Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/410473/Gau-130455.inp" -scrdir="/scratch/webmo-1704971/410473/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 130456. 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 25-Sep-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --------------------------------- C20H19P triethylphosphonium ylide --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 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 5 B5 4 A4 3 D3 0 C 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 1 D9 0 C 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 C 14 B14 13 A13 1 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 13 B17 1 A16 2 D15 0 H 18 B18 13 A17 1 D16 0 H 17 B19 16 A18 15 D17 0 H 16 B20 15 A19 14 D18 0 H 15 B21 14 A20 13 D19 0 H 14 B22 13 A21 1 D20 0 C 1 B23 2 A22 3 D21 0 C 24 B24 1 A23 2 D22 0 C 25 B25 24 A24 1 D23 0 C 26 B26 25 A25 24 D24 0 C 27 B27 26 A26 25 D25 0 C 24 B28 1 A27 2 D26 0 H 29 B29 24 A28 1 D27 0 H 28 B30 27 A29 26 D28 0 H 27 B31 26 A30 25 D29 0 H 26 B32 25 A31 24 D30 0 H 25 B33 24 A32 1 D31 0 C 1 B34 2 A33 3 D32 0 C 35 B35 1 A34 2 D33 0 H 36 B36 35 A35 1 D34 0 H 36 B37 35 A36 1 D35 0 H 36 B38 35 A37 1 D36 0 H 35 B39 1 A38 2 D37 0 Variables: B1 1.83375 B2 1.39915 B3 1.39023 B4 1.39123 B5 1.39065 B6 1.39754 B7 1.08158 B8 1.08362 B9 1.08376 B10 1.08371 B11 1.08246 B12 1.83712 B13 1.3979 B14 1.39152 B15 1.39032 B16 1.39174 B17 1.39688 B18 1.08286 B19 1.08364 B20 1.08362 B21 1.08367 B22 1.08317 B23 1.87335 B24 1.39841 B25 1.39118 B26 1.39233 B27 1.39094 B28 1.39495 B29 1.0853 B30 1.08387 B31 1.08375 B32 1.08405 B33 1.08384 B34 1.67833 B35 1.51028 B36 1.09469 B37 1.09968 B38 1.09416 B39 1.08486 A1 118.58823 A2 120.48401 A3 120.20726 A4 119.69222 A5 122.50907 A6 120.24572 A7 120.13853 A8 120.18034 A9 119.65969 A10 118.88082 A11 109.69118 A12 120.36001 A13 120.52327 A14 120.12646 A15 119.73099 A16 120.54598 A17 119.98989 A18 120.12392 A19 120.1311 A20 119.71187 A21 120.15324 A22 103.64901 A23 124.5304 A24 120.53935 A25 120.10106 A26 119.79678 A27 116.65267 A28 118.87385 A29 120.10566 A30 120.05022 A31 119.85459 A32 120.16015 A33 108.48102 A34 124.70396 A35 110.16017 A36 114.79294 A37 111.78498 A38 114.13434 D1 179.45832 D2 -0.56204 D3 0.37962 D4 179.11055 D5 1.83604 D6 179.59849 D7 -179.76952 D8 179.57788 D9 -0.89722 D10 -89.46522 D11 -159.55079 D12 -174.49021 D13 -0.88255 D14 0.40825 D15 25.53852 D16 -4.7438 D17 -179.69856 D18 -179.48656 D19 179.39394 D20 5.90553 D21 162.49044 D22 81.2759 D23 -179.8248 D24 -0.10264 D25 -0.18124 D26 -99.09424 D27 -0.97197 D28 -179.57397 D29 -179.76105 D30 -179.89756 D31 0.52417 D32 32.10464 D33 -166.74935 D34 153.29575 D35 -86.37142 D36 35.37225 D37 33.87595 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.833750 3 6 0 1.228568 0.000000 2.503260 4 6 0 1.274585 0.011326 3.892681 5 6 0 0.096219 0.034589 4.631894 6 6 0 -1.129299 0.038475 3.974631 7 6 0 -1.178409 0.018295 2.584832 8 1 0 -2.140087 0.003285 2.090088 9 1 0 -2.051641 0.049973 4.543307 10 1 0 0.132651 0.047179 5.714966 11 1 0 2.233476 0.004242 4.397564 12 1 0 2.141136 -0.014842 1.921263 13 6 0 0.016144 1.729612 -0.619017 14 6 0 -0.402603 2.017942 -1.921189 15 6 0 -0.285091 3.306860 -2.432277 16 6 0 0.234896 4.326020 -1.642400 17 6 0 0.645248 4.049980 -0.341500 18 6 0 0.544419 2.758901 0.163777 19 1 0 0.878295 2.554304 1.173354 20 1 0 1.046928 4.840526 0.281364 21 1 0 0.318721 5.331545 -2.037533 22 1 0 -0.604775 3.513556 -3.446886 23 1 0 -0.828727 1.238403 -2.540855 24 6 0 -1.736095 -0.547707 -0.442060 25 6 0 -2.852619 0.294087 -0.459307 26 6 0 -4.107289 -0.202675 -0.797543 27 6 0 -4.260953 -1.547217 -1.124924 28 6 0 -3.155504 -2.391381 -1.116430 29 6 0 -1.901270 -1.890677 -0.781210 30 1 0 -1.031660 -2.539980 -0.789161 31 1 0 -3.268193 -3.437371 -1.377147 32 1 0 -5.238053 -1.932493 -1.392048 33 1 0 -4.965000 0.460166 -0.808965 34 1 0 -2.746546 1.344415 -0.213797 35 6 0 1.348360 -0.845976 -0.532014 36 6 0 1.865900 -0.834719 -1.950811 37 1 0 2.941763 -1.036577 -1.961573 38 1 0 1.400436 -1.575240 -2.617353 39 1 0 1.732510 0.142789 -2.423967 40 1 0 1.632151 -1.675491 0.106955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833750 0.000000 3 C 2.788492 1.399151 0.000000 4 C 4.096054 2.421547 1.390229 0.000000 5 C 4.633022 2.800011 2.411326 1.391231 0.000000 6 C 4.132129 2.420779 2.779560 2.405434 1.390649 7 C 2.840834 1.397536 2.408429 2.779874 2.411515 8 H 2.991397 2.155387 3.393901 3.861268 3.385679 9 H 4.985316 3.399034 3.863168 3.389482 2.149742 10 H 5.716700 3.883769 3.393865 2.150819 1.083758 11 H 4.932242 3.400232 2.144353 1.083711 2.150279 12 H 2.876793 2.142975 1.082460 2.153621 3.395828 13 C 1.837117 3.001314 3.769634 4.989148 5.518295 14 C 2.815164 4.281793 5.129187 6.374994 6.864795 15 C 4.114921 5.405145 6.130743 7.300563 7.794592 16 C 4.633261 5.554570 6.073577 7.094692 7.602788 17 C 4.115252 4.642240 4.983498 5.885157 6.415563 18 C 2.816869 3.270587 3.681409 4.689033 5.252317 19 H 2.944933 2.780647 2.901001 3.744131 4.349955 20 H 4.960435 5.190053 5.329212 6.034451 6.551945 21 H 5.716511 6.596498 7.062010 8.024078 8.519889 22 H 4.959017 6.371494 7.149158 8.346666 8.823904 23 H 2.945569 4.621429 5.586520 6.878955 7.331646 24 C 1.873346 2.914330 4.214750 5.307230 5.425997 25 C 2.904287 3.671789 5.051671 6.004462 5.889254 26 C 4.188911 4.882070 6.277560 7.142028 6.870558 27 C 4.670659 5.413257 6.759618 7.632011 7.391076 28 C 4.113675 4.937557 6.167734 7.105623 7.035784 29 C 2.792808 3.745330 4.915108 5.962292 6.082623 30 H 2.852823 3.794138 4.732882 5.809267 6.106419 31 H 4.938941 5.727693 6.862502 7.765399 7.712480 32 H 5.754087 6.448061 7.792634 8.609369 8.283220 33 H 5.051475 5.643307 7.038670 7.825557 7.443118 34 H 3.065400 3.680138 4.999138 5.899981 5.768681 35 C 1.678329 2.851419 3.153239 4.507587 5.386019 36 C 2.825598 4.301306 4.576209 5.933956 6.871642 37 H 3.684593 4.912528 4.893287 6.176558 7.260738 38 H 3.360526 4.924928 5.360186 6.701759 7.539503 39 H 2.982884 4.598927 4.954988 6.334589 7.243916 40 H 2.341501 2.907406 2.951682 4.159919 5.075286 6 7 8 9 10 6 C 0.000000 7 C 1.390813 0.000000 8 H 2.138793 1.081583 0.000000 9 H 1.083623 2.144566 2.455257 0.000000 10 H 2.149734 3.393737 4.278668 2.478694 0.000000 11 H 3.389440 3.863568 4.944948 4.287840 2.480093 12 H 3.861983 3.385380 4.284589 4.945574 4.293022 13 C 5.027285 3.823639 3.868952 5.809175 6.554654 14 C 6.261556 4.990460 4.813319 6.955713 7.904510 15 C 7.241789 6.064987 5.899695 7.898531 8.785078 16 C 7.196883 6.198663 6.185310 7.859759 8.511744 17 C 6.153875 5.305057 5.481464 6.865465 7.277771 18 C 4.972390 4.042347 4.302403 5.766984 6.191825 19 H 4.266965 3.557196 4.056936 5.119843 5.240983 20 H 6.437071 5.788955 6.068562 7.121424 7.303157 21 H 8.139992 7.199881 7.174493 8.764763 9.384050 22 H 8.211591 6.994821 6.733295 8.827968 9.823395 23 H 6.631873 5.280494 4.968986 7.286511 8.396538 24 C 4.496551 3.129448 2.622704 5.030972 6.461816 25 C 4.763925 3.485086 2.663021 5.072209 6.862539 26 C 5.630295 4.479690 3.500102 5.728368 7.775107 27 C 6.190891 5.071015 4.151919 6.289747 8.284319 28 C 5.994048 4.838883 4.128833 6.261897 7.964076 29 C 5.189951 3.936615 3.447967 5.669146 7.077599 30 H 5.417719 4.236760 3.998361 6.015267 7.095962 31 H 6.730372 5.657393 5.013228 6.978062 8.602668 32 H 7.040441 6.008482 5.046771 7.022238 9.125415 33 H 6.145992 5.104055 4.073497 6.107597 8.289649 34 H 4.675885 3.471307 2.733918 4.978807 6.717353 35 C 5.218324 4.104419 4.445889 6.174271 6.426542 36 C 6.696607 5.528789 5.751439 7.635665 7.908605 37 H 7.277898 6.225622 6.581981 8.272130 8.245901 38 H 7.242782 6.021007 6.098118 8.113767 8.582952 39 H 7.010199 5.794568 5.949216 7.929144 8.295235 40 H 5.051951 4.111938 4.580491 6.019035 6.055236 11 12 13 14 15 11 H 0.000000 12 H 2.478096 0.000000 13 C 5.749744 3.743225 0.000000 14 C 7.136565 5.036592 1.397904 0.000000 15 C 7.993573 5.989457 2.422058 1.391521 0.000000 16 C 7.691116 5.930981 2.799376 2.410675 1.390317 17 C 6.430334 4.886773 2.420102 2.778954 2.406056 18 C 5.325976 3.651289 1.396881 2.406856 2.779900 19 H 4.328379 2.958825 2.153141 3.391841 3.862692 20 H 6.460700 5.240339 3.398674 3.862559 3.389728 21 H 8.570702 6.897617 3.882996 3.393200 2.149363 22 H 9.050213 6.986175 3.400711 2.146039 1.083675 23 H 7.683874 5.504654 2.156051 1.083166 2.141458 24 C 6.283638 4.571888 2.878860 3.247858 4.574283 25 C 7.038578 5.540771 3.211859 3.333369 4.422851 26 C 8.199833 6.816891 4.557226 4.463006 5.440440 27 C 8.665016 7.253563 5.411756 5.313310 6.409268 28 C 8.073676 6.552092 5.223921 5.260060 6.514651 29 C 6.892499 5.211829 4.099911 4.338531 5.687921 30 H 6.635985 4.877434 4.399575 4.738339 6.119047 31 H 8.686792 7.200976 6.169225 6.186116 7.449621 32 H 9.648539 8.313112 6.450982 6.266378 7.284553 33 H 8.895722 7.627381 5.143867 4.947643 5.713173 34 H 6.918189 5.504134 2.818694 2.977061 3.851182 35 C 5.080064 2.708847 2.901038 3.632865 4.850280 36 C 6.414112 3.967481 3.430899 3.644813 4.691615 37 H 6.482561 4.094064 4.244231 4.529514 5.431353 38 H 7.238631 4.856183 4.102640 4.080018 5.168187 39 H 6.841305 4.367247 2.953263 2.885775 3.752617 40 H 4.646765 2.511680 3.838391 4.679214 5.911628 16 17 18 19 20 16 C 0.000000 17 C 1.391736 0.000000 18 C 2.411212 1.390092 0.000000 19 H 3.388424 2.141528 1.082857 0.000000 20 H 2.150577 1.083637 2.144645 2.459856 0.000000 21 H 1.083621 2.150711 3.393405 4.282054 2.479651 22 H 2.149724 3.390240 3.863552 4.946340 4.288219 23 H 3.387019 3.861959 3.393005 4.294284 4.945533 24 C 5.392480 5.178767 4.062196 4.366586 6.107504 25 C 5.214302 5.133778 4.243042 4.657670 6.035326 26 C 6.330675 6.393720 5.597630 6.028385 7.291356 27 C 7.414537 7.484195 6.579894 6.965374 8.423449 28 C 7.542874 7.519133 6.469449 6.780446 8.480256 29 C 6.629644 6.478387 5.337880 5.595012 7.424959 30 H 7.033786 6.814689 5.609836 5.783695 7.741991 31 H 8.521282 8.511639 7.436682 7.720013 9.481271 32 H 8.317742 8.456172 7.607019 8.007643 9.390158 33 H 6.532868 6.676838 6.048480 6.516065 7.517954 34 H 4.451952 4.340582 3.601914 4.065402 5.182510 35 C 5.405766 4.949853 3.758402 3.832904 5.752282 36 C 5.421118 5.285845 4.374003 4.713942 6.153188 37 H 6.015517 5.811340 4.966892 5.194236 6.569741 38 H 6.093758 6.114974 5.220366 5.629851 7.049083 39 H 4.511443 4.559051 3.866784 4.414273 5.464208 40 H 6.405522 5.827187 4.566205 4.426813 6.544569 21 22 23 24 25 21 H 0.000000 22 H 2.478750 0.000000 23 H 4.280628 2.459139 0.000000 24 C 6.429106 5.177134 2.901456 0.000000 25 C 6.158260 4.933904 3.052984 1.398407 0.000000 26 C 7.194076 5.752999 3.983066 2.422391 1.391177 27 C 8.314062 6.661124 4.641629 2.800042 2.411815 28 C 8.518348 6.841456 4.540728 2.422526 2.781239 29 C 7.659451 6.163802 3.746711 1.394945 2.404554 30 H 8.083493 6.625031 4.169628 2.141462 3.384765 31 H 9.497155 7.726124 5.400748 3.401745 3.865089 32 H 9.168458 7.439695 5.551260 3.883789 3.393812 33 H 7.290913 5.940822 4.551247 3.402390 2.147556 34 H 5.349680 4.443559 3.017361 2.157138 1.083843 35 C 6.441157 5.596135 3.622125 3.100147 4.353533 36 C 6.357995 5.220151 3.450653 3.915747 5.075747 37 H 6.887604 5.957163 4.441587 4.942698 6.132074 38 H 7.014982 5.532164 3.590488 3.952916 5.122501 39 H 5.391782 4.227450 2.788184 4.054129 4.990610 40 H 7.444628 6.675315 4.643016 3.594217 4.930827 26 27 28 29 30 26 C 0.000000 27 C 1.392331 0.000000 28 C 2.407908 1.390936 0.000000 29 C 2.777794 2.409192 1.391467 0.000000 30 H 3.862973 3.395092 2.154042 1.085302 0.000000 31 H 3.391649 2.149854 1.083867 2.148461 2.480547 32 H 2.150426 1.083751 2.150245 3.392490 4.292581 33 H 1.084046 2.150604 3.391184 3.861822 4.946962 34 H 2.141465 3.388970 3.864993 3.391499 4.284905 35 C 5.499859 5.683983 4.797354 3.422512 2.932621 36 C 6.116249 6.223188 5.322958 4.083452 3.557134 37 H 7.193017 7.269102 6.302890 5.057441 4.407138 38 H 5.960762 5.854866 4.865742 3.791066 3.191880 39 H 6.071891 6.361229 5.659006 4.476382 4.184552 40 H 5.994037 6.021848 4.993076 3.649686 2.940452 31 32 33 34 35 31 H 0.000000 32 H 2.478957 0.000000 33 H 4.288680 2.477773 0.000000 34 H 4.948836 4.281823 2.461231 0.000000 35 C 5.361169 6.730602 6.453000 4.654818 0.000000 36 C 5.784617 7.209956 7.045689 5.388924 1.510284 37 H 6.683481 8.248418 8.129307 6.409423 2.149162 38 H 5.177040 6.760069 6.923288 5.612390 2.209790 39 H 6.238622 7.345774 6.896782 5.137188 2.169035 40 H 5.414808 7.036530 6.994451 5.328762 1.084857 36 37 38 39 40 36 C 0.000000 37 H 1.094689 0.000000 38 H 1.099684 1.759515 0.000000 39 H 1.094163 1.751286 1.760481 0.000000 40 H 2.235159 2.530237 2.735982 3.117977 0.000000 Stoichiometry C20H19P Framework group C1[X(C20H19P)] Deg. of freedom 114 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 15 0 0.056363 -0.066710 0.768014 2 6 0 1.774915 -0.059191 0.128357 3 6 0 2.722101 -0.884608 0.744108 4 6 0 4.033582 -0.918296 0.284087 5 6 0 4.414283 -0.138127 -0.803077 6 6 0 3.478466 0.682413 -1.423451 7 6 0 2.167882 0.724725 -0.959834 8 1 0 1.457428 1.382038 -1.442552 9 1 0 3.768706 1.297991 -2.266698 10 1 0 5.435872 -0.167544 -1.163662 11 1 0 4.757947 -1.557369 0.775323 12 1 0 2.417611 -1.491181 1.587360 13 6 0 -0.921360 -1.357692 -0.099408 14 6 0 -2.317688 -1.293732 -0.117110 15 6 0 -3.065507 -2.327088 -0.673232 16 6 0 -2.426679 -3.427160 -1.234232 17 6 0 -1.036583 -3.494543 -1.229667 18 6 0 -0.289366 -2.470861 -0.658618 19 1 0 0.791209 -2.540660 -0.650509 20 1 0 -0.531956 -4.346686 -1.669525 21 1 0 -3.008760 -4.228006 -1.674756 22 1 0 -4.147591 -2.268428 -0.671103 23 1 0 -2.828236 -0.433229 0.297769 24 6 0 -0.682512 1.506315 0.068670 25 6 0 -1.184804 1.637095 -1.229845 26 6 0 -1.712920 2.848393 -1.664842 27 6 0 -1.747383 3.943767 -0.806033 28 6 0 -1.255627 3.822167 0.489379 29 6 0 -0.731366 2.608239 0.922631 30 1 0 -0.361666 2.501616 1.937438 31 1 0 -1.286306 4.669671 1.164333 32 1 0 -2.162517 4.885902 -1.144504 33 1 0 -2.100825 2.936916 -2.673231 34 1 0 -1.171106 0.790784 -1.906813 35 6 0 0.105205 -0.352930 2.421036 36 6 0 -1.092386 -0.715930 3.266592 37 1 0 -0.775586 -1.292099 4.141812 38 1 0 -1.666167 0.142079 3.645936 39 1 0 -1.797612 -1.349981 2.720856 40 1 0 0.970590 0.071103 2.919252 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2973227 0.2865531 0.2002208 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 0.7749240000D+05 0.7810001470D-03 0.1160580000D+05 0.6068001142D-02 0.2645960000D+04 0.3116000587D-01 0.7549760000D+03 0.1234310232D+00 0.2487550000D+03 0.3782090712D+00 0.9115650000D+02 0.5632621060D+00 S 3 1.00 0.000000000000 0.9115650000D+02 0.1602550115D+00 0.3622570000D+02 0.6276470449D+00 0.1521130000D+02 0.2638490189D+00 S 1 1.00 0.000000000000 0.4794170000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1807930000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3568160000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1147830000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3480000000D-01 0.1000000000D+01 0.1000000000D+01 P 4 1.00 0.000000000000 0.3848430000D+03 0.9205998880D-02 0.9055210000D+02 0.6987399150D-01 0.2913390000D+02 0.2924699644D+00 0.1088620000D+02 0.7281029114D+00 P 2 1.00 0.000000000000 0.4352590000D+01 0.6283488727D+00 0.1777060000D+01 0.4280439133D+00 P 1 1.00 0.000000000000 0.6970050000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2535320000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.6849300000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2750000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 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 **** 8 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 **** 9 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 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 17 0 S 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 **** 18 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 **** 19 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 24 0 S 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 **** 25 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 **** 26 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 **** 27 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 **** 28 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 **** 29 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 **** 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 **** 35 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 **** 36 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 **** 37 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 **** 38 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 **** 39 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 **** 40 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 731 symmetry adapted cartesian basis functions of A symmetry. There are 689 symmetry adapted basis functions of A symmetry. 689 basis functions, 1048 primitive gaussians, 731 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1713.7086218430 Hartrees. NAtoms= 40 NActive= 40 NUniq= 40 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= 689 RedAO= T EigKep= 1.22D-06 NBF= 689 NBsUse= 684 1.00D-06 EigRej= 9.81D-07 NBFU= 684 ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 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) = -1115.11147453 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0036 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -77.09086 -10.19133 -10.18820 -10.18570 -10.18550 Alpha occ. eigenvalues -- -10.18438 -10.18382 -10.18332 -10.18320 -10.18295 Alpha occ. eigenvalues -- -10.18288 -10.18272 -10.18213 -10.18174 -10.18159 Alpha occ. eigenvalues -- -10.18105 -10.18063 -10.17988 -10.17931 -10.14225 Alpha occ. eigenvalues -- -10.11431 -6.58146 -4.74359 -4.74230 -4.74061 Alpha occ. eigenvalues -- -0.87445 -0.86699 -0.86454 -0.79240 -0.76029 Alpha occ. eigenvalues -- -0.75891 -0.75681 -0.75556 -0.75172 -0.72685 Alpha occ. eigenvalues -- -0.66853 -0.62226 -0.61637 -0.61530 -0.60948 Alpha occ. eigenvalues -- -0.60435 -0.59418 -0.54915 -0.53120 -0.52759 Alpha occ. eigenvalues -- -0.50359 -0.46968 -0.46640 -0.46448 -0.46068 Alpha occ. eigenvalues -- -0.45923 -0.45266 -0.43564 -0.43324 -0.43119 Alpha occ. eigenvalues -- -0.43055 -0.41806 -0.41078 -0.38452 -0.38320 Alpha occ. eigenvalues -- -0.37792 -0.37689 -0.37575 -0.36220 -0.35651 Alpha occ. eigenvalues -- -0.35617 -0.35324 -0.33774 -0.33156 -0.32387 Alpha occ. eigenvalues -- -0.27480 -0.26954 -0.26696 -0.26454 -0.26259 Alpha occ. eigenvalues -- -0.26024 -0.16304 Alpha virt. eigenvalues -- -0.04310 -0.03443 -0.03158 -0.02813 -0.01884 Alpha virt. eigenvalues -- -0.01602 -0.00536 0.00512 0.00671 0.01305 Alpha virt. eigenvalues -- 0.02194 0.02567 0.02750 0.03399 0.03702 Alpha virt. eigenvalues -- 0.03935 0.04365 0.04920 0.05445 0.05570 Alpha virt. eigenvalues -- 0.05743 0.06613 0.06893 0.07256 0.07324 Alpha virt. eigenvalues -- 0.07920 0.08301 0.08419 0.09007 0.09085 Alpha virt. eigenvalues -- 0.09812 0.10220 0.10246 0.10556 0.11010 Alpha virt. eigenvalues -- 0.11108 0.11382 0.11614 0.11847 0.12085 Alpha virt. eigenvalues -- 0.12545 0.12578 0.13199 0.13740 0.13905 Alpha virt. eigenvalues -- 0.14020 0.14327 0.14542 0.15087 0.15324 Alpha virt. eigenvalues -- 0.15400 0.15848 0.16272 0.16427 0.16691 Alpha virt. eigenvalues -- 0.16799 0.16883 0.17208 0.17551 0.17899 Alpha virt. eigenvalues -- 0.18198 0.18462 0.18789 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10PZ 0.25877 20 11PX 0.56848 21 11PY 0.59891 22 11PZ 0.60811 23 12PX 0.12207 24 12PY 0.18524 25 12PZ 0.06375 26 13D 0 0.01367 27 13D+1 0.01098 28 13D-1 0.02240 29 13D+2 0.01046 30 13D-2 0.01161 31 14D 0 0.07649 32 14D+1 0.09494 33 14D-1 0.17844 34 14D+2 0.07224 35 14D-2 0.08442 36 2 C 1S 1.10335 37 2S 0.88497 38 2PX 0.21635 39 2PY 0.20815 40 2PZ 0.21630 41 3S 0.76297 42 3PX 0.51613 43 3PY 0.48016 44 3PZ 0.49814 45 4S 0.45718 46 4PX 0.10540 47 4PY 0.25375 48 4PZ 0.23911 49 5S -0.11742 50 5PX 0.01637 51 5PY -0.08995 52 5PZ -0.06426 53 6D 0 0.00258 54 6D+1 0.00317 55 6D-1 0.00298 56 6D+2 0.00230 57 6D-2 0.00307 58 7D 0 0.02766 59 7D+1 0.02606 60 7D-1 0.01568 61 7D+2 0.03944 62 7D-2 0.01052 63 3 C 1S 1.10330 64 2S 0.88506 65 2PX 0.23848 66 2PY 0.19970 67 2PZ 0.21238 68 3S 0.78314 69 3PX 0.52511 70 3PY 0.46103 71 3PZ 0.47752 72 4S 0.37274 73 4PX 0.18032 74 4PY 0.30075 75 4PZ 0.28757 76 5S -0.01932 77 5PX 0.00822 78 5PY 0.00118 79 5PZ 0.02231 80 6D 0 0.00210 81 6D+1 0.00396 82 6D-1 0.00222 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1.10326 145 2S 0.88516 146 2PX 0.23993 147 2PY 0.20214 148 2PZ 0.21160 149 3S 0.77847 150 3PX 0.52258 151 3PY 0.46346 152 3PZ 0.47515 153 4S 0.37945 154 4PX 0.17701 155 4PY 0.28367 156 4PZ 0.26715 157 5S 0.09808 158 5PX -0.00567 159 5PY -0.00870 160 5PZ 0.02652 161 6D 0 0.00210 162 6D+1 0.00395 163 6D-1 0.00238 164 6D+2 0.00353 165 6D-2 0.00341 166 7D 0 0.01022 167 7D+1 0.01698 168 7D-1 0.00666 169 7D+2 0.01745 170 7D-2 0.01754 171 7 C 1S 1.10329 172 2S 0.88507 173 2PX 0.23834 174 2PY 0.20103 175 2PZ 0.21202 176 3S 0.78159 177 3PX 0.51928 178 3PY 0.46089 179 3PZ 0.48412 180 4S 0.36441 181 4PX 0.21493 182 4PY 0.27644 183 4PZ 0.27146 184 5S -0.03248 185 5PX 0.11566 186 5PY 0.08210 187 5PZ -0.00128 188 6D 0 0.00263 189 6D+1 0.00381 190 6D-1 0.00268 191 6D+2 0.00311 192 6D-2 0.00310 193 7D 0 0.02097 194 7D+1 0.03686 195 7D-1 0.00759 196 7D+2 0.01101 197 7D-2 0.03038 198 8 H 1S 0.28027 199 2S 0.51447 200 3S 0.04014 201 4PX 0.01073 202 4PY 0.01053 203 4PZ 0.00748 204 9 H 1S 0.28080 205 2S 0.52527 206 3S 0.07993 207 4PX 0.00460 208 4PY 0.00969 209 4PZ 0.01325 210 10 H 1S 0.28076 211 2S 0.52526 212 3S 0.07928 213 4PX 0.01649 214 4PY 0.00488 215 4PZ 0.00605 216 11 H 1S 0.28072 217 2S 0.52502 218 3S 0.07882 219 4PX 0.00996 220 4PY 0.01002 221 4PZ 0.00751 222 12 H 1S 0.27821 223 2S 0.49868 224 3S 0.05145 225 4PX 0.00574 226 4PY 0.00917 227 4PZ 0.01387 228 13 C 1S 1.10335 229 2S 0.88493 230 2PX 0.23671 231 2PY 0.21792 232 2PZ 0.18701 233 3S 0.76253 234 3PX 0.52844 235 3PY 0.50819 236 3PZ 0.45708 237 4S 0.46910 238 4PX 0.13884 239 4PY 0.17751 240 4PZ 0.26350 241 5S -0.94247 242 5PX -0.01643 243 5PY -0.05858 244 5PZ -0.14833 245 6D 0 0.00158 246 6D+1 0.00227 247 6D-1 0.00181 248 6D+2 0.00479 249 6D-2 0.00372 250 7D 0 0.00944 251 7D+1 0.03003 252 7D-1 0.01456 253 7D+2 0.01757 254 7D-2 0.04463 255 14 C 1S 1.10328 256 2S 0.88511 257 2PX 0.23988 258 2PY 0.22654 259 2PZ 0.18501 260 3S 0.77984 261 3PX 0.52928 262 3PY 0.49769 263 3PZ 0.43729 264 4S 0.37622 265 4PX 0.18259 266 4PY 0.24696 267 4PZ 0.33189 268 5S 0.03509 269 5PX 0.18411 270 5PY 0.13180 271 5PZ 0.06881 272 6D 0 0.00155 273 6D+1 0.00243 274 6D-1 0.00189 275 6D+2 0.00475 276 6D-2 0.00475 277 7D 0 0.00840 278 7D+1 0.02817 279 7D-1 0.00723 280 7D+2 0.02409 281 7D-2 0.03801 282 15 C 1S 1.10326 283 2S 0.88517 284 2PX 0.23649 285 2PY 0.22958 286 2PZ 0.18735 287 3S 0.77863 288 3PX 0.50949 289 3PY 0.50793 290 3PZ 0.44393 291 4S 0.37686 292 4PX 0.21551 293 4PY 0.19896 294 4PZ 0.30498 295 5S 0.15491 296 5PX 0.01812 297 5PY 0.04109 298 5PZ 0.04194 299 6D 0 0.00178 300 6D+1 0.00178 301 6D-1 0.00265 302 6D+2 0.00459 303 6D-2 0.00459 304 7D 0 0.01500 305 7D+1 0.00643 306 7D-1 0.01563 307 7D+2 0.02007 308 7D-2 0.01136 309 16 C 1S 1.10327 310 2S 0.88518 311 2PX 0.24314 312 2PY 0.22443 313 2PZ 0.18497 314 3S 0.78038 315 3PX 0.52729 316 3PY 0.49549 317 3PZ 0.43810 318 4S 0.37065 319 4PX 0.17250 320 4PY 0.22738 321 4PZ 0.30840 322 5S 0.02988 323 5PX -0.02063 324 5PY 0.01595 325 5PZ 0.01110 326 6D 0 0.00153 327 6D+1 0.00242 328 6D-1 0.00205 329 6D+2 0.00477 330 6D-2 0.00464 331 7D 0 0.00762 332 7D+1 0.01994 333 7D-1 0.00744 334 7D+2 0.01351 335 7D-2 0.02138 336 17 C 1S 1.10326 337 2S 0.88517 338 2PX 0.24323 339 2PY 0.22309 340 2PZ 0.18721 341 3S 0.77841 342 3PX 0.52693 343 3PY 0.49227 344 3PZ 0.44243 345 4S 0.38302 346 4PX 0.16352 347 4PY 0.24391 348 4PZ 0.31742 349 5S 0.16416 350 5PX -0.01813 351 5PY 0.02900 352 5PZ 0.04839 353 6D 0 0.00153 354 6D+1 0.00246 355 6D-1 0.00198 356 6D+2 0.00474 357 6D-2 0.00466 358 7D 0 0.00768 359 7D+1 0.02057 360 7D-1 0.00645 361 7D+2 0.01373 362 7D-2 0.02026 363 18 C 1S 1.10328 364 2S 0.88510 365 2PX 0.23951 366 2PY 0.22557 367 2PZ 0.18616 368 3S 0.78143 369 3PX 0.51464 370 3PY 0.50757 371 3PZ 0.44217 372 4S 0.36131 373 4PX 0.23524 374 4PY 0.20810 375 4PZ 0.30436 376 5S 0.06632 377 5PX 0.09040 378 5PY 0.16968 379 5PZ 0.10044 380 6D 0 0.00179 381 6D+1 0.00176 382 6D-1 0.00273 383 6D+2 0.00466 384 6D-2 0.00446 385 7D 0 0.01627 386 7D+1 0.00722 387 7D-1 0.02285 388 7D+2 0.04791 389 7D-2 0.01394 390 19 H 1S 0.28006 391 2S 0.51734 392 3S 0.04188 393 4PX 0.01843 394 4PY 0.00423 395 4PZ 0.00557 396 20 H 1S 0.28080 397 2S 0.52574 398 3S 0.08019 399 4PX 0.00661 400 4PY 0.01297 401 4PZ 0.00797 402 21 H 1S 0.28079 403 2S 0.52563 404 3S 0.08000 405 4PX 0.00761 406 4PY 0.01194 407 4PZ 0.00791 408 22 H 1S 0.28074 409 2S 0.52580 410 3S 0.07937 411 4PX 0.01783 412 4PY 0.00408 413 4PZ 0.00561 414 23 H 1S 0.28040 415 2S 0.51662 416 3S 0.04780 417 4PX 0.00688 418 4PY 0.01336 419 4PZ 0.00778 420 24 C 1S 1.10337 421 2S 0.88488 422 2PX 0.18435 423 2PY 0.22375 424 2PZ 0.23239 425 3S 0.76458 426 3PX 0.44837 427 3PY 0.51850 428 3PZ 0.51446 429 4S 0.48094 430 4PX 0.30337 431 4PY 0.16094 432 4PZ 0.16612 433 5S -0.84174 434 5PX -0.14039 435 5PY -0.03325 436 5PZ -0.02860 437 6D 0 0.00385 438 6D+1 0.00245 439 6D-1 0.00461 440 6D+2 0.00192 441 6D-2 0.00123 442 7D 0 0.02836 443 7D+1 0.02013 444 7D-1 0.03382 445 7D+2 0.01194 446 7D-2 0.02096 447 25 C 1S 1.10328 448 2S 0.88508 449 2PX 0.18395 450 2PY 0.23524 451 2PZ 0.23208 452 3S 0.77972 453 3PX 0.43726 454 3PY 0.51195 455 3PZ 0.51385 456 4S 0.37555 457 4PX 0.32483 458 4PY 0.22703 459 4PZ 0.21336 460 5S 0.00884 461 5PX 0.03156 462 5PY 0.23989 463 5PZ 0.08471 464 6D 0 0.00388 465 6D+1 0.00218 466 6D-1 0.00487 467 6D+2 0.00245 468 6D-2 0.00199 469 7D 0 0.01472 470 7D+1 0.01782 471 7D-1 0.04793 472 7D+2 0.01413 473 7D-2 0.01309 474 26 C 1S 1.10326 475 2S 0.88515 476 2PX 0.18394 477 2PY 0.23912 478 2PZ 0.22991 479 3S 0.77859 480 3PX 0.43692 481 3PY 0.52217 482 3PZ 0.50079 483 4S 0.37740 484 4PX 0.32300 485 4PY 0.17497 486 4PZ 0.22818 487 5S 0.14241 488 5PX 0.02519 489 5PY 0.05450 490 5PZ -0.01281 491 6D 0 0.00349 492 6D+1 0.00163 493 6D-1 0.00492 494 6D+2 0.00283 495 6D-2 0.00253 496 7D 0 0.01338 497 7D+1 0.00701 498 7D-1 0.01333 499 7D+2 0.01527 