryd( 5p) 0.00007 2.80530 294 C 12 dxy Ryd( 3d) 0.00068 1.79962 295 C 12 dxy Ryd( 4d) 0.00047 3.21301 296 C 12 dxz Ryd( 3d) 0.00103 1.95672 297 C 12 dxz Ryd( 4d) 0.00019 3.11615 298 C 12 dyz Ryd( 3d) 0.00072 1.61705 299 C 12 dyz Ryd( 4d) 0.00014 2.97632 300 C 12 dx2y2 Ryd( 3d) 0.00071 1.77089 301 C 12 dx2y2 Ryd( 4d) 0.00038 3.18005 302 C 12 dz2 Ryd( 3d) 0.00048 1.45507 303 C 12 dz2 Ryd( 4d) 0.00016 2.94291 304 C 13 S Cor( 1S) 1.99914 -10.16489 305 C 13 S Val( 2S) 0.95550 -0.30307 306 C 13 S Ryd( 4S) 0.00103 1.35897 307 C 13 S Ryd( 3S) 0.00007 0.50861 308 C 13 S Ryd( 5S) 0.00001 21.20104 309 C 13 px Val( 2p) 1.12719 -0.20654 310 C 13 px Ryd( 4p) 0.00540 0.88314 311 C 13 px Ryd( 3p) 0.00018 0.33060 312 C 13 px Ryd( 5p) 0.00005 3.07095 313 C 13 py Val( 2p) 1.05833 -0.18878 314 C 13 py Ryd( 4p) 0.00402 0.73340 315 C 13 py Ryd( 3p) 0.00025 0.44169 316 C 13 py Ryd( 5p) 0.00018 3.16522 317 C 13 pz Val( 2p) 1.03653 -0.22471 318 C 13 pz Ryd( 4p) 0.00273 0.61118 319 C 13 pz Ryd( 3p) 0.00021 0.29070 320 C 13 pz Ryd( 5p) 0.00004 2.83970 321 C 13 dxy Ryd( 3d) 0.00071 1.88649 322 C 13 dxy Ryd( 4d) 0.00023 3.17870 323 C 13 dxz Ryd( 3d) 0.00090 1.61328 324 C 13 dxz Ryd( 4d) 0.00026 3.02880 325 C 13 dyz Ryd( 3d) 0.00054 1.76959 326 C 13 dyz Ryd( 4d) 0.00018 3.02675 327 C 13 dx2y2 Ryd( 3d) 0.00064 2.06513 328 C 13 dx2y2 Ryd( 4d) 0.00051 3.22782 329 C 13 dz2 Ryd( 3d) 0.00067 1.59976 330 C 13 dz2 Ryd( 4d) 0.00007 2.86083 331 C 14 S Cor( 1S) 1.99906 -10.17567 332 C 14 S Val( 2S) 0.94785 -0.30758 333 C 14 S Ryd( 3S) 0.00142 1.11095 334 C 14 S Ryd( 4S) 0.00003 2.65688 335 C 14 S Ryd( 5S) 0.00001 19.53899 336 C 14 px Val( 2p) 1.01691 -0.20371 337 C 14 px Ryd( 4p) 0.00308 0.73172 338 C 14 px Ryd( 3p) 0.00014 0.44990 339 C 14 px Ryd( 5p) 0.00010 3.16110 340 C 14 py Val( 2p) 1.13547 -0.20255 341 C 14 py Ryd( 4p) 0.00449 1.11361 342 C 14 py Ryd( 3p) 0.00011 0.52689 343 C 14 py Ryd( 5p) 0.00010 3.35989 344 C 14 pz Val( 2p) 1.01329 -0.23025 345 C 14 pz Ryd( 4p) 0.00250 0.66169 346 C 14 pz Ryd( 3p) 0.00021 0.37625 347 C 14 pz Ryd( 5p) 0.00004 2.87613 348 C 14 dxy Ryd( 3d) 0.00064 1.99921 349 C 14 dxy Ryd( 4d) 0.00041 3.36740 350 C 14 dxz Ryd( 3d) 0.00100 1.68925 351 C 14 dxz Ryd( 4d) 0.00015 3.23182 352 C 14 dyz Ryd( 3d) 0.00068 1.48600 353 C 14 dyz Ryd( 4d) 0.00027 3.15163 354 C 14 dx2y2 Ryd( 3d) 0.00079 1.75066 355 C 14 dx2y2 Ryd( 4d) 0.00033 3.31894 356 C 14 dz2 Ryd( 3d) 0.00061 1.55886 357 C 14 dz2 Ryd( 4d) 0.00007 3.04227 358 H 15 S Val( 1S) 0.77213 -0.07411 359 H 15 S Ryd( 2S) 0.00092 0.52214 360 H 15 S Ryd( 3S) 0.00025 2.26186 361 H 15 px Ryd( 2p) 0.00014 2.37540 362 H 15 py Ryd( 2p) 0.00020 2.66291 363 H 15 pz Ryd( 2p) 0.00023 2.19784 364 H 16 S Val( 1S) 0.76867 -0.06700 365 H 16 S Ryd( 2S) 0.00042 1.22525 366 H 16 S Ryd( 3S) 0.00016 1.60840 367 H 16 px Ryd( 2p) 0.00033 2.51264 368 H 16 py Ryd( 2p) 0.00006 2.43042 369 H 16 pz Ryd( 2p) 0.00024 2.10965 370 H 17 S Val( 1S) 0.77216 -0.06755 371 H 17 S Ryd( 2S) 0.00031 0.95165 372 H 17 S Ryd( 3S) 0.00016 1.85537 373 H 17 px Ryd( 2p) 0.00015 2.33413 374 H 17 py Ryd( 2p) 0.00033 2.67412 375 H 17 pz Ryd( 2p) 0.00014 2.00615 376 H 18 S Val( 1S) 0.76867 -0.06700 377 H 18 S Ryd( 2S) 0.00042 1.22522 378 H 18 S Ryd( 3S) 0.00016 1.60841 379 H 18 px Ryd( 2p) 0.00014 2.33049 380 H 18 py Ryd( 2p) 0.00026 2.61257 381 H 18 pz Ryd( 2p) 0.00024 2.10964 382 H 19 S Val( 1S) 0.77213 -0.07412 383 H 19 S Ryd( 2S) 0.00092 0.52213 384 H 19 S Ryd( 3S) 0.00025 2.26187 385 H 19 px Ryd( 2p) 0.00028 2.57430 386 H 19 py Ryd( 2p) 0.00006 2.46371 387 H 19 pz Ryd( 2p) 0.00023 2.19809 388 C 20 S Cor( 1S) 1.99893 -10.18809 389 C 20 S Val( 2S) 0.87720 -0.28113 390 C 20 S Ryd( 4S) 0.00084 1.13366 391 C 20 S Ryd( 3S) 0.00002 0.71527 392 C 20 S Ryd( 5S) 0.00001 21.28496 393 C 20 px Val( 2p) 1.07743 -0.21565 394 C 20 px Ryd( 4p) 0.00681 1.08344 395 C 20 px Ryd( 3p) 0.00095 0.61920 396 C 20 px Ryd( 5p) 0.00010 3.29368 397 C 20 py Val( 2p) 1.08874 -0.23479 398 C 20 py Ryd( 4p) 0.00489 0.87748 399 C 20 py Ryd( 3p) 0.00096 0.53150 400 C 20 py Ryd( 5p) 0.00010 3.09007 401 C 20 pz Val( 2p) 1.06430 -0.25003 402 C 20 pz Ryd( 4p) 0.00133 0.57595 403 C 20 pz Ryd( 3p) 0.00038 0.34170 404 C 20 pz Ryd( 5p) 0.00006 2.80274 405 C 20 dxy Ryd( 3d) 0.00045 1.98199 406 C 20 dxy Ryd( 4d) 0.00061 3.57068 407 C 20 dxz Ryd( 3d) 0.00043 1.53638 408 C 20 dxz Ryd( 4d) 0.00017 3.30931 409 C 20 dyz Ryd( 3d) 0.00085 1.92353 410 C 20 dyz Ryd( 4d) 0.00025 3.30175 411 C 20 dx2y2 Ryd( 3d) 0.00070 1.96869 412 C 20 dx2y2 Ryd( 4d) 0.00062 3.49001 413 C 20 dz2 Ryd( 3d) 0.00063 1.49459 414 C 20 dz2 Ryd( 4d) 0.00018 3.27629 415 C 21 S Cor( 1S) 1.99906 -10.17566 416 C 21 S Val( 2S) 0.94784 -0.30757 417 C 21 S Ryd( 3S) 0.00142 1.11097 418 C 21 S Ryd( 4S) 0.00003 2.65737 419 C 21 S Ryd( 5S) 0.00001 19.53850 420 C 21 px Val( 2p) 1.10543 -0.19554 421 C 21 px Ryd( 4p) 0.00390 1.05695 422 C 21 px Ryd( 3p) 0.00011 0.54584 423 C 21 px Ryd( 5p) 0.00012 3.42458 424 C 21 py Val( 2p) 1.04689 -0.21072 425 C 21 py Ryd( 4p) 0.00367 0.78820 426 C 21 py Ryd( 3p) 0.00014 0.43084 427 C 21 py Ryd( 5p) 0.00007 3.09604 428 C 21 pz Val( 2p) 1.01337 -0.23022 429 C 21 pz Ryd( 4p) 0.00250 0.66188 430 C 21 pz Ryd( 3p) 0.00021 0.37625 431 C 21 pz Ryd( 5p) 0.00004 2.87626 432 C 21 dxy Ryd( 3d) 0.00069 1.79814 433 C 21 dxy Ryd( 4d) 0.00051 3.32395 434 C 21 dxz Ryd( 3d) 0.00055 1.54066 435 C 21 dxz Ryd( 4d) 0.00030 3.13550 436 C 21 dyz Ryd( 3d) 0.00113 1.63504 437 C 21 dyz Ryd( 4d) 0.00013 3.24816 438 C 21 dx2y2 Ryd( 3d) 0.00073 1.95162 439 C 21 dx2y2 Ryd( 4d) 0.00022 3.36199 440 C 21 dz2 Ryd( 3d) 0.00061 1.55884 441 C 21 dz2 Ryd( 4d) 0.00007 3.04214 442 C 22 S Cor( 1S) 1.99914 -10.16488 443 C 22 S Val( 2S) 0.95550 -0.30307 444 C 22 S Ryd( 4S) 0.00103 1.35889 445 C 22 S Ryd( 3S) 0.00007 0.50859 446 C 22 S Ryd( 5S) 0.00001 21.20121 447 C 22 px Val( 2p) 1.08649 -0.18613 448 C 22 px Ryd( 4p) 0.00470 0.81233 449 C 22 px Ryd( 3p) 0.00023 0.43901 450 C 22 px Ryd( 5p) 0.00017 3.20216 451 C 22 py Val( 2p) 1.09897 -0.20918 452 C 22 py Ryd( 4p) 0.00472 0.80408 453 C 22 py Ryd( 3p) 0.00020 0.33328 454 C 22 py Ryd( 5p) 0.00005 3.03383 455 C 22 pz Val( 2p) 1.03657 -0.22469 456 C 22 pz Ryd( 4p) 0.00273 0.61131 457 C 22 pz Ryd( 3p) 0.00021 0.29077 458 C 22 pz Ryd( 5p) 0.00004 2.83985 459 C 22 dxy Ryd( 3d) 0.00055 1.91000 460 C 22 dxy Ryd( 4d) 0.00037 3.18745 461 C 22 dxz Ryd( 3d) 0.00040 1.68962 462 C 22 dxz Ryd( 4d) 0.00025 2.99884 463 C 22 dyz Ryd( 3d) 0.00104 1.69380 464 C 22 dyz Ryd( 4d) 0.00019 3.05696 465 C 22 dx2y2 Ryd( 3d) 0.00080 2.04136 466 C 22 dx2y2 Ryd( 4d) 0.00036 3.21872 467 C 22 dz2 Ryd( 3d) 0.00067 1.59968 468 C 22 dz2 Ryd( 4d) 0.00007 2.86073 469 C 23 S Cor( 1S) 1.99916 -10.17509 470 C 23 S Val( 2S) 0.96592 -0.31235 471 C 23 S Ryd( 3S) 0.00086 1.16375 472 C 23 S Ryd( 4S) 0.00007 2.32464 473 C 23 S Ryd( 5S) 0.00001 19.81695 474 C 23 px Val( 2p) 1.17984 -0.18988 475 C 23 px Ryd( 4p) 0.00691 0.99328 476 C 23 px Ryd( 3p) 0.00022 0.27160 477 C 23 px Ryd( 5p) 0.00005 3.33989 478 C 23 py Val( 2p) 1.00381 -0.20052 479 C 23 py Ryd( 4p) 0.00287 0.61413 480 C 23 py Ryd( 3p) 0.00024 0.40584 481 C 23 py Ryd( 5p) 0.00013 3.06317 482 C 23 pz Val( 2p) 0.94201 -0.22139 483 C 23 pz Ryd( 4p) 0.00178 0.51589 484 C 23 pz Ryd( 3p) 0.00026 0.35429 485 C 23 pz Ryd( 5p) 0.00007 2.80554 486 C 23 dxy Ryd( 3d) 0.00075 1.73415 487 C 23 dxy Ryd( 4d) 0.00026 3.13768 488 C 23 dxz Ryd( 3d) 0.00062 1.50770 489 C 23 dxz Ryd( 4d) 0.00013 2.93138 490 C 23 dyz Ryd( 3d) 0.00113 2.06657 491 C 23 dyz Ryd( 4d) 0.00020 3.16134 492 C 23 dx2y2 Ryd( 3d) 0.00065 1.83601 493 C 23 dx2y2 Ryd( 4d) 0.00059 3.25506 494 C 23 dz2 Ryd( 3d) 0.00048 1.45508 495 C 23 dz2 Ryd( 4d) 0.00016 2.94287 496 C 24 S Cor( 1S) 1.99914 -10.16488 497 C 24 S Val( 2S) 0.95550 -0.30307 498 C 24 S Ryd( 4S) 0.00103 1.35886 499 C 24 S Ryd( 3S) 0.00007 0.50862 500 C 24 S Ryd( 5S) 0.00001 21.20131 501 C 24 px Val( 2p) 1.09695 -0.18678 502 C 24 px Ryd( 4p) 0.00493 0.83873 503 C 24 px Ryd( 3p) 0.00022 0.43101 504 C 24 px Ryd( 5p) 0.00016 3.20359 505 C 24 py Val( 2p) 1.08852 -0.20855 506 C 24 py Ryd( 4p) 0.00448 0.77764 507 C 24 py Ryd( 3p) 0.00021 0.34125 508 C 24 py Ryd( 5p) 0.00006 3.03245 509 C 24 pz Val( 2p) 1.03658 -0.22469 510 C 24 pz Ryd( 4p) 0.00273 0.61131 511 C 24 pz Ryd( 3p) 0.00021 0.29075 512 C 24 pz Ryd( 5p) 0.00004 2.83991 513 C 24 dxy Ryd( 3d) 0.00055 1.96113 514 C 24 dxy Ryd( 4d) 0.00044 3.20118 515 C 24 dxz Ryd( 3d) 0.00040 1.66253 516 C 24 dxz Ryd( 4d) 0.00027 2.99321 517 C 24 dyz Ryd( 3d) 0.00104 1.72099 518 C 24 dyz Ryd( 4d) 0.00017 3.06267 519 C 24 dx2y2 Ryd( 3d) 0.00080 1.99013 520 C 24 dx2y2 Ryd( 4d) 0.00029 3.20496 521 C 24 dz2 Ryd( 3d) 0.00067 1.59966 522 C 24 dz2 Ryd( 4d) 0.00007 2.86074 523 C 25 S Cor( 1S) 1.99906 -10.17566 524 C 25 S Val( 2S) 0.94785 -0.30757 525 C 25 S Ryd( 3S) 0.00142 1.11095 526 C 25 S Ryd( 4S) 0.00003 2.65679 527 C 25 S Ryd( 5S) 0.00001 19.53915 528 C 25 px Val( 2p) 1.09126 -0.19417 529 C 25 px Ryd( 4p) 0.00368 1.01959 530 C 25 px Ryd( 3p) 0.00011 0.54456 531 C 25 px Ryd( 5p) 0.00013 3.42478 532 C 25 py Val( 2p) 1.06104 -0.21210 533 C 25 py Ryd( 4p) 0.00388 0.82546 534 C 25 py Ryd( 3p) 0.00014 0.43209 535 C 25 py Ryd( 5p) 0.00007 3.09591 536 C 25 pz Val( 2p) 1.01338 -0.23022 537 C 25 pz Ryd( 4p) 0.00250 0.66187 538 C 25 pz Ryd( 3p) 0.00021 0.37624 539 C 25 pz Ryd( 5p) 0.00004 2.87627 540 C 25 dxy Ryd( 3d) 0.00073 1.74927 541 C 25 dxy Ryd( 4d) 0.00048 3.31492 542 C 25 dxz Ryd( 3d) 0.00054 1.56556 543 C 25 dxz Ryd( 4d) 0.00029 3.13755 544 C 25 dyz Ryd( 3d) 0.00114 1.61016 545 C 25 dyz Ryd( 4d) 0.00013 3.24622 546 C 25 dx2y2 Ryd( 3d) 0.00069 2.00034 547 C 25 dx2y2 Ryd( 4d) 0.00026 3.37093 548 C 25 dz2 Ryd( 3d) 0.00061 1.55875 549 C 25 dz2 Ryd( 4d) 0.00007 3.04212 550 H 26 S Val( 1S) 0.77214 -0.07412 551 H 26 S Ryd( 2S) 0.00092 0.52215 552 H 26 S Ryd( 3S) 0.00025 2.26188 553 H 26 px Ryd( 2p) 0.00009 2.57640 554 H 26 py Ryd( 2p) 0.00025 2.46152 555 H 26 pz Ryd( 2p) 0.00023 2.19821 556 H 27 S Val( 1S) 0.76868 -0.06700 557 H 27 S Ryd( 2S) 0.00042 1.22522 558 H 27 S Ryd( 3S) 0.00016 1.60844 559 H 27 px Ryd( 2p) 0.00015 2.56773 560 H 27 py Ryd( 2p) 0.00025 2.37513 561 H 27 pz Ryd( 2p) 0.00024 2.10987 562 H 28 S Val( 1S) 0.77216 -0.06755 563 H 28 S Ryd( 2S) 0.00031 0.95166 564 H 28 S Ryd( 3S) 0.00016 1.85537 565 H 28 px Ryd( 2p) 0.00039 2.78377 566 H 28 py Ryd( 2p) 0.00009 2.22432 567 H 28 pz Ryd( 2p) 0.00014 2.00633 568 H 29 S Val( 1S) 0.76867 -0.06700 569 H 29 S Ryd( 2S) 0.00042 1.22516 570 H 29 S Ryd( 3S) 0.00016 1.60847 571 H 29 px Ryd( 2p) 0.00012 2.53954 572 H 29 py Ryd( 2p) 0.00028 2.40333 573 H 29 pz Ryd( 2p) 0.00024 2.10985 574 H 30 S Val( 1S) 0.77214 -0.07411 575 H 30 S Ryd( 2S) 0.00092 0.52216 576 H 30 S Ryd( 3S) 0.00025 2.26193 577 H 30 px Ryd( 2p) 0.00012 2.60719 578 H 30 py Ryd( 2p) 0.00023 2.43075 579 H 30 pz Ryd( 2p) 0.00023 2.19824 580 H 31 S Val( 1S) 0.77214 -0.07411 581 H 31 S Ryd( 2S) 0.00092 0.52214 582 H 31 S Ryd( 3S) 0.00025 2.26194 583 H 31 px Ryd( 2p) 0.00028 2.60508 584 H 31 py Ryd( 2p) 0.00006 2.43253 585 H 31 pz Ryd( 2p) 0.00023 2.19859 586 H 32 S Val( 1S) 0.76868 -0.06699 587 H 32 S Ryd( 2S) 0.00042 1.22512 588 H 32 S Ryd( 3S) 0.00016 1.60850 589 H 32 px Ryd( 2p) 0.00011 2.33392 590 H 32 py Ryd( 2p) 0.00028 2.60861 591 H 32 pz Ryd( 2p) 0.00024 2.11021 592 H 33 S Val( 1S) 0.77216 -0.06754 593 H 33 S Ryd( 2S) 0.00031 0.95172 594 H 33 S Ryd( 3S) 0.00016 1.85532 595 H 33 px Ryd( 2p) 0.00018 2.39424 596 H 33 py Ryd( 2p) 0.00030 2.61370 597 H 33 pz Ryd( 2p) 0.00014 2.00653 598 H 34 S Val( 1S) 0.76868 -0.06699 599 H 34 S Ryd( 2S) 0.00042 1.22521 600 H 34 S Ryd( 3S) 0.00016 1.60844 601 H 34 px Ryd( 2p) 0.00034 2.54415 602 H 34 py Ryd( 2p) 0.00006 2.39848 603 H 34 pz Ryd( 2p) 0.00024 2.11009 WARNING: 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 20 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 12 Population inversion found on atom C 13 Population inversion found on atom C 14 Population inversion found on atom C 20 Population inversion found on atom C 21 Population inversion found on atom C 22 Population inversion found on atom C 23 Population inversion found on atom C 24 Population inversion found on atom C 25 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.19552 1.99914 4.17752 0.01886 6.19552 C 2 -0.10921 1.99916 4.09162 0.01842 6.10921 C 3 -0.19552 1.99914 4.17752 0.01886 6.19552 C 4 -0.12977 1.99906 4.11356 0.01715 6.12977 C 5 -0.12795 1.99893 4.10767 0.02135 6.12795 C 6 -0.12978 1.99906 4.11357 0.01715 6.12978 H 7 0.22612 0.00000 0.77214 0.00175 0.77388 C 8 0.24550 1.99892 3.73063 0.02495 5.75450 C 9 -0.12795 1.99893 4.10768 0.02134 6.12795 C 10 -0.12973 1.99906 4.11352 0.01715 6.12973 C 11 -0.19554 1.99914 4.17755 0.01886 6.19554 C 12 -0.10915 1.99916 4.09157 0.01842 6.10915 C 13 -0.19554 1.99914 4.17755 0.01886 6.19554 C 14 -0.12973 1.99906 4.11352 0.01715 6.12973 H 15 0.22612 0.00000 0.77213 0.00175 0.77388 H 16 0.23011 0.00000 0.76867 0.00122 0.76989 H 17 0.22674 0.00000 0.77216 0.00110 0.77326 H 18 0.23011 0.00000 0.76867 0.00122 0.76989 H 19 0.22612 0.00000 0.77213 0.00175 0.77388 C 20 -0.12795 1.99893 4.10768 0.02134 6.12795 C 21 -0.12974 1.99906 4.11353 0.01715 6.12974 C 22 -0.19553 1.99914 4.17753 0.01886 6.19553 C 23 -0.10917 1.99916 4.09158 0.01842 6.10917 C 24 -0.19554 1.99914 4.17755 0.01886 6.19554 C 25 -0.12974 1.99906 4.11353 0.01715 6.12974 H 26 0.22611 0.00000 0.77214 0.00175 0.77389 H 27 0.23011 0.00000 0.76868 0.00122 0.76989 H 28 0.22674 0.00000 0.77216 0.00110 0.77326 H 29 0.23011 0.00000 0.76867 0.00122 0.76989 H 30 0.22612 0.00000 0.77214 0.00175 0.77388 H 31 0.22612 0.00000 0.77214 0.00175 0.77388 H 32 0.23010 0.00000 0.76868 0.00122 0.76990 H 33 0.22674 0.00000 0.77216 0.00110 0.77326 H 34 0.23010 0.00000 0.76868 0.00122 0.76990 ======================================================================= * Total * 1.00000 37.98240 89.63620 0.38140 128.00000 Natural Population -------------------------------------------------------- Core 37.98240 ( 99.9537% of 38) Valence 89.63620 ( 99.5958% of 90) Natural Minimal Basis 127.61860 ( 99.7020% of 128) Natural Rydberg Basis 0.38140 ( 0.2980% of 128) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.22)4p( 0.01) C 2 [core]2S( 0.97)2p( 3.13)4p( 0.01) C 3 [core]2S( 0.96)2p( 3.22)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.17)4p( 0.01) C 5 [core]2S( 0.88)2p( 3.23)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.17)4p( 0.01) H 7 1S( 0.77) C 8 [core]2S( 0.88)2p( 2.85)3p( 0.02) C 9 [core]2S( 0.88)2p( 3.23)4p( 0.01) C 10 [core]2S( 0.95)2p( 3.17)4p( 0.01) C 11 [core]2S( 0.96)2p( 3.22)4p( 0.01) C 12 [core]2S( 0.97)2p( 3.13)4p( 0.01) C 13 [core]2S( 0.96)2p( 3.22)4p( 0.01) C 14 [core]2S( 0.95)2p( 3.17)4p( 0.01) H 15 1S( 0.77) H 16 1S( 0.77) H 17 1S( 0.77) H 18 1S( 0.77) H 19 1S( 0.77) C 20 [core]2S( 0.88)2p( 3.23)4p( 0.01) C 21 [core]2S( 0.95)2p( 3.17)4p( 0.01) C 22 [core]2S( 0.96)2p( 3.22)4p( 0.01) C 23 [core]2S( 0.97)2p( 3.13)4p( 0.01) C 24 [core]2S( 0.96)2p( 3.22)4p( 0.01) C 25 [core]2S( 0.95)2p( 3.17)4p( 0.01) H 26 1S( 0.77) H 27 1S( 0.77) H 28 1S( 0.77) H 29 1S( 0.77) H 30 1S( 0.77) H 31 1S( 0.77) H 32 1S( 0.77) H 33 1S( 0.77) H 34 1S( 0.77) 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) 1.90 118.10906 9.89094 19 36 0 9 9 10 0.48 2(2) 1.90 118.10906 9.89094 19 36 0 9 9 10 0.48 3(1) 1.80 118.10906 9.89094 19 36 0 9 9 10 0.48 4(2) 1.80 118.10906 9.89094 19 36 0 9 9 10 0.48 5(1) 1.70 118.10906 9.89094 19 36 0 9 9 10 0.48 6(2) 1.70 118.10906 9.89094 19 36 0 9 9 10 0.48 7(1) 1.60 122.14678 5.85322 19 42 0 3 3 10 0.40 8(2) 1.60 122.14678 5.85322 19 42 0 3 3 10 0.40 9(1) 1.50 122.80617 5.19383 19 44 0 1 1 10 0.48 10(2) 1.50 122.36190 5.63810 19 43 0 2 2 10 0.48 11(3) 1.50 122.36186 5.63814 19 43 0 2 2 10 0.48 12(4) 1.50 121.91758 6.08242 19 42 0 3 3 10 0.48 13(5) 1.50 122.59117 5.40883 19 43 0 2 2 10 0.48 14(6) 1.50 122.14678 5.85322 19 42 0 3 3 10 0.40 15(7) 1.50 122.59117 5.40883 19 43 0 2 2 10 0.48 16(8) 1.50 122.59117 5.40883 19 43 0 2 2 10 0.48 17(9) 1.50 122.14678 5.85322 19 42 0 3 3 10 0.40 18(1) 1.50 122.80617 5.19383 19 44 0 1 1 10 0.48 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 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 20 -------------------------------------------------------- Core 37.98243 ( 99.954% of 38) Valence Lewis 84.82374 ( 94.249% of 90) ================== ============================ Total Lewis 122.80617 ( 95.942% of 128) ----------------------------------------------------- Valence non-Lewis 4.93169 ( 3.853% of 128) Rydberg non-Lewis 0.26214 ( 0.205% of 128) ================== ============================ Total non-Lewis 5.19383 ( 4.058% of 128) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97995) BD ( 1) C 1 - C 2 ( 50.22%) 0.7087* C 1 s( 35.19%)p 1.84( 64.70%)d 0.00( 0.11%) 0.0001 0.5931 -0.0119 -0.0026 -0.0005 -0.2303 -0.0286 -0.0062 -0.0019 -0.6589 0.0345 -0.0057 0.0004 -0.3972 -0.0044 -0.0056 -0.0012 0.0089 0.0063 0.0184 -0.0054 0.0209 0.0027 -0.0082 -0.0046 -0.0078 0.0033 ( 49.78%) 0.7055* C 2 s( 35.52%)p 1.81( 64.37%)d 0.00( 0.11%) 0.0000 0.5959 -0.0102 -0.0010 0.0001 0.2724 -0.0385 -0.0001 -0.0012 0.6347 0.0076 0.0105 0.0006 0.4057 -0.0198 0.0045 -0.0007 0.0032 0.0084 0.0121 -0.0028 0.0214 0.0030 -0.0157 -0.0029 -0.0110 0.0040 2. (1.97864) BD ( 1) C 1 - C 6 ( 49.54%) 0.7038* C 1 s( 35.73%)p 1.80( 64.16%)d 0.00( 0.12%) 0.0001 0.5976 -0.0108 0.0012 0.0007 -0.4192 -0.0201 -0.0077 -0.0032 0.6810 -0.0306 0.0064 0.0010 0.0057 -0.0240 -0.0025 -0.0014 -0.0233 -0.0049 0.0116 -0.0077 0.0025 -0.0033 -0.0046 -0.0045 -0.0182 -0.0001 ( 50.46%) 0.7104* C 6 s( 36.27%)p 1.75( 63.64%)d 0.00( 0.09%) 0.0000 0.6019 0.0204 0.0001 -0.0001 0.4474 -0.0357 0.0002 0.0006 -0.6589 -0.0075 0.0048 -0.0027 0.0147 -0.0226 0.0034 -0.0009 -0.0163 -0.0074 0.0065 -0.0055 0.0073 -0.0043 -0.0135 -0.0015 -0.0163 -0.0011 3. (1.97745) BD ( 1) C 1 - H 34 ( 61.53%) 0.7844* C 1 s( 28.95%)p 2.45( 71.01%)d 0.00( 0.04%) -0.0004 0.5377 0.0185 0.0014 -0.0002 0.7240 0.0153 -0.0031 -0.0021 -0.0289 -0.0000 0.0008 -0.0002 0.4298 0.0090 -0.0021 -0.0013 0.0007 -0.0005 0.0142 0.0055 0.0001 -0.0023 0.0117 0.0072 -0.0013 0.0004 ( 38.47%) 0.6202* H 34 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0011 0.0008 -0.0173 0.0005 -0.0105 4. (1.97996) BD ( 1) C 2 - C 3 ( 49.78%) 0.7055* C 2 s( 35.52%)p 1.81( 64.37%)d 0.00( 0.11%) 0.0000 0.5959 -0.0102 -0.0010 0.0001 -0.6929 0.0079 -0.0096 -0.0001 -0.0052 0.0384 0.0042 0.0014 -0.4018 0.0198 -0.0046 0.0007 -0.0090 0.0038 0.0244 0.0017 0.0029 -0.0037 0.0133 0.0080 -0.0109 0.0040 ( 50.22%) 0.7087* C 3 s( 35.19%)p 1.84( 64.70%)d 0.00( 0.11%) 0.0001 0.5931 -0.0119 -0.0026 -0.0005 0.6963 -0.0206 0.0076 0.0003 -0.0446 0.0398 0.0035 0.0019 0.3975 0.0044 0.0056 0.0012 0.0003 0.0011 0.0264 0.0004 0.0088 -0.0060 0.0122 0.0077 -0.0078 0.0033 5. (1.57443) BD ( 2) C 2 - C 3 ( 46.85%) 0.6844* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0018 -0.0002 -0.0010 -0.0003 -0.4747 -0.0055 0.0052 -0.0012 -0.3187 -0.0039 0.0030 -0.0007 0.8199 0.0087 -0.0091 0.0021 -0.0014 0.0018 -0.0122 -0.0012 0.0137 -0.0010 0.0124 0.0010 -0.0055 -0.0038 ( 53.15%) 0.7291* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0035 0.0006 -0.0010 0.0001 -0.4821 -0.0052 0.0057 -0.0003 -0.3250 -0.0031 0.0027 -0.0003 0.8132 0.0101 -0.0091 0.0006 -0.0105 -0.0000 0.0015 0.0022 0.0083 -0.0018 0.0005 -0.0017 0.0164 0.0015 6. (1.97942) BD ( 1) C 2 - H 33 ( 61.36%) 0.7834* C 2 s( 28.82%)p 2.47( 71.13%)d 0.00( 0.05%) 0.0004 -0.5366 -0.0166 -0.0017 0.0002 -0.4668 -0.0102 0.0030 0.0003 0.7022 0.0153 -0.0046 -0.0004 0.0015 0.0000 -0.0000 0.0000 0.0162 0.0076 0.0016 0.0016 0.0011 0.0010 0.0069 0.0032 0.0092 0.0040 ( 38.64%) 0.6216* H 33 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0006 -0.0008 0.0111 -0.0167 -0.0000 7. (1.97861) BD ( 1) C 3 - C 4 ( 49.54%) 0.7038* C 3 s( 35.73%)p 1.80( 64.16%)d 0.00( 0.12%) 0.0001 0.5976 -0.0108 0.0012 0.0007 -0.4615 0.0360 -0.0029 0.0003 0.6530 0.0066 0.0096 0.0033 -0.0101 0.0239 0.0026 0.0014 -0.0195 -0.0066 0.0068 -0.0061 0.0097 -0.0058 -0.0135 -0.0004 -0.0183 -0.0001 ( 50.46%) 0.7104* C 4 s( 36.27%)p 1.75( 63.63%)d 0.00( 0.09%) 0.0000 0.6019 0.0204 0.0001 -0.0001 0.4338 0.0208 -0.0045 0.0023 -0.6678 0.0299 0.0017 -0.0016 -0.0166 0.0226 -0.0034 0.0009 -0.0210 -0.0063 0.0092 -0.0060 0.0032 -0.0034 -0.0022 -0.0042 -0.0163 -0.0011 8. (1.97741) BD ( 1) C 3 - H 32 ( 61.53%) 0.7844* C 3 s( 28.95%)p 2.45( 71.01%)d 0.00( 0.04%) 0.0004 -0.5377 -0.0185 -0.0014 0.0002 0.2591 0.0060 -0.0006 -0.0010 0.6807 0.0142 -0.0032 -0.0018 0.4233 0.0089 -0.0021 -0.0013 -0.0088 -0.0049 -0.0056 0.0000 -0.0132 -0.0059 0.0077 0.0054 0.0012 -0.0004 ( 38.47%) 0.6202* H 32 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0011 -0.0008 -0.0063 -0.0161 -0.0105 9. (1.96861) BD ( 1) C 4 - C 5 ( 48.26%) 0.6947* C 4 s( 34.65%)p 1.88( 65.25%)d 0.00( 0.10%) 0.0001 0.5886 0.0034 -0.0007 0.0007 0.1986 0.0110 -0.0023 0.0018 0.6491 -0.0128 -0.0011 0.0003 0.4374 0.0060 -0.0041 0.0012 0.0087 0.0066 0.0161 -0.0032 0.0206 0.0039 -0.0086 -0.0054 -0.0085 0.0032 ( 51.74%) 0.7193* C 5 s( 33.54%)p 1.98( 66.40%)d 0.00( 0.06%) -0.0000 0.5791 0.0008 -0.0004 0.0002 -0.2767 0.0028 -0.0001 0.0004 -0.6686 -0.0041 -0.0066 -0.0007 -0.3744 0.0100 -0.0036 -0.0009 0.0038 0.0093 0.0104 -0.0010 0.0148 0.0052 -0.0062 -0.0056 -0.0090 0.0028 10. (1.97879) BD ( 1) C 4 - H 31 ( 61.38%) 0.7835* C 4 s( 28.91%)p 2.46( 71.03%)d 0.00( 0.06%) 0.0004 -0.5373 0.0194 -0.0002 0.0005 0.7229 0.0117 -0.0024 -0.0036 -0.0254 -0.0119 0.0003 -0.0003 0.4321 -0.0004 -0.0005 -0.0023 0.0042 -0.0018 -0.0196 -0.0027 -0.0006 0.0028 -0.0128 -0.0064 0.0043 -0.0023 ( 38.62%) 0.6214* H 31 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0009 -0.0011 -0.0141 0.0001 -0.0090 11. (1.96904) BD ( 1) C 5 - C 6 ( 51.73%) 0.7193* C 5 s( 33.57%)p 1.98( 66.37%)d 0.00( 0.06%) -0.0000 0.5794 0.0008 -0.0004 0.0002 0.7400 0.0030 0.0059 0.0005 0.0052 -0.0039 -0.0025 -0.0006 0.3404 -0.0096 0.0037 0.0009 -0.0019 0.0024 0.0177 0.0044 0.0039 -0.0028 0.0070 0.0107 -0.0089 0.0029 ( 48.27%) 0.6947* C 6 s( 34.66%)p 1.88( 65.24%)d 0.00( 0.10%) 0.0001 0.5887 0.0035 -0.0007 0.0007 -0.6777 0.0075 0.0019 -0.0010 0.0683 -0.0151 0.0017 -0.0016 -0.4337 -0.0060 0.0041 -0.0012 -0.0001 0.0007 0.0253 0.0023 0.0068 -0.0044 0.0122 0.0085 -0.0086 0.0032 12. (1.56215) BD ( 2) C 5 - C 6 ( 55.01%) 0.7417* C 5 s( 0.04%)p99.99( 99.95%)d 0.22( 0.01%) 0.0000 0.0207 0.0017 0.0003 -0.0001 -0.4109 -0.0082 0.0032 -0.0001 -0.2950 -0.0027 0.0066 -0.0008 0.8622 -0.0111 -0.0028 -0.0004 -0.0032 -0.0001 0.0024 0.0028 0.0012 -0.0004 -0.0018 -0.0043 0.0057 0.0042 ( 44.99%) 0.6708* C 6 s( 0.05%)p99.99( 99.91%)d 0.75( 0.04%) 0.0002 0.0215 0.0059 0.0007 0.0005 -0.5203 0.0017 -0.0014 -0.0017 -0.3157 -0.0031 0.0003 -0.0010 0.7929 -0.0026 0.0019 0.0022 0.0076 0.0015 -0.0043 -0.0019 -0.0027 -0.0002 0.0050 0.0008 -0.0159 -0.0024 13. (1.96855) BD ( 1) C 5 - C 8 ( 50.10%) 0.7078* C 5 s( 32.75%)p 2.05( 67.19%)d 0.00( 0.06%) 0.0001 0.5723 0.0009 0.0006 -0.0006 -0.4543 -0.0092 0.0014 -0.0003 0.6820 0.0139 -0.0021 0.0005 0.0031 -0.0000 -0.0000 -0.0000 -0.0145 -0.0098 0.0056 -0.0048 0.0037 -0.0032 -0.0061 -0.0041 -0.0129 -0.0024 ( 49.90%) 0.7064* C 8 s( 33.30%)p 2.00( 66.64%)d 0.00( 0.06%) -0.0000 0.5771 0.0011 -0.0000 0.0000 0.4511 0.0051 -0.0003 0.0004 -0.6803 -0.0077 0.0005 -0.0005 0.0000 -0.0000 0.0000 -0.0000 -0.0121 -0.0109 -0.0031 0.0005 -0.0021 0.0003 -0.0051 -0.0046 -0.0165 0.0020 14. (1.97877) BD ( 1) C 6 - H 7 ( 61.38%) 0.7835* C 6 s( 28.89%)p 2.46( 71.04%)d 0.00( 0.06%) -0.0004 0.5372 -0.0195 0.0002 -0.0005 0.2614 -0.0065 -0.0006 -0.0017 0.6778 0.0154 -0.0023 -0.0032 0.4271 -0.0004 -0.0005 -0.0023 0.0062 0.0058 0.0082 -0.0016 0.0178 0.0036 -0.0119 -0.0032 -0.0042 0.0023 ( 38.62%) 0.6214* H 7 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0009 0.0011 -0.0054 -0.0131 -0.0090 15. (1.96856) BD ( 1) C 8 - C 9 ( 49.90%) 0.7064* C 8 s( 33.31%)p 2.00( 66.63%)d 0.00( 0.06%) -0.0000 0.5771 0.0011 -0.0000 0.0000 0.3636 0.0041 -0.0003 0.0003 0.7308 0.0082 -0.0006 0.0006 0.0000 0.0000 0.0000 -0.0000 0.0104 0.0094 0.0033 -0.0005 -0.0017 0.0003 -0.0079 -0.0071 -0.0165 0.0020 ( 50.10%) 0.7078* C 9 s( 32.76%)p 2.05( 67.18%)d 0.00( 0.06%) 0.0001 0.5723 0.0009 0.0006 -0.0006 -0.3635 -0.0074 0.0011 -0.0003 -0.7344 -0.0149 0.0022 -0.0006 0.0031 -0.0000 -0.0000 -0.0000 0.0125 0.0085 -0.0060 0.0052 0.0030 -0.0026 -0.0095 -0.0064 -0.0129 -0.0024 16. (1.96856) BD ( 1) C 8 - C 20 ( 49.90%) 0.7064* C 8 s( 33.31%)p 2.00( 66.63%)d 0.00( 0.06%) -0.0000 0.5771 0.0011 -0.0000 0.0000 -0.8147 -0.0092 0.0006 -0.0006 -0.0505 -0.0006 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0016 0.0015 -0.0002 0.0000 0.0037 -0.0006 0.0130 0.0117 -0.0165 0.0020 ( 50.10%) 0.7078* C 20 s( 32.76%)p 2.05( 67.18%)d 0.00( 0.06%) 0.0001 0.5723 0.0009 0.0006 -0.0006 0.8180 0.0166 -0.0025 0.0006 0.0489 0.0010 -0.0001 0.0000 -0.0031 0.0000 0.0000 0.0000 0.0019 0.0013 0.0004 -0.0004 -0.0067 0.0058 0.0156 0.0105 -0.0129 -0.0024 17. (1.96905) BD ( 1) C 9 - C 10 ( 51.73%) 0.7193* C 9 s( 33.57%)p 1.98( 66.37%)d 0.00( 0.06%) -0.0000 0.5794 0.0008 -0.0004 0.0002 -0.3745 0.0019 -0.0007 0.0003 0.6384 0.0045 0.0063 0.0007 0.3402 -0.0096 0.0037 0.0009 -0.0051 -0.0105 -0.0122 0.0002 0.0134 0.0052 -0.0051 -0.0033 -0.0089 0.0029 ( 48.27%) 0.6947* C 10 s( 34.66%)p 1.88( 65.24%)d 0.00( 0.10%) 0.0001 0.5887 0.0035 -0.0007 0.0007 0.2798 0.0093 -0.0024 0.0019 -0.6212 0.0140 0.0008 -0.0001 -0.4334 -0.0060 0.0041 -0.0012 -0.0106 -0.0077 -0.0185 0.0027 0.0185 0.0042 -0.0062 -0.0036 -0.0086 0.0032 18. (1.56208) BD ( 2) C 9 - C 10 ( 55.01%) 0.7417* C 9 s( 0.04%)p99.99( 99.95%)d 0.23( 0.01%) 0.0000 0.0206 0.0017 0.0003 -0.0001 0.4605 0.0064 -0.0073 0.0007 -0.2082 -0.0057 -0.0005 0.0003 0.8624 -0.0111 -0.0028 -0.0004 0.0031 0.0037 -0.0022 -0.0011 0.0015 0.0026 -0.0019 0.0020 0.0057 0.0042 ( 44.99%) 0.6707* C 10 s( 0.05%)p99.99( 99.91%)d 0.75( 0.04%) 0.0002 0.0215 0.0059 0.0007 0.0005 0.5333 0.0018 0.0004 0.0017 -0.2925 0.0030 -0.0014 -0.0010 0.7932 -0.0026 0.0019 0.0022 -0.0081 -0.0014 0.0045 0.0011 -0.0023 -0.0015 0.0041 0.0009 -0.0159 -0.0024 19. (1.96872) BD ( 1) C 9 - C 14 ( 51.77%) 0.7195* C 9 s( 33.53%)p 1.98( 66.40%)d 0.00( 0.06%) -0.0000 0.5791 0.0008 -0.0004 0.0002 0.7176 0.0022 0.0058 0.0004 0.0946 0.0045 0.0032 0.0006 -0.3741 0.0100 -0.0036 -0.0009 0.0034 0.0002 -0.0180 -0.0040 0.0017 -0.0034 0.0064 0.0109 -0.0090 0.0028 ( 48.23%) 0.6945* C 14 s( 34.68%)p 1.88( 65.21%)d 0.00( 0.10%) 0.0001 0.5889 0.0035 -0.0007 0.0007 -0.6814 0.0054 0.0019 -0.0013 -0.1434 0.0161 -0.0013 0.0015 0.4086 0.0058 -0.0044 0.0011 0.0027 0.0013 -0.0260 -0.0019 0.0032 -0.0048 0.0118 0.0083 -0.0089 0.0033 20. (1.97860) BD ( 1) C 10 - C 11 ( 50.46%) 0.7104* C 10 s( 36.27%)p 1.75( 63.64%)d 0.00( 0.09%) 0.0000 0.6019 0.0204 0.0001 -0.0001 0.3469 0.0243 -0.0042 0.0021 0.7169 -0.0272 -0.0023 0.0018 0.0146 -0.0225 0.0034 -0.0009 0.0199 0.0050 -0.0095 0.0064 0.0020 -0.0026 -0.0073 -0.0056 -0.0163 -0.0011 ( 49.54%) 0.7038* C 11 s( 35.73%)p 1.80( 64.15%)d 0.00( 0.12%) 0.0001 0.5976 -0.0108 0.0012 0.0007 -0.3773 0.0366 -0.0017 0.0007 -0.7050 -0.0022 -0.0098 -0.0033 0.0103 -0.0239 -0.0026 -0.0014 0.0156 0.0063 -0.0079 0.0067 0.0088 -0.0050 -0.0179 -0.0020 -0.0183 -0.0001 21. (1.97877) BD ( 1) C 10 - H 19 ( 61.38%) 0.7835* C 10 s( 28.89%)p 2.46( 71.04%)d 0.00( 0.06%) 0.0004 -0.5372 0.0195 -0.0002 0.0005 0.7178 0.0101 -0.0023 -0.0036 0.1124 0.0133 -0.0006 -0.0002 -0.4269 0.0004 0.0005 0.0023 -0.0072 0.0002 0.0195 0.0023 0.0018 0.0031 -0.0114 -0.0067 0.0042 -0.0023 ( 38.62%) 0.6214* H 19 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0009 -0.0011 -0.0140 -0.0019 0.0090 22. (1.97996) BD ( 1) C 11 - C 12 ( 50.22%) 0.7087* C 11 s( 35.19%)p 1.84( 64.71%)d 0.00( 0.11%) 0.0001 0.5930 -0.0119 -0.0026 -0.0005 0.6856 -0.0155 0.0080 0.0006 0.1301 -0.0420 -0.0025 -0.0018 -0.3974 -0.0044 -0.0056 -0.0012 0.0027 0.0008 -0.0273 0.0003 0.0055 -0.0060 0.0119 0.0077 -0.0078 0.0033 ( 49.78%) 0.7055* C 12 s( 35.52%)p 1.81( 64.37%)d 0.00( 0.11%) 0.0000 0.5959 -0.0102 -0.0010 0.0001 -0.6884 0.0126 -0.0090 0.0001 -0.0802 -0.0372 -0.0054 -0.0014 0.4016 -0.0198 0.0046 -0.0007 0.0120 -0.0017 -0.0246 -0.0013 -0.0002 -0.0039 0.0107 0.0087 -0.0109 0.0040 23. (1.57440) BD ( 2) C 11 - C 12 ( 53.16%) 0.7291* C 11 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0035 -0.0006 0.0011 -0.0001 0.5183 0.0056 -0.0059 0.0003 -0.2625 -0.0024 0.0020 -0.0003 0.8135 0.0101 -0.0091 0.0006 -0.0103 0.0004 0.0025 0.0020 -0.0081 0.0021 0.0021 0.0016 -0.0164 -0.0015 ( 46.84%) 0.6844* C 12 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0018 0.0001 0.0010 0.0003 0.5101 0.0059 -0.0055 0.0012 -0.2572 -0.0032 0.0023 -0.0006 0.8203 0.0087 -0.0091 0.0021 -0.0044 0.0015 -0.0104 -0.0013 -0.0151 0.0008 -0.0116 -0.0014 0.0055 0.0038 24. (1.97741) BD ( 1) C 11 - H 18 ( 61.53%) 0.7844* C 11 s( 28.95%)p 2.45( 71.01%)d 0.00( 0.04%) 0.0004 -0.5377 -0.0185 -0.0014 0.0002 0.3413 0.0077 -0.0009 -0.0012 -0.6438 -0.0133 0.0031 0.0017 -0.4229 -0.0089 0.0021 0.0013 0.0104 0.0061 0.0072 0.0007 -0.0124 -0.0059 0.0053 0.0040 0.0012 -0.0004 ( 38.47%) 0.6202* H 18 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0011 -0.0008 -0.0083 0.0152 0.0105 25. (1.97995) BD ( 1) C 12 - C 13 ( 49.78%) 0.7055* C 12 s( 35.52%)p 1.81( 64.37%)d 0.00( 0.11%) 0.0000 0.5959 -0.0102 -0.0010 0.0001 0.3489 -0.0373 0.0012 -0.0011 -0.5964 -0.0123 -0.0105 -0.0008 -0.4052 0.0198 -0.0045 0.0007 -0.0070 -0.0088 -0.0146 0.0024 0.0198 0.0034 -0.0144 -0.0007 -0.0110 0.0040 ( 50.22%) 0.7087* C 13 s( 35.19%)p 1.84( 64.71%)d 0.00( 0.11%) 0.0001 0.5931 -0.0119 -0.0026 -0.0005 -0.3110 -0.0241 -0.0068 -0.0018 0.6261 -0.0377 0.0049 -0.0007 0.3953 0.0044 0.0056 0.0012 -0.0107 -0.0072 -0.0208 0.0050 0.0185 0.0034 -0.0058 -0.0029 -0.0078 0.0033 26. (1.97942) BD ( 1) C 12 - H 17 ( 61.36%) 0.7834* C 12 s( 28.82%)p 2.47( 71.13%)d 0.00( 0.05%) -0.0004 0.5366 0.0166 0.0017 -0.0002 0.3765 0.0082 -0.0025 -0.0002 0.7545 0.0164 -0.0049 -0.0005 0.0013 0.0000 -0.0000 0.0000 0.0140 0.0065 0.0018 0.0017 -0.0009 -0.0008 -0.0106 -0.0050 -0.0092 -0.0040 ( 38.64%) 0.6216* H 17 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0006 0.0008 -0.0089 -0.0180 0.0000 27. (1.97863) BD ( 1) C 13 - C 14 ( 49.54%) 0.7038* C 13 s( 35.73%)p 1.80( 64.16%)d 0.00( 0.12%) 0.0001 0.5976 -0.0108 0.0012 0.0007 -0.3330 -0.0238 -0.0069 -0.0031 -0.7271 0.0279 -0.0073 -0.0014 -0.0072 0.0240 0.0025 0.0014 0.0215 0.0037 -0.0118 0.0080 0.0010 -0.0023 -0.0102 -0.0055 -0.0183 -0.0001 ( 50.46%) 0.7104* C 14 s( 36.28%)p 1.75( 63.63%)d 0.00( 0.09%) 0.0000 0.6020 0.0204 0.0001 -0.0001 0.3605 -0.0363 0.0007 0.0002 0.7100 0.0031 -0.0047 0.0028 -0.0179 0.0225 -0.0034 0.0009 0.0124 0.0068 -0.0073 0.0059 0.0064 -0.0036 -0.0171 -0.0033 -0.0164 -0.0011 28. (1.64729) BD ( 2) C 13 - C 14 ( 51.53%) 0.7179* C 13 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0010 -0.0012 0.0018 -0.0001 -0.5293 -0.0061 0.0050 -0.0011 0.2497 0.0036 -0.0038 0.0000 -0.8104 -0.0075 0.0080 -0.0016 0.0004 0.0014 0.0084 0.0016 0.0095 0.0022 0.0112 0.0005 -0.0114 0.0006 ( 48.47%) 0.6962* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0024 0.0024 0.0008 0.0005 -0.5374 -0.0055 -0.0061 -0.0016 0.2545 0.0060 0.0026 0.0014 -0.8036 -0.0067 -0.0099 -0.0016 -0.0102 -0.0013 -0.0018 -0.0022 -0.0117 -0.0046 -0.0014 -0.0041 -0.0094 0.0015 29. (1.97745) BD ( 1) C 13 - H 16 ( 61.53%) 0.7844* C 13 s( 28.95%)p 2.45( 71.01%)d 0.00( 0.04%) -0.0004 0.5377 0.0185 0.0014 -0.0002 0.7143 0.0152 -0.0030 -0.0021 0.1183 0.0019 -0.0011 -0.0000 -0.4308 -0.0090 0.0022 0.0013 0.0022 0.0022 -0.0141 -0.0051 -0.0017 -0.0030 0.0116 0.0069 -0.0014 0.0004 ( 38.47%) 0.6202* H 16 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0011 0.0008 -0.0171 -0.0026 0.0105 30. (1.97879) BD ( 1) C 14 - H 15 ( 61.38%) 0.7835* C 14 s( 28.91%)p 2.46( 71.03%)d 0.00( 0.06%) 0.0004 -0.5373 0.0194 -0.0002 0.0005 -0.3399 0.0045 0.0009 0.0020 0.6390 0.0161 -0.0022 -0.0030 0.4315 -0.0004 -0.0005 -0.0023 0.0090 0.0065 0.0103 -0.0011 -0.0167 -0.0038 0.0100 0.0017 0.0043 -0.0023 ( 38.62%) 0.6214* H 15 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0009 -0.0011 0.0069 -0.0123 -0.0090 31. (1.96872) BD ( 1) C 20 - C 21 ( 51.77%) 0.7195* C 20 s( 33.54%)p 1.98( 66.40%)d 0.00( 0.06%) -0.0000 0.5791 0.0008 -0.0004 0.0002 -0.3665 -0.0050 -0.0052 -0.0008 -0.6241 -0.0003 -0.0041 -0.0001 0.3742 -0.0100 0.0036 0.0009 0.0070 0.0079 -0.0055 -0.0047 -0.0172 -0.0024 -0.0020 -0.0075 -0.0090 0.0028 ( 48.23%) 0.6945* C 21 s( 34.68%)p 1.88( 65.21%)d 0.00( 0.10%) 0.0001 0.5889 0.0035 -0.0007 0.0007 0.3974 -0.0169 0.0005 -0.0009 0.5717 0.0013 -0.0023 0.0017 -0.4087 -0.0058 0.0044 -0.0011 0.0103 0.0069 -0.0071 -0.0052 -0.0252 0.0002 -0.0062 -0.0048 -0.0089 0.0033 32. (1.96904) BD ( 1) C 20 - C 25 ( 51.73%) 0.7193* C 20 s( 33.57%)p 1.98( 66.37%)d 0.00( 0.06%) -0.0000 0.5794 0.0008 -0.0004 0.0002 -0.4422 -0.0049 -0.0056 -0.0008 0.5935 -0.0000 0.0031 0.0001 -0.3403 0.0096 -0.0037 -0.0009 -0.0072 -0.0097 0.0075 0.0049 -0.0165 -0.0018 -0.0001 -0.0052 -0.0089 0.0029 ( 48.27%) 0.6947* C 25 s( 34.66%)p 1.88( 65.24%)d 0.00( 0.10%) 0.0001 0.5887 0.0035 -0.0007 0.0007 0.4632 -0.0166 0.0002 -0.0006 -0.4995 -0.0031 0.0026 -0.0018 0.4336 0.0060 -0.0041 0.0012 -0.0118 -0.0080 0.0098 0.0049 -0.0243 0.0008 -0.0033 -0.0030 -0.0086 0.0032 33. (1.56210) BD ( 2) C 20 - C 25 ( 55.01%) 0.7417* C 20 s( 0.04%)p99.99( 99.95%)d 0.23( 0.01%) -0.0000 -0.0206 -0.0017 -0.0004 0.0001 -0.0125 -0.0028 -0.0033 0.0006 0.5054 0.0081 -0.0065 0.0006 0.8623 -0.0111 -0.0028 -0.0004 -0.0008 -0.0041 -0.0005 -0.0020 0.0026 0.0020 -0.0035 -0.0013 -0.0057 -0.0042 ( 44.99%) 0.6707* C 25 s( 0.05%)p99.99( 99.91%)d 0.75( 0.04%) -0.0002 -0.0215 -0.0059 -0.0007 -0.0005 -0.0619 0.0035 -0.0011 -0.0003 0.6053 0.0005 0.0009 0.0020 0.7930 -0.0026 0.0019 0.0022 0.0027 0.0004 0.0004 0.0010 -0.0051 -0.0016 0.0087 0.0016 0.0159 0.0024 34. (1.97863) BD ( 1) C 21 - C 22 ( 50.46%) 0.7104* C 21 s( 36.28%)p 1.75( 63.63%)d 0.00( 0.09%) 0.0000 0.6020 0.0204 0.0001 -0.0001 -0.7944 0.0113 0.0041 -0.0026 -0.0557 0.0346 -0.0025 0.0009 0.0178 -0.0225 0.0034 -0.0009 -0.0036 0.0024 0.0030 -0.0010 -0.0092 0.0069 0.0208 0.0072 -0.0163 -0.0011 ( 49.54%) 0.7038* C 22 s( 35.73%)p 1.80( 64.16%)d 0.00( 0.12%) 0.0001 0.5976 -0.0108 0.0012 0.0007 0.7993 -0.0164 0.0094 0.0025 0.0237 0.0327 0.0035 0.0023 0.0073 -0.0240 -0.0025 -0.0014 0.0076 -0.0014 -0.0037 0.0010 -0.0113 0.0083 0.0225 0.0065 -0.0183 -0.0001 35. (1.64729) BD ( 2) C 21 - C 22 ( 48.47%) 0.6962* C 21 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0025 0.0024 0.0008 0.0005 -0.0253 -0.0033 -0.0000 -0.0006 0.5943 0.0074 0.0066 0.0020 0.8034 0.0067 0.0099 0.0016 -0.0081 -0.0039 -0.0114 -0.0051 0.0029 -0.0002 -0.0063 0.0019 -0.0094 0.0015 ( 51.53%) 0.7178* C 22 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0010 -0.0012 0.0018 -0.0001 -0.0241 -0.0010 0.0015 0.0004 0.5850 0.0070 -0.0061 0.0010 0.8102 0.0075 -0.0080 0.0016 0.0083 0.0014 0.0120 0.0026 0.0040 0.0006 -0.0076 0.0007 -0.0114 0.0006 36. (1.97879) BD ( 1) C 21 - H 30 ( 61.38%) 0.7835* C 21 s( 28.91%)p 2.46( 71.03%)d 0.00( 0.06%) -0.0004 0.5373 -0.0194 0.0002 -0.0005 0.4562 0.0166 -0.0017 -0.0019 -0.5617 -0.0021 0.0017 0.0030 0.4317 -0.0004 -0.0005 -0.0023 -0.0134 -0.0057 0.0114 0.0039 -0.0160 -0.0004 0.0005 -0.0035 -0.0043 0.0023 ( 38.62%) 0.6214* H 30 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0009 0.0011 -0.0086 0.0112 -0.0090 37. (1.97996) BD ( 1) C 22 - C 23 ( 50.22%) 0.7087* C 22 s( 35.19%)p 1.84( 64.71%)d 0.00( 0.11%) 0.0001 0.5931 -0.0119 -0.0026 -0.0005 -0.4556 0.0442 -0.0018 0.0013 0.5300 0.0076 0.0082 0.0014 -0.3955 -0.0043 -0.0056 -0.0012 -0.0116 -0.0071 0.0089 0.0051 -0.0264 0.0033 -0.0037 -0.0031 -0.0078 0.0033 ( 49.78%) 0.7055* C 23 s( 35.52%)p 1.81( 64.37%)d 0.00( 0.11%) 0.0000 0.5959 -0.0102 -0.0010 0.0001 0.4135 0.0259 0.0092 0.0012 -0.5534 0.0296 -0.0052 0.0008 0.4055 -0.0198 0.0045 -0.0007 -0.0152 -0.0067 0.0125 0.0040 -0.0212 0.0009 0.0050 -0.0058 -0.0110 0.0040 38. (1.97745) BD ( 1) C 22 - H 29 ( 61.53%) 0.7844* C 22 s( 28.95%)p 2.45( 71.01%)d 0.00( 0.04%) 0.0004 -0.5377 -0.0185 -0.0014 0.0002 0.3871 0.0077 -0.0022 -0.0008 0.6117 0.0132 -0.0023 -0.0019 -0.4309 -0.0090 0.0022 0.0013 -0.0098 -0.0065 0.0070 0.0048 0.0123 0.0036 0.0065 0.0032 0.0014 -0.0004 ( 38.47%) 0.6202* H 29 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0011 -0.0008 -0.0091 -0.0148 0.0105 39. (1.97996) BD ( 1) C 23 - C 24 ( 49.78%) 0.7055* C 23 s( 35.52%)p 1.81( 64.37%)d 0.00( 0.11%) 0.0000 0.5959 -0.0102 -0.0010 0.0001 0.3419 0.0293 0.0085 0.0012 0.6028 -0.0261 0.0062 -0.0006 -0.4017 0.0198 -0.0046 0.0007 0.0160 0.0050 -0.0097 -0.0041 -0.0226 0.0004 0.0012 -0.0073 -0.0109 0.0040 ( 50.22%) 0.7087* C 24 s( 35.19%)p 1.84( 64.70%)d 0.00( 0.11%) 0.0001 0.5931 -0.0119 -0.0026 -0.0005 -0.3868 0.0447 -0.0008 0.0015 -0.5808 -0.0020 -0.0084 -0.0012 0.3974 0.0044 0.0056 0.0012 0.0104 0.0061 -0.0056 -0.0054 -0.0273 0.0027 -0.0064 -0.0048 -0.0078 0.0033 40. (1.57442) BD ( 2) C 23 - C 24 ( 46.85%) 0.6844* C 23 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0018 -0.0001 -0.0010 -0.0003 -0.0385 -0.0006 -0.0000 -0.0001 0.5702 0.0067 -0.0060 0.0014 0.8201 0.0087 -0.0091 0.0021 0.0114 -0.0001 0.0179 -0.0003 0.0037 0.0015 -0.0049 -0.0020 -0.0055 -0.0038 ( 53.15%) 0.7291* C 24 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0035 0.0006 -0.0010 0.0001 -0.0402 -0.0001 -0.0005 -0.0002 0.5798 0.0061 -0.0063 0.0004 0.8133 0.0101 -0.0091 0.0006 0.0057 -0.0015 0.0064 -0.0027 -0.0054 -0.0010 0.0089 0.0009 0.0164 0.0015 41. (1.97942) BD ( 1) C 23 - H 28 ( 61.36%) 0.7834* C 23 s( 28.82%)p 2.47( 71.13%)d 0.00( 0.05%) 0.0004 -0.5366 -0.0166 -0.0017 0.0002 0.8415 0.0183 -0.0055 -0.0005 0.0531 0.0011 -0.0004 -0.0000 0.0014 0.0000 -0.0000 0.0000 -0.0022 -0.0010 0.0002 0.0001 -0.0020 -0.0019 -0.0175 -0.0081 0.0092 0.0040 ( 38.64%) 0.6216* H 28 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0006 -0.0008 -0.0200 -0.0012 -0.0000 42. (1.97860) BD ( 1) C 24 - C 25 ( 49.54%) 0.7038* C 24 s( 35.73%)p 1.80( 64.15%)d 0.00( 0.12%) 0.0001 0.5976 -0.0108 0.0012 0.0007 0.7963 -0.0123 0.0097 0.0027 0.0731 -0.0345 -0.0023 -0.0019 -0.0102 0.0239 0.0026 0.0014 -0.0019 0.0030 0.0050 -0.0020 -0.0107 0.0081 0.0236 0.0059 -0.0183 -0.0001 ( 50.46%) 0.7104* C 25 s( 36.27%)p 1.75( 63.64%)d 0.00( 0.09%) 0.0000 0.6019 0.0204 0.0001 -0.0001 -0.7954 0.0155 0.0037 -0.0025 -0.0404 -0.0330 0.0030 -0.0012 -0.0147 0.0225 -0.0034 0.0009 0.0086 -0.0005 -0.0019 0.0001 -0.0096 0.0069 0.0194 0.0075 -0.0163 -0.0011 43. (1.97741) BD ( 1) C 24 - H 27 ( 61.53%) 0.7844* C 24 s( 28.95%)p 2.45( 71.01%)d 0.00( 0.04%) 0.0004 -0.5377 -0.0185 -0.0014 0.0002 0.4600 0.0093 -0.0025 -0.0011 -0.5649 -0.0123 0.0021 0.0018 0.4231 0.0089 -0.0021 -0.0013 0.0110 0.0071 -0.0086 -0.0051 0.0114 0.0029 0.0038 0.0015 0.0012 -0.0004 ( 38.47%) 0.6202* H 27 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0011 -0.0008 -0.0108 0.0135 -0.0105 44. (1.97877) BD ( 1) C 25 - H 26 ( 61.38%) 0.7835* C 25 s( 28.89%)p 2.46( 71.04%)d 0.00( 0.06%) -0.0004 0.5372 -0.0195 0.0002 -0.0005 0.3830 0.0162 -0.0015 -0.0015 0.6174 0.0042 -0.0019 -0.0032 -0.4269 0.0004 0.0005 0.0023 0.0132 0.0047 -0.0093 -0.0038 -0.0173 -0.0009 -0.0027 -0.0048 -0.0042 0.0023 ( 38.62%) 0.6214* H 26 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0009 0.0011 -0.0072 -0.0122 0.0090 45. (1.99914) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 46. (1.99917) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 47. (1.99914) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0003 -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 48. (1.99906) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 49. (1.99893) CR ( 1) C 5 s(100.00%) 1.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.99906) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0003 -0.0000 -0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 51. (1.99892) CR ( 1) C 8 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 52. (1.99893) CR ( 1) C 9 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 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (1.99906) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0004 -0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0001 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 54. (1.99914) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0003 0.0000 -0.0000 -0.0000 0.0002 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 55. (1.99917) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 56. (1.99914) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0004 0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0002 -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 57. (1.99906) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0002 -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 58. (1.99893) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 59. (1.99906) CR ( 1) C 21 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0003 -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 60. (1.99914) CR ( 1) C 22 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0002 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 61. (1.99917) CR ( 1) C 23 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0004 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 62. (1.99914) CR ( 1) C 24 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0002 -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 63. (1.99906) CR ( 1) C 25 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0004 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 64. (0.97377) LP ( 1) C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0021 -0.0010 0.0016 -0.0001 -0.4950 -0.0065 0.0052 -0.0009 -0.3133 -0.0048 0.0048 -0.0003 0.8100 0.0113 -0.0095 0.0014 0.0042 0.0000 -0.0082 -0.0008 0.0051 -0.0003 0.0088 0.0001 -0.0129 -0.0008 65. (0.93019) LP*( 1) C 4 s( 0.04%)p99.99( 99.94%)d 0.62( 0.02%) -0.0000 0.0195 0.0039 0.0008 0.0005 0.4979 0.0078 0.0036 0.0022 0.3608 0.0006 0.0031 0.0010 -0.7881 -0.0057 -0.0074 -0.0022 0.0060 -0.0009 -0.0056 -0.0026 0.0033 0.0019 0.0053 0.0022 -0.0110 -0.0005 66. (0.73900) LP*( 1) C 8 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9997 -0.0239 0.0053 0.0006 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 67. (0.00629) RY*( 1) C 1 s( 0.09%)p99.99( 91.26%)d99.70( 8.66%) -0.0000 0.0228 -0.0145 0.0101 -0.0059 -0.0315 0.8121 0.0426 0.0373 0.0042 0.0215 -0.0390 -0.0304 -0.0179 0.4955 0.0031 0.0132 -0.0316 0.0509 -0.0008 0.1226 0.0250 -0.0878 -0.0478 0.2275 -0.0411 0.0624 68. (0.00219) RY*( 2) C 1 s( 0.32%)p99.99( 99.37%)d 0.95( 0.30%) 0.0000 0.0016 -0.0139 0.0540 0.0108 0.0051 0.1712 0.0020 -0.0299 -0.0428 -0.9135 -0.1274 0.1890 -0.0137 -0.2641 -0.0464 0.0566 0.0017 0.0217 0.0024 0.0185 0.0264 0.0040 -0.0247 0.0280 -0.0044 0.0100 69. (0.00079) RY*( 3) C 1 s( 0.52%)p99.99( 82.91%)d31.72( 16.57%) 0.0000 -0.0005 -0.0398 0.0600 -0.0066 0.0049 -0.3996 0.1645 -0.0419 0.0023 -0.2701 0.1555 0.0034 -0.0075 0.6844 -0.2639 0.0729 -0.0567 -0.0006 0.2006 -0.0877 -0.0646 -0.0117 -0.1586 0.0488 0.2594 -0.1239 70. (0.00064) RY*( 4) C 1 s( 50.61%)p 0.09( 4.65%)d 0.88( 44.75%) -0.0000 0.0064 0.7038 -0.1025 0.0142 -0.0081 -0.1448 -0.0167 0.1318 0.0003 -0.0232 0.0369 -0.0332 -0.0045 -0.0136 0.0053 0.0674 -0.0088 0.0579 -0.3104 0.2454 0.1036 -0.0781 -0.4350 0.2804 -0.0463 0.0245 71. (0.00040) RY*( 5) C 1 s( 4.71%)p 7.31( 34.39%)d12.94( 60.90%) 0.0000 -0.0032 0.1750 0.1266 0.0203 -0.0040 0.1028 -0.1083 -0.0327 -0.0022 0.0432 0.3732 0.3941 -0.0047 -0.0088 0.0897 0.1264 0.1746 -0.6064 0.0973 -0.2212 0.1883 -0.3101 0.0294 -0.0309 -0.0075 -0.1375 72. (0.00026) RY*( 6) C 1 s( 0.30%)p 6.67( 1.97%)d99.99( 97.73%) 0.0000 -0.0007 0.0222 0.0486 -0.0100 -0.0010 0.0163 0.0041 -0.0260 -0.0004 0.0142 0.0211 -0.0690 0.0026 -0.0382 0.0681 0.0852 -0.4009 -0.1360 -0.1129 -0.1680 0.5514 0.3929 0.1848 0.2326 0.4173 0.1903 73. (0.00013) RY*( 7) C 1 s( 23.02%)p 0.14( 3.17%)d 3.21( 73.81%) -0.0000 0.0192 0.4420 -0.1796 0.0462 -0.0260 0.0625 0.0384 0.0893 -0.0031 -0.0513 -0.0712 -0.0388 -0.0161 0.0556 0.0037 0.0715 0.0934 -0.0917 -0.0291 0.0913 -0.4083 0.0777 0.6335 -0.0684 0.3499 -0.1033 74. (0.00009) RY*( 8) C 1 s( 16.72%)p 2.21( 37.03%)d 2.77( 46.24%) 75. (0.00005) RY*( 9) C 1 s( 3.88%)p15.12( 58.61%)d 9.68( 37.51%) 76. (0.00005) RY*(10) C 1 s( 38.12%)p 0.45( 17.32%)d 1.17( 44.56%) 77. (0.00001) RY*(11) C 1 s( 9.68%)p 4.13( 39.97%)d 5.20( 50.35%) 78. (0.00002) RY*(12) C 1 s( 16.72%)p 2.11( 35.32%)d 2.87( 47.96%) 79. (0.00002) RY*(13) C 1 s( 4.73%)p17.27( 81.62%)d 2.89( 13.65%) 80. (0.00001) RY*(14) C 1 s( 4.00%)p 3.98( 15.93%)d20.00( 80.06%) 81. (0.00001) RY*(15) C 1 s( 4.26%)p19.58( 83.49%)d 2.87( 12.25%) 82. (0.00000) RY*(16) C 1 s( 84.04%)p 0.06( 4.95%)d 0.13( 11.01%) 83. (0.00001) RY*(17) C 1 s( 3.52%)p19.34( 68.11%)d 8.06( 28.37%) 84. (0.00000) RY*(18) C 1 s( 5.95%)p 3.06( 18.17%)d12.76( 75.88%) 85. (0.00001) RY*(19) C 1 s( 25.52%)p 0.45( 11.58%)d 2.46( 62.89%) 86. (0.00000) RY*(20) C 1 s( 1.76%)p51.05( 89.89%)d 4.74( 8.35%) 87. (0.00000) RY*(21) C 1 s( 1.12%)p14.43( 16.19%)d73.73( 82.69%) 88. (0.00000) RY*(22) C 1 s( 0.55%)p 7.66( 4.25%)d99.99( 95.20%) 89. (0.00613) RY*( 1) C 2 s( 0.78%)p99.99( 89.67%)d12.26( 9.55%) 0.0000 -0.0213 0.0644 -0.0565 -0.0027 0.0190 -0.5210 -0.0411 -0.0176 -0.0287 0.7858 0.0620 0.0266 0.0000 0.0001 0.0000 0.0000 -0.0376 0.2114 -0.0815 0.1381 -0.0540 0.0915 -0.0159 0.0893 0.0113 0.0638 90. (0.00205) RY*( 2) C 2 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 -0.0000 0.0000 0.0001 0.0000 0.0314 0.6485 0.0107 -0.1644 0.0208 0.4299 0.0072 -0.1090 0.0265 0.5776 -0.0026 -0.1348 0.0099 -0.0093 -0.0066 0.0083 0.0105 -0.0122 -0.0245 0.0214 0.0007 0.0005 91. (0.00066) RY*( 3) C 2 s( 0.02%)p99.99( 79.21%)d99.99( 20.76%) -0.0000 -0.0003 -0.0053 0.0128 0.0031 0.0009 -0.4113 0.0936 -0.0855 0.0005 -0.2743 0.0681 -0.0559 -0.0032 0.6442 -0.3080 0.1186 0.0663 -0.0753 0.1899 -0.0267 -0.2376 0.0747 -0.2752 0.1317 0.0603 0.0454 92. (0.00062) RY*( 4) C 2 s( 40.20%)p 0.08( 3.12%)d 1.41( 56.67%) -0.0000 0.0074 0.6303 -0.0603 0.0331 -0.0029 -0.0793 0.0167 0.0606 0.0046 0.1067 -0.0232 -0.0945 -0.0002 0.0093 -0.0049 0.0016 0.4809 -0.3774 0.1527 -0.1035 0.0962 -0.0678 0.1985 -0.1564 0.2106 -0.1922 93. (0.00055) RY*( 5) C 2 s( 0.00%)p 1.00( 42.66%)d 1.34( 57.34%) -0.0000 -0.0000 0.0017 0.0029 0.0009 -0.0001 -0.0125 0.3961 0.1584 -0.0001 -0.0079 0.2640 0.1045 0.0002 0.1556 0.3484 0.1349 -0.1038 0.2083 0.1272 -0.2189 -0.1783 0.3376 0.2229 -0.5092 0.0158 0.0103 94. (0.00039) RY*( 6) C 2 s( 1.98%)p 0.55( 1.10%)d48.91( 96.92%) -0.0000 -0.0020 0.0395 0.1303 0.0356 -0.0042 0.0351 -0.0476 0.0125 -0.0026 0.0325 0.0312 -0.0092 0.0073 -0.0666 0.0214 -0.0146 -0.3720 -0.2250 0.2423 0.1575 0.2018 0.0840 -0.1339 -0.0967 0.6534 0.4414 95. (0.00013) RY*( 7) C 2 s( 31.48%)p 0.16( 4.93%)d 2.02( 63.59%) -0.0000 0.0214 0.4562 -0.3259 0.0050 -0.0179 0.0773 0.0923 -0.0167 0.0268 -0.1157 -0.1395 0.0252 0.0002 -0.0007 0.0002 -0.0002 -0.3460 -0.0344 -0.5644 0.1208 -0.3738 0.0799 -0.1460 -0.0146 0.1157 -0.0273 96. (0.00009) RY*( 8) C 2 s( 38.00%)p 0.82( 31.28%)d 0.81( 30.72%) 97. (0.00004) RY*( 9) C 2 s( 0.00%)p 1.00( 45.98%)d 1.17( 54.02%) 98. (0.00002) RY*(10) C 2 s( 70.10%)p 0.05( 3.81%)d 0.37( 26.10%) 99. (0.00002) RY*(11) C 2 s( 2.50%)p 4.83( 12.07%)d34.17( 85.43%) 100. (0.00000) RY*(12) C 2 s( 0.37%)p99.99( 87.10%)d34.30( 12.53%) 101. (0.00001) RY*(13) C 2 s( 9.37%)p 6.61( 61.92%)d 3.06( 28.70%) 102. (0.00000) RY*(14) C 2 s( 86.06%)p 0.07( 5.68%)d 0.10( 8.26%) 103. (0.00000) RY*(15) C 2 s( 2.30%)p29.83( 68.71%)d12.59( 28.99%) 104. (0.00000) RY*(16) C 2 s( 1.80%)p 4.80( 8.62%)d49.91( 89.59%) 105. (0.00000) RY*(17) C 2 s( 0.64%)p28.35( 18.09%)d99.99( 81.27%) 106. (0.00000) RY*(18) C 2 s( 1.38%)p 6.09( 8.39%)d65.57( 90.24%) 107. (0.00000) RY*(19) C 2 s( 1.07%)p65.36( 69.86%)d27.19( 29.07%) 108. (0.00001) RY*(20) C 2 s( 11.59%)p 5.98( 69.30%)d 1.65( 19.11%) 109. (0.00000) RY*(21) C 2 s( 0.30%)p99.99( 88.13%)d38.87( 11.57%) 110. (0.00000) RY*(22) C 2 s( 0.21%)p 3.40( 0.71%)d99.99( 99.08%) 111. (0.00629) RY*( 1) C 3 s( 0.09%)p99.99( 91.26%)d99.97( 8.66%) -0.0000 0.0228 -0.0144 0.0101 -0.0059 0.0081 -0.3360 0.0194 0.0135 0.0305 -0.7396 -0.0544 -0.0462 0.0185 -0.4954 -0.0031 -0.0131 -0.0562 0.1986 0.0224 -0.0333 -0.0103 0.1473 0.0109 -0.1218 -0.0414 0.0623 112. (0.00219) RY*( 2) C 3 s( 0.32%)p99.99( 99.37%)d 0.95( 0.31%) -0.0000 0.0016 -0.0139 0.0541 0.0107 0.0376 0.7750 0.1165 -0.1624 -0.0212 -0.5132 -0.0515 0.1012 0.0134 0.2635 0.0465 -0.0567 -0.0167 0.0353 0.0258 0.0112 -0.0082 0.0151 0.0180 -0.0043 -0.0037 0.0101 113. (0.00080) RY*( 3) C 3 s( 0.60%)p99.99( 82.34%)d28.21( 17.05%) 0.0000 -0.0005 -0.0454 0.0627 -0.0067 -0.0025 0.4016 -0.2082 0.0152 -0.0025 0.2612 -0.0906 0.0419 0.0047 -0.6829 0.2612 -0.0757 -0.1544 0.0335 0.0360 -0.0352 0.2014 -0.0900 0.0514 -0.0440 0.2756 -0.1176 114. (0.00064) RY*( 4) C 3 s( 50.49%)p 0.09( 4.77%)d 0.89( 44.74%) -0.0000 0.0064 0.7030 -0.1023 0.0141 0.0026 0.0824 -0.0294 -0.0210 0.0073 0.1272 0.0286 -0.1340 0.0050 0.0061 -0.0018 -0.0674 -0.3186 0.2415 -0.0293 0.0208 -0.3213 