500 7D-2 0.01966 501 27 C 1S 1.10327 502 2S 0.88519 503 2PX 0.18216 504 2PY 0.23284 505 2PZ 0.23721 506 3S 0.78063 507 3PX 0.43367 508 3PY 0.50664 509 3PZ 0.51967 510 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-0.00060 572 6D 0 0.00354 573 6D+1 0.00156 574 6D-1 0.00488 575 6D+2 0.00289 576 6D-2 0.00255 577 7D 0 0.02945 578 7D+1 0.01089 579 7D-1 0.01717 580 7D+2 0.02304 581 7D-2 0.02270 582 30 H 1S 0.27836 583 2S 0.51075 584 3S 0.04653 585 4PX 0.00729 586 4PY 0.00424 587 4PZ 0.01668 588 31 H 1S 0.28074 589 2S 0.52578 590 3S 0.07873 591 4PX 0.00571 592 4PY 0.01243 593 4PZ 0.00936 594 32 H 1S 0.28080 595 2S 0.52579 596 3S 0.07961 597 4PX 0.00775 598 4PY 0.01459 599 4PZ 0.00511 600 33 H 1S 0.28074 601 2S 0.52592 602 3S 0.07955 603 4PX 0.00755 604 4PY 0.00374 605 4PZ 0.01618 606 34 H 1S 0.28039 607 2S 0.51714 608 3S 0.04529 609 4PX 0.00564 610 4PY 0.01282 611 4PZ 0.00943 612 35 C 1S 1.10313 613 2S 0.88566 614 2PX 0.21573 615 2PY 0.23313 616 2PZ 0.20104 617 3S 0.72599 618 3PX 0.48770 619 3PY 0.52501 620 3PZ 0.47492 621 4S 0.50385 622 4PX 0.27450 623 4PY 0.51058 624 4PZ 0.20798 625 5S 0.04794 626 5PX 0.00153 627 5PY 0.08972 628 5PZ 0.03864 629 6D 0 0.00313 630 6D+1 0.00283 631 6D-1 0.00156 632 6D+2 0.00123 633 6D-2 0.00139 634 7D 0 0.02365 635 7D+1 0.00395 636 7D-1 0.01497 637 7D+2 0.00769 638 7D-2 0.01075 639 36 C 1S 1.10318 640 2S 0.88544 641 2PX 0.21541 642 2PY 0.22019 643 2PZ 0.21830 644 3S 0.74556 645 3PX 0.49518 646 3PY 0.48608 647 3PZ 0.48918 648 4S 0.44626 649 4PX 0.29168 650 4PY 0.30348 651 4PZ 0.32146 652 5S 0.39485 653 5PX 0.01553 654 5PY 0.01302 655 5PZ 0.02431 656 6D 0 0.00132 657 6D+1 0.00347 658 6D-1 0.00354 659 6D+2 0.00126 660 6D-2 0.00389 661 7D 0 0.00871 662 7D+1 0.01331 663 7D-1 0.01231 664 7D+2 0.00786 665 7D-2 0.02143 666 37 H 1S 0.28026 667 2S 0.49944 668 3S 0.08053 669 4PX 0.00504 670 4PY 0.00792 671 4PZ 0.01106 672 38 H 1S 0.28029 673 2S 0.50353 674 3S 0.08237 675 4PX 0.00744 676 4PY 0.01035 677 4PZ 0.00593 678 39 H 1S 0.27989 679 2S 0.50041 680 3S 0.06830 681 4PX 0.00925 682 4PY 0.00857 683 4PZ 0.00700 684 40 H 1S 0.27542 685 2S 0.51812 686 3S 0.07944 687 4PX 0.01293 688 4PY 0.01144 689 4PZ 0.00716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 18.427389 -0.570558 -0.445035 0.598021 -0.210328 0.230187 2 C -0.570558 8.641829 -0.377361 -1.017215 -0.617169 -0.195559 3 C -0.445035 -0.377361 6.720325 -0.706999 0.008155 0.192086 4 C 0.598021 -1.017215 -0.706999 7.325028 0.342426 -0.132887 5 C -0.210328 -0.617169 0.008155 0.342426 5.426439 0.367661 6 C 0.230187 -0.195559 0.192086 -0.132887 0.367661 6.622181 7 C -1.017356 0.123701 0.033208 -0.141164 0.246738 -0.960969 8 H -0.065117 -0.006825 0.000512 -0.007861 0.024276 -0.091526 9 H -0.003482 0.006424 0.002310 0.006698 -0.052867 0.386340 10 H -0.000583 0.006817 -0.001131 -0.048806 0.414138 -0.035500 11 H -0.002197 0.011798 -0.013586 0.386606 -0.059610 0.005398 12 H -0.072392 -0.044402 0.427370 -0.085239 0.039699 -0.008879 13 C 0.038852 -1.096990 0.399899 0.221708 -0.026770 0.019222 14 C -0.212108 0.479739 -0.159627 -0.077490 -0.005820 0.020949 15 C -0.134627 0.254999 -0.074750 -0.017656 -0.004021 0.010709 16 C -0.126525 -0.014815 -0.000111 0.007436 0.003450 -0.006932 17 C 0.311515 -0.058786 -0.024298 -0.033037 0.010278 -0.033193 18 C -0.975875 0.642318 -0.075750 -0.175359 0.051394 -0.110775 19 H -0.029178 -0.066938 0.013894 0.035241 0.000187 0.002729 20 H 0.000702 -0.001811 0.000657 0.000637 0.000035 0.000014 21 H -0.001802 0.000251 -0.000030 -0.000014 -0.000000 0.000011 22 H -0.003135 -0.000643 0.000283 0.000026 0.000001 -0.000021 23 H -0.008191 -0.019159 0.006011 0.001117 -0.000019 0.000329 24 C -0.914615 -1.340335 0.466895 0.114032 0.061216 -0.249832 25 C 0.056396 0.442239 -0.118102 -0.054485 -0.013707 0.195233 26 C -0.995697 0.192554 -0.048047 -0.049798 0.044925 -0.144639 27 C 0.165570 0.031343 -0.016335 0.005822 -0.006621 0.060053 28 C -0.409557 -0.065587 0.051066 -0.019521 0.010783 -0.116228 29 C 0.256722 0.392337 -0.101590 0.009931 -0.031111 0.158431 30 H -0.005674 0.002273 -0.007492 -0.000165 -0.001146 -0.000211 31 H 0.004739 0.000700 -0.000189 0.000027 -0.000016 0.000049 32 H -0.001770 0.000375 -0.000020 -0.000005 0.000008 -0.000075 33 H 0.004562 0.000474 -0.000204 0.000028 -0.000033 -0.000394 34 H 0.027558 0.005300 -0.003027 0.001109 -0.001690 0.007468 35 C -0.018511 0.228833 -0.010222 -0.144673 0.012938 -0.003188 36 C -0.402522 -0.284486 0.057373 0.000410 0.003320 -0.008091 37 H 0.037851 0.006951 -0.001885 -0.000708 -0.000252 0.000090 38 H -0.056065 -0.002805 -0.000819 -0.000343 0.000267 -0.000271 39 H -0.011022 0.014837 -0.001620 -0.000283 -0.000239 0.000389 40 H -0.046893 0.115497 -0.030475 -0.024227 -0.003020 0.003117 7 8 9 10 11 12 1 P -1.017356 -0.065117 -0.003482 -0.000583 -0.002197 -0.072392 2 C 0.123701 -0.006825 0.006424 0.006817 0.011798 -0.044402 3 C 0.033208 0.000512 0.002310 -0.001131 -0.013586 0.427370 4 C -0.141164 -0.007861 0.006698 -0.048806 0.386606 -0.085239 5 C 0.246738 0.024276 -0.052867 0.414138 -0.059610 0.039699 6 C -0.960969 -0.091526 0.386340 -0.035500 0.005398 -0.008879 7 C 6.761993 0.447283 -0.009503 0.000805 0.008015 0.040137 8 H 0.447283 0.557956 -0.004300 -0.000449 0.000092 0.000132 9 H 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-0.113571 17 C -0.846212 0.444236 -0.554413 0.651111 6.465059 -0.290333 18 C -0.081591 -0.146143 0.528976 -0.113571 -0.290333 6.386606 19 H 0.060980 -0.005596 -0.009073 0.017476 -0.084402 0.372660 20 H 0.013931 0.001355 0.009411 -0.057086 0.387371 -0.018764 21 H 0.006388 0.003248 -0.044417 0.409513 -0.037827 0.000031 22 H 0.026527 0.002605 0.365469 -0.063815 0.006177 0.000717 23 H 0.027131 0.391141 -0.088278 0.014689 -0.000716 -0.008881 24 C 0.920476 -0.470162 -0.512258 -0.052951 -0.014493 -0.148032 25 C -0.486638 0.172748 0.126796 0.033860 -0.025241 0.114132 26 C -0.408265 0.176437 0.063473 0.038237 0.023162 0.200527 27 C -0.134251 0.052637 0.026885 0.000035 0.000113 -0.014360 28 C 0.218290 -0.023080 -0.003598 0.001589 0.005554 0.038237 29 C -0.249843 0.141393 0.155401 0.012623 -0.057812 -0.046673 30 H -0.000985 0.001632 0.000223 -0.000264 0.000107 -0.000902 31 H -0.000326 0.000293 0.000103 -0.000001 -0.000000 -0.000010 32 H -0.000038 0.000207 -0.000030 0.000002 0.000003 0.000044 33 H 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-0.000103 0.000099 -0.001818 -0.002559 -1.011613 26 C -0.003248 0.000051 -0.000126 -0.000585 -0.013644 0.665565 27 C 0.000028 0.000001 0.000007 -0.000109 -0.001070 -1.192091 28 C -0.000710 -0.000006 -0.000005 -0.000031 -0.007523 1.295498 29 C -0.000991 -0.000035 0.000031 -0.000587 0.003277 -2.627580 30 H -0.000007 -0.000000 0.000000 -0.000000 -0.000227 -0.078873 31 H -0.000000 -0.000000 0.000000 -0.000000 -0.000010 0.007426 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 0.002168 33 H 0.000000 -0.000000 0.000000 -0.000001 0.000001 0.019066 34 H -0.000061 -0.000019 0.000003 0.000000 -0.000754 -0.086071 35 C -0.007870 0.000033 0.000179 -0.000462 -0.007468 -0.537847 36 C 0.002936 -0.000029 -0.000041 0.000763 0.000075 0.281919 37 H 0.000007 0.000000 -0.000000 -0.000003 0.000080 -0.011276 38 H 0.000004 0.000000 -0.000000 0.000013 0.000850 0.062250 39 H -0.000074 -0.000007 0.000004 -0.000069 -0.003179 -0.034127 40 H -0.000339 -0.000001 0.000000 -0.000001 -0.000283 -0.062367 25 26 27 28 29 30 1 P 0.056396 -0.995697 0.165570 -0.409557 0.256722 -0.005674 2 C 0.442239 0.192554 0.031343 -0.065587 0.392337 0.002273 3 C -0.118102 -0.048047 -0.016335 0.051066 -0.101590 -0.007492 4 C -0.054485 -0.049798 0.005822 -0.019521 0.009931 -0.000165 5 C -0.013707 0.044925 -0.006621 0.010783 -0.031111 -0.001146 6 C 0.195233 -0.144639 0.060053 -0.116228 0.158431 -0.000211 7 C -0.191438 0.304015 -0.080899 0.192322 -0.288879 -0.010516 8 H -0.029342 0.053005 -0.007128 0.009176 -0.006576 -0.000230 9 H -0.000127 0.000996 -0.000017 0.000046 0.000147 0.000000 10 H -0.000134 -0.000056 0.000004 -0.000007 0.000024 -0.000000 11 H 0.000164 0.000035 -0.000004 0.000006 -0.000009 -0.000000 12 H 0.001786 0.001519 -0.000309 0.000688 -0.001232 -0.000102 13 C -0.486638 -0.408265 -0.134251 0.218290 -0.249843 -0.000985 14 C 0.172748 0.176437 0.052637 -0.023080 0.141393 0.001632 15 C 0.126796 0.063473 0.026885 -0.003598 0.155401 0.000223 16 C 0.033860 0.038237 0.000035 0.001589 0.012623 -0.000264 17 C -0.025241 0.023162 0.000113 0.005554 -0.057812 0.000107 18 C 0.114132 0.200527 -0.014360 0.038237 -0.046673 -0.000902 19 H -0.008982 -0.003248 0.000028 -0.000710 -0.000991 -0.000007 20 H -0.000103 0.000051 0.000001 -0.000006 -0.000035 -0.000000 21 H 0.000099 -0.000126 0.000007 -0.000005 0.000031 0.000000 22 H -0.001818 -0.000585 -0.000109 -0.000031 -0.000587 -0.000000 23 H -0.002559 -0.013644 -0.001070 -0.007523 0.003277 -0.000227 24 C -1.011613 0.665565 -1.192091 1.295498 -2.627580 -0.078873 25 C 7.951404 -2.381781 0.693513 -1.183188 1.548366 0.036037 26 C -2.381781 9.114514 -0.370044 0.977438 -1.344775 -0.024089 27 C 0.693513 -0.370044 5.782020 -0.302836 0.980936 0.038977 28 C -1.183188 0.977438 -0.302836 7.992952 -2.508135 -0.108300 29 C 1.548366 -1.344775 0.980936 -2.508135 9.349587 0.451525 30 H 0.036037 -0.024089 0.038977 -0.108300 0.451525 0.549607 31 H 0.001490 0.014541 -0.061008 0.403685 -0.036548 -0.003777 32 H 0.001240 -0.046352 0.420800 -0.056373 0.015740 -0.000436 33 H -0.039406 0.409204 -0.068646 0.016743 -0.005576 0.000111 34 H 0.523089 -0.189949 0.037186 -0.031885 0.050032 0.000226 35 C 0.231602 0.027256 0.051465 -0.056665 0.278517 0.027196 36 C -0.079365 -0.016088 -0.016470 0.070842 -0.073437 0.001067 37 H 0.000058 -0.000666 0.000284 -0.000690 0.001234 0.000213 38 H -0.001332 0.006942 -0.004274 -0.005713 -0.019215 -0.001703 39 H 0.004526 -0.001380 0.000855 -0.002174 0.011599 0.000105 40 H 0.005819 0.001574 0.000032 0.001427 0.013778 -0.000337 31 32 33 34 35 36 1 P 0.004739 -0.001770 0.004562 0.027558 -0.018511 -0.402522 2 C 0.000700 0.000375 0.000474 0.005300 0.228833 -0.284486 3 C -0.000189 -0.000020 -0.000204 -0.003027 -0.010222 0.057373 4 C 0.000027 -0.000005 0.000028 0.001109 -0.144673 0.000410 5 C -0.000016 0.000008 -0.000033 -0.001690 0.012938 0.003320 6 C 0.000049 -0.000075 -0.000394 0.007468 -0.003188 -0.008091 7 C -0.000598 -0.000183 -0.001064 -0.018414 0.054267 0.008209 8 H -0.000025 0.000016 -0.000081 -0.002680 -0.003864 0.000445 9 H -0.000000 -0.000000 -0.000001 0.000011 -0.000065 0.000004 10 H 0.000000 -0.000000 0.000000 -0.000000 0.000114 0.000006 11 H -0.000000 -0.000000 -0.000000 -0.000000 0.000204 -0.000052 12 H -0.000000 0.000000 -0.000000 -0.000031 0.024962 0.002915 13 C -0.000326 -0.000038 0.001179 -0.000269 -0.470422 0.312856 14 C 0.000293 0.000207 -0.000816 0.004791 0.189930 -0.059480 15 C 0.000103 -0.000030 -0.000108 -0.000239 0.096281 -0.046713 16 C -0.000001 0.000002 -0.000180 -0.004589 0.021768 0.007144 17 C -0.000000 0.000003 0.000108 0.005389 0.018527 0.007012 18 C -0.000010 0.000044 -0.000044 -0.010780 0.223864 -0.029044 19 H -0.000000 -0.000000 0.000000 -0.000061 -0.007870 0.002936 20 H -0.000000 0.000000 -0.000000 -0.000019 0.000033 -0.000029 21 H 0.000000 -0.000000 0.000000 0.000003 0.000179 -0.000041 22 H -0.000000 0.000000 -0.000001 0.000000 -0.000462 0.000763 23 H -0.000010 -0.000001 0.000001 -0.000754 -0.007468 0.000075 24 C 0.007426 0.002168 0.019066 -0.086071 -0.537847 0.281919 25 C 0.001490 0.001240 -0.039406 0.523089 0.231602 -0.079365 26 C 0.014541 -0.046352 0.409204 -0.189949 0.027256 -0.016088 27 C -0.061008 0.420800 -0.068646 0.037186 0.051465 -0.016470 28 C 0.403685 -0.056373 0.016743 -0.031885 -0.056665 0.070842 29 C -0.036548 0.015740 -0.005576 0.050032 0.278517 -0.073437 30 H -0.003777 -0.000436 0.000111 0.000226 0.027196 0.001067 31 H 0.588141 -0.005771 -0.000391 0.000109 0.000674 -0.000522 32 H -0.005771 0.590023 -0.005492 -0.000471 0.000035 0.000008 33 H -0.000391 -0.005492 0.587920 -0.003468 0.000206 -0.000013 34 H 0.000109 -0.000471 -0.003468 0.562861 0.000413 -0.000396 35 C 0.000674 0.000035 0.000206 0.000413 6.315384 -0.178995 36 C -0.000522 0.000008 -0.000013 -0.000396 -0.178995 6.009040 37 H 0.000000 0.000000 0.000000 0.000004 -0.062517 0.408126 38 H -0.000027 -0.000000 -0.000001 -0.000034 -0.127921 0.489888 39 H 0.000001 -0.000000 0.000000 0.000002 -0.000716 0.359298 40 H 0.000005 0.000000 -0.000000 -0.000024 0.424965 -0.081670 37 38 39 40 1 P 0.037851 -0.056065 -0.011022 -0.046893 2 C 0.006951 -0.002805 0.014837 0.115497 3 C -0.001885 -0.000819 -0.001620 -0.030475 4 C -0.000708 -0.000343 -0.000283 -0.024227 5 C -0.000252 0.000267 -0.000239 -0.003020 6 C 0.000090 -0.000271 0.000389 0.003117 7 C -0.001798 0.003243 -0.001280 -0.004651 8 H 0.000001 0.000002 -0.000002 0.000061 9 H -0.000000 0.000000 -0.000000 -0.000001 10 H -0.000000 0.000000 -0.000000 -0.000001 11 H -0.000000 0.000000 -0.000000 0.000037 12 H -0.000232 0.000204 -0.000186 -0.000150 13 C -0.011711 0.018853 -0.035547 -0.015752 14 C 0.000197 -0.009528 0.018080 0.015295 15 C -0.002640 -0.008601 0.043673 0.004751 16 C -0.000767 0.000714 0.002287 -0.000295 17 C 0.001847 -0.000004 -0.007060 -0.003465 18 C -0.000975 0.001170 0.006840 -0.002820 19 H 0.000007 0.000004 -0.000074 -0.000339 20 H 0.000000 0.000000 -0.000007 -0.000001 21 H -0.000000 -0.000000 0.000004 0.000000 22 H -0.000003 0.000013 -0.000069 -0.000001 23 H 0.000080 0.000850 -0.003179 -0.000283 24 C -0.011276 0.062250 -0.034127 -0.062367 25 C 0.000058 -0.001332 0.004526 0.005819 26 C -0.000666 0.006942 -0.001380 0.001574 27 C 0.000284 -0.004274 0.000855 0.000032 28 C -0.000690 -0.005713 -0.002174 0.001427 29 C 0.001234 -0.019215 0.011599 0.013778 30 H 0.000213 -0.001703 0.000105 -0.000337 31 H 0.000000 -0.000027 0.000001 0.000005 32 H 0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000001 0.000000 -0.000000 34 H 0.000004 -0.000034 0.000002 -0.000024 35 C -0.062517 -0.127921 -0.000716 0.424965 36 C 0.408126 0.489888 0.359298 -0.081670 37 H 0.603735 -0.049552 -0.022755 -0.008009 38 H -0.049552 0.641231 -0.045680 -0.001828 39 H -0.022755 -0.045680 0.571406 0.006921 40 H -0.008009 -0.001828 0.006921 0.597846 Mulliken charges: 1 1 P 1.580751 2 C 0.179855 3 C -0.161338 4 C -0.318369 5 C -0.033894 6 C -0.183480 7 C -0.298998 8 H 0.136386 9 H 0.086465 10 H 0.087287 11 H 0.087960 12 H 0.142893 13 C 1.100313 14 C -0.562629 15 C -0.318082 16 C -0.082810 17 C -0.297355 18 C -0.544892 19 H 0.132491 20 H 0.085720 21 H 0.086126 22 H 0.086583 23 H 0.127155 24 C 0.928693 25 C -0.511237 26 C -0.276740 27 C -0.072092 28 C -0.384529 29 C -0.431028 30 H 0.136136 31 H 0.087237 32 H 0.086349 33 H 0.086314 34 H 0.129302 35 C -0.598208 36 C -0.746241 37 H 0.115758 38 H 0.110087 39 H 0.126575 40 H 0.095484 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.580751 2 C 0.179855 3 C -0.018445 4 C -0.230409 5 C 0.053392 6 C -0.097014 7 C -0.162612 13 C 1.100313 14 C -0.435474 15 C -0.231499 16 C 0.003316 17 C -0.211635 18 C -0.412401 24 C 0.928693 25 C -0.381935 26 C -0.190426 27 C 0.014257 28 C -0.297292 29 C -0.294892 35 C -0.502724 36 C -0.393821 Electronic spatial extent (au): = 6216.9412 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2294 Y= 0.4291 Z= -2.6381 Tot= 2.6826 Quadrupole moment (field-independent basis, Debye-Ang): XX= -121.4395 YY= -123.9336 ZZ= -135.3628 XY= -2.3497 XZ= 1.4483 YZ= 2.0968 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4725 YY= 2.9784 ZZ= -8.4508 XY= -2.3497 XZ= 1.4483 YZ= 2.0968 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.4182 YYY= 11.5815 ZZZ= -18.4344 XYY= -23.0339 XXY= -20.9633 XXZ= -18.5885 XZZ= 5.1441 YZZ= 14.7785 YYZ= -18.2933 XYZ= -10.0389 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3431.9274 YYYY= -3315.0775 ZZZZ= -1602.6225 XXXY= 12.5193 XXXZ= -24.6065 YYYX= -66.0439 YYYZ= 95.3565 ZZZX= 20.0079 ZZZY= -16.4831 XXYY= -1173.1627 XXZZ= -873.8665 YYZZ= -818.6040 XXYZ= -28.4708 YYXZ= 55.1865 ZZXY= -7.9845 N-N= 1.713708621843D+03 E-N=-6.033536737404D+03 KE= 1.111109449273D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.090861 106.091836 2 O -10.191330 15.952729 3 O -10.188201 15.952069 4 O -10.185696 15.951653 5 O -10.185498 15.951534 6 O -10.184377 15.952001 7 O -10.183821 15.952075 8 O -10.183320 15.950731 9 O -10.183204 15.953262 10 O -10.182948 15.950888 11 O -10.182881 15.950955 12 O -10.182720 15.950253 13 O -10.182129 15.954889 14 O -10.181736 15.954197 15 O -10.181585 15.953657 16 O -10.181053 15.953752 17 O -10.180634 15.951361 18 O -10.179878 15.951364 19 O -10.179311 15.955548 20 O -10.142247 15.956350 21 O -10.114312 15.956597 22 O -6.581463 15.622715 23 O -4.743590 14.780837 24 O -4.742301 14.785210 25 O -4.740605 14.786157 26 O -0.874449 1.481854 27 O -0.866986 1.497831 28 O -0.864542 1.497596 29 O -0.792403 1.592780 30 O -0.760295 1.599094 31 O -0.758907 1.615305 32 O -0.756808 1.616209 33 O -0.755560 1.638272 34 O -0.751722 1.654797 35 O -0.726845 1.501490 36 O -0.668533 1.620511 37 O -0.622260 1.444429 38 O -0.616368 1.476530 39 O -0.615304 1.481016 40 O -0.609480 1.530917 41 O -0.604353 1.528033 42 O -0.594176 1.517449 43 O -0.549146 1.237734 44 O -0.531197 1.017871 45 O -0.527585 1.015660 46 O -0.503593 1.339997 47 O -0.469681 1.434951 48 O -0.466398 1.421137 49 O -0.464481 1.446930 50 O -0.460679 1.430003 51 O -0.459227 1.361817 52 O -0.452661 1.309903 53 O -0.435635 1.238985 54 O -0.433238 1.236929 55 O -0.431186 1.231476 56 O -0.430548 1.242406 57 O -0.418064 1.290155 58 O -0.410776 1.307082 59 O -0.384515 1.121718 60 O -0.383197 0.980806 61 O -0.377922 1.154563 62 O -0.376885 1.152748 63 O -0.375750 0.995320 64 O -0.362200 1.363005 65 O -0.356508 1.408499 66 O -0.356170 1.395205 67 O -0.353237 1.395722 68 O -0.337742 1.552326 69 O -0.331565 1.606476 70 O -0.323865 1.374976 71 O -0.274801 1.129071 72 O -0.269536 1.114706 73 O -0.266955 1.135986 74 O -0.264540 1.149209 75 O -0.262589 1.162927 76 O -0.260237 1.180267 77 O -0.163042 1.201426 78 V -0.043101 1.251432 79 V -0.034430 1.296399 80 V -0.031580 1.240694 81 V -0.028125 1.235033 82 V -0.018840 1.277686 83 V -0.016017 1.292413 84 V -0.005363 0.305679 85 V 0.005117 0.297600 86 V 0.006709 0.288247 87 V 0.013054 0.261328 88 V 0.021940 0.280665 89 V 0.025668 0.273413 90 V 0.027505 0.288017 91 V 0.033994 0.280233 92 V 0.037017 0.274022 93 V 0.039351 0.303491 94 V 0.043646 0.337162 95 V 0.049197 0.306712 96 V 0.054448 0.303792 97 V 0.055703 0.322145 98 V 0.057435 0.271944 99 V 0.066135 0.352818 100 V 0.068930 0.431539 101 V 0.072559 0.330611 102 V 0.073239 0.628293 103 V 0.079196 0.539567 104 V 0.083013 0.371396 105 V 0.084192 0.651698 106 V 0.090070 0.794856 107 V 0.090851 0.536339 108 V 0.098123 0.694796 109 V 0.102201 0.472185 110 V 0.102463 0.498871 111 V 0.105559 0.547629 112 V 0.110095 0.656469 113 V 0.111083 0.441732 114 V 0.113817 0.491140 115 V 0.116138 0.858592 116 V 0.118475 0.670390 117 V 0.120854 0.591850 118 V 0.125454 0.571438 119 V 0.125776 0.901873 120 V 0.131993 0.705293 121 V 0.137403 0.859589 122 V 0.139054 0.561050 123 V 0.140202 0.475064 124 V 0.143271 0.569349 125 V 0.145419 0.648626 126 V 0.150869 0.711820 127 V 0.153243 0.433894 128 V 0.154003 0.591874 129 V 0.158476 0.512248 130 V 0.162721 0.723272 131 V 0.164273 0.682169 132 V 0.166913 0.646795 133 V 0.167986 0.505409 134 V 0.168833 0.621120 135 V 0.172075 0.683627 136 V 0.175506 0.711152 137 V 0.178992 0.621442 138 V 0.181984 0.653666 139 V 0.184625 0.554262 140 V 0.187889 0.633402 141 V 0.189153 0.564187 142 V 0.192508 0.620021 143 V 0.195441 0.801412 144 V 0.196607 0.566303 145 V 0.201323 0.616257 146 V 0.204381 0.739990 147 V 0.205180 0.674029 148 V 0.206386 0.892669 149 V 0.210553 0.755835 150 V 0.210958 0.692472 151 V 0.214689 0.690249 152 V 0.216868 0.627173 153 V 0.218455 0.695999 154 V 0.220505 0.709515 155 V 0.225040 0.652836 156 V 0.227721 0.764734 157 V 0.230789 0.749037 158 V 0.233097 0.695754 159 V 0.234351 0.590724 160 V 0.237741 0.769763 161 V 0.245200 0.752744 162 V 0.246549 0.875367 163 V 0.248146 0.701442 164 V 0.250665 0.752024 165 V 0.252183 0.789600 166 V 0.257338 0.798736 167 V 0.259553 0.780248 168 V 0.263415 0.618281 169 V 0.265637 0.835960 170 V 0.270150 0.640230 171 V 0.271635 0.880252 172 V 0.274523 0.762470 173 V 0.275985 0.763409 174 V 0.276682 0.833488 175 V 0.277776 0.750226 176 V 0.282877 0.845377 177 V 0.289869 0.843125 178 V 0.291021 0.814242 179 V 0.293475 0.988063 180 V 0.295096 0.951868 181 V 0.299854 0.753539 182 V 0.304232 0.914905 183 V 0.308855 0.939942 184 V 0.312224 1.065815 185 V 0.314148 1.040561 186 V 0.317665 1.147740 187 V 0.321554 1.082362 188 V 0.326322 1.206119 189 V 0.332500 1.152691 190 V 0.335338 1.029161 191 V 0.336384 1.117758 192 V 0.339532 1.034955 193 V 0.343766 1.150803 194 V 0.353414 1.303644 195 V 0.357318 1.056886 196 V 0.364795 1.190047 197 V 0.373448 1.102653 198 V 0.378027 1.422953 199 V 0.390842 1.301299 200 V 0.395295 1.444370 201 V 0.402038 1.108057 202 V 0.410331 1.417503 203 V 0.425140 1.405591 204 V 0.436645 1.341422 205 V 0.447576 1.110843 206 V 0.457888 1.330676 207 V 0.463296 1.275825 208 V 0.471458 1.353920 209 V 0.480593 1.390943 210 V 0.489911 1.349899 211 V 0.492302 1.188172 212 V 0.494933 1.281077 213 V 0.500610 1.338306 214 V 0.506597 1.811730 215 V 0.508078 1.503180 216 V 0.510823 1.575834 217 V 0.513660 1.479991 218 V 0.516198 1.532664 219 V 0.518468 1.558511 220 V 0.519937 1.498620 221 V 0.528274 1.422514 222 V 0.531380 1.401050 223 V 0.535570 1.519111 224 V 0.544159 1.482771 225 V 0.552061 1.468455 226 V 0.554545 1.584645 227 V 0.558456 1.542281 228 V 0.561438 1.503351 229 V 0.567838 1.603238 230 V 0.569486 1.544916 231 V 0.570818 1.551692 232 V 0.583740 1.512126 233 V 0.586274 1.588108 234 V 0.588046 1.516350 235 V 0.591274 1.625559 236 V 0.600027 1.450679 237 V 0.608155 1.505360 238 V 0.609656 1.684919 239 V 0.614872 1.598635 240 V 0.625082 1.643946 241 V 0.625577 1.649386 242 V 0.627950 1.601789 243 V 0.635262 1.670373 244 V 0.638088 1.621992 245 V 0.643468 1.647461 246 V 0.645188 1.659005 247 V 0.646218 1.455551 248 V 0.651574 1.614958 249 V 0.652400 1.482597 250 V 0.653579 1.586392 251 V 0.656350 1.691730 252 V 0.664115 1.753312 253 V 0.664747 1.648753 254 V 0.671875 1.628464 255 V 0.674534 1.630198 256 V 0.677403 1.650219 257 V 0.681975 1.731527 258 V 0.685181 1.677798 259 V 0.686249 1.674677 260 V 0.690466 1.734070 261 V 0.691030 1.641792 262 V 0.698085 1.549295 263 V 0.701652 1.734800 264 V 0.707573 1.776735 265 V 0.710464 1.754062 266 V 0.715418 1.642233 267 V 0.717266 1.835529 268 V 0.723384 1.835413 269 V 0.726373 1.763338 270 V 0.728895 1.721469 271 V 0.738307 1.760978 272 V 0.744204 1.842874 273 V 0.745951 1.788479 274 V 0.751781 1.920387 275 V 0.756373 1.685055 276 V 0.758753 1.809348 277 V 0.764009 1.720136 278 V 0.767891 1.769534 279 V 0.770474 1.773940 280 V 0.773159 1.793110 281 V 0.776215 1.795812 282 V 0.780314 1.909244 283 V 0.782969 1.718303 284 V 0.787929 1.882133 285 V 0.791228 1.794465 286 V 0.794906 1.835301 287 V 0.799617 1.783503 288 V 0.799761 1.918395 289 V 0.806172 1.704289 290 V 0.809120 1.840220 291 V 0.810451 1.809904 292 V 0.816697 1.760415 293 V 0.818321 1.800111 294 V 0.820700 1.765469 295 V 0.822397 1.863571 296 V 0.824910 1.657075 297 V 0.830869 1.764494 298 V 0.834510 1.720881 299 V 0.837042 1.921419 300 V 0.840021 1.782847 301 V 0.841741 1.819293 302 V 0.843046 1.759898 303 V 0.851650 1.741941 304 V 0.855653 2.065539 305 V 0.861586 1.744082 306 V 0.872207 1.916486 307 V 0.876648 1.991352 308 V 0.884752 2.053899 309 V 0.895799 1.857756 310 V 0.903344 1.834389 311 V 0.918065 1.857179 312 V 0.920929 1.797108 313 V 0.929593 1.712368 314 V 0.938539 1.845546 315 V 0.946850 1.837938 316 V 0.951769 1.730982 317 V 0.959494 1.815713 318 V 0.962837 1.880927 319 V 0.973957 1.893699 320 V 0.977050 1.761914 321 V 0.981686 1.908991 322 V 0.988308 1.711274 323 V 0.994835 1.853388 324 V 1.002951 1.735004 325 V 1.009041 1.826758 326 V 1.016747 1.905231 327 V 1.028154 1.880743 328 V 1.038466 1.855686 329 V 1.050894 1.894831 330 V 1.061929 1.866434 331 V 1.075263 1.863672 332 V 1.084783 1.864530 333 V 1.087354 2.060052 334 V 1.102191 1.832911 335 V 1.123873 1.810730 336 V 1.137579 1.808097 337 V 1.144569 1.785388 338 V 1.153022 1.841406 339 V 1.162460 1.841689 340 V 1.167466 1.867856 341 V 1.175453 1.865662 342 V 1.176558 1.880328 343 V 1.193069 1.942707 344 V 1.198846 1.980081 345 V 1.202191 2.004893 346 V 1.205373 1.957090 347 V 1.220206 2.071977 348 V 1.229076 2.047215 349 V 1.231813 2.195537 350 V 1.236767 2.113027 351 V 1.247933 2.148683 352 V 1.253883 2.136126 353 V 1.260357 2.240237 354 V 1.263627 2.167173 355 V 1.269383 2.183560 356 V 1.277123 2.198135 357 V 1.284228 2.264102 358 V 1.298851 2.249454 359 V 1.303637 2.243716 360 V 1.316885 2.318648 361 V 1.322530 2.382037 362 V 1.330472 2.397614 363 V 1.331624 2.517955 364 V 1.338317 2.462960 365 V 1.339460 2.481921 366 V 1.347868 2.297537 367 V 1.353006 2.381136 368 V 1.355765 2.510993 369 V 1.362880 2.313574 370 V 1.363380 2.457629 371 V 1.368168 2.388264 372 V 1.369815 2.497646 373 V 1.372727 2.372013 374 V 1.377698 2.501639 375 V 1.380938 2.374709 376 V 1.388825 2.417585 377 V 1.395203 2.489945 378 V 1.406433 2.628629 379 V 1.408836 2.512978 380 V 1.420000 2.504348 381 V 1.437604 2.501961 382 V 1.444938 2.567970 383 V 1.460682 2.485384 384 V 1.469353 2.463265 385 V 1.480759 2.520589 386 V 1.494350 2.552469 387 V 1.496787 2.514473 388 V 1.506836 2.538694 389 V 1.526182 2.347989 390 V 1.546626 2.622419 391 V 1.551561 2.601385 392 V 1.557575 2.717801 393 V 1.561433 2.626745 394 V 1.569695 2.709753 395 V 1.574775 2.787466 396 V 1.576190 2.646309 397 V 1.584686 2.563876 398 V 1.589439 2.700330 399 V 1.592812 2.679266 400 V 1.600508 2.663282 401 V 1.609874 2.529437 402 V 1.613708 2.553223 403 V 1.627892 2.761860 404 V 1.634968 2.652492 405 V 1.654654 2.565971 406 V 1.659439 2.559711 407 V 1.666645 2.630375 408 V 1.676954 2.468580 409 V 1.678654 2.409986 410 V 1.684164 2.635930 411 V 1.699164 2.860430 412 V 1.733293 2.898080 413 V 1.741097 3.146565 414 V 1.758492 3.057642 415 V 1.773273 3.011764 416 V 1.788117 3.001722 417 V 1.797878 2.744134 418 V 1.807071 2.670789 419 V 1.808286 2.700339 420 V 1.818656 2.693197 421 V 1.837141 2.805609 422 V 1.869661 2.824034 423 V 1.893634 2.789433 424 V 1.914972 2.735515 425 V 1.920453 2.853515 426 V 1.933673 2.793184 427 V 1.958764 2.907469 428 V 1.978090 2.794254 429 V 1.986214 2.795910 430 V 2.006975 2.875056 431 V 2.015410 2.898342 432 V 2.020745 2.722438 433 V 2.074457 3.545751 434 V 2.088612 3.170405 435 V 2.108639 3.282101 436 V 2.114275 3.216208 437 V 2.147848 3.369360 438 V 2.156222 3.346499 439 V 2.168010 3.217113 440 V 2.195713 4.059877 441 V 2.215587 3.838750 442 V 2.235696 4.001955 443 V 2.245704 4.056288 444 V 2.257941 4.020048 445 V 2.266440 4.202282 446 V 2.284081 4.251118 447 V 2.307463 4.213858 448 V 2.316378 3.930158 449 V 2.328612 3.780245 450 V 2.337450 3.726275 451 V 2.349530 4.082093 452 V 2.361220 4.223555 453 V 2.366548 4.424862 454 V 2.373485 4.345862 455 V 2.375658 4.213527 456 V 2.384651 4.128454 457 V 2.415478 4.171220 458 V 2.440544 4.225385 459 V 2.453299 4.129053 460 V 2.481292 4.049664 461 V 2.504842 4.101411 462 V 2.506974 4.519085 463 V 2.539744 4.662974 464 V 2.554521 4.507167 465 V 2.575904 4.257900 466 V 2.582136 4.100081 467 V 2.614416 4.004373 468 V 2.634128 4.041947 469 V 2.664848 3.631503 470 V 2.665665 3.614226 471 V 2.667079 3.630076 472 V 2.671063 4.157501 473 V 2.682329 4.116805 474 V 2.693752 4.485163 475 V 2.697131 4.405108 476 V 2.701920 5.806573 477 V 2.714874 5.781235 478 V 2.721661 4.347833 479 V 2.732406 5.934062 480 V 2.739031 4.344900 481 V 2.741573 4.366404 482 V 2.750374 4.171454 483 V 2.757377 4.320628 484 V 2.762995 4.192776 485 V 2.767942 4.188191 486 V 2.772462 4.215951 487 V 2.777685 4.175638 488 V 2.782849 4.221776 489 V 2.821791 4.736573 490 V 2.837952 5.353801 491 V 2.838977 5.985313 492 V 2.841853 5.934665 493 V 2.843368 5.789301 494 V 2.847175 6.146515 495 V 2.848637 5.851067 496 V 2.852699 5.951097 497 V 2.858400 5.193501 498 V 2.871394 5.176916 499 V 2.874535 5.115221 500 V 2.889009 4.856030 501 V 2.909167 5.902344 502 V 2.921849 5.299878 503 V 2.923687 5.931721 504 V 2.933993 5.478903 505 V 2.939798 5.872796 506 V 2.953832 5.645476 507 V 2.964224 5.500704 508 V 2.974088 5.184209 509 V 2.988971 5.289793 510 V 2.994231 5.220639 511 V 3.001190 5.042185 512 V 3.023193 5.554442 513 V 3.038636 5.347155 514 V 3.049483 5.314559 515 V 3.067438 5.412584 516 V 3.103538 5.648183 517 V 3.110922 5.555570 518 V 3.114561 5.817257 519 V 3.119624 6.160625 520 V 3.127466 5.296612 521 V 3.130575 5.408729 522 V 3.139376 5.276989 523 V 3.151624 5.213349 524 V 3.160386 5.305055 525 V 3.165644 5.356311 526 V 3.171765 5.259131 527 V 3.182636 5.299877 528 V 3.193352 5.159437 529 V 3.200767 5.319528 530 V 3.215904 5.194162 531 V 3.229602 5.477139 532 V 3.231827 5.246205 533 V 3.235916 5.164519 534 V 3.244255 5.611335 535 V 3.253196 5.372435 536 V 3.273965 5.220275 537 V 3.275315 5.291628 538 V 3.278687 5.321349 539 V 3.289727 5.378918 540 V 3.300318 5.201765 541 V 3.305276 5.253945 542 V 3.307792 5.270447 543 V 3.310048 5.114762 544 V 3.314419 5.260991 545 V 3.320068 5.219069 546 V 3.322673 5.535491 547 V 3.331741 5.085433 548 V 3.339288 5.397454 549 V 3.347450 5.336620 550 V 3.349786 5.662441 551 V 3.365885 5.643725 552 V 3.375154 5.372774 553 V 3.384107 5.924698 554 V 3.393000 5.986460 555 V 3.394646 6.110058 556 V 3.404997 5.718747 557 V 3.413943 6.117533 558 V 3.429267 5.813197 559 V 3.432474 5.728059 560 V 3.440831 6.008463 561 V 3.444648 5.810235 562 V 3.460862 5.513950 563 V 3.469191 5.572785 564 V 3.480597 5.770055 565 V 3.494432 5.594976 566 V 3.502221 5.690754 567 V 3.507132 5.733797 568 V 3.515471 6.093524 569 V 3.519251 5.786820 570 V 3.520558 5.598313 571 V 3.530371 5.721821 572 V 3.544880 6.082315 573 V 3.554158 6.031711 574 V 3.562506 6.098941 575 V 3.572533 5.578722 576 V 3.579944 5.755887 577 V 3.582760 5.502775 578 V 3.585126 5.482414 579 V 3.586070 5.457212 580 V 3.598885 5.414454 581 V 3.602002 5.558123 582 V 3.605841 5.872247 583 V 3.612918 5.409650 584 V 3.615960 5.544776 585 V 3.623214 5.738707 586 V 3.634719 5.680928 587 V 3.639792 5.658734 588 V 3.642282 6.173163 589 V 3.648300 5.747970 590 V 3.651143 6.176023 591 V 3.671377 5.660519 592 V 3.686477 5.848246 593 V 3.692851 5.849618 594 V 3.708934 5.994942 595 V 3.716559 5.974773 596 V 3.726513 6.166002 597 V 3.747476 6.027327 598 V 3.751408 5.809504 599 V 3.754143 6.168168 600 V 3.755750 6.140467 601 V 3.760116 6.055733 602 V 3.766753 6.126894 603 V 3.771363 5.802519 604 V 3.775784 5.920364 605 V 3.779682 5.973499 606 V 3.787324 6.029027 607 V 3.794823 5.939280 608 V 3.800336 6.027764 609 V 3.822503 6.162860 610 V 3.837744 6.103434 611 V 3.854312 6.069468 612 V 3.862687 6.075879 613 V 3.869571 6.015100 614 V 3.875443 6.049460 615 V 3.882194 5.972409 616 V 3.900060 6.137630 617 V 3.907563 6.176206 618 V 3.914782 6.197542 619 V 3.917599 6.186584 620 V 3.928319 6.299650 621 V 3.932161 6.211092 622 V 3.944775 6.266704 623 V 3.951994 6.237179 624 V 3.956751 6.383989 625 V 3.960923 5.910102 626 V 3.965624 6.110779 627 V 3.969074 6.048963 628 V 3.978994 6.152570 629 V 3.989472 5.961750 630 V 3.990449 5.947057 631 V 3.999605 5.861709 632 V 4.014339 6.033818 633 V 4.049491 6.222986 634 V 4.061782 6.349013 635 V 4.068571 6.197166 636 V 4.138189 6.300949 637 V 4.201392 6.192570 638 V 4.232164 6.237202 639 V 4.244223 6.229894 640 V 4.287243 6.369067 641 V 4.452378 6.590887 642 V 4.469290 6.800553 643 V 4.483763 6.706173 644 V 4.492720 6.766456 645 V 4.527055 6.795279 646 V 4.534061 6.828085 647 V 4.535324 6.853260 648 V 4.636309 7.039011 649 V 4.652391 7.051254 650 V 4.653199 7.056303 651 V 4.795584 7.626222 652 V 4.815801 7.654810 653 V 4.822258 7.659659 654 V 4.834689 7.675595 655 V 4.839460 7.689730 656 V 4.844097 7.698562 657 V 5.278478 8.300521 658 V 5.280458 8.309551 659 V 5.288276 8.332224 660 V 7.660819 26.696822 661 V 14.428699 44.645688 662 V 14.492078 44.698005 663 V 14.544325 44.736725 664 V 23.670820 60.274753 665 V 23.694203 60.282243 666 V 23.699076 60.286546 667 V 23.896841 60.281975 668 V 23.995138 60.349739 669 V 23.996245 60.352344 670 V 24.000563 60.352435 671 V 24.004834 60.356224 672 V 24.006293 60.356019 673 V 24.010008 60.357207 674 V 24.051398 60.402605 675 V 24.067507 60.423652 676 V 24.073031 60.421965 677 V 24.086798 60.425639 678 V 24.092343 60.429435 679 V 24.099030 60.433986 680 V 24.112735 60.433842 681 V 24.121556 60.378214 682 V 24.128104 60.380870 683 V 24.133372 60.389409 684 V 163.886227 422.217225 Total kinetic energy from orbitals= 1.111109449273D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C20H19P triethylphosphonium ylide Storage needed: 1429692 in NPA, 1902586 in NBO (********** available) GSVD: LWork= 246241 too small for GESVD, short by 207695 words or 207695 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.10030 2 P 1 S Cor( 2S) 1.99788 -7.33435 3 P 1 S Val( 3S) 0.97089 -0.31376 4 P 1 S Ryd( 4S) 0.00166 1.10652 5 P 1 S Ryd( 5S) 0.00004 5.43466 6 P 1 S Ryd( 6S) 0.00002 9.08853 7 P 1 S Ryd( 7S) 0.00000 156.94356 8 P 1 px Cor( 2p) 1.99972 -4.73213 9 P 1 px Val( 3p) 0.74229 -0.04790 10 P 1 px Ryd( 5p) 0.00539 0.71715 11 P 1 px Ryd( 6p) 0.00102 2.45603 12 P 1 px Ryd( 4p) 0.00013 0.63099 13 P 1 px Ryd( 7p) 0.00001 12.27141 14 P 1 py Cor( 2p) 1.99978 -4.73139 15 P 1 py Val( 3p) 0.82934 -0.05331 16 P 1 py Ryd( 4p) 0.00860 0.73782 17 P 1 py Ryd( 6p) 0.00092 2.23627 18 P 1 py Ryd( 5p) 0.00015 0.76032 19 P 1 py Ryd( 7p) 0.00001 12.48511 20 P 1 pz Cor( 2p) 1.99966 -4.72756 21 P 1 pz Val( 3p) 0.80213 -0.03450 22 P 1 pz Ryd( 5p) 0.00592 0.76602 23 P 1 pz Ryd( 6p) 0.00120 2.29354 24 P 1 pz Ryd( 4p) 0.00010 0.68066 25 P 1 pz Ryd( 7p) 0.00001 12.38044 26 P 1 dxy Ryd( 3d) 0.00944 1.06734 27 P 1 dxy Ryd( 4d) 0.00006 2.47216 28 P 1 dxz Ryd( 3d) 0.00938 1.07566 29 P 1 dxz Ryd( 4d) 0.00009 2.67115 30 P 1 dyz Ryd( 3d) 0.02204 1.06393 31 P 1 dyz Ryd( 4d) 0.00008 2.64760 32 P 1 dx2y2 Ryd( 3d) 0.00825 1.14561 33 P 1 dx2y2 Ryd( 4d) 0.00007 2.57693 34 P 1 dz2 Ryd( 3d) 0.00862 1.21487 35 P 1 dz2 Ryd( 4d) 0.00018 2.47697 36 C 2 S Cor( 1S) 1.99892 -10.04863 37 C 2 S Val( 2S) 0.97907 -0.21239 38 C 2 S Ryd( 4S) 0.00383 1.22048 39 C 2 S Ryd( 3S) 0.00005 0.89793 40 C 2 S Ryd( 5S) 0.00001 22.72360 41 C 2 px Val( 2p) 1.17497 -0.14089 42 C 2 px Ryd( 4p) 0.00997 1.07965 43 C 2 px Ryd( 3p) 0.00130 0.51103 44 C 2 px Ryd( 5p) 0.00014 3.52920 45 C 2 py Val( 2p) 1.08434 -0.10965 46 C 2 py Ryd( 4p) 0.00292 0.72829 47 C 2 py Ryd( 3p) 0.00122 0.55978 48 C 2 py Ryd( 5p) 0.00009 3.27980 49 C 2 pz Val( 2p) 1.09653 -0.10719 50 C 2 pz Ryd( 4p) 0.00450 0.80043 51 C 2 pz Ryd( 3p) 0.00141 0.52987 52 C 2 pz Ryd( 5p) 0.00009 3.38783 53 C 2 dxy Ryd( 3d) 0.00063 1.61867 54 C 2 dxy Ryd( 4d) 0.00028 3.57792 55 C 2 dxz Ryd( 3d) 0.00092 1.79938 56 C 2 dxz Ryd( 4d) 0.00034 3.63426 57 C 2 dyz Ryd( 3d) 0.00115 1.98831 58 C 2 dyz Ryd( 4d) 0.00022 3.49410 59 C 2 dx2y2 Ryd( 3d) 0.00145 1.65418 60 C 2 dx2y2 Ryd( 4d) 0.00040 3.56661 61 C 2 dz2 Ryd( 3d) 0.00061 1.45563 62 C 2 dz2 Ryd( 4d) 0.00030 3.45411 63 C 3 S Cor( 1S) 1.99904 -10.03061 64 C 3 S Val( 2S) 0.94478 -0.16368 65 C 3 S Ryd( 4S) 0.00163 1.22780 66 C 3 S Ryd( 3S) 0.00002 0.78406 67 C 3 S Ryd( 5S) 0.00001 21.88527 68 C 3 px Val( 2p) 1.06787 -0.05973 69 C 3 px Ryd( 4p) 0.00408 1.02358 70 C 3 px Ryd( 3p) 0.00021 0.63715 71 C 3 px Ryd( 5p) 0.00016 3.41233 72 C 3 py Val( 2p) 1.04915 -0.09052 73 C 3 py Ryd( 4p) 0.00359 0.75914 74 C 3 py Ryd( 3p) 0.00026 0.44843 75 C 3 py Ryd( 5p) 0.00007 3.12493 76 C 3 pz Val( 2p) 1.09913 -0.08166 77 C 3 pz Ryd( 4p) 0.00514 0.91479 78 C 3 pz Ryd( 3p) 0.00029 0.47680 79 C 3 pz Ryd( 5p) 0.00005 3.25544 80 C 3 dxy Ryd( 3d) 0.00058 1.85069 81 C 3 dxy Ryd( 4d) 0.00035 3.29675 82 C 3 dxz Ryd( 3d) 0.00066 1.86445 83 C 3 dxz Ryd( 4d) 0.00031 3.34753 84 C 3 dyz Ryd( 3d) 0.00105 1.74505 85 C 3 dyz Ryd( 4d) 0.00021 3.30526 86 C 3 dx2y2 Ryd( 3d) 0.00077 2.06079 87 C 3 dx2y2 Ryd( 4d) 0.00031 3.37501 88 C 3 dz2 Ryd( 3d) 0.00047 1.68446 89 C 3 dz2 Ryd( 4d) 0.00026 3.12943 90 C 4 S Cor( 1S) 1.99914 -10.03528 91 C 4 S Val( 2S) 0.94985 -0.17159 92 C 4 S Ryd( 4S) 0.00105 1.48377 93 C 4 S Ryd( 3S) 0.00006 1.37523 94 C 4 S Ryd( 5S) 0.00001 20.58309 95 C 4 px Val( 2p) 1.10833 -0.06031 96 C 4 px Ryd( 4p) 0.00540 0.93340 97 C 4 px Ryd( 3p) 0.00031 0.49191 98 C 4 px Ryd( 5p) 0.00013 3.33899 99 C 4 py Val( 2p) 1.06380 -0.09149 100 C 4 py Ryd( 4p) 0.00349 0.76500 101 C 4 py Ryd( 3p) 0.00027 0.36666 102 C 4 py Ryd( 5p) 0.00005 3.04345 103 C 4 pz Val( 2p) 1.06011 -0.08047 104 C 4 pz Ryd( 4p) 0.00358 0.77008 105 C 4 pz Ryd( 3p) 0.00031 0.42445 106 C 4 pz Ryd( 5p) 0.00010 3.14515 107 C 4 dxy Ryd( 3d) 0.00051 1.74318 108 C 4 dxy Ryd( 4d) 0.00042 3.23346 109 C 4 dxz Ryd( 3d) 0.00066 2.13027 110 C 4 dxz Ryd( 4d) 0.00049 3.33895 111 C 4 dyz Ryd( 3d) 0.00107 1.87114 112 C 4 dyz Ryd( 4d) 0.00017 3.28043 113 C 4 dx2y2 Ryd( 3d) 0.00076 1.87414 114 C 4 dx2y2 Ryd( 4d) 0.00020 3.23031 115 C 4 dz2 Ryd( 3d) 0.00041 1.65002 116 C 4 dz2 Ryd( 4d) 0.00018 3.10697 117 C 5 S Cor( 1S) 1.99915 -10.03821 118 C 5 S Val( 2S) 0.95303 -0.17472 119 C 5 S Ryd( 3S) 0.00105 1.18230 120 C 5 S Ryd( 4S) 0.00008 3.63077 121 C 5 S Ryd( 5S) 0.00001 18.74030 122 C 5 px Val( 2p) 1.15497 -0.06530 123 C 5 px Ryd( 4p) 0.00639 1.06696 124 C 5 px Ryd( 3p) 0.00030 0.34400 125 C 5 px Ryd( 5p) 0.00005 3.40146 126 C 5 py Val( 2p) 1.01574 -0.09026 127 C 5 py Ryd( 4p) 0.00264 0.64613 128 C 5 py Ryd( 3p) 0.00036 0.42135 129 C 5 py Ryd( 5p) 0.00010 3.03894 130 C 5 pz Val( 2p) 1.04384 -0.08066 131 C 5 pz Ryd( 4p) 0.00353 0.72714 132 C 5 pz Ryd( 3p) 0.00041 0.43225 133 C 5 pz Ryd( 5p) 0.00011 3.15589 134 C 5 dxy Ryd( 3d) 0.00062 1.77466 135 C 5 dxy Ryd( 4d) 0.00018 3.14921 136 C 5 dxz Ryd( 3d) 0.00060 1.82411 137 C 5 dxz Ryd( 4d) 0.00038 3.24872 138 C 5 dyz Ryd( 3d) 0.00116 2.22189 139 C 5 dyz Ryd( 4d) 0.00020 3.30590 140 C 5 dx2y2 Ryd( 3d) 0.00057 1.75271 141 C 5 dx2y2 Ryd( 4d) 0.00048 3.23895 142 C 5 dz2 Ryd( 3d) 0.00038 1.67804 143 C 5 dz2 Ryd( 4d) 0.00025 3.10357 144 C 6 S Cor( 1S) 1.99914 -10.03610 145 C 6 S Val( 2S) 0.94889 -0.17214 146 C 6 S Ryd( 4S) 0.00109 1.43455 147 C 6 S Ryd( 3S) 0.00009 0.62293 148 C 6 S Ryd( 5S) 0.00001 21.34603 149 C 6 px Val( 2p) 1.06507 -0.05854 150 C 6 px Ryd( 4p) 0.00421 0.83352 151 C 6 px Ryd( 3p) 0.00030 0.60372 152 C 6 px Ryd( 5p) 0.00017 3.27634 153 C 6 py Val( 2p) 1.06238 -0.09171 154 C 6 py Ryd( 4p) 0.00348 0.75742 155 C 6 py Ryd( 3p) 0.00032 0.40374 156 C 6 py Ryd( 5p) 0.00005 3.00658 157 C 6 pz Val( 2p) 1.10392 -0.08351 158 C 6 pz Ryd( 4p) 0.00475 0.88943 159 C 6 pz Ryd( 3p) 0.00029 0.40538 160 C 6 pz Ryd( 5p) 0.00004 3.09784 161 C 6 dxy Ryd( 3d) 0.00060 1.98177 162 C 6 dxy Ryd( 4d) 0.00024 3.21878 163 C 6 dxz Ryd( 3d) 0.00064 1.91832 164 C 6 dxz Ryd( 4d) 0.00025 3.26441 165 C 6 dyz Ryd( 3d) 0.00097 1.77368 166 C 6 dyz Ryd( 4d) 0.00033 3.21818 167 C 6 dx2y2 Ryd( 3d) 0.00072 2.09216 168 C 6 dx2y2 Ryd( 4d) 0.00030 3.25012 169 C 6 dz2 Ryd( 3d) 0.00043 1.73700 170 C 6 dz2 Ryd( 4d) 0.00027 3.03344 171 C 7 S Cor( 1S) 1.99903 -10.03374 172 C 7 S Val( 2S) 0.93932 -0.16462 173 C 7 S Ryd( 4S) 0.00154 1.22588 174 C 7 S Ryd( 3S) 0.00004 0.82270 175 C 7 S Ryd( 5S) 0.00000 21.87317 176 C 7 px Val( 2p) 1.11489 -0.06556 177 C 7 px Ryd( 4p) 0.00485 1.16926 178 C 7 px Ryd( 3p) 0.00017 0.76230 179 C 7 px Ryd( 5p) 0.00012 3.40322 180 C 7 py Val( 2p) 1.05604 -0.09167 181 C 7 py Ryd( 4p) 0.00337 0.85021 182 C 7 py Ryd( 3p) 0.00035 0.52701 183 C 7 py Ryd( 5p) 0.00007 3.02918 184 C 7 pz Val( 2p) 1.05356 -0.08372 185 C 7 pz Ryd( 4p) 0.00327 0.88527 186 C 7 pz Ryd( 3p) 0.00032 0.57862 187 C 7 pz Ryd( 5p) 0.00011 3.11138 188 C 7 dxy Ryd( 3d) 0.00065 1.78478 189 C 7 dxy Ryd( 4d) 0.00035 3.23408 190 C 7 dxz Ryd( 3d) 0.00065 2.08997 191 C 7 dxz Ryd( 4d) 0.00046 3.33151 192 C 7 dyz Ryd( 3d) 0.00104 1.93853 193 C 7 dyz Ryd( 4d) 0.00014 3.32263 194 C 7 dx2y2 Ryd( 3d) 0.00069 2.00650 195 C 7 dx2y2 Ryd( 4d) 0.00019 3.24844 196 C 7 dz2 Ryd( 3d) 0.00045 1.74288 197 C 7 dz2 Ryd( 4d) 0.00017 3.11437 198 H 8 S Val( 1S) 0.78013 0.05669 199 H 8 S Ryd( 2S) 0.00147 0.73845 200 H 8 S Ryd( 3S) 0.00032 2.39271 201 H 8 px Ryd( 2p) 0.00015 2.72537 202 H 8 py Ryd( 2p) 0.00022 2.43105 203 H 8 pz Ryd( 2p) 0.00015 2.43794 204 H 9 S Val( 1S) 0.79130 0.04281 205 H 9 S Ryd( 2S) 0.00059 1.13761 206 H 9 S Ryd( 3S) 0.00015 1.94433 207 H 9 px Ryd( 2p) 0.00008 2.56084 208 H 9 py Ryd( 2p) 0.00026 2.30985 209 H 9 pz Ryd( 2p) 0.00032 2.51251 210 H 10 S Val( 1S) 0.79239 0.04160 211 H 10 S Ryd( 2S) 0.00047 1.07222 212 H 10 S Ryd( 3S) 0.00015 1.96444 213 H 10 px Ryd( 2p) 0.00038 2.82161 214 H 10 py Ryd( 2p) 0.00014 2.19368 215 H 10 pz Ryd( 2p) 0.00015 2.34218 216 H 11 S Val( 1S) 0.79073 0.04399 217 H 11 S Ryd( 2S) 0.00050 1.17957 218 H 11 S Ryd( 3S) 0.00017 1.90417 219 H 11 px Ryd( 2p) 0.00021 2.67983 220 H 11 py Ryd( 2p) 0.00026 2.31503 221 H 11 pz Ryd( 2p) 0.00019 2.37807 222 H 12 S Val( 1S) 0.76572 0.07017 223 H 12 S Ryd( 2S) 0.00136 1.37536 224 H 12 S Ryd( 3S) 0.00021 1.74397 225 H 12 px Ryd( 2p) 0.00009 2.58226 226 H 12 py Ryd( 2p) 0.00023 2.36807 227 H 12 pz Ryd( 2p) 0.00030 2.58422 228 C 13 S Cor( 1S) 1.99891 -10.04541 229 C 13 S Val( 2S) 0.98039 -0.21092 230 C 13 S Ryd( 4S) 0.00461 1.23173 231 C 13 S Ryd( 3S) 0.00179 0.76297 232 C 13 S Ryd( 5S) 0.00001 22.73809 233 C 13 px Val( 2p) 1.12228 -0.09678 234 C 13 px Ryd( 4p) 0.00588 1.00278 235 C 13 px Ryd( 3p) 0.00107 0.58172 236 C 13 px Ryd( 5p) 0.00015 3.66221 237 C 13 py Val( 2p) 1.14939 -0.12295 238 C 13 py Ryd( 4p) 0.00861 1.03034 239 C 13 py Ryd( 3p) 0.00109 0.46972 240 C 13 py Ryd( 5p) 0.00014 3.41942 241 C 13 pz Val( 2p) 1.08072 -0.12931 242 C 13 pz Ryd( 4p) 0.00400 0.73234 243 C 13 pz Ryd( 3p) 0.00113 0.40912 244 C 13 pz Ryd( 5p) 0.00005 3.10519 245 C 13 dxy Ryd( 3d) 0.00145 1.91039 246 C 13 dxy Ryd( 4d) 0.00055 3.60027 247 C 13 dxz Ryd( 3d) 0.00055 1.42506 248 C 13 dxz Ryd( 4d) 0.00030 3.47433 249 C 13 dyz Ryd( 3d) 0.00157 1.61571 250 C 13 dyz Ryd( 4d) 0.00018 3.60179 251 C 13 dx2y2 Ryd( 3d) 0.00077 1.87895 252 C 13 dx2y2 Ryd( 4d) 0.00042 3.71644 253 C 13 dz2 Ryd( 3d) 0.00097 1.50550 254 C 13 dz2 Ryd( 4d) 0.00014 3.50046 255 C 14 S Cor( 1S) 1.99904 -10.03305 256 C 14 S Val( 2S) 0.93882 -0.16447 257 C 14 S Ryd( 3S) 0.00161 1.20968 258 C 14 S Ryd( 4S) 0.00002 2.68265 259 C 14 S Ryd( 5S) 0.00001 20.06890 260 C 14 px Val( 2p) 1.09459 -0.06409 261 C 14 px Ryd( 4p) 0.00431 0.97746 262 C 14 px Ryd( 3p) 0.00021 0.49661 263 C 14 px Ryd( 5p) 0.00016 3.33906 264 C 14 py Val( 2p) 1.12378 -0.07323 265 C 14 py Ryd( 4p) 0.00507 1.12747 266 C 14 py Ryd( 3p) 0.00015 0.66197 267 C 14 py Ryd( 5p) 0.00008 3.29029 268 C 14 pz Val( 2p) 1.01712 -0.10424 269 C 14 pz Ryd( 4p) 0.00254 0.74117 270 C 14 pz Ryd( 3p) 0.00039 0.53778 271 C 14 pz Ryd( 5p) 0.00005 2.95242 272 C 14 dxy Ryd( 3d) 0.00073 2.13976 273 C 14 dxy Ryd( 4d) 0.00045 3.50636 274 C 14 dxz Ryd( 3d) 0.00040 1.71781 275 C 14 dxz Ryd( 4d) 0.00019 3.15414 276 C 14 dyz Ryd( 3d) 0.00093 1.74892 277 C 14 dyz Ryd( 4d) 0.00014 3.19556 278 C 14 dx2y2 Ryd( 3d) 0.00073 2.01744 279 C 14 dx2y2 Ryd( 4d) 0.00048 3.41066 280 C 14 dz2 Ryd( 3d) 0.00078 1.72720 281 C 14 dz2 Ryd( 4d) 0.00010 3.13235 282 C 15 S Cor( 1S) 1.99914 -10.03437 283 C 15 S Val( 2S) 0.94899 -0.17067 284 C 15 S Ryd( 4S) 0.00113 1.42769 285 C 15 S Ryd( 3S) 0.00006 1.07639 286 C 15 S Ryd( 5S) 0.00001 20.93954 287 C 15 px Val( 2p) 1.17170 -0.06104 288 C 15 px Ryd( 4p) 0.00713 1.12421 289 C 15 px Ryd( 3p) 0.00025 0.45577 290 C 15 px Ryd( 5p) 0.00007 3.31734 291 C 15 py Val( 2p) 1.05051 -0.06751 292 C 15 py Ryd( 4p) 0.00362 0.76151 293 C 15 py Ryd( 3p) 0.00032 0.56751 294 C 15 py Ryd( 5p) 0.00015 3.20703 295 C 15 pz Val( 2p) 1.00951 -0.10124 296 C 15 pz Ryd( 4p) 0.00183 0.59445 297 C 15 pz Ryd( 3p) 0.00034 0.40170 298 C 15 pz Ryd( 5p) 0.00006 2.87475 299 C 15 dxy Ryd( 3d) 0.00075 2.01302 300 C 15 dxy Ryd( 4d) 0.00027 3.33764 301 C 15 dxz Ryd( 3d) 0.00044 1.61022 302 C 15 dxz Ryd( 4d) 0.00010 2.97413 303 C 15 dyz Ryd( 3d) 0.00092 2.07208 304 C 15 dyz Ryd( 4d) 0.00016 3.20361 305 C 15 dx2y2 Ryd( 3d) 0.00058 2.09271 306 C 15 dx2y2 Ryd( 4d) 0.00069 3.41931 307 C 15 dz2 Ryd( 3d) 0.00070 1.67839 308 C 15 dz2 Ryd( 4d) 0.00015 3.07805 309 C 16 S Cor( 1S) 1.99915 -10.03569 310 C 16 S Val( 2S) 0.95196 -0.17210 311 C 16 S Ryd( 3S) 0.00104 1.19281 312 C 16 S Ryd( 4S) 0.00008 3.16011 313 C 16 S Ryd( 5S) 0.00001 19.21439 314 C 16 px Val( 2p) 1.09452 -0.05669 315 C 16 px Ryd( 4p) 0.00513 0.89987 316 C 16 px Ryd( 3p) 0.00037 0.48236 317 C 16 px Ryd( 5p) 0.00015 3.40464 318 C 16 py Val( 2p) 1.10530 -0.07098 319 C 16 py Ryd( 4p) 0.00504 0.92412 320 C 16 py Ryd( 3p) 0.00030 0.39350 321 C 16 py Ryd( 5p) 0.00008 3.27433 322 C 16 pz Val( 2p) 1.02106 -0.10247 323 C 16 pz Ryd( 4p) 0.00234 0.63721 324 C 16 pz Ryd( 3p) 0.00033 0.34231 325 C 16 pz Ryd( 5p) 0.00003 2.89730 326 C 16 dxy Ryd( 3d) 0.00065 2.14002 327 C 16 dxy Ryd( 4d) 0.00064 3.40048 328 C 16 dxz Ryd( 3d) 0.00034 1.65891 329 C 16 dxz Ryd( 4d) 0.00026 3.06236 330 C 16 dyz Ryd( 3d) 0.00084 1.71230 331 C 16 dyz Ryd( 4d) 0.00017 3.14223 332 C 16 dx2y2 Ryd( 3d) 0.00073 2.06797 333 C 16 dx2y2 Ryd( 4d) 0.00036 3.37118 334 C 16 dz2 Ryd( 3d) 0.00077 1.71801 335 C 16 dz2 Ryd( 4d) 0.00007 3.05760 336 C 17 S Cor( 1S) 1.99914 -10.03402 337 C 17 S Val( 2S) 0.94908 -0.17020 338 C 17 S Ryd( 4S) 0.00104 1.48898 339 C 17 S Ryd( 3S) 0.00006 1.04617 340 C 17 S Ryd( 5S) 0.00001 20.91572 341 C 17 px Val( 2p) 1.08687 -0.05588 342 C 17 px Ryd( 4p) 0.00478 0.88995 343 C 17 px Ryd( 3p) 0.00025 0.55194 344 C 17 px Ryd( 5p) 0.00016 3.35328 345 C 17 py Val( 2p) 1.11304 -0.06996 346 C 17 py Ryd( 4p) 0.00524 0.95665 347 C 17 py Ryd( 3p) 0.00023 0.43530 348 C 17 py Ryd( 5p) 0.00007 3.22474 349 C 17 pz Val( 2p) 1.03145 -0.10134 350 C 17 pz Ryd( 4p) 0.00240 0.65094 351 C 17 pz Ryd( 3p) 0.00032 0.36536 352 C 17 pz Ryd( 5p) 0.00003 2.89025 353 C 17 dxy Ryd( 3d) 0.00063 2.09522 354 C 17 dxy Ryd( 4d) 0.00058 3.42254 355 C 17 dxz Ryd( 3d) 0.00035 1.67285 356 C 17 dxz Ryd( 4d) 0.00023 3.09949 357 C 17 dyz Ryd( 3d) 0.00089 1.70261 358 C 17 dyz Ryd( 4d) 0.00016 3.17785 359 C 17 dx2y2 Ryd( 3d) 0.00075 2.10921 360 C 17 dx2y2 Ryd( 4d) 0.00040 3.41463 361 C 17 dz2 Ryd( 3d) 0.00079 1.70503 362 C 17 dz2 Ryd( 4d) 0.00007 3.09605 363 C 18 S Cor( 1S) 1.99904 -10.03217 364 C 18 S Val( 2S) 0.93888 -0.16217 365 C 18 S Ryd( 3S) 0.00136 1.32234 366 C 18 S Ryd( 4S) 0.00003 2.98348 367 C 18 S Ryd( 5S) 0.00001 19.70559 368 C 18 px Val( 2p) 1.18336 -0.06255 369 C 18 px Ryd( 4p) 0.00741 1.18983 370 C 18 px Ryd( 3p) 0.00009 0.62870 371 C 18 px Ryd( 5p) 0.00007 3.52281 372 C 18 py Val( 2p) 1.04656 -0.07131 373 C 18 py Ryd( 4p) 0.00300 0.89404 374 C 18 py Ryd( 3p) 0.00017 0.65070 375 C 18 py Ryd( 5p) 0.00015 3.26301 376 C 18 pz Val( 2p) 0.99191 -0.10036 377 C 18 pz Ryd( 4p) 0.00172 0.68322 378 C 18 pz Ryd( 3p) 0.00033 0.51986 379 C 18 pz Ryd( 5p) 0.00005 2.92522 380 C 18 dxy Ryd( 3d) 0.00066 2.04674 381 C 18 dxy Ryd( 4d) 0.00028 3.38661 382 C 18 dxz Ryd( 3d) 0.00042 1.63161 383 C 18 dxz Ryd( 4d) 0.00012 3.01114 384 C 18 dyz Ryd( 3d) 0.00089 2.01405 385 C 18 dyz Ryd( 4d) 0.00023 3.28159 386 C 18 dx2y2 Ryd( 3d) 0.00072 2.04594 387 C 18 dx2y2 Ryd( 4d) 0.00066 3.45729 388 C 18 dz2 Ryd( 3d) 0.00074 1.69304 389 C 18 dz2 Ryd( 4d) 0.00012 3.14169 390 H 19 S Val( 1S) 0.78248 0.05496 391 H 19 S Ryd( 2S) 0.00057 1.58356 392 H 19 S Ryd( 3S) 0.00018 1.65038 393 H 19 px Ryd( 2p) 0.00033 2.98608 394 H 19 py Ryd( 2p) 0.00009 2.44779 395 H 19 pz Ryd( 2p) 0.00017 2.09429 396 H 20 S Val( 1S) 0.79149 0.04454 397 H 20 S Ryd( 2S) 0.00050 1.16038 398 H 20 S Ryd( 3S) 0.00017 1.90364 399 H 20 px Ryd( 2p) 0.00013 2.63019 400 H 20 py Ryd( 2p) 0.00030 2.63620 401 H 20 pz Ryd( 2p) 0.00024 2.11883 402 H 21 S Val( 1S) 0.79246 0.04360 403 H 21 S Ryd( 2S) 0.00046 1.06391 404 H 21 S Ryd( 3S) 0.00016 1.96392 405 H 21 px Ryd( 2p) 0.00015 2.65031 406 H 21 py Ryd( 2p) 0.00028 2.60522 407 H 21 pz Ryd( 2p) 0.00024 2.11470 408 H 22 S Val( 1S) 0.79105 0.04392 409 H 22 S Ryd( 2S) 0.00055 1.13508 410 H 22 S Ryd( 3S) 0.00016 1.95537 411 H 22 px Ryd( 2p) 0.00040 2.89725 412 H 22 py Ryd( 2p) 0.00009 2.42948 413 H 22 pz Ryd( 2p) 0.00018 2.05560 414 H 23 S Val( 1S) 0.78382 0.05358 415 H 23 S Ryd( 2S) 0.00115 0.69112 416 H 23 S Ryd( 3S) 0.00026 2.39304 417 H 23 px Ryd( 2p) 0.00011 2.71005 418 H 23 py Ryd( 2p) 0.00023 2.73587 419 H 23 pz Ryd( 2p) 0.00020 2.14620 420 C 24 S Cor( 1S) 1.99892 -10.03742 421 C 24 S Val( 2S) 1.00279 -0.20938 422 C 24 S Ryd( 4S) 0.00674 1.23522 423 C 24 S Ryd( 3S) 0.00145 0.84260 424 C 24 S Ryd( 5S) 0.00002 22.65522 425 C 24 px Val( 2p) 1.07950 -0.12411 426 C 24 px Ryd( 4p) 0.00379 0.74799 427 C 24 px Ryd( 3p) 0.00192 0.34172 428 C 24 px Ryd( 5p) 0.00003 3.06182 429 C 24 py Val( 2p) 1.17899 -0.11986 430 C 24 py Ryd( 4p) 0.01102 1.11401 431 C 24 py Ryd( 3p) 0.00154 0.49601 432 C 24 py Ryd( 5p) 0.00016 3.48433 433 C 24 pz Val( 2p) 1.09091 -0.08355 434 C 24 pz Ryd( 4p) 0.00449 0.97928 435 C 24 pz Ryd( 3p) 0.00124 0.59651 436 C 24 pz Ryd( 5p) 0.00015 3.60898 437 C 24 dxy Ryd( 3d) 0.00110 1.42039 438 C 24 dxy Ryd( 4d) 0.00027 3.52005 439 C 24 dxz Ryd( 3d) 0.00061 1.51630 440 C 24 dxz Ryd( 4d) 0.00025 3.52529 441 C 24 dyz Ryd( 3d) 0.00106 2.02233 442 C 24 dyz Ryd( 4d) 0.00049 3.68323 443 C 24 dx2y2 Ryd( 3d) 0.00105 1.56457 444 C 24 dx2y2 Ryd( 4d) 0.00020 3.61889 445 C 24 dz2 Ryd( 3d) 0.00113 1.85312 446 C 24 dz2 Ryd( 4d) 0.00043 3.57516 447 C 25 S Cor( 1S) 1.99903 -10.03134 448 C 25 S Val( 2S) 0.94045 -0.16392 449 C 25 S Ryd( 3S) 0.00157 1.21859 450 C 25 S Ryd( 4S) 0.00003 1.71045 451 C 25 S Ryd( 5S) 0.00000 21.11089 452 C 25 px Val( 2p) 1.00196 -0.10601 453 C 25 px Ryd( 4p) 0.00165 0.69641 454 C 25 px Ryd( 3p) 0.00037 0.58665 455 C 25 px Ryd( 5p) 0.00007 2.90871 456 C 25 py Val( 2p) 1.13168 -0.06502 457 C 25 py Ryd( 4p) 0.00546 1.17841 458 C 25 py Ryd( 3p) 0.00017 0.72129 459 C 25 py Ryd( 5p) 0.00010 3.40235 460 C 25 pz Val( 2p) 1.10983 -0.07033 461 C 25 pz Ryd( 4p) 0.00509 0.96269 462 C 25 pz Ryd( 3p) 0.00023 0.48829 463 C 25 pz Ryd( 5p) 0.00011 3.28127 464 C 25 dxy Ryd( 3d) 0.00056 1.76761 465 C 25 dxy Ryd( 4d) 0.00016 3.11531 466 C 25 dxz Ryd( 3d) 0.00060 1.77860 467 C 25 dxz Ryd( 4d) 0.00018 3.16595 468 C 25 dyz Ryd( 3d) 0.00083 2.09288 469 C 25 dyz Ryd( 4d) 0.00056 3.51677 470 C 25 dx2y2 Ryd( 3d) 0.00086 1.78150 471 C 25 dx2y2 Ryd( 4d) 0.00020 3.24263 472 C 25 dz2 Ryd( 3d) 0.00067 1.93598 473 C 25 dz2 Ryd( 4d) 0.00027 3.35613 474 C 26 S Cor( 1S) 1.99914 -10.03469 475 C 26 S Val( 2S) 0.95001 -0.17135 476 C 26 S Ryd( 4S) 0.00111 1.44058 477 C 26 S Ryd( 3S) 0.00013 0.58961 478 C 26 S Ryd( 5S) 0.00001 21.41869 479 C 26 px Val( 2p) 1.02286 -0.10424 480 C 26 px Ryd( 4p) 0.00222 0.62289 481 C 26 px Ryd( 3p) 0.00038 0.39088 482 C 26 px Ryd( 5p) 0.00004 2.84187 483 C 26 py Val( 2p) 1.05980 -0.05966 484 C 26 py Ryd( 4p) 0.00407 0.79303 485 C 26 py Ryd( 3p) 0.00032 0.64128 486 C 26 py Ryd( 5p) 0.00017 3.27313 487 C 26 pz Val( 2p) 1.15088 -0.06707 488 C 26 pz Ryd( 4p) 0.00652 1.04515 489 C 26 pz Ryd( 3p) 0.00026 0.47401 490 C 26 pz Ryd( 5p) 0.00006 3.24566 491 C 26 dxy Ryd( 3d) 0.00056 1.78713 492 C 26 dxy Ryd( 4d) 0.00014 3.11089 493 C 26 dxz Ryd( 3d) 0.00055 1.59418 494 C 26 dxz Ryd( 4d) 0.00021 3.03709 495 C 26 dyz Ryd( 3d) 0.00078 2.07860 496 C 26 dyz Ryd( 4d) 0.00028 3.39550 497 C 26 dx2y2 Ryd( 3d) 0.00087 2.09143 498 C 26 dx2y2 Ryd( 4d) 0.00019 3.23656 499 C 26 dz2 Ryd( 3d) 0.00062 1.86159 500 C 26 dz2 Ryd( 4d) 0.00056 3.28556 501 C 27 S Cor( 1S) 1.99915 -10.03573 502 C 27 S Val( 2S) 0.95274 -0.17252 503 C 27 S Ryd( 3S) 0.00107 1.15502 504 C 27 S Ryd( 4S) 0.00014 2.00515 505 C 27 S Ryd( 5S) 0.00001 20.41955 506 C 27 px Val( 2p) 1.01618 -0.10462 507 C 27 px Ryd( 4p) 0.00222 0.61894 508 C 27 px Ryd( 3p) 0.00038 0.33683 509 C 27 px Ryd( 5p) 0.00003 2.87366 510 C 27 py Val( 2p) 1.13831 -0.06377 511 C 27 py Ryd( 4p) 0.00596 1.02425 512 C 27 py Ryd( 3p) 0.00028 0.38238 513 C 27 py Ryd( 5p) 0.00007 3.37180 514 C 27 pz Val( 2p) 1.06635 -0.06193 515 C 27 pz Ryd( 4p) 0.00436 0.80885 516 C 27 pz Ryd( 3p) 0.00037 0.50228 517 C 27 pz Ryd( 5p) 0.00017 3.33300 518 C 27 dxy Ryd( 3d) 0.00051 1.55634 519 C 27 dxy Ryd( 4d) 0.00023 3.05319 520 C 27 dxz Ryd( 3d) 0.00057 1.71364 521 C 27 dxz Ryd( 4d) 0.00015 3.11374 522 C 27 dyz Ryd( 3d) 0.00075 2.15394 523 C 27 dyz Ryd( 4d) 0.00051 3.41275 524 C 27 dx2y2 Ryd( 3d) 0.00077 1.67968 525 C 27 dx2y2 Ryd( 4d) 0.00019 3.14434 526 C 27 dz2 Ryd( 3d) 0.00074 2.14299 527 C 27 dz2 Ryd( 4d) 0.00042 3.35152 528 C 28 S Cor( 1S) 1.99914 -10.03332 529 C 28 S Val( 2S) 0.94993 -0.16954 530 C 28 S Ryd( 4S) 0.00104 1.50705 531 C 28 S Ryd( 3S) 0.00007 0.64135 532 C 28 S Ryd( 5S) 0.00001 21.30354 533 C 28 px Val( 