0.2582 0.3011 -0.1516 -0.0473 0.0217 115. (0.00040) RY*( 5) C 3 s( 4.76%)p 7.22( 34.40%)d12.77( 60.84%) -0.0000 -0.0032 0.1762 0.1271 0.0202 0.0039 -0.0815 -0.3011 -0.3488 0.0030 -0.0788 0.2454 0.1833 0.0043 0.0118 -0.0918 -0.1278 0.1403 -0.4432 0.2201 -0.3659 0.0091 -0.0884 0.0964 -0.4184 -0.0003 -0.1333 116. (0.00030) RY*( 6) C 3 s( 0.25%)p 9.56( 2.41%)d99.99( 97.34%) -0.0000 -0.0004 0.0285 0.0404 -0.0084 0.0039 -0.0333 -0.0061 0.0798 0.0031 -0.0164 0.0018 -0.0077 -0.0079 0.0627 -0.0751 -0.0811 -0.1435 0.0812 0.4550 0.3055 -0.3287 -0.2990 -0.4206 -0.2539 0.4102 0.1966 117. (0.00013) RY*( 7) C 3 s( 23.02%)p 0.14( 3.16%)d 3.21( 73.82%) -0.0000 0.0192 0.4418 -0.1802 0.0465 0.0130 0.0228 0.0513 0.0004 0.0228 -0.0774 -0.0633 -0.0971 0.0160 -0.0554 -0.0034 -0.0708 0.5205 -0.1133 -0.3907 0.1050 0.1340 0.0564 -0.3717 -0.0165 0.3468 -0.1045 118. (0.00009) RY*( 8) C 3 s( 16.74%)p 2.21( 37.07%)d 2.76( 46.19%) 119. (0.00005) RY*( 9) C 3 s( 38.27%)p 0.43( 16.49%)d 1.18( 45.24%) 120. (0.00005) RY*(10) C 3 s( 3.75%)p15.87( 59.43%)d 9.83( 36.83%) 121. (0.00002) RY*(11) C 3 s( 0.90%)p46.75( 42.07%)d63.38( 57.03%) 122. (0.00001) RY*(12) C 3 s( 44.40%)p 0.09( 4.04%)d 1.16( 51.56%) 123. (0.00001) RY*(13) C 3 s( 7.76%)p 4.37( 33.89%)d 7.52( 58.35%) 124. (0.00001) RY*(14) C 3 s( 5.42%)p 9.29( 50.32%)d 8.17( 44.27%) 125. (0.00001) RY*(15) C 3 s( 3.78%)p19.61( 74.05%)d 5.87( 22.17%) 126. (0.00000) RY*(16) C 3 s( 3.03%)p10.97( 33.23%)d21.04( 63.74%) 127. (0.00001) RY*(17) C 3 s( 3.96%)p17.39( 68.85%)d 6.87( 27.19%) 128. (0.00000) RY*(18) C 3 s( 0.39%)p35.83( 13.97%)d99.99( 85.64%) 129. (0.00000) RY*(19) C 3 s( 1.14%)p80.14( 91.01%)d 6.92( 7.86%) 130. (0.00001) RY*(20) C 3 s( 3.92%)p13.63( 53.39%)d10.90( 42.69%) 131. (0.00000) RY*(21) C 3 s( 87.01%)p 0.03( 2.32%)d 0.12( 10.67%) 132. (0.00000) RY*(22) C 3 s( 0.15%)p15.62( 2.35%)d99.99( 97.49%) 133. (0.00555) RY*( 1) C 4 s( 0.56%)p99.99( 91.32%)d14.62( 8.12%) 0.0000 -0.0160 0.0676 0.0267 0.0029 -0.0260 0.8198 -0.0073 0.0229 0.0064 -0.1525 -0.0479 0.0007 -0.0090 0.4620 -0.0274 0.0061 -0.0016 -0.0036 -0.0111 -0.1073 -0.0361 0.1018 0.0546 -0.2302 0.0230 -0.0370 134. (0.00202) RY*( 2) C 4 s( 0.29%)p99.99( 95.22%)d15.25( 4.48%) 0.0000 0.0178 0.0479 0.0154 -0.0095 0.0000 0.0815 0.0103 -0.0512 -0.0277 -0.8965 0.0537 0.1121 -0.0093 -0.3487 0.0327 0.0100 -0.0593 -0.0303 -0.0042 0.0031 0.0682 -0.1006 -0.1111 0.0873 -0.0738 0.0140 135. (0.00114) RY*( 3) C 4 s( 0.87%)p98.07( 85.58%)d15.52( 13.54%) -0.0000 -0.0025 0.0930 -0.0021 -0.0078 0.0017 -0.4378 -0.1652 -0.0468 0.0018 -0.2801 -0.0651 -0.0260 -0.0075 0.6924 0.2657 0.0351 0.0940 0.0475 -0.0550 0.0663 -0.0900 -0.1448 -0.0295 -0.0860 -0.2818 -0.0129 136. (0.00071) RY*( 4) C 4 s( 57.16%)p 0.08( 4.84%)d 0.66( 38.01%) 0.0000 -0.0066 0.7555 -0.0119 -0.0260 -0.0111 -0.1115 -0.0050 0.0656 0.0072 -0.0016 -0.0314 -0.0166 -0.0011 -0.1714 0.0021 0.0277 -0.0136 0.0449 0.3249 -0.2056 -0.1777 0.0475 0.3300 -0.2941 -0.0097 -0.0262 137. (0.00043) RY*( 5) C 4 s( 12.78%)p 2.28( 29.16%)d 4.54( 58.06%) 0.0000 -0.0056 0.3568 -0.0215 0.0029 -0.0144 0.1429 0.0065 0.0595 0.0079 0.1016 0.2983 -0.3753 -0.0031 0.0534 0.0791 -0.1343 0.1755 -0.3551 0.0555 0.0260 0.1467 -0.4315 -0.3053 0.3131 0.0475 -0.1370 138. (0.00041) RY*( 6) C 4 s( 0.11%)p99.99( 15.83%)d99.99( 84.06%) 0.0000 -0.0030 0.0271 0.0022 -0.0174 -0.0016 -0.1424 0.1565 -0.0248 -0.0045 -0.1063 0.1190 -0.1346 0.0037 0.1689 -0.1971 0.0439 -0.0768 -0.3182 -0.2150 -0.1144 0.5913 0.1206 0.5113 0.0294 0.0813 0.2028 139. (0.00028) RY*( 7) C 4 s( 16.57%)p 0.43( 7.14%)d 4.60( 76.29%) 0.0000 -0.0098 0.4067 -0.0076 0.0116 -0.0202 0.0736 -0.0649 0.0233 0.0159 0.1396 0.0245 0.1318 -0.0023 0.0349 -0.0715 0.1294 -0.5544 0.2845 -0.3316 0.1387 0.1835 0.0730 -0.2587 0.2130 -0.2501 0.1775 140. (0.00022) RY*( 8) C 4 s( 4.36%)p 4.96( 21.59%)d17.00( 74.05%) 0.0000 -0.0262 -0.0691 0.1883 -0.0513 -0.0023 -0.0507 0.1437 -0.1218 -0.0073 0.0269 -0.3051 0.0167 -0.0069 0.1003 -0.2430 -0.1208 -0.0317 0.1332 0.5585 -0.2747 0.4212 -0.0856 -0.3262 -0.0379 -0.1745 0.1067 141. (0.00009) RY*( 9) C 4 s( 5.91%)p 6.18( 36.50%)d 9.74( 57.59%) 142. (0.00006) RY*(10) C 4 s( 4.14%)p 7.66( 31.71%)d15.50( 64.15%) 143. (0.00003) RY*(11) C 4 s( 10.13%)p 4.52( 45.80%)d 4.35( 44.07%) 144. (0.00003) RY*(12) C 4 s( 1.39%)p48.86( 67.86%)d22.14( 30.76%) 145. (0.00004) RY*(13) C 4 s( 2.42%)p20.98( 50.72%)d19.39( 46.86%) 146. (0.00001) RY*(14) C 4 s( 82.64%)p 0.17( 13.68%)d 0.04( 3.68%) 147. (0.00002) RY*(15) C 4 s( 1.93%)p40.75( 78.62%)d10.08( 19.45%) 148. (0.00000) RY*(16) C 4 s( 0.72%)p12.41( 8.95%)d99.99( 90.33%) 149. (0.00001) RY*(17) C 4 s( 8.24%)p 2.30( 18.91%)d 8.85( 72.85%) 150. (0.00001) RY*(18) C 4 s( 2.01%)p34.19( 68.63%)d14.62( 29.36%) 151. (0.00000) RY*(19) C 4 s( 0.23%)p99.99( 90.76%)d38.63( 9.01%) 152. (0.00001) RY*(20) C 4 s( 2.24%)p12.75( 28.53%)d30.94( 69.23%) 153. (0.00000) RY*(21) C 4 s( 84.84%)p 0.08( 6.66%)d 0.10( 8.50%) 154. (0.00000) RY*(22) C 4 s( 0.60%)p 3.58( 2.14%)d99.99( 97.27%) 155. (0.00733) RY*( 1) C 5 s( 2.45%)p37.50( 91.90%)d 2.30( 5.65%) 0.0000 -0.0060 0.1563 0.0053 0.0033 0.0126 -0.5277 -0.0580 -0.0197 -0.0162 0.7925 0.0856 0.0301 -0.0028 -0.0005 0.0012 -0.0001 -0.0443 -0.1577 0.0697 -0.1059 0.0444 -0.0702 -0.0191 -0.0669 -0.0392 -0.0177 156. (0.00510) RY*( 2) C 5 s( 0.00%)p 1.00( 95.73%)d 0.04( 4.27%) 0.0000 0.0000 0.0002 0.0001 -0.0000 0.0042 -0.8084 0.0668 0.0275 0.0028 -0.5384 0.0457 0.0179 -0.0085 -0.0670 0.0329 0.0268 -0.0271 0.0742 0.0236 -0.0059 -0.0351 0.0108 0.0611 -0.1755 0.0020 0.0014 157. (0.00138) RY*( 3) C 5 s( 14.91%)p 3.45( 51.42%)d 2.26( 33.67%) -0.0000 0.0037 0.3851 -0.0097 -0.0270 0.0022 0.0417 -0.4326 0.0606 0.0006 -0.0596 0.5545 -0.0732 -0.0056 -0.0660 0.0286 -0.0019 -0.3676 0.2265 -0.0609 0.1528 -0.0751 0.1125 -0.1808 0.1039 0.0263 0.2465 158. (0.00123) RY*( 4) C 5 s( 0.17%)p99.99( 90.19%)d56.95( 9.64%) 0.0000 0.0002 0.0410 -0.0024 -0.0029 0.0044 -0.0036 0.2755 -0.0861 0.0028 -0.0090 0.2611 -0.0673 0.0094 0.8397 -0.1999 -0.0229 -0.1262 0.0666 -0.0547 0.0898 0.0536 -0.1126 0.2087 -0.0730 -0.0190 0.0143 159. (0.00090) RY*( 5) C 5 s( 0.04%)p99.99( 82.89%)d99.99( 17.07%) -0.0000 -0.0003 0.0205 -0.0031 -0.0014 -0.0017 0.0357 0.6868 0.0672 -0.0012 0.0226 0.4754 0.0420 -0.0089 -0.2842 0.1533 0.1372 0.0614 -0.0429 -0.1968 -0.0138 0.2696 0.0135 -0.1599 0.1619 -0.0383 -0.0084 160. (0.00064) RY*( 6) C 5 s( 65.97%)p 0.11( 6.99%)d 0.41( 27.04%) -0.0000 -0.0025 0.8120 0.0193 0.0031 -0.0026 0.1152 0.0114 -0.0901 0.0035 -0.1729 -0.0387 0.1283 0.0009 -0.0095 -0.0196 -0.0018 0.3230 -0.2296 0.1335 -0.1671 0.1063 -0.1024 0.1484 -0.1071 -0.0612 -0.0928 161. (0.00057) RY*( 7) C 5 s( 0.89%)p17.04( 15.13%)d94.63( 83.99%) 0.0000 -0.0078 0.0724 -0.0584 -0.0129 0.0023 0.0099 -0.0044 -0.0406 -0.0011 0.0462 -0.1165 -0.0898 0.0049 -0.1692 -0.3100 -0.0309 -0.1381 0.3806 -0.3524 -0.1635 0.1086 0.0559 0.1809 -0.0574 -0.6632 -0.1852 162. (0.00052) RY*( 8) C 5 s( 0.79%)p28.62( 22.64%)d96.78( 76.56%) 0.0000 -0.0059 0.0786 -0.0405 -0.0078 -0.0057 -0.0831 0.0290 0.1370 -0.0055 -0.0373 -0.1017 0.0488 0.0050 0.2446 0.3491 0.0632 0.1141 0.0415 0.0785 0.0572 -0.3881 -0.2324 -0.3567 0.4314 -0.4560 -0.1249 163. (0.00044) RY*( 9) C 5 s( 0.05%)p99.99( 42.17%)d99.99( 57.78%) -0.0000 -0.0014 0.0213 -0.0084 -0.0008 -0.0025 0.1462 0.2109 -0.0897 -0.0021 0.0989 0.0960 -0.0716 -0.0021 -0.0636 0.5459 -0.1469 -0.1237 0.2334 0.2166 -0.1078 -0.3729 0.1344 0.2591 -0.4665 -0.0853 -0.0190 164. (0.00028) RY*(10) C 5 s( 11.74%)p 4.02( 47.15%)d 3.50( 41.11%) 0.0000 -0.0030 0.3300 -0.0494 0.0779 0.0048 -0.0103 0.3447 0.1629 -0.0049 0.0141 -0.5141 -0.2470 -0.0019 -0.0035 -0.0235 0.0024 -0.4924 -0.1113 -0.1630 0.1014 -0.0804 0.0682 -0.2038 -0.0441 0.1457 0.2087 165. (0.00019) RY*(11) C 5 s( 3.65%)p 0.49( 1.79%)d25.93( 94.57%) -0.0000 0.0273 0.1003 0.0266 0.1580 0.0016 -0.0458 -0.0474 0.0354 -0.0036 0.0690 0.0676 -0.0534 0.0010 0.0013 0.0082 -0.0008 0.2453 0.0006 -0.6470 0.1153 -0.4386 0.0766 0.1011 -0.0004 0.3289 -0.3701 166. (0.00016) RY*(12) C 5 s( 0.00%)p 1.00( 30.13%)d 2.32( 69.87%) -0.0000 0.0000 -0.0001 0.0000 0.0001 -0.0108 0.0426 0.0238 0.3606 -0.0072 0.0284 0.0163 0.2394 -0.0098 -0.1971 -0.0471 0.2631 -0.2450 -0.0572 0.0861 0.2779 -0.1317 -0.4193 0.5822 0.1365 -0.0006 -0.0010 167. (0.00010) RY*(13) C 5 s( 3.47%)p 2.92( 10.15%)d24.87( 86.38%) 168. (0.00005) RY*(14) C 5 s( 0.05%)p99.99( 60.21%)d99.99( 39.74%) 169. (0.00004) RY*(15) C 5 s( 1.15%)p73.56( 84.53%)d12.46( 14.32%) 170. (0.00001) RY*(16) C 5 s( 0.03%)p99.99( 8.65%)d99.99( 91.32%) 171. (0.00001) RY*(17) C 5 s( 0.02%)p99.99( 99.32%)d40.65( 0.67%) 172. (0.00001) RY*(18) C 5 s( 0.01%)p99.99( 7.32%)d99.99( 92.66%) 173. (0.00001) RY*(19) C 5 s( 98.93%)p 0.00( 0.25%)d 0.01( 0.82%) 174. (0.00002) RY*(20) C 5 s( 0.18%)p99.99( 47.03%)d99.99( 52.79%) 175. (0.00002) RY*(21) C 5 s( 3.29%)p 1.03( 3.38%)d28.39( 93.33%) 176. (0.00000) RY*(22) C 5 s( 92.31%)p 0.01( 1.13%)d 0.07( 6.56%) 177. (0.00555) RY*( 1) C 6 s( 0.55%)p99.99( 91.32%)d14.68( 8.12%) 0.0000 -0.0160 0.0675 0.0267 0.0029 0.0041 -0.1790 0.0468 -0.0096 0.0264 -0.8147 -0.0121 -0.0208 0.0092 -0.4615 0.0277 -0.0061 0.0380 -0.1677 -0.0373 0.0521 0.0036 -0.1386 -0.0395 0.1577 0.0233 -0.0370 178. (0.00202) RY*( 2) C 6 s( 0.30%)p99.99( 95.19%)d14.83( 4.51%) -0.0000 0.0178 0.0490 0.0153 -0.0095 0.0257 0.7972 -0.0522 -0.0832 -0.0106 -0.4220 0.0127 0.0911 0.0089 0.3436 -0.0352 -0.0101 -0.1209 0.0415 0.0594 -0.0925 -0.0294 0.0432 0.0365 -0.0813 -0.0762 0.0134 179. (0.00135) RY*( 3) C 6 s( 1.28%)p63.46( 80.94%)d13.95( 17.79%) 0.0000 -0.0027 0.1126 -0.0037 -0.0070 0.0052 0.4022 0.1403 0.0335 0.0045 0.2862 0.1363 0.0329 -0.0045 -0.6643 -0.2883 -0.0277 0.0298 -0.0170 -0.1587 -0.1204 0.0480 0.1300 0.1329 0.1241 -0.2884 -0.0398 180. (0.00072) RY*( 4) C 6 s( 56.43%)p 0.10( 5.53%)d 0.67( 38.04%) 0.0000 -0.0064 0.7507 -0.0120 -0.0253 -0.0017 0.0252 0.0298 -0.0138 0.0134 0.0888 -0.0097 -0.0676 -0.0000 0.2005 0.0021 -0.0247 0.2197 -0.1744 -0.0449 -0.0352 0.3797 -0.2075 -0.2310 0.2385 -0.0012 -0.0315 181. (0.00045) RY*( 5) C 6 s( 0.08%)p99.99( 18.76%)d99.99( 81.16%) -0.0000 -0.0030 0.0209 0.0056 -0.0184 0.0013 0.2186 -0.1123 0.0847 -0.0034 0.1381 -0.0954 -0.0005 0.0014 -0.2345 0.1785 -0.0706 0.3069 -0.1913 0.4237 0.1099 -0.4197 -0.1702 -0.4567 -0.1585 0.0372 0.2214 182. (0.00042) RY*( 6) C 6 s( 12.94%)p 2.32( 30.01%)d 4.41( 57.05%) 0.0000 -0.0060 0.3591 -0.0210 0.0004 -0.0012 -0.1240 -0.2978 0.3382 0.0161 -0.0768 0.0959 -0.2031 0.0028 -0.0802 -0.0516 0.1262 -0.0519 -0.0510 0.2198 -0.3744 -0.0666 0.1689 0.2770 -0.5024 0.0566 -0.1066 183. (0.00028) RY*( 7) C 6 s( 16.75%)p 0.43( 7.16%)d 4.54( 76.09%) 0.0000 -0.0098 0.4090 -0.0071 0.0121 -0.0073 -0.1578 0.0098 -0.1337 0.0246 -0.0131 0.0739 0.0301 0.0031 -0.0369 0.0620 -0.1275 -0.5837 0.3570 0.0252 0.1158 -0.3597 0.1048 -0.2010 0.0643 -0.2550 0.1696 184. (0.00022) RY*( 8) C 6 s( 4.36%)p 4.93( 21.50%)d17.00( 74.14%) -0.0000 -0.0261 -0.0698 0.1882 -0.0513 0.0075 -0.0043 0.2263 0.0318 -0.0008 0.0575 -0.2500 0.1185 0.0071 -0.1011 0.2404 0.1214 -0.2563 0.0655 0.6017 -0.1872 0.3551 -0.2190 0.2086 0.1234 -0.1750 0.1046 185. (0.00009) RY*( 9) C 6 s( 5.88%)p 6.19( 36.38%)d 9.83( 57.75%) 186. (0.00006) RY*(10) C 6 s( 4.15%)p 7.59( 31.51%)d15.49( 64.34%) 187. (0.00004) RY*(11) C 6 s( 2.97%)p18.62( 55.36%)d14.02( 41.67%) 188. (0.00003) RY*(12) C 6 s( 1.65%)p42.57( 70.22%)d17.05( 28.13%) 189. (0.00001) RY*(13) C 6 s( 89.61%)p 0.06( 4.98%)d 0.06( 5.41%) 190. (0.00001) RY*(14) C 6 s( 6.73%)p 8.90( 59.87%)d 4.96( 33.40%) 191. (0.00001) RY*(15) C 6 s( 0.17%)p99.99( 74.08%)d99.99( 25.75%) 192. (0.00002) RY*(16) C 6 s( 2.01%)p40.25( 80.73%)d 8.61( 17.27%) 193. (0.00002) RY*(17) C 6 s( 1.25%)p18.29( 22.79%)d60.94( 75.96%) 194. (0.00001) RY*(18) C 6 s( 0.50%)p37.12( 18.59%)d99.99( 80.91%) 195. (0.00000) RY*(19) C 6 s( 1.36%)p62.22( 84.32%)d10.57( 14.33%) 196. (0.00001) RY*(20) C 6 s( 0.84%)p 2.64( 2.22%)d99.99( 96.94%) 197. (0.00000) RY*(21) C 6 s( 89.47%)p 0.07( 6.44%)d 0.05( 4.09%) 198. (0.00000) RY*(22) C 6 s( 0.85%)p 2.70( 2.28%)d99.99( 96.87%) 199. (0.00093) RY*( 1) H 7 s( 98.78%)p 0.01( 1.22%) 0.0024 0.9939 0.0067 -0.0228 0.0728 0.0800 200. (0.00027) RY*( 2) H 7 s( 85.79%)p 0.17( 14.21%) 0.0034 -0.0380 0.9254 0.0744 0.0547 0.3655 201. (0.00021) RY*( 3) H 7 s( 4.78%)p19.93( 95.22%) 0.0021 0.0322 0.2162 0.4742 0.4708 -0.7111 202. (0.00005) RY*( 4) H 7 s( 0.49%)p99.99( 99.51%) 203. (0.00005) RY*( 5) H 7 s( 10.19%)p 8.81( 89.81%) 204. (0.00726) RY*( 1) C 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 0.0003 -0.0001 -0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0232 0.9940 0.1066 -0.0098 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0001 -0.0000 0.0000 205. (0.00506) RY*( 2) C 8 s( 0.00%)p 1.00( 91.91%)d 0.09( 8.09%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0132 0.9565 -0.0626 0.0123 -0.0000 0.0012 -0.0001 0.0000 -0.0000 -0.0003 -0.0001 -0.0000 0.0159 -0.0436 0.0001 -0.0002 -0.0660 0.1112 0.0854 -0.2340 0.0000 -0.0000 206. (0.00506) RY*( 3) C 8 s( 0.00%)p 1.00( 91.91%)d 0.09( 8.09%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0012 0.0001 -0.0000 -0.0132 0.9565 -0.0627 0.0123 -0.0000 -0.0001 -0.0000 -0.0000 -0.0854 0.2340 0.0661 -0.1112 0.0001 -0.0001 0.0159 -0.0436 0.0001 -0.0000 207. (0.00080) RY*( 4) C 8 s( 0.00%)p 1.00( 18.64%)d 4.37( 81.36%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0004 0.0029 -0.0158 -0.0039 -0.0115 -0.0767 0.4124 0.1001 -0.0000 -0.0000 0.0001 0.0000 0.2403 0.3611 0.7695 0.1683 0.0298 0.0066 -0.0356 -0.0536 -0.0001 0.0001 208. (0.00080) RY*( 5) C 8 s( 0.00%)p 1.00( 18.63%)d 4.37( 81.37%) -0.0000 -0.0000 0.0002 -0.0000 0.0000 0.0115 0.0767 -0.4124 -0.1001 0.0005 0.0030 -0.0152 -0.0039 0.0000 -0.0000 -0.0002 0.0000 0.0354 0.0532 -0.0299 -0.0066 0.7695 0.1684 0.2405 0.3611 -0.0000 0.0000 209. (0.00061) RY*( 6) C 8 s( 2.51%)p 0.00( 0.00%)d38.84( 97.49%) 0.0000 0.0268 0.1216 0.0978 0.0067 0.0000 -0.0000 0.0010 -0.0000 -0.0000 0.0001 -0.0004 -0.0000 0.0000 0.0000 -0.0001 0.0000 0.0010 -0.0001 0.0001 0.0005 0.0003 0.0002 0.0006 0.0000 0.8950 -0.4170 210. (0.00056) RY*( 7) C 8 s( 0.00%)p 1.00( 29.24%)d 2.42( 70.76%) 0.0000 0.0000 0.0002 0.0001 0.0000 -0.0123 0.0926 -0.5277 -0.0325 -0.0015 0.0111 -0.0634 -0.0038 0.0000 -0.0000 -0.0002 0.0001 -0.0525 0.0082 0.0061 0.0299 -0.0506 -0.2490 -0.7902 0.1216 0.0009 -0.0004 211. (0.00056) RY*( 8) C 8 s( 0.00%)p 1.00( 29.18%)d 2.43( 70.82%) 0.0000 0.0000 0.0005 0.0001 0.0000 -0.0015 0.0111 -0.0631 -0.0038 0.0123 -0.0928 0.5271 0.0325 -0.0000 -0.0000 -0.0000 -0.0000 -0.7906 0.1217 -0.0505 -0.2492 -0.0066 -0.0300 0.0524 -0.0082 0.0010 -0.0005 212. (0.00048) RY*( 9) C 8 s( 98.51%)p 0.00( 0.00%)d 0.02( 1.49%) -0.0000 -0.0050 0.9924 -0.0157 -0.0005 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0001 -0.0006 0.0001 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0002 0.0000 -0.0001 -0.0000 0.0001 -0.0001 -0.1010 0.0686 213. (0.00042) RY*(10) C 8 s( 0.00%)p 1.00( 58.21%)d 0.72( 41.79%) -0.0000 -0.0000 0.0005 0.0000 -0.0000 0.0001 -0.0055 -0.0220 0.0023 -0.0032 0.1833 0.7364 -0.0750 -0.0000 -0.0000 0.0003 -0.0000 0.4326 -0.2322 -0.4079 0.0663 -0.0127 0.0017 -0.0681 0.0362 -0.0001 0.0000 214. (0.00042) RY*(11) C 8 s( 0.00%)p 1.00( 58.15%)d 0.72( 41.85%) 0.0000 -0.0000 0.0000 -0.0001 -0.0000 -0.0032 0.1833 0.7360 -0.0751 -0.0001 0.0055 0.0221 -0.0023 0.0000 0.0001 -0.0005 0.0000 -0.0680 0.0364 -0.0123 0.0021 0.4078 -0.0664 -0.4331 0.2324 -0.0005 0.0002 215. (0.00033) RY*(12) C 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0000 0.0001 0.0001 0.0000 -0.0000 0.0002 0.0002 -0.0002 0.0000 -0.0000 -0.0003 -0.0000 -0.0078 -0.1069 0.9914 -0.0757 -0.0003 0.0000 0.0000 -0.0001 0.0003 -0.0001 -0.0003 0.0003 0.0000 -0.0000 216. (0.00008) RY*(13) C 8 s( 0.00%)p 1.00( 64.40%)d 0.55( 35.60%) 217. (0.00008) RY*(14) C 8 s( 0.00%)p 1.00( 64.40%)d 0.55( 35.60%) 218. (0.00005) RY*(15) C 8 s( 0.00%)p 1.00( 20.25%)d 3.94( 79.75%) 219. (0.00005) RY*(16) C 8 s( 0.00%)p 1.00( 20.24%)d 3.94( 79.76%) 220. (0.00002) RY*(17) C 8 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 221. (0.00002) RY*(18) C 8 s( 0.00%)p 1.00( 17.48%)d 4.72( 82.52%) 222. (0.00001) RY*(19) C 8 s( 98.84%)p 0.00( 0.00%)d 0.01( 1.16%) 223. (0.00002) RY*(20) C 8 s( 0.00%)p 1.00(100.00%) 224. (0.00002) RY*(21) C 8 s( 0.00%)p 1.00( 17.46%)d 4.73( 82.54%) 225. (0.00001) RY*(22) C 8 s( 0.23%)p 0.00( 0.00%)d99.99( 99.77%) 226. (0.00733) RY*( 1) C 9 s( 2.45%)p37.51( 91.90%)d 2.31( 5.65%) 0.0000 -0.0060 0.1563 0.0053 0.0033 0.0077 -0.4224 -0.0451 -0.0163 0.0190 -0.8533 -0.0930 -0.0321 -0.0028 -0.0003 0.0011 -0.0001 0.0386 0.1369 -0.0733 0.1137 0.0381 -0.0565 -0.0288 -0.1031 -0.0393 -0.0177 227. (0.00510) RY*( 2) C 9 s( 0.00%)p 1.00( 95.73%)d 0.04( 4.27%) 0.0000 0.0000 0.0001 0.0001 -0.0000 -0.0045 0.8704 -0.0729 -0.0292 0.0022 -0.4308 0.0350 0.0149 -0.0085 -0.0669 0.0329 0.0268 -0.0394 0.1149 0.0186 -0.0064 0.0380 -0.0105 -0.0540 0.1520 0.0019 0.0014 228. (0.00138) RY*( 3) C 9 s( 14.93%)p 3.44( 51.40%)d 2.26( 33.67%) 0.0000 0.0037 0.3853 -0.0097 -0.0270 -0.0016 0.0308 -0.2638 0.0332 0.0016 0.0658 -0.6519 0.0891 -0.0055 -0.0651 0.0284 -0.0019 0.3403 -0.2033 0.0953 -0.1737 -0.0152 0.0762 -0.2282 0.1443 0.0262 0.2462 229. (0.00123) RY*( 4) C 9 s( 0.17%)p99.99( 90.18%)d58.42( 9.65%) 0.0000 0.0002 0.0405 -0.0024 -0.0028 -0.0046 0.0095 -0.3634 0.1013 0.0024 0.0015 0.1084 -0.0410 0.0094 0.8398 -0.2001 -0.0229 -0.1180 0.0301 -0.0191 0.0527 -0.0741 0.1341 -0.2137 0.0942 -0.0191 0.0140 230. (0.00090) RY*( 5) C 9 s( 0.04%)p99.99( 82.87%)d99.99( 17.09%) -0.0000 -0.0003 0.0207 -0.0031 -0.0014 0.0019 -0.0374 -0.7552 -0.0699 -0.0009 0.0195 0.3570 0.0373 -0.0089 -0.2839 0.1526 0.1371 0.1080 -0.1191 -0.1347 -0.0048 -0.3055 -0.0188 0.1331 -0.1178 -0.0390 -0.0085 231. (0.00064) RY*( 6) C 9 s( 65.92%)p 0.11( 6.99%)d 0.41( 27.09%) -0.0000 -0.0025 0.8117 0.0194 0.0031 -0.0017 0.0922 0.0273 -0.0663 -0.0040 0.1863 0.0291 -0.1424 0.0009 -0.0091 -0.0188 -0.0018 -0.2902 0.2083 -0.1589 0.1720 0.0634 -0.0931 0.2060 -0.1461 -0.0593 -0.0922 232. (0.00057) RY*( 7) C 9 s( 0.91%)p16.67( 15.23%)d91.81( 83.86%) -0.0000 -0.0078 0.0743 -0.0582 -0.0128 -0.0002 -0.0449 0.1038 0.0983 0.0025 -0.0139 0.0539 0.0090 0.0049 -0.1697 -0.3112 -0.0311 -0.0891 -0.1389 0.0814 0.0338 -0.3598 -0.1703 -0.2101 0.3582 -0.6621 -0.1851 233. (0.00052) RY*( 8) C 9 s( 0.80%)p28.27( 22.64%)d95.61( 76.56%) -0.0000 -0.0059 0.0791 -0.0407 -0.0078 0.0076 0.0735 0.0736 -0.1102 -0.0022 -0.0530 0.0764 0.0942 0.0051 0.2442 0.3497 0.0626 0.2509 -0.3937 0.2979 0.1730 0.2622 0.1646 0.2760 -0.1779 -0.4577 -0.1255 234. (0.00044) RY*( 9) C 9 s( 0.05%)p99.99( 42.11%)d99.99( 57.84%) -0.0000 -0.0013 0.0211 -0.0084 -0.0007 0.0030 -0.1591 -0.1890 0.1074 -0.0011 0.0772 0.1347 -0.0420 -0.0021 -0.0644 0.5448 -0.1471 -0.1630 0.2882 0.2142 -0.0630 0.3731 -0.1608 -0.2377 0.4359 -0.0840 -0.0186 235. (0.00028) RY*(10) C 9 s( 11.75%)p 4.01( 47.16%)d 3.50( 41.10%) 0.0000 -0.0030 0.3301 -0.0494 0.0779 0.0018 -0.0069 0.2730 0.1324 0.0066 -0.0159 0.5556 0.2645 -0.0019 -0.0035 -0.0238 0.0026 0.4229 0.0937 0.1503 -0.1097 -0.1008 0.0539 -0.3246 -0.0744 0.1455 0.2087 236. (0.00019) RY*(11) C 9 s( 3.65%)p 0.49( 1.79%)d25.90( 94.56%) 0.0000 0.0273 0.1004 0.0266 0.1581 0.0023 -0.0368 -0.0346 0.0290 0.0032 -0.0742 -0.0747 0.0575 0.0010 0.0014 0.0082 -0.0010 -0.2094 0.0001 0.7032 -0.1238 -0.3413 0.0611 0.1617 0.0006 0.3296 -0.3702 237. (0.00016) RY*(12) C 9 s( 0.00%)p 1.00( 30.15%)d 2.32( 69.85%) -0.0000 0.0000 -0.0002 0.0001 0.0002 0.0116 -0.0460 -0.0259 -0.3879 -0.0058 0.0226 0.0123 0.1928 -0.0098 -0.1972 -0.0469 0.2629 -0.3820 -0.0897 0.0714 0.2239 0.1397 0.4502 -0.5031 -0.1180 -0.0004 -0.0010 238. (0.00010) RY*(13) C 9 s( 3.47%)p 2.92( 10.15%)d24.87( 86.37%) 239. (0.00005) RY*(14) C 9 s( 0.12%)p99.99( 61.71%)d99.99( 38.17%) 240. (0.00004) RY*(15) C 9 s( 1.08%)p77.07( 83.01%)d14.78( 15.91%) 241. (0.00002) RY*(16) C 9 s( 0.52%)p99.99( 59.71%)d76.34( 39.77%) 242. (0.00002) RY*(17) C 9 s( 1.87%)p 1.33( 2.48%)d51.04( 95.64%) 243. (0.00001) RY*(18) C 9 s( 98.42%)p 0.01( 0.56%)d 0.01( 1.03%) 244. (0.00001) RY*(19) C 9 s( 0.03%)p99.99( 19.51%)d99.99( 80.46%) 245. (0.00000) RY*(20) C 9 s( 93.68%)p 0.01( 1.15%)d 0.06( 5.17%) 246. (0.00001) RY*(21) C 9 s( 0.18%)p14.04( 2.49%)d99.99( 97.33%) 247. (0.00001) RY*(22) C 9 s( 0.06%)p99.99( 81.18%)d99.99( 18.76%) 248. (0.00555) RY*( 1) C 10 s( 0.55%)p99.99( 91.32%)d14.67( 8.12%) 0.0000 -0.0160 0.0675 0.0267 0.0029 -0.0249 0.7953 -0.0129 0.0228 -0.0096 0.2521 0.0466 0.0021 0.0092 -0.4612 0.0277 -0.0060 0.0152 -0.0527 0.0156 0.0940 -0.0340 0.1144 0.0527 -0.2241 0.0233 -0.0370 249. (0.00202) RY*( 2) C 10 s( 0.30%)p99.99( 95.19%)d14.88( 4.51%) 0.0000 0.0178 0.0489 0.0153 -0.0095 -0.0037 -0.0332 0.0151 -0.0373 0.0276 0.9014 -0.0515 -0.1176 0.0089 0.3433 -0.0352 -0.0100 0.0288 0.0497 -0.0043 0.0088 0.0660 -0.1017 -0.1231 0.0766 -0.0762 0.0135 250. (0.00135) RY*( 3) C 10 s( 1.28%)p63.25( 80.93%)d13.91( 17.80%) 0.0000 -0.0027 0.1128 -0.0036 -0.0069 -0.0065 -0.4486 -0.1880 -0.0453 0.0023 0.2051 0.0534 0.0126 -0.0045 -0.6645 -0.2883 -0.0278 -0.1300 -0.0989 0.0378 -0.0523 -0.1617 -0.1693 -0.0405 -0.0769 -0.2884 -0.0397 251. (0.00072) RY*( 4) C 10 s( 56.42%)p 0.10( 5.54%)d 0.67( 38.04%) 0.0000 -0.0064 0.7506 -0.0120 -0.0253 -0.0108 -0.0893 -0.0065 0.0655 -0.0082 -0.0226 0.0307 0.0218 -0.0000 0.2009 0.0021 -0.0246 0.0901 -0.1194 -0.3065 0.1973 -0.2289 0.0731 0.3057 -0.2703 -0.0012 -0.0315 252. (0.00045) RY*( 5) C 10 s( 0.08%)p99.99( 18.74%)d99.99( 81.17%) 0.0000 -0.0030 0.0213 0.0055 -0.0185 0.0022 -0.2288 0.1386 -0.0418 0.0029 0.1203 -0.0496 0.0736 0.0014 -0.2344 0.1784 -0.0706 0.2418 0.2328 0.1514 0.0923 0.5769 0.1805 0.4942 -0.0867 0.0370 0.2213 253. (0.00042) RY*( 6) C 10 s( 12.95%)p 2.32( 30.01%)d 4.41( 57.05%) 0.0000 -0.0060 0.3591 -0.0210 0.0004 -0.0133 0.1285 0.0659 0.0068 -0.0091 -0.0690 -0.3060 0.3944 0.0028 -0.0802 -0.0515 0.1261 -0.2138 0.4607 -0.0523 0.0409 0.2236 -0.4086 -0.1836 0.2072 0.0565 -0.1064 254. (0.00028) RY*( 7) C 10 s( 16.75%)p 0.43( 7.16%)d 4.54( 76.09%) 0.0000 -0.0098 0.4090 -0.0073 0.0121 -0.0177 0.0901 -0.0690 0.0409 -0.0187 -0.1300 -0.0286 -0.1309 0.0031 -0.0370 0.0620 -0.1275 0.4661 -0.2342 0.2990 -0.1486 0.2015 0.0481 -0.4049 0.2770 -0.2548 0.1695 255. (0.00022) RY*( 8) C 10 s( 4.36%)p 4.93( 21.51%)d16.99( 74.13%) 0.0000 -0.0261 -0.0697 0.1883 -0.0512 -0.0030 -0.0476 0.1034 -0.1186 0.0069 -0.0325 0.3211 -0.0317 0.0071 -0.1013 0.2405 0.1214 -0.0525 -0.1397 -0.6082 0.2831 0.3435 -0.0526 -0.3263 -0.0048 -0.1752 0.1047 256. (0.00009) RY*( 9) C 10 s( 5.88%)p 6.18( 36.38%)d 9.81( 57.73%) 257. (0.00006) RY*(10) C 10 s( 4.16%)p 7.59( 31.53%)d15.47( 64.31%) 258. (0.00004) RY*(11) C 10 s( 1.93%)p33.87( 65.27%)d17.02( 32.80%) 259. (0.00002) RY*(12) C 10 s( 0.05%)p99.99( 48.64%)d99.99( 51.31%) 260. (0.00003) RY*(13) C 10 s( 4.92%)p10.97( 53.97%)d 8.36( 41.11%) 261. (0.00002) RY*(14) C 10 s( 2.57%)p29.53( 75.95%)d 8.35( 21.48%) 262. (0.00001) RY*(15) C 10 s( 10.52%)p 7.02( 73.82%)d 1.49( 15.66%) 263. (0.00001) RY*(16) C 10 s( 16.28%)p 0.69( 11.20%)d 4.45( 72.52%) 264. (0.00002) RY*(17) C 10 s( 0.87%)p41.50( 36.00%)d72.80( 63.14%) 265. (0.00000) RY*(18) C 10 s( 80.61%)p 0.12( 10.03%)d 0.12( 9.37%) 266. (0.00001) RY*(19) C 10 s( 78.02%)p 0.14( 11.31%)d 0.14( 10.67%) 267. (0.00000) RY*(20) C 10 s( 0.06%)p12.34( 0.77%)d99.99( 99.17%) 268. (0.00000) RY*(21) C 10 s( 1.47%)p63.85( 93.80%)d 3.22( 4.73%) 269. (0.00000) RY*(22) C 10 s( 0.09%)p12.10( 1.10%)d99.99( 98.81%) 270. (0.00629) RY*( 1) C 11 s( 0.09%)p99.99( 91.26%)d99.99( 8.66%) -0.0000 0.0228 -0.0144 0.0100 -0.0059 0.0118 -0.4250 0.0125 0.0077 -0.0292 0.6927 0.0564 0.0475 -0.0184 0.4950 0.0031 0.0131 0.0572 -0.2225 -0.0209 0.0149 -0.0130 0.1502 -0.0032 -0.0695 -0.0414 0.0622 271. (0.00219) RY*( 2) C 11 s( 0.32%)p99.99( 99.37%)d 0.95( 0.31%) 0.0000 0.0016 -0.0140 0.0541 0.0107 0.0347 0.7057 0.1092 -0.1487 0.0257 0.6049 0.0654 -0.1205 -0.0134 -0.2637 -0.0465 0.0567 0.0206 -0.0352 -0.0245 -0.0130 -0.0113 0.0136 0.0133 0.0045 -0.0037 0.0101 272. (0.00080) RY*( 3) C 11 s( 0.60%)p99.99( 82.33%)d28.28( 17.06%) 0.0000 -0.0005 -0.0454 0.0627 -0.0067 -0.0028 0.4306 -0.2177 0.0203 0.0022 -0.2092 0.0641 -0.0396 -0.0047 0.6830 -0.2615 0.0757 0.1623 -0.0432 -0.0608 0.0461 0.1958 -0.0852 0.0118 -0.0343 0.2755 -0.1176 273. (0.00064) RY*( 4) C 11 s( 50.48%)p 0.09( 4.77%)d 0.89( 44.74%) -0.0000 0.0064 0.7029 -0.1023 0.0141 0.0035 0.0975 -0.0256 -0.0375 -0.0069 -0.1161 -0.0320 0.1304 -0.0050 -0.0060 0.0019 0.0674 0.3829 -0.2714 0.0685 -0.0525 -0.3153 0.2535 0.2138 -0.0880 -0.0468 0.0215 274. (0.00040) RY*( 5) C 11 s( 4.76%)p 7.22( 34.40%)d12.78( 60.84%) 0.0000 -0.0032 0.1761 0.1271 0.0202 0.0042 -0.0906 -0.2685 -0.3236 -0.0025 0.0681 -0.2807 -0.2250 -0.0042 -0.0117 0.0918 0.1277 -0.1125 0.3274 -0.2194 0.3737 -0.0180 -0.0427 0.1280 -0.5143 -0.0004 -0.1331 275. (0.00030) RY*( 6) C 11 s( 0.25%)p 9.65( 2.41%)d99.99( 97.34%) -0.0000 -0.0004 0.0282 0.0403 -0.0084 0.0042 -0.0351 -0.0059 0.0782 -0.0026 0.0122 -0.0023 0.0173 0.0079 -0.0628 0.0752 0.0811 0.0359 -0.1409 -0.4114 -0.2663 -0.3821 -0.3346 -0.4427 -0.2261 0.4104 0.1966 276. (0.00013) RY*( 7) C 11 s( 23.02%)p 0.14( 3.16%)d 3.21( 73.82%) -0.0000 0.0192 0.4418 -0.1803 0.0465 0.0157 0.0130 0.0430 -0.0116 -0.0210 0.0797 0.0691 0.0965 -0.0160 0.0553 0.0033 0.0707 -0.5956 0.1057 0.3712 -0.1111 0.1813 0.0428 -0.2330 -0.0437 0.3469 -0.1046 277. (0.00009) RY*( 8) C 11 s( 16.75%)p 2.21( 37.05%)d 2.76( 46.20%) 278. (0.00005) RY*( 9) C 11 s( 16.27%)p 3.19( 51.90%)d 1.96( 31.83%) 279. (0.00004) RY*(10) C 11 s( 25.76%)p 0.93( 24.03%)d 1.95( 50.21%) 280. (0.00001) RY*(11) C 11 s( 0.97%)p79.45( 77.32%)d22.31( 21.71%) 281. (0.00002) RY*(12) C 11 s( 5.16%)p 9.79( 50.56%)d 8.58( 44.28%) 282. (0.00002) RY*(13) C 11 s( 47.33%)p 0.19( 8.84%)d 0.93( 43.83%) 283. (0.00000) RY*(14) C 11 s( 1.55%)p57.34( 88.79%)d 6.24( 9.66%) 284. (0.00001) RY*(15) C 11 s( 3.17%)p24.03( 76.11%)d 6.54( 20.72%) 285. (0.00000) RY*(16) C 11 s( 3.32%)p13.17( 43.76%)d15.93( 52.92%) 286. (0.00000) RY*(17) C 11 s( 84.20%)p 0.02( 1.50%)d 0.17( 14.30%) 287. (0.00001) RY*(18) C 11 s( 1.90%)p 5.90( 11.23%)d45.66( 86.87%) 288. (0.00001) RY*(19) C 11 s( 3.73%)p19.71( 73.45%)d 6.13( 22.82%) 289. (0.00001) RY*(20) C 11 s( 6.77%)p 2.62( 17.72%)d11.15( 75.51%) 290. (0.00001) RY*(21) C 11 s( 3.54%)p 4.81( 17.04%)d22.45( 79.43%) 291. (0.00000) RY*(22) C 11 s( 0.18%)p17.99( 3.20%)d99.99( 96.62%) 292. (0.00613) RY*( 1) C 12 s( 0.78%)p99.99( 89.67%)d12.27( 9.55%) 0.0000 -0.0213 0.0644 -0.0564 -0.0027 0.0153 -0.4200 -0.0332 -0.0142 0.0308 -0.8441 -0.0666 -0.0286 -0.0000 0.0002 0.0000 0.0000 0.0326 -0.1832 0.0875 -0.1482 -0.0436 0.0738 -0.0246 0.1385 0.0114 0.0636 293. (0.00205) RY*( 2) C 12 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) -0.0000 -0.0000 0.0000 0.0001 0.0000 0.0337 0.6969 0.0115 -0.1766 -0.0168 -0.3469 -0.0058 0.0879 -0.0265 -0.5771 0.0026 0.1346 -0.0156 0.0143 0.0053 -0.0068 0.0112 -0.0132 -0.0213 0.0185 0.0007 0.0005 294. (0.00066) RY*( 3) C 12 s( 0.02%)p99.99( 79.20%)d99.99( 20.78%) -0.0000 -0.0003 -0.0051 0.0128 0.0031 0.0009 -0.4417 0.1010 -0.0917 -0.0004 0.2210 -0.0559 0.0449 0.0032 -0.6445 0.3082 -0.1186 -0.1319 0.1054 -0.1591 0.0172 -0.2594 0.0775 -0.2504 0.1093 0.0604 0.0452 295. (0.00062) RY*( 4) C 12 s( 40.20%)p 0.08( 3.12%)d 1.41( 56.68%) -0.0000 0.0074 0.6302 -0.0603 0.0331 -0.0023 -0.0654 0.0138 0.0485 -0.0049 -0.1157 0.0251 0.1013 0.0002 -0.0091 0.0048 -0.0016 -0.4177 0.3276 -0.1632 0.1109 0.0768 -0.0546 0.3105 -0.2442 0.2104 -0.1921 296. (0.00055) RY*( 5) C 12 s( 0.00%)p 1.00( 42.66%)d 1.34( 57.33%) -0.0000 -0.0000 0.0016 0.0029 0.0009 -0.0001 -0.0134 0.4259 0.1701 0.0000 0.0063 -0.2132 -0.0842 -0.0002 -0.1558 -0.3480 -0.1348 0.1553 -0.3268 -0.1043 0.1755 -0.1926 0.3617 0.1907 -0.4428 0.0159 0.0101 297. (0.00039) RY*( 6) C 12 s( 1.97%)p 0.56( 1.09%)d49.14( 96.93%) -0.0000 -0.0020 0.0394 0.1300 0.0355 -0.0045 0.0388 -0.0434 0.0113 0.0020 -0.0279 -0.0368 0.0107 -0.0073 0.0665 -0.0215 0.0147 0.3275 0.1944 -0.2660 -0.1671 0.1708 0.0644 -0.2210 -0.1489 0.6532 0.4411 298. (0.00013) RY*( 7) C 12 s( 31.49%)p 0.16( 4.93%)d 2.02( 63.58%) -0.0000 0.0214 0.4562 -0.3260 0.0049 -0.0145 0.0625 0.0743 -0.0134 -0.0288 0.1244 0.1498 -0.0271 -0.0001 0.0007 -0.0003 0.0002 0.3001 0.0296 0.6059 -0.1297 -0.3011 0.0643 -0.2264 -0.0225 0.1163 -0.0275 299. (0.00009) RY*( 8) C 12 s( 38.01%)p 0.82( 31.27%)d 0.81( 30.72%) 300. (0.00004) RY*( 9) C 12 s( 0.00%)p 1.00( 45.99%)d 1.17( 54.01%) 301. (0.00001) RY*(10) C 12 s( 60.16%)p 0.47( 28.25%)d 0.19( 11.58%) 302. (0.00002) RY*(11) C 12 s( 7.41%)p 2.99( 22.19%)d 9.50( 70.41%) 303. (0.00000) RY*(12) C 12 s( 0.74%)p99.99( 97.25%)d 2.69( 2.00%) 304. (0.00000) RY*(13) C 12 s( 93.63%)p 0.00( 0.43%)d 0.06( 5.93%) 305. (0.00001) RY*(14) C 12 s( 6.59%)p13.95( 91.96%)d 0.22( 1.45%) 306. (0.00000) RY*(15) C 12 s( 0.02%)p99.99( 99.71%)d11.08( 0.27%) 307. (0.00001) RY*(16) C 12 s( 0.61%)p29.49( 18.05%)d99.99( 81.34%) 308. (0.00001) RY*(17) C 12 s( 1.29%)p18.03( 23.34%)d58.21( 75.37%) 309. (0.00000) RY*(18) C 12 s( 0.92%)p17.97( 16.62%)d89.17( 82.46%) 310. (0.00001) RY*(19) C 12 s( 0.05%)p99.99( 35.12%)d99.99( 64.83%) 311. (0.00000) RY*(20) C 12 s( 1.00%)p37.46( 37.42%)d61.64( 61.58%) 312. (0.00001) RY*(21) C 12 s( 12.65%)p 2.44( 30.86%)d 4.47( 56.49%) 313. (0.00000) RY*(22) C 12 s( 2.58%)p 0.47( 1.20%)d37.36( 96.22%) 314. (0.00629) RY*( 1) C 13 s( 0.09%)p99.99( 91.26%)d99.99( 8.66%) -0.0000 0.0228 -0.0144 0.0101 -0.0059 -0.0315 0.8082 0.0377 0.0332 -0.0077 0.0787 0.0438 0.0348 0.0169 -0.4959 -0.0027 -0.0131 0.0184 0.0061 -0.0024 -0.1108 0.0241 -0.1025 -0.0544 0.2330 -0.0414 0.0621 315. (0.00219) RY*( 2) C 13 s( 0.32%)p99.99( 99.37%)d 0.95( 0.31%) 0.0000 0.0016 -0.0141 0.0540 0.0108 0.0002 0.0583 -0.0142 -0.0063 0.0429 0.9272 0.1269 -0.1913 0.0143 0.2651 0.0455 -0.0565 -0.0067 -0.0136 -0.0053 -0.0187 0.0275 0.0027 -0.0227 0.0328 -0.0040 0.0107 316. (0.00081) RY*( 3) C 13 s( 0.38%)p99.99( 83.34%)d42.88( 16.28%) 0.0000 -0.0003 -0.0270 0.0551 -0.0061 0.0028 -0.4340 0.1819 -0.0371 -0.0006 0.2211 -0.1314 -0.0082 0.0042 -0.6840 0.2675 -0.0702 -0.0038 0.0007 -0.1866 0.0774 -0.1108 -0.0189 -0.1806 0.0452 0.2401 -0.1307 317. (0.00064) RY*( 4) C 13 s( 50.67%)p 0.09( 4.44%)d 0.89( 44.89%) -0.0000 0.0064 0.7039 -0.1045 0.0144 -0.0085 -0.1379 -0.0158 0.1279 -0.0010 0.0011 -0.0350 0.0493 0.0037 0.0280 -0.0099 -0.0648 -0.1030 0.0090 0.2988 -0.2373 0.1360 -0.1117 -0.4216 0.2831 -0.0565 0.0250 318. (0.00040) RY*( 5) C 13 s( 4.81%)p 7.14( 34.32%)d12.66( 60.87%) -0.0000 -0.0032 0.1768 0.1281 0.0201 -0.0039 0.1044 -0.0599 0.0152 0.0015 -0.0292 -0.3851 -0.3932 0.0052 0.0048 -0.0896 -0.1291 -0.1500 0.5859 -0.1190 0.2608 0.1901 -0.2690 0.0716 -0.1719 0.0058 -0.1324 319. (0.00029) RY*( 6) C 13 s( 0.27%)p 6.43( 1.76%)d99.99( 97.97%) 0.0000 -0.0005 0.0234 0.0458 -0.0095 0.0021 -0.0055 0.0160 -0.0351 -0.0013 -0.0040 -0.0144 0.0757 0.0021 0.0070 -0.0550 -0.0840 0.4373 0.1746 0.0440 0.1099 0.5530 0.4162 0.0680 0.2044 0.4277 0.1886 320. (0.00013) RY*( 7) C 13 s( 23.02%)p 0.14( 3.17%)d 3.21( 73.81%) -0.0000 0.0192 0.4420 -0.1798 0.0463 -0.0262 0.0554 0.0293 0.0839 -0.0002 0.0587 0.0755 0.0495 0.0162 -0.0559 -0.0036 -0.0712 0.0643 0.0717 0.0792 -0.1004 -0.4019 0.0650 0.6371 -0.0890 0.3495 -0.1037 321. (0.00009) RY*( 8) C 13 s( 16.73%)p 2.21( 37.04%)d 2.76( 46.23%) 322. (0.00005) RY*( 9) C 13 s( 13.24%)p 3.06( 40.46%)d 3.50( 46.30%) 323. (0.00005) RY*(10) C 13 s( 28.78%)p 1.23( 35.45%)d 1.24( 35.77%) 324. (0.00003) RY*(11) C 13 s( 4.54%)p11.16( 50.65%)d 9.88( 44.82%) 325. (0.00000) RY*(12) C 13 s( 1.74%)p53.18( 92.60%)d 3.25( 5.66%) 326. (0.00001) RY*(13) C 13 s( 0.32%)p99.99( 46.77%)d99.99( 52.91%) 327. (0.00000) RY*(14) C 13 s( 90.42%)p 0.02( 1.63%)d 0.09( 7.95%) 328. (0.00001) RY*(15) C 13 s( 4.20%)p11.52( 48.36%)d11.30( 47.44%) 329. (0.00000) RY*(16) C 13 s( 0.24%)p40.03( 9.80%)d99.99( 89.95%) 330. (0.00001) RY*(17) C 13 s( 8.42%)p 8.64( 72.76%)d 2.23( 18.82%) 331. (0.00000) RY*(18) C 13 s( 9.18%)p 0.78( 7.14%)d 9.11( 83.67%) 332. (0.00001) RY*(19) C 13 s( 6.00%)p13.17( 79.01%)d 2.50( 14.99%) 333. (0.00001) RY*(20) C 13 s( 7.17%)p 6.78( 48.59%)d 6.17( 44.24%) 334. (0.00001) RY*(21) C 13 s( 28.58%)p 0.34( 9.84%)d 2.15( 61.58%) 335. (0.00000) RY*(22) C 13 s( 1.01%)p 2.39( 2.41%)d95.43( 96.57%) 336. (0.00555) RY*( 1) C 14 s( 0.55%)p99.99( 91.32%)d14.64( 8.12%) 0.0000 -0.0160 0.0676 0.0267 0.0029 0.0076 -0.2780 0.0451 -0.0120 -0.0258 0.7863 0.0177 0.0195 -0.0088 0.4617 -0.0275 0.0061 -0.0465 0.2013 0.0368 -0.0345 0.0082 -0.1437 -0.0288 0.1120 0.0231 -0.0369 337. (0.00202) RY*( 2) C 14 s( 0.30%)p99.99( 95.20%)d14.98( 4.50%) 0.0000 0.0178 0.0486 0.0154 -0.0095 0.0235 0.7367 -0.0508 -0.0715 0.0140 0.5183 -0.0185 -0.1004 -0.0098 -0.3470 0.0340 0.0097 0.1268 -0.0604 -0.0558 0.0863 -0.0357 0.0537 0.0058 -0.0690 -0.0747 0.0132 338. (0.00115) RY*( 3) C 14 s( 1.05%)p80.35( 84.30%)d13.97( 14.65%) 0.0000 -0.0025 0.1021 -0.0021 -0.0076 -0.0048 0.4525 0.1446 0.0440 0.0014 -0.2383 -0.1131 -0.0260 -0.0107 0.6848 0.2738 0.0316 -0.0108 0.0501 0.1182 0.0993 0.0236 0.1342 0.1107 0.0934 -0.2828 -0.0231 339. (0.00072) RY*( 4) C 14 s( 56.75%)p 0.09( 5.18%)d 0.67( 38.07%) 0.0000 -0.0065 0.7528 -0.0116 -0.0253 -0.0019 0.0415 0.0335 -0.0213 -0.0128 -0.0886 0.0092 0.0660 -0.0027 -0.1884 0.0077 0.0227 -0.2608 0.2264 0.0048 0.0676 0.3941 -0.1947 -0.1583 0.1925 -0.0074 -0.0373 340. (0.00047) RY*( 5) C 14 s( 0.03%)p99.99( 15.23%)d99.99( 84.74%) 0.0000 0.0019 0.0049 -0.0030 0.0170 -0.0084 -0.2131 0.1009 -0.0396 -0.0013 0.0983 -0.0979 0.0184 -0.0101 -0.1657 0.1996 -0.0900 0.4268 -0.1478 0.3306 0.1480 0.4656 0.2129 0.4153 0.1383 -0.0417 -0.2381 341. (0.00042) RY*( 6) C 14 s( 12.64%)p 2.40( 30.33%)d 4.51( 57.03%) 0.0000 -0.0062 0.3548 -0.0205 -0.0017 0.0018 -0.1096 -0.3003 0.3186 -0.0158 0.0511 -0.1188 0.2428 -0.0017 0.0974 0.0242 -0.1168 0.0633 -0.0552 -0.2557 0.3343 -0.1536 0.1873 0.2065 -0.5240 0.0657 -0.0772 342. (0.00028) RY*( 7) C 14 s( 17.05%)p 0.43( 7.32%)d 4.43( 75.62%) 0.0000 -0.0094 0.4125 -0.0100 0.0132 -0.0034 -0.1662 0.0169 -0.1294 -0.0260 -0.0017 -0.0778 -0.0441 -0.0016 0.0267 -0.0558 0.1267 0.5207 -0.3336 0.0352 -0.1277 -0.3535 0.0969 -0.3300 0.1499 -0.2530 0.1630 343. (0.00022) RY*( 8) C 14 s( 4.32%)p 5.05( 21.82%)d17.08( 73.86%) -0.0000 -0.0263 -0.0664 0.1884 -0.0515 0.0073 0.0025 0.1900 0.0461 0.0016 -0.0585 0.2781 -0.1146 -0.0072 0.1029 -0.2480 -0.1178 0.2963 -0.0352 -0.6507 0.2074 0.2590 -0.1976 0.1244 0.1319 -0.1765 0.1135 344. (0.00009) RY*( 9) C 14 s( 5.90%)p 6.19( 36.55%)d 9.75( 57.54%) 345. (0.00006) RY*(10) C 14 s( 4.14%)p 7.65( 31.68%)d15.50( 64.18%) 346. (0.00004) RY*(11) C 14 s( 3.10%)p17.52( 54.40%)d13.69( 42.50%) 347. (0.00004) RY*(12) C 14 s( 1.53%)p46.26( 70.88%)d18.00( 27.59%) 348. (0.00001) RY*(13) C 14 s( 89.00%)p 0.05( 4.77%)d 0.07( 6.23%) 349. (0.00002) RY*(14) C 14 s( 1.72%)p39.73( 68.49%)d17.28( 29.79%) 350. (0.00002) RY*(15) C 14 s( 4.62%)p14.01( 64.72%)d 6.64( 30.66%) 351. (0.00001) RY*(16) C 14 s( 1.13%)p 5.05( 5.69%)d82.73( 93.19%) 352. (0.00001) RY*(17) C 14 s( 1.38%)p17.77( 24.53%)d53.68( 74.09%) 353. (0.00001) RY*(18) C 14 s( 2.34%)p33.09( 77.40%)d 8.66( 20.26%) 354. (0.00000) RY*(19) C 14 s( 1.51%)p57.95( 87.33%)d 7.41( 11.17%) 355. (0.00000) RY*(20) C 14 s( 88.11%)p 0.10( 8.76%)d 0.04( 3.13%) 356. (0.00001) RY*(21) C 14 s( 1.12%)p 9.39( 10.51%)d78.94( 88.37%) 357. (0.00000) RY*(22) C 14 s( 1.82%)p 2.06( 3.76%)d51.74( 94.41%) 358. (0.00093) RY*( 1) H 15 s( 98.78%)p 0.01( 1.22%) 0.0024 0.9938 0.0067 -0.0137 -0.0750 -0.0801 359. (0.00027) RY*( 2) H 15 s( 85.78%)p 0.17( 14.22%) 0.0034 -0.0380 0.9254 0.0807 -0.0450 -0.3655 360. (0.00021) RY*( 3) H 15 s( 4.78%)p19.90( 95.22%) 0.0021 0.0323 0.2163 0.5284 -0.4085 0.7114 361. (0.00005) RY*( 4) H 15 s( 0.49%)p99.99( 99.51%) 362. (0.00005) RY*( 5) H 15 s( 10.19%)p 8.81( 89.81%) 363. (0.00042) RY*( 1) H 16 s( 99.29%)p 0.01( 0.71%) -0.0027 0.9964 -0.0094 -0.0647 -0.0259 0.0471 364. (0.00021) RY*( 2) H 16 s( 4.37%)p21.86( 95.63%) 0.0012 0.0176 0.2084 -0.4628 0.2678 -0.8188 365. (0.00017) RY*( 3) H 16 s( 87.18%)p 0.15( 12.82%) 0.0050 0.0299 0.9332 0.3561 -0.0236 0.0292 366. (0.00004) RY*( 4) H 16 s( 0.17%)p99.99( 99.83%) 367. (0.00004) RY*( 5) H 16 s( 9.02%)p10.08( 90.98%) 368. (0.00032) RY*( 1) H 17 s( 96.59%)p 0.04( 3.41%) 0.0043 0.9821 0.0371 0.0822 0.1654 -0.0002 369. (0.00019) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0007 0.5082 -0.2525 0.8234 370. (0.00017) RY*( 3) H 17 s( 93.75%)p 0.07( 6.25%) 0.0042 -0.0835 0.9647 0.1109 0.2240 -0.0006 371. (0.00004) RY*( 4) H 17 s( 8.44%)p10.85( 91.56%) 372. (0.00004) RY*( 5) H 17 s( 1.26%)p78.18( 98.74%) 373. (0.00042) RY*( 1) H 18 s( 99.29%)p 0.01( 0.71%) -0.0027 0.9964 -0.0094 0.0182 -0.0672 -0.0472 374. (0.00021) RY*( 2) H 18 s( 4.38%)p21.82( 95.62%) 0.0012 0.0178 0.2086 0.4929 -0.2073 0.8187 375. (0.00017) RY*( 3) H 18 s( 87.17%)p 0.15( 12.83%) 0.0050 0.0299 0.9332 -0.2337 0.2698 -0.0294 376. (0.00005) RY*( 4) H 18 s( 3.30%)p29.29( 96.70%) 377. (0.00003) RY*( 5) H 18 s( 5.89%)p15.97( 94.11%) 378. (0.00093) RY*( 1) H 19 s( 98.78%)p 0.01( 1.22%) 0.0024 0.9939 0.0067 -0.0517 -0.0561 0.0800 379. (0.00027) RY*( 2) H 19 s( 85.75%)p 0.17( 14.25%) 0.0034 -0.0380 0.9252 -0.0841 0.0372 0.3661 380. (0.00021) RY*( 3) H 19 s( 4.81%)p19.79( 95.19%) 0.0021 0.0321 0.2170 -0.6448 0.1752 -0.7109 381. (0.00005) RY*( 4) H 19 s( 0.80%)p99.99( 99.20%) 382. (0.00005) RY*( 5) H 19 s( 9.88%)p 9.12( 90.12%) 383. (0.00733) RY*( 1) C 20 s( 2.45%)p37.53( 91.90%)d 2.31( 5.65%) 0.0000 -0.0060 0.1563 0.0053 0.0033 -0.0205 0.9505 0.1032 0.0359 0.0003 0.0568 0.0054 0.0025 0.0028 0.0004 -0.0012 0.0001 0.0062 0.0214 0.0066 -0.0078 -0.0824 0.1268 0.0477 0.1700 -0.0393 -0.0177 384. (0.00510) RY*( 2) C 20 s( 0.00%)p 1.00( 95.73%)d 0.04( 4.27%) -0.0000 -0.0000 -0.0001 -0.0001 0.0000 0.0003 -0.0579 0.0039 0.0024 -0.0050 0.9695 -0.0808 -0.0327 -0.0085 -0.0669 0.0329 0.0268 0.0662 -0.1891 -0.0422 0.0121 -0.0023 0.0018 -0.0094 0.0236 -0.0019 -0.0014 385. (0.00138) RY*( 3) C 20 s( 14.93%)p 3.44( 51.40%)d 2.25( 33.67%) -0.0000 0.0037 0.3853 -0.0097 -0.0270 -0.0009 -0.0727 0.7032 -0.0950 0.0021 -0.0028 -0.0105 0.0041 0.0055 0.0650 -0.0283 0.0019 0.0734 -0.0381 0.0230 0.0025 0.0938 -0.1897 0.4031 -0.2464 0.0261 0.2463 386. (0.00123) RY*( 4) C 20 s( 0.16%)p99.99( 90.19%)d59.32( 9.65%) 0.0000 0.0002 0.0402 -0.0025 -0.0028 -0.0004 -0.0049 0.0415 -0.0017 0.0052 -0.0083 0.3763 -0.1092 -0.0094 -0.8402 0.2000 0.0230 -0.2355 0.0885 -0.0754 0.1441 0.0112 -0.0036 0.0642 -0.0440 -0.0191 0.0140 387. (0.00090) RY*( 5) C 20 s( 0.04%)p99.99( 82.90%)d99.99( 17.06%) -0.0000 -0.0003 0.0203 -0.0032 -0.0014 0.0000 -0.0035 -0.0347 -0.0071 -0.0021 0.0421 0.8350 0.0788 0.0088 0.2832 -0.1530 -0.1371 0.1705 -0.1674 -0.3336 -0.0190 -0.0054 0.0029 -0.0153 -0.0032 -0.0388 -0.0085 388. (0.00064) RY*( 6) C 20 s( 65.92%)p 0.11( 6.99%)d 0.41( 27.09%) -0.0000 -0.0025 0.8117 0.0194 0.0031 0.0044 -0.2074 -0.0375 0.1569 -0.0000 -0.0124 -0.0135 0.0056 -0.0009 0.0090 0.0189 0.0018 -0.0547 0.0406 -0.0037 -0.0188 -0.1711 0.1947 -0.3516 0.2512 -0.0593 -0.0923 389. (0.00057) RY*( 7) C 20 s( 0.91%)p16.64( 15.18%)d91.95( 83.91%) 0.0000 -0.0078 0.0741 -0.0584 -0.0128 -0.0023 0.0303 -0.0901 -0.0467 0.0012 0.0358 -0.0742 -0.0867 -0.0049 0.1694 0.3108 0.0309 -0.2123 0.1594 -0.2995 -0.1434 0.2150 0.0975 0.0824 -0.3495 -0.6628 -0.1854 390. (0.00052) RY*( 8) C 20 s( 0.80%)p28.23( 22.63%)d95.50( 76.57%) 0.0000 -0.0059 0.0793 -0.0405 -0.0078 -0.0010 0.0202 -0.0988 -0.0436 -0.0079 -0.0886 -0.0383 0.1384 -0.0050 -0.2442 -0.3494 -0.0629 0.3735 -0.4028 0.3575 0.2195 0.1718 0.0950 -0.0127 -0.1579 -0.4568 -0.1252 391. (0.00044) RY*( 9) C 20 s( 0.05%)p99.99( 42.11%)d99.99( 57.84%) -0.0000 -0.0013 0.0211 -0.0084 -0.0007 -0.0001 -0.0091 -0.0507 -0.0032 -0.0032 0.1765 0.2262 -0.1151 0.0021 0.0641 -0.5451 0.1471 -0.2836 0.5130 0.4276 -0.1725 0.0524 0.0047 0.0488 -0.0974 -0.0846 -0.0189 392. (0.00028) RY*(10) C 20 s( 11.75%)p 4.01( 47.16%)d 3.50( 41.09%) 0.0000 -0.0030 0.3301 -0.0494 0.0779 -0.0068 0.0174 -0.6180 -0.2952 0.0009 0.0002 -0.0349 -0.0190 0.0019 0.0034 0.0238 -0.0025 0.0619 0.0119 -0.0345 0.0068 0.1782 -0.1220 0.5294 0.1191 0.1454 0.2087 393. (0.00019) RY*(11) C 20 s( 3.65%)p 0.49( 1.79%)d25.93( 94.57%) -0.0000 0.0273 0.1002 0.0265 0.1581 -0.0038 0.0827 0.0824 -0.0640 -0.0008 0.0050 0.0028 -0.0043 -0.0010 -0.0014 -0.0081 0.0010 -0.0300 0.0005 -0.0407 0.0082 0.7805 -0.1379 -0.2632 -0.0005 0.3293 -0.3702 394. (0.00016) RY*(12) C 20 s( 0.00%)p 1.00( 30.15%)d 2.32( 69.85%) -0.0000 0.0000 -0.0001 0.0001 0.0002 0.0008 -0.0030 -0.0013 -0.0266 -0.0130 0.0511 0.0286 0.4324 0.0098 0.1971 0.0467 -0.2629 -0.6271 -0.1470 0.1564 0.5019 0.0113 0.0310 0.0767 0.0179 -0.0004 -0.0009 395. (0.00010) RY*(13) C 20 s( 3.47%)p 2.92( 10.16%)d24.87( 86.37%) 396. (0.00004) RY*(14) C 20 s( 1.20%)p71.52( 85.67%)d10.96( 13.13%) 397. (0.00005) RY*(15) C 20 s( 0.00%)p 1.00( 59.03%)d 0.69( 40.97%) 398. (0.00001) RY*(16) C 20 s( 0.00%)p 1.00( 16.73%)d 4.98( 83.27%) 399. (0.00001) RY*(17) C 20 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.31%) 400. (0.00002) RY*(18) C 20 s( 0.00%)p 1.00( 47.80%)d 1.09( 52.20%) 401. (0.00002) RY*(19) C 20 s( 2.62%)p 0.32( 0.83%)d36.86( 96.55%) 402. (0.00001) RY*(20) C 20 s( 98.92%)p 0.00( 0.25%)d 0.01( 0.83%) 403. (0.00001) RY*(21) C 20 s( 0.05%)p14.60( 0.71%)d99.99( 99.24%) 404. (0.00000) RY*(22) C 20 s( 93.17%)p 0.01( 1.11%)d 0.06( 5.72%) 405. (0.00555) RY*( 1) C 21 s( 0.55%)p99.99( 91.32%)d14.64( 8.12%) 0.0000 -0.0160 0.0676 0.0267 0.0029 0.0208 -0.6160 -0.0338 -0.0132 -0.0170 0.5621 -0.0346 0.0187 0.0089 -0.4619 0.0275 -0.0061 -0.0530 0.2205 0.0219 -0.1459 0.0306 0.0242 -0.0133 0.0663 0.0230 -0.0370 406. (0.00202) RY*( 2) C 21 s( 0.30%)p99.99( 95.20%)d14.99( 4.50%) 0.0000 0.0178 0.0486 0.0154 -0.0095 -0.0221 -0.7642 0.0367 0.1204 -0.0162 -0.4766 0.0396 0.0268 0.0098 0.3472 -0.0340 -0.0097 0.0925 -0.0916 -0.0546 0.0831 -0.0375 0.0586 0.0869 0.0048 -0.0746 0.0132 407. (0.00115) RY*( 3) C 21 s( 1.05%)p80.36( 84.30%)d13.97( 14.65%) 0.0000 -0.0025 0.1021 -0.0020 -0.0076 0.0006 0.0433 0.0479 0.0068 0.0049 -0.5099 -0.1772 -0.0506 0.0107 -0.6847 -0.2736 -0.0315 0.0719 0.1019 0.0677 0.1622 0.0995 0.0393 -0.0850 -0.0291 -0.2829 -0.0231 408. (0.00072) RY*( 4) C 21 s( 56.74%)p 0.09( 5.18%)d 0.67( 38.07%) 0.0000 -0.0065 0.7527 -0.0116 -0.0253 0.0125 0.0654 -0.0216 -0.0525 -0.0032 -0.0726 -0.0274 0.0453 0.0027 0.1885 -0.0077 -0.0227 -0.2951 0.2958 0.3652 -0.1531 -0.1489 0.1381 -0.0769 0.0282 -0.0073 -0.0375 409. (0.00047) RY*( 5) C 21 s( 0.03%)p99.99( 15.25%)d99.99( 84.72%) -0.0000 0.0019 0.0049 -0.0031 0.0170 0.0044 -0.0076 0.0511 -0.0016 0.0072 0.2346 -0.1313 0.0437 0.0101 0.1655 -0.1998 0.0900 0.5954 -0.0039 0.5572 0.2539 0.1236 0.0531 0.0167 -0.2025 -0.0418 -0.2380 410. (0.00042) RY*( 6) C 21 s( 12.63%)p 2.40( 30.34%)d 4.52( 57.03%) 0.0000 -0.0062 0.3547 -0.0205 -0.0017 0.0139 -0.0044 0.2264 -0.3477 -0.0078 0.1208 0.2304 -0.1989 0.0017 -0.0974 -0.0243 0.1168 0.1920 -0.4142 -0.2410 0.3028 -0.1758 0.2350 -0.0984 0.3255 0.0659 -0.0773 411. (0.00028) RY*( 7) C 21 s( 17.07%)p 0.43( 7.32%)d 4.43( 75.61%) 0.0000 -0.0094 0.4127 -0.0101 0.0132 0.0252 0.0663 0.0651 0.0910 -0.0070 0.1523 -0.0456 0.1020 0.0016 -0.0268 0.0559 -0.1267 0.1259 -0.1249 -0.3120 0.0394 0.1701 -0.1554 0.6033 -0.3436 -0.2531 0.1631 412. (0.00022) RY*( 8) C 21 s( 4.32%)p 5.04( 21.81%)d17.08( 73.86%) 0.0000 -0.0263 -0.0662 0.1884 -0.0515 -0.0043 0.0529 -0.3302 0.0875 -0.0061 -0.0250 -0.0668 -0.0869 0.0072 -0.1027 0.2479 0.1179 0.2960 0.0701 -0.0147 -0.1012 -0.7002 0.2681 0.1260 -0.1173 -0.1762 0.1133 413. (0.00009) RY*( 9) C 21 s( 5.90%)p 6.20( 36.56%)d 9.75( 57.54%) 414. (0.00005) RY*(10) C 21 s( 5.61%)p 8.88( 49.83%)d 7.95( 44.57%) 415. (0.00005) RY*(11) C 21 s( 0.46%)p99.99( 46.88%)d99.99( 52.66%) 416. (0.00002) RY*(12) C 21 s( 2.24%)p31.85( 71.44%)d11.73( 26.32%) 417. (0.00003) RY*(13) C 21 s( 3.68%)p14.62( 53.83%)d11.54( 42.48%) 418. (0.00003) RY*(14) C 21 s( 8.06%)p 5.69( 45.92%)d 5.71( 46.02%) 419. (0.00000) RY*(15) C 21 s( 97.19%)p 0.02( 1.85%)d 0.01( 0.96%) 420. (0.00001) RY*(16) C 21 s( 0.28%)p82.32( 23.14%)d99.99( 76.58%) 421. (0.00001) RY*(17) C 21 s( 77.71%)p 0.17( 13.00%)d 0.12( 9.29%) 422. (0.00001) RY*(18) C 21 s( 1.18%)p57.07( 67.20%)d26.86( 31.63%) 423. (0.00000) RY*(19) C 21 s( 0.21%)p99.99( 94.84%)d23.92( 4.95%) 424. (0.00000) RY*(20) C 21 s( 1.78%)p 1.61( 2.88%)d53.45( 95.34%) 425. (0.00001) RY*(21) C 21 s( 1.82%)p21.49( 39.07%)d32.51( 59.12%) 426. (0.00000) RY*(22) C 21 s( 1.31%)p 2.29( 3.01%)d72.98( 95.68%) 427. (0.00629) RY*( 1) C 22 s( 0.09%)p99.99( 91.26%)d99.99( 8.66%) 0.0000 0.0228 -0.0144 0.0101 -0.0059 0.0194 -0.3872 -0.0550 -0.0450 0.0260 -0.7137 -0.0177 -0.0171 -0.0169 0.4961 0.0027 0.0131 -0.0262 0.1713 0.0212 -0.1377 -0.0116 -0.0622 0.0511 -0.1580 -0.0414 0.0620 428. (0.00219) RY*( 2) C 22 s( 0.32%)p99.99( 99.37%)d 0.95( 0.31%) 0.0000 0.0016 -0.0141 0.0540 0.0108 -0.0396 -0.8767 -0.1114 0.1786 0.0165 0.3071 0.0625 -0.0686 -0.0143 -0.2654 -0.0455 0.0565 -0.0209 0.0140 0.0232 -0.0048 -0.0155 -0.0182 0.0110 -0.0325 -0.0039 0.0107 429. (0.00081) RY*( 3) C 22 s( 0.38%)p99.99( 83.35%)d42.97( 16.27%) -0.0000 -0.0003 -0.0267 0.0551 -0.0061 -0.0006 -0.0348 0.0502 0.0221 -0.0028 0.4861 -0.2187 0.0310 -0.0042 0.6839 -0.2674 0.0702 -0.1323 0.0330 -0.1746 0.0127 -0.1285 0.0785 0.1232 -0.0310 0.2401 -0.1307 430. (0.00064) RY*( 4) C 22 s( 50.67%)p 0.09( 4.44%)d 0.89( 44.89%) 0.0000 0.0064 0.7039 -0.1045 0.0144 0.0042 0.0526 0.0384 -0.0951 0.0074 0.1273 0.0010 -0.0986 -0.0037 -0.0282 0.0100 0.0648 -0.3740 0.2093 0.2418 -0.1954 0.2222 -0.1751 0.2198 -0.1907 -0.0566 0.0251 431. (0.00040) RY*( 5) C 22 s( 4.80%)p 7.14( 34.32%)d12.67( 60.87%) 0.0000 -0.0032 0.1767 0.1281 0.0201 0.0001 -0.0138 0.3780 0.3562 0.0042 -0.1075 -0.0946 -0.1671 -0.0052 -0.0047 0.0897 0.1291 -0.0530 0.2849 0.1288 -0.1462 -0.1837 0.3451 -0.1574 0.5400 0.0059 -0.1326 432. (0.00029) RY*( 6) C 22 s( 0.27%)p 6.45( 1.76%)d99.99( 97.97%) -0.0000 -0.0005 0.0233 0.0458 -0.0095 0.0004 0.0058 0.0071 -0.0561 -0.0025 0.0036 -0.0201 0.0618 -0.0021 -0.0069 0.0551 0.0840 0.3537 0.2685 0.5262 0.4260 -0.1745 -0.0607 0.2661 -0.0173 0.4280 0.1888 433. (0.00013) RY*( 7) C 22 s( 23.01%)p 0.14( 3.17%)d 3.21( 73.82%) 0.0000 0.0192 0.4419 -0.1798 0.0463 0.0103 -0.0756 -0.0810 -0.0782 0.0240 -0.0282 0.0024 -0.0580 -0.0162 0.0559 0.0036 0.0712 0.5016 -0.0137 -0.3397 0.0208 0.2296 -0.1178 -0.3979 0.1135 0.3493 -0.1036 434. (0.00009) RY*( 8) C 22 s( 16.74%)p 2.21( 37.05%)d 2.76( 46.22%) 435. (0.00004) RY*( 9) C 22 s( 31.64%)p 0.57( 17.98%)d 1.59( 50.39%) 436. (0.00005) RY*(10) C 22 s( 10.40%)p 5.57( 57.92%)d 3.05( 31.68%) 437. (0.00001) RY*(11) C 22 s( 2.31%)p38.03( 87.66%)d 4.35( 10.03%) 438. (0.00001) RY*(12) C 22 s( 2.73%)p34.59( 94.57%)d 0.99( 2.70%) 439. (0.00000) RY*(13) C 22 s( 82.89%)p 0.05( 3.75%)d 0.16( 13.36%) 440. (0.00001) RY*(14) C 22 s( 10.72%)p 2.43( 26.04%)d 5.90( 63.24%) 441. (0.00001) RY*(15) C 22 s( 4.28%)p17.62( 75.35%)d 4.76( 20.37%) 442. (0.00001) RY*(16) C 22 s( 6.48%)p13.45( 87.21%)d 0.97( 6.31%) 443. (0.00001) RY*(17) C 22 s( 36.15%)p 0.06( 2.05%)d 1.71( 61.80%) 444. (0.00001) RY*(18) C 22 s( 3.07%)p 6.51( 20.00%)d25.04( 76.93%) 445. (0.00001) RY*(19) C 22 s( 2.09%)p14.47( 30.20%)d32.44( 67.71%) 446. (0.00001) RY*(20) C 22 s( 4.65%)p 6.56( 30.53%)d13.94( 64.82%) 447. (0.00000) RY*(21) C 22 s( 6.10%)p 1.54( 9.41%)d13.86( 84.50%) 448. (0.00000) RY*(22) C 22 s( 0.35%)p 7.92( 2.79%)d99.99( 96.86%) 449. (0.00613) RY*( 1) C 23 s( 0.78%)p99.99( 89.67%)d12.27( 9.55%) 0.0000 -0.0213 0.0644 -0.0564 -0.0027 -0.0343 0.9410 0.0743 0.0319 -0.0021 0.0582 0.0046 0.0020 0.0000 -0.0000 -0.0000 0.0000 0.0050 -0.0283 -0.0060 0.0102 0.0976 -0.1653 0.0405 -0.2278 0.0114 0.0637 450. (0.00205) RY*( 2) C 23 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0023 0.0481 0.0008 -0.0122 -0.0376 -0.7768 -0.0129 0.1969 0.0265 0.5773 -0.0026 -0.1347 -0.0261 0.0232 0.0124 -0.0148 0.0005 -0.0011 0.0037 -0.0026 0.0007 0.0005 451. (0.00066) RY*( 3) C 23 s( 0.02%)p99.99( 79.22%)d99.99( 20.77%) -0.0000 -0.0003 -0.0045 0.0127 0.0031 0.0000 -0.0316 0.0121 -0.0058 -0.0010 0.4931 -0.1147 0.1020 -0.0032 0.6444 -0.3082 0.1185 -0.2716 0.1520 -0.3007 0.0779 -0.0457 -0.0141 0.0794 -0.0002 0.0605 0.0450 452. (0.00062) RY*( 4) C 23 s( 40.20%)p 0.08( 3.12%)d 1.41( 56.68%) -0.0000 0.0074 0.6302 -0.0603 0.0331 0.0054 0.1321 -0.0285 -0.1121 0.0002 0.0147 -0.0026 -0.0053 -0.0002 0.0085 -0.0046 0.0014 -0.0682 0.0531 0.0074 -0.0072 -0.1802 0.1234 -0.5159 0.4051 0.2105 -0.1921 453. (0.00055) RY*( 5) C 23 s( 0.00%)p 1.00( 42.67%)d 1.34( 57.33%) -0.0000 -0.0000 0.0018 0.0029 0.0009 0.0000 -0.0006 0.0305 0.0113 0.0001 0.0150 -0.4753 -0.1894 0.0002 0.1559 0.3480 0.1349 0.2449 -0.5452 -0.2182 0.4017 -0.0211 0.0208 -0.0217 0.0742 0.0158 0.0101 454. (0.00039) RY*( 6) C 23 s( 1.97%)p 0.55( 1.09%)d49.11( 96.93%) -0.0000 -0.0020 0.0393 0.1301 0.0355 -0.0001 0.0105 0.0508 -0.0142 0.0050 -0.0465 0.0256 -0.0063 0.0073 -0.0664 0.0215 -0.0146 0.0698 0.0287 0.0536 -0.0058 -0.3111 -0.1788 0.3890 0.2432 0.6533 0.4413 455. (0.00013) RY*( 7) C 23 s( 31.49%)p 0.16( 4.93%)d 2.02( 63.58%) -0.0000 0.0214 0.4562 -0.3260 