2p) 1.00714 -0.10234 534 C 28 px Ryd( 4p) 0.00165 0.59338 535 C 28 px Ryd( 3p) 0.00028 0.37720 536 C 28 px Ryd( 5p) 0.00005 2.87252 537 C 28 py Val( 2p) 1.12335 -0.06011 538 C 28 py Ryd( 4p) 0.00585 0.99130 539 C 28 py Ryd( 3p) 0.00024 0.44329 540 C 28 py Ryd( 5p) 0.00010 3.33579 541 C 28 pz Val( 2p) 1.09868 -0.06231 542 C 28 pz Ryd( 4p) 0.00501 0.91123 543 C 28 pz Ryd( 3p) 0.00019 0.46521 544 C 28 pz Ryd( 5p) 0.00012 3.32261 545 C 28 dxy Ryd( 3d) 0.00061 1.73471 546 C 28 dxy Ryd( 4d) 0.00012 3.06433 547 C 28 dxz Ryd( 3d) 0.00063 1.81386 548 C 28 dxz Ryd( 4d) 0.00014 3.09578 549 C 28 dyz Ryd( 3d) 0.00062 2.13506 550 C 28 dyz Ryd( 4d) 0.00074 3.45027 551 C 28 dx2y2 Ryd( 3d) 0.00077 1.75009 552 C 28 dx2y2 Ryd( 4d) 0.00021 3.17769 553 C 28 dz2 Ryd( 3d) 0.00074 1.94986 554 C 28 dz2 Ryd( 4d) 0.00024 3.29164 555 C 29 S Cor( 1S) 1.99903 -10.02792 556 C 29 S Val( 2S) 0.94308 -0.16017 557 C 29 S Ryd( 3S) 0.00174 1.21935 558 C 29 S Ryd( 4S) 0.00004 2.20947 559 C 29 S Ryd( 5S) 0.00001 20.53795 560 C 29 px Val( 2p) 0.99413 -0.10012 561 C 29 px Ryd( 4p) 0.00241 0.70177 562 C 29 px Ryd( 3p) 0.00023 0.57486 563 C 29 px Ryd( 5p) 0.00004 2.85601 564 C 29 py Val( 2p) 1.06338 -0.06085 565 C 29 py Ryd( 4p) 0.00335 0.97891 566 C 29 py Ryd( 3p) 0.00018 0.70645 567 C 29 py Ryd( 5p) 0.00016 3.33364 568 C 29 pz Val( 2p) 1.16693 -0.06677 569 C 29 pz Ryd( 4p) 0.00695 1.06720 570 C 29 pz Ryd( 3p) 0.00010 0.50797 571 C 29 pz Ryd( 5p) 0.00007 3.41500 572 C 29 dxy Ryd( 3d) 0.00059 1.77974 573 C 29 dxy Ryd( 4d) 0.00018 3.21544 574 C 29 dxz Ryd( 3d) 0.00060 1.57889 575 C 29 dxz Ryd( 4d) 0.00015 3.11563 576 C 29 dyz Ryd( 3d) 0.00083 2.00955 577 C 29 dyz Ryd( 4d) 0.00036 3.44018 578 C 29 dx2y2 Ryd( 3d) 0.00081 1.97282 579 C 29 dx2y2 Ryd( 4d) 0.00027 3.29455 580 C 29 dz2 Ryd( 3d) 0.00068 1.86975 581 C 29 dz2 Ryd( 4d) 0.00050 3.36421 582 H 30 S Val( 1S) 0.77770 0.06084 583 H 30 S Ryd( 2S) 0.00104 1.41013 584 H 30 S Ryd( 3S) 0.00020 1.74663 585 H 30 px Ryd( 2p) 0.00021 2.09723 586 H 30 py Ryd( 2p) 0.00007 2.53235 587 H 30 pz Ryd( 2p) 0.00037 2.87106 588 H 31 S Val( 1S) 0.79177 0.04575 589 H 31 S Ryd( 2S) 0.00054 1.15872 590 H 31 S Ryd( 3S) 0.00017 1.90177 591 H 31 px Ryd( 2p) 0.00019 2.03204 592 H 31 py Ryd( 2p) 0.00028 2.72787 593 H 31 pz Ryd( 2p) 0.00021 2.62230 594 H 32 S Val( 1S) 0.79282 0.04351 595 H 32 S Ryd( 2S) 0.00046 1.07096 596 H 32 S Ryd( 3S) 0.00016 1.95761 597 H 32 px Ryd( 2p) 0.00024 2.08292 598 H 32 py Ryd( 2p) 0.00033 2.76673 599 H 32 pz Ryd( 2p) 0.00010 2.51905 600 H 33 S Val( 1S) 0.79223 0.04309 601 H 33 S Ryd( 2S) 0.00064 1.14433 602 H 33 S Ryd( 3S) 0.00015 1.94369 603 H 33 px Ryd( 2p) 0.00022 2.07841 604 H 33 py Ryd( 2p) 0.00007 2.52245 605 H 33 pz Ryd( 2p) 0.00037 2.78049 606 H 34 S Val( 1S) 0.78547 0.05374 607 H 34 S Ryd( 2S) 0.00117 0.68257 608 H 34 S Ryd( 3S) 0.00026 2.39645 609 H 34 px Ryd( 2p) 0.00019 2.07453 610 H 34 py Ryd( 2p) 0.00020 2.80381 611 H 34 pz Ryd( 2p) 0.00016 2.72947 612 C 35 S Cor( 1S) 1.99914 -9.99174 613 C 35 S Val( 2S) 1.07224 -0.25186 614 C 35 S Ryd( 4S) 0.00195 1.10315 615 C 35 S Ryd( 3S) 0.00020 0.86705 616 C 35 S Ryd( 5S) 0.00000 23.52775 617 C 35 px Val( 2p) 1.20914 -0.06027 618 C 35 px Ryd( 4p) 0.00262 0.88819 619 C 35 px Ryd( 3p) 0.00025 0.53807 620 C 35 px Ryd( 5p) 0.00011 3.39011 621 C 35 py Val( 2p) 1.49169 -0.09915 622 C 35 py Ryd( 4p) 0.00609 0.67872 623 C 35 py Ryd( 3p) 0.00028 0.55430 624 C 35 py Ryd( 5p) 0.00003 3.06329 625 C 35 pz Val( 2p) 1.14744 -0.11683 626 C 35 pz Ryd( 4p) 0.00385 0.65306 627 C 35 pz Ryd( 3p) 0.00049 0.47896 628 C 35 pz Ryd( 5p) 0.00011 3.59363 629 C 35 dxy Ryd( 3d) 0.00121 1.08779 630 C 35 dxy Ryd( 4d) 0.00012 3.53389 631 C 35 dxz Ryd( 3d) 0.00090 1.46070 632 C 35 dxz Ryd( 4d) 0.00030 3.76246 633 C 35 dyz Ryd( 3d) 0.00283 1.20215 634 C 35 dyz Ryd( 4d) 0.00014 3.54448 635 C 35 dx2y2 Ryd( 3d) 0.00141 1.10941 636 C 35 dx2y2 Ryd( 4d) 0.00011 3.52211 637 C 35 dz2 Ryd( 3d) 0.00531 1.42892 638 C 35 dz2 Ryd( 4d) 0.00023 3.60747 639 C 36 S Cor( 1S) 1.99934 -9.99809 640 C 36 S Val( 2S) 1.07324 -0.21682 641 C 36 S Ryd( 4S) 0.00159 0.96303 642 C 36 S Ryd( 3S) 0.00012 0.67867 643 C 36 S Ryd( 5S) 0.00000 23.39111 644 C 36 px Val( 2p) 1.13274 -0.06162 645 C 36 px Ryd( 3p) 0.00199 0.53823 646 C 36 px Ryd( 4p) 0.00032 0.61070 647 C 36 px Ryd( 5p) 0.00012 2.98601 648 C 36 py Val( 2p) 1.18662 -0.06072 649 C 36 py Ryd( 3p) 0.00245 0.58133 650 C 36 py Ryd( 4p) 0.00022 0.60789 651 C 36 py Ryd( 5p) 0.00004 2.93676 652 C 36 pz Val( 2p) 1.16928 -0.06402 653 C 36 pz Ryd( 4p) 0.00244 0.61805 654 C 36 pz Ryd( 3p) 0.00026 0.56568 655 C 36 pz Ryd( 5p) 0.00003 2.95294 656 C 36 dxy Ryd( 3d) 0.00134 1.92886 657 C 36 dxy Ryd( 4d) 0.00005 2.96541 658 C 36 dxz Ryd( 3d) 0.00127 1.99352 659 C 36 dxz Ryd( 4d) 0.00004 3.07118 660 C 36 dyz Ryd( 3d) 0.00145 1.89254 661 C 36 dyz Ryd( 4d) 0.00002 2.94627 662 C 36 dx2y2 Ryd( 3d) 0.00060 1.76155 663 C 36 dx2y2 Ryd( 4d) 0.00004 2.77284 664 C 36 dz2 Ryd( 3d) 0.00037 1.77359 665 C 36 dz2 Ryd( 4d) 0.00012 2.80191 666 H 37 S Val( 1S) 0.80105 0.06142 667 H 37 S Ryd( 2S) 0.00083 0.64396 668 H 37 S Ryd( 3S) 0.00012 2.23712 669 H 37 px Ryd( 2p) 0.00010 2.16524 670 H 37 py Ryd( 2p) 0.00015 2.20724 671 H 37 pz Ryd( 2p) 0.00018 2.58074 672 H 38 S Val( 1S) 0.82314 0.05502 673 H 38 S Ryd( 2S) 0.00216 0.61899 674 H 38 S Ryd( 3S) 0.00014 2.30694 675 H 38 px Ryd( 2p) 0.00016 2.26483 676 H 38 py Ryd( 2p) 0.00020 2.52675 677 H 38 pz Ryd( 2p) 0.00012 2.13693 678 H 39 S Val( 1S) 0.80339 0.06172 679 H 39 S Ryd( 2S) 0.00096 0.92791 680 H 39 S Ryd( 3S) 0.00012 1.99158 681 H 39 px Ryd( 2p) 0.00016 2.41998 682 H 39 py Ryd( 2p) 0.00014 2.27823 683 H 39 pz Ryd( 2p) 0.00013 2.26023 684 H 40 S Val( 1S) 0.77346 0.08631 685 H 40 S Ryd( 2S) 0.00087 0.84890 686 H 40 S Ryd( 3S) 0.00029 2.33015 687 H 40 px Ryd( 2p) 0.00033 2.65085 688 H 40 py Ryd( 2p) 0.00044 2.11728 689 H 40 pz Ryd( 2p) 0.00017 2.51273 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 13 1 low occupancy (<1.9990e) core orbital found on C 24 WARNING: Population inversion found on atom P 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 7 Population inversion found on atom C 13 Population inversion found on atom C 14 Population inversion found on atom C 15 Population inversion found on atom C 16 Population inversion found on atom C 17 Population inversion found on atom C 18 Population inversion found on atom C 24 Population inversion found on atom C 25 Population inversion found on atom C 26 Population inversion found on atom C 27 Population inversion found on atom C 28 Population inversion found on atom C 29 Population inversion found on atom C 35 Population inversion found on atom C 36 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 1.57490 9.99705 3.34465 0.08341 13.42510 C 2 -0.36567 1.99892 4.33491 0.03184 6.36567 C 3 -0.18046 1.99904 4.16094 0.02048 6.18046 C 4 -0.20087 1.99914 4.18209 0.01964 6.20087 C 5 -0.18657 1.99915 4.16757 0.01985 6.18657 C 6 -0.19897 1.99914 4.18026 0.01957 6.19897 C 7 -0.18185 1.99903 4.16381 0.01901 6.18185 H 8 0.21756 0.00000 0.78013 0.00232 0.78244 H 9 0.20729 0.00000 0.79130 0.00141 0.79271 H 10 0.20632 0.00000 0.79239 0.00129 0.79368 H 11 0.20794 0.00000 0.79073 0.00133 0.79206 H 12 0.23208 0.00000 0.76572 0.00220 0.76792 C 13 -0.36713 1.99891 4.33277 0.03544 6.36713 C 14 -0.19288 1.99904 4.17431 0.01953 6.19288 C 15 -0.19960 1.99914 4.18071 0.01975 6.19960 C 16 -0.19170 1.99915 4.17284 0.01972 6.19170 C 17 -0.19903 1.99914 4.18044 0.01945 6.19903 C 18 -0.17896 1.99904 4.16071 0.01922 6.17896 H 19 0.21618 0.00000 0.78248 0.00133 0.78382 H 20 0.20716 0.00000 0.79149 0.00135 0.79284 H 21 0.20626 0.00000 0.79246 0.00128 0.79374 H 22 0.20758 0.00000 0.79105 0.00137 0.79242 H 23 0.21422 0.00000 0.78382 0.00196 0.78578 C 24 -0.39023 1.99892 4.35219 0.03913 6.39023 C 25 -0.20269 1.99903 4.18392 0.01975 6.20269 C 26 -0.20273 1.99914 4.18355 0.02004 6.20273 C 27 -0.19260 1.99915 4.17357 0.01988 6.19260 C 28 -0.19768 1.99914 4.17910 0.01944 6.19768 C 29 -0.18680 1.99903 4.16751 0.02026 6.18680 H 30 0.22041 0.00000 0.77770 0.00190 0.77959 H 31 0.20685 0.00000 0.79177 0.00138 0.79315 H 32 0.20590 0.00000 0.79282 0.00128 0.79410 H 33 0.20632 0.00000 0.79223 0.00145 0.79368 H 34 0.21256 0.00000 0.78547 0.00198 0.78744 C 35 -0.94820 1.99914 4.92051 0.02856 6.94820 C 36 -0.57609 1.99934 4.56188 0.01487 6.57609 H 37 0.19757 0.00000 0.80105 0.00138 0.80243 H 38 0.17408 0.00000 0.82314 0.00278 0.82592 H 39 0.19510 0.00000 0.80339 0.00151 0.80490 H 40 0.22445 0.00000 0.77346 0.00209 0.77555 ======================================================================= * Total * -0.00000 49.97875 103.46085 0.56040 154.00000 Natural Population -------------------------------------------------------- Core 49.97875 ( 99.9575% of 50) Valence 103.46085 ( 99.4816% of 104) Natural Minimal Basis 153.43960 ( 99.6361% of 154) Natural Rydberg Basis 0.56040 ( 0.3639% of 154) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 0.97)3p( 2.37)3d( 0.06)4p( 0.01)5p( 0.01) C 2 [core]2S( 0.98)2p( 3.36)4p( 0.02) C 3 [core]2S( 0.94)2p( 3.22)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 5 [core]2S( 0.95)2p( 3.21)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 7 [core]2S( 0.94)2p( 3.22)4p( 0.01) H 8 1S( 0.78) H 9 1S( 0.79) H 10 1S( 0.79) H 11 1S( 0.79) H 12 1S( 0.77) C 13 [core]2S( 0.98)2p( 3.35)3d( 0.01)4p( 0.02) C 14 [core]2S( 0.94)2p( 3.24)4p( 0.01) C 15 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 16 [core]2S( 0.95)2p( 3.22)4p( 0.01) C 17 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 18 [core]2S( 0.94)2p( 3.22)4p( 0.01) H 19 1S( 0.78) H 20 1S( 0.79) H 21 1S( 0.79) H 22 1S( 0.79) H 23 1S( 0.78) C 24 [core]2S( 1.00)2p( 3.35)4S( 0.01)4p( 0.02) C 25 [core]2S( 0.94)2p( 3.24)4p( 0.01) C 26 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 27 [core]2S( 0.95)2p( 3.22)4p( 0.01) C 28 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 29 [core]2S( 0.94)2p( 3.22)4p( 0.01) H 30 1S( 0.78) H 31 1S( 0.79) H 32 1S( 0.79) H 33 1S( 0.79) H 34 1S( 0.79) C 35 [core]2S( 1.07)2p( 3.85)3d( 0.01)4p( 0.01) C 36 [core]2S( 1.07)2p( 3.49)3d( 0.01) H 37 1S( 0.80) H 38 1S( 0.82) H 39 1S( 0.80) H 40 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) 1.90 143.69661 10.30339 25 43 0 9 12 11 0.44 2(2) 1.90 143.69661 10.30339 25 43 0 9 12 11 0.44 3(1) 1.80 143.69661 10.30339 25 43 0 9 11 11 0.44 4(2) 1.80 143.69661 10.30339 25 43 0 9 11 11 0.44 5(1) 1.70 143.69661 10.30339 25 43 0 9 9 11 0.44 6(2) 1.70 143.69661 10.30339 25 43 0 9 9 11 0.44 7(1) 1.60 149.46862 4.53138 25 52 0 0 0 11 0.44 8(2) 1.60 149.46339 4.53661 25 52 0 0 0 11 0.44 9(3) 1.60 148.87016 5.12984 25 51 0 1 1 11 0.43 10(4) 1.60 149.46862 4.53138 25 52 0 0 0 11 0.44 11(5) 1.60 148.87016 5.12984 25 51 0 1 1 11 0.43 12(6) 1.60 149.46862 4.53138 25 52 0 0 0 11 0.44 13(7) 1.60 148.87016 5.12984 25 51 0 1 1 11 0.43 14(8) 1.60 149.46862 4.53138 25 52 0 0 0 11 0.44 15(9) 1.60 148.87016 5.12984 25 51 0 1 1 11 0.43 16(1) 1.50 149.51729 4.48271 25 51 0 1 0 11 0.44 17(2) 1.50 149.51210 4.48790 25 51 0 1 0 11 0.44 18(3) 1.50 148.91887 5.08113 25 50 0 2 1 11 0.43 19(4) 1.50 149.51729 4.48271 25 51 0 1 0 11 0.44 20(5) 1.50 148.91887 5.08113 25 50 0 2 1 11 0.43 21(6) 1.50 149.51729 4.48271 25 51 0 1 0 11 0.44 22(7) 1.50 148.91887 5.08113 25 50 0 2 1 11 0.43 23(8) 1.50 149.51729 4.48271 25 51 0 1 0 11 0.44 24(9) 1.50 148.91887 5.08113 25 50 0 2 1 11 0.43 25(1) 1.50 149.51729 4.48271 25 51 0 1 0 11 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 13 1 low occupancy (<1.9990e) core orbital found on C 24 -------------------------------------------------------- Core 49.97879 ( 99.958% of 50) Valence Lewis 99.53850 ( 95.710% of 104) ================== ============================ Total Lewis 149.51729 ( 97.089% of 154) ----------------------------------------------------- Valence non-Lewis 4.09947 ( 2.662% of 154) Rydberg non-Lewis 0.38324 ( 0.249% of 154) ================== ============================ Total non-Lewis 4.48271 ( 2.911% of 154) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95980) BD ( 1) P 1 - C 2 ( 38.23%) 0.6183* P 1 s( 23.24%)p 3.26( 75.82%)d 0.04( 0.95%) -0.0000 0.0000 0.4820 -0.0043 -0.0004 0.0009 0.0000 0.0000 0.8167 -0.0026 0.0053 -0.0004 0.0014 -0.0000 -0.0129 -0.0039 -0.0015 0.0010 0.0006 -0.0002 -0.3017 -0.0008 -0.0009 0.0014 0.0003 0.0026 -0.0005 -0.0629 -0.0001 0.0076 -0.0010 0.0681 0.0039 -0.0280 -0.0019 ( 61.77%) 0.7859* C 2 s( 28.36%)p 2.52( 71.51%)d 0.00( 0.14%) -0.0001 0.5318 -0.0282 -0.0014 -0.0010 -0.7970 -0.0484 0.0150 0.0021 0.0113 -0.0024 0.0021 0.0000 0.2773 0.0142 -0.0061 -0.0008 0.0013 0.0010 -0.0184 0.0006 -0.0012 0.0051 0.0284 -0.0019 -0.0133 0.0006 2. (1.95661) BD ( 1) P 1 - C 13 ( 37.79%) 0.6147* P 1 s( 23.06%)p 3.29( 75.91%)d 0.04( 1.04%) -0.0000 0.0001 0.4802 -0.0044 0.0008 0.0003 -0.0000 0.0000 -0.4384 0.0013 -0.0026 0.0012 -0.0001 -0.0001 -0.6375 0.0096 -0.0065 0.0005 -0.0011 -0.0001 -0.4004 -0.0016 -0.0021 0.0029 0.0001 0.0619 0.0034 0.0415 0.0011 0.0680 0.0004 -0.0099 -0.0018 -0.0072 -0.0036 ( 62.21%) 0.7887* C 13 s( 28.17%)p 2.55( 71.69%)d 0.01( 0.15%) -0.0001 0.5299 -0.0284 -0.0054 -0.0012 0.4536 0.0244 -0.0052 -0.0011 0.6134 0.0428 -0.0067 -0.0021 0.3630 0.0214 -0.0064 -0.0006 0.0233 0.0021 0.0149 0.0006 0.0234 -0.0034 -0.0062 -0.0019 -0.0083 0.0035 3. (1.95501) BD ( 1) P 1 - C 24 ( 37.78%) 0.6146* P 1 s( 20.96%)p 3.72( 77.90%)d 0.05( 1.13%) -0.0000 0.0002 0.4578 -0.0073 0.0004 0.0013 -0.0000 -0.0001 -0.3566 -0.0009 -0.0005 -0.0002 -0.0013 0.0002 0.7567 -0.0047 0.0052 -0.0021 0.0009 -0.0001 -0.2812 -0.0100 0.0010 0.0019 0.0008 -0.0553 -0.0022 0.0272 -0.0011 -0.0679 0.0019 -0.0451 -0.0013 -0.0294 -0.0018 ( 62.22%) 0.7888* C 24 s( 27.75%)p 2.60( 72.15%)d 0.00( 0.11%) -0.0002 0.5260 -0.0283 -0.0031 -0.0014 0.3213 0.0236 -0.0047 -0.0011 -0.7310 -0.0458 0.0044 0.0022 0.2845 0.0141 -0.0044 -0.0012 -0.0189 0.0010 0.0081 -0.0024 -0.0169 -0.0020 -0.0143 0.0017 -0.0109 -0.0025 4. (1.97384) BD ( 1) P 1 - C 35 ( 42.61%) 0.6528* P 1 s( 32.72%)p 2.04( 66.78%)d 0.02( 0.51%) -0.0000 0.0000 0.5717 0.0174 -0.0007 -0.0020 -0.0000 0.0001 -0.0357 -0.0079 0.0012 0.0010 -0.0003 -0.0000 -0.0575 0.0092 0.0000 0.0003 -0.0003 0.0001 0.8139 -0.0211 0.0097 -0.0003 -0.0026 0.0025 -0.0011 -0.0055 0.0013 -0.0046 -0.0033 0.0018 -0.0014 0.0697 0.0114 ( 57.39%) 0.7575* C 35 s( 31.85%)p 2.13( 67.69%)d 0.01( 0.46%) 0.0001 0.5641 -0.0170 -0.0041 -0.0007 -0.0885 -0.0018 -0.0011 -0.0020 0.2277 -0.0013 -0.0027 -0.0021 -0.7855 0.0051 0.0112 0.0027 -0.0012 -0.0010 0.0158 -0.0009 -0.0305 0.0005 0.0018 -0.0023 0.0588 0.0009 5. (1.97389) BD ( 1) C 2 - C 3 ( 50.97%) 0.7139* C 2 s( 35.62%)p 1.80( 64.28%)d 0.00( 0.10%) 0.0000 0.5965 0.0205 0.0002 0.0000 0.5198 -0.0081 0.0095 0.0043 -0.4847 0.0161 -0.0021 -0.0015 0.3700 -0.0169 0.0017 -0.0001 -0.0186 -0.0069 0.0051 0.0100 -0.0161 -0.0009 0.0099 -0.0033 -0.0087 -0.0009 ( 49.03%) 0.7002* C 3 s( 35.32%)p 1.83( 64.58%)d 0.00( 0.10%) 0.0001 0.5942 0.0116 -0.0002 0.0006 -0.5598 0.0250 0.0040 0.0009 0.4638 0.0003 -0.0038 0.0019 -0.3413 -0.0127 0.0035 -0.0026 -0.0161 -0.0062 0.0072 0.0081 -0.0231 0.0032 0.0047 -0.0015 -0.0025 -0.0028 6. (1.97506) BD ( 1) C 2 - C 7 ( 50.74%) 0.7123* C 2 s( 35.88%)p 1.78( 64.02%)d 0.00( 0.10%) 0.0001 0.5986 0.0209 0.0013 0.0007 0.1874 0.0080 0.0082 0.0011 0.4588 -0.0168 0.0029 0.0009 -0.6275 0.0178 -0.0045 -0.0016 0.0028 0.0057 -0.0148 -0.0018 -0.0238 -0.0048 0.0059 -0.0080 0.0070 0.0067 ( 49.26%) 0.7018* C 7 s( 35.71%)p 1.80( 64.20%)d 0.00( 0.09%) 0.0001 0.5974 0.0133 0.0010 -0.0002 -0.2522 0.0263 0.0007 0.0007 -0.4431 -0.0041 0.0046 -0.0013 0.6174 -0.0066 -0.0068 0.0011 -0.0000 0.0064 -0.0079 -0.0033 -0.0257 -0.0013 0.0002 -0.0058 0.0064 0.0058 7. (1.67195) BD ( 2) C 2 - C 7 ( 54.14%) 0.7358* C 2 s( 0.01%)p99.99( 99.97%)d 0.98( 0.01%) 0.0001 0.0112 0.0031 -0.0003 0.0000 0.2356 -0.0044 0.0021 0.0002 0.7439 -0.0108 0.0027 -0.0003 0.6250 -0.0080 0.0043 -0.0005 0.0013 0.0052 -0.0005 0.0018 -0.0026 -0.0021 -0.0004 -0.0019 -0.0062 -0.0067 ( 45.86%) 0.6772* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0022 0.0015 -0.0004 0.0000 0.2468 0.0025 0.0037 0.0009 0.7378 0.0003 0.0036 0.0033 0.6280 0.0010 0.0040 0.0024 -0.0001 -0.0008 0.0043 0.0011 0.0009 0.0011 0.0087 0.0025 0.0130 0.0037 8. (1.97617) BD ( 1) C 3 - C 4 ( 50.19%) 0.7084* C 3 s( 35.73%)p 1.80( 64.17%)d 0.00( 0.10%) -0.0000 0.5976 0.0149 -0.0004 0.0003 0.7596 -0.0233 -0.0039 0.0002 -0.0320 0.0280 -0.0027 0.0005 -0.2483 -0.0253 0.0054 -0.0009 -0.0015 0.0015 -0.0178 -0.0026 -0.0107 0.0077 0.0207 0.0049 -0.0059 -0.0038 ( 49.81%) 0.7058* C 4 s( 35.90%)p 1.78( 63.99%)d 0.00( 0.11%) 0.0001 0.5991 -0.0084 0.0004 0.0009 -0.7471 0.0059 0.0123 -0.0025 0.0046 0.0263 -0.0037 0.0012 0.2822 -0.0339 -0.0006 -0.0005 -0.0093 0.0039 -0.0115 -0.0046 -0.0103 0.0079 0.0238 0.0040 -0.0108 -0.0022 9. (1.64759) BD ( 2) C 3 - C 4 ( 48.56%) 0.6969* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0035 0.0023 0.0012 0.0000 0.2370 0.0032 0.0031 0.0004 0.7471 0.0094 0.0102 0.0007 0.6205 0.0076 0.0088 0.0005 0.0076 0.0053 0.0022 0.0039 -0.0051 -0.0014 -0.0026 0.0017 -0.0134 -0.0019 ( 51.44%) 0.7172* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0001 -0.0011 0.0009 0.0001 0.2388 0.0043 0.0025 0.0003 0.7473 0.0117 0.0095 0.0012 0.6195 0.0097 0.0087 0.0011 -0.0094 -0.0035 -0.0098 -0.0029 0.0014 0.0016 -0.0084 -0.0019 -0.0031 0.0008 10. (1.97762) BD ( 1) C 3 - H 12 ( 61.82%) 0.7862* C 3 s( 28.84%)p 2.47( 71.11%)d 0.00( 0.05%) -0.0004 0.5367 -0.0202 0.0006 -0.0009 -0.2258 -0.0083 -0.0010 0.0021 -0.4738 -0.0081 0.0001 0.0003 0.6598 0.0112 -0.0002 -0.0012 0.0053 0.0040 -0.0082 -0.0024 -0.0168 -0.0037 -0.0024 -0.0049 0.0070 0.0052 ( 38.18%) 0.6179* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0032 0.0005 0.0066 0.0100 -0.0152 11. (1.97927) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.68%)p 1.80( 64.21%)d 0.00( 0.11%) 0.0000 0.5972 -0.0128 -0.0026 -0.0007 0.2462 -0.0437 0.0014 -0.0019 0.4375 0.0040 -0.0076 0.0015 -0.6228 0.0118 0.0081 -0.0012 -0.0012 0.0072 -0.0076 -0.0031 -0.0294 0.0003 -0.0004 -0.0061 0.0082 0.0053 ( 50.00%) 0.7071* C 5 s( 35.73%)p 1.80( 64.16%)d 0.00( 0.11%) 0.0000 0.5977 -0.0103 -0.0015 -0.0000 -0.1911 -0.0327 -0.0076 -0.0017 -0.4588 0.0251 -0.0050 0.0001 0.6264 -0.0176 0.0094 0.0005 0.0028 0.0056 -0.0149 -0.0003 -0.0256 -0.0010 0.0047 -0.0078 0.0066 0.0059 12. (1.97881) BD ( 1) C 4 - H 11 ( 60.46%) 0.7776* C 4 s( 28.28%)p 2.53( 71.67%)d 0.00( 0.04%) -0.0004 0.5315 0.0173 0.0021 -0.0002 0.5671 0.0114 0.0020 -0.0012 -0.4985 -0.0093 -0.0013 0.0015 0.3827 0.0063 0.0012 -0.0010 -0.0121 -0.0073 0.0104 0.0070 -0.0079 -0.0028 -0.0001 0.0003 -0.0030 -0.0024 ( 39.54%) 0.6288* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0010 0.0008 -0.0133 0.0119 -0.0093 13. (1.97922) BD ( 1) C 5 - C 6 ( 49.97%) 0.7069* C 5 s( 35.71%)p 1.80( 64.18%)d 0.00( 0.11%) 0.0000 0.5975 -0.0107 -0.0019 -0.0001 -0.5180 -0.0158 -0.0114 -0.0018 0.4783 -0.0238 0.0050 0.0002 -0.3775 0.0348 -0.0024 0.0006 -0.0196 -0.0044 0.0060 0.0091 -0.0187 0.0023 0.0117 -0.0047 -0.0078 -0.0006 ( 50.03%) 0.7073* C 6 s( 35.76%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5979 -0.0135 -0.0019 -0.0004 0.5571 -0.0414 -0.0030 -0.0008 -0.4651 -0.0013 0.0079 -0.0017 0.3354 0.0175 -0.0078 0.0025 -0.0183 -0.0043 0.0083 0.0080 -0.0238 0.0047 0.0045 -0.0024 -0.0030 -0.0022 14. (1.65299) BD ( 2) C 5 - C 6 ( 49.27%) 0.7020* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0011 -0.0008 0.0006 0.0002 0.2399 0.0045 -0.0039 0.0003 0.7470 0.0126 -0.0108 0.0015 0.6193 0.0109 -0.0092 0.0011 -0.0110 -0.0023 -0.0099 -0.0031 0.0033 0.0003 -0.0070 -0.0036 0.0010 -0.0026 ( 50.73%) 0.7122* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0008 -0.0006 0.0004 0.0001 0.2431 0.0040 0.0034 -0.0002 0.7422 0.0116 0.0107 -0.0003 0.6239 0.0099 0.0091 -0.0001 -0.0020 0.0018 0.0035 0.0028 0.0022 0.0001 0.0081 0.0034 0.0129 0.0032 15. (1.97966) BD ( 1) C 5 - H 10 ( 60.39%) 0.7771* C 5 s( 28.42%)p 2.52( 71.54%)d 0.00( 0.04%) -0.0004 0.5328 0.0172 0.0031 0.0001 0.7971 0.0156 -0.0034 -0.0017 -0.0234 -0.0005 0.0004 -0.0000 -0.2815 -0.0058 0.0012 0.0006 -0.0002 0.0003 -0.0099 -0.0057 0.0022 0.0020 0.0139 0.0078 -0.0063 -0.0036 ( 39.61%) 0.6294* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 0.0009 -0.0191 0.0005 0.0068 16. (1.97590) BD ( 1) C 6 - C 7 ( 49.64%) 0.7045* C 6 s( 35.76%)p 1.79( 64.13%)d 0.00( 0.12%) 0.0001 0.5979 -0.0083 -0.0001 0.0009 -0.7588 0.0245 0.0091 -0.0020 0.0389 -0.0276 0.0033 -0.0015 0.2486 0.0233 -0.0078 0.0026 -0.0010 0.0010 -0.0197 -0.0013 -0.0126 0.0094 0.0212 0.0043 -0.0052 -0.0041 ( 50.36%) 0.7097* C 7 s( 35.74%)p 1.80( 64.16%)d 0.00( 0.09%) -0.0000 0.5977 0.0147 -0.0007 0.0001 0.7485 -0.0033 -0.0047 0.0015 -0.0123 -0.0260 0.0021 -0.0001 -0.2818 0.0316 -0.0017 -0.0005 -0.0077 0.0033 -0.0122 -0.0037 -0.0081 0.0071 0.0220 0.0037 -0.0098 -0.0019 17. (1.97901) BD ( 1) C 6 - H 9 ( 60.43%) 0.7774* C 6 s( 28.34%)p 2.53( 71.62%)d 0.00( 0.04%) 0.0004 -0.5320 -0.0178 -0.0019 0.0004 -0.2271 -0.0043 -0.0006 0.0003 -0.4792 -0.0087 -0.0007 0.0014 0.6593 0.0124 0.0018 -0.0017 -0.0047 -0.0045 0.0057 0.0040 0.0136 0.0062 0.0048 0.0036 -0.0076 -0.0051 ( 39.57%) 0.6290* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0011 -0.0008 0.0051 0.0117 -0.0157 18. (1.97827) BD ( 1) C 7 - H 8 ( 61.07%) 0.7814* C 7 s( 28.45%)p 2.51( 71.48%)d 0.00( 0.07%) 0.0003 -0.5329 0.0227 0.0005 -0.0001 0.5594 0.0157 -0.0017 -0.0028 -0.5080 -0.0048 0.0027 0.0029 0.3787 0.0016 -0.0020 -0.0019 0.0171 0.0032 -0.0107 -0.0054 0.0143 -0.0023 -0.0038 0.0028 0.0055 0.0007 ( 38.93%) 0.6240* H 8 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0010 -0.0013 -0.0103 0.0102 -0.0069 19. (1.97380) BD ( 1) C 13 - C 14 ( 50.73%) 0.7122* C 13 s( 35.78%)p 1.79( 64.11%)d 0.00( 0.11%) 0.0000 0.5978 0.0204 0.0074 0.0007 -0.7968 0.0235 -0.0046 -0.0022 0.0734 -0.0105 -0.0046 -0.0004 -0.0006 -0.0058 -0.0014 -0.0004 0.0041 -0.0028 0.0037 -0.0009 0.0118 -0.0058 0.0194 0.0118 -0.0187 -0.0028 ( 49.27%) 0.7019* C 14 s( 35.83%)p 1.79( 64.08%)d 0.00( 0.09%) 0.0001 0.5984 0.0122 0.0008 0.0001 0.7999 -0.0114 -0.0064 0.0016 -0.0075 -0.0201 0.0015 -0.0014 0.0170 -0.0116 0.0010 -0.0007 -0.0046 0.0003 -0.0005 0.0004 0.0097 -0.0065 0.0182 0.0088 -0.0183 0.0001 20. (1.67082) BD ( 2) C 13 - C 14 ( 52.94%) 0.7276* C 13 s( 0.01%)p99.99( 99.97%)d 1.52( 0.02%) -0.0001 -0.0090 0.0036 0.0029 -0.0002 -0.0510 0.0000 -0.0016 -0.0007 -0.4744 0.0112 0.0044 -0.0001 0.8785 -0.0158 0.0011 -0.0004 0.0042 0.0035 -0.0068 -0.0080 0.0018 -0.0021 -0.0001 -0.0014 -0.0021 -0.0019 ( 47.06%) 0.6860* C 14 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 0.0037 0.0021 0.0005 0.0003 -0.0259 -0.0011 0.0001 0.0006 -0.4575 0.0010 -0.0007 -0.0018 0.8886 0.0049 0.0039 0.0036 -0.0072 -0.0014 0.0131 0.0032 -0.0044 -0.0014 -0.0038 -0.0011 -0.0058 -0.0006 21. (1.97411) BD ( 1) C 13 - C 18 ( 50.73%) 0.7123* C 13 s( 35.91%)p 1.78( 63.99%)d 0.00( 0.10%) 0.0000 0.5988 0.0240 0.0001 0.0002 0.3921 -0.0222 -0.0012 -0.0003 -0.6246 0.0127 -0.0099 -0.0036 -0.3085 0.0074 -0.0036 -0.0022 -0.0095 -0.0102 -0.0029 -0.0060 0.0219 0.0023 -0.0080 -0.0060 -0.0138 0.0008 ( 49.27%) 0.7019* C 18 s( 35.74%)p 1.80( 64.16%)d 0.00( 0.10%) 0.0001 0.5977 0.0122 -0.0001 0.0003 -0.3384 -0.0198 0.0031 -0.0027 0.6471 -0.0182 -0.0045 0.0000 0.3280 -0.0098 -0.0024 -0.0003 -0.0147 -0.0060 -0.0059 -0.0039 0.0188 0.0003 -0.0007 -0.0078 -0.0158 0.0041 22. (1.97612) BD ( 1) C 14 - C 15 ( 50.28%) 0.7091* C 14 s( 35.86%)p 1.79( 64.04%)d 0.00( 0.09%) -0.0000 0.5987 0.0147 -0.0004 0.0001 -0.4469 0.0414 -0.0012 -0.0007 -0.5825 -0.0100 0.0048 -0.0016 -0.3154 -0.0033 0.0030 -0.0007 0.0129 0.0078 0.0075 0.0036 0.0208 -0.0014 -0.0063 -0.0028 -0.0128 0.0029 ( 49.72%) 0.7051* C 15 s( 35.83%)p 1.79( 64.05%)d 0.00( 0.11%) 0.0001 0.5985 -0.0092 -0.0000 0.0008 0.4077 0.0256 -0.0105 0.0033 0.6045 -0.0315 -0.0059 0.0009 0.3268 -0.0160 -0.0031 0.0004 0.0171 0.0066 0.0098 0.0032 0.0185 -0.0009 0.0036 -0.0068 -0.0166 0.0050 23. (1.97896) BD ( 1) C 14 - H 23 ( 60.88%) 0.7802* C 14 s( 28.21%)p 2.54( 71.72%)d 0.00( 0.07%) -0.0004 0.5306 -0.0222 -0.0004 -0.0002 -0.3972 0.0018 0.0019 0.0026 0.6704 0.0138 -0.0023 -0.0035 0.3313 0.0071 -0.0007 -0.0018 -0.0146 -0.0052 -0.0064 -0.0031 0.0159 -0.0010 -0.0077 -0.0041 -0.0095 0.0026 ( 39.12%) 0.6255* H 23 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0009 0.0014 0.0076 -0.0127 -0.0058 24. (1.97907) BD ( 1) C 15 - C 16 ( 50.07%) 0.7076* C 15 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0001 0.5979 -0.0125 -0.0023 -0.0005 0.3408 0.0276 -0.0096 0.0033 -0.6455 0.0313 0.0062 -0.0002 -0.3259 0.0172 0.0033 -0.0003 -0.0166 -0.0055 -0.0080 -0.0031 0.0203 -0.0011 -0.0015 -0.0070 -0.0158 0.0047 ( 49.93%) 0.7066* C 16 s( 35.73%)p 1.80( 64.16%)d 0.00( 0.11%) 0.0000 0.5977 -0.0103 -0.0016 -0.0000 -0.3931 0.0446 -0.0009 0.0008 0.6192 0.0010 0.0109 0.0016 0.3187 0.0018 0.0058 0.0009 -0.0102 -0.0081 -0.0045 -0.0047 0.0235 -0.0016 -0.0082 -0.0050 -0.0144 0.0039 25. (1.65753) BD ( 2) C 15 - C 16 ( 50.37%) 0.7097* C 15 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0013 -0.0012 0.0002 -0.0000 -0.0244 -0.0010 -0.0006 0.0001 -0.4615 -0.0075 -0.0079 0.0001 0.8864 0.0142 0.0133 -0.0004 -0.0064 -0.0016 0.0127 0.0031 -0.0034 -0.0029 -0.0032 -0.0020 -0.0046 -0.0030 ( 49.63%) 0.7045* C 16 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0008 -0.0005 0.0004 0.0002 -0.0224 -0.0005 0.0001 -0.0001 -0.4679 -0.0085 0.0073 -0.0008 0.8830 0.0156 -0.0135 0.0017 -0.0019 0.0011 0.0026 -0.0022 0.0094 0.0029 0.0067 0.0023 0.0113 0.0039 26. (1.97875) BD ( 1) C 15 - H 22 ( 60.44%) 0.7774* C 15 s( 28.26%)p 2.54( 71.70%)d 0.00( 0.04%) 0.0004 -0.5313 -0.0177 -0.0021 0.0002 0.8454 0.0160 0.0020 -0.0024 -0.0446 -0.0005 -0.0001 0.0005 -0.0007 0.0006 0.0003 0.0001 0.0033 0.0000 0.0006 -0.0001 0.0008 0.0023 -0.0158 -0.0094 0.0085 0.0036 ( 39.56%) 0.6290* H 22 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0010 -0.0008 -0.0203 0.0013 0.0001 27. (1.97903) BD ( 1) C 16 - C 17 ( 49.98%) 0.7069* C 16 s( 35.70%)p 1.80( 64.19%)d 0.00( 0.11%) 0.0000 0.5974 -0.0106 -0.0015 0.0000 0.7972 -0.0172 0.0122 0.0011 -0.0636 0.0370 0.0037 0.0014 -0.0129 0.0190 0.0019 0.0009 0.0027 -0.0024 0.0029 -0.0011 0.0107 -0.0076 0.0206 0.0078 -0.0203 0.0014 ( 50.02%) 0.7073* C 17 s( 35.75%)p 1.79( 64.14%)d 0.00( 0.11%) 0.0000 0.5977 -0.0130 -0.0019 -0.0006 -0.7992 0.0204 0.0094 -0.0013 