0.0049 0.0322 -0.1389 -0.1669 0.0301 0.0021 -0.0091 -0.0101 0.0018 0.0002 -0.0007 0.0003 -0.0002 0.0466 0.0045 -0.0415 0.0088 0.6755 -0.1446 0.3728 0.0370 0.1160 -0.0274 456. (0.00009) RY*( 8) C 23 s( 38.00%)p 0.82( 31.28%)d 0.81( 30.72%) 457. (0.00004) RY*( 9) C 23 s( 0.00%)p 1.00( 45.99%)d 1.17( 54.01%) 458. (0.00002) RY*(10) C 23 s( 3.02%)p 4.08( 12.32%)d28.04( 84.66%) 459. (0.00002) RY*(11) C 23 s( 78.05%)p 0.04( 2.81%)d 0.25( 19.14%) 460. (0.00001) RY*(12) C 23 s( 12.13%)p 5.87( 71.13%)d 1.38( 16.74%) 461. (0.00001) RY*(13) C 23 s( 0.01%)p99.99( 40.23%)d99.99( 59.76%) 462. (0.00000) RY*(14) C 23 s( 0.00%)p 1.00( 98.74%)d 0.01( 1.25%) 463. (0.00001) RY*(15) C 23 s( 0.02%)p99.99( 25.27%)d99.99( 74.72%) 464. (0.00000) RY*(16) C 23 s( 0.04%)p99.99( 12.71%)d99.99( 87.26%) 465. (0.00000) RY*(17) C 23 s( 0.88%)p 6.89( 6.04%)d99.99( 93.08%) 466. (0.00000) RY*(18) C 23 s( 2.61%)p 2.04( 5.32%)d35.23( 92.06%) 467. (0.00000) RY*(19) C 23 s( 0.05%)p99.99( 65.37%)d99.99( 34.58%) 468. (0.00000) RY*(20) C 23 s( 2.50%)p28.74( 71.77%)d10.31( 25.73%) 469. (0.00000) RY*(21) C 23 s( 88.36%)p 0.02( 1.38%)d 0.12( 10.26%) 470. (0.00000) RY*(22) C 23 s( 0.02%)p99.99( 89.30%)d99.99( 10.69%) 471. (0.00629) RY*( 1) C 24 s( 0.09%)p99.99( 91.26%)d99.99( 8.66%) -0.0000 0.0228 -0.0144 0.0101 -0.0059 0.0223 -0.4725 -0.0568 -0.0467 -0.0222 0.6610 0.0104 0.0114 0.0184 -0.4952 -0.0031 -0.0131 0.0375 -0.2048 -0.0201 0.1441 -0.0142 -0.0448 0.0432 -0.1111 -0.0414 0.0623 472. (0.00219) RY*( 2) C 24 s( 0.32%)p99.99( 99.37%)d 0.95( 0.31%) 0.0000 0.0016 -0.0140 0.0541 0.0107 -0.0372 -0.8320 -0.1028 0.1689 -0.0219 -0.4145 -0.0751 0.0901 0.0134 0.2636 0.0465 -0.0567 0.0239 -0.0214 -0.0200 0.0074 -0.0182 -0.0172 0.0055 -0.0284 -0.0037 0.0101 473. (0.00080) RY*( 3) C 24 s( 0.61%)p99.99( 82.33%)d28.09( 17.06%) 0.0000 -0.0005 -0.0457 0.0628 -0.0068 -0.0009 0.0252 0.0256 0.0286 0.0034 -0.4782 0.2254 -0.0342 0.0047 -0.6830 0.2613 -0.0757 0.1215 -0.0547 0.1567 -0.0606 -0.1321 0.0756 0.1081 -0.0071 0.2756 -0.1176 474. (0.00064) RY*( 4) C 24 s( 50.48%)p 0.09( 4.78%)d 0.89( 44.74%) -0.0000 0.0064 0.7029 -0.1023 0.0141 0.0050 0.0690 0.0395 -0.1055 -0.0059 -0.1352 0.0112 0.0852 0.0050 0.0058 -0.0018 -0.0674 0.4201 -0.2522 -0.2637 0.2131 0.1858 -0.1471 0.1256 -0.1333 -0.0469 0.0216 475. (0.00040) RY*( 5) C 24 s( 4.76%)p 7.22( 34.40%)d12.78( 60.84%) -0.0000 -0.0032 0.1762 0.1271 0.0202 0.0007 -0.0275 0.3631 0.3332 -0.0048 0.1100 0.1381 0.2105 0.0042 0.0117 -0.0918 -0.1278 0.0135 -0.1408 -0.1020 0.1063 -0.1951 0.3609 -0.1698 0.5931 -0.0003 -0.1332 476. (0.00030) RY*( 6) C 24 s( 0.25%)p 9.57( 2.41%)d99.99( 97.34%) -0.0000 -0.0004 0.0284 0.0405 -0.0083 0.0008 0.0024 0.0044 -0.0464 -0.0049 0.0371 0.0045 -0.0653 -0.0079 0.0627 -0.0754 -0.0811 -0.2926 -0.2603 -0.5122 -0.4118 -0.2299 -0.1151 0.3344 0.0566 0.4103 0.1966 477. (0.00013) RY*( 7) C 24 s( 23.02%)p 0.14( 3.16%)d 3.21( 73.82%) -0.0000 0.0192 0.4419 -0.1802 0.0464 0.0132 -0.0785 -0.0803 -0.0844 -0.0227 0.0190 -0.0128 0.0482 0.0160 -0.0554 -0.0034 -0.0708 -0.5821 0.0425 0.3115 -0.0038 0.2713 -0.1190 -0.2649 0.1063 0.3468 -0.1046 478. (0.00009) RY*( 8) C 24 s( 16.74%)p 2.21( 37.04%)d 2.76( 46.21%) 479. (0.00005) RY*( 9) C 24 s( 27.27%)p 1.38( 37.70%)d 1.28( 35.03%) 480. (0.00005) RY*(10) C 24 s( 14.74%)p 2.59( 38.24%)d 3.19( 47.02%) 481. (0.00002) RY*(11) C 24 s( 11.78%)p 2.25( 26.57%)d 5.23( 61.64%) 482. (0.00002) RY*(12) C 24 s( 3.17%)p25.27( 80.13%)d 5.27( 16.70%) 483. (0.00001) RY*(13) C 24 s( 4.46%)p19.24( 85.86%)d 2.17( 9.68%) 484. (0.00000) RY*(14) C 24 s( 89.04%)p 0.04( 3.65%)d 0.08( 7.31%) 485. (0.00000) RY*(15) C 24 s( 1.67%)p46.80( 78.01%)d12.19( 20.32%) 486. (0.00001) RY*(16) C 24 s( 35.29%)p 0.31( 10.86%)d 1.53( 53.85%) 487. (0.00000) RY*(17) C 24 s( 2.00%)p27.43( 54.93%)d21.50( 43.06%) 488. (0.00001) RY*(18) C 24 s( 2.34%)p 7.69( 18.02%)d33.96( 79.64%) 489. (0.00001) RY*(19) C 24 s( 5.47%)p 6.25( 34.21%)d11.02( 60.31%) 490. (0.00001) RY*(20) C 24 s( 4.82%)p 6.97( 33.60%)d12.76( 61.58%) 491. (0.00000) RY*(21) C 24 s( 0.83%)p47.74( 39.63%)d71.73( 59.54%) 492. (0.00000) RY*(22) C 24 s( 0.96%)p 4.17( 4.01%)d98.85( 95.03%) 493. (0.00555) RY*( 1) C 25 s( 0.55%)p99.99( 91.32%)d14.67( 8.12%) 0.0000 -0.0160 0.0675 0.0267 0.0029 0.0186 -0.5419 -0.0378 -0.0109 0.0192 -0.6343 0.0300 -0.0202 -0.0092 0.4613 -0.0277 0.0060 0.0483 -0.1975 -0.0253 0.1420 0.0276 0.0420 -0.0258 0.1183 0.0233 -0.0369 494. (0.00202) RY*( 2) C 25 s( 0.30%)p99.99( 95.19%)d14.89( 4.51%) -0.0000 0.0178 0.0488 0.0153 -0.0095 -0.0240 -0.8174 0.0415 0.1229 0.0141 0.3815 -0.0340 -0.0114 -0.0089 -0.3435 0.0352 0.0101 -0.0682 0.0896 0.0592 -0.0902 -0.0297 0.0477 0.1064 -0.0177 -0.0762 0.0135 495. (0.00135) RY*( 3) C 25 s( 1.28%)p63.29( 80.93%)d13.92( 17.79%) 0.0000 -0.0027 0.1128 -0.0036 -0.0069 0.0004 -0.0143 0.0240 0.0061 0.0068 0.4933 0.1940 0.0467 0.0045 0.6644 0.2883 0.0278 -0.1197 -0.1241 -0.1341 -0.1763 0.0977 0.0176 -0.0650 -0.0174 -0.2885 -0.0398 496. (0.00072) RY*( 4) C 25 s( 56.41%)p 0.10( 5.54%)d 0.67( 38.05%) 0.0000 -0.0064 0.7505 -0.0119 -0.0253 0.0117 0.0556 -0.0258 -0.0456 0.0067 0.0735 0.0180 -0.0518 0.0000 -0.2008 -0.0021 0.0247 0.2820 -0.2771 -0.3303 0.1442 -0.1933 0.1533 -0.1484 0.1027 -0.0013 -0.0315 497. (0.00045) RY*( 5) C 25 s( 0.09%)p99.99( 18.76%)d99.99( 81.15%) -0.0000 -0.0030 0.0220 0.0052 -0.0185 -0.0035 -0.0217 -0.0076 -0.0522 -0.0009 0.2574 -0.1476 0.0674 -0.0015 0.2345 -0.1784 0.0704 0.5226 0.1010 0.5905 0.2015 -0.0852 0.0152 -0.1711 0.2277 0.0373 0.2211 498. (0.00042) RY*( 6) C 25 s( 12.95%)p 2.32( 30.00%)d 4.40( 57.05%) 0.0000 -0.0060 0.3592 -0.0210 0.0004 0.0135 0.0135 0.2562 -0.3658 0.0088 -0.1457 -0.1795 0.1471 -0.0028 0.0797 0.0520 -0.1263 -0.2816 0.4693 0.1845 -0.3608 -0.1350 0.1968 -0.0251 0.1856 0.0565 -0.1070 499. (0.00028) RY*( 7) C 25 s( 16.76%)p 0.43( 7.15%)d 4.54( 76.09%) 0.0000 -0.0098 0.4090 -0.0072 0.0121 0.0241 0.0847 0.0529 0.1047 0.0090 -0.1336 0.0523 -0.0886 -0.0031 0.0370 -0.0622 0.1275 0.0343 0.0354 0.3022 -0.0136 0.1966 -0.1554 0.6165 -0.3610 -0.2549 0.1696 500. (0.00022) RY*( 8) C 25 s( 4.37%)p 4.92( 21.51%)d16.96( 74.12%) -0.0000 -0.0261 -0.0700 0.1884 -0.0513 -0.0052 0.0485 -0.3359 0.0753 0.0055 0.0313 0.0298 0.0969 -0.0071 0.1013 -0.2405 -0.1215 -0.2704 -0.1008 0.0797 0.0618 -0.6941 0.2814 0.1894 -0.0966 -0.1749 0.1046 501. (0.00009) RY*( 9) C 25 s( 5.88%)p 6.18( 36.37%)d 9.81( 57.75%) 502. (0.00006) RY*(10) C 25 s( 4.15%)p 7.59( 31.49%)d15.51( 64.36%) 503. (0.00004) RY*(11) C 25 s( 3.39%)p22.09( 74.78%)d 6.45( 21.84%) 504. (0.00003) RY*(12) C 25 s( 7.55%)p 6.70( 50.63%)d 5.54( 41.81%) 505. (0.00002) RY*(13) C 25 s( 0.89%)p93.26( 82.72%)d18.48( 16.39%) 506. (0.00003) RY*(14) C 25 s( 4.22%)p 8.72( 36.75%)d14.00( 59.03%) 507. (0.00002) RY*(15) C 25 s( 1.58%)p17.09( 26.97%)d45.29( 71.45%) 508. (0.00001) RY*(16) C 25 s( 1.15%)p15.34( 17.61%)d70.77( 81.24%) 509. (0.00000) RY*(17) C 25 s( 0.01%)p99.99( 94.75%)d99.99( 5.24%) 510. (0.00000) RY*(18) C 25 s( 1.21%)p 0.64( 0.77%)d80.97( 98.02%) 511. (0.00000) RY*(19) C 25 s( 96.72%)p 0.01( 1.28%)d 0.02( 2.00%) 512. (0.00001) RY*(20) C 25 s( 79.79%)p 0.20( 15.89%)d 0.05( 4.32%) 513. (0.00001) RY*(21) C 25 s( 0.70%)p99.99( 78.38%)d29.97( 20.92%) 514. (0.00000) RY*(22) C 25 s( 0.19%)p 7.24( 1.36%)d99.99( 98.45%) 515. (0.00093) RY*( 1) H 26 s( 98.78%)p 0.01( 1.22%) 0.0024 0.9938 0.0067 0.0718 0.0257 -0.0800 516. (0.00027) RY*( 2) H 26 s( 85.76%)p 0.17( 14.24%) 0.0034 -0.0380 0.9253 -0.0014 0.0920 -0.3659 517. (0.00021) RY*( 3) H 26 s( 4.80%)p19.82( 95.20%) 0.0021 0.0322 0.2168 0.0895 0.6622 0.7109 518. (0.00005) RY*( 4) H 26 s( 10.08%)p 8.92( 89.92%) 519. (0.00005) RY*( 5) H 26 s( 0.61%)p99.99( 99.39%) 520. (0.00042) RY*( 1) H 27 s( 99.29%)p 0.01( 0.71%) -0.0027 0.9964 -0.0094 0.0548 -0.0429 0.0472 521. (0.00021) RY*( 2) H 27 s( 4.37%)p21.90( 95.63%) 0.0012 0.0178 0.2082 -0.0007 -0.5350 -0.8186 522. (0.00017) RY*( 3) H 27 s( 87.19%)p 0.15( 12.81%) 0.0050 0.0299 0.9332 -0.1576 0.3201 0.0289 523. (0.00005) RY*( 4) H 27 s( 3.30%)p29.29( 96.70%) 524. (0.00003) RY*( 5) H 27 s( 5.89%)p15.96( 94.11%) 525. (0.00032) RY*( 1) H 28 s( 96.59%)p 0.04( 3.41%) 0.0043 0.9821 0.0371 -0.1844 -0.0113 0.0002 526. (0.00019) RY*( 2) H 28 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0006 0.0349 -0.5666 -0.8232 527. (0.00017) RY*( 3) H 28 s( 93.75%)p 0.07( 6.25%) 0.0042 -0.0835 0.9647 -0.2494 -0.0151 0.0005 528. (0.00005) RY*( 4) H 28 s( 0.02%)p99.99( 99.98%) 529. (0.00004) RY*( 5) H 28 s( 9.68%)p 9.34( 90.32%) 530. (0.00042) RY*( 1) H 29 s( 99.29%)p 0.01( 0.71%) -0.0027 0.9964 -0.0094 0.0490 0.0494 -0.0472 531. (0.00021) RY*( 2) H 29 s( 4.36%)p21.91( 95.64%) 0.0012 0.0177 0.2082 -0.0667 0.5308 0.8186 532. (0.00017) RY*( 3) H 29 s( 87.19%)p 0.15( 12.81%) 0.0050 0.0299 0.9333 -0.1169 -0.3370 -0.0290 533. (0.00005) RY*( 4) H 29 s( 3.30%)p29.29( 96.70%) 534. (0.00003) RY*( 5) H 29 s( 5.89%)p15.97( 94.11%) 535. (0.00093) RY*( 1) H 30 s( 98.78%)p 0.01( 1.22%) 0.0024 0.9938 0.0067 0.0744 -0.0166 0.0801 536. (0.00027) RY*( 2) H 30 s( 85.74%)p 0.17( 14.26%) 0.0034 -0.0380 0.9252 0.0098 -0.0911 0.3663 537. (0.00021) RY*( 3) H 30 s( 4.83%)p19.72( 95.17%) 0.0021 0.0322 0.2173 0.1706 -0.6462 -0.7107 538. (0.00005) RY*( 4) H 30 s( 9.79%)p 9.21( 90.21%) 539. (0.00005) RY*( 5) H 30 s( 0.89%)p99.99( 99.11%) 540. (0.00093) RY*( 1) H 31 s( 98.78%)p 0.01( 1.22%) 0.0024 0.9939 0.0067 -0.0581 0.0493 -0.0800 541. (0.00027) RY*( 2) H 31 s( 85.73%)p 0.17( 14.27%) 0.0034 -0.0380 0.9251 -0.0783 -0.0469 -0.3666 542. (0.00021) RY*( 3) H 31 s( 4.84%)p19.66( 95.16%) 0.0021 0.0322 0.2176 -0.6185 -0.2538 0.7104 543. (0.00005) RY*( 4) H 31 s( 1.23%)p80.25( 98.77%) 544. (0.00005) RY*( 5) H 31 s( 9.45%)p 9.58( 90.55%) 545. (0.00042) RY*( 1) H 32 s( 99.29%)p 0.01( 0.71%) -0.0027 0.9964 -0.0094 0.0098 0.0689 0.0472 546. (0.00021) RY*( 2) H 32 s( 4.40%)p21.74( 95.60%) 0.0012 0.0177 0.2089 0.4637 0.2670 -0.8184 547. (0.00017) RY*( 3) H 32 s( 87.15%)p 0.15( 12.85%) 0.0050 0.0299 0.9331 -0.1987 -0.2968 0.0294 548. (0.00004) RY*( 4) H 32 s( 6.45%)p14.51( 93.55%) 549. (0.00003) RY*( 5) H 32 s( 2.75%)p35.38( 97.25%) 550. (0.00032) RY*( 1) H 33 s( 96.59%)p 0.04( 3.41%) 0.0043 0.9821 0.0371 0.1020 -0.1539 0.0001 551. (0.00019) RY*( 2) H 33 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0004 -0.4733 -0.3140 0.8231 552. (0.00017) RY*( 3) H 33 s( 93.75%)p 0.07( 6.25%) 0.0042 -0.0834 0.9646 0.1384 -0.2082 -0.0004 553. (0.00004) RY*( 4) H 33 s( 9.69%)p 9.32( 90.31%) 554. (0.00005) RY*( 5) H 33 s( 0.01%)p 1.00( 99.99%) 555. (0.00042) RY*( 1) H 34 s( 99.29%)p 0.01( 0.71%) -0.0027 0.9964 -0.0094 -0.0673 0.0178 -0.0472 556. (0.00021) RY*( 2) H 34 s( 4.40%)p21.75( 95.60%) 0.0012 0.0177 0.2089 -0.4262 -0.3233 0.8184 557. (0.00017) RY*( 3) H 34 s( 87.16%)p 0.15( 12.84%) 0.0050 0.0299 0.9331 0.3507 0.0676 -0.0295 558. (0.00004) RY*( 4) H 34 s( 0.02%)p99.99( 99.98%) 559. (0.00004) RY*( 5) H 34 s( 9.17%)p 9.90( 90.83%) 560. (0.01562) BD*( 1) C 1 - C 2 ( 49.78%) 0.7055* C 1 s( 35.19%)p 1.84( 64.70%)d 0.00( 0.11%) -0.0001 -0.5931 0.0119 0.0026 0.0005 0.2303 0.0286 0.0062 0.0019 0.6589 -0.0345 0.0057 -0.0004 0.3972 0.0044 0.0056 0.0012 -0.0089 -0.0063 -0.0184 0.0054 -0.0209 -0.0027 0.0082 0.0046 0.0078 -0.0033 ( 50.22%) -0.7087* C 2 s( 35.52%)p 1.81( 64.37%)d 0.00( 0.11%) -0.0000 -0.5959 0.0102 0.0010 -0.0001 -0.2724 0.0385 0.0001 0.0012 -0.6347 -0.0076 -0.0105 -0.0006 -0.4057 0.0198 -0.0045 0.0007 -0.0032 -0.0084 -0.0121 0.0028 -0.0214 -0.0030 0.0157 0.0029 0.0110 -0.0040 561. (0.01445) BD*( 1) C 1 - C 6 ( 50.46%) 0.7104* C 1 s( 35.73%)p 1.80( 64.16%)d 0.00( 0.12%) 0.0001 0.5976 -0.0108 0.0012 0.0007 -0.4192 -0.0201 -0.0077 -0.0032 0.6810 -0.0306 0.0064 0.0010 0.0057 -0.0240 -0.0025 -0.0014 -0.0233 -0.0049 0.0116 -0.0077 0.0025 -0.0033 -0.0046 -0.0045 -0.0182 -0.0001 ( 49.54%) -0.7038* C 6 s( 36.27%)p 1.75( 63.64%)d 0.00( 0.09%) 0.0000 0.6019 0.0204 0.0001 -0.0001 0.4474 -0.0357 0.0002 0.0006 -0.6589 -0.0075 0.0048 -0.0027 0.0147 -0.0226 0.0034 -0.0009 -0.0163 -0.0074 0.0065 -0.0055 0.0073 -0.0043 -0.0135 -0.0015 -0.0163 -0.0011 562. (0.01359) BD*( 1) C 1 - H 34 ( 38.47%) 0.6202* C 1 s( 28.95%)p 2.45( 71.01%)d 0.00( 0.04%) 0.0004 -0.5377 -0.0185 -0.0014 0.0002 -0.7240 -0.0153 0.0031 0.0021 0.0289 0.0000 -0.0008 0.0002 -0.4298 -0.0090 0.0021 0.0013 -0.0007 0.0005 -0.0142 -0.0055 -0.0001 0.0023 -0.0117 -0.0072 0.0013 -0.0004 ( 61.53%) -0.7844* H 34 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0011 -0.0008 0.0173 -0.0005 0.0105 563. (0.01563) BD*( 1) C 2 - C 3 ( 50.22%) 0.7087* C 2 s( 35.52%)p 1.81( 64.37%)d 0.00( 0.11%) 0.0000 0.5959 -0.0102 -0.0010 0.0001 -0.6929 0.0079 -0.0096 -0.0001 -0.0052 0.0384 0.0042 0.0014 -0.4018 0.0198 -0.0046 0.0007 -0.0090 0.0038 0.0244 0.0017 0.0029 -0.0037 0.0133 0.0080 -0.0109 0.0040 ( 49.78%) -0.7055* C 3 s( 35.19%)p 1.84( 64.70%)d 0.00( 0.11%) 0.0001 0.5931 -0.0119 -0.0026 -0.0005 0.6963 -0.0206 0.0076 0.0003 -0.0446 0.0398 0.0035 0.0019 0.3975 0.0044 0.0056 0.0012 0.0003 0.0011 0.0264 0.0004 0.0088 -0.0060 0.0122 0.0077 -0.0078 0.0033 564. (0.29224) BD*( 2) C 2 - C 3 ( 53.15%) 0.7291* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0018 -0.0002 -0.0010 -0.0003 -0.4747 -0.0055 0.0052 -0.0012 -0.3187 -0.0039 0.0030 -0.0007 0.8199 0.0087 -0.0091 0.0021 -0.0014 0.0018 -0.0122 -0.0012 0.0137 -0.0010 0.0124 0.0010 -0.0055 -0.0038 ( 46.85%) -0.6844* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0035 0.0006 -0.0010 0.0001 -0.4821 -0.0052 0.0057 -0.0003 -0.3250 -0.0031 0.0027 -0.0003 0.8132 0.0101 -0.0091 0.0006 -0.0105 -0.0000 0.0015 0.0022 0.0083 -0.0018 0.0005 -0.0017 0.0164 0.0015 565. (0.01261) BD*( 1) C 2 - H 33 ( 38.64%) 0.6216* C 2 s( 28.82%)p 2.47( 71.13%)d 0.00( 0.05%) -0.0004 0.5366 0.0166 0.0017 -0.0002 0.4668 0.0102 -0.0030 -0.0003 -0.7022 -0.0153 0.0046 0.0004 -0.0015 -0.0000 0.0000 -0.0000 -0.0162 -0.0076 -0.0016 -0.0016 -0.0011 -0.0010 -0.0069 -0.0032 -0.0092 -0.0040 ( 61.36%) -0.7834* H 33 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0006 0.0008 -0.0111 0.0167 0.0000 566. (0.01444) BD*( 1) C 3 - C 4 ( 50.46%) 0.7104* C 3 s( 35.73%)p 1.80( 64.16%)d 0.00( 0.12%) 0.0001 0.5976 -0.0108 0.0012 0.0007 -0.4615 0.0360 -0.0029 0.0003 0.6530 0.0066 0.0096 0.0033 -0.0101 0.0239 0.0026 0.0014 -0.0195 -0.0066 0.0068 -0.0061 0.0097 -0.0058 -0.0135 -0.0004 -0.0183 -0.0001 ( 49.54%) -0.7038* C 4 s( 36.27%)p 1.75( 63.63%)d 0.00( 0.09%) 0.0000 0.6019 0.0204 0.0001 -0.0001 0.4338 0.0208 -0.0045 0.0023 -0.6678 0.0299 0.0017 -0.0016 -0.0166 0.0226 -0.0034 0.0009 -0.0210 -0.0063 0.0092 -0.0060 0.0032 -0.0034 -0.0022 -0.0042 -0.0163 -0.0011 567. (0.01362) BD*( 1) C 3 - H 32 ( 38.47%) 0.6202* C 3 s( 28.95%)p 2.45( 71.01%)d 0.00( 0.04%) -0.0004 0.5377 0.0185 0.0014 -0.0002 -0.2591 -0.0060 0.0006 0.0010 -0.6807 -0.0142 0.0032 0.0018 -0.4233 -0.0089 0.0021 0.0013 0.0088 0.0049 0.0056 -0.0000 0.0132 0.0059 -0.0077 -0.0054 -0.0012 0.0004 ( 61.53%) -0.7844* H 32 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0011 0.0008 0.0063 0.0161 0.0105 568. (0.02709) BD*( 1) C 4 - C 5 ( 51.74%) 0.7193* C 4 s( 34.65%)p 1.88( 65.25%)d 0.00( 0.10%) 0.0001 0.5886 0.0034 -0.0007 0.0007 0.1986 0.0110 -0.0023 0.0018 0.6491 -0.0128 -0.0011 0.0003 0.4374 0.0060 -0.0041 0.0012 0.0087 0.0066 0.0161 -0.0032 0.0206 0.0039 -0.0086 -0.0054 -0.0085 0.0032 ( 48.26%) -0.6947* C 5 s( 33.54%)p 1.98( 66.40%)d 0.00( 0.06%) -0.0000 0.5791 0.0008 -0.0004 0.0002 -0.2767 0.0028 -0.0001 0.0004 -0.6686 -0.0041 -0.0066 -0.0007 -0.3744 0.0100 -0.0036 -0.0009 0.0038 0.0093 0.0104 -0.0010 0.0148 0.0052 -0.0062 -0.0056 -0.0090 0.0028 569. (0.01330) BD*( 1) C 4 - H 31 ( 38.62%) 0.6214* C 4 s( 28.91%)p 2.46( 71.03%)d 0.00( 0.06%) -0.0004 0.5373 -0.0194 0.0002 -0.0005 -0.7229 -0.0117 0.0024 0.0036 0.0254 0.0119 -0.0003 0.0003 -0.4321 0.0004 0.0005 0.0023 -0.0042 0.0018 0.0196 0.0027 0.0006 -0.0028 0.0128 0.0064 -0.0043 0.0023 ( 61.38%) -0.7835* H 31 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0009 0.0011 0.0141 -0.0001 0.0090 570. (0.02624) BD*( 1) C 5 - C 6 ( 48.27%) 0.6947* C 5 s( 33.57%)p 1.98( 66.37%)d 0.00( 0.06%) 0.0000 -0.5794 -0.0008 0.0004 -0.0002 -0.7400 -0.0030 -0.0059 -0.0005 -0.0052 0.0039 0.0025 0.0006 -0.3404 0.0096 -0.0037 -0.0009 0.0019 -0.0024 -0.0177 -0.0044 -0.0039 0.0028 -0.0070 -0.0107 0.0089 -0.0029 ( 51.73%) -0.7193* C 6 s( 34.66%)p 1.88( 65.24%)d 0.00( 0.10%) -0.0001 -0.5887 -0.0035 0.0007 -0.0007 0.6777 -0.0075 -0.0019 0.0010 -0.0683 0.0151 -0.0017 0.0016 0.4337 0.0060 -0.0041 0.0012 0.0001 -0.0007 -0.0253 -0.0023 -0.0068 0.0044 -0.0122 -0.0085 0.0086 -0.0032 571. (0.41306) BD*( 2) C 5 - C 6 ( 44.99%) 0.6708* C 5 s( 0.04%)p99.99( 99.95%)d 0.22( 0.01%) -0.0000 -0.0207 -0.0017 -0.0003 0.0001 0.4109 0.0082 -0.0032 0.0001 0.2950 0.0027 -0.0066 0.0008 -0.8622 0.0111 0.0028 0.0004 0.0032 0.0001 -0.0024 -0.0028 -0.0012 0.0004 0.0018 0.0043 -0.0057 -0.0042 ( 55.01%) -0.7417* C 6 s( 0.05%)p99.99( 99.91%)d 0.75( 0.04%) -0.0002 -0.0215 -0.0059 -0.0007 -0.0005 0.5203 -0.0017 0.0014 0.0017 0.3157 0.0031 -0.0003 0.0010 -0.7929 0.0026 -0.0019 -0.0022 -0.0076 -0.0015 0.0043 0.0019 0.0027 0.0002 -0.0050 -0.0008 0.0159 0.0024 572. (0.03129) BD*( 1) C 5 - C 8 ( 49.90%) 0.7064* C 5 s( 32.75%)p 2.05( 67.19%)d 0.00( 0.06%) -0.0001 -0.5723 -0.0009 -0.0006 0.0006 0.4543 0.0092 -0.0014 0.0003 -0.6820 -0.0139 0.0021 -0.0005 -0.0031 0.0000 0.0000 0.0000 0.0145 0.0098 -0.0056 0.0048 -0.0037 0.0032 0.0061 0.0041 0.0129 0.0024 ( 50.10%) -0.7078* C 8 s( 33.30%)p 2.00( 66.64%)d 0.00( 0.06%) 0.0000 -0.5771 -0.0011 0.0000 -0.0000 -0.4511 -0.0051 0.0003 -0.0004 0.6803 0.0077 -0.0005 0.0005 -0.0000 0.0000 -0.0000 0.0000 0.0121 0.0109 0.0031 -0.0005 0.0021 -0.0003 0.0051 0.0046 0.0165 -0.0020 573. (0.01334) BD*( 1) C 6 - H 7 ( 38.62%) 0.6214* C 6 s( 28.89%)p 2.46( 71.04%)d 0.00( 0.06%) 0.0004 -0.5372 0.0195 -0.0002 0.0005 -0.2614 0.0065 0.0006 0.0017 -0.6778 -0.0154 0.0023 0.0032 -0.4271 0.0004 0.0005 0.0023 -0.0062 -0.0058 -0.0082 0.0016 -0.0178 -0.0036 0.0119 0.0032 0.0042 -0.0023 ( 61.38%) -0.7835* H 7 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0009 -0.0011 0.0054 0.0131 0.0090 574. (0.03129) BD*( 1) C 8 - C 9 ( 50.10%) 0.7078* C 8 s( 33.31%)p 2.00( 66.63%)d 0.00( 0.06%) -0.0000 0.5771 0.0011 -0.0000 0.0000 0.3636 0.0041 -0.0003 0.0003 0.7308 0.0082 -0.0006 0.0006 0.0000 0.0000 0.0000 -0.0000 0.0104 0.0094 0.0033 -0.0005 -0.0017 0.0003 -0.0079 -0.0071 -0.0165 0.0020 ( 49.90%) -0.7064* C 9 s( 32.76%)p 2.05( 67.18%)d 0.00( 0.06%) 0.0001 0.5723 0.0009 0.0006 -0.0006 -0.3635 -0.0074 0.0011 -0.0003 -0.7344 -0.0149 0.0022 -0.0006 0.0031 -0.0000 -0.0000 -0.0000 0.0125 0.0085 -0.0060 0.0052 0.0030 -0.0026 -0.0095 -0.0064 -0.0129 -0.0024 575. (0.03129) BD*( 1) C 8 - C 20 ( 50.10%) 0.7078* C 8 s( 33.31%)p 2.00( 66.63%)d 0.00( 0.06%) -0.0000 0.5771 0.0011 -0.0000 0.0000 -0.8147 -0.0092 0.0006 -0.0006 -0.0505 -0.0006 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0016 0.0015 -0.0002 0.0000 0.0037 -0.0006 0.0130 0.0117 -0.0165 0.0020 ( 49.90%) -0.7064* C 20 s( 32.76%)p 2.05( 67.18%)d 0.00( 0.06%) 0.0001 0.5723 0.0009 0.0006 -0.0006 0.8180 0.0166 -0.0025 0.0006 0.0489 0.0010 -0.0001 0.0000 -0.0031 0.0000 0.0000 0.0000 0.0019 0.0013 0.0004 -0.0004 -0.0067 0.0058 0.0156 0.0105 -0.0129 -0.0024 576. (0.02624) BD*( 1) C 9 - C 10 ( 48.27%) 0.6947* C 9 s( 33.57%)p 1.98( 66.37%)d 0.00( 0.06%) 0.0000 -0.5794 -0.0008 0.0004 -0.0002 0.3745 -0.0019 0.0007 -0.0003 -0.6384 -0.0045 -0.0063 -0.0007 -0.3402 0.0096 -0.0037 -0.0009 0.0051 0.0105 0.0122 -0.0002 -0.0134 -0.0052 0.0051 0.0033 0.0089 -0.0029 ( 51.73%) -0.7193* C 10 s( 34.66%)p 1.88( 65.24%)d 0.00( 0.10%) -0.0001 -0.5887 -0.0035 0.0007 -0.0007 -0.2798 -0.0093 0.0024 -0.0019 0.6212 -0.0140 -0.0008 0.0001 0.4334 0.0060 -0.0041 0.0012 0.0106 0.0077 0.0185 -0.0027 -0.0185 -0.0042 0.0062 0.0036 0.0086 -0.0032 577. (0.41309) BD*( 2) C 9 - C 10 ( 44.99%) 0.6707* C 9 s( 0.04%)p99.99( 99.95%)d 0.23( 0.01%) -0.0000 -0.0206 -0.0017 -0.0003 0.0001 -0.4605 -0.0064 0.0073 -0.0007 0.2082 0.0057 0.0005 -0.0003 -0.8624 0.0111 0.0028 0.0004 -0.0031 -0.0037 0.0022 0.0011 -0.0015 -0.0026 0.0019 -0.0020 -0.0057 -0.0042 ( 55.01%) -0.7417* C 10 s( 0.05%)p99.99( 99.91%)d 0.75( 0.04%) -0.0002 -0.0215 -0.0059 -0.0007 -0.0005 -0.5333 -0.0018 -0.0004 -0.0017 0.2925 -0.0030 0.0014 0.0010 -0.7932 0.0026 -0.0019 -0.0022 0.0081 0.0014 -0.0045 -0.0011 0.0023 0.0015 -0.0041 -0.0009 0.0159 0.0024 578. (0.02588) BD*( 1) C 9 - C 14 ( 48.23%) 0.6945* C 9 s( 33.53%)p 1.98( 66.40%)d 0.00( 0.06%) 0.0000 -0.5791 -0.0008 0.0004 -0.0002 -0.7176 -0.0022 -0.0058 -0.0004 -0.0946 -0.0045 -0.0032 -0.0006 0.3741 -0.0100 0.0036 0.0009 -0.0034 -0.0002 0.0180 0.0040 -0.0017 0.0034 -0.0064 -0.0109 0.0090 -0.0028 ( 51.77%) -0.7195* C 14 s( 34.68%)p 1.88( 65.21%)d 0.00( 0.10%) -0.0001 -0.5889 -0.0035 0.0007 -0.0007 0.6814 -0.0054 -0.0019 0.0013 0.1434 -0.0161 0.0013 -0.0015 -0.4086 -0.0058 0.0044 -0.0011 -0.0027 -0.0013 0.0260 0.0019 -0.0032 0.0048 -0.0118 -0.0083 0.0089 -0.0033 579. (0.01446) BD*( 1) C 10 - C 11 ( 49.54%) 0.7038* C 10 s( 36.27%)p 1.75( 63.64%)d 0.00( 0.09%) -0.0000 -0.6019 -0.0204 -0.0001 0.0001 -0.3469 -0.0243 0.0042 -0.0021 -0.7169 0.0272 0.0023 -0.0018 -0.0146 0.0225 -0.0034 0.0009 -0.0199 -0.0050 0.0095 -0.0064 -0.0020 0.0026 0.0073 0.0056 0.0163 0.0011 ( 50.46%) -0.7104* C 11 s( 35.73%)p 1.80( 64.15%)d 0.00( 0.12%) -0.0001 -0.5976 0.0108 -0.0012 -0.0007 0.3773 -0.0366 0.0017 -0.0007 0.7050 0.0022 0.0098 0.0033 -0.0103 0.0239 0.0026 0.0014 -0.0156 -0.0063 0.0079 -0.0067 -0.0088 0.0050 0.0179 0.0020 0.0183 0.0001 580. (0.01334) BD*( 1) C 10 - H 19 ( 38.62%) 0.6214* C 10 s( 28.89%)p 2.46( 71.04%)d 0.00( 0.06%) -0.0004 0.5372 -0.0195 0.0002 -0.0005 -0.7178 -0.0101 0.0023 0.0036 -0.1124 -0.0133 0.0006 0.0002 0.4269 -0.0004 -0.0005 -0.0023 0.0072 -0.0002 -0.0195 -0.0023 -0.0018 -0.0031 0.0114 0.0067 -0.0042 0.0023 ( 61.38%) -0.7835* H 19 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0009 0.0011 0.0140 0.0019 -0.0090 581. (0.01563) BD*( 1) C 11 - C 12 ( 49.78%) 0.7055* C 11 s( 35.19%)p 1.84( 64.71%)d 0.00( 0.11%) -0.0001 -0.5930 0.0119 0.0026 0.0005 -0.6856 0.0155 -0.0080 -0.0006 -0.1301 0.0420 0.0025 0.0018 0.3974 0.0044 0.0056 0.0012 -0.0027 -0.0008 0.0273 -0.0003 -0.0055 0.0060 -0.0119 -0.0077 0.0078 -0.0033 ( 50.22%) -0.7087* C 12 s( 35.52%)p 1.81( 64.37%)d 0.00( 0.11%) -0.0000 -0.5959 0.0102 0.0010 -0.0001 0.6884 -0.0126 0.0090 -0.0001 0.0802 0.0372 0.0054 0.0014 -0.4016 0.0198 -0.0046 0.0007 -0.0120 0.0017 0.0246 0.0013 0.0002 0.0039 -0.0107 -0.0087 0.0109 -0.0040 582. (0.29224) BD*( 2) C 11 - C 12 ( 46.84%) 0.6844* C 11 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0035 0.0006 -0.0011 0.0001 -0.5183 -0.0056 0.0059 -0.0003 0.2625 0.0024 -0.0020 0.0003 -0.8135 -0.0101 0.0091 -0.0006 0.0103 -0.0004 -0.0025 -0.0020 0.0081 -0.0021 -0.0021 -0.0016 0.0164 0.0015 ( 53.16%) -0.7291* C 12 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0018 -0.0001 -0.0010 -0.0003 -0.5101 -0.0059 0.0055 -0.0012 0.2572 0.0032 -0.0023 0.0006 -0.8203 -0.0087 0.0091 -0.0021 0.0044 -0.0015 0.0104 0.0013 0.0151 -0.0008 0.0116 0.0014 -0.0055 -0.0038 583. (0.01362) BD*( 1) C 11 - H 18 ( 38.47%) 0.6202* C 11 s( 28.95%)p 2.45( 71.01%)d 0.00( 0.04%) -0.0004 0.5377 0.0185 0.0014 -0.0002 -0.3413 -0.0077 0.0009 0.0012 0.6438 0.0133 -0.0031 -0.0017 0.4229 0.0089 -0.0021 -0.0013 -0.0104 -0.0061 -0.0072 -0.0007 0.0124 0.0059 -0.0053 -0.0040 -0.0012 0.0004 ( 61.53%) -0.7844* H 18 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0011 0.0008 0.0083 -0.0152 -0.0105 584. (0.01562) BD*( 1) C 12 - C 13 ( 50.22%) 0.7087* C 12 s( 35.52%)p 1.81( 64.37%)d 0.00( 0.11%) 0.0000 0.5959 -0.0102 -0.0010 0.0001 0.3489 -0.0373 0.0012 -0.0011 -0.5964 -0.0123 -0.0105 -0.0008 -0.4052 0.0198 -0.0045 0.0007 -0.0070 -0.0088 -0.0146 0.0024 0.0198 0.0034 -0.0144 -0.0007 -0.0110 0.0040 ( 49.78%) -0.7055* C 13 s( 35.19%)p 1.84( 64.71%)d 0.00( 0.11%) 0.0001 0.5931 -0.0119 -0.0026 -0.0005 -0.3110 -0.0241 -0.0068 -0.0018 0.6261 -0.0377 0.0049 -0.0007 0.3953 0.0044 0.0056 0.0012 -0.0107 -0.0072 -0.0208 0.0050 0.0185 0.0034 -0.0058 -0.0029 -0.0078 0.0033 585. (0.01261) BD*( 1) C 12 - H 17 ( 38.64%) 0.6216* C 12 s( 28.82%)p 2.47( 71.13%)d 0.00( 0.05%) 0.0004 -0.5366 -0.0166 -0.0017 0.0002 -0.3765 -0.0082 0.0025 0.0002 -0.7545 -0.0164 0.0049 0.0005 -0.0013 -0.0000 0.0000 -0.0000 -0.0140 -0.0065 -0.0018 -0.0017 0.0009 0.0008 0.0106 0.0050 0.0092 0.0040 ( 61.36%) -0.7834* H 17 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0006 -0.0008 0.0089 0.0180 -0.0000 586. (0.01443) BD*( 1) C 13 - C 14 ( 50.46%) 0.7104* C 13 s( 35.73%)p 1.80( 64.16%)d 