0.0144 0.0352 -0.0049 0.0023 -0.0185 0.0193 -0.0017 0.0012 -0.0070 0.0010 -0.0018 0.0005 0.0105 -0.0075 0.0203 0.0081 -0.0203 0.0013 28. (1.97948) BD ( 1) C 16 - H 21 ( 60.38%) 0.7770* C 16 s( 28.44%)p 2.52( 71.52%)d 0.00( 0.04%) 0.0004 -0.5330 -0.0172 -0.0029 0.0000 0.4541 0.0087 -0.0016 -0.0012 0.6256 0.0118 -0.0022 -0.0014 0.3425 0.0068 -0.0016 -0.0007 -0.0132 -0.0080 -0.0073 -0.0042 -0.0087 -0.0041 0.0046 0.0030 0.0034 0.0013 ( 39.62%) 0.6295* H 21 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 -0.0009 -0.0110 -0.0149 -0.0082 29. (1.97633) BD ( 1) C 17 - C 18 ( 49.66%) 0.7047* C 17 s( 35.78%)p 1.79( 64.10%)d 0.00( 0.11%) 0.0001 0.5981 -0.0081 -0.0001 0.0008 0.4502 -0.0430 -0.0022 -0.0004 0.5768 0.0079 -0.0098 0.0025 0.3218 0.0028 -0.0055 0.0014 0.0117 0.0090 0.0072 0.0044 0.0239 -0.0020 -0.0071 -0.0028 -0.0141 0.0037 ( 50.34%) 0.7095* C 18 s( 35.80%)p 1.79( 64.10%)d 0.00( 0.10%) -0.0000 0.5982 0.0136 -0.0000 0.0001 -0.4111 -0.0273 0.0051 -0.0008 -0.5981 0.0301 0.0035 0.0004 -0.3351 0.0142 0.0019 0.0000 0.0153 0.0073 0.0099 0.0032 0.0183 -0.0007 0.0019 -0.0056 -0.0143 0.0041 30. (1.65369) BD ( 2) C 17 - C 18 ( 51.14%) 0.7151* C 17 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0003 -0.0010 -0.0013 -0.0004 -0.0286 -0.0005 0.0004 -0.0003 -0.4700 -0.0074 -0.0044 -0.0009 0.8818 0.0142 0.0107 0.0013 -0.0000 -0.0008 -0.0008 0.0009 0.0101 0.0019 0.0070 0.0015 0.0116 0.0036 ( 48.86%) 0.6990* C 18 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0013 0.0026 -0.0011 -0.0003 -0.0366 -0.0002 0.0021 0.0005 -0.4679 -0.0044 -0.0052 -0.0003 0.8827 0.0085 0.0132 0.0009 0.0066 0.0020 -0.0124 -0.0037 -0.0014 -0.0032 -0.0017 -0.0019 -0.0055 -0.0033 31. (1.97888) BD ( 1) C 17 - H 20 ( 60.42%) 0.7773* C 17 s( 28.33%)p 2.53( 71.63%)d 0.00( 0.04%) 0.0004 -0.5319 -0.0173 -0.0019 0.0001 -0.3931 -0.0071 -0.0011 0.0012 0.6664 0.0120 0.0014 -0.0015 0.3426 0.0066 0.0019 -0.0008 0.0120 0.0073 0.0063 0.0039 -0.0095 -0.0043 0.0061 0.0053 0.0040 0.0007 ( 39.58%) 0.6292* H 20 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 -0.0009 0.0095 -0.0158 -0.0082 32. (1.97774) BD ( 1) C 18 - H 19 ( 60.92%) 0.7805* C 18 s( 28.35%)p 2.53( 71.59%)d 0.00( 0.06%) -0.0004 0.5321 -0.0209 0.0001 -0.0004 0.8443 0.0167 -0.0004 -0.0010 -0.0524 0.0044 -0.0012 -0.0015 0.0064 0.0025 0.0001 -0.0005 -0.0003 -0.0025 0.0010 -0.0007 0.0024 -0.0043 0.0178 0.0073 -0.0122 -0.0009 ( 39.08%) 0.6251* H 19 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0014 0.0006 -0.0182 0.0013 -0.0002 33. (1.97502) BD ( 1) C 24 - C 25 ( 50.41%) 0.7100* C 24 s( 36.73%)p 1.72( 63.16%)d 0.00( 0.11%) 0.0000 0.6055 0.0264 0.0072 0.0005 -0.2673 0.0079 -0.0018 -0.0007 0.0268 0.0116 0.0041 0.0007 -0.7473 0.0256 -0.0025 -0.0018 -0.0101 0.0032 0.0186 0.0051 -0.0083 -0.0015 -0.0064 0.0062 0.0185 0.0101 ( 49.59%) 0.7042* C 25 s( 36.05%)p 1.77( 63.86%)d 0.00( 0.09%) 0.0001 0.6003 0.0120 0.0007 -0.0002 0.2962 -0.0084 -0.0018 0.0001 -0.1038 0.0257 -0.0004 0.0015 0.7344 -0.0058 -0.0065 0.0012 -0.0057 0.0027 0.0168 0.0027 0.0023 -0.0047 -0.0059 0.0067 0.0195 0.0061 34. (1.97412) BD ( 1) C 24 - C 29 ( 50.39%) 0.7099* C 24 s( 35.45%)p 1.82( 64.44%)d 0.00( 0.11%) 0.0001 0.5947 0.0284 -0.0033 0.0005 -0.0136 -0.0031 -0.0028 -0.0010 0.6197 -0.0168 0.0113 0.0044 0.5090 -0.0257 0.0010 0.0008 -0.0093 0.0033 0.0051 -0.0042 0.0173 0.0122 -0.0225 -0.0026 0.0006 -0.0002 ( 49.61%) 0.7043* C 29 s( 35.93%)p 1.78( 63.97%)d 0.00( 0.10%) 0.0001 0.5993 0.0118 -0.0002 0.0004 0.0385 -0.0111 0.0004 -0.0012 -0.6419 0.0220 0.0041 0.0008 -0.4746 -0.0131 0.0047 -0.0027 -0.0058 0.0029 0.0082 -0.0058 0.0192 0.0081 -0.0172 -0.0014 0.0107 -0.0042 35. (1.66303) BD ( 2) C 24 - C 29 ( 53.30%) 0.7300* C 24 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 0.0009 -0.0013 -0.0009 0.0001 0.9077 -0.0144 0.0079 -0.0008 0.2772 -0.0046 0.0015 -0.0009 -0.3142 0.0035 -0.0041 0.0002 0.0068 0.0074 0.0026 0.0039 -0.0018 -0.0015 -0.0036 -0.0039 -0.0014 -0.0019 ( 46.70%) 0.6834* C 29 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0003 -0.0001 -0.0005 -0.0002 0.9096 0.0014 0.0053 0.0027 0.2804 -0.0013 -0.0002 0.0009 -0.3060 0.0004 0.0001 -0.0004 -0.0071 -0.0027 -0.0128 -0.0034 -0.0023 -0.0002 -0.0009 0.0002 0.0075 0.0024 36. (1.97628) BD ( 1) C 25 - C 26 ( 50.23%) 0.7087* C 25 s( 35.88%)p 1.78( 64.02%)d 0.00( 0.09%) -0.0000 0.5988 0.0149 -0.0007 0.0002 -0.3081 0.0139 0.0011 -0.0005 0.6865 0.0042 -0.0051 0.0015 -0.2685 0.0409 -0.0021 -0.0002 -0.0169 -0.0023 0.0086 -0.0017 -0.0058 -0.0068 -0.0206 0.0008 -0.0057 -0.0058 ( 49.77%) 0.7055* C 26 s( 35.97%)p 1.78( 63.92%)d 0.00( 0.11%) 0.0001 0.5997 -0.0090 -0.0002 0.0007 0.2976 0.0020 -0.0051 0.0015 -0.7053 0.0301 0.0072 -0.0015 0.2259 0.0316 -0.0086 0.0030 -0.0185 -0.0016 0.0143 -0.0042 -0.0124 -0.0049 -0.0174 -0.0003 0.0009 -0.0089 37. (1.66326) BD ( 2) C 25 - C 26 ( 49.50%) 0.7036* C 25 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0009 -0.0020 0.0007 -0.0000 0.9034 0.0141 0.0133 0.0037 0.2796 0.0024 0.0042 0.0013 -0.3240 -0.0058 -0.0059 -0.0002 0.0121 0.0046 0.0040 -0.0007 -0.0025 -0.0027 -0.0051 -0.0046 -0.0032 0.0012 ( 50.50%) 0.7106* C 26 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0013 0.0013 0.0004 0.9043 0.0134 0.0117 0.0012 0.2783 0.0043 0.0058 0.0002 -0.3226 -0.0050 -0.0049 -0.0005 -0.0052 -0.0026 0.0088 0.0017 0.0059 0.0018 0.0085 0.0024 -0.0072 -0.0012 38. (1.97908) BD ( 1) C 25 - H 34 ( 60.84%) 0.7800* C 25 s( 27.96%)p 2.57( 71.97%)d 0.00( 0.07%) 0.0004 -0.5283 0.0226 0.0003 0.0001 -0.0147 -0.0048 -0.0010 -0.0004 0.6614 0.0142 -0.0014 -0.0034 0.5307 0.0028 -0.0016 -0.0030 0.0031 -0.0033 -0.0015 0.0035 -0.0203 -0.0055 0.0146 0.0001 -0.0033 0.0019 ( 39.16%) 0.6258* H 34 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0011 -0.0014 -0.0003 -0.0124 -0.0097 39. (1.97908) BD ( 1) C 26 - C 27 ( 50.07%) 0.7076* C 26 s( 35.69%)p 1.80( 64.20%)d 0.00( 0.11%) 0.0000 0.5972 -0.0123 -0.0027 -0.0002 -0.0306 0.0180 -0.0020 0.0011 0.6456 -0.0380 -0.0052 -0.0001 0.4712 0.0175 -0.0107 0.0034 -0.0051 0.0036 0.0077 -0.0060 0.0215 0.0069 -0.0185 0.0003 0.0103 -0.0042 ( 49.93%) 0.7066* C 27 s( 35.69%)p 1.80( 64.20%)d 0.00( 0.11%) 0.0000 0.5973 -0.0102 -0.0022 0.0001 0.0089 0.0168 0.0024 0.0007 -0.6126 -0.0073 -0.0114 -0.0019 -0.5143 0.0407 -0.0033 0.0004 -0.0089 0.0048 0.0057 -0.0051 0.0180 0.0087 -0.0225 0.0011 0.0026 -0.0015 40. (1.97894) BD ( 1) C 26 - H 33 ( 60.39%) 0.7771* C 26 s( 28.20%)p 2.54( 71.76%)d 0.00( 0.04%) 0.0004 -0.5307 -0.0173 -0.0029 0.0004 0.3028 0.0056 0.0005 -0.0007 -0.0705 -0.0023 -0.0004 -0.0001 0.7878 0.0146 0.0014 -0.0024 -0.0003 -0.0003 -0.0097 -0.0054 0.0009 0.0031 -0.0028 -0.0033 -0.0150 -0.0078 ( 39.61%) 0.6293* H 33 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0012 -0.0007 -0.0072 0.0016 -0.0189 41. (1.97915) BD ( 1) C 27 - C 28 ( 50.02%) 0.7073* C 27 s( 35.79%)p 1.79( 64.10%)d 0.00( 0.11%) 0.0000 0.5982 -0.0104 -0.0017 0.0002 0.2791 0.0029 0.0056 0.0008 -0.0408 -0.0372 -0.0058 -0.0017 0.7478 -0.0249 0.0104 0.0009 -0.0096 0.0047 0.0197 0.0012 -0.0050 -0.0017 -0.0077 0.0080 0.0199 0.0062 ( 49.98%) 0.7069* C 28 s( 35.72%)p 1.80( 64.17%)d 0.00( 0.11%) 0.0000 0.5975 -0.0131 -0.0023 -0.0005 -0.2857 0.0163 0.0020 -0.0000 0.0989 -0.0410 0.0039 -0.0023 -0.7403 0.0100 0.0092 -0.0017 -0.0056 0.0034 0.0185 0.0014 0.0039 -0.0051 -0.0072 0.0081 0.0236 0.0047 42. (1.65794) BD ( 2) C 27 - C 28 ( 49.68%) 0.7048* C 27 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0009 0.0003 -0.0016 -0.0004 0.9037 0.0159 -0.0115 0.0012 0.2819 0.0050 -0.0036 0.0004 -0.3211 -0.0053 0.0039 -0.0004 -0.0077 -0.0002 0.0070 0.0041 0.0066 0.0016 0.0095 0.0023 -0.0054 -0.0031 ( 50.32%) 0.7094* C 28 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0006 0.0002 -0.0003 -0.0001 0.9069 0.0139 0.0121 0.0002 0.2808 0.0042 0.0036 0.0004 -0.3130 -0.0049 -0.0035 -0.0001 -0.0084 -0.0006 -0.0116 -0.0046 -0.0010 -0.0016 0.0009 -0.0018 0.0072 0.0032 43. (1.97948) BD ( 1) C 27 - H 32 ( 60.36%) 0.7769* C 27 s( 28.38%)p 2.52( 71.57%)d 0.00( 0.04%) -0.0004 0.5325 0.0169 0.0036 -0.0003 -0.3230 -0.0061 0.0011 0.0008 0.7357 0.0139 -0.0026 -0.0016 -0.2645 -0.0053 0.0010 0.0007 -0.0103 -0.0055 0.0030 0.0011 -0.0093 -0.0059 -0.0087 -0.0046 -0.0076 -0.0049 ( 39.64%) 0.6296* H 32 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 0.0009 0.0078 -0.0176 0.0063 44. (1.97693) BD ( 1) C 28 - C 29 ( 49.76%) 0.7054* C 28 s( 35.82%)p 1.79( 64.07%)d 0.00( 0.11%) 0.0001 0.5984 -0.0078 0.0001 0.0008 0.3068 -0.0134 -0.0031 0.0004 -0.6856 -0.0029 0.0105 -0.0023 0.2728 -0.0416 0.0003 -0.0011 -0.0181 -0.0020 0.0091 -0.0020 -0.0037 -0.0083 -0.0231 0.0015 -0.0053 -0.0066 ( 50.24%) 0.7088* C 29 s( 35.75%)p 1.79( 64.15%)d 0.00( 0.10%) -0.0000 0.5977 0.0141 -0.0011 0.0003 -0.2944 -0.0032 0.0029 -0.0001 0.7083 -0.0283 -0.0045 -0.0005 -0.2264 -0.0337 0.0048 -0.0007 -0.0174 -0.0023 0.0120 -0.0026 -0.0112 -0.0055 -0.0174 -0.0008 -0.0005 -0.0081 45. (1.97914) BD ( 1) C 28 - H 31 ( 60.42%) 0.7773* C 28 s( 28.32%)p 2.53( 71.63%)d 0.00( 0.04%) -0.0004 0.5319 0.0171 0.0020 -0.0003 -0.0232 -0.0007 0.0002 0.0001 0.6625 0.0127 0.0018 -0.0013 0.5260 0.0093 0.0020 -0.0013 -0.0000 0.0009 -0.0013 -0.0020 0.0159 0.0092 -0.0088 -0.0044 0.0014 -0.0006 ( 39.58%) 0.6291* H 31 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0010 0.0009 0.0006 -0.0157 -0.0125 46. (1.97735) BD ( 1) C 29 - H 30 ( 61.27%) 0.7827* C 29 s( 28.21%)p 2.54( 71.74%)d 0.00( 0.05%) -0.0004 0.5307 -0.0201 0.0013 -0.0007 0.2894 0.0079 0.0002 -0.0009 -0.0737 -0.0059 0.0007 0.0015 0.7924 0.0140 0.0008 -0.0010 -0.0036 0.0029 0.0126 0.0026 -0.0033 -0.0020 0.0003 0.0046 0.0165 0.0069 ( 38.73%) 0.6224* H 30 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0031 0.0005 -0.0064 0.0029 -0.0182 47. (1.98633) BD ( 1) C 35 - C 36 ( 50.29%) 0.7092* C 35 s( 35.14%)p 1.84( 64.72%)d 0.00( 0.14%) -0.0000 0.5921 0.0288 -0.0030 0.0003 -0.6412 0.0180 0.0090 -0.0021 -0.2087 0.0069 0.0010 -0.0012 0.4360 -0.0441 0.0028 0.0005 0.0081 0.0021 -0.0141 -0.0074 -0.0039 -0.0009 0.0322 0.0016 0.0004 -0.0021 ( 49.71%) 0.7051* C 36 s( 31.31%)p 2.19( 68.60%)d 0.00( 0.09%) 0.0003 0.5588 0.0300 0.0010 -0.0003 0.6458 -0.0227 -0.0052 0.0026 0.2168 -0.0008 -0.0035 0.0013 -0.4704 0.0033 0.0090 -0.0015 0.0100 -0.0007 -0.0208 -0.0008 -0.0073 0.0005 0.0164 -0.0015 0.0015 -0.0008 48. (1.96780) BD ( 1) C 35 - H 40 ( 61.13%) 0.7818* C 35 s( 28.51%)p 2.50( 71.37%)d 0.00( 0.12%) -0.0003 0.5339 -0.0017 0.0067 -0.0000 0.6610 -0.0162 0.0012 0.0002 0.3345 -0.0022 0.0042 0.0011 0.4050 -0.0239 0.0098 0.0008 0.0285 0.0043 0.0046 0.0099 0.0075 0.0043 0.0046 0.0050 -0.0086 -0.0036 ( 38.87%) 0.6235* H 40 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0019 0.0011 -0.0155 -0.0088 -0.0085 49. (1.98402) BD ( 1) C 36 - H 37 ( 60.01%) 0.7747* C 36 s( 22.52%)p 3.44( 77.39%)d 0.00( 0.10%) -0.0002 0.4744 -0.0083 0.0029 0.0004 0.2579 0.0133 0.0016 0.0001 -0.4590 -0.0036 -0.0062 0.0015 0.7045 0.0057 0.0066 -0.0027 -0.0077 -0.0007 0.0128 0.0013 -0.0229 0.0001 -0.0059 0.0004 0.0130 0.0004 ( 39.99%) 0.6324* H 37 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0017 -0.0000 -0.0035 0.0086 -0.0119 50. (1.98865) BD ( 1) C 36 - H 38 ( 59.34%) 0.7703* C 36 s( 23.37%)p 3.27( 76.53%)d 0.00( 0.10%) 0.0001 -0.4834 0.0096 -0.0024 -0.0002 0.4398 -0.0036 0.0044 -0.0017 -0.6980 -0.0129 -0.0040 -0.0006 -0.2907 0.0035 -0.0020 0.0010 0.0227 0.0003 0.0072 0.0010 -0.0148 -0.0004 0.0088 0.0012 0.0102 0.0004 ( 40.66%) 0.6377* H 38 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0058 0.0001 -0.0080 0.0114 0.0052 51. (1.98568) BD ( 1) C 36 - H 39 ( 59.82%) 0.7735* C 36 s( 22.89%)p 3.36( 77.00%)d 0.00( 0.11%) -0.0000 -0.4783 0.0098 0.0061 0.0003 0.5661 -0.0037 -0.0025 0.0012 0.5034 -0.0003 -0.0022 0.0020 0.4425 0.0161 -0.0058 0.0006 -0.0190 -0.0003 -0.0205 0.0013 -0.0168 0.0005 -0.0007 -0.0001 0.0009 0.0015 ( 40.18%) 0.6338* H 39 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0018 0.0000 -0.0084 -0.0084 -0.0058 52. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 53. (1.99788) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0001 -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 54. (1.99972) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0001 -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 55. (1.99978) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 56. (1.99966) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) -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 1.0000 -0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 57. (1.99892) CR ( 1) C 2 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 -0.0001 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 58. (1.99904) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0002 -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 59. (1.99914) 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 -0.0002 -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 60. (1.99915) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0001 -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 61. (1.99914) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0002 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 62. (1.99904) CR ( 1) C 7 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 0.0002 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 63. (1.99892) CR ( 1) C 13 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 0.0001 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. (1.99904) CR ( 1) C 14 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 0.0001 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 65. (1.99914) CR ( 1) C 15 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 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 66. (1.99915) CR ( 1) C 16 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 -0.0001 -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 67. (1.99914) CR ( 1) C 17 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 68. (1.99904) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0000 0.0003 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 69. (1.99892) CR ( 1) C 24 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 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 70. (1.99903) CR ( 1) C 25 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -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 71. (1.99914) CR ( 1) C 26 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 0.0000 0.0000 -0.0000 0.0000 -0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 72. (1.99915) CR ( 1) C 27 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 -0.0001 -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 73. (1.99914) CR ( 1) C 28 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0003 0.0000 -0.0000 -0.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 74. (1.99903) CR ( 1) C 29 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0003 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 75. (1.99913) CR ( 1) C 35 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 0.0006 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 76. (1.99934) CR ( 1) C 36 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 77. (1.58225) LP ( 1) C 35 s( 4.23%)p22.62( 95.60%)d 0.04( 0.18%) 0.0006 0.2054 -0.0080 0.0015 0.0007 0.3763 0.0136 -0.0050 -0.0001 -0.8885 -0.0403 -0.0080 -0.0004 -0.1519 -0.0039 0.0043 -0.0008 0.0083 -0.0005 -0.0111 0.0013 0.0298 -0.0013 0.0138 -0.0015 0.0226 -0.0015 78. (0.04512) RY*( 1) P 1 s( 0.48%)p27.74( 13.38%)d99.99( 86.14%) -0.0000 0.0000 0.0089 0.0678 -0.0065 0.0099 -0.0002 -0.0000 0.0391 0.0320 -0.0772 -0.0347 -0.0074 0.0000 -0.1163 -0.3030 0.0847 -0.0486 0.0061 -0.0000 -0.0042 -0.0946 -0.0084 0.0046 0.0018 -0.3429 -0.0023 0.2340 -0.0206 -0.7628 0.0176 -0.3077 0.0107 -0.1085 -0.0009 79. (0.00786) RY*( 2) P 1 s( 0.02%)p99.99( 61.25%)d99.99( 38.73%) -0.0000 0.0000 -0.0006 -0.0030 0.0119 -0.0070 -0.0000 -0.0000 0.0642 -0.7091 -0.1001 0.0390 -0.0059 0.0000 0.0148 0.1808 -0.0389 0.0094 -0.0051 0.0000 -0.0102 0.2357 0.0533 0.0310 -0.0016 0.0644 -0.0151 0.5139 0.0204 0.0868 0.0292 -0.2759 -0.0322 0.1815 0.0023 80. (0.00650) RY*( 3) P 1 s( 0.13%)p99.99( 41.20%)d99.99( 58.67%) 0.0000 -0.0000 -0.0003 0.0285 0.0212 -0.0037 -0.0002 0.0000 0.0347 0.1919 -0.0712 0.0299 0.0012 -0.0000 0.0566 -0.5804 -0.0996 0.0314 0.0007 0.0000 0.0217 -0.0999 -0.0770 0.0244 0.0050 0.6291 -0.0007 0.4109 -0.0016 0.1075 0.0323 -0.0255 -0.0095 -0.0926 -0.0150 81. (0.00575) RY*( 4) P 1 s( 0.05%)p99.99( 30.35%)d99.99( 69.60%) 0.0000 0.0000 -0.0012 0.0208 -0.0021 0.0044 -0.0005 -0.0000 0.0037 -0.1020 -0.0144 0.0107 -0.0004 0.0000 -0.0024 0.4838 0.0517 -0.0288 0.0061 -0.0000 0.0473 -0.2092 -0.0927 -0.0211 0.0104 0.3874 -0.0422 -0.0382 0.0112 -0.1973 0.0447 -0.1171 -0.0024 -0.6985 -0.0028 82. (0.00536) RY*( 5) P 1 s( 0.20%)p99.99( 80.40%)d98.82( 19.40%) -0.0000 0.0000 -0.0149 0.0408 0.0075 -0.0041 -0.0004 0.0000 0.0049 -0.2450 0.0086 0.0065 0.0014 0.0000 -0.0008 -0.0985 -0.0141 0.0187 0.0041 0.0000 -0.0062 -0.8555 0.0065 0.0401 0.0034 -0.2950 0.0045 0.1291 -0.0057 0.2828 0.0095 0.0760 -0.0121 -0.0420 -0.0504 83. (0.00344) RY*( 6) P 1 s( 0.21%)p98.79( 21.23%)d99.99( 78.55%) 0.0000 -0.0000 0.0085 0.0391 0.0217 -0.0088 0.0004 -0.0000 -0.0407 -0.2001 0.0252 -0.0132 -0.0057 0.0000 -0.0112 -0.2363 0.0069 -0.0003 -0.0006 -0.0000 0.0475 0.3305 -0.0453 0.0081 0.0132 -0.3095 0.0458 0.2056 -0.0270 0.0856 -0.0129 0.5929 -0.0143 -0.5341 0.0151 84. (0.00263) RY*( 7) P 1 s( 0.09%)p99.99( 41.60%)d99.99( 58.30%) 0.0000 -0.0000 0.0056 0.0251 -0.0071 -0.0147 -0.0005 -0.0000 -0.0255 -0.3939 -0.0556 -0.0033 -0.0032 -0.0000 -0.0073 -0.4626 -0.0741 -0.0030 -0.0078 -0.0000 0.0140 0.0937 0.1688 -0.0005 -0.0046 0.0274 0.0010 -0.5984 0.0358 0.1434 -0.0001 -0.3768 0.0019 -0.2452 0.0167 85. (0.00132) RY*( 8) P 1 s( 43.37%)p 1.11( 48.35%)d 0.19( 8.28%) -0.0000 -0.0000 -0.0092 0.6574 -0.0382 0.0045 0.0007 0.0000 -0.0120 -0.0099 0.0486 0.0036 0.0046 -0.0000 0.0081 0.0651 -0.1264 -0.0233 0.0114 0.0000 -0.0253 -0.0460 0.6751 -0.0364 -0.0122 0.1329 -0.0001 0.0111 -0.0152 -0.1307 -0.0221 0.1911 -0.0133 0.0563 0.0857 86. (0.00100) RY*( 9) P 1 s( 24.62%)p 1.40( 34.58%)d 1.66( 40.80%) 0.0000 0.0000 0.0087 0.4897 0.0799 0.0019 -0.0000 -0.0000 0.0394 0.2359 0.4436 0.0441 0.0116 0.0000 0.0008 0.0291 0.0928 0.0217 -0.0154 -0.0000 0.0123 0.1404 -0.2251 0.0919 0.0244 -0.2215 -0.0078 0.1596 0.0464 0.3354 -0.0430 -0.4297 0.0498 -0.1721 -0.0126 87. (0.00080) RY*(10) P 1 s( 30.22%)p 1.68( 50.75%)d 0.63( 19.03%) -0.0000 -0.0000 -0.0035 0.5474 0.0455 0.0202 0.0004 0.0000 -0.0290 -0.2166 -0.2818 0.0245 -0.0120 -0.0000 0.0084 -0.0324 0.1408 0.0144 0.0003 0.0000 -0.0243 -0.0223 -0.5967 -0.0160 0.0313 0.1238 0.0324 -0.2198 0.0004 -0.1349 0.0553 0.2056 -0.0802 0.2130 -0.1014 88. (0.00060) RY*(11) P 1 s( 0.01%)p99.99( 94.96%)d99.99( 5.03%) 0.0000 -0.0000 0.0020 0.0016 0.0078 0.0065 -0.0005 0.0000 0.0099 0.0884 -0.3432 -0.0185 0.0053 0.0000 0.0079 -0.0265 0.8702 0.0945 0.0133 0.0000 0.0032 0.0211 0.2367 0.0040 0.0065 0.0064 -0.0014 0.0525 0.0177 0.1732 -0.0889 -0.0545 -0.0436 -0.0457 0.0479 89. (0.00056) RY*(12) P 1 s( 1.39%)p58.68( 81.65%)d12.18( 16.95%) 0.0000 0.0000 0.0063 0.1170 -0.0025 0.0132 -0.0000 -0.0000 0.0221 0.2651 -0.7449 -0.1326 0.0067 0.0000 0.0020 0.1238 -0.3862 -0.0640 -0.0163 -0.0000 0.0134 0.0611 0.0081 0.0036 0.0191 -0.2151 0.0949 0.0811 0.0162 0.2217 -0.0442 -0.1790 0.0537 -0.1453 0.0161 90. (0.00010) RY*(13) P 1 s( 3.50%)p10.55( 36.93%)d17.02( 59.57%) -0.0000 0.0000 -0.0023 -0.0165 0.1861 0.0084 0.0007 -0.0000 -0.0075 0.0197 -0.0614 0.1147 0.0287 -0.0000 -0.0050 0.0142 -0.0537 0.3627 0.0233 -0.0000 -0.0011 0.0005 0.0425 0.4624 -0.0170 -0.0188 -0.1732 -0.0269 0.7217 -0.0769 0.1488 0.0726 0.0954 0.0018 0.0370 91. (0.00007) RY*(14) P 1 s( 2.29%)p39.28( 90.09%)d 3.32( 7.62%) 92. (0.00003) RY*(15) P 1 s( 2.57%)p 4.78( 12.28%)d33.16( 85.15%) 93. (0.00004) RY*(16) P 1 s( 27.47%)p 1.75( 47.95%)d 0.89( 24.57%) 94. (0.00004) RY*(17) P 1 s( 11.88%)p 0.92( 10.91%)d 6.50( 77.21%) 95. (0.00002) RY*(18) P 1 s( 1.91%)p 8.00( 15.26%)d43.45( 82.84%) 96. (0.00001) RY*(19) P 1 s( 0.10%)p99.99( 76.40%)d99.99( 23.50%) 97. (0.00002) RY*(20) P 1 s( 2.38%)p 4.53( 10.77%)d36.52( 86.85%) 98. (0.00001) RY*(21) P 1 s( 96.70%)p 0.00( 0.42%)d 0.03( 2.89%) 99. (0.00000) RY*(22) P 1 s( 0.34%)p99.99( 95.12%)d13.50( 4.54%) 100. (0.00000) RY*(23) P 1 s( 0.02%)p99.99( 86.93%)d99.99( 13.06%) 101. (0.00001) RY*(24) P 1 s( 49.36%)p 0.55( 27.24%)d 0.47( 23.40%) 102. (0.00000) RY*(25) P 1 s( 0.73%)p99.99( 93.60%)d 7.73( 5.67%) 103. (0.00000) RY*(26) P 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 104. (0.00788) RY*( 1) C 2 s( 0.27%)p99.99( 95.85%)d14.13( 3.88%) -0.0000 -0.0277 0.0425 -0.0131 -0.0012 0.0379 -0.9385 -0.0637 -0.0338 0.0019 0.0726 0.0818 -0.0146 -0.0187 0.2322 -0.0630 0.0257 0.0119 0.0248 -0.0433 -0.0697 -0.0486 0.1141 0.0629 0.0938 -0.0183 -0.0528 105. (0.00452) RY*( 2) C 2 s( 11.83%)p 7.17( 84.84%)d 0.28( 3.32%) 0.0000 -0.0079 0.3432 -0.0187 -0.0121 -0.0042 0.1632 -0.0970 0.0330 -0.0197 -0.4572 -0.1673 0.0313 0.0250 0.7428 0.1421 -0.0206 -0.0847 0.0648 -0.0800 0.0272 -0.0819 0.0275 0.0399 0.0316 0.0106 -0.0673 106. (0.00228) RY*( 3) C 2 s( 18.12%)p 4.35( 78.81%)d 0.17( 3.07%) 0.0000 -0.0087 0.4192 -0.0735 -0.0058 -0.0166 -0.1295 -0.0684 0.0295 -0.0077 -0.5629 -0.2445 0.0135 -0.0011 -0.5439 -0.3035 -0.0252 0.0059 0.0096 -0.0614 -0.0729 -0.1194 0.0587 0.0450 0.0233 -0.0328 0.0109 107. (0.00172) RY*( 4) C 2 s( 37.30%)p 1.54( 57.38%)d 0.14( 5.33%) 0.0000 -0.0013 0.6103 0.0030 -0.0221 -0.0310 0.0112 -0.2251 0.1312 0.0140 0.5574 -0.2516 -0.0578 -0.0010 -0.1340 0.3299 0.0226 -0.1252 0.1194 -0.1431 0.0146 0.0061 -0.0278 0.0207 0.0303 0.0188 0.0113 108. (0.00127) RY*( 5) C 2 s( 1.18%)p56.77( 66.94%)d27.04( 31.89%) 0.0000 -0.0018 0.1079 0.0077 -0.0093 -0.0085 0.0635 0.5599 -0.0062 0.0052 0.2405 -0.3025 -0.0179 0.0066 0.1408 -0.4249 0.0407 -0.1255 0.0675 0.1065 -0.1592 -0.1268 0.1234 -0.3043 0.2828 0.2028 -0.1297 109. (0.00108) RY*( 6) C 2 s( 10.82%)p 7.87( 85.17%)d 0.37( 4.01%) 0.0000 -0.0005 0.3285 0.0096 0.0124 -0.0126 0.1730 -0.2542 0.0911 0.0018 0.1725 0.6036 -0.0228 0.0088 0.1195 -0.5819 -0.0342 -0.0112 -0.0940 0.0091 0.1022 0.0232 0.0510 0.0842 0.0694 -0.0496 -0.0561 110. (0.00086) RY*( 7) C 2 s( 7.59%)p 9.42( 71.54%)d 2.75( 20.87%) 0.0000 -0.0018 0.2737 0.0297 -0.0105 -0.0178 -0.0077 0.3752 0.0782 -0.0047 -0.1591 0.5334 -0.0634 -0.0012 -0.1408 0.4841 0.0060 0.0994 -0.0269 0.2359 -0.1304 -0.1887 0.1015 -0.1320 0.2134 -0.0031 -0.1287 111. (0.00048) RY*( 8) C 2 s( 0.57%)p 1.13( 0.64%)d99.99( 98.79%) 0.0000 -0.0017 -0.0010 0.0743 -0.0130 0.0025 -0.0087 0.0237 0.0250 0.0038 -0.0439 -0.0114 -0.0395 0.0061 -0.0121 0.0363 -0.0061 0.0344 -0.0464 0.1370 0.2807 0.0531 0.0967 0.3729 0.3827 0.5681 0.5162 112. (0.00036) RY*( 9) C 2 s( 0.79%)p36.65( 28.95%)d88.93( 70.26%) -0.0000 0.0140 0.0386 0.0788 -0.0034 0.0029 -0.0617 0.0290 0.2877 0.0032 -0.0887 -0.1200 -0.3286 -0.0051 -0.0011 0.0211 0.2672 0.2350 -0.4538 -0.0879 0.3007 0.4439 -0.0170 -0.1990 0.0698 0.0886 -0.3059 113. (0.00026) RY*(10) C 2 s( 8.30%)p 2.64( 21.88%)d 8.42( 69.82%) -0.0000 0.0038 0.2531 0.1040 0.0897 0.0063 -0.0616 0.3078 -0.0116 -0.0009 0.0025 -0.0244 0.2135 -0.0009 0.0795 -0.0530 -0.2546 0.2372 0.0674 0.1826 -0.1919 0.6237 -0.2304 0.1203 -0.1120 -0.2042 0.2377 114. (0.00021) RY*(11) C 2 s( 1.01%)p22.40( 22.61%)d75.67( 76.38%) 0.0000 0.0311 -0.0611 0.0729 0.0085 -0.0118 -0.0478 -0.3954 -0.0243 0.0072 -0.1125 0.0357 0.0991 -0.0009 -0.0504 0.0646 -0.1903 -0.4822 -0.0604 0.3286 -0.1956 0.3169 -0.0085 -0.4587 0.1903 0.1851 0.0006 115. (0.00016) RY*(12) C 2 s( 0.74%)p17.25( 12.70%)d99.99( 86.57%) -0.0000 -0.0190 0.0729 -0.0150 -0.0383 -0.0067 -0.0633 0.2476 -0.0469 0.0149 -0.0081 -0.0341 -0.1243 -0.0168 -0.0060 -0.0018 0.2054 -0.6237 -0.2256 0.3444 0.2981 0.0015 -0.0205 0.2621 -0.2043 -0.3205 0.0688 116. (0.00013) RY*(13) C 2 s( 0.57%)p24.63( 14.08%)d99.99( 85.34%) 0.0000 0.0118 0.0513 -0.0424 -0.0340 -0.0137 -0.0133 -0.2587 0.0524 0.0038 0.0878 -0.2129 -0.0644 0.0034 0.0865 -0.0567 0.0538 0.4369 -0.0917 0.7153 0.0402 -0.3007 -0.0570 -0.1274 -0.1073 -0.1018 0.0952 117. (0.00009) RY*(14) C 2 s( 0.75%)p41.22( 30.96%)d90.91( 68.29%) 118. (0.00003) RY*(15) C 2 s( 90.86%)p 0.02( 2.10%)d 0.08( 7.04%) 119. (0.00004) RY*(16) C 2 s( 7.57%)p 7.99( 60.45%)d 4.23( 31.99%) 120. (0.00004) RY*(17) C 2 s( 0.40%)p93.67( 37.47%)d99.99( 62.13%) 121. (0.00004) RY*(18) C 2 s( 1.46%)p23.00( 33.54%)d44.57( 65.00%) 122. (0.00001) RY*(19) C 2 s( 2.12%)p 0.38( 0.80%)d45.83( 97.08%) 123. (0.00000) RY*(20) C 2 s( 93.70%)p 0.04( 3.39%)d 0.03( 2.91%) 124. (0.00000) RY*(21) C 2 s( 1.75%)p50.88( 88.80%)d 5.42( 9.45%) 125. (0.00000) RY*(22) C 2 s( 2.44%)p 0.54( 1.32%)d39.47( 96.24%) 126. (0.00760) RY*( 1) C 3 s( 0.45%)p99.99( 92.06%)d16.82( 7.50%) -0.0000 0.0162 0.0629 0.0034 -0.0153 0.0097 -0.3916 -0.0373 -0.0149 0.0158 -0.4862 0.0475 0.0025 -0.0231 0.7246 -0.0212 0.0241 -0.0292 0.1306 0.0094 -0.0609 -0.0174 -0.0918 0.0545 -0.1457 -0.0317 0.1390 127. (0.00242) RY*( 2) C 3 s( 0.82%)p99.99( 97.98%)d 1.47( 1.20%) -0.0000 -0.0113 0.0896 0.0008 0.0010 -0.0387 -0.8389 0.0668 0.1431 0.0078 0.4743 -0.0495 -0.0192 0.0022 -0.1024 0.1057 0.0060 0.0418 -0.0530 0.0082 0.0651 0.0213 -0.0084 0.0178 0.0221 0.0199 -0.0380 128. (0.00128) RY*( 3) C 3 s( 1.97%)p42.64( 83.98%)d 7.14( 14.05%) 0.0000 -0.0034 0.1280 -0.0573 -0.0015 -0.0008 -0.2836 -0.0864 0.0012 0.0097 -0.5937 -0.2515 -0.0232 0.0104 -0.5342 -0.2194 -0.0439 0.0196 -0.1848 -0.1438 -0.0712 -0.0320 0.0553 -0.1802 -0.0581 -0.1957 0.0446 129. (0.00104) RY*( 4) C 3 s( 61.75%)p 0.15( 9.00%)d 0.47( 29.26%) 0.0000 -0.0081 0.7842 0.0408 -0.0290 -0.0068 0.1137 0.0316 -0.0669 -0.0142 -0.0221 0.0259 0.1636 0.0124 0.1046 0.1485 -0.1013 0.2739 -0.2047 -0.2285 0.2261 -0.1087 0.0999 0.0698 0.0552 0.1463 -0.1457 130. (0.00052) RY*( 5) C 3 s( 2.25%)p10.27( 23.11%)d33.17( 74.64%) -0.0000 0.0002 0.1493 -0.0131 -0.0065 -0.0148 0.0175 -0.2123 -0.0264 -0.0094 -0.0686 0.1092 0.0162 0.0063 -0.2128 0.3498 -0.0120 0.1553 0.1725 0.1967 -0.0283 0.2921 -0.2225 0.5500 -0.0299 -0.4161 0.2041 131. (0.00045) RY*( 6) C 3 s( 12.52%)p 2.89( 36.22%)d 4.10( 51.26%) 0.0000 0.0023 0.3507 -0.0429 0.0187 -0.0057 0.0467 -0.4239 0.4053 -0.0022 0.0756 0.0615 -0.0632 0.0077 0.0252 -0.0325 -0.0277 -0.2237 0.2240 0.0855 -0.5365 0.0777 0.1302 -0.1914 0.2265 0.0555 -0.0570 132. (0.00039) RY*( 7) C 3 s( 0.72%)p30.59( 21.88%)d99.99( 77.41%) 0.0000 -0.0029 0.0808 -0.0014 -0.0247 -0.0059 0.0688 -0.0830 -0.1275 0.0029 0.1959 -0.3214 0.1694 0.0133 0.0956 -0.0187 0.1041 -0.4996 -0.2427 -0.3943 -0.1514 0.3232 -0.0535 0.1655 -0.3864 -0.0559 -0.0002 133. (0.00018) RY*( 8) C 3 s( 3.04%)p10.46( 31.80%)d21.43( 65.16%) -0.0000 0.0228 -0.1058 -0.0739 0.1150 -0.0030 -0.0563 -0.3105 -0.1324 0.0140 0.0189 0.3191 0.2142 -0.0098 -0.0227 -0.2075 -0.0945 0.3543 -0.1146 -0.1028 -0.0164 0.5006 -0.3228 -0.2454 -0.0700 0.2857 -0.0238 134. (0.00008) RY*( 9) C 3 s( 7.62%)p 8.50( 64.84%)d 3.61( 27.53%) 135. (0.00007) RY*(10) C 3 s( 5.81%)p 6.53( 37.94%)d 9.69( 56.26%) 136. (0.00005) RY*(11) C 3 s( 2.24%)p10.72( 24.05%)d32.85( 73.71%) 137. (0.00004) RY*(12) C 3 s( 2.43%)p16.34( 39.73%)d23.79( 57.84%) 138. (0.00003) RY*(13) C 3 s( 3.80%)p 3.32( 12.62%)d21.98( 83.58%) 139. (0.00001) RY*(14) C 3 s( 93.26%)p 0.04( 3.32%)d 0.04( 3.42%) 140. (0.00001) RY*(15) C 3 s( 2.35%)p37.36( 87.92%)d 4.14( 9.73%) 141. (0.00001) RY*(16) C 3 s( 3.66%)p13.12( 47.95%)d13.24( 48.39%) 142. (0.00001) RY*(17) C 3 s( 2.17%)p20.35( 44.08%)d24.82( 53.75%) 143. (0.00002) RY*(18) C 3 s( 2.68%)p14.78( 39.69%)d21.46( 57.63%) 144. (0.00001) RY*(19) C 3 s( 1.52%)p59.42( 90.54%)d 5.21( 7.94%) 145. (0.00000) RY*(20) C 3 s( 88.72%)p 0.08( 6.92%)d 0.05( 4.36%) 146. (0.00000) RY*(21) C 3 s( 0.22%)p14.71( 3.27%)d99.99( 96.51%) 147. (0.00000) RY*(22) C 3 s( 0.11%)p11.47( 1.30%)d99.99( 98.59%) 148. (0.00663) RY*( 1) C 4 s( 0.54%)p99.99( 89.82%)d17.83( 9.64%) 0.0000 -0.0225 0.0536 -0.0450 -0.0027 0.0226 -0.6291 0.0601 -0.0353 -0.0187 0.5572 -0.0262 0.0182 0.0147 -0.4300 0.0130 -0.0040 -0.0406 0.1751 0.0799 -0.2236 0.0219 0.0153 -0.0398 0.0549 -0.0091 0.0481 149. (0.00206) RY*( 2) C 4 s( 0.16%)p99.99( 99.72%)d 0.73( 0.12%) 0.0000 -0.0001 0.0127 0.0344 0.0164 0.0317 0.6772 -0.0846 -0.1542 0.0149 0.3006 -0.0594 -0.0747 -0.0315 -0.6101 0.1080 0.1487 -0.0110 -0.0034 -0.0105 0.0099 -0.0215 0.0139 0.0117 -0.0056 0.0036 0.0001 150. (0.00102) RY*( 3) C 4 s( 0.40%)p99.99( 82.74%)d42.18( 16.86%) -0.0000 0.0006 0.0615 -0.0140 0.0038 0.0024 -0.2016 -0.0614 -0.0190 0.0100 -0.6325 -0.2194 -0.0695 0.0064 -0.5365 -0.1997 -0.0420 -0.1585 0.0234 -0.2356 0.0858 0.0451 -0.0067 -0.2234 0.0940 -0.1191 0.0710 151. (0.00073) RY*( 4) C 4 s( 56.26%)p 0.09( 5.04%)d 0.69( 38.70%) -0.0000 0.0068 0.7463 -0.0734 0.0121 -0.0068 -0.0652 0.0892 0.0547 0.0078 0.1057 0.0227 -0.0930 -0.0064 0.0017 -0.0171 0.1201 0.3540 -0.2652 -0.2976 0.2432 0.0793 -0.0291 -0.0086 0.0482 0.1262 -0.1351 152. (0.00052) RY*( 5) C 4 s( 1.50%)p23.75( 35.54%)d42.08( 62.97%) 0.0000 -0.0044 -0.0304 0.1138 0.0326 0.0007 0.0397 0.3820 -0.2529 0.0019 -0.0359 0.0632 -0.1096 -0.0024 0.0573 -0.2865 0.2031 -0.0479 -0.0712 0.1311 -0.1613 -0.2519 0.3967 -0.2062 0.4435 0.1435 -0.3137 153. (0.00037) RY*( 6) C 4 s( 0.08%)p49.08( 3.76%)d99.99( 96.16%) 0.0000 -0.0001 -0.0162 0.0224 0.0007 0.0018 -0.0151 0.0733 -0.0387 0.0053 -0.0838 0.0418 -0.0711 0.0044 -0.0644 0.0932 -0.0617 0.4867 0.3297 0.2223 0.1323 -0.2231 -0.1776 -0.0779 -0.0306 -0.5600 -0.3837 154. (0.00014) RY*( 7) C 4 s( 27.49%)p 0.17( 4.64%)d 2.47( 67.86%) -0.0000 0.0126 0.4785 -0.2139 0.0017 -0.0182 0.1071 -0.0182 0.0709 0.0184 -0.0801 -0.0069 -0.0532 -0.0156 0.0837 0.0651 0.0903 -0.4086 0.1079 0.6084 -0.0779 0.2376 -0.0426 -0.1913 0.0267 -0.1657 0.0264 155. (0.00010) RY*( 8) C 4 s( 8.21%)p 2.18( 17.88%)d 9.00( 73.91%) 0.0000 -0.0257 0.2785 0.0029 -0.0622 0.0095 0.0869 0.3425 0.0957 -0.0038 0.0020 -0.1928 -0.0182 -0.0024 0.0826 0.0091 -0.0150 -0.2820 0.3704 -0.2753 -0.0814 -0.4101 0.2005 0.3653 -0.1865 -0.1957 0.1584 156. (0.00007) RY*( 9) C 4 s( 17.95%)p 2.74( 49.17%)d 1.83( 32.88%) 157. (0.00005) RY*(10) C 4 s( 6.99%)p 8.63( 60.29%)d 4.68( 32.73%) 158. (0.00003) RY*(11) C 4 s( 4.42%)p 7.18( 31.76%)d14.43( 63.81%) 159. (0.00000) RY*(12) C 4 s( 7.78%)p10.19( 79.24%)d 1.67( 12.98%) 160. (0.00001) RY*(13) C 4 s( 0.04%)p99.99( 80.43%)d99.99( 19.52%) 161. (0.00001) RY*(14) C 4 s( 2.75%)p33.60( 92.32%)d 1.80( 4.94%) 162. (0.00001) RY*(15) C 4 s( 58.70%)p 0.28( 16.24%)d 0.43( 25.06%) 163. (0.00001) RY*(16) C 4 s( 2.21%)p12.29( 27.13%)d31.99( 70.66%) 164. (0.00001) RY*(17) C 4 s( 3.86%)p13.17( 50.78%)d11.76( 45.36%) 165. (0.00001) RY*(18) C 4 s( 2.71%)p13.12( 35.57%)d22.78( 61.72%) 166. (0.00001) RY*(19) C 4 s( 3.26%)p 5.46( 17.83%)d24.17( 78.91%) 167. (0.00001) RY*(20) C 4 s( 0.91%)p15.94( 14.43%)d93.54( 84.66%) 168. (0.00000) RY*(21) C 4 s( 91.26%)p 0.02( 1.83%)d 0.08( 6.91%) 169. (0.00000) RY*(22) C 4 s( 2.67%)p 1.49( 3.99%)d34.93( 93.34%) 170. (0.00636) RY*( 1) C 5 s( 1.11%)p81.08( 89.67%)d 8.34( 9.22%) 0.0000 -0.0213 0.0831 -0.0604 -0.0071 0.0304 -0.8858 -0.0896 -0.0372 -0.0008 0.0280 -0.0089 0.0061 -0.0106 0.3152 0.0349 0.0091 0.0239 -0.0445 -0.0213 0.1339 0.0753 -0.1545 0.0286 -0.1761 -0.0233 0.0968 171. (0.00219) RY*( 2) C 5 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) -0.0000 -0.0001 0.0029 -0.0006 -0.0018 -0.0113 -0.2282 -0.0206 0.0547 0.0327 0.6276 0.0709 -0.1589 -0.0337 -0.6943 -0.0586 0.1664 -0.0395 0.0256 0.0307 -0.0192 0.0145 -0.0087 0.0120 -0.0080 -0.0231 0.0185 172. (0.00103) RY*( 3) C 5 s( 2.31%)p35.32( 81.70%)d 6.91( 15.99%) -0.0000 0.0019 0.1452 -0.0452 0.0027 -0.0051 0.1790 -0.0723 0.0379 -0.0100 0.6467 -0.1716 0.0928 -0.0080 0.5175 -0.2265 0.0515 0.2381 -0.0994 0.2373 -0.0859 -0.1321 0.0714 0.0114 0.0688 -0.0455 0.0113 173. (0.00085) RY*( 4) C 5 s( 44.97%)p 0.14( 6.28%)d 1.08( 48.75%) -0.0000 0.0063 0.6622 -0.1036 0.0198 -0.0076 -0.1471 0.0006 0.0785 0.0032 -0.1426 0.0393 -0.0158 0.0052 -0.0857 0.0439 -0.0592 -0.1037 0.0441 0.2342 -0.2058 -0.1650 0.1260 -0.3883 0.3217 0.2329 -0.1612 174. (0.00062) RY*( 5) C 5 s( 0.17%)p99.99( 50.75%)d99.99( 49.08%) -0.0000 0.0002 0.0222 0.0334 0.0073 -0.0014 0.0310 0.1492 0.0728 0.0022 0.0159 -0.4286 -0.1870 -0.0030 0.0765 0.4589 0.2088 -0.1737 0.3877 0.2077 -0.3808 0.0469 -0.1252 0.0501 -0.1327 -0.1441 0.2519 175. (0.00038) RY*( 6) C 5 s( 0.08%)p 5.04( 0.42%)d99.99( 99.50%) -0.0000 -0.0004 -0.0098 0.0259 0.0080 0.0023 -0.0029 0.0344 -0.0004 0.0064 -0.0121 0.0386 -0.0009 0.0053 -0.0047 0.0354 0.0039 -0.0119 0.0276 0.2240 0.2049 0.0916 0.0705 0.4334 0.3414 0.5817 0.4958 176. (0.00013) RY*( 7) C 5 s( 36.68%)p 0.26( 9.58%)d 1.47( 53.74%) -0.0000 0.0139 0.5922 -0.0808 -0.0966 -0.0288 0.1999 -0.0876 0.1971 0.0009 -0.0041 0.0459 -0.0212 0.0110 -0.0488 0.0181 -0.0555 0.1740 -0.0444 -0.2059 0.0916 0.5426 -0.2073 0.2435 -0.1301 -0.1776 0.0960 177. (0.00012) RY*( 8) C 5 s( 24.73%)p 1.35( 33.40%)d 1.69( 41.87%) -0.0000 -0.0201 0.1814 0.4556 -0.0800 0.0081 0.0872 -0.4472 0.2654 0.0004 0.0221 0.0182 0.0176 -0.0036 -0.0238 0.2029 -0.1141 -0.1433 -0.0262 -0.0244 0.2342 -0.4919 -0.0219 0.0651 -0.2830 0.0170 0.1223 178. (0.00006) RY*( 9) C 5 s( 1.00%)p74.35( 74.24%)d24.79( 24.76%) 179. (0.00004) RY*(10) C 5 s( 1.93%)p 6.92( 13.34%)d43.95( 84.73%) 180. (0.00001) RY*(11) C 5 s( 8.11%)p11.08( 89.93%)d 0.24( 1.95%) 181. (0.00001) RY*(12) C 5 s( 20.11%)p 1.60( 32.20%)d 2.37( 47.69%) 182. (0.00001) RY*(13) C 5 s( 1.87%)p19.75( 36.91%)d32.76( 61.22%) 183. (0.00001) RY*(14) C 5 s( 16.19%)p 1.46( 23.68%)d 3.72( 60.14%) 184. (0.00000) RY*(15) C 5 s( 4.26%)p 7.40( 31.50%)d15.08( 64.24%) 185. (0.00000) RY*(16) C 5 s( 91.63%)p 0.07( 6.36%)d 0.02( 2.01%) 186. (0.00000) RY*(17) C 5 s( 9.74%)p 8.54( 83.19%)d 0.73( 7.07%) 187. (0.00001) RY*(18) C 5 s( 0.55%)p12.96( 7.13%)d99.99( 92.32%) 188. (0.00001) RY*(19) C 5 s( 0.93%)p 3.51( 3.25%)d99.99( 95.82%) 189. (0.00001) RY*(20) C 5 s( 0.21%)p 8.98( 1.85%)d99.99( 97.95%) 190. (0.00001) RY*(21) C 5 s( 32.89%)p 0.80( 26.46%)d 1.24( 40.65%) 191. (0.00000) RY*(22) C 5 s( 0.68%)p99.99( 98.80%)d 0.77( 0.52%) 192. (0.00656) RY*( 1) C 6 s( 0.55%)p99.99( 90.24%)d16.58( 9.20%) -0.0000 0.0223 -0.0342 0.0622 0.0032 -0.0115 0.2339 -0.0671 0.0380 -0.0179 0.5452 -0.0110 0.0068 0.0257 -0.7358 0.0349 -0.0257 -0.0371 0.1315 -0.0073 -0.0601 0.0055 -0.1202 0.0646 -0.1564 -0.0470 0.1561 193. (0.00207) RY*( 2) C 6 s( 0.15%)p99.99( 99.69%)d 1.10( 0.16%) 0.0000 0.0006 -0.0132 0.0346 0.0104 0.0435 0.8965 -0.1596 -0.1956 -0.0172 -0.3390 0.0615 0.0756 0.0035 0.0448 -0.0172 -0.0222 -0.0098 0.0018 -0.0061 0.0000 -0.0297 0.0160 0.0113 -0.0135 -0.0029 0.0059 194. (0.00105) RY*( 3) C 6 s( 0.01%)p 1.00( 84.06%)d 0.19( 15.93%) -0.0000 -0.0004 -0.0047 0.0063 0.0015 0.0028 -0.2124 -0.0907 -0.0148 0.0096 -0.6285 -0.2438 -0.0612 0.0082 -0.5349 -0.1997 -0.0522 -0.1173 0.0725 0.0084 0.0285 0.0750 -0.0360 0.1329 -0.0300 0.3138 -0.1243 195. (0.00079) RY*( 4) C 6 s( 53.90%)p 0.08( 4.57%)d 0.77( 41.53%) -0.0000 0.0069 0.7285 -0.0890 0.0177 -0.0015 -0.0233 -0.0217 0.0607 -0.0072 -0.0874 0.0836 0.0738 0.0092 0.0879 -0.0475 -0.1040 -0.2013 0.1561 0.1698 -0.1086 0.3037 -0.2536 0.1974 -0.1584 -0.2318 0.1883 196. (0.00042) RY*( 5) C 6 s( 7.86%)p 4.16( 32.70%)d 7.57( 59.44%) -0.0000 -0.0024 0.2410 0.1411 0.0242 0.0014 0.0116 0.3937 -0.3389 -0.0051 0.0740 -0.0740 0.1467 0.0077 -0.0824 -0.1297 -0.0292 -0.1382 0.1999 0.0731 -0.4965 -0.1677 0.2976 -0.1977 0.3235 0.0806 -0.1287 197. (0.00037) RY*( 6) C 6 s( 0.41%)p 4.86( 1.99%)d99.99( 97.60%) -0.0000 0.0006 0.0324 0.0549 0.0053 -0.0022 0.0044 0.0535 -0.0683 -0.0070 0.0121 0.0496 -0.0708 -0.0035 -0.0100 0.0431 -0.0521 0.5086 0.3409 0.5148 0.2524 -0.1626 -0.0552 0.3612 0.3275 0.0643 0.0332 198. (0.00013) RY*( 7) C 6 s( 13.32%)p 0.51( 6.76%)d 6.00( 79.93%) -0.0000 0.0214 0.3104 -0.1716 0.0831 -0.0066 0.0140 -0.2230 0.0227 -0.0167 0.0491 0.0367 0.0405 0.0225 -0.0559 0.0741 -0.0480 0.5056 -0.0491 -0.1077 -0.0672 0.1698 -0.1629 -0.5422 0.0833 0.4100 -0.0252 199. (0.00008) RY*( 8) C 6 s( 22.44%)p 2.12( 47.61%)d 1.33( 29.95%) 200. (0.00007) RY*( 9) C 6 s( 32.81%)p 1.68( 55.04%)d 0.37( 12.16%) 201. (0.00004) RY*(10) C 6 s( 3.26%)p15.44( 50.27%)d14.27( 46.47%) 202. (0.00004) RY*(11) C 6 s( 11.41%)p 3.47( 39.58%)d 4.29( 49.00%) 203. (0.00004) RY*(12) C 6 s( 12.98%)p 4.33( 56.16%)d 2.38( 30.86%) 204. (0.00002) RY*(13) C 6 s( 0.57%)p32.06( 18.43%)d99.99( 80.99%) 205. (0.00000) RY*(14) C 6 s( 85.67%)p 0.04( 3.25%)d 0.13( 11.08%) 206. (0.00001) RY*(15) C 6 s( 42.15%)p 1.00( 42.10%)d 0.37( 15.75%) 207. (0.00000) RY*(16) C 6 s( 3.73%)p22.65( 84.49%)d 3.16( 11.78%) 208. (0.00000) RY*(17) C 6 s( 3.99%)p10.61( 42.36%)d13.43( 53.64%) 209. (0.00001) RY*(18) C 6 s( 0.94%)p23.00( 21.57%)d82.64( 77.49%) 210. (0.00000) RY*(19) C 6 s( 2.29%)p33.50( 76.56%)d 9.25( 21.15%) 211. (0.00001) RY*(20) C 6 s( 1.07%)p18.48( 19.78%)d73.91( 79.14%) 212. (0.00000) RY*(21) C 6 s( 0.32%)p49.55( 15.69%)d99.99( 84.00%) 213. (0.00001) RY*(22) C 6 s( 0.32%)p22.31( 7.24%)d99.99( 92.44%) 214. (0.00661) RY*( 1) C 7 s( 0.13%)p99.99( 91.67%)d64.48( 8.20%) 0.0000 -0.0164 0.0159 0.0272 0.0033 -0.0238 0.6871 0.0040 0.0326 0.0161 -0.5373 0.0529 -0.0168 -0.0123 0.3805 -0.0774 -0.0024 0.0101 0.1492 0.0210 -0.2178 0.0687 -0.0225 -0.0156 0.0601 -0.0043 0.0516 215. (0.00213) RY*( 2) C 7 s( 0.16%)p99.99( 98.56%)d 7.78( 1.28%) 0.0000 0.0105 0.0386 0.0032 -0.0057 0.0213 0.6311 -0.0422 -0.1034 0.0119 0.2953 -0.0390 -0.0489 -0.0241 -0.6889 0.0091 0.0889 0.0024 -0.0344 -0.0586 0.0113 0.0394 0.0187 0.0768 0.0086 -0.0093 -0.0087 216. (0.00160) RY*( 3) C 7 s( 0.02%)p99.99( 85.85%)d99.99( 14.13%) 0.0000 0.0007 0.0113 0.0089 -0.0012 0.0015 0.2470 0.1458 -0.0008 0.0025 0.6517 0.3071 0.0467 -0.0016 0.4679 0.1872 0.0325 0.0457 0.1599 -0.0552 0.0903 -0.0816 -0.0376 -0.1197 0.0380 -0.2720 -0.0675 217. (0.00088) RY*( 4) C 7 s( 49.13%)p 0.15( 7.61%)d 0.88( 43.27%) 0.0000 -0.0081 0.7008 0.0069 -0.0043 -0.0084 -0.1126 0.1039 0.0003 0.0064 0.0443 0.0234 -0.1295 -0.0048 -0.0655 -0.0822 0.1487 -0.3281 0.2980 0.3048 -0.2423 0.0076 -0.0420 0.0711 -0.1118 -0.1709 0.1899 218. (0.00047) RY*( 5) C 7 s( 10.26%)p 3.42( 35.11%)d 5.33( 54.63%) 0.0000 0.0008 0.3067 -0.0917 0.0104 -0.0060 0.0929 -0.2287 0.2748 0.0026 0.1978 -0.3091 0.1587 -0.0041 0.1437 0.0317 -0.1816 -0.2960 -0.1975 -0.1354 -0.0870 0.0118 0.2977 -0.2456 0.3586 0.3336 -0.0695 219. (0.00043) RY*( 6) C 7 s( 7.34%)p 4.95( 36.39%)d 7.66( 56.27%) 0.0000 0.0036 0.2526 -0.0962 0.0196 -0.0053 -0.0278 -0.1757 0.1917 0.0038 -0.1817 0.1517 -0.0366 0.0001 -0.1634 0.3978 -0.2304 0.4160 0.0524 0.3092 0.0078 -0.1247 0.0511 -0.0247 0.2038 -0.1991 -0.4374 220. (0.00021) RY*( 7) C 7 s( 23.88%)p 0.27( 6.54%)d 2.91( 69.59%) 0.0000 -0.0042 0.4867 0.0154 0.0406 -0.0267 0.0010 -0.0830 0.0034 0.0119 -0.1180 0.0065 -0.0841 -0.0026 0.1139 0.0359 0.1493 0.2151 -0.2448 -0.5734 0.3526 0.2014 -0.0759 0.2641 -0.0685 -0.1255 0.0046 221. (0.00016) RY*( 8) C 7 s( 3.30%)p 5.47( 18.05%)d23.82( 78.65%) 0.0000 -0.0246 0.0934 0.1341 -0.0755 -0.0056 0.0005 0.1061 0.0494 0.0087 0.0290 0.1333 0.0126 -0.0115 -0.0039 -0.3748 -0.0850 0.1760 0.1441 -0.2103 -0.0991 -0.6424 0.3586 0.3035 -0.0582 0.1694 -0.1238 222. (0.00009) RY*( 9) C 7 s( 3.64%)p16.21( 58.95%)d10.29( 37.42%) 223. (0.00007) RY*(10) C 7 s( 18.24%)p 2.83( 51.61%)d 1.65( 30.14%) 224. (0.00006) RY*(11) C 7 s( 5.20%)p 4.94( 25.65%)d13.31( 69.15%) 225. (0.00004) RY*(12) C 7 s( 5.55%)p 3.99( 22.15%)d13.03( 72.30%) 226. (0.00004) RY*(13) C 7 s( 0.48%)p99.99( 67.61%)d65.94( 31.91%) 227. (0.00002) RY*(14) C 7 s( 0.92%)p28.64( 26.32%)d79.17( 72.76%) 228. (0.00001) RY*(15) C 7 s( 62.86%)p 0.45( 28.11%)d 0.14( 9.03%) 229. (0.00001) RY*(16) C 7 s( 0.75%)p99.99( 81.35%)d23.85( 17.90%) 230. (0.00001) RY*(17) C 7 s( 0.12%)p68.29( 8.35%)d99.99( 91.53%) 231. (0.00000) RY*(18) C 7 s( 0.87%)p18.79( 16.42%)d94.67( 82.71%) 232. (0.00001) RY*(19) C 7 s( 0.04%)p99.99( 53.53%)d99.99( 46.43%) 233. (0.00001) RY*(20) C 7 s( 10.12%)p 7.14( 72.26%)d 1.74( 17.62%) 234. (0.00000) RY*(21) C 7 s( 0.50%)p12.82( 6.37%)d99.99( 93.13%) 235. (0.00000) RY*(22) C 7 s( 96.58%)p 0.02( 1.76%)d 0.02( 1.66%) 236. (0.00148) RY*( 1) H 8 s( 99.12%)p 0.01( 0.88%) 0.0024 0.9956 0.0029 -0.0655 0.0333 -0.0581 237. (0.00033) RY*( 2) H 8 s( 96.16%)p 0.04( 3.84%) 0.0012 -0.0199 0.9804 -0.0828 0.0451 -0.1717 238. (0.00019) RY*( 3) H 8 s( 0.82%)p99.99( 99.18%) 0.0013 0.0236 0.0872 0.2381 0.7714 0.5832 239. (0.00005) RY*( 4) H 8 s( 0.78%)p99.99( 99.22%) 240. (0.00005) RY*( 5) H 8 s( 3.14%)p30.81( 96.86%) 241. (0.00059) RY*( 1) H 9 s( 99.83%)p 0.00( 0.17%) 0.0018 0.9991 0.0003 0.0243 0.0062 -0.0328 242. (0.00021) RY*( 2) H 9 s( 0.30%)p99.99( 99.70%) 0.0003 0.0097 0.0539 0.2364 0.7515 0.6135 243. (0.00016) RY*( 3) H 9 s( 95.48%)p 0.05( 4.52%) 0.0034 -0.0085 0.9771 0.0580 0.0691 -0.1926 244. (0.00005) RY*( 4) H 9 s( 0.14%)p99.99( 99.86%) 245. (0.00005) RY*( 5) H 9 s( 4.30%)p22.25( 95.70%) 246. (0.00048) RY*( 1) H 10 s( 98.67%)p 0.01( 1.33%) 0.0030 0.9933 0.0086 0.1108 -0.0140 -0.0279 247. (0.00021) RY*( 2) H 10 s( 0.93%)p99.99( 99.07%) 0.0002 -0.0014 0.0962 0.2537 0.7417 0.6134 248. (0.00016) RY*( 3) H 10 s( 92.74%)p 0.08( 7.26%) 0.0042 -0.0373 0.9623 0.2130 -0.0771 -0.1459 249. (0.00005) RY*( 4) H 10 s( 6.40%)p14.63( 93.60%) 250. (0.00005) RY*( 5) H 10 s( 1.31%)p75.51( 98.69%) 251. (0.00050) RY*( 1) H 11 s( 99.54%)p 0.00( 0.46%) -0.0023 0.9977 -0.0041 -0.0578 0.0290 -0.0210 252. (0.00021) RY*( 2) H 11 s( 1.55%)p63.46( 98.45%) 0.0002 0.0065 0.1244 0.2431 0.7311 0.6253 253. (0.00017) RY*( 3) H 11 s( 92.27%)p 0.08( 7.73%) 0.0042 0.0192 0.9604 0.1211 -0.2455 0.0487 254. (0.00005) RY*( 4) H 11 s( 2.90%)p33.54( 97.10%) 255. (0.00005) RY*( 5) H 11 s( 3.79%)p25.41( 96.21%) 256. (0.00138) RY*( 1) H 12 s( 99.15%)p 0.01( 0.85%) -0.0027 0.9957 0.0024 0.0650 -0.0629 0.0189 257. (0.00022) RY*( 2) H 12 s( 96.17%)p 0.04( 3.83%) 0.0020 -0.0116 0.9806 0.0727 -0.0164 0.1810 258. (0.00019) RY*( 3) H 12 s( 1.39%)p71.08( 98.61%) -0.0001 -0.0213 0.1158 -0.2313 -0.7532 -0.6044 259. (0.00007) RY*( 4) H 12 s( 3.06%)p31.67( 96.94%) 260. (0.00004) RY*( 5) H 12 s( 0.27%)p99.99( 99.73%) 261. (0.00873) RY*( 1) C 13 s( 4.95%)p18.49( 91.58%)d 0.70( 3.47%) -0.0000 0.0306 0.0381 0.2171 0.0008 0.0255 -0.4896 0.0445 -0.0410 0.0335 -0.7390 -0.1018 -0.0251 0.0234 -0.3356 0.0033 -0.0164 -0.0605 -0.0999 -0.0064 -0.0495 -0.0717 -0.0043 -0.0034 0.0683 0.0790 -0.0501 262. (0.00318) RY*( 2) C 13 s( 25.96%)p 2.61( 67.88%)d 0.24( 6.16%) 0.0000 0.0012 0.5076 0.0404 -0.0161 0.0239 0.3796 0.1350 -0.0566 0.0042 -0.4304 0.0806 -0.0260 0.0163 0.4826 0.2946 -0.0172 -0.1340 0.1341 0.0731 0.0570 -0.0259 0.0254 0.0589 -0.0529 0.0763 -0.0601 263. (0.00286) RY*( 3) C 13 s( 8.77%)p10.05( 88.09%)d 0.36( 3.15%) -0.0000 0.0007 -0.0951 0.2803 -0.0052 -0.0275 -0.6289 -0.1137 0.0500 0.0053 0.2136 0.0210 -0.0594 0.0093 0.6290 0.1542 0.0004 -0.0764 0.0801 0.0382 -0.0075 -0.0160 -0.0152 -0.0151 0.0187 0.1052 -0.0746 264. (0.00268) RY*( 4) C 13 s( 57.88%)p 0.64( 37.30%)d 0.08( 4.82%) 0.0000 -0.0052 0.6670 -0.3655 -0.0167 -0.0012 -0.4024 0.2116 0.0169 0.0330 0.3023 -0.0918 -0.0836 0.0104 -0.2263 0.0227 -0.0788 -0.1002 0.1106 0.0331 0.1242 -0.0158 0.0349 0.0541 -0.0240 -0.0616 0.0256 265. (0.00133) RY*( 5) C 13 s( 17.84%)p 3.15( 56.16%)d 1.46( 26.00%) 0.0000 -0.0020 0.1923 0.3756 -0.0179 0.0027 -0.0184 0.2930 -0.0631 0.0057 0.1552 0.6353 -0.0612 -0.0094 -0.1620 0.1160 -0.0152 0.3291 -0.1445 0.0120 -0.2396 0.1575 0.0001 -0.1001 0.1487 0.0996 0.0802 266. (0.00116) RY*( 6) C 13 s( 40.94%)p 0.70( 28.63%)d 0.74( 30.43%) 0.0000 0.0014 0.2370 0.5941 -0.0169 0.0143 0.1418 -0.3803 -0.0650 0.0125 0.1913 -0.0901 -0.0375 -0.0031 -0.2530 -0.0800 -0.0233 -0.2522 0.3126 -0.2377 0.0419 -0.1126 0.1845 0.1500 -0.0464 0.0941 0.0665 267. (0.00089) RY*( 7) C 13 s( 5.79%)p13.83( 80.12%)d 2.43( 14.08%) -0.0000 0.0053 -0.1477 0.1898 -0.0087 -0.0004 0.0726 0.2121 -0.0067 -0.0028 0.1709 -0.2983 0.0383 -0.0047 -0.2156 0.7647 0.0017 -0.0229 -0.0871 0.0428 0.1442 -0.2145 -0.0594 -0.1779 0.0236 -0.1506 -0.0755 268. (0.00074) RY*( 8) C 13 s( 8.41%)p 9.61( 80.83%)d 1.28( 10.77%) 0.0000 -0.0031 -0.1181 0.2645 -0.0125 -0.0019 0.0701 0.7477 -0.0120 -0.0056 0.0783 -0.3194 0.0379 0.0005 0.0889 -0.3537 0.0395 -0.1567 0.1584 -0.0433 0.0195 0.0886 -0.0437 0.1075 0.1601 0.0886 -0.0305 269. (0.00039) RY*( 9) C 13 s( 7.71%)p 2.83( 21.80%)d 9.14( 70.49%) 0.0000 -0.0192 0.1804 0.2067 0.0386 0.0010 0.0287 -0.1913 -0.2692 -0.0050 0.0463 -0.0461 0.2272 0.0014 -0.0132 -0.2124 0.0829 -0.0196 -0.1339 0.4522 0.4172 0.1957 -0.3182 -0.2901 0.2207 -0.1110 -0.1528 270. (0.00033) RY*(10) C 13 s( 5.86%)p 3.01( 17.65%)d13.06( 76.49%) 0.0000 -0.0281 0.2134 0.1078 0.0246 -0.0002 -0.0183 -0.0721 -0.0776 0.0067 -0.0632 -0.3573 0.0029 -0.0010 0.1721 -0.0588 0.0134 0.4186 0.0190 -0.3752 -0.2593 0.1739 -0.0170 -0.2107 0.0851 -0.5407 0.0826 271. (0.00030) RY*(11) C 13 s( 7.52%)p 4.93( 37.09%)d 7.36( 55.39%) 0.0000 -0.0106 0.1158 0.2478 0.0167 -0.0065 0.0763 0.0444 0.3019 0.0008 0.0423 -0.1722 -0.3940 0.0032 0.0458 -0.2041 -0.2039 0.1148 -0.4623 0.2345 0.0602 -0.1049 0.0368 -0.0388 -0.5019 -0.0396 -0.0323 272. (0.00022) RY*(12) C 13 s( 2.79%)p 4.66( 12.98%)d30.22( 84.23%) -0.0000 0.0124 0.0943 -0.0797 0.1117 -0.0029 0.0589 -0.0773 -0.1412 -0.0129 0.0547 -0.2981 -0.0628 -0.0066 0.0207 -0.0605 -0.0168 0.5036 0.1084 0.1333 -0.1266 -0.3802 0.0622 -0.1376 0.2114 0.5668 -0.0990 273. (0.00018) RY*(13) C 13 s( 0.25%)p65.67( 16.35%)d99.99( 83.40%) -0.0000 0.0215 0.0039 0.0067 0.0443 0.0096 -0.0087 0.0991 0.0045 0.0020 -0.0188 0.3014 0.0013 0.0049 0.1044 -0.2266 0.0065 -0.0212 -0.0778 -0.2324 0.2653 -0.7477 -0.0139 -0.0954 0.1881 -0.3128 -0.0374 274. (0.00010) RY*(14) C 13 s( 0.88%)p 2.30( 2.03%)d99.99( 97.09%) 0.0000 -0.0100 -0.0301 0.0883 0.0057 0.0202 -0.0262 -0.0390 0.1032 -0.0139 -0.0276 0.0033 0.0104 -0.0070 -0.0322 0.0695 -0.0024 0.4171 0.1439 0.2275 0.1656 -0.0320 -0.1330 0.7745 0.1014 -0.2370 -0.1096 275. (0.00009) RY*(15) C 13 s( 0.86%)p26.86( 23.20%)d87.92( 75.93%) 276. (0.00005) RY*(16) C 13 s( 1.20%)p41.26( 49.49%)d41.11( 49.31%) 277. (0.00003) RY*(17) C 13 s( 8.99%)p 6.68( 60.04%)d 3.44( 30.96%) 278. (0.00003) RY*(18) C 13 s( 2.32%)p 9.86( 22.85%)d32.29( 74.83%) 279. (0.00001) RY*(19) C 13 s( 89.95%)p 0.06( 5.66%)d 0.05( 4.39%) 280. (0.00001) RY*(20) C 13 s( 0.70%)p 5.31( 3.72%)d99.99( 95.58%) 281. (0.00000) RY*(21) C 13 s( 0.09%)p99.99( 94.74%)d60.68( 5.18%) 282. (0.00000) RY*(22) C 13 s( 0.48%)p 4.26( 2.04%)d99.99( 97.48%) 283. (0.00673) RY*( 1) C 14 s( 0.09%)p99.99( 91.63%)d94.43( 8.29%) -0.0000 -0.0166 -0.0095 0.0209 0.0086 -0.0072 0.3935 -0.0771 -0.0110 0.0243 -0.7791 0.0287 -0.0322 0.0160 -0.3805 0.0260 -0.0096 0.0147 0.1938 -0.0063 0.1048 -0.0328 -0.0315 -0.0396 0.1541 0.0554 -0.0600 284. (0.00216) RY*( 2) C 14 s( 3.35%)p28.19( 94.40%)d 0.67( 2.26%) 0.0000 0.0076 0.1819 0.0170 -0.0072 -0.0313 -0.7770 -0.0052 0.1367 -0.0077 -0.1425 0.0758 0.0658 -0.0045 -0.5218 -0.1335 -0.0042 -0.0204 -0.0076 0.0741 0.0431 0.0217 0.0049 -0.0747 0.0326 -0.0639 0.0594 285. (0.00185) RY*( 3) C 14 s( 1.63%)p55.08( 89.71%)d 5.32( 8.66%) -0.0000 -0.0081 0.1262 0.0156 0.0066 0.0123 0.4265 -0.0840 -0.0415 0.0074 0.5137 0.1187 -0.0212 0.0043 -0.5824 -0.2886 -0.0724 -0.1546 -0.0271 0.1202 0.0778 -0.0475 0.0311 -0.0774 0.1020 -0.1049 0.1044 286. (0.00092) RY*( 4) C 14 s( 51.11%)p 0.18( 9.43%)d 0.77( 39.46%) 0.0000 -0.0084 0.7146 -0.0133 -0.0107 -0.0023 0.0282 -0.0719 0.1081 0.0113 0.0149 -0.0978 -0.0616 0.0038 0.2477 0.0024 -0.0396 -0.2526 0.1660 -0.2185 0.0673 0.1983 -0.2003 -0.2916 0.2881 0.0374 -0.0461 287. (0.00052) RY*( 5) C 14 s( 3.64%)p 9.00( 32.77%)d17.47( 63.59%) -0.0000 0.0009 0.1857 -0.0431 -0.0082 -0.0021 0.0022 0.1259 -0.1917 0.0020 0.1000 -0.0813 -0.0688 0.0067 -0.2388 0.4095 -0.1704 0.1629 0.2538 -0.5025 -0.1659 -0.2811 0.0671 -0.0056 -0.3123 -0.2841 -0.0561 288. (0.00048) RY*( 6) C 14 s( 5.86%)p 6.15( 36.02%)d 9.93( 58.12%) 0.0000 0.0052 0.2385 -0.0373 0.0168 -0.0008 -0.0341 0.3553 -0.3199 0.0060 -0.0775 0.2473 -0.2161 -0.0009 0.0892 -0.0824 -0.0428 -0.3150 0.1842 0.1714 0.3231 -0.0106 0.2863 0.2118 -0.3432 0.2437 0.1008 289. (0.00021) RY*( 7) C 14 s( 26.77%)p 0.19( 5.16%)d 2.54( 68.06%) 0.0000 -0.0145 0.5172 0.0036 0.0008 -0.0059 0.1433 -0.0448 0.0667 0.0266 -0.1280 0.0456 -0.0209 0.0124 0.0452 -0.0450 -0.0273 0.5025 -0.3077 0.3071 -0.1411 0.1284 -0.0004 0.2909 -0.2188 -0.2308 0.1301 290. (0.00017) RY*( 8) C 14 s( 4.66%)p 5.26( 24.50%)d15.22( 70.84%) 0.0000 -0.0211 -0.0972 0.1801 -0.0651 -0.0127 -0.0698 -0.3706 -0.2810 -0.0032 0.0086 -0.1149 0.0305 -0.0018 -0.0078 0.0488 0.0839 -0.2244 0.2230 -0.0689 0.1422 0.3712 -0.2380 0.4851 -0.0159 -0.3498 0.1761 291. (0.00010) RY*( 9) C 14 s( 0.38%)p72.18( 27.52%)d99.99( 72.10%) -0.0000 0.0032 0.0452 -0.0321 -0.0270 0.0002 0.0442 -0.0473 0.1688 -0.0019 0.1510 0.0254 0.0484 0.0073 -0.2611 0.3800 0.0633 0.1159 -0.2535 -0.2436 0.2730 0.3113 -0.1075 0.2475 -0.0868 0.5598 -0.1370 292. (0.00007) RY*(10) C 14 s( 1.69%)p 5.04( 8.51%)d53.22( 89.80%) 293. (0.00005) RY*(11) C 14 s( 3.24%)p17.19( 55.70%)d12.67( 41.06%) 294. (0.00004) RY*(12) C 14 s( 5.85%)p10.39( 60.75%)d 5.71( 33.40%) 295. (0.00004) RY*(13) C 14 s( 2.26%)p 6.77( 15.33%)d36.39( 82.41%) 296. (0.00002) RY*(14) C 14 s( 3.24%)p26.22( 85.01%)d 3.62( 11.75%) 297. (0.00001) RY*(15) C 14 s( 0.99%)p95.03( 94.48%)d 4.56( 4.53%) 298. (0.00001) RY*(16) C 14 s( 0.26%)p29.26( 7.73%)d99.99( 92.00%) 299. (0.00002) RY*(17) C 14 s( 3.83%)p18.96( 72.61%)d 6.15( 23.56%) 300. (0.00000) RY*(18) C 14 s( 0.43%)p29.36( 12.76%)d99.99( 86.81%) 301. (0.00001) RY*(19) C 14 s( 0.40%)p99.99( 54.58%)d99.99( 45.02%) 302. (0.00000) RY*(20) C 14 s( 95.17%)p 0.03( 3.08%)d 0.02( 1.75%) 303. (0.00000) RY*(21) C 14 s( 85.15%)p 0.14( 11.76%)d 0.04( 3.09%) 304. (0.00000) RY*(22) C 14 s( 0.10%)p68.81( 6.76%)d99.99( 93.15%) 305. (0.00658) RY*( 1) C 15 s( 0.58%)p99.99( 90.41%)d15.58( 9.01%) 0.0000 -0.0224 0.0524 -0.0500 -0.0055 -0.0331 0.9446 -0.0544 0.0371 -0.0001 -0.0619 -0.0391 0.0286 -0.0004 -0.0006 -0.0135 0.0100 -0.0250 0.0439 -0.0139 0.0185 -0.0600 0.1286 0.0550 -0.2474 0.0169 0.0487 306. (0.00212) RY*( 2) C 15 s( 0.41%)p99.99( 99.49%)d 0.25( 0.10%) -0.0000 -0.0002 0.0490 -0.0400 -0.0071 0.0019 0.0536 0.0087 -0.0056 0.0414 0.8531 -0.1532 -0.1823 0.0217 0.4362 -0.0694 -0.1012 0.0015 0.0032 0.0010 0.0034 -0.0143 0.0066 -0.0161 0.0122 0.0162 -0.0084 307. (0.00110) RY*( 3) C 15 s( 0.10%)p99.99( 83.88%)d99.99( 16.02%) 0.0000 -0.0006 0.0283 -0.0143 0.0030 0.0006 0.0255 -0.0108 0.0064 -0.0068 0.3976 0.1676 0.0324 0.0124 -0.7656 -0.2473 -0.0573 -0.1651 0.0706 0.3294 -0.1344 0.0107 0.0127 0.0096 0.0099 0.0305 0.0031 308. (0.00081) RY*( 4) C 15 s( 58.07%)p 0.07( 4.19%)d 0.65( 37.75%) -0.0000 0.0079 0.7578 -0.0778 0.0155 0.0130 0.1022 -0.0320 -0.1408 -0.0025 -0.0491 0.0425 0.0040 -0.0005 -0.0129 0.0763 -0.0135 0.0367 -0.0644 -0.0012 -0.0155 0.1138 -0.0818 -0.4224 0.3605 0.1759 -0.1128 309. (0.00041) RY*( 5) C 15 s( 5.60%)p 4.54( 25.47%)d12.30( 68.93%) -0.0000 -0.0018 0.2025 0.1186 0.0310 0.0074 -0.0961 -0.0938 -0.0217 -0.0051 0.0036 -0.3036 0.2550 0.0015 0.0189 -0.1863 0.2092 -0.2409 0.5551 -0.1099 0.2835 0.2333 0.1409 0.2511 0.0426 0.2115 0.2163 310. (0.00038) RY*( 6) C 15 s( 0.92%)p 9.99( 9.20%)d97.52( 89.87%) -0.0000 -0.0002 0.0960 -0.0012 -0.0025 0.0038 -0.0455 -0.0881 0.0025 0.0019 0.0326 -0.1601 0.2289 -0.0066 -0.0428 -0.0239 -0.0257 -0.1099 0.3181 -0.0730 0.1708 -0.4335 -0.2384 -0.2874 -0.1867 -0.5389 -0.3135 311. (0.00016) RY*( 7) C 15 s( 13.53%)p 1.10( 14.95%)d 5.28( 71.51%) -0.0000 0.0204 0.3060 -0.1927 0.0645 0.0282 -0.0880 0.2381 -0.0216 -0.0007 0.0364 0.1343 0.0587 0.0003 -0.0272 0.2423 -0.0392 -0.0141 -0.0105 -0.0342 0.0369 -0.6206 0.1623 0.5173 0.0269 0.1773 -0.0315 312. (0.00009) RY*( 8) C 15 s( 15.57%)p 3.66( 56.97%)d 1.76( 27.46%) 313. (0.00007) RY*( 9) C 15 s( 5.40%)p 7.44( 40.19%)d10.07( 54.41%) 314. (0.00005) RY*(10) C 15 s( 3.96%)p17.81( 70.58%)d 6.42( 25.45%) 315. (0.00004) RY*(11) C 15 s( 10.60%)p 1.31( 13.87%)d 7.12( 75.53%) 316. (0.00003) RY*(12) C 15 s( 23.96%)p 2.52( 60.39%)d 0.65( 15.66%) 317. (0.00001) RY*(13) C 15 s( 12.84%)p 3.92( 50.34%)d 2.87( 36.82%) 318. (0.00002) RY*(14) C 15 s( 2.52%)p14.40( 36.35%)d24.22( 61.13%) 319. (0.00000) RY*(15) C 15 s( 0.24%)p82.27( 19.51%)d99.99( 80.25%) 320. (0.00000) RY*(16) C 15 s( 0.03%)p99.99( 5.50%)d99.99( 94.46%) 321. (0.00001) RY*(17) C 15 s( 52.89%)p 0.51( 27.19%)d 0.38( 19.92%) 322. (0.00001) RY*(18) C 15 s( 5.32%)p 2.69( 14.28%)d15.13( 80.41%) 323. (0.00000) RY*(19) C 15 s( 72.90%)p 0.13( 9.42%)d 0.24( 17.68%) 324. (0.00000) RY*(20) C 15 s( 1.20%)p75.07( 89.96%)d 7.38( 8.85%) 325. (0.00000) RY*(21) C 15 s( 10.31%)p 6.10( 62.94%)d 2.59( 26.75%) 326. (0.00000) RY*(22) C 15 s( 3.18%)p 4.75( 15.09%)d25.71( 81.73%) 327. (0.00631) RY*( 1) C 16 s( 1.04%)p86.23( 89.52%)d 9.09( 9.44%) 0.0000 -0.0214 0.0776 -0.0621 -0.0063 -0.0174 0.5062 0.0575 0.0180 -0.0235 0.6948 0.0628 0.0306 -0.0127 0.3814 0.0303 0.0170 0.0649 -0.2383 0.0325 -0.1217 -0.0176 -0.0417 -0.0345 0.1067 0.0372 -0.0393 328. (0.00219) RY*( 2) C 16 s( 0.01%)p99.99( 99.54%)d35.40( 0.45%) -0.0000 0.0001 0.0105 -0.0038 -0.0011 0.0406 0.8105 0.0883 -0.1991 -0.0232 -0.4614 -0.0568 0.1137 -0.0110 -0.2376 -0.0220 0.0529 0.0147 -0.0073 0.0100 -0.0091 -0.0192 0.0150 0.0483 -0.0312 -0.0076 0.0078 329. (0.00105) RY*( 3) C 16 s( 0.09%)p99.99( 85.79%)d99.99( 14.11%) 0.0000 0.0008 0.0304 -0.0042 0.0023 0.0009 -0.0072 0.0321 -0.0046 0.0069 -0.4126 0.1287 -0.0554 -0.0134 0.7713 -0.2507 0.0944 0.0673 -0.0060 -0.1760 0.0655 -0.1753 0.0650 -0.1214 0.0504 -0.2101 0.0702 330. (0.00084) RY*( 4) C 16 s( 47.37%)p 0.06( 2.83%)d 1.05( 49.80%) -0.0000 0.0058 0.6801 -0.1028 0.0228 0.0043 0.0493 0.0288 -0.0525 0.0066 0.1173 0.0452 -0.0668 0.0046 -0.0020 -0.0065 -0.0430 -0.4406 0.3457 -0.2200 0.1864 -0.1515 0.1442 0.1878 -0.1467 0.0109 -0.0243 331. (0.00058) RY*( 5) C 16 s( 0.00%)p 1.00( 47.55%)d 1.10( 52.45%) 0.0000 -0.0005 0.0005 0.0035 -0.0024 -0.0033 0.0404 0.5262 0.2637 0.0011 -0.0151 -0.2816 -0.1515 0.0019 -0.0399 -0.1352 -0.0714 -0.1459 0.2023 -0.0052 0.1892 0.0979 -0.2691 -0.2606 0.5077 0.0264 -0.1341 332. (0.00039) RY*( 6) C 16 s( 1.19%)p 1.81( 2.16%)d80.97( 96.65%) -0.0000 -0.0008 0.0248 0.1022 0.0295 0.0007 0.0091 0.0375 0.0297 0.0046 0.0090 0.0864 -0.0341 -0.0080 -0.0365 -0.0954 0.0027 0.2680 0.2635 -0.5595 -0.4563 0.2773 0.1561 0.1628 0.2406 0.2832 0.1951 333. (0.00013) RY*( 7) C 16 s( 34.48%)p 0.21( 7.11%)d 1.69( 58.41%) -0.0000 0.0162 0.5731 -0.1047 -0.0717 0.0181 -0.0908 -0.0234 -0.0617 0.0224 -0.1430 0.0462 -0.1474 0.0131 -0.0868 0.0091 -0.0748 0.5016 -0.1798 0.2506 -0.0822 -0.1466 0.0299 -0.3039 0.1195 0.3009 -0.1050 334. (0.00010) RY*( 8) C 16 s( 25.80%)p 1.23( 31.80%)d 1.64( 42.41%) -0.0000 -0.0179 0.2390 0.4331 -0.1137 -0.0049 -0.0732 0.2654 -0.1937 -0.0041 -0.0950 0.2567 -0.2221 -0.0012 -0.0068 0.2590 -0.1151 -0.1370 -0.3458 0.0138 -0.1692 0.2597 -0.1963 0.1604 0.0785 -0.3383 0.0678 335. (0.00006) RY*( 9) C 16 s( 0.16%)p99.99( 68.61%)d99.99( 31.23%) 336. (0.00003) RY*(10) C 16 s( 1.02%)p30.20( 30.91%)d66.52( 68.07%) 337. (0.00002) RY*(11) C 16 s( 22.76%)p 2.56( 58.24%)d 0.84( 19.00%) 338. (0.00002) RY*(12) C 16 s( 3.46%)p 7.58( 26.21%)d20.33( 70.33%) 339. (0.00000) RY*(13) C 16 s( 90.73%)p 0.06( 5.74%)d 0.04( 3.53%) 340. (0.00000) RY*(14) C 16 s( 7.01%)p 3.10( 21.75%)d10.16( 71.24%) 341. (0.00000) RY*(15) C 16 s( 12.24%)p 2.15( 26.29%)d 5.02( 61.47%) 342. (0.00000) RY*(16) C 16 s( 36.39%)p 0.48( 17.63%)d 1.26( 45.98%) 343. (0.00000) RY*(17) C 16 s( 1.41%)p 8.07( 11.37%)d61.96( 87.23%) 344. (0.00000) RY*(18) C 16 s( 6.13%)p13.05( 79.96%)d 2.27( 13.91%) 345. (0.00001) RY*(19) C 16 s( 2.56%)p15.76( 40.36%)d22.29( 57.08%) 346. (0.00000) RY*(20) C 16 s( 4.76%)p10.58( 50.38%)d 9.42( 44.86%) 347. (0.00000) RY*(21) C 16 s( 1.00%)p95.17( 95.38%)d 3.61( 3.61%) 348. (0.00000) RY*(22) C 16 s( 0.51%)p 2.04( 1.05%)d99.99( 98.44%) 349. (0.00653) RY*( 1) C 17 s( 0.47%)p99.99( 89.71%)d20.81( 9.82%) 0.0000 -0.0228 0.0464 -0.0451 -0.0032 0.0143 -0.4381 0.0038 0.0036 -0.0259 0.7367 -0.0652 0.0340 -0.0138 0.3939 -0.0140 0.0221 -0.0755 0.2173 -0.0421 0.1207 -0.0127 -0.0548 -0.0472 0.1449 0.0356 -0.0355 350. (0.00205) RY*( 2) C 17 s( 0.11%)p99.99( 99.81%)d 0.71( 0.08%) 0.0000 0.0004 -0.0022 0.0303 0.0137 -0.0420 -0.8508 0.1316 0.2019 -0.0185 -0.3682 0.0558 0.0839 -0.0108 -0.2561 0.0216 0.0475 -0.0046 0.0023 -0.0061 0.0068 0.0167 -0.0036 0.0084 -0.0067 -0.0124 0.0106 351. (0.00106) RY*( 3) C 17 s( 1.57%)p53.30( 83.63%)d 9.43( 14.80%) 0.0000 0.0022 0.1136 -0.0527 -0.0003 -0.0014 -0.0535 0.0234 0.0041 0.0065 -0.4079 -0.0961 -0.0639 -0.0102 0.7543 0.2827 0.0644 0.0159 -0.0313 0.1410 -0.1023 -0.2143 0.0702 -0.1069 0.0224 -0.2227 0.0635 352. (0.00075) RY*( 4) C 17 s( 54.70%)p 0.11( 5.89%)d 0.72( 39.42%) -0.0000 0.0066 0.7354 -0.0774 0.0109 -0.0075 -0.0521 -0.0335 0.1043 0.0071 0.1516 -0.0227 -0.0989 0.0058 -0.0615 -0.0645 -0.0528 0.3195 -0.2218 0.1597 -0.1115 -0.1518 0.1410 0.3009 -0.2541 0.0782 -0.0287 353. (0.00048) RY*( 5) C 17 s( 1.36%)p25.44( 34.60%)d47.09( 64.04%) -0.0000 -0.0023 0.0135 0.1125 0.0277 -0.0036 0.0445 -0.4124 0.2845 -0.0002 -0.0742 -0.2217 0.1287 0.0020 0.0173 -0.1328 0.0624 -0.2135 0.4627 -0.1961 0.1487 -0.1058 0.1979 0.1600 -0.4518 -0.1638 0.1150 354. (0.00039) RY*( 6) C 17 s( 0.00%)p 1.00( 5.54%)d17.04( 94.45%) 0.0000 0.0017 -0.0004 0.0048 0.0034 -0.0001 -0.0070 0.0183 -0.0309 -0.0042 0.0652 -0.0591 0.0399 0.0074 -0.1130 0.1335 -0.1187 0.3921 0.1590 -0.5892 -0.4464 -0.2394 -0.1099 -0.1695 0.0244 -0.2890 -0.1922 355. (0.00012) RY*( 7) C 17 s( 17.02%)p 0.29( 5.00%)d 4.58( 77.98%) -0.0000 0.0201 0.4016 -0.0898 0.0219 -0.0144 0.0628 0.0724 0.0661 0.0243 -0.1075 0.0688 -0.1179 0.0127 -0.0447 0.0276 -0.0498 -0.5086 0.0464 -0.3133 0.0194 -0.1734 0.0769 -0.4382 0.0709 0.4081 -0.1446 356. (0.00009) RY*( 8) C 17 s( 22.08%)p 1.38( 30.46%)d 2.15( 47.46%) 357. (0.00007) RY*( 9) C 17 s( 2.87%)p18.95( 54.43%)d14.87( 42.70%) 358. (0.00006) RY*(10) C 17 s( 1.07%)p43.55( 46.81%)d48.49( 52.11%) 359. (0.00003) RY*(11) C 17 s( 4.89%)p13.68( 66.87%)d 5.78( 28.24%) 360. (0.00004) RY*(12) C 17 s( 20.85%)p 0.42( 8.71%)d 3.38( 70.44%) 361. (0.00002) RY*(13) C 17 s( 4.41%)p 6.54( 28.85%)d15.12( 66.74%) 362. (0.00001) RY*(14) C 17 s( 69.62%)p 0.28( 19.49%)d 0.16( 10.90%) 363. (0.00001) RY*(15) C 17 s( 2.53%)p33.83( 85.65%)d 4.67( 11.82%) 364. (0.00000) RY*(16) C 17 s( 0.08%)p94.32( 7.51%)d99.99( 92.41%) 365. (0.00000) RY*(17) C 17 s( 88.01%)p 0.04( 3.20%)d 0.10( 8.79%) 366. (0.00000) RY*(18) C 17 s( 1.29%)p10.85( 13.97%)d65.81( 84.74%) 367. (0.00001) RY*(19) C 17 s( 3.73%)p 9.77( 36.41%)d16.06( 59.86%) 368. (0.00000) RY*(20) C 17 s( 0.54%)p99.99( 92.81%)d12.21( 6.65%) 369. (0.00000) RY*(21) C 17 s( 2.37%)p32.59( 77.09%)d 8.69( 20.55%) 370. (0.00000) RY*(22) C 17 s( 0.58%)p 6.42( 3.72%)d99.99( 95.70%) 371. (0.00706) RY*( 1) C 18 s( 0.08%)p99.99( 91.89%)d97.33( 8.03%) -0.0000 0.0175 0.0069 -0.0150 -0.0157 -0.0331 0.9518 -0.0316 0.0340 -0.0016 -0.0287 0.0314 0.0206 -0.0032 0.0817 0.0249 0.0156 -0.0173 -0.0314 0.0041 -0.0140 0.0569 -0.1480 0.0023 0.2285 -0.0209 -0.0315 372. (0.00210) RY*( 2) C 18 s( 0.09%)p99.99( 98.91%)d11.02( 1.00%) 0.0000 0.0091 0.0284 -0.0018 -0.0037 -0.0004 -0.0015 -0.0164 -0.0035 -0.0307 -0.8713 0.0396 0.1537 -0.0165 -0.4432 0.0215 0.0803 0.0661 0.0271 0.0428 0.0111 0.0441 -0.0133 -0.0241 0.0134 -0.0030 0.0030 373. (0.00139) RY*( 3) C 18 s( 3.39%)p24.26( 82.21%)d 4.25( 14.40%) 0.0000 -0.0026 0.1831 -0.0186 -0.0053 0.0061 -0.0652 0.0044 -0.0392 0.0049 -0.3921 -0.0698 0.0290 -0.0074 0.7966 0.1454 0.0307 -0.0807 0.0042 0.2748 -0.1526 -0.0896 -0.0544 0.0431 -0.1233 -0.0572 -0.0859 374. (0.00090) RY*( 4) C 18 s( 40.93%)p 0.28( 11.31%)d 1.17( 47.76%) 0.0000 -0.0076 0.6388 0.0279 -0.0187 0.0101 0.1243 -0.0448 -0.1307 -0.0018 0.0885 -0.0386 0.1044 0.0031 -0.1421 -0.1919 0.0360 0.0952 -0.1507 0.0220 -0.0702 -0.0463 0.1469 0.5211 -0.3399 -0.0216 0.1707 375. (0.00054) RY*( 5) C 18 s( 4.21%)p 5.97( 25.11%)d16.81( 70.69%) 0.0000 0.0004 0.2029 -0.0243 -0.0165 0.0034 0.0502 -0.0142 -0.0416 0.0057 0.0628 -0.1484 -0.0002 -0.0123 -0.1500 0.4394 -0.0697 0.0694 0.0833 -0.2026 0.0975 -0.4622 -0.1226 -0.2145 -0.1895 -0.5342 -0.2206 376. (0.00041) RY*( 6) C 18 s( 10.83%)p 3.51( 37.98%)d 4.72( 51.18%) 0.0000 0.0024 0.3282 -0.0222 0.0110 0.0086 -0.0076 0.0020 -0.1364 0.0010 -0.0426 0.4081 -0.3757 0.0030 -0.0068 0.1600 -0.1608 -0.2527 0.5691 -0.0278 0.2689 0.0343 0.0469 0.0646 0.1277 0.1613 0.0338 377. (0.00020) RY*( 7) C 18 s( 25.05%)p 0.38( 9.50%)d 2.61( 65.45%) 0.0000 -0.0078 0.4988 -0.0410 0.0043 0.0251 -0.1260 0.0122 -0.1226 0.0126 0.1217 0.0655 0.1464 0.0038 -0.0001 0.1437 0.0441 0.4065 -0.1452 0.1085 -0.0166 0.3784 -0.1832 -0.4181 0.3035 0.0869 -0.0697 378. (0.00014) RY*( 8) C 18 s( 12.40%)p 2.80( 34.69%)d 4.27( 52.92%) 0.0000 -0.0181 0.1290 0.3245 -0.0414 0.0144 0.0486 0.3011 0.1192 -0.0084 -0.0674 -0.3112 -0.2033 -0.0039 0.0265 -0.2875 -0.1152 -0.1858 0.1351 -0.0507 0.0428 0.4067 -0.0159 -0.2838 -0.1807 -0.3710 0.2356 379. (0.00010) RY*( 9) C 18 s( 4.04%)p10.21( 41.26%)d13.53( 54.70%) 380. (0.00007) RY*(10) C 18 s( 5.85%)p 8.85( 51.79%)d 7.24( 42.36%) 381. (0.00005) RY*(11) C 18 s( 4.32%)p 2.92( 12.62%)d19.21( 83.06%) 382. (0.00005) RY*(12) C 18 s( 2.57%)p15.21( 39.16%)d22.63( 58.26%) 383. (0.00003) RY*(13) C 18 s( 0.86%)p67.58( 58.36%)d47.22( 40.78%) 384. (0.00002) RY*(14) C 18 s( 5.40%)p15.47( 83.46%)d 2.07( 11.15%) 385. (0.00001) RY*(15) C 18 s( 0.78%)p42.89( 33.50%)d84.16( 65.72%) 386. (0.00002) RY*(16) C 18 s( 2.59%)p16.83( 43.66%)d20.72( 53.75%) 387. (0.00001) RY*(17) C 18 s( 1.57%)p16.05( 25.28%)d46.45( 73.14%) 388. (0.00000) RY*(18) C 18 s( 1.76%)p10.27( 18.06%)d45.59( 80.18%) 389. (0.00000) RY*(19) C 18 s( 94.02%)p 0.04( 3.96%)d 0.02( 2.02%) 390. (0.00000) RY*(20) C 18 s( 74.84%)p 0.20( 15.03%)d 0.14( 10.13%) 391. (0.00000) RY*(21) C 18 s( 3.93%)p17.57( 69.05%)d 6.87( 27.02%) 392. (0.00000) RY*(22) C 18 s( 0.58%)p23.23( 13.38%)d99.99( 86.04%) 393. (0.00057) RY*( 1) H 19 s( 99.60%)p 0.00( 0.40%) -0.0025 0.9980 -0.0027 -0.0593 -0.0024 -0.0219 394. (0.00020) RY*( 2) H 19 s( 2.58%)p37.70( 97.42%) 0.0003 0.0170 0.1598 -0.0233 -0.4685 0.8684 395. (0.00019) RY*( 3) H 19 s( 89.14%)p 0.12( 10.86%) 0.0039 0.0119 0.9441 0.2387 -0.0819 -0.2118 396. (0.00005) RY*( 4) H 19 s( 2.78%)p35.01( 97.22%) 397. (0.00004) RY*( 5) H 19 s( 5.93%)p15.87( 94.07%) 398. (0.00051) RY*( 1) H 20 s( 99.31%)p 0.01( 0.69%) -0.0022 0.9965 -0.0069 -0.0252 0.0356 0.0710 399. (0.00022) RY*( 2) H 20 s( 4.38%)p21.82( 95.62%) 0.0008 0.0501 0.2032 0.0449 0.4234 -0.8803 400. (0.00017) RY*( 3) H 20 s( 87.67%)p 0.14( 12.33%) 0.0048 0.0159 0.9362 0.1500 -0.3080 0.0766 401. (0.00005) RY*( 4) H 20 s( 5.99%)p15.69( 94.01%) 402. (0.00005) RY*( 5) H 20 s( 2.69%)p36.21( 97.31%) 403. (0.00046) RY*( 1) H 21 s( 98.83%)p 0.01( 1.17%) 0.0028 0.9941 0.0090 -0.0498 -0.0785 -0.0556 404. (0.00022) RY*( 2) H 21 s( 0.11%)p99.99( 99.89%) 0.0001 0.0103 0.0311 -0.0327 -0.4696 0.8817 405. (0.00016) RY*( 3) H 21 s( 93.36%)p 0.07( 6.64%) 0.0043 -0.0367 0.9655 -0.1348 -0.1754 -0.1320 406. (0.00005) RY*( 4) H 21 s( 5.54%)p17.06( 94.46%) 407. (0.00005) RY*( 5) H 21 s( 2.21%)p44.28( 97.79%) 408. (0.00055) RY*( 1) H 22 s( 99.75%)p 0.00( 0.25%) 0.0020 0.9987 0.0011 -0.0477 -0.0130 -0.0088 409. (0.00021) RY*( 2) H 22 s( 0.02%)p99.99( 99.98%) -0.0001 0.0008 0.0152 -0.0192 -0.4640 0.8855 410. (0.00017) RY*( 3) H 22 s( 96.00%)p 0.04( 4.00%) 0.0033 -0.0104 0.9798 -0.1985 0.0218 -0.0096 411. (0.00005) RY*( 4) H 22 s( 0.05%)p99.99( 99.95%) 412. (0.00005) RY*( 5) H 22 s( 4.22%)p22.69( 95.78%) 413. (0.00116) RY*( 1) H 23 s( 98.84%)p 0.01( 1.16%) 0.0026 0.9942 0.0040 -0.0505 0.0725 0.0616 414. (0.00028) RY*( 2) H 23 s( 94.95%)p 0.05( 5.05%) 0.0017 -0.0255 0.9741 -0.1843 0.0846 0.0967 415. (0.00021) RY*( 3) H 23 s( 0.32%)p99.99( 99.68%) 0.0006 0.0211 0.0528 0.0343 0.4760 -0.8769 416. (0.00005) RY*( 4) H 23 s( 2.26%)p43.22( 97.74%) 417. (0.00005) RY*( 5) H 23 s( 3.65%)p26.42( 96.35%) 418. (0.00935) RY*( 1) C 24 s( 10.11%)p 8.67( 87.72%)d 0.21( 2.16%) 0.0000 0.0259 0.2573 0.1851 -0.0039 0.0216 -0.3189 0.1590 -0.0274 -0.0392 0.8559 0.0749 0.0443 0.0330 0.0121 0.0709 -0.0344 0.0854 0.0036 -0.0309 0.0441 0.0075 0.0498 0.0425 -0.0111 0.0688 0.0472 419. (0.00609) RY*( 2) C 24 s( 38.82%)p 1.36( 52.75%)d 0.22( 8.42%) 0.0000 -0.0165 0.6099 -0.1254 -0.0173 0.0069 0.1826 0.3337 -0.0193 -0.0031 -0.1478 -0.2199 0.0241 0.0227 0.5546 0.0560 -0.0201 0.0506 -0.1040 0.0459 0.0201 -0.0067 -0.1314 -0.0111 -0.0747 0.1536 -0.1475 420. (0.00243) RY*( 3) C 24 s( 21.65%)p 3.46( 75.00%)d 0.15( 3.36%) 0.0000 -0.0025 0.4455 -0.1338 -0.0107 -0.0033 -0.4907 0.1224 -0.0049 -0.0368 -0.2955 -0.0311 0.0961 -0.0163 -0.5894 -0.2107 0.0570 0.0907 -0.0783 0.0136 0.0212 -0.0313 -0.0611 -0.0243 -0.0254 0.0991 -0.0529 421. (0.00169) RY*( 4) C 24 s( 2.14%)p43.79( 93.76%)d 1.92( 4.10%) 0.0000 -0.0036 0.1447 -0.0206 0.0059 0.0099 0.7428 0.2217 0.0037 -0.0061 0.2167 0.0864 0.0224 -0.0060 -0.4633 -0.2577 0.0217 0.0316 0.0601 0.0880 0.0714 0.0584 -0.0795 0.0664 -0.0788 -0.0138 -0.0552 422. (0.00153) RY*( 5) C 24 s( 4.26%)p17.15( 73.10%)d 5.31( 22.63%) 0.0000 -0.0011 0.0656 0.1954 -0.0124 0.0030 0.0838 0.1721 -0.0014 -0.0011 -0.0141 -0.6459 0.0283 -0.0072 -0.2595 0.4568 0.0105 -0.2296 0.1339 -0.0206 -0.0417 -0.1380 0.1483 -0.1234 0.1133 -0.1911 0.2189 423. (0.00143) RY*( 6) C 24 s( 33.08%)p 1.60( 52.94%)d 0.42( 13.98%) -0.0000 0.0018 -0.2414 0.5220 -0.0025 -0.0157 -0.1140 0.6478 0.0257 0.0075 -0.2213 0.1809 -0.0730 -0.0003 0.0611 -0.0694 0.0164 0.2228 0.1063 0.0838 0.2062 0.0416 -0.0173 -0.1056 0.0648 -0.1010 -0.0414 424. (0.00097) RY*( 7) C 24 s( 5.88%)p12.54( 73.69%)d 3.48( 20.44%) 0.0000 -0.0040 0.1358 0.2007 -0.0062 0.0087 0.1060 -0.1121 0.0055 -0.0118 -0.1310 0.3952 0.0379 -0.0064 -0.1738 0.7113 0.0436 0.0525 -0.1692 -0.0334 0.0084 0.2232 -0.2564 0.0819 -0.0125 0.2221 0.0052 425. (0.00082) RY*( 8) C 24 s( 51.58%)p 0.71( 36.73%)d 0.23( 11.70%) 0.0000 -0.0004 0.1399 0.7042 -0.0164 0.0085 0.0620 -0.3997 -0.0230 -0.0021 -0.0620 -0.2842 0.0411 0.0059 0.0288 -0.3364 -0.0523 0.0346 -0.1444 -0.1233 -0.0867 0.1659 -0.1266 0.0548 -0.0562 0.1493 -0.0127 426. (0.00038) RY*( 9) C 24 s( 19.42%)p 1.15( 22.28%)d 3.00( 58.30%) 0.0000 -0.0223 0.3978 0.1815 0.0506 -0.0002 0.0239 -0.2890 -0.0665 -0.0034 -0.0866 0.3152 0.1346 -0.0019 0.0793 0.0154 -0.0521 -0.1398 0.2034 0.1805 0.2752 -0.1571 0.1859 -0.0242 0.1005 -0.5798 -0.0878 427. (0.00030) RY*(10) C 24 s( 1.39%)p26.65( 37.06%)d44.27( 61.55%) 0.0000 -0.0121 0.1152 -0.0118 0.0184 0.0023 0.0402 0.0322 -0.0661 0.0060 -0.0197 0.1862 -0.3049 0.0072 0.0005 -0.1173 -0.4709 -0.1270 -0.0726 -0.1995 -0.0149 -0.2570 -0.3414 -0.2404 0.2529 0.0176 0.4995 428. (0.00028) RY*(11) C 24 s( 2.00%)p13.89( 27.74%)d35.19( 70.27%) 0.0000 -0.0034 0.0686 0.1187 0.0342 -0.0016 0.0791 0.1646 0.0001 0.0048 -0.0728 0.2766 0.3032 -0.0084 0.0515 -0.0468 0.2556 -0.0719 -0.0773 -0.4552 -0.5070 -0.3167 0.2350 0.0032 -0.2060 -0.0677 0.1572 429. (0.00020) RY*(12) C 24 s( 0.57%)p 8.53( 4.84%)d99.99( 94.59%) -0.0000 0.0198 -0.0227 0.0081 0.0686 0.0006 -0.1012 0.1495 0.0178 0.0093 -0.0592 -0.0357 -0.0858 0.0070 0.0232 -0.0363 -0.0373 -0.3061 0.0509 -0.1118 0.1099 -0.0098 -0.1976 0.8620 -0.0859 -0.1358 0.1301 430. (0.00016) RY*(13) C 24 s( 1.90%)p 4.10( 7.80%)d47.48( 90.30%) -0.0000 0.0285 -0.0803 -0.0715 0.0815 -0.0036 0.0755 -0.1111 -0.0562 0.0105 0.0195 -0.1775 0.1002 0.0021 -0.0309 0.1092 -0.0433 0.6962 -0.2193 -0.2705 0.2345 -0.3797 -0.1203 0.1679 0.0479 -0.2250 -0.0480 431. (0.00011) RY*(14) C 24 s( 3.33%)p 2.04( 6.80%)d26.96( 89.87%) -0.0000 -0.0135 -0.0881 0.1381 -0.0795 0.0005 0.0134 -0.0796 0.0655 0.0186 0.0144 0.0313 0.1557 0.0204 0.0139 -0.0020 0.1756 -0.1145 0.0477 0.4619 0.0977 -0.6820 -0.1447 0.0655 -0.0059 0.4117 0.0229 432. (0.00009) RY*(15) C 24 s( 0.66%)p25.63( 16.86%)d99.99( 82.48%) 433. (0.00004) RY*(16) C 24 s( 1.81%)p34.27( 62.19%)d19.84( 36.00%) 434. (0.00003) RY*(17) C 24 s( 7.23%)p 7.73( 55.89%)d 5.11( 36.89%) 435. (0.00002) RY*(18) C 24 s( 0.78%)p 7.55( 5.86%)d99.99( 93.37%) 436. (0.00001) RY*(19) C 24 s( 0.18%)p 4.17( 0.75%)d99.99( 99.07%) 437. (0.00001) RY*(20) C 24 s( 0.96%)p99.99( 96.40%)d 2.76( 2.64%) 438. (0.00001) RY*(21) C 24 s( 91.45%)p 0.04( 3.93%)d 0.05( 4.62%) 439. (0.00001) RY*(22) C 24 s( 0.87%)p 7.16( 6.20%)d99.99( 92.93%) 440. (0.00711) RY*( 1) C 25 s( 0.14%)p99.99( 92.03%)d58.06( 7.84%) -0.0000 0.0169 0.0320 -0.0022 -0.0058 -0.0053 0.0855 0.0151 0.0151 0.0254 -0.7612 0.0386 -0.0338 0.0144 -0.5709 0.0606 0.0036 -0.0303 0.0834 0.0478 -0.1123 0.0307 0.2200 -0.0340 -0.0311 0.0449 -0.0459 441. (0.00225) RY*( 2) C 25 s( 1.17%)p83.60( 97.84%)d 0.84( 0.98%) 0.0000 0.0095 0.1068 0.0111 -0.0089 -0.0170 -0.3011 0.0131 0.0734 0.0162 0.5386 0.0270 -0.0812 -0.0279 -0.7551 -0.0090 0.1149 -0.0398 0.0240 -0.0297 -0.0111 -0.0135 -0.0241 -0.0562 0.0011 -0.0476 0.0221 442. (0.00134) RY*( 3) C 25 s( 4.76%)p16.65( 79.22%)d 3.37( 16.02%) -0.0000 -0.0076 0.2152 0.0346 0.0001 -0.0124 0.7830 0.2669 0.0712 -0.0104 0.1583 0.1755 0.0467 0.0065 -0.1261 -0.1685 0.0095 -0.1055 0.1524 -0.2453 0.0237 0.1141 -0.1481 -0.0899 -0.0093 0.0957 0.1135 443. (0.00094) RY*( 4) C 25 s( 37.56%)p 0.41( 15.53%)d 1.25( 46.91%) 0.0000 -0.0078 0.6126 0.0168 -0.0022 0.0076 -0.1832 -0.2432 0.0191 -0.0079 -0.1716 0.0825 0.0155 -0.0061 0.0859 -0.0351 0.1303 0.0622 -0.0338 -0.0131 0.1453 0.4115 -0.2298 -0.1850 0.2939 -0.2400 0.2059 444. (0.00054) RY*( 5) C 25 s( 14.89%)p 2.21( 32.94%)d 3.50( 52.17%) 0.0000 0.0039 0.3684 -0.1149 -0.0022 -0.0037 -0.1798 0.4024 -0.1632 -0.0068 -0.0469 -0.1581 0.1911 -0.0022 0.0116 0.1753 -0.1175 0.3752 -0.1399 -0.2056 -0.1627 -0.0108 -0.2213 -0.1119 -0.3241 0.2609 -0.2406 445. (0.00049) RY*( 6) C 25 s( 5.26%)p 7.03( 37.00%)d10.98( 57.74%) 0.0000 0.0027 0.2203 -0.0630 0.0085 0.0086 0.2568 -0.2121 -0.0322 -0.0025 0.1159 -0.2887 0.1519 -0.0052 -0.0935 0.3409 -0.1146 -0.2473 -0.2198 0.1431 0.1376 0.2432 0.0814 0.4542 -0.0263 -0.0764 -0.3873 446. (0.00019) RY*( 7) C 25 s( 26.62%)p 0.37( 9.96%)d 2.38( 63.42%) 0.0000 -0.0033 0.5113 -0.0615 0.0320 0.0049 0.1107 -0.0358 0.0067 -0.0277 0.0668 -0.0270 -0.0467 -0.0066 0.1305 0.1084 0.2215 -0.0690 0.0787 0.1920 -0.1731 -0.6049 0.3644 -0.0785 -0.1032 -0.1889 0.0724 447. (0.00017) RY*( 8) C 25 s( 6.56%)p 2.25( 14.77%)d12.00( 78.68%) -0.0000 -0.0252 0.1485 0.2028 -0.0417 -0.0029 -0.0253 -0.0204 -0.0303 -0.0083 0.0460 0.1023 0.0590 -0.0142 0.0032 -0.2433 -0.2649 -0.2183 0.0097 0.6089 -0.1827 -0.0362 -0.1667 -0.2074 0.1867 0.4181 -0.2305 448. (0.00010) RY*( 9) C 25 s( 2.11%)p21.75( 45.95%)d24.58( 51.94%) 449. (0.00005) RY*(10) C 25 s( 2.52%)p14.85( 37.46%)d23.79( 60.02%) 450. (0.00005) RY*(11) C 25 s( 3.95%)p 2.51( 9.92%)d21.81( 86.13%) 451. (0.00006) RY*(12) C 25 s( 14.38%)p 3.05( 43.83%)d 2.91( 41.80%) 452. (0.00003) RY*(13) C 25 s( 1.21%)p40.60( 49.09%)d41.10( 49.70%) 453. (0.00002) RY*(14) C 25 s( 5.94%)p11.78( 70.03%)d 4.04( 24.03%) 454. (0.00000) RY*(15) C 25 s( 95.52%)p 0.04( 3.53%)d 0.01( 0.94%) 455. (0.00001) RY*(16) C 25 s( 0.44%)p99.99( 88.28%)d25.38( 11.27%) 456. (0.00001) RY*(17) C 25 s( 64.19%)p 0.36( 23.10%)d 0.20( 12.71%) 457. (0.00001) RY*(18) C 25 s( 0.92%)p71.92( 66.10%)d35.88( 32.98%) 458. (0.00001) RY*(19) C 25 s( 2.67%)p19.10( 51.03%)d17.33( 46.30%) 459. (0.00001) RY*(20) C 25 s( 0.97%)p 8.87( 8.61%)d93.15( 90.42%) 460. (0.00001) RY*(21) C 25 s( 7.80%)p 2.14( 16.70%)d 9.68( 75.50%) 461. (0.00000) RY*(22) C 25 s( 0.52%)p14.07( 7.26%)d99.99( 92.23%) 462. (0.00673) RY*( 1) C 26 s( 0.87%)p99.99( 90.27%)d10.21( 8.86%) -0.0000 0.0227 -0.0601 0.0675 0.0021 0.0122 -0.3465 0.0212 -0.0190 -0.0043 0.0731 -0.0366 0.0320 0.0303 -0.8778 0.0422 -0.0254 -0.0404 0.0622 -0.0042 0.0979 0.0100 -0.0556 -0.0648 0.1454 -0.0478 0.2067 463. (0.00213) RY*( 2) C 26 s( 0.56%)p99.99( 99.28%)d 0.29( 0.16%) 0.0000 -0.0001 -0.0477 0.0572 0.0056 -0.0104 -0.2271 0.0234 0.0493 0.0451 0.9166 -0.1652 -0.1928 0.0086 0.1669 -0.0461 -0.0364 -0.0103 0.0012 0.0220 -0.0149 0.0026 0.0049 -0.0108 0.0028 0.0211 -0.0153 464. (0.00118) RY*( 3) C 26 s( 0.21%)p99.99( 84.54%)d72.70( 15.25%) -0.0000 0.0004 0.0450 -0.0082 0.0025 -0.0104 0.7735 0.2905 0.0465 -0.0030 0.2497 0.0866 0.0110 0.0051 -0.2812 -0.1039 -0.0222 0.0751 0.0515 -0.2363 0.1226 -0.1208 0.0278 -0.1811 0.0290 0.1450 -0.0580 465. (0.00083) RY*( 4) C 26 s( 57.15%)p 0.07( 4.21%)d 0.68( 38.64%) -0.0000 0.0086 0.7486 -0.1023 0.0225 0.0036 -0.0060 -0.0220 -0.0523 0.0003 0.0261 -0.0856 0.0079 0.0126 0.1094 -0.0441 -0.1293 -0.0576 0.0466 -0.2262 0.1701 0.1235 -0.0542 -0.1020 0.1222 -0.3858 0.3292 466. (0.00043) RY*( 5) C 26 s( 7.98%)p 3.84( 30.66%)d 7.69( 61.37%) -0.0000 -0.0029 0.1914 0.2065 0.0231 -0.0027 0.0169 -0.1686 0.1250 0.0018 0.0131 0.3935 -0.2867 0.0085 -0.0929 -0.0891 -0.0914 -0.1905 -0.4013 -0.0766 0.0031 0.2886 -0.4600 0.1500 0.0458 0.1931 -0.2317 467. (0.00037) RY*( 6) C 26 s( 1.12%)p 8.03( 8.96%)d80.55( 89.92%) -0.0000 0.0005 0.1039 -0.0173 -0.0080 0.0071 -0.1191 0.0443 -0.1088 0.0021 -0.0362 0.1337 -0.2049 0.0015 0.0036 0.0194 -0.0073 0.6543 0.2380 0.2188 0.1380 -0.0589 -0.3900 -0.3388 -0.2135 -0.0408 -0.1727 468. (0.00017) RY*( 7) C 26 s( 19.24%)p 1.26( 24.33%)d 2.93( 56.44%) 0.0000 -0.0177 -0.2324 0.3634 -0.0777 -0.0085 -0.0137 -0.1848 -0.0875 0.0064 0.0405 0.3297 0.1960 -0.0219 0.1068 -0.1979 0.0364 -0.2053 0.0546 -0.0410 -0.0177 0.1597 0.1078 -0.6235 0.0640 -0.2950 -0.0159 469. (0.00011) RY*( 8) C 26 s( 20.60%)p 1.86( 38.34%)d 1.99( 41.07%) -0.0000 0.0114 0.2836 0.3507 -0.0492 0.0047 -0.0686 -0.2113 -0.2173 0.0080 0.1324 0.3135 0.3757 0.0189 -0.0624 -0.1244 -0.1002 0.2787 -0.0475 0.0035 0.0324 -0.2194 0.3264 0.3173 -0.2174 0.1644 -0.0079 470. (0.00007) RY*( 9) C 26 s( 22.63%)p 0.79( 17.83%)d 2.63( 59.53%) 471. (0.00003) RY*(10) C 26 s( 15.01%)p 1.44( 21.59%)d 4.22( 63.40%) 472. (0.00003) RY*(11) C 26 s( 0.61%)p99.99( 87.92%)d18.94( 11.47%) 473. (0.00004) RY*(12) C 26 s( 24.66%)p 1.77( 43.59%)d 1.29( 31.75%) 474. (0.00004) RY*(13) C 26 s( 2.97%)p24.85( 73.86%)d 7.80( 23.17%) 475. (0.00000) RY*(14) C 26 s( 78.27%)p 0.10( 7.97%)d 0.18( 13.76%) 476. (0.00000) RY*(15) C 26 s( 3.77%)p 4.93( 18.56%)d20.62( 77.67%) 477. (0.00000) RY*(16) C 26 s( 0.31%)p 8.78( 2.70%)d99.99( 96.99%) 478. (0.00000) RY*(17) C 26 s( 0.71%)p99.99( 92.92%)d 9.04( 6.38%) 479. (0.00000) RY*(18) C 26 s( 20.49%)p 0.50( 10.31%)d 3.38( 69.20%) 480. (0.00001) RY*(19) C 26 s( 5.83%)p12.27( 71.56%)d 3.87( 22.60%) 481. (0.00001) RY*(20) C 26 s( 1.14%)p 6.03( 6.85%)d80.98( 92.01%) 482. (0.00001) RY*(21) C 26 s( 0.24%)p77.65( 18.96%)d99.99( 80.80%) 483. (0.00001) RY*(22) C 26 s( 15.78%)p 2.85( 44.96%)d 2.49( 39.26%) 484. (0.00635) RY*( 1) C 27 s( 1.17%)p76.69( 89.64%)d 7.87( 9.20%) 0.0000 -0.0215 0.0879 -0.0592 0.0009 -0.0123 0.3645 0.0353 0.0152 0.0275 -0.8150 -0.0763 -0.0363 -0.0099 0.2968 0.0373 0.0088 -0.0104 0.1106 -0.0251 0.0211 -0.0575 0.1901 0.0095 0.0578 -0.0593 0.1793 485. (0.00218) RY*( 2) C 27 s( 0.02%)p99.99( 99.59%)d19.16( 0.39%) -0.0000 0.0006 0.0132 -0.0052 -0.0004 0.0089 0.1863 0.0153 -0.0441 0.0191 0.3959 0.0521 -0.0932 0.0431 0.8568 0.0991 -0.2111 0.0037 -0.0015 0.0216 -0.0114 -0.0295 0.0171 0.0248 -0.0169 0.0282 -0.0206 486. (0.00113) RY*( 3) C 27 s( 5.88%)p12.89( 75.82%)d 3.11( 18.30%) -0.0000 0.0022 0.2284 -0.0813 0.0042 -0.0110 0.7356 -0.2933 0.0808 -0.0063 0.1954 -0.1015 0.0555 0.0053 -0.2546 0.0780 -0.0433 0.2861 -0.1708 -0.0998 -0.0110 -0.0057 -0.0592 -0.1319 0.0077 0.1844 -0.0832 487. (0.00091) RY*( 4) C 27 s( 41.20%)p 0.29( 12.01%)d 1.14( 46.79%) -0.0000 0.0058 0.6310 -0.1148 0.0260 0.0064 -0.2372 0.0926 -0.0615 -0.0061 -0.1762 -0.0114 0.0599 0.0015 0.1182 -0.0487 -0.0168 0.1761 -0.1583 0.0367 0.0399 0.3668 -0.2524 0.2513 -0.1812 0.2439 -0.2350 488. (0.00056) RY*( 5) C 27 s( 0.62%)p75.64( 46.71%)d85.29( 52.67%) 0.0000 -0.0005 0.0305 0.0721 0.0066 -0.0005 0.0213 0.1495 0.0581 -0.0018 0.0270 0.1888 0.1334 -0.0031 0.0402 0.5448 0.2972 0.0299 -0.0145 -0.1179 0.2681 0.2144 -0.4249 -0.1230 0.2756 -0.1413 0.3198 489. (0.00039) RY*( 6) C 27 s( 1.18%)p 3.79( 4.46%)d80.24( 94.36%) -0.0000 0.0004 0.0509 0.0932 0.0219 0.0075 -0.1234 -0.1303 -0.0019 0.0006 -0.0335 -0.0753 0.0115 -0.0016 0.0446 0.0573 -0.0113 -0.3400 -0.2571 -0.5671 -0.4462 -0.0738 -0.0770 -0.0177 -0.0535 0.3523 0.3202 490. (0.00012) RY*( 7) C 27 s( 52.69%)p 0.47( 24.71%)d 0.43( 22.60%) -0.0000 -0.0005 0.5174 0.5031 -0.0780 0.0060 -0.0221 0.2299 -0.1273 -0.0156 0.1472 -0.1979 0.2040 -0.0001 -0.1136 0.1796 -0.1720 -0.0476 0.1580 0.0915 -0.0105 -0.2046 0.3271 -0.0418 0.0507 -0.0961 0.1669 491. (0.00013) RY*( 8) C 27 s( 30.11%)p 0.29( 8.76%)d 2.03( 61.13%) 0.0000 -0.0203 -0.3531 0.4193 0.0156 -0.0106 0.0695 0.1520 -0.0147 0.0223 -0.1050 -0.0901 -0.0564 -0.0128 -0.0152 0.1695 -0.0856 0.0519 0.0489 0.2928 -0.1230 0.4059 0.0410 -0.1356 0.0390 0.5548 -0.1060 492. (0.00007) RY*( 9) C 27 s( 12.29%)p 4.13( 50.69%)d 3.01( 37.02%) 493. (0.00004) RY*(10) C 27 s( 16.84%)p 1.45( 24.36%)d 3.49( 58.80%) 494. (0.00001) RY*(11) C 27 s( 9.12%)p 5.02( 45.76%)d 4.95( 45.12%) 495. (0.00002) RY*(12) C 27 s( 7.60%)p 3.81( 28.95%)d 8.35( 63.45%) 496. (0.00001) RY*(13) C 27 s( 14.81%)p 4.87( 72.17%)d 0.88( 13.02%) 497. (0.00002) RY*(14) C 27 s( 13.44%)p 3.45( 46.34%)d 2.99( 40.23%) 498. (0.00000) RY*(15) C 27 s( 88.24%)p 0.03( 2.58%)d 0.10( 9.17%) 499. (0.00000) RY*(16) C 27 s( 0.64%)p15.09( 9.62%)d99.99( 89.74%) 500. (0.00000) RY*(17) C 27 s( 1.41%)p66.58( 93.89%)d 3.33( 4.70%) 501. (0.00001) RY*(18) C 27 s( 0.13%)p99.99( 84.55%)d99.99( 15.31%) 502. (0.00000) RY*(19) C 27 s( 1.57%)p34.11( 53.39%)d28.78( 45.05%) 503. (0.00000) RY*(20) C 27 s( 0.52%)p 6.31( 3.28%)d99.99( 96.20%) 504. (0.00000) RY*(21) C 27 s( 0.38%)p49.52( 18.86%)d99.99( 80.76%) 505. (0.00000) RY*(22) C 27 s( 0.29%)p13.78( 4.02%)d99.99( 95.69%) 506. (0.00666) RY*( 1) C 28 s( 0.54%)p99.99( 89.83%)d17.97( 9.63%) 0.0000 -0.0230 0.0526 -0.0454 0.0019 -0.0014 0.0362 -0.0167 0.0050 0.0262 -0.7424 0.0584 -0.0377 0.0202 -0.5826 0.0110 -0.0107 0.0408 -0.0704 -0.0444 0.0966 0.0718 -0.2617 0.0135 0.0590 -0.0122 0.0306 507. (0.00209) RY*( 2) C 28 s( 0.21%)p99.99( 99.64%)d 0.75( 0.15%) 0.0000 -0.0001 -0.0073 0.0434 0.0116 -0.0198 -0.4028 0.0417 0.0979 0.0256 0.5282 -0.0568 -0.1227 -0.0345 -0.6966 0.0942 0.1708 -0.0039 0.0012 0.0108 -0.0085 0.0180 -0.0133 -0.0208 0.0083 0.0125 -0.0132 508. (0.00099) RY*( 3) C 28 s( 0.28%)p99.99( 83.90%)d56.18( 15.81%) 0.0000 -0.0005 -0.0015 0.0526 0.0066 0.0107 -0.7844 -0.2654 -0.0819 0.0036 -0.2452 -0.0623 -0.0370 -0.0039 0.2733 0.0719 0.0359 -0.2721 0.1006 -0.1938 0.0699 0.0462 -0.0371 0.0938 -0.0435 0.1212 -0.0510 509. (0.00076) RY*( 4) C 28 s( 55.43%)p 0.07( 3.68%)d 0.74( 40.88%) -0.0000 0.0083 0.7374 -0.1017 0.0125 -0.0012 -0.0209 0.0159 -0.0008 -0.0078 -0.0852 -0.0069 0.1071 -0.0090 -0.0793 0.0119 0.1038 -0.0372 0.0400 0.0819 -0.0859 -0.4410 0.3413 0.2195 -0.1733 0.0432 -0.0256 510. (0.00047) RY*( 5) C 28 s( 2.03%)p16.84( 34.26%)d31.31( 63.71%) 0.0000 -0.0024 0.0899 0.1099 0.0134 -0.0008 0.0375 -0.1876 0.1519 -0.0019 0.0307 0.3069 -0.1593 -0.0030 0.0605 -0.3118 0.2480 0.1378 -0.2372 0.0728 -0.1873 0.1333 -0.2316 0.0403 -0.2813 0.2839 -0.5373 511. (0.00038) RY*( 6) C 28 s( 0.27%)p16.10( 