0.00( 0.12%) 0.0001 0.5976 -0.0108 0.0012 0.0007 -0.3330 -0.0238 -0.0069 -0.0031 -0.7271 0.0279 -0.0073 -0.0014 -0.0072 0.0240 0.0025 0.0014 0.0215 0.0037 -0.0118 0.0080 0.0010 -0.0023 -0.0102 -0.0055 -0.0183 -0.0001 ( 49.54%) -0.7038* C 14 s( 36.28%)p 1.75( 63.63%)d 0.00( 0.09%) 0.0000 0.6020 0.0204 0.0001 -0.0001 0.3605 -0.0363 0.0007 0.0002 0.7100 0.0031 -0.0047 0.0028 -0.0179 0.0225 -0.0034 0.0009 0.0124 0.0068 -0.0073 0.0059 0.0064 -0.0036 -0.0171 -0.0033 -0.0164 -0.0011 587. (0.25764) BD*( 2) C 13 - C 14 ( 48.47%) 0.6962* C 13 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0010 0.0012 -0.0018 0.0001 0.5293 0.0061 -0.0050 0.0011 -0.2497 -0.0036 0.0038 -0.0000 0.8104 0.0075 -0.0080 0.0016 -0.0004 -0.0014 -0.0084 -0.0016 -0.0095 -0.0022 -0.0112 -0.0005 0.0114 -0.0006 ( 51.53%) -0.7179* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0024 -0.0024 -0.0008 -0.0005 0.5374 0.0055 0.0061 0.0016 -0.2545 -0.0060 -0.0026 -0.0014 0.8036 0.0067 0.0099 0.0016 0.0102 0.0013 0.0018 0.0022 0.0117 0.0046 0.0014 0.0041 0.0094 -0.0015 588. (0.01359) BD*( 1) C 13 - H 16 ( 38.47%) 0.6202* C 13 s( 28.95%)p 2.45( 71.01%)d 0.00( 0.04%) 0.0004 -0.5377 -0.0185 -0.0014 0.0002 -0.7143 -0.0152 0.0030 0.0021 -0.1183 -0.0019 0.0011 0.0000 0.4308 0.0090 -0.0022 -0.0013 -0.0022 -0.0022 0.0141 0.0051 0.0017 0.0030 -0.0116 -0.0069 0.0014 -0.0004 ( 61.53%) -0.7844* H 16 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0011 -0.0008 0.0171 0.0026 -0.0105 589. (0.01331) BD*( 1) C 14 - H 15 ( 38.62%) 0.6214* C 14 s( 28.91%)p 2.46( 71.03%)d 0.00( 0.06%) -0.0004 0.5373 -0.0194 0.0002 -0.0005 0.3399 -0.0045 -0.0009 -0.0020 -0.6390 -0.0161 0.0022 0.0030 -0.4315 0.0004 0.0005 0.0023 -0.0090 -0.0065 -0.0103 0.0011 0.0167 0.0038 -0.0100 -0.0017 -0.0043 0.0023 ( 61.38%) -0.7835* H 15 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0009 0.0011 -0.0069 0.0123 0.0090 590. (0.02588) BD*( 1) C 20 - C 21 ( 48.23%) 0.6945* C 20 s( 33.54%)p 1.98( 66.40%)d 0.00( 0.06%) 0.0000 -0.5791 -0.0008 0.0004 -0.0002 0.3665 0.0050 0.0052 0.0008 0.6241 0.0003 0.0041 0.0001 -0.3742 0.0100 -0.0036 -0.0009 -0.0070 -0.0079 0.0055 0.0047 0.0172 0.0024 0.0020 0.0075 0.0090 -0.0028 ( 51.77%) -0.7195* C 21 s( 34.68%)p 1.88( 65.21%)d 0.00( 0.10%) -0.0001 -0.5889 -0.0035 0.0007 -0.0007 -0.3974 0.0169 -0.0005 0.0009 -0.5717 -0.0013 0.0023 -0.0017 0.4087 0.0058 -0.0044 0.0011 -0.0103 -0.0069 0.0071 0.0052 0.0252 -0.0002 0.0062 0.0048 0.0089 -0.0033 591. (0.02624) BD*( 1) C 20 - C 25 ( 48.27%) 0.6947* C 20 s( 33.57%)p 1.98( 66.37%)d 0.00( 0.06%) 0.0000 -0.5794 -0.0008 0.0004 -0.0002 0.4422 0.0049 0.0056 0.0008 -0.5935 0.0000 -0.0031 -0.0001 0.3403 -0.0096 0.0037 0.0009 0.0072 0.0097 -0.0075 -0.0049 0.0165 0.0018 0.0001 0.0052 0.0089 -0.0029 ( 51.73%) -0.7193* C 25 s( 34.66%)p 1.88( 65.24%)d 0.00( 0.10%) -0.0001 -0.5887 -0.0035 0.0007 -0.0007 -0.4632 0.0166 -0.0002 0.0006 0.4995 0.0031 -0.0026 0.0018 -0.4336 -0.0060 0.0041 -0.0012 0.0118 0.0080 -0.0098 -0.0049 0.0243 -0.0008 0.0033 0.0030 0.0086 -0.0032 592. (0.41308) BD*( 2) C 20 - C 25 ( 44.99%) 0.6707* C 20 s( 0.04%)p99.99( 99.95%)d 0.23( 0.01%) 0.0000 0.0206 0.0017 0.0004 -0.0001 0.0125 0.0028 0.0033 -0.0006 -0.5054 -0.0081 0.0065 -0.0006 -0.8623 0.0111 0.0028 0.0004 0.0008 0.0041 0.0005 0.0020 -0.0026 -0.0020 0.0035 0.0013 0.0057 0.0042 ( 55.01%) -0.7417* C 25 s( 0.05%)p99.99( 99.91%)d 0.75( 0.04%) 0.0002 0.0215 0.0059 0.0007 0.0005 0.0619 -0.0035 0.0011 0.0003 -0.6053 -0.0005 -0.0009 -0.0020 -0.7930 0.0026 -0.0019 -0.0022 -0.0027 -0.0004 -0.0004 -0.0010 0.0051 0.0016 -0.0087 -0.0016 -0.0159 -0.0024 593. (0.01443) BD*( 1) C 21 - C 22 ( 49.54%) 0.7038* C 21 s( 36.28%)p 1.75( 63.63%)d 0.00( 0.09%) -0.0000 -0.6020 -0.0204 -0.0001 0.0001 0.7944 -0.0113 -0.0041 0.0026 0.0557 -0.0346 0.0025 -0.0009 -0.0178 0.0225 -0.0034 0.0009 0.0036 -0.0024 -0.0030 0.0010 0.0092 -0.0069 -0.0208 -0.0072 0.0163 0.0011 ( 50.46%) -0.7104* C 22 s( 35.73%)p 1.80( 64.16%)d 0.00( 0.12%) -0.0001 -0.5976 0.0108 -0.0012 -0.0007 -0.7993 0.0164 -0.0094 -0.0025 -0.0237 -0.0327 -0.0035 -0.0023 -0.0073 0.0240 0.0025 0.0014 -0.0076 0.0014 0.0037 -0.0010 0.0113 -0.0083 -0.0225 -0.0065 0.0183 0.0001 594. (0.25765) BD*( 2) C 21 - C 22 ( 51.53%) 0.7178* C 21 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0025 0.0024 0.0008 0.0005 -0.0253 -0.0033 -0.0000 -0.0006 0.5943 0.0074 0.0066 0.0020 0.8034 0.0067 0.0099 0.0016 -0.0081 -0.0039 -0.0114 -0.0051 0.0029 -0.0002 -0.0063 0.0019 -0.0094 0.0015 ( 48.47%) -0.6962* C 22 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0010 -0.0012 0.0018 -0.0001 -0.0241 -0.0010 0.0015 0.0004 0.5850 0.0070 -0.0061 0.0010 0.8102 0.0075 -0.0080 0.0016 0.0083 0.0014 0.0120 0.0026 0.0040 0.0006 -0.0076 0.0007 -0.0114 0.0006 595. (0.01331) BD*( 1) C 21 - H 30 ( 38.62%) 0.6214* C 21 s( 28.91%)p 2.46( 71.03%)d 0.00( 0.06%) 0.0004 -0.5373 0.0194 -0.0002 0.0005 -0.4562 -0.0166 0.0017 0.0019 0.5617 0.0021 -0.0017 -0.0030 -0.4317 0.0004 0.0005 0.0023 0.0134 0.0057 -0.0114 -0.0039 0.0160 0.0004 -0.0005 0.0035 0.0043 -0.0023 ( 61.38%) -0.7835* H 30 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0009 -0.0011 0.0086 -0.0112 0.0090 596. (0.01562) BD*( 1) C 22 - C 23 ( 49.78%) 0.7055* C 22 s( 35.19%)p 1.84( 64.71%)d 0.00( 0.11%) -0.0001 -0.5931 0.0119 0.0026 0.0005 0.4556 -0.0442 0.0018 -0.0013 -0.5300 -0.0076 -0.0082 -0.0014 0.3955 0.0043 0.0056 0.0012 0.0116 0.0071 -0.0089 -0.0051 0.0264 -0.0033 0.0037 0.0031 0.0078 -0.0033 ( 50.22%) -0.7087* C 23 s( 35.52%)p 1.81( 64.37%)d 0.00( 0.11%) -0.0000 -0.5959 0.0102 0.0010 -0.0001 -0.4135 -0.0259 -0.0092 -0.0012 0.5534 -0.0296 0.0052 -0.0008 -0.4055 0.0198 -0.0045 0.0007 0.0152 0.0067 -0.0125 -0.0040 0.0212 -0.0009 -0.0050 0.0058 0.0110 -0.0040 597. (0.01359) BD*( 1) C 22 - H 29 ( 38.47%) 0.6202* C 22 s( 28.95%)p 2.45( 71.01%)d 0.00( 0.04%) -0.0004 0.5377 0.0185 0.0014 -0.0002 -0.3871 -0.0077 0.0022 0.0008 -0.6117 -0.0132 0.0023 0.0019 0.4309 0.0090 -0.0022 -0.0013 0.0098 0.0065 -0.0070 -0.0048 -0.0123 -0.0036 -0.0065 -0.0032 -0.0014 0.0004 ( 61.53%) -0.7844* H 29 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0011 0.0008 0.0091 0.0148 -0.0105 598. (0.01563) BD*( 1) C 23 - C 24 ( 50.22%) 0.7087* C 23 s( 35.52%)p 1.81( 64.37%)d 0.00( 0.11%) 0.0000 0.5959 -0.0102 -0.0010 0.0001 0.3419 0.0293 0.0085 0.0012 0.6028 -0.0261 0.0062 -0.0006 -0.4017 0.0198 -0.0046 0.0007 0.0160 0.0050 -0.0097 -0.0041 -0.0226 0.0004 0.0012 -0.0073 -0.0109 0.0040 ( 49.78%) -0.7055* C 24 s( 35.19%)p 1.84( 64.70%)d 0.00( 0.11%) 0.0001 0.5931 -0.0119 -0.0026 -0.0005 -0.3868 0.0447 -0.0008 0.0015 -0.5808 -0.0020 -0.0084 -0.0012 0.3974 0.0044 0.0056 0.0012 0.0104 0.0061 -0.0056 -0.0054 -0.0273 0.0027 -0.0064 -0.0048 -0.0078 0.0033 599. (0.29224) BD*( 2) C 23 - C 24 ( 53.15%) 0.7291* C 23 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0018 -0.0001 -0.0010 -0.0003 -0.0385 -0.0006 -0.0000 -0.0001 0.5702 0.0067 -0.0060 0.0014 0.8201 0.0087 -0.0091 0.0021 0.0114 -0.0001 0.0179 -0.0003 0.0037 0.0015 -0.0049 -0.0020 -0.0055 -0.0038 ( 46.85%) -0.6844* C 24 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0035 0.0006 -0.0010 0.0001 -0.0402 -0.0001 -0.0005 -0.0002 0.5798 0.0061 -0.0063 0.0004 0.8133 0.0101 -0.0091 0.0006 0.0057 -0.0015 0.0064 -0.0027 -0.0054 -0.0010 0.0089 0.0009 0.0164 0.0015 600. (0.01261) BD*( 1) C 23 - H 28 ( 38.64%) 0.6216* C 23 s( 28.82%)p 2.47( 71.13%)d 0.00( 0.05%) -0.0004 0.5366 0.0166 0.0017 -0.0002 -0.8415 -0.0183 0.0055 0.0005 -0.0531 -0.0011 0.0004 0.0000 -0.0014 -0.0000 0.0000 -0.0000 0.0022 0.0010 -0.0002 -0.0001 0.0020 0.0019 0.0175 0.0081 -0.0092 -0.0040 ( 61.36%) -0.7834* H 28 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0006 0.0008 0.0200 0.0012 0.0000 601. (0.01446) BD*( 1) C 24 - C 25 ( 50.46%) 0.7104* C 24 s( 35.73%)p 1.80( 64.15%)d 0.00( 0.12%) 0.0001 0.5976 -0.0108 0.0012 0.0007 0.7963 -0.0123 0.0097 0.0027 0.0731 -0.0345 -0.0023 -0.0019 -0.0102 0.0239 0.0026 0.0014 -0.0019 0.0030 0.0050 -0.0020 -0.0107 0.0081 0.0236 0.0059 -0.0183 -0.0001 ( 49.54%) -0.7038* C 25 s( 36.27%)p 1.75( 63.64%)d 0.00( 0.09%) 0.0000 0.6019 0.0204 0.0001 -0.0001 -0.7954 0.0155 0.0037 -0.0025 -0.0404 -0.0330 0.0030 -0.0012 -0.0147 0.0225 -0.0034 0.0009 0.0086 -0.0005 -0.0019 0.0001 -0.0096 0.0069 0.0194 0.0075 -0.0163 -0.0011 602. (0.01362) BD*( 1) C 24 - H 27 ( 38.47%) 0.6202* C 24 s( 28.95%)p 2.45( 71.01%)d 0.00( 0.04%) -0.0004 0.5377 0.0185 0.0014 -0.0002 -0.4600 -0.0093 0.0025 0.0011 0.5649 0.0123 -0.0021 -0.0018 -0.4231 -0.0089 0.0021 0.0013 -0.0110 -0.0071 0.0086 0.0051 -0.0114 -0.0029 -0.0038 -0.0015 -0.0012 0.0004 ( 61.53%) -0.7844* H 27 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0011 0.0008 0.0108 -0.0135 0.0105 603. (0.01334) BD*( 1) C 25 - H 26 ( 38.62%) 0.6214* C 25 s( 28.89%)p 2.46( 71.04%)d 0.00( 0.06%) 0.0004 -0.5372 0.0195 -0.0002 0.0005 -0.3830 -0.0162 0.0015 0.0015 -0.6174 -0.0042 0.0019 0.0032 0.4269 -0.0004 -0.0005 -0.0023 -0.0132 -0.0047 0.0093 0.0038 0.0173 0.0009 0.0027 0.0048 0.0042 -0.0023 ( 61.38%) -0.7835* H 26 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0009 -0.0011 0.0072 0.0122 -0.0090 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 2 119.9 248.5 120.8 247.0 1.6 60.7 70.4 1.7 2. BD ( 1) C 1 - C 6 90.5 122.9 91.6 124.4 1.8 90.4 301.8 1.4 4. BD ( 1) C 2 - C 3 119.9 178.6 119.0 176.8 1.8 59.1 0.0 1.6 5. BD ( 2) C 2 - C 3 119.9 178.6 145.1 33.9 89.7 144.5 34.0 89.8 7. BD ( 1) C 3 - C 4 89.5 124.2 88.7 122.5 1.9 89.7 305.4 1.4 9. BD ( 1) C 4 - C 5 61.1 69.3 56.6 71.8 4.9 116.7 248.1 2.4 10. BD ( 1) C 4 - H 31 121.4 178.1 120.4 177.1 1.3 -- -- -- 11. BD ( 1) C 5 - C 6 61.1 357.8 65.9 359.9 5.1 123.0 175.4 4.6 12. BD ( 2) C 5 - C 6 61.1 357.8 30.9 215.1 86.8 37.6 211.5 86.5 14. BD ( 1) C 6 - H 7 58.6 69.0 59.9 69.8 1.5 -- -- -- 17. BD ( 1) C 9 - C 10 61.1 117.8 65.9 119.9 5.1 123.0 295.4 4.6 18. BD ( 2) C 9 - C 10 61.1 117.8 30.9 335.1 86.8 37.6 331.5 86.5 19. BD ( 1) C 9 - C 14 118.9 9.3 116.7 8.1 2.4 59.1 190.7 2.3 20. BD ( 1) C 10 - C 11 89.5 62.9 90.4 61.8 1.4 91.3 244.6 1.9 21. BD ( 1) C 10 - H 19 58.6 188.9 60.0 189.8 1.5 -- -- -- 22. BD ( 1) C 11 - C 12 119.9 8.5 120.9 7.0 1.6 61.0 190.3 1.8 23. BD ( 2) C 11 - C 12 119.9 8.5 35.5 333.1 89.8 34.9 333.2 89.7 25. BD ( 1) C 12 - C 13 119.9 298.6 119.3 296.7 1.7 59.3 120.1 1.6 27. BD ( 1) C 13 - C 14 89.5 244.2 88.5 242.6 1.8 89.8 65.4 1.4 28. BD ( 2) C 13 - C 14 89.5 244.2 144.1 154.8 90.0 36.6 334.3 90.3 30. BD ( 1) C 14 - H 15 121.4 298.1 120.4 297.1 1.3 -- -- -- 31. BD ( 1) C 20 - C 21 61.1 237.8 63.3 239.0 2.4 120.9 56.4 2.3 32. BD ( 1) C 20 - C 25 118.9 129.3 114.1 127.2 5.1 57.0 311.6 4.6 33. BD ( 2) C 20 - C 25 118.9 129.3 149.1 272.0 86.8 142.4 275.6 86.5 34. BD ( 1) C 21 - C 22 89.5 182.9 90.2 181.7 1.4 91.5 4.5 1.8 35. BD ( 2) C 21 - C 22 89.5 182.9 143.4 272.7 90.3 35.9 92.3 90.0 36. BD ( 1) C 21 - H 30 58.6 308.9 59.6 310.0 1.3 -- -- -- 37. BD ( 1) C 22 - C 23 119.9 128.5 120.7 127.0 1.6 60.7 310.4 1.7 39. BD ( 1) C 23 - C 24 119.9 58.6 119.0 56.8 1.8 59.1 240.0 1.6 40. BD ( 2) C 23 - C 24 119.9 58.6 145.1 273.9 89.7 144.5 274.0 89.8 42. BD ( 1) C 24 - C 25 89.5 4.2 88.7 2.5 1.9 89.6 185.3 1.4 44. BD ( 1) C 25 - H 26 121.4 58.1 120.0 57.3 1.5 -- -- -- 64. LP ( 1) C 1 -- -- 35.9 212.2 -- -- -- -- 65. LP*( 1) C 4 -- -- 142.0 35.5 -- -- -- -- 66. LP*( 1) C 8 -- -- 0.0 0.0 -- -- -- -- 564. BD*( 2) C 2 - C 3 119.9 178.6 145.1 33.9 89.7 144.5 34.0 89.8 571. BD*( 2) C 5 - C 6 61.1 357.8 30.9 215.1 86.8 37.6 211.5 86.5 577. BD*( 2) C 9 - C 10 61.1 117.8 30.9 335.1 86.8 37.6 331.5 86.5 582. BD*( 2) C 11 - C 12 119.9 8.5 35.5 333.1 89.8 34.9 333.2 89.7 587. BD*( 2) C 13 - C 14 89.5 244.2 144.1 154.8 90.0 36.6 334.3 90.3 592. BD*( 2) C 20 - C 25 118.9 129.3 149.1 272.0 86.8 142.4 275.6 86.5 594. BD*( 2) C 21 - C 22 89.5 182.9 143.4 272.7 90.3 35.9 92.3 90.0 599. BD*( 2) C 23 - C 24 119.9 58.6 145.1 273.9 89.7 144.5 274.0 89.8 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 /111. RY*( 1) C 3 1.13 1.97 0.042 1. BD ( 1) C 1 - C 2 /112. RY*( 2) C 3 1.58 2.00 0.050 1. BD ( 1) C 1 - C 2 /177. RY*( 1) C 6 1.05 2.07 0.042 1. BD ( 1) C 1 - C 2 /178. RY*( 2) C 6 1.66 1.92 0.051 1. BD ( 1) C 1 - C 2 /561. BD*( 1) C 1 - C 6 2.76 1.28 0.053 1. BD ( 1) C 1 - C 2 /562. BD*( 1) C 1 - H 34 0.94 1.14 0.029 1. BD ( 1) C 1 - C 2 /563. BD*( 1) C 2 - C 3 2.18 1.26 0.047 1. BD ( 1) C 1 - C 2 /565. BD*( 1) C 2 - H 33 0.78 1.15 0.027 1. BD ( 1) C 1 - C 2 /567. BD*( 1) C 3 - H 32 2.32 1.14 0.046 1. BD ( 1) C 1 - C 2 /573. BD*( 1) C 6 - H 7 2.68 1.14 0.049 2. BD ( 1) C 1 - C 6 / 89. RY*( 1) C 2 1.27 1.96 0.045 2. BD ( 1) C 1 - C 6 / 90. RY*( 2) C 2 1.24 2.04 0.045 2. BD ( 1) C 1 - C 6 /155. RY*( 1) C 5 1.55 1.90 0.049 2. BD ( 1) C 1 - C 6 /156. RY*( 2) C 5 0.65 1.85 0.031 2. BD ( 1) C 1 - C 6 /157. RY*( 3) C 5 0.54 1.98 0.029 2. BD ( 1) C 1 - C 6 /560. BD*( 1) C 1 - C 2 2.66 1.27 0.052 2. BD ( 1) C 1 - C 6 /562. BD*( 1) C 1 - H 34 1.02 1.15 0.031 2. BD ( 1) C 1 - C 6 /565. BD*( 1) C 2 - H 33 2.13 1.16 0.044 2. BD ( 1) C 1 - C 6 /570. BD*( 1) C 5 - C 6 3.04 1.23 0.055 2. BD ( 1) C 1 - C 6 /572. BD*( 1) C 5 - C 8 3.76 1.19 0.060 2. BD ( 1) C 1 - C 6 /573. BD*( 1) C 6 - H 7 1.02 1.15 0.031 3. BD ( 1) C 1 - H 34 / 89. RY*( 1) C 2 1.27 1.76 0.042 3. BD ( 1) C 1 - H 34 /177. RY*( 1) C 6 1.51 1.88 0.048 3. BD ( 1) C 1 - H 34 /182. RY*( 6) C 6 0.64 2.91 0.039 3. BD ( 1) C 1 - H 34 /560. BD*( 1) C 1 - C 2 0.57 1.07 0.022 3. BD ( 1) C 1 - H 34 /561. BD*( 1) C 1 - C 6 0.74 1.09 0.025 3. BD ( 1) C 1 - H 34 /563. BD*( 1) C 2 - C 3 3.63 1.07 0.056 3. BD ( 1) C 1 - H 34 /565. BD*( 1) C 2 - H 33 0.53 0.96 0.020 3. BD ( 1) C 1 - H 34 /570. BD*( 1) C 5 - C 6 4.43 1.03 0.061 3. BD ( 1) C 1 - H 34 /573. BD*( 1) C 6 - H 7 0.56 0.95 0.021 4. BD ( 1) C 2 - C 3 / 67. RY*( 1) C 1 1.13 1.97 0.042 4. BD ( 1) C 2 - C 3 / 68. RY*( 2) C 1 1.58 2.00 0.050 4. BD ( 1) C 2 - C 3 /133. RY*( 1) C 4 1.05 2.07 0.042 4. BD ( 1) C 2 - C 3 /134. RY*( 2) C 4 1.66 1.92 0.051 4. BD ( 1) C 2 - C 3 /560. BD*( 1) C 1 - C 2 2.18 1.26 0.047 4. BD ( 1) C 2 - C 3 /562. BD*( 1) C 1 - H 34 2.32 1.14 0.046 4. BD ( 1) C 2 - C 3 /565. BD*( 1) C 2 - H 33 0.78 1.15 0.027 4. BD ( 1) C 2 - C 3 /566. BD*( 1) C 3 - C 4 2.76 1.28 0.053 4. BD ( 1) C 2 - C 3 /567. BD*( 1) C 3 - H 32 0.94 1.14 0.029 4. BD ( 1) C 2 - C 3 /569. BD*( 1) C 4 - H 31 2.68 1.14 0.049 5. BD ( 2) C 2 - C 3 / 64. LP ( 1) C 1 50.24 0.14 0.088 5. BD ( 2) C 2 - C 3 / 65. LP*( 1) C 4 68.99 0.13 0.098 5. BD ( 2) C 2 - C 3 / 69. RY*( 3) C 1 1.09 0.72 0.028 5. BD ( 2) C 2 - C 3 /138. RY*( 6) C 4 0.62 2.22 0.037 6. BD ( 1) C 2 - H 33 / 67. RY*( 1) C 1 1.51 1.78 0.046 6. BD ( 1) C 2 - H 33 /111. RY*( 1) C 3 1.51 1.78 0.046 6. BD ( 1) C 2 - H 33 /561. BD*( 1) C 1 - C 6 3.89 1.09 0.058 6. BD ( 1) C 2 - H 33 /562. BD*( 1) C 1 - H 34 0.56 0.96 0.021 6. BD ( 1) C 2 - H 33 /566. BD*( 1) C 3 - C 4 3.89 1.09 0.058 6. BD ( 1) C 2 - H 33 /567. BD*( 1) C 3 - H 32 0.56 0.96 0.021 7. BD ( 1) C 3 - C 4 / 89. RY*( 1) C 2 1.27 1.96 0.045 7. BD ( 1) C 3 - C 4 / 90. RY*( 2) C 2 1.24 2.04 0.045 7. BD ( 1) C 3 - C 4 /155. RY*( 1) C 5 1.56 1.90 0.049 7. BD ( 1) C 3 - C 4 /156. RY*( 2) C 5 0.64 1.85 0.031 7. BD ( 1) C 3 - C 4 /563. BD*( 1) C 2 - C 3 2.66 1.27 0.052 7. BD ( 1) C 3 - C 4 /565. BD*( 1) C 2 - H 33 2.14 1.16 0.044 7. BD ( 1) C 3 - C 4 /567. BD*( 1) C 3 - H 32 1.02 1.15 0.031 7. BD ( 1) C 3 - C 4 /568. BD*( 1) C 4 - C 5 3.06 1.24 0.055 7. BD ( 1) C 3 - C 4 /569. BD*( 1) C 4 - H 31 1.02 1.15 0.031 7. BD ( 1) C 3 - C 4 /572. BD*( 1) C 5 - C 8 3.76 1.19 0.060 8. BD ( 1) C 3 - H 32 / 89. RY*( 1) C 2 1.27 1.76 0.042 8. BD ( 1) C 3 - H 32 /133. RY*( 1) C 4 1.51 1.88 0.048 8. BD ( 1) C 3 - H 32 /137. RY*( 5) C 4 0.62 2.89 0.038 8. BD ( 1) C 3 - H 32 /560. BD*( 1) C 1 - C 2 3.64 1.07 0.056 8. BD ( 1) C 3 - H 32 /563. BD*( 1) C 2 - C 3 0.57 1.07 0.022 8. BD ( 1) C 3 - H 32 /565. BD*( 1) C 2 - H 33 0.53 0.96 0.020 8. BD ( 1) C 3 - H 32 /566. BD*( 1) C 3 - C 4 0.74 1.09 0.025 8. BD ( 1) C 3 - H 32 /568. BD*( 1) C 4 - C 5 4.43 1.04 0.060 8. BD ( 1) C 3 - H 32 /569. BD*( 1) C 4 - H 31 0.56 0.95 0.021 9. BD ( 1) C 4 - C 5 / 66. LP*( 1) C 8 0.85 0.56 0.024 9. BD ( 1) C 4 - C 5 /111. RY*( 1) C 3 1.57 1.96 0.050 9. BD ( 1) C 4 - C 5 /112. RY*( 2) C 3 1.51 2.00 0.049 9. BD ( 1) C 4 - C 5 /177. RY*( 1) C 6 0.83 2.07 0.037 9. BD ( 1) C 4 - C 5 /204. RY*( 1) C 8 0.81 1.27 0.029 9. BD ( 1) C 4 - C 5 /205. RY*( 2) C 8 1.03 1.82 0.039 9. BD ( 1) C 4 - C 5 /566. BD*( 1) C 3 - C 4 2.64 1.27 0.052 9. BD ( 1) C 4 - C 5 /567. BD*( 1) C 3 - H 32 2.16 1.14 0.044 9. BD ( 1) C 4 - C 5 /569. BD*( 1) C 4 - H 31 0.74 1.14 0.026 9. BD ( 1) C 4 - C 5 /570. BD*( 1) C 5 - C 6 3.40 1.22 0.058 9. BD ( 1) C 4 - C 5 /572. BD*( 1) C 5 - C 8 3.19 1.17 0.055 9. BD ( 1) C 4 - C 5 /573. BD*( 1) C 6 - H 7 2.36 1.14 0.046 9. BD ( 1) C 4 - C 5 /574. BD*( 1) C 8 - C 9 2.66 1.17 0.050 10. BD ( 1) C 4 - H 31 /111. RY*( 1) C 3 1.17 1.79 0.041 10. BD ( 1) C 4 - H 31 /155. RY*( 1) C 5 1.46 1.71 0.045 10. BD ( 1) C 4 - H 31 /563. BD*( 1) C 2 - C 3 3.73 1.09 0.057 10. BD ( 1) C 4 - H 31 /566. BD*( 1) C 3 - C 4 0.84 1.10 0.027 10. BD ( 1) C 4 - H 31 /567. BD*( 1) C 3 - H 32 0.58 0.97 0.021 10. BD ( 1) C 4 - H 31 /568. BD*( 1) C 4 - C 5 0.54 1.05 0.021 10. BD ( 1) C 4 - H 31 /570. BD*( 1) C 5 - C 6 4.38 1.05 0.060 11. BD ( 1) C 5 - C 6 / 66. LP*( 1) C 8 0.64 0.56 0.021 11. BD ( 1) C 5 - C 6 / 67. RY*( 1) C 1 1.57 1.96 0.050 11. BD ( 1) C 5 - C 6 / 68. RY*( 2) C 1 1.51 2.00 0.049 11. BD ( 1) C 5 - C 6 /133. RY*( 1) C 4 0.83 2.07 0.037 11. BD ( 1) C 5 - C 6 /204. RY*( 1) C 8 0.77 1.27 0.028 11. BD ( 1) C 5 - C 6 /205. RY*( 2) C 8 0.69 1.82 0.032 11. BD ( 1) C 5 - C 6 /206. RY*( 3) C 8 0.57 1.82 0.029 11. BD ( 1) C 5 - C 6 /561. BD*( 1) C 1 - C 6 2.64 1.27 0.052 11. BD ( 1) C 5 - C 6 /562. BD*( 1) C 1 - H 34 2.16 1.14 0.044 11. BD ( 1) C 5 - C 6 /568. BD*( 1) C 4 - C 5 3.51 1.22 0.058 11. BD ( 1) C 5 - C 6 /569. BD*( 1) C 4 - H 31 2.34 1.14 0.046 11. BD ( 1) C 5 - C 6 /572. BD*( 1) C 5 - C 8 3.19 1.17 0.055 11. BD ( 1) C 5 - C 6 /573. BD*( 1) C 6 - H 7 0.75 1.14 0.026 11. BD ( 1) C 5 - C 6 /575. BD*( 1) C 8 - C 20 2.77 1.17 0.051 12. BD ( 2) C 5 - C 6 / 64. LP ( 1) C 1 48.78 0.15 0.089 12. BD ( 2) C 5 - C 6 / 65. LP*( 1) C 4 53.36 0.14 0.089 12. BD ( 2) C 5 - C 6 / 66. LP*( 1) C 8 53.14 0.13 0.080 12. BD ( 2) C 5 - C 6 / 69. RY*( 3) C 1 1.30 0.73 0.031 12. BD ( 2) C 5 - C 6 /135. RY*( 3) C 4 1.59 1.00 0.040 12. BD ( 2) C 5 - C 6 /204. RY*( 1) C 8 0.52 0.83 0.021 12. BD ( 2) C 5 - C 6 /574. BD*( 1) C 8 - C 9 1.01 0.74 0.027 12. BD ( 2) C 5 - C 6 /575. BD*( 1) C 8 - C 20 1.05 0.74 0.028 13. BD ( 1) C 5 - C 8 /133. RY*( 1) C 4 1.55 2.07 0.051 13. BD ( 1) C 5 - C 8 /177. RY*( 1) C 6 1.55 2.07 0.051 13. BD ( 1) C 5 - C 8 /227. RY*( 2) C 9 1.51 1.84 0.047 13. BD ( 1) C 5 - C 8 /384. RY*( 2) C 20 1.51 1.84 0.047 13. BD ( 1) C 5 - C 8 /561. BD*( 1) C 1 - C 6 1.75 1.28 0.042 13. BD ( 1) C 5 - C 8 /566. BD*( 1) C 3 - C 4 1.75 1.28 0.042 13. BD ( 1) C 5 - C 8 /568. BD*( 1) C 4 - C 5 2.84 1.22 0.053 13. BD ( 1) C 5 - C 8 /570. BD*( 1) C 5 - C 6 2.85 1.22 0.053 13. BD ( 1) C 5 - C 8 /574. BD*( 1) C 8 - C 9 2.11 1.18 0.045 13. BD ( 1) C 5 - C 8 /575. BD*( 1) C 8 - C 20 2.10 1.18 0.044 13. BD ( 1) C 5 - C 8 /576. BD*( 1) C 9 - C 10 2.58 1.22 0.050 13. BD ( 1) C 5 - C 8 /591. BD*( 1) C 20 - C 25 2.58 1.22 0.050 14. BD ( 1) C 6 - H 7 / 67. RY*( 1) C 1 1.17 1.79 0.041 14. BD ( 1) C 6 - H 7 /155. RY*( 1) C 5 1.47 1.71 0.045 14. BD ( 1) C 6 - H 7 /560. BD*( 1) C 1 - C 2 3.74 1.09 0.057 14. BD ( 1) C 6 - H 7 /561. BD*( 1) C 1 - C 6 0.84 1.10 0.027 14. BD ( 1) C 6 - H 7 /562. BD*( 1) C 1 - H 34 0.58 0.97 0.021 14. BD ( 1) C 6 - H 7 /568. BD*( 1) C 4 - C 5 4.41 1.05 0.061 14. BD ( 1) C 6 - H 7 /570. BD*( 1) C 5 - C 6 0.52 1.05 0.021 15. BD ( 1) C 8 - C 9 /156. RY*( 2) C 5 1.51 1.84 0.047 15. BD ( 1) C 8 - C 9 /248. RY*( 1) C 10 1.55 2.07 0.051 15. BD ( 1) C 8 - C 9 /336. RY*( 1) C 14 1.55 2.07 0.051 15. BD ( 1) C 8 - C 9 /384. RY*( 2) C 20 1.51 1.84 0.047 15. BD ( 1) C 8 - C 9 /568. BD*( 1) C 4 - C 5 2.52 1.22 0.050 15. BD ( 1) C 8 - C 9 /572. BD*( 1) C 5 - C 8 2.09 1.18 0.044 15. BD ( 1) C 8 - C 9 /575. BD*( 1) C 8 - C 20 2.11 1.18 0.044 15. BD ( 1) C 8 - C 9 /576. BD*( 1) C 9 - C 10 2.85 1.22 0.053 15. BD ( 1) C 8 - C 9 /578. BD*( 1) C 9 - C 14 2.86 1.22 0.053 15. BD ( 1) C 8 - C 9 /579. BD*( 1) C 10 - C 11 1.75 1.28 0.042 15. BD ( 1) C 8 - C 9 /586. BD*( 1) C 13 - C 14 1.75 1.28 0.042 15. BD ( 1) C 8 - C 9 /590. BD*( 1) C 20 - C 21 2.51 1.22 0.050 16. BD ( 1) C 8 - C 20 /156. RY*( 2) C 5 1.51 1.84 0.047 16. BD ( 1) C 8 - C 20 /227. RY*( 2) C 9 1.51 1.84 0.047 16. BD ( 1) C 8 - C 20 /405. RY*( 1) C 21 1.55 2.07 0.051 16. BD ( 1) C 8 - C 20 /493. RY*( 1) C 25 1.55 2.07 0.051 16. BD ( 1) C 8 - C 20 /570. BD*( 1) C 5 - C 6 2.58 1.22 0.050 16. BD ( 1) C 8 - C 20 /572. BD*( 1) C 5 - C 8 2.10 1.18 0.044 16. BD ( 1) C 8 - C 20 /574. BD*( 1) C 8 - C 9 2.10 1.18 0.044 16. BD ( 1) C 8 - C 20 /578. BD*( 1) C 9 - C 14 2.51 1.22 0.050 16. BD ( 1) C 8 - C 20 /590. BD*( 1) C 20 - C 21 2.86 1.22 0.053 16. BD ( 1) C 8 - C 20 /591. BD*( 1) C 20 - C 25 2.85 1.22 0.053 16. BD ( 1) C 8 - C 20 /593. BD*( 1) C 21 - C 22 1.75 1.28 0.042 16. BD ( 1) C 8 - C 20 /601. BD*( 1) C 24 - C 25 1.75 1.28 0.042 17. BD ( 1) C 9 - C 10 / 66. LP*( 1) C 8 0.64 0.56 0.021 17. BD ( 1) C 9 - C 10 /204. RY*( 1) C 8 0.77 1.27 0.028 17. BD ( 1) C 9 - C 10 /205. RY*( 2) C 8 1.15 1.82 0.041 17. BD ( 1) C 9 - C 10 /270. RY*( 1) C 11 1.57 1.96 0.050 17. BD ( 1) C 9 - C 10 /271. RY*( 2) C 11 1.51 2.00 0.049 17. BD ( 1) C 9 - C 10 /336. RY*( 1) C 14 0.83 2.07 0.037 17. BD ( 1) C 9 - C 10 /572. BD*( 1) C 5 - C 8 2.78 1.17 0.051 17. BD ( 1) C 9 - C 10 /574. BD*( 1) C 8 - C 9 3.19 1.17 0.055 17. BD ( 1) C 9 - C 10 /578. BD*( 1) C 9 - C 14 3.55 1.22 0.059 17. BD ( 1) C 9 - C 10 /579. BD*( 1) C 10 - C 11 2.64 1.27 0.052 17. BD ( 1) C 9 - C 10 /580. BD*( 1) C 10 - H 19 0.75 1.14 0.026 17. BD ( 1) C 9 - C 10 /583. BD*( 1) C 11 - H 18 2.16 1.14 0.044 17. BD ( 1) C 9 - C 10 /589. BD*( 1) C 14 - H 15 2.34 1.14 0.046 18. BD ( 2) C 9 - C 10 / 66. LP*( 1) C 8 53.17 0.13 0.080 18. BD ( 2) C 9 - C 10 /204. RY*( 1) C 8 0.52 0.83 0.021 18. BD ( 2) C 9 - C 10 /272. RY*( 3) C 11 1.20 0.73 0.030 18. BD ( 2) C 9 - C 10 /338. RY*( 3) C 14 1.59 1.04 0.041 18. BD ( 2) C 9 - C 10 /572. BD*( 1) C 5 - C 8 1.05 0.74 0.028 18. BD ( 2) C 9 - C 10 /575. BD*( 1) C 8 - C 20 1.01 0.74 0.027 18. BD ( 2) C 9 - C 10 /582. BD*( 2) C 11 - C 12 15.86 0.29 0.063 18. BD ( 2) C 9 - C 10 /587. BD*( 2) C 13 - C 14 17.65 0.29 0.067 19. BD ( 1) C 9 - C 14 / 66. LP*( 1) C 8 0.84 0.56 0.024 19. BD ( 1) C 9 - C 14 /204. RY*( 1) C 8 0.81 1.27 0.029 19. BD ( 1) C 9 - C 14 /205. RY*( 2) C 8 0.83 1.82 0.035 19. BD ( 1) C 9 - C 14 /248. RY*( 1) C 10 0.83 2.07 0.037 19. BD ( 1) C 9 - C 14 /314. RY*( 1) C 13 1.57 1.96 0.050 19. BD ( 1) C 9 - C 14 /315. RY*( 2) C 13 1.50 2.00 0.049 19. BD ( 1) C 9 - C 14 /574. BD*( 1) C 8 - C 9 3.20 1.18 0.055 19. BD ( 1) C 9 - C 14 /575. BD*( 1) C 8 - C 20 2.66 1.18 0.050 19. BD ( 1) C 9 - C 14 /576. BD*( 1) C 9 - C 10 3.38 1.22 0.057 19. BD ( 1) C 9 - C 14 /580. BD*( 1) C 10 - H 19 2.36 1.14 0.046 19. BD ( 1) C 9 - C 14 /586. BD*( 1) C 13 - C 14 2.64 1.27 0.052 19. BD ( 1) C 9 - C 14 /588. BD*( 1) C 13 - H 16 2.16 1.14 0.044 19. BD ( 1) C 9 - C 14 /589. BD*( 1) C 14 - H 15 0.74 1.14 0.026 20. BD ( 1) C 10 - C 11 /226. RY*( 1) C 9 1.55 1.90 0.049 20. BD ( 1) C 10 - C 11 /227. RY*( 2) C 9 0.65 1.85 0.031 20. BD ( 1) C 10 - C 11 /228. RY*( 3) C 9 0.54 1.98 0.029 20. BD ( 1) C 10 - C 11 /292. RY*( 1) C 12 1.27 1.96 0.045 20. BD ( 1) C 10 - C 11 /293. RY*( 2) C 12 1.24 2.04 0.045 20. BD ( 1) C 10 - C 11 /574. BD*( 1) C 8 - C 9 3.76 1.19 0.060 20. BD ( 1) C 10 - C 11 /576. BD*( 1) C 9 - C 10 3.04 1.23 0.055 20. BD ( 1) C 10 - C 11 /580. BD*( 1) C 10 - H 19 1.02 1.15 0.031 20. BD ( 1) C 10 - C 11 /581. BD*( 1) C 11 - C 12 2.66 1.27 0.052 20. BD ( 1) C 10 - C 11 /583. BD*( 1) C 11 - H 18 1.02 1.15 0.031 20. BD ( 1) C 10 - C 11 /585. BD*( 1) C 12 - H 17 2.13 1.16 0.044 21. BD ( 1) C 10 - H 19 /226. RY*( 1) C 9 1.47 1.71 0.045 21. BD ( 1) C 10 - H 19 /270. RY*( 1) C 11 1.17 1.79 0.041 21. BD ( 1) C 10 - H 19 /576. BD*( 1) C 9 - C 10 0.52 1.05 0.021 21. BD ( 1) C 10 - H 19 /578. BD*( 1) C 9 - C 14 4.42 1.05 0.061 21. BD ( 1) C 10 - H 19 /579. BD*( 1) C 10 - C 11 0.84 1.10 0.027 21. BD ( 1) C 10 - H 19 /581. BD*( 1) C 11 - C 12 3.74 1.09 0.057 21. BD ( 1) C 10 - H 19 /583. BD*( 1) C 11 - H 18 0.59 0.97 0.021 22. BD ( 1) C 11 - C 12 /248. RY*( 1) C 10 1.05 2.07 0.042 22. BD ( 1) C 11 - C 12 /249. RY*( 2) C 10 1.66 1.92 0.051 22. BD ( 1) C 11 - C 12 /314. RY*( 1) C 13 1.13 1.97 0.042 22. BD ( 1) C 11 - C 12 /315. RY*( 2) C 13 1.58 2.00 0.050 22. BD ( 1) C 11 - C 12 /579. BD*( 1) C 10 - C 11 2.76 1.28 0.053 22. BD ( 1) C 11 - C 12 /580. BD*( 1) C 10 - H 19 2.68 1.14 0.049 22. BD ( 1) C 11 - C 12 /583. BD*( 1) C 11 - H 18 0.94 1.14 0.029 22. BD ( 1) C 11 - C 12 /584. BD*( 1) C 12 - C 13 2.18 1.26 0.047 22. BD ( 1) C 11 - C 12 /585. BD*( 1) C 12 - H 17 0.78 1.15 0.027 22. BD ( 1) C 11 - C 12 /588. BD*( 1) C 13 - H 16 2.32 1.14 0.046 23. BD ( 2) C 11 - C 12 /252. RY*( 5) C 10 0.80 2.08 0.041 23. BD ( 2) C 11 - C 12 /316. RY*( 3) C 13 0.96 0.72 0.026 23. BD ( 2) C 11 - C 12 /577. BD*( 2) C 9 - C 10 26.97 0.26 0.076 23. BD ( 2) C 11 - C 12 /587. BD*( 2) C 13 - C 14 16.44 0.28 0.063 24. BD ( 1) C 11 - H 18 /248. RY*( 1) C 10 1.51 1.88 0.048 24. BD ( 1) C 11 - H 18 /253. RY*( 6) C 10 0.64 2.91 0.039 24. BD ( 1) C 11 - H 18 /292. RY*( 1) C 12 1.27 1.76 0.042 24. BD ( 1) C 11 - H 18 /576. BD*( 1) C 9 - C 10 4.43 1.03 0.060 24. BD ( 1) C 11 - H 18 /579. BD*( 1) C 10 - C 11 0.74 1.09 0.025 24. BD ( 1) C 11 - H 18 /580. BD*( 1) C 10 - H 19 0.56 0.95 0.021 24. BD ( 1) C 11 - H 18 /581. BD*( 1) C 11 - C 12 0.57 1.07 0.022 24. BD ( 1) C 11 - H 18 /584. BD*( 1) C 12 - C 13 3.64 1.07 0.056 24. BD ( 1) C 11 - H 18 /585. BD*( 1) C 12 - H 17 0.53 0.96 0.020 25. BD ( 1) C 12 - C 13 /270. RY*( 1) C 11 1.13 1.97 0.042 25. BD ( 1) C 12 - C 13 /271. RY*( 2) C 11 1.58 2.00 0.050 25. BD ( 1) C 12 - C 13 /336. RY*( 1) C 14 1.05 2.07 0.042 25. BD ( 1) C 12 - C 13 /337. RY*( 2) C 14 1.65 1.92 0.051 25. BD ( 1) C 12 - C 13 /581. BD*( 1) C 11 - C 12 2.18 1.26 0.047 25. BD ( 1) C 12 - C 13 /583. BD*( 1) C 11 - H 18 2.32 1.14 0.046 25. BD ( 1) C 12 - C 13 /585. BD*( 1) C 12 - H 17 0.78 1.15 0.027 25. BD ( 1) C 12 - C 13 /586. BD*( 1) C 13 - C 14 2.76 1.28 0.053 25. BD ( 1) C 12 - C 13 /588. BD*( 1) C 13 - H 16 0.94 1.14 0.029 25. BD ( 1) C 12 - C 13 /589. BD*( 1) C 14 - H 15 2.68 1.14 0.049 26. BD ( 1) C 12 - H 17 /270. RY*( 1) C 11 1.51 1.78 0.046 26. BD ( 1) C 12 - H 17 /314. RY*( 1) C 13 1.51 1.78 0.046 26. BD ( 1) C 12 - H 17 /579. BD*( 1) C 10 - C 11 3.89 1.09 0.058 26. BD ( 1) C 12 - H 17 /583. BD*( 1) C 11 - H 18 0.56 0.96 0.021 26. BD ( 1) C 12 - H 17 /586. BD*( 1) C 13 - C 14 3.89 1.09 0.058 26. BD ( 1) C 12 - H 17 /588. BD*( 1) C 13 - H 16 0.56 0.96 0.021 27. BD ( 1) C 13 - C 14 /226. RY*( 1) C 9 1.56 1.90 0.049 27. BD ( 1) C 13 - C 14 /227. RY*( 2) C 9 0.64 1.85 0.031 27. BD ( 1) C 13 - C 14 /292. RY*( 1) C 12 1.27 1.96 0.045 27. BD ( 1) C 13 - C 14 /293. RY*( 2) C 12 1.24 2.04 0.045 27. BD ( 1) C 13 - C 14 /574. BD*( 1) C 8 - C 9 3.76 1.19 0.060 27. BD ( 1) C 13 - C 14 /578. BD*( 1) C 9 - C 14 3.06 1.24 0.055 27. BD ( 1) C 13 - C 14 /584. BD*( 1) C 12 - C 13 2.66 1.27 0.052 27. BD ( 1) C 13 - C 14 /585. BD*( 1) C 12 - H 17 2.13 1.16 0.044 27. BD ( 1) C 13 - C 14 /588. BD*( 1) C 13 - H 16 1.02 1.15 0.031 27. BD ( 1) C 13 - C 14 /589. BD*( 1) C 14 - H 15 1.02 1.15 0.031 28. BD ( 2) C 13 - C 14 /229. RY*( 4) C 9 0.53 1.11 0.024 28. BD ( 2) C 13 - C 14 /294. RY*( 3) C 12 0.88 0.73 0.025 28. BD ( 2) C 13 - C 14 /577. BD*( 2) C 9 - C 10 17.74 0.27 0.063 28. BD ( 2) C 13 - C 14 /582. BD*( 2) C 11 - C 12 21.43 0.29 0.071 29. BD ( 1) C 13 - H 16 /292. RY*( 1) C 12 1.27 1.76 0.042 29. BD ( 1) C 13 - H 16 /336. RY*( 1) C 14 1.51 1.88 0.048 29. BD ( 1) C 13 - H 16 /341. RY*( 6) C 14 0.64 2.92 0.039 29. BD ( 1) C 13 - H 16 /578. BD*( 1) C 9 - C 14 4.44 1.04 0.061 29. BD ( 1) C 13 - H 16 /581. BD*( 1) C 11 - C 12 3.63 1.07 0.056 29. BD ( 1) C 13 - H 16 /584. BD*( 1) C 12 - C 13 0.57 1.07 0.022 29. BD ( 1) C 13 - H 16 /585. BD*( 1) C 12 - H 17 0.53 0.96 0.020 29. BD ( 1) C 13 - H 16 /586. BD*( 1) C 13 - C 14 0.74 1.09 0.025 29. BD ( 1) C 13 - H 16 /589. BD*( 1) C 14 - H 15 0.56 0.95 0.021 30. BD ( 1) C 14 - H 15 /226. RY*( 1) C 9 1.46 1.71 0.045 30. BD ( 1) C 14 - H 15 /314. RY*( 1) C 13 1.17 1.79 0.041 30. BD ( 1) C 14 - H 15 /576. BD*( 1) C 9 - C 10 4.37 1.05 0.060 30. BD ( 1) C 14 - H 15 /578. BD*( 1) C 9 - C 14 0.54 1.05 0.021 30. BD ( 1) C 14 - H 15 /584. BD*( 1) C 12 - C 13 3.74 1.09 0.057 30. BD ( 1) C 14 - H 15 /586. BD*( 1) C 13 - C 14 0.84 1.10 0.027 30. BD ( 1) C 14 - H 15 /588. BD*( 1) C 13 - H 16 0.58 0.97 0.021 31. BD ( 1) C 20 - C 21 / 66. LP*( 1) C 8 0.84 0.56 0.024 31. BD ( 1) C 20 - C 21 /204. RY*( 1) C 8 0.81 1.27 0.029 31. BD ( 1) C 20 - C 21 /206. RY*( 3) C 8 1.19 1.82 0.042 31. BD ( 1) C 20 - C 21 /427. RY*( 1) C 22 1.57 1.96 0.050 31. BD ( 1) C 20 - C 21 /428. RY*( 2) C 22 1.50 2.00 0.049 31. BD ( 1) C 20 - C 21 /493. RY*( 1) C 25 0.83 2.07 0.037 31. BD ( 1) C 20 - C 21 /574. BD*( 1) C 8 - C 9 2.66 1.18 0.050 31. BD ( 1) C 20 - C 21 /575. BD*( 1) C 8 - C 20 3.20 1.18 0.055 31. BD ( 1) C 20 - C 21 /591. BD*( 1) C 20 - C 25 3.38 1.22 0.057 31. BD ( 1) C 20 - C 21 /593. BD*( 1) C 21 - C 22 2.64 1.27 0.052 31. BD ( 1) C 20 - C 21 /595. BD*( 1) C 21 - H 30 0.74 1.14 0.026 31. BD ( 1) C 20 - C 21 /597. BD*( 1) C 22 - H 29 2.16 1.14 0.044 31. BD ( 1) C 20 - C 21 /603. BD*( 1) C 25 - H 26 2.36 1.14 0.046 32. BD ( 1) C 20 - C 25 / 66. LP*( 1) C 8 0.64 0.56 0.021 32. BD ( 1) C 20 - C 25 /204. RY*( 1) C 8 0.77 1.27 0.028 32. BD ( 1) C 20 - C 25 /206. RY*( 3) C 8 1.25 1.82 0.043 32. BD ( 1) C 20 - C 25 /405. RY*( 1) C 21 0.83 2.07 0.037 32. BD ( 1) C 20 - C 25 /471. RY*( 1) C 24 1.57 1.96 0.050 32. BD ( 1) C 20 - C 25 /472. RY*( 2) C 24 1.51 2.00 0.049 32. BD ( 1) C 20 - C 25 /572. BD*( 1) C 5 - C 8 2.78 1.17 0.051 32. BD ( 1) C 20 - C 25 /575. BD*( 1) C 8 - C 20 3.19 1.17 0.055 32. BD ( 1) C 20 - C 25 /590. BD*( 1) C 20 - C 21 3.55 1.22 0.059 32. BD ( 1) C 20 - C 25 /595. BD*( 1) C 21 - H 30 2.34 1.14 0.046 32. BD ( 1) C 20 - C 25 /601. BD*( 1) C 24 - C 25 2.64 1.27 0.052 32. BD ( 1) C 20 - C 25 /602. BD*( 1) C 24 - H 27 2.16 1.14 0.044 32. BD ( 1) C 20 - C 25 /603. BD*( 1) C 25 - H 26 0.75 1.14 0.026 33. BD ( 2) C 20 - C 25 / 66. LP*( 1) C 8 53.16 0.13 0.080 33. BD ( 2) C 20 - C 25 /204. RY*( 1) C 8 0.52 0.83 0.021 33. BD ( 2) C 20 - C 25 /407. RY*( 3) C 21 1.59 1.04 0.041 33. BD ( 2) C 20 - C 25 /473. RY*( 3) C 24 1.20 0.73 0.030 33. BD ( 2) C 20 - C 25 /572. BD*( 1) C 5 - C 8 1.05 0.74 0.028 33. BD ( 2) C 20 - C 25 /574. BD*( 1) C 8 - C 9 1.01 0.74 0.027 33. BD ( 2) C 20 - C 25 /594. BD*( 2) C 21 - C 22 17.65 0.29 0.067 33. BD ( 2) C 20 - C 25 /599. BD*( 2) C 23 - C 24 15.86 0.29 0.063 34. BD ( 1) C 21 - C 22 /383. RY*( 1) C 20 1.56 1.90 0.049 34. BD ( 1) C 21 - C 22 /384. RY*( 2) C 20 0.64 1.85 0.031 34. BD ( 1) C 21 - C 22 /449. RY*( 1) C 23 1.27 1.96 0.045 34. BD ( 1) C 21 - C 22 /450. RY*( 2) C 23 1.24 2.04 0.045 34. BD ( 1) C 21 - C 22 /575. BD*( 1) C 8 - C 20 3.76 1.19 0.060 34. BD ( 1) C 21 - C 22 /590. BD*( 1) C 20 - C 21 3.06 1.24 0.055 34. BD ( 1) C 21 - C 22 /595. BD*( 1) C 21 - H 30 1.02 1.15 0.031 34. BD ( 1) C 21 - C 22 /596. BD*( 1) C 22 - C 23 2.66 1.27 0.052 34. BD ( 1) C 21 - C 22 /597. BD*( 1) C 22 - H 29 1.02 1.15 0.031 34. BD ( 1) C 21 - C 22 /600. BD*( 1) C 23 - H 28 2.13 1.16 0.044 35. BD ( 2) C 21 - C 22 /386. RY*( 4) C 20 0.53 1.11 0.024 35. BD ( 2) C 21 - C 22 /451. RY*( 3) C 23 0.88 0.73 0.025 35. BD ( 2) C 21 - C 22 /592. BD*( 2) C 20 - C 25 17.74 0.27 0.063 35. BD ( 2) C 21 - C 22 /599. BD*( 2) C 23 - C 24 21.43 0.29 0.071 36. BD ( 1) C 21 - H 30 /383. RY*( 1) C 20 1.46 1.71 0.045 36. BD ( 1) C 21 - H 30 /427. RY*( 1) C 22 1.17 1.79 0.041 36. BD ( 1) C 21 - H 30 /590. BD*( 1) C 20 - C 21 0.54 1.05 0.021 36. BD ( 1) C 21 - H 30 /591. BD*( 1) C 20 - C 25 4.37 1.05 0.060 36. BD ( 1) C 21 - H 30 /593. BD*( 1) C 21 - C 22 0.84 1.10 0.027 36. BD ( 1) C 21 - H 30 /596. BD*( 1) C 22 - C 23 3.74 1.09 0.057 36. BD ( 1) C 21 - H 30 /597. BD*( 1) C 22 - H 29 0.58 0.97 0.021 37. BD ( 1) C 22 - C 23 /405. RY*( 1) C 21 1.05 2.07 0.042 37. BD ( 1) C 22 - C 23 /406. RY*( 2) C 21 1.65 1.92 0.051 37. BD ( 1) C 22 - C 23 /471. RY*( 1) C 24 1.13 1.97 0.042 37. BD ( 1) C 22 - C 23 /472. RY*( 2) C 24 1.58 2.00 0.050 37. BD ( 1) C 22 - C 23 /593. BD*( 1) C 21 - C 22 2.76 1.28 0.053 37. BD ( 1) C 22 - C 23 /595. BD*( 1) C 21 - H 30 2.68 1.14 0.049 37. BD ( 1) C 22 - C 23 /597. BD*( 1) C 22 - H 29 0.94 1.14 0.029 37. BD ( 1) C 22 - C 23 /598. BD*( 1) C 23 - C 24 2.18 1.26 0.047 37. BD ( 1) C 22 - C 23 /600. BD*( 1) C 23 - H 28 0.78 1.15 0.027 37. BD ( 1) C 22 - C 23 /602. BD*( 1) C 24 - H 27 2.32 1.14 0.046 38. BD ( 1) C 22 - H 29 /405. RY*( 1) C 21 1.51 1.88 0.048 38. BD ( 1) C 22 - H 29 /410. RY*( 6) C 21 0.64 2.92 0.039 38. BD ( 1) C 22 - H 29 /449. RY*( 1) C 23 1.27 1.76 0.042 38. BD ( 1) C 22 - H 29 /590. BD*( 1) C 20 - C 21 4.44 1.04 0.061 38. BD ( 1) C 22 - H 29 /593. BD*( 1) C 21 - C 22 0.74 1.09 0.025 38. BD ( 1) C 22 - H 29 /595. BD*( 1) C 21 - H 30 0.56 0.95 0.021 38. BD ( 1) C 22 - H 29 /596. BD*( 1) C 22 - C 23 0.57 1.07 0.022 38. BD ( 1) C 22 - H 29 /598. BD*( 1) C 23 - C 24 3.63 1.07 0.056 38. BD ( 1) C 22 - H 29 /600. BD*( 1) C 23 - H 28 0.53 0.96 0.020 39. BD ( 1) C 23 - C 24 /427. RY*( 1) C 22 1.13 1.97 0.042 39. BD ( 1) C 23 - C 24 /428. RY*( 2) C 22 1.58 2.00 0.050 39. BD ( 1) C 23 - C 24 /493. RY*( 1) C 25 1.05 2.07 0.042 39. BD ( 1) C 23 - C 24 /494. RY*( 2) C 25 1.66 1.92 0.051 39. BD ( 1) C 23 - C 24 /596. BD*( 1) C 22 - C 23 2.18 1.26 0.047 39. BD ( 1) C 23 - C 24 /597. BD*( 1) C 22 - H 29 2.32 1.14 0.046 39. BD ( 1) C 23 - C 24 /600. BD*( 1) C 23 - H 28 0.78 1.15 0.027 39. BD ( 1) C 23 - C 24 /601. BD*( 1) C 24 - C 25 2.76 1.28 0.053 39. BD ( 1) C 23 - C 24 /602. BD*( 1) C 24 - H 27 0.94 1.14 0.029 39. BD ( 1) C 23 - C 24 /603. BD*( 1) C 25 - H 26 2.68 1.14 0.049 40. BD ( 2) C 23 - C 24 /429. RY*( 3) C 22 0.96 0.72 0.026 40. BD ( 2) C 23 - C 24 /497. RY*( 5) C 25 0.80 2.08 0.041 40. BD ( 2) C 23 - C 24 /592. BD*( 2) C 20 - C 25 26.97 0.26 0.076 40. BD ( 2) C 23 - C 24 /594. BD*( 2) C 21 - C 22 16.44 0.28 0.063 41. BD ( 1) C 23 - H 28 /427. RY*( 1) C 22 1.51 1.78 0.046 41. BD ( 1) C 23 - H 28 /471. RY*( 1) C 24 1.51 1.78 0.046 41. BD ( 1) C 23 - H 28 /593. BD*( 1) C 21 - C 22 3.89 1.09 0.058 41. BD ( 1) C 23 - H 28 /597. BD*( 1) C 22 - H 29 0.56 0.96 0.021 41. BD ( 1) C 23 - H 28 /601. BD*( 1) C 24 - C 25 3.89 1.09 0.058 41. BD ( 1) C 23 - H 28 /602. BD*( 1) C 24 - H 27 0.56 0.96 0.021 42. BD ( 1) C 24 - C 25 /383. RY*( 1) C 20 1.55 1.90 0.049 42. BD ( 1) C 24 - C 25 /384. RY*( 2) C 20 0.65 1.85 0.031 42. BD ( 1) C 24 - C 25 /385. RY*( 3) C 20 0.54 1.98 0.029 42. BD ( 1) C 24 - C 25 /449. RY*( 1) C 23 1.27 1.96 0.045 42. BD ( 1) C 24 - C 25 /450. RY*( 2) C 23 1.24 2.04 0.045 42. BD ( 1) C 24 - C 25 /575. BD*( 1) C 8 - C 20 3.76 1.19 0.060 42. BD ( 1) C 24 - C 25 /591. BD*( 1) C 20 - C 25 3.04 1.23 0.055 42. BD ( 1) C 24 - C 25 /598. BD*( 1) C 23 - C 24 2.66 1.27 0.052 42. BD ( 1) C 24 - C 25 /600. BD*( 1) C 23 - H 28 2.13 1.16 0.044 42. BD ( 1) C 24 - C 25 /602. BD*( 1) C 24 - H 27 1.02 1.15 0.031 42. BD ( 1) C 24 - C 25 /603. BD*( 1) C 25 - H 26 1.02 1.15 0.031 43. BD ( 1) C 24 - H 27 /449. RY*( 1) C 23 1.27 1.76 0.042 43. BD ( 1) C 24 - H 27 /493. RY*( 1) C 25 1.51 1.88 0.048 43. BD ( 1) C 24 - H 27 /498. RY*( 6) C 25 0.64 2.91 0.039 43. BD ( 1) C 24 - H 27 /591. BD*( 1) C 20 - C 25 4.43 1.03 0.060 43. BD ( 1) C 24 - H 27 /596. BD*( 1) C 22 - C 23 3.64 1.07 0.056 43. BD ( 1) C 24 - H 27 /598. BD*( 1) C 23 - C 24 0.57 1.07 0.022 43. BD ( 1) C 24 - H 27 /600. BD*( 1) C 23 - H 28 0.53 0.96 0.020 43. BD ( 1) C 24 - H 27 /601. BD*( 1) C 24 - C 25 0.74 1.09 0.025 43. BD ( 1) C 24 - H 27 /603. BD*( 1) C 25 - H 26 0.56 0.95 0.021 44. BD ( 1) C 25 - H 26 /383. RY*( 1) C 20 1.47 1.71 0.045 44. BD ( 1) C 25 - H 26 /471. RY*( 1) C 24 1.17 1.79 0.041 44. BD ( 1) C 25 - H 26 /590. BD*( 1) C 20 - C 21 4.42 1.05 0.061 44. BD ( 1) C 25 - H 26 /591. BD*( 1) C 20 - C 25 0.52 1.05 0.021 44. BD ( 1) C 25 - H 26 /598. BD*( 1) C 23 - C 24 3.74 1.09 0.057 44. BD ( 1) C 25 - H 26 /601. BD*( 1) C 24 - C 25 0.84 1.10 0.027 44. BD ( 1) C 25 - H 26 /602. BD*( 1) C 24 - H 27 0.59 0.97 0.021 45. CR ( 1) C 1 / 90. RY*( 2) C 2 1.49 11.36 0.116 45. CR ( 1) C 1 /178. RY*( 2) C 6 1.26 11.26 0.107 45. CR ( 1) C 1 /563. BD*( 1) C 2 - C 3 0.65 10.60 0.074 45. CR ( 1) C 1 /570. BD*( 1) C 5 - C 6 0.82 10.56 0.084 46. CR ( 1) C 2 / 68. RY*( 2) C 1 1.43 11.35 0.114 46. CR ( 1) C 2 /112. RY*( 2) C 3 1.43 11.35 0.114 46. CR ( 1) C 2 /561. BD*( 1) C 1 - C 6 0.71 10.62 0.078 46. CR ( 1) C 2 /566. BD*( 1) C 3 - C 4 0.71 10.62 0.078 47. CR ( 1) C 3 / 90. RY*( 2) C 2 1.49 11.36 0.116 47. CR ( 1) C 3 /134. RY*( 2) C 4 1.27 11.26 0.107 47. CR ( 1) C 3 /560. BD*( 1) C 1 - C 2 0.65 10.60 0.074 47. CR ( 1) C 3 /568. BD*( 1) C 4 - C 5 0.83 10.56 0.084 48. CR ( 1) C 4 /112. RY*( 2) C 3 1.68 11.35 0.123 48. CR ( 1) C 4 /155. RY*( 1) C 5 0.52 11.23 0.068 48. CR ( 1) C 4 /156. RY*( 2) C 5 1.04 11.18 0.097 48. CR ( 1) C 4 /563. BD*( 1) C 2 - C 3 0.72 10.61 0.078 48. CR ( 1) C 4 /570. BD*( 1) C 5 - C 6 0.79 10.57 0.082 48. CR ( 1) C 4 /572. BD*( 1) C 5 - C 8 0.97 10.52 0.091 49. CR ( 1) C 5 /134. RY*( 2) C 4 1.29 11.28 0.108 49. CR ( 1) C 5 /178. RY*( 2) C 6 1.29 11.28 0.108 49. CR ( 1) C 5 /205. RY*( 2) C 8 0.51 11.18 0.067 49. CR ( 1) C 5 /206. RY*( 3) C 8 1.16 11.18 0.102 49. CR ( 1) C 5 /561. BD*( 1) C 1 - C 6 0.58 10.63 0.070 49. CR ( 1) C 5 /566. BD*( 1) C 3 - C 4 0.57 10.63 0.070 49. CR ( 1) C 5 /574. BD*( 1) C 8 - C 9 0.71 10.54 0.078 49. CR ( 1) C 5 /575. BD*( 1) C 8 - C 20 0.71 10.54 0.078 50. CR ( 1) C 6 / 68. RY*( 2) C 1 1.68 11.35 0.123 50. CR ( 1) C 6 /155. RY*( 1) C 5 0.53 11.23 0.069 50. CR ( 1) C 6 /156. RY*( 2) C 5 1.04 11.18 0.096 50. CR ( 1) C 6 /560. BD*( 1) C 1 - C 2 0.72 10.61 0.078 50. CR ( 1) C 6 /568. BD*( 1) C 4 - C 5 0.81 10.57 0.083 50. CR ( 1) C 6 /572. BD*( 1) C 5 - C 8 0.97 10.52 0.091 51. CR ( 1) C 8 /155. RY*( 1) C 5 1.00 11.28 0.095 51. CR ( 1) C 8 /226. RY*( 1) C 9 1.00 11.28 0.095 51. CR ( 1) C 8 /383. RY*( 1) C 20 1.00 11.28 0.095 51. CR ( 1) C 8 /568. BD*( 1) C 4 - C 5 0.71 10.62 0.078 51. CR ( 1) C 8 /570. BD*( 1) C 5 - C 6 0.71 10.62 0.078 51. CR ( 1) C 8 /576. BD*( 1) C 9 - C 10 0.71 10.62 0.078 51. CR ( 1) C 8 /578. BD*( 1) C 9 - C 14 0.71 10.62 0.078 51. CR ( 1) C 8 /590. BD*( 1) C 20 - C 21 0.71 10.62 0.078 51. CR ( 1) C 8 /591. BD*( 1) C 20 - C 25 0.71 10.62 0.078 52. CR ( 1) C 9 /206. RY*( 3) C 8 1.33 11.18 0.109 52. CR ( 1) C 9 /249. RY*( 2) C 10 1.29 11.28 0.108 52. CR ( 1) C 9 /337. RY*( 2) C 14 1.29 11.28 0.108 52. CR ( 1) C 9 /572. BD*( 1) C 5 - C 8 0.71 10.54 0.078 52. CR ( 1) C 9 /575. BD*( 1) C 8 - C 20 0.71 10.54 0.078 52. CR ( 1) C 9 /579. BD*( 1) C 10 - C 11 0.58 10.63 0.070 52. CR ( 1) C 9 /586. BD*( 1) C 13 - C 14 0.57 10.63 0.070 53. CR ( 1) C 10 /226. RY*( 1) C 9 0.53 11.23 0.069 53. CR ( 1) C 10 /227. RY*( 2) C 9 1.04 11.18 0.096 53. CR ( 1) C 10 /271. RY*( 2) C 11 1.68 11.35 0.123 53. CR ( 1) C 10 /574. BD*( 1) C 8 - C 9 0.97 10.52 0.091 53. CR ( 1) C 10 /578. BD*( 1) C 9 - C 14 0.81 10.57 0.083 53. CR ( 1) C 10 /581. BD*( 1) C 11 - C 12 0.72 10.61 0.078 54. CR ( 1) C 11 /249. RY*( 2) C 10 1.27 11.26 0.107 54. CR ( 1) C 11 /293. RY*( 2) C 12 1.49 11.36 0.116 54. CR ( 1) C 11 /576. BD*( 1) C 9 - C 10 0.82 10.56 0.084 54. CR ( 1) C 11 /584. BD*( 1) C 12 - C 13 0.65 10.60 0.074 55. CR ( 1) C 12 /271. RY*( 2) C 11 1.43 11.35 0.114 55. CR ( 1) C 12 /315. RY*( 2) C 13 1.43 11.35 0.114 55. CR ( 1) C 12 /579. BD*( 1) C 10 - C 11 0.71 10.62 0.078 55. CR ( 1) C 12 /586. BD*( 1) C 13 - C 14 0.71 10.62 0.078 56. CR ( 1) C 13 /293. RY*( 2) C 12 1.49 11.36 0.116 56. CR ( 1) C 13 /337. RY*( 2) C 14 1.27 11.26 0.107 56. CR ( 1) C 13 /578. BD*( 1) C 9 - C 14 0.83 10.56 0.084 56. CR ( 1) C 13 /581. BD*( 1) C 11 - C 12 0.65 10.60 0.074 57. CR ( 1) C 14 /226. RY*( 1) C 9 0.52 11.23 0.068 57. CR ( 1) C 14 /227. RY*( 2) C 9 1.05 11.18 0.097 57. CR ( 1) C 14 /315. RY*( 2) C 13 1.68 11.35 0.123 57. CR ( 1) C 14 /574. BD*( 1) C 8 - C 9 0.97 10.52 0.091 57. CR ( 1) C 14 /576. BD*( 1) C 9 - C 10 0.79 10.57 0.082 57. CR ( 1) C 14 /584. BD*( 1) C 12 - C 13 0.72 10.61 0.078 58. CR ( 1) C 20 /205. RY*( 2) C 8 1.66 11.18 0.122 58. CR ( 1) C 20 /406. RY*( 2) C 21 1.29 11.28 0.108 58. CR ( 1) C 20 /494. RY*( 2) C 25 1.29 11.28 0.108 58. CR ( 1) C 20 /572. BD*( 1) C 5 - C 8 0.71 10.54 0.078 58. CR ( 1) C 20 /574. BD*( 1) C 8 - C 9 0.71 10.54 0.078 58. CR ( 1) C 20 /593. BD*( 1) C 21 - C 22 0.57 10.63 0.070 58. CR ( 1) C 20 /601. BD*( 1) C 24 - C 25 0.58 10.63 0.070 59. CR ( 1) C 21 /383. RY*( 1) C 20 0.52 11.23 0.068 59. CR ( 1) C 21 /384. RY*( 2) C 20 1.05 11.18 0.097 59. CR ( 1) C 21 /428. RY*( 2) C 22 1.68 11.35 0.123 59. CR ( 1) C 21 /575. BD*( 1) C 8 - C 20 0.97 10.52 0.091 59. CR ( 1) C 21 /591. BD*( 1) C 20 - C 25 0.79 10.57 0.082 59. CR ( 1) C 21 /596. BD*( 1) C 22 - C 23 0.72 10.61 0.078 60. CR ( 1) C 22 /406. RY*( 2) C 21 1.27 11.26 0.107 60. CR ( 1) C 22 /450. RY*( 2) C 23 1.49 11.36 0.116 60. CR ( 1) C 22 /590. BD*( 1) C 20 - C 21 0.83 10.56 0.084 60. CR ( 1) C 22 /598. BD*( 1) C 23 - C 24 0.65 10.60 0.074 61. CR ( 1) C 23 /428. RY*( 2) C 22 1.43 11.35 0.114 61. CR ( 1) C 23 /472. RY*( 2) C 24 1.43 11.35 0.114 61. CR ( 1) C 23 /593. BD*( 1) C 21 - C 22 0.71 10.62 0.078 61. CR ( 1) C 23 /601. BD*( 1) C 24 - C 25 0.71 10.62 0.078 62. CR ( 1) C 24 /450. RY*( 2) C 23 1.49 11.36 0.116 62. CR ( 1) C 24 /494. RY*( 2) C 25 1.27 11.26 0.107 62. CR ( 1) C 24 /591. BD*( 1) C 20 - C 25 0.82 10.56 0.084 62. CR ( 1) C 24 /596. BD*( 1) C 22 - C 23 0.65 10.60 0.074 63. CR ( 1) C 25 /383. RY*( 1) C 20 0.53 11.23 0.069 63. CR ( 1) C 25 /384. RY*( 2) C 20 1.04 11.18 0.096 63. CR ( 1) C 25 /472. RY*( 2) C 24 1.68 11.35 0.123 63. CR ( 1) C 25 /575. BD*( 1) C 8 - C 20 0.97 10.52 0.091 63. CR ( 1) C 25 /590. BD*( 1) C 20 - C 21 0.81 10.57 0.083 63. CR ( 1) C 25 /598. BD*( 1) C 23 - C 24 0.72 10.61 0.078 64. LP ( 1) C 1 / 69. RY*( 3) C 1 2.89 0.58 0.052 64. LP ( 1) C 1 / 79. RY*( 13) C 1 0.57 1.17 0.033 64. LP ( 1) C 1 / 91. RY*( 3) C 2 1.10 0.59 0.033 64. LP ( 1) C 1 / 94. RY*( 6) C 2 0.61 2.82 0.053 64. LP ( 1) C 1 /181. RY*( 5) C 6 1.29 1.94 0.064 64. LP ( 1) C 1 /564. BD*( 2) C 2 - C 3 66.06 0.14 0.108 64. LP ( 1) C 1 /571. BD*( 2) C 5 - C 6 88.16 0.12 0.112 65. LP*( 1) C 4 /113. RY*( 3) C 3 1.62 0.59 0.040 65. LP*( 1) C 4 /135. RY*( 3) C 4 1.64 0.86 0.049 65. LP*( 1) C 4 /564. BD*( 2) C 2 - C 3 56.11 0.15 0.104 65. LP*( 1) C 4 /568. BD*( 1) C 4 - C 5 0.72 0.64 0.028 65. LP*( 1) C 4 /571. BD*( 2) C 5 - C 6 64.07 0.13 0.100 65. LP*( 1) C 4 /594. BD*( 2) C 21 - C 22 0.91 0.15 0.013 66. LP*( 1) C 8 / 65. LP*( 1) C 4 2.55 0.01 0.006 66. LP*( 1) C 8 /158. RY*( 4) C 5 0.58 0.98 0.035 66. LP*( 1) C 8 /204. RY*( 1) C 8 2.91 0.70 0.066 66. LP*( 1) C 8 /229. RY*( 4) C 9 0.58 0.98 0.035 66. LP*( 1) C 8 /386. RY*( 4) C 20 0.58 0.98 0.035 66. LP*( 1) C 8 /568. BD*( 1) C 4 - C 5 1.41 0.65 0.044 66. LP*( 1) C 8 /570. BD*( 1) C 5 - C 6 1.22 0.65 0.041 66. LP*( 1) C 8 /571. BD*( 2) C 5 - C 6 31.81 0.14 0.080 66. LP*( 1) C 8 /576. BD*( 1) C 9 - C 10 1.22 0.65 0.041 66. LP*( 1) C 8 /577. BD*( 2) C 9 - C 10 31.83 0.14 0.080 66. LP*( 1) C 8 /578. BD*( 1) C 9 - C 14 1.41 0.66 0.044 66. LP*( 1) C 8 /590. BD*( 1) C 20 - C 21 1.42 0.66 0.044 66. LP*( 1) C 8 /591. BD*( 1) C 20 - C 25 1.22 0.65 0.041 66. LP*( 1) C 8 /592. BD*( 2) C 20 - C 25 31.82 0.14 0.080 564. BD*( 2) C 2 - C 3 / 91. RY*( 3) C 2 2.01 0.45 0.070 564. BD*( 2) C 2 - C 3 /113. RY*( 3) C 3 1.83 0.44 0.066 571. BD*( 2) C 5 - C 6 / 69. RY*( 3) C 1 0.51 0.45 0.030 571. BD*( 2) C 5 - C 6 /135. RY*( 3) C 4 0.55 0.73 0.039 571. BD*( 2) C 5 - C 6 /158. RY*( 4) C 5 0.75 0.83 0.049 571. BD*( 2) C 5 - C 6 /179. RY*( 3) C 6 2.21 0.85 0.085 571. BD*( 2) C 5 - C 6 /564. BD*( 2) C 2 - C 3 4.52 0.02 0.013 571. BD*( 2) C 5 - C 6 /570. BD*( 1) C 5 - C 6 0.57 0.51 0.032 571. BD*( 2) C 5 - C 6 /574. BD*( 1) C 8 - C 9 0.52 0.47 0.030 571. BD*( 2) C 5 - C 6 /587. BD*( 2) C 13 - C 14 2.48 0.02 0.010 577. BD*( 2) C 9 - C 10 /229. RY*( 4) C 9 0.75 0.83 0.049 577. BD*( 2) C 9 - C 10 /250. RY*( 3) C 10 2.21 0.85 0.085 577. BD*( 2) C 9 - C 10 /338. RY*( 3) C 14 0.55 0.77 0.040 577. BD*( 2) C 9 - C 10 /575. BD*( 1) C 8 - C 20 0.53 0.47 0.030 577. BD*( 2) C 9 - C 10 /576. BD*( 1) C 9 - C 10 0.57 0.51 0.032 577. BD*( 2) C 9 - C 10 /582. BD*( 2) C 11 - C 12 195.45 0.02 0.083 577. BD*( 2) C 9 - C 10 /587. BD*( 2) C 13 - C 14 162.57 0.02 0.078 582. BD*( 2) C 11 - C 12 /272. RY*( 3) C 11 1.83 0.44 0.066 582. BD*( 2) C 11 - C 12 /294. RY*( 3) C 12 2.01 0.45 0.070 582. BD*( 2) C 11 - C 12 /306. RY*( 15) C 12 0.58 0.49 0.039 587. BD*( 2) C 13 - C 14 /316. RY*( 3) C 13 1.81 0.44 0.070 587. BD*( 2) C 13 - C 14 /340. RY*( 5) C 14 0.54 1.87 0.079 592. BD*( 2) C 20 - C 25 /386. RY*( 4) C 20 0.75 0.83 0.049 592. BD*( 2) C 20 - C 25 /407. RY*( 3) C 21 0.55 0.77 0.040 592. BD*( 2) C 20 - C 25 /495. RY*( 3) C 25 2.21 0.85 0.085 592. BD*( 2) C 20 - C 25 /574. BD*( 1) C 8 - C 9 0.53 0.47 0.030 592. BD*( 2) C 20 - C 25 /591. BD*( 1) C 20 - C 25 0.57 0.51 0.032 592. BD*( 2) C 20 - C 25 /594. BD*( 2) C 21 - C 22 162.55 0.02 0.078 592. BD*( 2) C 20 - C 25 /599. BD*( 2) C 23 - C 24 195.38 0.02 0.083 594. BD*( 2) C 21 - C 22 /409. RY*( 5) C 21 0.54 1.87 0.079 594. BD*( 2) C 21 - C 22 /429. RY*( 3) C 22 1.81 0.44 0.070 599. BD*( 2) C 23 - C 24 /451. RY*( 3) C 23 2.01 0.45 0.070 599. BD*( 2) C 23 - C 24 /473. RY*( 3) C 24 1.83 0.44 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C19H15) 1. BD ( 1) C 1 - C 2 1.97995 -0.83298 561(g),573(v),567(v),563(g) 178(v),112(v),111(v),177(v) 562(g),565(g) 2. BD ( 1) C 1 - C 6 1.97864 -0.84361 572(v),570(g),560(g),565(v) 155(v),89(v),90(v),562(g) 573(g),156(v),157(v) 3. BD ( 1) C 1 - H 34 1.97745 -0.64340 570(v),563(v),177(v),89(v) 561(g),182(v),560(g),573(v) 565(v) 4. BD ( 1) C 2 - C 3 1.97996 -0.83298 566(g),569(v),562(v),560(g) 134(v),68(v),67(v),133(v) 567(g),565(g) 5. BD ( 2) C 2 - C 3 1.57443 -0.38165 65(v),64(v),69(v),138(v) 6. BD ( 1) C 2 - H 33 1.97942 -0.64693 566(v),561(v),67(v),111(v) 567(v),562(v) 7. BD ( 1) C 3 - C 4 1.97861 -0.84361 572(v),568(g),563(g),565(v) 155(v),89(v),90(v),567(g) 569(g),156(v) 8. BD ( 1) C 3 - H 32 1.97741 -0.64338 568(v),560(v),133(v),89(v) 566(g),137(v),563(g),569(v) 565(v) 9. BD ( 1) C 4 - C 5 1.96861 -0.82680 570(g),572(g),566(g),574(v) 573(v),567(v),111(v),112(v) 66(v),205(v),177(v),204(v) 65(g),569(g) 10. BD ( 1) C 4 - H 31 1.97879 -0.65555 570(v),563(v),155(v),111(v) 566(g),567(v),568(g) 11. BD ( 1) C 5 - C 6 1.96904 -0.82640 568(g),572(g),575(v),561(g) 569(v),562(v),67(v),68(v) 66(v),133(v),204(v),573(g) 205(v),206(v),65(v) 12. BD ( 2) C 5 - C 6 1.56215 -0.39171 65(v),64(v),66(v),135(v) 69(v),575(v),574(v),204(v) 13. BD ( 1) C 5 - C 8 1.96855 -0.83070 570(g),568(g),591(v),576(v) 574(g),575(g),561(v),566(v) 177(v),133(v),227(v),384(v) 14. BD ( 1) C 6 - H 7 1.97877 -0.65553 568(v),560(v),155(v),67(v) 561(g),562(v),570(g) 15. BD ( 1) C 8 - C 9 1.96856 -0.83074 578(g),576(g),568(v),590(v) 575(g),572(g),579(v),586(v) 248(v),336(v),384(v),156(v) 16. BD ( 1) C 8 - C 20 1.96856 -0.83073 590(g),591(g),570(v),578(v) 574(g),572(g),601(v),593(v) 493(v),405(v),156(v),227(v) 17. BD ( 1) C 9 - C 10 1.96905 -0.82639 578(g),574(g),572(v),579(g) 589(v),583(v),270(v),271(v) 205(v),66(v),336(v),204(v) 580(g) 18. BD ( 2) C 9 - C 10 1.56208 -0.39171 66(v),587(v),582(v),338(v) 272(v),572(v),575(v),204(v) 19. BD ( 1) C 9 - C 14 1.96872 -0.82737 576(g),574(g),586(g),575(v) 580(v),588(v),314(v),315(v) 66(v),248(v),205(v),204(v) 589(g) 20. BD ( 1) C 10 - C 11 1.97860 -0.84363 574(v),576(g),581(g),585(v) 226(v),292(v),293(v),583(g) 580(g),227(v),228(v) 21. BD ( 1) C 10 - H 19 1.97877 -0.65553 578(v),581(v),226(v),270(v) 579(g),583(v),576(g) 22. BD ( 1) C 11 - C 12 1.97996 -0.83299 579(g),580(v),588(v),584(g) 249(v),315(v),314(v),248(v) 583(g),585(g) 23. BD ( 2) C 11 - C 12 1.57440 -0.38166 577(v),587(v),316(v),252(v) 24. BD ( 1) C 11 - H 18 1.97741 -0.64339 576(v),584(v),248(v),292(v) 579(g),253(v),581(g),580(v) 585(v) 25. BD ( 1) C 12 - C 13 1.97995 -0.83299 586(g),589(v),583(v),581(g) 337(v),271(v),270(v),336(v) 588(g),585(g) 26. BD ( 1) C 12 - H 17 1.97942 -0.64695 579(v),586(v),314(v),270(v) 583(v),588(v) 27. BD ( 1) C 13 - C 14 1.97863 -0.84364 574(v),578(g),584(g),585(v) 226(v),292(v),293(v),588(g) 589(g),227(v) 28. BD ( 2) C 13 - C 14 1.64729 -0.39005 582(v),577(v),294(v),229(v) 29. BD ( 1) C 13 - H 16 1.97745 -0.64341 578(v),581(v),336(v),292(v) 586(g),341(v),584(g),589(v) 585(v) 30. BD ( 1) C 14 - H 15 1.97879 -0.65556 576(v),584(v),226(v),314(v) 586(g),588(v),578(g) 31. BD ( 1) C 20 - C 21 1.96872 -0.82737 591(g),575(g),593(g),574(v) 603(v),597(v),427(v),428(v) 66(v),206(v),493(v),204(v) 595(g) 32. BD ( 1) C 20 - C 25 1.96904 -0.82637 590(g),575(g),572(v),601(g) 595(v),602(v),471(v),472(v) 206(v),66(v),405(v),204(v) 603(g) 33. BD ( 2) C 20 - C 25 1.56210 -0.39170 66(v),594(v),599(v),407(v) 473(v),572(v),574(v),204(v) 34. BD ( 1) C 21 - C 22 1.97863 -0.84364 575(v),590(g),596(g),600(v) 383(v),449(v),450(v),597(g) 595(g),384(v) 35. BD ( 2) C 21 - C 22 1.64729 -0.39004 599(v),592(v),451(v),386(v) 65(r) 36. BD ( 1) C 21 - H 30 1.97879 -0.65555 591(v),596(v),383(v),427(v) 593(g),65(r),597(v),590(g) 37. BD ( 1) C 22 - C 23 1.97996 -0.83298 593(g),595(v),602(v),598(g) 406(v),472(v),471(v),405(v) 597(g),600(g) 38. BD ( 1) C 22 - H 29 1.97745 -0.64341 590(v),598(v),405(v),449(v) 593(g),410(v),596(g),595(v) 600(v) 39. BD ( 1) C 23 - C 24 1.97996 -0.83299 601(g),603(v),597(v),596(g) 494(v),428(v),427(v),493(v) 602(g),600(g) 40. BD ( 2) C 23 - C 24 1.57442 -0.38166 592(v),594(v),429(v),497(v) 41. BD ( 1) C 23 - H 28 1.97942 -0.64694 601(v),593(v),427(v),471(v) 602(v),597(v) 42. BD ( 1) C 24 - C 25 1.97860 -0.84362 575(v),591(g),598(g),600(v) 383(v),449(v),450(v),602(g) 603(g),384(v),385(v) 43. BD ( 1) C 24 - H 27 1.97741 -0.64339 591(v),596(v),493(v),449(v) 601(g),498(v),598(g),603(v) 600(v) 44. BD ( 1) C 25 - H 26 1.97877 -0.65553 590(v),598(v),383(v),471(v) 601(g),602(v),591(g) 45. CR ( 1) C 1 1.99914 -10.16511 90(v),178(v),570(v),563(v) 46. CR ( 1) C 2 1.99917 -10.17534 68(v),112(v),561(v),566(v) 47. CR ( 1) C 3 1.99914 -10.16511 90(v),134(v),568(v),560(v) 48. CR ( 1) C 4 1.99906 -10.17588 112(v),156(v),572(v),570(v) 563(v),155(v) 49. CR ( 1) C 5 1.99893 -10.18807 178(v),134(v),206(v),574(v) 575(v),561(v),566(v),205(v) 50. CR ( 1) C 6 1.99906 -10.17588 68(v),156(v),572(v),568(v) 560(v),155(v) 51. CR ( 1) C 8 1.99892 -10.23207 226(v),383(v),155(v),590(v) 578(v),576(v),570(v),591(v) 568(v) 52. CR ( 1) C 9 1.99893 -10.18809 206(v),249(v),337(v),575(v) 572(v),579(v),586(v) 53. CR ( 1) C 10 1.99906 -10.17589 271(v),227(v),574(v),578(v) 581(v),226(v) 54. CR ( 1) C 11 1.99914 -10.16512 293(v),249(v),576(v),584(v) 55. CR ( 1) C 12 1.99917 -10.17536 271(v),315(v),586(v),579(v) 56. CR ( 1) C 13 1.99914 -10.16512 293(v),337(v),578(v),581(v) 57. CR ( 1) C 14 1.99906 -10.17590 315(v),227(v),574(v),576(v) 584(v),226(v) 58. CR ( 1) C 20 1.99893 -10.18809 205(v),494(v),406(v),574(v) 572(v),601(v),593(v) 59. CR ( 1) C 21 1.99906 -10.17589 428(v),384(v),575(v),591(v) 596(v),383(v) 60. CR ( 1) C 22 1.99914 -10.16511 450(v),406(v),590(v),598(v) 61. CR ( 1) C 23 1.99917 -10.17535 472(v),428(v),593(v),601(v) 62. CR ( 1) C 24 1.99914 -10.16511 450(v),494(v),591(v),596(v) 63. CR ( 1) C 25 1.99906 -10.17589 472(v),384(v),575(v),590(v) 598(v),383(v) 64. LP ( 1) C 1 0.97377 -0.24239 571(v),564(v),69(g),181(v) 65(r),91(v),94(v),79(g) 65. LP*( 1) C 4 0.93019 -0.25041 571(v),564(v),135(g),113(v) 66(r),64(r),594(r),568(g) 66. LP*( 1) C 8 0.73900 -0.26293 577(v),592(v),571(v),204(g) 590(v),578(v),568(v),570(v) 591(v),576(v),65(r),386(v) 229(v),158(v) 67. RY*( 1) C 1 0.00629 1.13239 68. RY*( 2) C 1 0.00219 1.17052 69. RY*( 3) C 1 0.00079 0.33488 70. RY*( 4) C 1 0.00064 2.03496 71. RY*( 5) C 1 0.00040 2.06563 72. RY*( 6) C 1 0.00026 2.64799 73. RY*( 7) C 1 0.00013 1.51791 74. RY*( 8) C 1 0.00009 4.35441 75. RY*( 9) C 1 0.00005 2.37718 76. RY*( 10) C 1 0.00005 1.32158 77. RY*( 11) C 1 0.00001 2.95732 78. RY*( 12) C 1 0.00002 2.38997 79. RY*( 13) C 1 0.00002 0.93152 80. RY*( 14) C 1 0.00001 2.45290 81. RY*( 15) C 1 0.00001 0.59563 82. RY*( 16) C 1 0.00000 17.62246 83. RY*( 17) C 1 0.00001 2.83515 84. RY*( 18) C 1 0.00000 2.10859 85. RY*( 19) C 1 0.00001 1.37730 86. RY*( 20) C 1 0.00000 2.56298 87. RY*( 21) C 1 0.00000 2.30537 88. RY*( 22) C 1 0.00000 2.58003 89. RY*( 1) C 2 0.00613 1.11300 90. RY*( 2) C 2 0.00205 1.19800 91. RY*( 3) C 2 0.00066 0.34457 92. RY*( 4) C 2 0.00062 1.88023 93. RY*( 5) C 2 0.00055 1.61005 94. RY*( 6) C 2 0.00039 2.57534 95. RY*( 7) C 2 0.00013 1.53067 96. RY*( 8) C 2 0.00009 4.08647 97. RY*( 9) C 2 0.00004 3.37306 98. RY*( 10) C 2 0.00002 1.90795 99. RY*( 11) C 2 0.00002 2.60285 100. RY*( 12) C 2 0.00000 2.52166 101. RY*( 13) C 2 0.00001 2.25591 102. RY*( 14) C 2 0.00000 18.41800 103. RY*( 15) C 2 0.00000 0.99155 104. RY*( 16) C 2 0.00000 2.88193 105. RY*( 17) C 2 0.00000 1.18963 106. RY*( 18) C 2 0.00000 2.71443 107. RY*( 19) C 2 0.00000 1.04394 108. RY*( 20) C 2 0.00001 2.87551 109. RY*( 21) C 2 0.00000 0.74720 110. RY*( 22) C 2 0.00000 1.81834 111. RY*( 1) C 3 0.00629 1.13242 112. RY*( 2) C 3 0.00219 1.17064 113. RY*( 3) C 3 0.00080 0.33511 114. RY*( 4) C 3 0.00064 2.03363 115. RY*( 5) C 3 0.00040 2.06212 116. RY*( 6) C 3 0.00030 2.65189 117. RY*( 7) C 3 0.00013 1.51866 118. RY*( 8) C 3 0.00009 4.35330 119. RY*( 9) C 3 0.00005 1.35606 120. RY*( 10) C 3 0.00005 2.34357 121. RY*( 11) C 3 0.00002 1.50419 122. RY*( 12) C 3 0.00001 1.26980 123. RY*( 13) C 3 0.00001 2.19174 124. RY*( 14) C 3 0.00001 1.91115 125. RY*( 15) C 3 0.00001 0.92017 126. RY*( 16) C 3 0.00000 2.28453 127. RY*( 17) C 3 0.00001 2.83658 128. RY*( 18) C 3 0.00000 3.00726 129. RY*( 19) C 3 0.00000 2.65081 130. RY*( 20) C 3 0.00001 0.83074 131. RY*( 21) C 3 0.00000 18.43521 132. RY*( 22) C 3 0.00000 2.87663 133. RY*( 1) C 4 0.00555 1.24039 134. RY*( 2) C 4 0.00202 1.09134 135. RY*( 3) C 4 0.00114 0.60725 136. RY*( 4) C 4 0.00071 1.66642 137. RY*( 5) C 4 0.00043 2.24305 138. RY*( 6) C 4 0.00041 1.83456 139. RY*( 7) C 4 0.00028 1.68595 140. RY*( 8) C 4 0.00022 2.08644 141. RY*( 9) C 4 0.00009 2.05068 142. RY*( 10) C 4 0.00006 1.78713 143. RY*( 11) C 4 0.00003 2.50036 144. RY*( 12) C 4 0.00003 1.14697 145. RY*( 13) C 4 0.00004 2.37060 146. RY*( 14) C 4 0.00001 0.66484 147. RY*( 15) C 4 0.00002 2.89456 148. RY*( 16) C 4 0.00000 3.30749 149. RY*( 17) C 4 0.00001 3.57572 150. RY*( 18) C 4 0.00001 1.42847 151. RY*( 19) C 4 0.00000 2.66181 152. RY*( 20) C 4 0.00001 2.64496 153. RY*( 21) C 4 0.00000 18.51935 154. RY*( 22) C 4 0.00000 3.13547 155. RY*( 1) C 5 0.00733 1.05186 156. RY*( 2) C 5 0.00510 1.00674 157. RY*( 3) C 5 0.00138 1.13248 158. RY*( 4) C 5 0.00123 0.71599 159. RY*( 5) C 5 0.00090 1.30255 160. RY*( 6) C 5 0.00064 1.66827 161. RY*( 7) C 5 0.00057 2.02882 162. RY*( 8) C 5 0.00052 1.91604 163. RY*( 9) C 5 0.00044 1.76962 164. RY*( 10) C 5 0.00028 2.13496 165. RY*( 11) C 5 0.00019 2.99951 166. RY*( 12) C 5 0.00016 2.44470 167. RY*( 13) C 5 0.00010 3.04889 168. RY*( 14) C 5 0.00005 2.29241 169. RY*( 15) C 5 0.00004 3.15900 170. RY*( 16) C 5 0.00001 2.86122 171. RY*( 17) C 5 0.00001 2.71338 172. RY*( 18) C 5 0.00001 3.04278 173. RY*( 19) C 5 0.00001 0.73454 174. RY*( 20) C 5 0.00002 1.63650 175. RY*( 21) C 5 0.00002 2.83065 176. RY*( 22) C 5 0.00000 19.70415 177. RY*( 1) C 6 0.00555 1.24041 178. RY*( 2) C 6 0.00202 1.09175 179. RY*( 3) C 6 0.00135 0.73123 180. RY*( 4) C 6 0.00072 1.66287 181. RY*( 5) C 6 0.00045 1.69416 182. RY*( 6) C 6 0.00042 2.27078 183. RY*( 7) C 6 0.00028 1.68619 184. RY*( 8) C 6 0.00022 2.08723 185. RY*( 9) C 6 0.00009 2.04605 186. RY*( 10) C 6 0.00006 1.79306 187. RY*( 11) C 6 0.00004 2.53291 188. RY*( 12) C 6 0.00003 1.76145 189. RY*( 13) C 6 0.00001 0.88754 190. RY*( 14) C 6 0.00001 2.39815 191. RY*( 15) C 6 0.00001 0.88301 192. RY*( 16) C 6 0.00002 2.63174 193. RY*( 17) C 6 0.00002 2.91592 194. RY*( 18) C 6 0.00001 2.90320 195. RY*( 19) C 6 0.00000 2.65277 196. RY*( 20) C 6 0.00001 2.70711 197. RY*( 21) C 6 0.00000 19.52556 198. RY*( 22) C 6 0.00000 3.03916 199. RY*( 1) H 7 0.00093 0.55768 200. RY*( 2) H 7 0.00027 2.29964 201. RY*( 3) H 7 0.00021 1.90688 202. RY*( 4) H 7 0.00005 2.52700 203. RY*( 5) H 7 0.00005 2.72675 204. RY*( 1) C 8 0.00726 0.44122 205. RY*( 2) C 8 0.00506 0.99444 206. RY*( 3) C 8 0.00506 0.99447 207. RY*( 4) C 8 0.00080 1.79842 208. RY*( 5) C 8 0.00080 1.79841 209. RY*( 6) C 8 0.00061 2.23911 210. RY*( 7) C 8 0.00056 2.31821 211. RY*( 8) C 8 0.00056 2.31914 212. RY*( 9) C 8 0.00048 1.07367 213. RY*( 10) C 8 0.00042 1.15618 214. RY*( 11) C 8 0.00042 1.15721 215. RY*( 12) C 8 0.00033 0.54692 216. RY*( 13) C 8 0.00008 3.18258 217. RY*( 14) C 8 0.00008 3.18276 218. RY*( 15) C 8 0.00005 3.32196 219. RY*( 16) C 8 0.00005 3.32191 220. RY*( 17) C 8 0.00002 21.19808 221. RY*( 18) C 8 0.00002 2.95764 222. RY*( 19) C 8 0.00001 0.64901 223. RY*( 20) C 8 0.00002 3.06379 224. RY*( 21) C 8 0.00002 2.95753 225. RY*( 22) C 8 0.00001 3.22579 226. RY*( 1) C 9 0.00733 1.05200 227. RY*( 2) C 9 0.00510 1.00688 228. RY*( 3) C 9 0.00138 1.13238 229. RY*( 4) C 9 0.00123 0.71633 230. RY*( 5) C 9 0.00090 1.30234 231. RY*( 6) C 9 0.00064 1.67138 232. RY*( 7) C 9 0.00057 2.02478 233. RY*( 8) C 9 0.00052 1.91342 234. RY*( 9) C 9 0.00044 1.77321 235. RY*( 10) C 9 0.00028 2.13385 236. RY*( 11) C 9 0.00019 3.00021 237. RY*( 12) C 9 0.00016 2.44467 238. RY*( 13) C 9 0.00010 3.04860 239. RY*( 14) C 9 0.00005 2.35001 240. RY*( 15) C 9 0.00004 3.10276 241. RY*( 16) C 9 0.00002 1.69368 242. RY*( 17) C 9 0.00002 2.11739 243. RY*( 18) C 9 0.00001 0.73984 244. RY*( 19) C 9 0.00001 3.20234 245. RY*( 20) C 9 0.00000 19.80370 246. RY*( 21) C 9 0.00001 3.35989 247. RY*( 22) C 9 0.00001 2.60478 248. RY*( 1) C 10 0.00555 1.24037 249. RY*( 2) C 10 0.00202 1.09184 250. RY*( 3) C 10 0.00135 0.73132 251. RY*( 4) C 10 0.00072 1.66252 252. RY*( 5) C 10 0.00045 1.69423 253. RY*( 6) C 10 0.00042 2.27064 254. RY*( 7) C 10 0.00028 1.68625 255. RY*( 8) C 10 0.00022 2.08721 256. RY*( 9) C 10 0.00009 2.04581 257. RY*( 10) C 10 0.00006 1.79157 258. RY*( 11) C 10 0.00004 1.97480 259. RY*( 12) C 10 0.00002 1.89851 260. RY*( 13) C 10 0.00003 1.61261 261. RY*( 14) C 10 0.00002 2.76367 262. RY*( 15) C 10 0.00001 1.41968 263. RY*( 16) C 10 0.00001 4.99999 264. RY*( 17) C 10 0.00002 2.31320 265. RY*( 18) C 10 0.00000 16.23475 266. RY*( 19) C 10 0.00001 2.46718 267. RY*( 20) C 10 0.00000 3.35783 268. RY*( 21) C 10 0.00000 2.56611 269. RY*( 22) C 10 0.00000 3.23183 270. RY*( 1) C 11 0.00629 1.13237 271. RY*( 2) C 11 0.00219 1.17063 272. RY*( 3) C 11 0.00080 0.33508 273. RY*( 4) C 11 0.00064 2.03352 274. RY*( 5) C 11 0.00040 2.06232 275. RY*( 6) C 11 0.00030 2.65162 276. RY*( 7) C 11 0.00013 1.51847 277. RY*( 8) C 11 0.00009 4.35405 278. RY*( 9) C 11 0.00005 1.52055 279. RY*( 10) C 11 0.00004 2.17736 280. RY*( 11) C 11 0.00001 0.83157 281. RY*( 12) C 11 0.00002 2.25355 282. RY*( 13) C 11 0.00002 1.38462 283. RY*( 14) C 11 0.00000 2.64160 284. RY*( 15) C 11 0.00001 0.74000 285. RY*( 16) C 11 0.00000 2.73020 286. RY*( 17) C 11 0.00000 17.91143 287. RY*( 18) C 11 0.00001 2.63225 288. RY*( 19) C 11 0.00001 2.22142 289. RY*( 20) C 11 0.00001 3.14305 290. RY*( 21) C 11 0.00001 1.55863 291. RY*( 22) C 11 0.00000 2.67159 292. RY*( 1) C 12 0.00613 1.11298 293. RY*( 2) C 12 0.00205 1.19795 294. RY*( 3) C 12 0.00066 0.34461 295. RY*( 4) C 12 0.00062 1.88023 296. RY*( 5) C 12 0.00055 1.60989 297. RY*( 6) C 12 0.00039 2.57549 298. RY*( 7) C 12 0.00013 1.53035 299. RY*( 8) C 12 0.00009 4.08616 300. RY*( 9) C 12 0.00004 3.37317 301. RY*( 10) C 12 0.00001 2.38052 302. RY*( 11) C 12 0.00002 3.03763 303. RY*( 12) C 12 0.00000 2.64007 304. RY*( 13) C 12 0.00000 18.01313 305. RY*( 14) C 12 0.00001 0.79874 306. RY*( 15) C 12 0.00000 0.38428 307. RY*( 16) C 12 0.00001 2.49838 308. RY*( 17) C 12 0.00001 1.37760 309. RY*( 18) C 12 0.00000 2.70700 310. RY*( 19) C 12 0.00001 1.71152 311. RY*( 20) C 12 0.00000 2.30434 312. RY*( 21) C 12 0.00001 2.18463 313. RY*( 22) C 12 0.00000 1.93133 314. RY*( 1) C 13 0.00629 1.13237 315. RY*( 2) C 13 0.00219 1.17051 316. RY*( 3) C 13 0.00081 0.34137 317. RY*( 4) C 13 0.00064 2.03660 318. RY*( 5) C 13 0.00040 2.06290 319. RY*( 6) C 13 0.00029 2.64300 320. RY*( 7) C 13 0.00013 1.51792 321. RY*( 8) C 13 0.00009 4.35441 322. RY*( 9) C 13 0.00005 2.48610 323. RY*( 10) C 13 0.00005 1.21306 324. RY*( 11) C 13 0.00003 1.30405 325. RY*( 12) C 13 0.00000 2.74804 326. RY*( 13) C 13 0.00001 1.88420 327. RY*( 14) C 13 0.00000 18.90310 328. RY*( 15) C 13 0.00001 2.17175 329. RY*( 16) C 13 0.00000 3.06385 330. RY*( 17) C 13 0.00001 0.65421 331. RY*( 18) C 13 0.00000 1.97894 332. RY*( 19) C 13 0.00001 2.96214 333. RY*( 20) C 13 0.00001 1.10439 334. RY*( 21) C 13 0.00001 1.24807 335. RY*( 22) C 13 0.00000 2.69474 336. RY*( 1) C 14 0.00555 1.24034 337. RY*( 2) C 14 0.00202 1.09165 338. RY*( 3) C 14 0.00115 0.64805 339. RY*( 4) C 14 0.00072 1.66193 340. RY*( 5) C 14 0.00047 1.76990 341. RY*( 6) C 14 0.00042 2.27781 342. RY*( 7) C 14 0.00028 1.68274 343. RY*( 8) C 14 0.00022 2.08570 344. RY*( 9) C 14 0.00009 2.05023 345. RY*( 10) C 14 0.00006 1.78824 346. RY*( 11) C 14 0.00004 2.59522 347. RY*( 12) C 14 0.00004 1.70883 348. RY*( 13) C 14 0.00001 1.04302 349. RY*( 14) C 14 0.00002 2.35013 350. RY*( 15) C 14 0.00002 2.08988 351. RY*( 16) C 14 0.00001 2.93764 352. RY*( 17) C 14 0.00001 2.98256 353. RY*( 18) C 14 0.00001 1.19763 354. RY*( 19) C 14 0.00000 2.65373 355. RY*( 20) C 14 0.00000 19.06255 356. RY*( 21) C 14 0.00001 3.11251 357. RY*( 22) C 14 0.00000 3.11331 358. RY*( 1) H 15 0.00093 0.55767 359. RY*( 2) H 15 0.00027 2.29954 360. RY*( 3) H 15 0.00021 1.90696 361. RY*( 4) H 15 0.00005 2.52680 362. RY*( 5) H 15 0.00005 2.72692 363. RY*( 1) H 16 0.00042 1.26194 364. RY*( 2) H 16 0.00021 1.80588 365. RY*( 3) H 16 0.00017 1.83812 366. RY*( 4) H 16 0.00004 2.46482 367. RY*( 5) H 16 0.00004 2.51338 368. RY*( 1) H 17 0.00032 1.09212 369. RY*( 2) H 17 0.00019 1.79370 370. RY*( 3) H 17 0.00017 2.01999 371. RY*( 4) H 17 0.00004 2.47313 372. RY*( 5) H 17 0.00004 2.44052 373. RY*( 1) H 18 0.00042 1.26190 374. RY*( 2) H 18 0.00021 1.80591 375. RY*( 3) H 18 0.00017 1.83805 376. RY*( 4) H 18 0.00005 2.49965 377. RY*( 5) H 18 0.00003 2.47860 378. RY*( 1) H 19 0.00093 0.55765 379. RY*( 2) H 19 0.00027 2.29940 380. RY*( 3) H 19 0.00021 1.90709 381. RY*( 4) H 19 0.00005 2.49067 382. RY*( 5) H 19 0.00005 2.76301 383. RY*( 1) C 20 0.00733 1.05193 384. RY*( 2) C 20 0.00510 1.00674 385. RY*( 3) C 20 0.00138 1.13245 386. RY*( 4) C 20 0.00123 0.71685 387. RY*( 5) C 20 0.00090 1.30156 388. RY*( 6) C 20 0.00064 1.67142 389. RY*( 7) C 20 0.00057 2.02550 390. RY*( 8) C 20 0.00052 1.91449 391. RY*( 9) C 20 0.00044 1.77226 392. RY*( 10) C 20 0.00028 2.13433 393. RY*( 11) C 20 0.00019 2.99992 394. RY*( 12) C 20 0.00016 2.44450 395. RY*( 13) C 20 0.00010 3.04867 396. RY*( 14) C 20 0.00004 3.19857 397. RY*( 15) C 20 0.00005 2.25269 398. RY*( 16) C 20 0.00001 3.06153 399. RY*( 17) C 20 0.00001 2.71014 400. RY*( 18) C 20 0.00002 1.69185 401. RY*( 19) C 20 0.00002 2.53541 402. RY*( 20) C 20 0.00001 0.73713 403. RY*( 21) C 20 0.00001 3.01368 404. RY*( 22) C 20 0.00000 19.77296 405. RY*( 1) C 21 0.00555 1.24034 406. RY*( 2) C 21 0.00202 1.09166 407. RY*( 3) C 21 0.00115 0.64797 408. RY*( 4) C 21 0.00072 1.66218 409. RY*( 5) C 21 0.00047 1.76987 410. RY*( 6) C 21 0.00042 2.27790 411. RY*( 7) C 21 0.00028 1.68263 412. RY*( 8) C 21 0.00022 2.08570 413. RY*( 9) C 21 0.00009 2.05073 414. RY*( 10) C 21 0.00005 1.70944 415. RY*( 11) C 21 0.00005 2.06185 416. RY*( 12) C 21 0.00002 2.85395 417. RY*( 13) C 21 0.00003 2.04126 418. RY*( 14) C 21 0.00003 1.92093 419. RY*( 15) C 21 0.00000 18.68141 420. RY*( 16) C 21 0.00001 2.37354 421. RY*( 17) C 21 0.00001 2.30362 422. RY*( 18) C 21 0.00001 1.25397 423. RY*( 19) C 21 0.00000 2.65099 424. RY*( 20) C 21 0.00000 3.44482 425. RY*( 21) C 21 0.00001 2.32426 426. RY*( 22) C 21 0.00000 3.01431 427. RY*( 1) C 22 0.00629 1.13237 428. RY*( 2) C 22 0.00219 1.17053 429. RY*( 3) C 22 0.00081 0.34140 430. RY*( 4) C 22 0.00064 2.03657 431. RY*( 5) C 22 0.00040 2.06292 432. RY*( 6) C 22 0.00029 2.64313 433. RY*( 7) C 22 0.00013 1.51817 434. RY*( 8) C 22 0.00009 4.35387 435. RY*( 9) C 22 0.00004 1.93776 436. RY*( 10) C 22 0.00005 1.76146 437. RY*( 11) C 22 0.00001 0.99550 438. RY*( 12) C 22 0.00001 2.67089 439. RY*( 13) C 22 0.00000 17.50299 440. RY*( 14) C 22 0.00001 2.59745 441. RY*( 15) C 22 0.00001 0.65988 442. RY*( 16) C 22 0.00001 2.75349 443. RY*( 17) C 22 0.00001 1.57074 444. RY*( 18) C 22 0.00001 2.80280 445. RY*( 19) C 22 0.00001 1.78581 446. RY*( 20) C 22 0.00001 2.66675 447. RY*( 21) C 22 0.00000 1.93895 448. RY*( 22) C 22 0.00000 2.77243 449. RY*( 1) C 23 0.00613 1.11298 450. RY*( 2) C 23 0.00205 1.19799 451. RY*( 3) C 23 0.00066 0.34453 452. RY*( 4) C 23 0.00062 1.88029 453. RY*( 5) C 23 0.00055 1.60977 454. RY*( 6) C 23 0.00039 2.57562 455. RY*( 7) C 23 0.00013 1.53036 456. RY*( 8) C 23 0.00009 4.08641 457. RY*( 9) C 23 0.00004 3.37315 458. RY*( 10) C 23 0.00002 2.56573 459. RY*( 11) C 23 0.00002 1.54889 460. RY*( 12) C 23 0.00001 3.15885 461. RY*( 13) C 23 0.00001 1.74444 462. RY*( 14) C 23 0.00000 2.61281 463. RY*( 15) C 23 0.00001 1.35371 464. RY*( 16) C 23 0.00000 2.58373 465. RY*( 17) C 23 0.00000 2.09963 466. RY*( 18) C 23 0.00000 2.77072 467. RY*( 19) C 23 0.00000 1.57671 468. RY*( 20) C 23 0.00000 0.61496 469. RY*( 21) C 23 0.00000 18.65712 470. RY*( 22) C 23 0.00000 0.68166 471. RY*( 1) C 24 0.00629 1.13236 472. RY*( 2) C 24 0.00219 1.17065 473. RY*( 3) C 24 0.00080 0.33513 474. RY*( 4) C 24 0.00064 2.03356 475. RY*( 5) C 24 0.00040 2.06228 476. RY*( 6) C 24 0.00030 2.65165 477. RY*( 7) C 24 0.00013 1.51830 478. RY*( 8) C 24 0.00009 4.35430 479. RY*( 9) C 24 0.00005 1.23539 480. RY*( 10) C 24 0.00005 2.46304 481. RY*( 11) C 24 0.00002 2.30119 482. RY*( 12) C 24 0.00002 1.35689 483. RY*( 13) C 24 0.00001 2.49803 484. RY*( 14) C 24 0.00000 18.79383 485. RY*( 15) C 24 0.00000 2.36854 486. RY*( 16) C 24 0.00001 1.33905 487. RY*( 17) C 24 0.00000 1.21200 488. RY*( 18) C 24 0.00001 2.86544 489. RY*( 19) C 24 0.00001 1.80397 490. RY*( 20) C 24 0.00001 2.27266 491. RY*( 21) C 24 0.00000 1.34455 492. RY*( 22) C 24 0.00000 2.56324 493. RY*( 1) C 25 0.00555 1.24038 494. RY*( 2) C 25 0.00202 1.09183 495. RY*( 3) C 25 0.00135 0.73128 496. RY*( 4) C 25 0.00072 1.66250 497. RY*( 5) C 25 0.00045 1.69440 498. RY*( 6) C 25 0.00042 2.27035 499. RY*( 7) C 25 0.00028 1.68618 500. RY*( 8) C 25 0.00022 2.08729 501. RY*( 9) C 25 0.00009 2.04631 502. RY*( 10) C 25 0.00006 1.79253 503. RY*( 11) C 25 0.00004 1.43029 504. RY*( 12) C 25 0.00003 2.29793 505. RY*( 13) C 25 0.00002 2.95389 506. RY*( 14) C 25 0.00003 2.56874 507. RY*( 15) C 25 0.00002 1.89518 508. RY*( 16) C 25 0.00001 2.38121 509. RY*( 17) C 25 0.00000 2.59552 510. RY*( 18) C 25 0.00000 3.42935 511. RY*( 19) C 25 0.00000 18.72868 512. RY*( 20) C 25 0.00001 2.14029 513. RY*( 21) C 25 0.00001 1.24905 514. RY*( 22) C 25 0.00000 3.16891 515. RY*( 1) H 26 0.00093 0.55767 516. RY*( 2) H 26 0.00027 2.29946 517. RY*( 3) H 26 0.00021 1.90705 518. RY*( 4) H 26 0.00005 2.70870 519. RY*( 5) H 26 0.00005 2.54500 520. RY*( 1) H 27 0.00042 1.26191 521. RY*( 2) H 27 0.00021 1.80589 522. RY*( 3) H 27 0.00017 1.83811 523. RY*( 4) H 27 0.00005 2.49964 524. RY*( 5) H 27 0.00003 2.47859 525. RY*( 1) H 28 0.00032 1.09215 526. RY*( 2) H 28 0.00019 1.79371 527. RY*( 3) H 28 0.00017 2.01997 528. RY*( 4) H 28 0.00005 2.43488 529. RY*( 5) H 28 0.00004 2.47878 530. RY*( 1) H 29 0.00042 1.26187 531. RY*( 2) H 29 0.00021 1.80591 532. RY*( 3) H 29 0.00017 1.83810 533. RY*( 4) H 29 0.00005 2.49965 534. RY*( 5) H 29 0.00003 2.47860 535. RY*( 1) H 30 0.00093 0.55770 536. RY*( 2) H 30 0.00027 2.29934 537. RY*( 3) H 30 0.00021 1.90721 538. RY*( 4) H 30 0.00005 2.68503 539. RY*( 5) H 30 0.00005 2.56871 540. RY*( 1) H 31 0.00093 0.55765 541. RY*( 2) H 31 0.00027 2.29927 542. RY*( 3) H 31 0.00021 1.90732 543. RY*( 4) H 31 0.00005 2.48276 544. RY*( 5) H 31 0.00005 2.77102 545. RY*( 1) H 32 0.00042 1.26182 546. RY*( 2) H 32 0.00021 1.80591 547. RY*( 3) H 32 0.00017 1.83819 548. RY*( 4) H 32 0.00004 2.51971 549. RY*( 5) H 32 0.00003 2.45849 550. RY*( 1) H 33 0.00032 1.09213 551. RY*( 2) H 33 0.00019 1.79372 552. RY*( 3) H 33 0.00017 2.02001 553. RY*( 4) H 33 0.00004 2.47883 554. RY*( 5) H 33 0.00005 2.43484 555. RY*( 1) H 34 0.00042 1.26189 556. RY*( 2) H 34 0.00021 1.80592 557. RY*( 3) H 34 0.00017 1.83812 558. RY*( 4) H 34 0.00004 2.45971 559. RY*( 5) H 34 0.00004 2.51850 560. BD*( 1) C 1 - C 2 0.01562 0.43056 561. BD*( 1) C 1 - C 6 0.01445 0.44677 562. BD*( 1) C 1 - H 34 0.01359 0.31124 563. BD*( 1) C 2 - C 3 0.01563 0.43056 564. BD*( 2) C 2 - C 3 0.29224 -0.10222 64(v),65(v),594(r),91(g) 571(r),599(r),113(g) 565. BD*( 1) C 2 - H 33 0.01261 0.31438 566. BD*( 1) C 3 - C 4 0.01444 0.44678 567. BD*( 1) C 3 - H 32 0.01362 0.31122 568. BD*( 1) C 4 - C 5 0.02709 0.39167 569. BD*( 1) C 4 - H 31 0.01330 0.30951 570. BD*( 1) C 5 - C 6 0.02624 0.39111 571. BD*( 2) C 5 - C 6 0.41306 -0.11795 592(r),577(r),64(v),65(v) 66(v),564(r),179(g),587(r) 158(g),135(v),570(g),69(v) 572. BD*( 1) C 5 - C 8 0.03129 0.34766 573. BD*( 1) C 6 - H 7 0.01334 0.30946 574. BD*( 1) C 8 - C 9 0.03129 0.34770 575. BD*( 1) C 8 - C 20 0.03129 0.34768 576. BD*( 1) C 9 - C 10 0.02624 0.39106 577. BD*( 2) C 9 - C 10 0.41309 -0.11797 592(r),571(r),582(v),587(v) 66(v),250(g),229(g),338(v) 576(g) 578. BD*( 1) C 9 - C 14 0.02588 0.39259 579. BD*( 1) C 10 - C 11 0.01446 0.44678 580. BD*( 1) C 10 - H 19 0.01334 0.30946 581. BD*( 1) C 11 - C 12 0.01563 0.43054 582. BD*( 2) C 11 - C 12 0.29224 -0.10223 587(v),577(v),599(r),294(g) 272(g),306(g) 583. BD*( 1) C 11 - H 18 0.01362 0.31121 584. BD*( 1) C 12 - C 13 0.01562 0.43055 585. BD*( 1) C 12 - H 17 0.01261 0.31436 586. BD*( 1) C 13 - C 14 0.01443 0.44680 587. BD*( 2) C 13 - C 14 0.25764 -0.10230 582(v),577(v),594(r),316(g) 571(r),340(g) 588. BD*( 1) C 13 - H 16 0.01359 0.31123 589. BD*( 1) C 14 - H 15 0.01331 0.30950 590. BD*( 1) C 20 - C 21 0.02588 0.39261 591. BD*( 1) C 20 - C 25 0.02624 0.39105 592. BD*( 2) C 20 - C 25 0.41308 -0.11797 577(r),571(r),599(v),594(v) 66(v),495(g),386(g),407(v) 591(g) 593. BD*( 1) C 21 - C 22 0.01443 0.44681 594. BD*( 2) C 21 - C 22 0.25765 -0.10229 599(v),592(v),587(r),564(r) 429(g),409(g) 595. BD*( 1) C 21 - H 30 0.01331 0.30950 596. BD*( 1) C 22 - C 23 0.01562 0.43055 597. BD*( 1) C 22 - H 29 0.01359 0.31123 598. BD*( 1) C 23 - C 24 0.01563 0.43055 599. BD*( 2) C 23 - C 24 0.29224 -0.10222 594(v),592(v),582(r),451(g) 564(r),473(g) 600. BD*( 1) C 23 - H 28 0.01261 0.31436 601. BD*( 1) C 24 - C 25 0.01446 0.44677 602. BD*( 1) C 24 - H 27 0.01362 0.31121 603. BD*( 1) C 25 - H 26 0.01334 0.30946 ------------------------------- Total Lewis 122.80617 ( 95.9423%) Valence non-Lewis 4.93169 ( 3.8529%) Rydberg non-Lewis 0.26214 ( 0.2048%) ------------------------------- Total unit 1 128.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C19H15(1+)\KDEGLOPPER\26- Mar-2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C19H 15(+1) trityl cation\\1,1\C\C,1,1.394849619\C,2,1.39484764,1,120.41266 19\C,3,1.382368912,2,120.0161302,1,-0.88395075,0\C,4,1.414856121,3,120 .5008742,2,1.75458711,0\C,1,1.382376159,2,120.0162036,3,-0.87875137,0\ H,6,1.081660669,1,119.845951,2,178.2837211,0\C,5,1.445540179,4,120.738 5889,3,179.1120513,0\C,8,1.445511504,5,119.9979198,4,-145.7663801,0\C, 9,1.414889914,8,120.7452119,5,-145.7974802,0\C,10,1.382349561,9,120.50 33832,8,179.1335916,0\C,11,1.394852719,10,120.0169009,9,1.74305971,0\C ,12,1.394852355,11,120.4116873,10,-0.88431009,0\C,9,1.414903763,10,118 .513727,11,-0.85859947,0\H,14,1.081657505,9,119.5624848,10,-177.429035 9,0\H,13,1.082506302,14,119.9068915,9,-177.9092769,0\H,12,1.083227648, 13,119.7945705,14,179.1203051,0\H,11,1.08250524,10,119.906275,9,-177.9 256369,0\H,10,1.081659435,9,119.5634976,14,-177.4004178,0\C,8,1.445528 457,5,119.9967562,4,34.23059923,0\C,20,1.414895282,8,120.7455552,5,34. 21319354,0\C,21,1.382351925,20,120.5045341,8,179.1103604,0\C,22,1.3948 54561,21,120.0160674,20,1.75777537,0\C,23,1.394845638,22,120.4112257,2 1,-0.87967624,0\C,20,1.414893395,21,118.5129055,22,-0.89032749,0\H,25, 1.081659168,20,119.5605867,21,-177.410972,0\H,24,1.082504975,25,119.90 59727,20,-177.9225782,0\H,23,1.083228829,24,119.7945002,25,179.1250028 ,0\H,22,1.082506574,21,119.9068466,20,-177.9145403,0\H,21,1.081659485, 20,119.5623083,25,-177.4177856,0\H,4,1.081653511,3,119.8443793,2,178.2 727291,0\H,3,1.082505394,2,120.0766742,1,178.7842158,0\H,2,1.0832267,1 ,119.7934592,6,179.1180519,0\H,1,1.082506308,2,120.077126,3,178.792527 4,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-733.0150336\RMSD=4.732e-09 \Dipole=0.0002896,0.0001769,-0.0003275\Quadrupole=7.5265494,-10.048354 6,2.5218052,-6.9878517,-4.2605214,-12.2056172\PG=C01 [X(C19H15)]\\@ The archive entry for this job was punched. READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 0 hours 44 minutes 20.7 seconds. Elapsed time: 0 days 0 hours 2 minutes 47.6 seconds. File lengths (MBytes): RWF= 192 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 26 19:39:55 2026.