4.32%)d99.99( 95.41%) -0.0000 -0.0004 0.0419 0.0303 0.0040 0.0078 0.0588 -0.1649 0.0797 0.0016 0.0199 -0.0270 0.0168 -0.0034 -0.0122 0.0661 -0.0149 -0.3031 -0.2174 0.4249 0.2725 0.3225 0.1849 0.4317 0.2741 -0.3052 -0.2595 512. (0.00014) RY*( 7) C 28 s( 10.17%)p 1.32( 13.48%)d 7.50( 76.35%) 0.0000 -0.0237 -0.1241 0.2872 -0.0574 -0.0020 0.0159 -0.1390 -0.0062 0.0216 -0.0235 0.3244 0.0284 0.0120 -0.0538 -0.0492 -0.0516 -0.4011 0.1443 0.4498 -0.0555 -0.4344 -0.0854 -0.2996 0.2430 0.1722 0.0427 513. (0.00010) RY*( 8) C 28 s( 33.22%)p 0.73( 24.26%)d 1.28( 42.52%) -0.0000 0.0012 0.5180 0.2347 -0.0938 -0.0021 -0.0163 -0.1022 -0.0572 -0.0109 0.1686 0.3169 0.2972 -0.0160 0.0783 -0.0186 0.0681 0.0762 0.0243 -0.1477 0.1634 0.3371 -0.3035 -0.1805 0.2322 -0.1219 0.2513 514. (0.00006) RY*( 9) C 28 s( 5.54%)p14.81( 82.08%)d 2.23( 12.38%) 515. (0.00003) RY*(10) C 28 s( 18.82%)p 1.22( 22.98%)d 3.09( 58.20%) 516. (0.00004) RY*(11) C 28 s( 6.22%)p 2.76( 17.19%)d12.32( 76.59%) 517. (0.00001) RY*(12) C 28 s( 10.82%)p 4.10( 44.35%)d 4.14( 44.83%) 518. (0.00001) RY*(13) C 28 s( 2.87%)p 7.05( 20.27%)d26.73( 76.85%) 519. (0.00001) RY*(14) C 28 s( 11.09%)p 5.48( 60.81%)d 2.53( 28.10%) 520. (0.00002) RY*(15) C 28 s( 25.24%)p 1.02( 25.75%)d 1.94( 49.01%) 521. (0.00000) RY*(16) C 28 s( 1.49%)p12.18( 18.14%)d53.94( 80.37%) 522. (0.00001) RY*(17) C 28 s( 2.50%)p 8.27( 20.71%)d30.66( 76.79%) 523. (0.00001) RY*(18) C 28 s( 8.53%)p 6.73( 57.39%)d 4.00( 34.08%) 524. (0.00000) RY*(19) C 28 s( 0.86%)p98.55( 84.96%)d16.45( 14.18%) 525. (0.00000) RY*(20) C 28 s( 81.27%)p 0.13( 10.46%)d 0.10( 8.26%) 526. (0.00001) RY*(21) C 28 s( 19.56%)p 3.81( 74.48%)d 0.31( 5.97%) 527. (0.00000) RY*(22) C 28 s( 3.17%)p 2.27( 7.19%)d28.24( 89.64%) 528. (0.00771) RY*( 1) C 29 s( 0.88%)p99.99( 91.19%)d 9.06( 7.94%) -0.0000 0.0169 0.0902 0.0030 -0.0183 -0.0124 0.4065 0.0100 0.0074 0.0060 -0.1591 -0.0118 -0.0304 -0.0276 0.8472 -0.0330 0.0199 -0.0388 0.0821 0.0187 0.0748 -0.0018 -0.0481 -0.0480 0.1527 -0.0097 0.1928 529. (0.00221) RY*( 2) C 29 s( 1.58%)p61.44( 97.21%)d 0.76( 1.21%) -0.0000 -0.0117 0.1240 0.0170 0.0048 0.0092 0.2520 0.0146 -0.0482 -0.0357 -0.8931 0.0738 0.1442 -0.0007 -0.2797 0.0485 0.0160 0.0045 0.0240 0.0112 -0.0244 -0.0290 0.0842 0.0389 -0.0245 0.0256 -0.0093 530. (0.00153) RY*( 3) C 29 s( 17.98%)p 3.70( 66.56%)d 0.86( 15.46%) 0.0000 -0.0053 0.4236 0.0090 -0.0155 0.0066 0.6382 0.2253 -0.0001 -0.0002 0.3437 0.0602 -0.0650 0.0114 -0.2732 -0.0188 -0.0800 0.0527 0.1385 0.2341 -0.0768 -0.1986 0.0889 -0.0189 -0.1151 -0.1045 -0.0112 531. (0.00104) RY*( 4) C 29 s( 45.04%)p 0.55( 24.92%)d 0.67( 30.04%) 0.0000 -0.0083 0.6694 0.0455 -0.0103 0.0034 -0.4147 -0.0896 -0.0437 -0.0024 -0.0440 0.0561 -0.0981 0.0161 0.1873 0.0552 -0.1188 -0.2013 -0.0397 0.0263 -0.1199 -0.2705 0.2580 0.0749 0.0020 0.2641 -0.1679 532. (0.00044) RY*( 5) C 29 s( 3.13%)p 5.67( 17.72%)d25.32( 79.15%) -0.0000 0.0048 0.1325 -0.1170 -0.0012 -0.0006 0.0211 0.0940 -0.0846 0.0062 -0.0074 -0.2410 0.2428 -0.0054 0.1177 -0.1628 -0.0566 0.5042 -0.1274 0.1483 -0.0097 0.1499 -0.3583 0.2055 -0.2239 0.3879 -0.3245 533. (0.00039) RY*( 6) C 29 s( 4.59%)p 5.14( 23.62%)d15.63( 71.78%) 0.0000 0.0014 0.2133 0.0136 0.0153 0.0004 0.1741 -0.1883 0.0000 -0.0051 0.0799 -0.3247 0.2118 0.0067 -0.0993 0.0445 -0.0438 -0.4834 -0.4171 -0.0713 -0.0228 0.2698 -0.2126 0.3637 0.1710 -0.1438 0.0664 534. (0.00039) RY*( 7) C 29 s( 13.18%)p 1.58( 20.79%)d 5.01( 66.03%) 0.0000 -0.0020 0.3600 0.0450 0.0142 0.0078 -0.2082 0.2554 -0.1338 -0.0120 -0.0412 -0.2074 0.1767 0.0161 -0.0625 -0.0194 0.0266 0.0842 0.0577 -0.2577 0.2781 -0.1016 -0.3882 -0.4719 0.1016 -0.3149 0.1138 535. (0.00016) RY*( 8) C 29 s( 11.33%)p 2.96( 33.52%)d 4.87( 55.15%) 0.0000 -0.0188 0.0883 0.3234 -0.0238 0.0013 0.0343 0.0157 0.0938 0.0114 0.0701 0.3766 0.2570 0.0121 0.0394 0.2500 0.2188 -0.1374 -0.0248 0.1764 -0.1775 0.4524 -0.0979 -0.3993 0.0556 0.1278 -0.2761 536. (0.00007) RY*( 9) C 29 s( 8.42%)p 5.50( 46.29%)d 5.38( 45.29%) 537. (0.00004) RY*(10) C 29 s( 3.09%)p16.97( 52.49%)d14.36( 44.42%) 538. (0.00005) RY*(11) C 29 s( 10.27%)p 4.52( 46.45%)d 4.22( 43.28%) 539. (0.00005) RY*(12) C 29 s( 5.77%)p 0.78( 4.48%)d15.56( 89.75%) 540. (0.00002) RY*(13) C 29 s( 0.11%)p99.99( 69.71%)d99.99( 30.18%) 541. (0.00002) RY*(14) C 29 s( 14.18%)p 4.89( 69.35%)d 1.16( 16.47%) 542. (0.00001) RY*(15) C 29 s( 3.79%)p 5.71( 21.65%)d19.65( 74.56%) 543. (0.00000) RY*(16) C 29 s( 0.35%)p 3.59( 1.26%)d99.99( 98.39%) 544. (0.00000) RY*(17) C 29 s( 89.00%)p 0.10( 8.80%)d 0.02( 2.20%) 545. (0.00001) RY*(18) C 29 s( 2.64%)p33.55( 88.60%)d 3.32( 8.76%) 546. (0.00000) RY*(19) C 29 s( 56.01%)p 0.63( 35.41%)d 0.15( 8.57%) 547. (0.00000) RY*(20) C 29 s( 1.19%)p12.54( 14.97%)d70.24( 83.84%) 548. (0.00001) RY*(21) C 29 s( 5.44%)p 3.03( 16.50%)d14.35( 78.06%) 549. (0.00001) RY*(22) C 29 s( 2.13%)p22.87( 48.70%)d23.09( 49.17%) 550. (0.00105) RY*( 1) H 30 s( 98.96%)p 0.01( 1.04%) -0.0020 0.9948 0.0043 -0.0466 0.0366 0.0828 551. (0.00021) RY*( 2) H 30 s( 93.04%)p 0.07( 6.96%) 0.0037 -0.0291 0.9641 -0.0212 0.0952 0.2451 552. (0.00020) RY*( 3) H 30 s( 0.95%)p99.99( 99.05%) -0.0010 0.0592 0.0776 0.9052 0.2609 -0.3210 553. (0.00005) RY*( 4) H 30 s( 1.09%)p90.64( 98.91%) 554. (0.00006) RY*( 5) H 30 s( 5.99%)p15.69( 94.01%) 555. (0.00054) RY*( 1) H 31 s( 99.65%)p 0.00( 0.35%) -0.0022 0.9982 -0.0038 0.0026 -0.0496 -0.0324 556. (0.00022) RY*( 2) H 31 s( 0.40%)p99.99( 99.60%) 0.0002 -0.0007 0.0632 -0.9002 -0.2791 0.3281 557. (0.00018) RY*( 3) H 31 s( 91.45%)p 0.09( 8.55%) 0.0048 0.0202 0.9561 0.0674 0.2163 0.1848 558. (0.00005) RY*( 4) H 31 s( 3.48%)p27.71( 96.52%) 559. (0.00005) RY*( 5) H 31 s( 5.06%)p18.78( 94.94%) 560. (0.00046) RY*( 1) H 32 s( 98.81%)p 0.01( 1.19%) 0.0029 0.9940 0.0091 -0.0429 0.0954 -0.0310 561. (0.00022) RY*( 2) H 32 s( 0.12%)p99.99( 99.88%) 0.0002 -0.0030 0.0341 -0.9069 -0.2770 0.3157 562. (0.00016) RY*( 3) H 32 s( 93.12%)p 0.07( 6.88%) 0.0044 -0.0373 0.9643 -0.0684 0.2345 -0.0953 563. (0.00005) RY*( 4) H 32 s( 7.14%)p13.00( 92.86%) 564. (0.00005) RY*( 5) H 32 s( 0.85%)p99.99( 99.15%) 565. (0.00064) RY*( 1) H 33 s( 99.92%)p 0.00( 0.08%) -0.0016 0.9996 0.0007 0.0041 -0.0226 0.0168 566. (0.00021) RY*( 2) H 33 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0083 -0.0054 0.9007 0.2903 -0.3232 567. (0.00016) RY*( 3) H 33 s( 95.29%)p 0.05( 4.71%) 0.0037 0.0033 0.9762 -0.0715 0.0119 -0.2046 568. (0.00005) RY*( 4) H 33 s( 0.15%)p99.99( 99.85%) 569. (0.00005) RY*( 5) H 33 s( 4.67%)p20.42( 95.33%) 570. (0.00119) RY*( 1) H 34 s( 97.89%)p 0.02( 2.11%) 0.0027 0.9894 0.0049 0.0906 -0.0617 -0.0951 571. (0.00027) RY*( 2) H 34 s( 93.89%)p 0.07( 6.11%) 0.0014 -0.0368 0.9683 0.0770 -0.0459 -0.2303 572. (0.00021) RY*( 3) H 34 s( 1.90%)p51.53( 98.10%) 0.0024 0.0808 0.1118 -0.8926 -0.3618 0.2309 573. (0.00005) RY*( 4) H 34 s( 4.07%)p23.58( 95.93%) 574. (0.00004) RY*( 5) H 34 s( 2.27%)p43.07( 97.73%) 575. (0.00390) RY*( 1) C 35 s( 2.58%)p36.24( 93.63%)d 1.46( 3.78%) -0.0000 0.0121 0.1602 -0.0040 -0.0032 0.0202 -0.1910 0.0741 -0.0159 -0.0402 0.9286 0.0305 0.0289 -0.0085 0.1660 0.0133 0.0153 -0.0271 0.1322 0.0655 0.0211 -0.0883 -0.0254 0.0248 -0.0457 -0.0607 0.0084 576. (0.00189) RY*( 2) C 35 s( 1.87%)p44.80( 83.80%)d 7.66( 14.33%) -0.0000 -0.0124 0.1318 -0.0333 -0.0089 -0.0041 -0.7765 0.0422 -0.0498 -0.0118 -0.1282 -0.1190 -0.0345 -0.0096 -0.4204 0.1445 -0.0326 -0.1069 -0.0224 0.1540 -0.2159 -0.0294 -0.0940 0.0001 -0.0963 -0.0273 0.2035 577. (0.00133) RY*( 3) C 35 s( 3.80%)p23.36( 88.70%)d 1.98( 7.51%) -0.0000 -0.0279 0.1896 -0.0336 0.0105 0.0272 0.4921 0.0286 -0.1694 0.0114 0.1812 -0.1427 -0.0680 -0.0377 -0.7271 0.1079 0.1220 -0.0330 -0.0313 -0.0679 0.0227 -0.0310 -0.0209 0.1249 -0.0986 -0.1526 0.1337 578. (0.00067) RY*( 4) C 35 s( 59.48%)p 0.26( 15.42%)d 0.42( 25.10%) -0.0000 0.0196 0.7600 0.1270 -0.0248 0.0026 0.0075 -0.0008 0.0122 0.0121 -0.1734 0.0177 -0.0259 -0.0375 0.2935 0.0632 0.1767 0.0400 -0.0278 -0.1152 -0.0201 0.2454 -0.0008 0.0148 0.0399 -0.3948 0.1308 579. (0.00044) RY*( 5) C 35 s( 13.68%)p 3.34( 45.69%)d 2.97( 40.63%) 0.0000 0.0076 -0.0793 0.3607 -0.0184 0.0026 0.1128 -0.2354 0.2017 -0.0108 0.0061 -0.2346 0.0784 0.0189 0.1530 0.4724 -0.1996 -0.1577 -0.0485 -0.1274 -0.0526 -0.4122 0.1091 -0.1563 -0.0353 -0.0572 0.3864 580. (0.00031) RY*( 6) C 35 s( 15.41%)p 1.35( 20.79%)d 4.14( 63.80%) 0.0000 -0.0222 0.3846 -0.0755 0.0038 0.0185 0.1243 0.1083 -0.1341 0.0114 -0.0917 -0.2879 -0.0500 0.0360 0.1846 -0.0742 -0.1660 -0.0688 0.0499 0.1102 0.0188 -0.2021 -0.2513 0.2365 -0.2588 0.6234 0.0536 581. (0.00027) RY*( 7) C 35 s( 5.59%)p 5.36( 29.93%)d11.55( 64.49%) -0.0000 -0.0078 -0.1448 0.1829 -0.0367 -0.0174 -0.0312 0.1288 0.2765 0.0179 0.0308 -0.1846 0.0103 -0.0093 -0.0421 0.4091 -0.0178 0.1337 0.2299 -0.1895 0.2075 0.4631 -0.4770 0.0434 -0.1339 0.0563 -0.1735 582. (0.00013) RY*( 8) C 35 s( 7.17%)p 4.29( 30.77%)d 8.65( 62.06%) 0.0000 -0.0321 0.2137 -0.1544 -0.0349 0.0017 -0.0916 -0.3828 0.1854 0.0054 0.0815 0.2211 -0.0126 -0.0052 -0.1524 0.1787 -0.0861 0.5312 -0.1117 -0.3496 -0.1415 -0.0662 0.1315 0.1088 0.1642 0.3318 -0.1144 583. (0.00011) RY*( 9) C 35 s( 0.60%)p61.27( 36.73%)d99.99( 62.67%) -0.0000 -0.0037 0.0049 0.0771 -0.0045 0.0124 -0.1723 0.3888 0.1606 0.0016 -0.0440 -0.2990 -0.0007 -0.0126 -0.0431 -0.2357 0.1078 -0.0827 0.0351 -0.6027 0.0831 -0.3392 0.1518 0.1913 0.1026 -0.0897 -0.2349 584. (0.00008) RY*(10) C 35 s( 23.32%)p 2.15( 50.16%)d 1.14( 26.51%) 585. (0.00005) RY*(11) C 35 s( 0.37%)p99.99( 46.99%)d99.99( 52.64%) 586. (0.00003) RY*(12) C 35 s( 12.99%)p 2.17( 28.23%)d 4.53( 58.78%) 587. (0.00003) RY*(13) C 35 s( 0.46%)p34.78( 15.95%)d99.99( 83.59%) 588. (0.00003) RY*(14) C 35 s( 5.93%)p12.24( 72.59%)d 3.62( 21.48%) 589. (0.00002) RY*(15) C 35 s( 6.41%)p 2.82( 18.10%)d11.77( 75.48%) 590. (0.00001) RY*(16) C 35 s( 33.35%)p 1.23( 41.01%)d 0.77( 25.64%) 591. (0.00000) RY*(17) C 35 s( 98.90%)p 0.01( 0.58%)d 0.01( 0.52%) 592. (0.00000) RY*(18) C 35 s( 0.21%)p99.99( 90.26%)d46.43( 9.53%) 593. (0.00001) RY*(19) C 35 s( 4.44%)p 1.19( 5.30%)d20.32( 90.26%) 594. (0.00000) RY*(20) C 35 s( 0.50%)p 2.42( 1.21%)d99.99( 98.28%) 595. (0.00000) RY*(21) C 35 s( 0.56%)p 4.22( 2.36%)d99.99( 97.09%) 596. (0.00001) RY*(22) C 35 s( 2.66%)p31.01( 82.44%)d 5.61( 14.91%) 597. (0.00347) RY*( 1) C 36 s( 0.20%)p99.99( 87.69%)d59.24( 12.11%) -0.0000 0.0007 -0.0063 0.0447 -0.0031 0.0013 0.1474 -0.2189 -0.0014 -0.0189 0.7027 0.0836 0.0591 -0.0082 0.5375 -0.1158 0.0141 -0.1931 -0.1090 -0.1080 -0.0520 0.1494 0.0122 0.1310 -0.0657 -0.0452 0.1076 598. (0.00295) RY*( 2) C 36 s( 0.81%)p99.99( 89.78%)d11.68( 9.42%) -0.0000 0.0063 0.0708 -0.0547 0.0037 -0.0104 0.5498 -0.0360 0.0123 0.0142 -0.4650 -0.1851 -0.0189 -0.0171 0.5846 -0.0231 0.0181 0.1036 0.0294 0.0403 -0.0257 -0.1992 -0.0496 -0.1276 -0.0244 0.0553 0.1350 599. (0.00107) RY*( 3) C 36 s( 37.26%)p 1.48( 55.04%)d 0.21( 7.71%) 0.0000 -0.0004 0.6091 -0.0343 0.0202 -0.0266 -0.5247 0.2275 0.2838 -0.0066 -0.0186 -0.0436 0.0704 0.0130 0.3232 -0.1401 -0.1024 -0.0164 -0.0038 0.1127 -0.1097 -0.0452 -0.0304 -0.1737 0.0861 0.1071 0.0025 600. (0.00014) RY*( 4) C 36 s( 8.28%)p 6.00( 49.72%)d 5.07( 41.99%) 0.0000 0.0010 -0.0442 0.2782 -0.0593 -0.0130 -0.2695 0.0687 -0.3225 -0.0120 -0.3417 0.2235 0.0694 0.0125 0.3498 0.1409 -0.0405 -0.0107 0.0094 -0.3475 0.2003 0.2900 -0.0785 0.3190 -0.0608 0.0519 -0.2458 601. (0.00007) RY*( 5) C 36 s( 6.89%)p 6.41( 44.20%)d 7.10( 48.91%) 602. (0.00006) RY*( 6) C 36 s( 20.90%)p 0.75( 15.69%)d 3.03( 63.41%) 603. (0.00004) RY*( 7) C 36 s( 38.11%)p 1.12( 42.81%)d 0.50( 19.09%) 604. (0.00004) RY*( 8) C 36 s( 14.26%)p 5.24( 74.70%)d 0.77( 11.04%) 605. (0.00002) RY*( 9) C 36 s( 12.52%)p 3.79( 47.47%)d 3.20( 40.01%) 606. (0.00001) RY*(10) C 36 s( 7.10%)p11.76( 83.50%)d 1.32( 9.40%) 607. (0.00000) RY*(11) C 36 s( 98.48%)p 0.01( 1.35%)d 0.00( 0.17%) 608. (0.00000) RY*(12) C 36 s( 2.05%)p45.86( 94.17%)d 1.84( 3.78%) 609. (0.00001) RY*(13) C 36 s( 0.13%)p56.39( 7.15%)d99.99( 92.72%) 610. (0.00001) RY*(14) C 36 s( 0.75%)p 5.08( 3.81%)d99.99( 95.44%) 611. (0.00001) RY*(15) C 36 s( 17.09%)p 0.90( 15.45%)d 3.95( 67.46%) 612. (0.00000) RY*(16) C 36 s( 1.91%)p 1.27( 2.42%)d50.13( 95.67%) 613. (0.00001) RY*(17) C 36 s( 7.91%)p 6.48( 51.26%)d 5.16( 40.83%) 614. (0.00000) RY*(18) C 36 s( 1.93%)p 1.12( 2.16%)d49.79( 95.91%) 615. (0.00001) RY*(19) C 36 s( 14.99%)p 1.21( 18.12%)d 4.46( 66.89%) 616. (0.00000) RY*(20) C 36 s( 6.00%)p 1.39( 8.34%)d14.29( 85.66%) 617. (0.00001) RY*(21) C 36 s( 1.44%)p63.93( 92.29%)d 4.34( 6.26%) 618. (0.00000) RY*(22) C 36 s( 0.90%)p14.87( 13.37%)d95.36( 85.73%) 619. (0.00086) RY*( 1) H 37 s( 97.07%)p 0.03( 2.93%) -0.0037 0.9852 0.0069 0.0601 0.0583 -0.1493 620. (0.00015) RY*( 2) H 37 s( 63.04%)p 0.59( 36.96%) -0.0014 -0.0707 0.7908 0.5442 0.2453 -0.1157 621. (0.00010) RY*( 3) H 37 s( 3.29%)p29.42( 96.71%) 622. (0.00006) RY*( 4) H 37 s( 34.55%)p 1.89( 65.45%) 623. (0.00003) RY*( 5) H 37 s( 2.07%)p47.20( 97.93%) 624. (0.00220) RY*( 1) H 38 s( 99.23%)p 0.01( 0.77%) -0.0060 0.9961 0.0014 0.0550 0.0452 -0.0509 625. (0.00017) RY*( 2) H 38 s( 65.82%)p 0.52( 34.18%) -0.0030 -0.0485 0.8098 0.5145 0.1688 -0.2205 626. (0.00010) RY*( 3) H 38 s( 6.28%)p14.92( 93.72%) -0.0010 0.0551 0.2445 0.1226 -0.3775 0.8830 627. (0.00008) RY*( 4) H 38 s( 21.87%)p 3.57( 78.13%) 628. (0.00005) RY*( 5) H 38 s( 6.82%)p13.67( 93.18%) 629. (0.00098) RY*( 1) H 39 s( 97.38%)p 0.03( 2.62%) -0.0032 0.9868 0.0037 0.1285 0.0829 -0.0535 630. (0.00015) RY*( 2) H 39 s( 64.48%)p 0.55( 35.52%) -0.0009 -0.0591 0.8008 0.5056 -0.2446 -0.1993 631. (0.00011) RY*( 3) H 39 s( 1.18%)p83.74( 98.82%) -0.0010 0.0871 0.0649 0.0076 -0.4952 0.8619 632. (0.00008) RY*( 4) H 39 s( 34.82%)p 1.87( 65.18%) 633. (0.00004) RY*( 5) H 39 s( 2.16%)p45.22( 97.84%) 634. (0.00098) RY*( 1) H 40 s( 83.40%)p 0.20( 16.60%) 0.0033 0.9123 0.0407 -0.1462 0.3747 0.0649 635. (0.00039) RY*( 2) H 40 s( 35.48%)p 1.82( 64.52%) -0.0014 -0.3671 0.4690 -0.3784 0.7059 -0.0611 636. (0.00027) RY*( 3) H 40 s( 72.34%)p 0.38( 27.66%) 0.0023 0.1192 0.8421 0.2189 -0.3523 0.3235 637. (0.00010) RY*( 4) H 40 s( 6.02%)p15.62( 93.98%) 638. (0.00004) RY*( 5) H 40 s( 2.80%)p34.67( 97.20%) 639. (0.07672) BD*( 1) P 1 - C 2 ( 61.77%) 0.7859* P 1 s( 23.24%)p 3.26( 75.82%)d 0.04( 0.95%) -0.0000 0.0000 0.4820 -0.0043 -0.0004 0.0009 0.0000 0.0000 0.8167 -0.0026 0.0053 -0.0004 0.0014 -0.0000 -0.0129 -0.0039 -0.0015 0.0010 0.0006 -0.0002 -0.3017 -0.0008 -0.0009 0.0014 0.0003 0.0026 -0.0005 -0.0629 -0.0001 0.0076 -0.0010 0.0681 0.0039 -0.0280 -0.0019 ( 38.23%) -0.6183* C 2 s( 28.36%)p 2.52( 71.51%)d 0.00( 0.14%) -0.0001 0.5318 -0.0282 -0.0014 -0.0010 -0.7970 -0.0484 0.0150 0.0021 0.0113 -0.0024 0.0021 0.0000 0.2773 0.0142 -0.0061 -0.0008 0.0013 0.0010 -0.0184 0.0006 -0.0012 0.0051 0.0284 -0.0019 -0.0133 0.0006 640. (0.11428) BD*( 1) P 1 - C 13 ( 62.21%) 0.7887* P 1 s( 23.06%)p 3.29( 75.91%)d 0.04( 1.04%) -0.0000 0.0001 0.4802 -0.0044 0.0008 0.0003 -0.0000 0.0000 -0.4384 0.0013 -0.0026 0.0012 -0.0001 -0.0001 -0.6375 0.0096 -0.0065 0.0005 -0.0011 -0.0001 -0.4004 -0.0016 -0.0021 0.0029 0.0001 0.0619 0.0034 0.0415 0.0011 0.0680 0.0004 -0.0099 -0.0018 -0.0072 -0.0036 ( 37.79%) -0.6147* C 13 s( 28.17%)p 2.55( 71.69%)d 0.01( 0.15%) -0.0001 0.5299 -0.0284 -0.0054 -0.0012 0.4536 0.0244 -0.0052 -0.0011 0.6134 0.0428 -0.0067 -0.0021 0.3630 0.0214 -0.0064 -0.0006 0.0233 0.0021 0.0149 0.0006 0.0234 -0.0034 -0.0062 -0.0019 -0.0083 0.0035 641. (0.22734) BD*( 1) P 1 - C 24 ( 62.22%) 0.7888* P 1 s( 20.96%)p 3.72( 77.90%)d 0.05( 1.13%) -0.0000 0.0002 0.4578 -0.0073 0.0004 0.0013 -0.0000 -0.0001 -0.3566 -0.0009 -0.0005 -0.0002 -0.0013 0.0002 0.7567 -0.0047 0.0052 -0.0021 0.0009 -0.0001 -0.2812 -0.0100 0.0010 0.0019 0.0008 -0.0553 -0.0022 0.0272 -0.0011 -0.0679 0.0019 -0.0451 -0.0013 -0.0294 -0.0018 ( 37.78%) -0.6146* C 24 s( 27.75%)p 2.60( 72.15%)d 0.00( 0.11%) -0.0002 0.5260 -0.0283 -0.0031 -0.0014 0.3213 0.0236 -0.0047 -0.0011 -0.7310 -0.0458 0.0044 0.0022 0.2845 0.0141 -0.0044 -0.0012 -0.0189 0.0010 0.0081 -0.0024 -0.0169 -0.0020 -0.0143 0.0017 -0.0109 -0.0025 642. (0.03222) BD*( 1) P 1 - C 35 ( 57.39%) 0.7575* P 1 s( 32.72%)p 2.04( 66.78%)d 0.02( 0.51%) -0.0000 0.0000 0.5717 0.0174 -0.0007 -0.0020 -0.0000 0.0001 -0.0357 -0.0079 0.0012 0.0010 -0.0003 -0.0000 -0.0575 0.0092 0.0000 0.0003 -0.0003 0.0001 0.8139 -0.0211 0.0097 -0.0003 -0.0026 0.0025 -0.0011 -0.0055 0.0013 -0.0046 -0.0033 0.0018 -0.0014 0.0697 0.0114 ( 42.61%) -0.6528* C 35 s( 31.85%)p 2.13( 67.69%)d 0.01( 0.46%) 0.0001 0.5641 -0.0170 -0.0041 -0.0007 -0.0885 -0.0018 -0.0011 -0.0020 0.2277 -0.0013 -0.0027 -0.0021 -0.7855 0.0051 0.0112 0.0027 -0.0012 -0.0010 0.0158 -0.0009 -0.0305 0.0005 0.0018 -0.0023 0.0588 0.0009 643. (0.02243) BD*( 1) C 2 - C 3 ( 49.03%) 0.7002* C 2 s( 35.62%)p 1.80( 64.28%)d 0.00( 0.10%) -0.0000 -0.5965 -0.0205 -0.0002 -0.0000 -0.5198 0.0081 -0.0095 -0.0043 0.4847 -0.0161 0.0021 0.0015 -0.3700 0.0169 -0.0017 0.0001 0.0186 0.0069 -0.0051 -0.0100 0.0161 0.0009 -0.0099 0.0033 0.0087 0.0009 ( 50.97%) -0.7139* C 3 s( 35.32%)p 1.83( 64.58%)d 0.00( 0.10%) -0.0001 -0.5942 -0.0116 0.0002 -0.0006 0.5598 -0.0250 -0.0040 -0.0009 -0.4638 -0.0003 0.0038 -0.0019 0.3413 0.0127 -0.0035 0.0026 0.0161 0.0062 -0.0072 -0.0081 0.0231 -0.0032 -0.0047 0.0015 0.0025 0.0028 644. (0.02401) BD*( 1) C 2 - C 7 ( 49.26%) 0.7018* C 2 s( 35.88%)p 1.78( 64.02%)d 0.00( 0.10%) -0.0001 -0.5986 -0.0209 -0.0013 -0.0007 -0.1874 -0.0080 -0.0082 -0.0011 -0.4588 0.0168 -0.0029 -0.0009 0.6275 -0.0178 0.0045 0.0016 -0.0028 -0.0057 0.0148 0.0018 0.0238 0.0048 -0.0059 0.0080 -0.0070 -0.0067 ( 50.74%) -0.7123* C 7 s( 35.71%)p 1.80( 64.20%)d 0.00( 0.09%) -0.0001 -0.5974 -0.0133 -0.0010 0.0002 0.2522 -0.0263 -0.0007 -0.0007 0.4431 0.0041 -0.0046 0.0013 -0.6174 0.0066 0.0068 -0.0011 0.0000 -0.0064 0.0079 0.0033 0.0257 0.0013 -0.0002 0.0058 -0.0064 -0.0058 645. (0.36928) BD*( 2) C 2 - C 7 ( 45.86%) 0.6772* C 2 s( 0.01%)p99.99( 99.97%)d 0.98( 0.01%) -0.0001 -0.0112 -0.0031 0.0003 -0.0000 -0.2356 0.0044 -0.0021 -0.0002 -0.7439 0.0108 -0.0027 0.0003 -0.6250 0.0080 -0.0043 0.0005 -0.0013 -0.0052 0.0005 -0.0018 0.0026 0.0021 0.0004 0.0019 0.0062 0.0067 ( 54.14%) -0.7358* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0022 -0.0015 0.0004 -0.0000 -0.2468 -0.0025 -0.0037 -0.0009 -0.7378 -0.0003 -0.0036 -0.0033 -0.6280 -0.0010 -0.0040 -0.0024 0.0001 0.0008 -0.0043 -0.0011 -0.0009 -0.0011 -0.0087 -0.0025 -0.0130 -0.0037 646. (0.01810) BD*( 1) C 3 - C 4 ( 49.81%) 0.7058* C 3 s( 35.73%)p 1.80( 64.17%)d 0.00( 0.10%) 0.0000 -0.5976 -0.0149 0.0004 -0.0003 -0.7596 0.0233 0.0039 -0.0002 0.0320 -0.0280 0.0027 -0.0005 0.2483 0.0253 -0.0054 0.0009 0.0015 -0.0015 0.0178 0.0026 0.0107 -0.0077 -0.0207 -0.0049 0.0059 0.0038 ( 50.19%) -0.7084* C 4 s( 35.90%)p 1.78( 63.99%)d 0.00( 0.11%) -0.0001 -0.5991 0.0084 -0.0004 -0.0009 0.7471 -0.0059 -0.0123 0.0025 -0.0046 -0.0263 0.0037 -0.0012 -0.2822 0.0339 0.0006 0.0005 0.0093 -0.0039 0.0115 0.0046 0.0103 -0.0079 -0.0238 -0.0040 0.0108 0.0022 647. (0.30656) BD*( 2) C 3 - C 4 ( 51.44%) 0.7172* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0035 0.0023 0.0012 0.0000 0.2370 0.0032 0.0031 0.0004 0.7471 0.0094 0.0102 0.0007 0.6205 0.0076 0.0088 0.0005 0.0076 0.0053 0.0022 0.0039 -0.0051 -0.0014 -0.0026 0.0017 -0.0134 -0.0019 ( 48.56%) -0.6969* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0001 -0.0011 0.0009 0.0001 0.2388 0.0043 0.0025 0.0003 0.7473 0.0117 0.0095 0.0012 0.6195 0.0097 0.0087 0.0011 -0.0094 -0.0035 -0.0098 -0.0029 0.0014 0.0016 -0.0084 -0.0019 -0.0031 0.0008 648. (0.01768) BD*( 1) C 3 - H 12 ( 38.18%) 0.6179* C 3 s( 28.84%)p 2.47( 71.11%)d 0.00( 0.05%) 0.0004 -0.5367 0.0202 -0.0006 0.0009 0.2258 0.0083 0.0010 -0.0021 0.4738 0.0081 -0.0001 -0.0003 -0.6598 -0.0112 0.0002 0.0012 -0.0053 -0.0040 0.0082 0.0024 0.0168 0.0037 0.0024 0.0049 -0.0070 -0.0052 ( 61.82%) -0.7862* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0032 -0.0005 -0.0066 -0.0100 0.0152 649. (0.01665) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.68%)p 1.80( 64.21%)d 0.00( 0.11%) -0.0000 -0.5972 0.0128 0.0026 0.0007 -0.2462 0.0437 -0.0014 0.0019 -0.4375 -0.0040 0.0076 -0.0015 0.6228 -0.0118 -0.0081 0.0012 0.0012 -0.0072 0.0076 0.0031 0.0294 -0.0003 0.0004 0.0061 -0.0082 -0.0053 ( 50.00%) -0.7071* C 5 s( 35.73%)p 1.80( 64.16%)d 0.00( 0.11%) -0.0000 -0.5977 0.0103 0.0015 0.0000 0.1911 0.0327 0.0076 0.0017 0.4588 -0.0251 0.0050 -0.0001 -0.6264 0.0176 -0.0094 -0.0005 -0.0028 -0.0056 0.0149 0.0003 0.0256 0.0010 -0.0047 0.0078 -0.0066 -0.0059 650. (0.01443) BD*( 1) C 4 - H 11 ( 39.54%) 0.6288* C 4 s( 28.28%)p 2.53( 71.67%)d 0.00( 0.04%) 0.0004 -0.5315 -0.0173 -0.0021 0.0002 -0.5671 -0.0114 -0.0020 0.0012 0.4985 0.0093 0.0013 -0.0015 -0.3827 -0.0063 -0.0012 0.0010 0.0121 0.0073 -0.0104 -0.0070 0.0079 0.0028 0.0001 -0.0003 0.0030 0.0024 ( 60.46%) -0.7776* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0010 -0.0008 0.0133 -0.0119 0.0093 651. (0.01640) BD*( 1) C 5 - C 6 ( 50.03%) 0.7073* C 5 s( 35.71%)p 1.80( 64.18%)d 0.00( 0.11%) 0.0000 0.5975 -0.0107 -0.0019 -0.0001 -0.5180 -0.0158 -0.0114 -0.0018 0.4783 -0.0238 0.0050 0.0002 -0.3775 0.0348 -0.0024 0.0006 -0.0196 -0.0044 0.0060 0.0091 -0.0187 0.0023 0.0117 -0.0047 -0.0078 -0.0006 ( 49.97%) -0.7069* C 6 s( 35.76%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5979 -0.0135 -0.0019 -0.0004 0.5571 -0.0414 -0.0030 -0.0008 -0.4651 -0.0013 0.0079 -0.0017 0.3354 0.0175 -0.0078 0.0025 -0.0183 -0.0043 0.0083 0.0080 -0.0238 0.0047 0.0045 -0.0024 -0.0030 -0.0022 652. (0.32520) BD*( 2) C 5 - C 6 ( 50.73%) 0.7122* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0011 -0.0008 0.0006 0.0002 0.2399 0.0045 -0.0039 0.0003 0.7470 0.0126 -0.0108 0.0015 0.6193 0.0109 -0.0092 0.0011 -0.0110 -0.0023 -0.0099 -0.0031 0.0033 0.0003 -0.0070 -0.0036 0.0010 -0.0026 ( 49.27%) -0.7020* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0008 -0.0006 0.0004 0.0001 0.2431 0.0040 0.0034 -0.0002 0.7422 0.0116 0.0107 -0.0003 0.6239 0.0099 0.0091 -0.0001 -0.0020 0.0018 0.0035 0.0028 0.0022 0.0001 0.0081 0.0034 0.0129 0.0032 653. (0.01412) BD*( 1) C 5 - H 10 ( 39.61%) 0.6294* C 5 s( 28.42%)p 2.52( 71.54%)d 0.00( 0.04%) 0.0004 -0.5328 -0.0172 -0.0031 -0.0001 -0.7971 -0.0156 0.0034 0.0017 0.0234 0.0005 -0.0004 0.0000 0.2815 0.0058 -0.0012 -0.0006 0.0002 -0.0003 0.0099 0.0057 -0.0022 -0.0020 -0.0139 -0.0078 0.0063 0.0036 ( 60.39%) -0.7771* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 -0.0009 0.0191 -0.0005 -0.0068 654. (0.01711) BD*( 1) C 6 - C 7 ( 50.36%) 0.7097* C 6 s( 35.76%)p 1.79( 64.13%)d 0.00( 0.12%) 0.0001 0.5979 -0.0083 -0.0001 0.0009 -0.7588 0.0245 0.0091 -0.0020 0.0389 -0.0276 0.0033 -0.0015 0.2486 0.0233 -0.0078 0.0026 -0.0010 0.0010 -0.0197 -0.0013 -0.0126 0.0094 0.0212 0.0043 -0.0052 -0.0041 ( 49.64%) -0.7045* C 7 s( 35.74%)p 1.80( 64.16%)d 0.00( 0.09%) -0.0000 0.5977 0.0147 -0.0007 0.0001 0.7485 -0.0033 -0.0047 0.0015 -0.0123 -0.0260 0.0021 -0.0001 -0.2818 0.0316 -0.0017 -0.0005 -0.0077 0.0033 -0.0122 -0.0037 -0.0081 0.0071 0.0220 0.0037 -0.0098 -0.0019 655. (0.01414) BD*( 1) C 6 - H 9 ( 39.57%) 0.6290* C 6 s( 28.34%)p 2.53( 71.62%)d 0.00( 0.04%) -0.0004 0.5320 0.0178 0.0019 -0.0004 0.2271 0.0043 0.0006 -0.0003 0.4792 0.0087 0.0007 -0.0014 -0.6593 -0.0124 -0.0018 0.0017 0.0047 0.0045 -0.0057 -0.0040 -0.0136 -0.0062 -0.0048 -0.0036 0.0076 0.0051 ( 60.43%) -0.7774* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0011 0.0008 -0.0051 -0.0117 0.0157 656. (0.01656) BD*( 1) C 7 - H 8 ( 38.93%) 0.6240* C 7 s( 28.45%)p 2.51( 71.48%)d 0.00( 0.07%) -0.0003 0.5329 -0.0227 -0.0005 0.0001 -0.5594 -0.0157 0.0017 0.0028 0.5080 0.0048 -0.0027 -0.0029 -0.3787 -0.0016 0.0020 0.0019 -0.0171 -0.0032 0.0107 0.0054 -0.0143 0.0023 0.0038 -0.0028 -0.0055 -0.0007 ( 61.07%) -0.7814* H 8 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0010 0.0013 0.0103 -0.0102 0.0069 657. (0.02308) BD*( 1) C 13 - C 14 ( 49.27%) 0.7019* C 13 s( 35.78%)p 1.79( 64.11%)d 0.00( 0.11%) -0.0000 -0.5978 -0.0204 -0.0074 -0.0007 0.7968 -0.0235 0.0046 0.0022 -0.0734 0.0105 0.0046 0.0004 0.0006 0.0058 0.0014 0.0004 -0.0041 0.0028 -0.0037 0.0009 -0.0118 0.0058 -0.0194 -0.0118 0.0187 0.0028 ( 50.73%) -0.7122* C 14 s( 35.83%)p 1.79( 64.08%)d 0.00( 0.09%) -0.0001 -0.5984 -0.0122 -0.0008 -0.0001 -0.7999 0.0114 0.0064 -0.0016 0.0075 0.0201 -0.0015 0.0014 -0.0170 0.0116 -0.0010 0.0007 0.0046 -0.0003 0.0005 -0.0004 -0.0097 0.0065 -0.0182 -0.0088 0.0183 -0.0001 658. (0.37075) BD*( 2) C 13 - C 14 ( 47.06%) 0.6860* C 13 s( 0.01%)p99.99( 99.97%)d 1.52( 0.02%) 0.0001 0.0090 -0.0036 -0.0029 0.0002 0.0510 -0.0000 0.0016 0.0007 0.4744 -0.0112 -0.0044 0.0001 -0.8785 0.0158 -0.0011 0.0004 -0.0042 -0.0035 0.0068 0.0080 -0.0018 0.0021 0.0001 0.0014 0.0021 0.0019 ( 52.94%) -0.7276* C 14 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 -0.0037 -0.0021 -0.0005 -0.0003 0.0259 0.0011 -0.0001 -0.0006 0.4575 -0.0010 0.0007 0.0018 -0.8886 -0.0049 -0.0039 -0.0036 0.0072 0.0014 -0.0131 -0.0032 0.0044 0.0014 0.0038 0.0011 0.0058 0.0006 659. (0.02288) BD*( 1) C 13 - C 18 ( 49.27%) 0.7019* C 13 s( 35.91%)p 1.78( 63.99%)d 0.00( 0.10%) -0.0000 -0.5988 -0.0240 -0.0001 -0.0002 -0.3921 0.0222 0.0012 0.0003 0.6246 -0.0127 0.0099 0.0036 0.3085 -0.0074 0.0036 0.0022 0.0095 0.0102 0.0029 0.0060 -0.0219 -0.0023 0.0080 0.0060 0.0138 -0.0008 ( 50.73%) -0.7123* C 18 s( 35.74%)p 1.80( 64.16%)d 0.00( 0.10%) -0.0001 -0.5977 -0.0122 0.0001 -0.0003 0.3384 0.0198 -0.0031 0.0027 -0.6471 0.0182 0.0045 -0.0000 -0.3280 0.0098 0.0024 0.0003 0.0147 0.0060 0.0059 0.0039 -0.0188 -0.0003 0.0007 0.0078 0.0158 -0.0041 660. (0.01790) BD*( 1) C 14 - C 15 ( 49.72%) 0.7051* C 14 s( 35.86%)p 1.79( 64.04%)d 0.00( 0.09%) 0.0000 -0.5987 -0.0147 0.0004 -0.0001 0.4469 -0.0414 0.0012 0.0007 0.5825 0.0100 -0.0048 0.0016 0.3154 0.0033 -0.0030 0.0007 -0.0129 -0.0078 -0.0075 -0.0036 -0.0208 0.0014 0.0063 0.0028 0.0128 -0.0029 ( 50.28%) -0.7091* C 15 s( 35.83%)p 1.79( 64.05%)d 0.00( 0.11%) -0.0001 -0.5985 0.0092 0.0000 -0.0008 -0.4077 -0.0256 0.0105 -0.0033 -0.6045 0.0315 0.0059 -0.0009 -0.3268 0.0160 0.0031 -0.0004 -0.0171 -0.0066 -0.0098 -0.0032 -0.0185 0.0009 -0.0036 0.0068 0.0166 -0.0050 661. (0.01615) BD*( 1) C 14 - H 23 ( 39.12%) 0.6255* C 14 s( 28.21%)p 2.54( 71.72%)d 0.00( 0.07%) 0.0004 -0.5306 0.0222 0.0004 0.0002 0.3972 -0.0018 -0.0019 -0.0026 -0.6704 -0.0138 0.0023 0.0035 -0.3313 -0.0071 0.0007 0.0018 0.0146 0.0052 0.0064 0.0031 -0.0159 0.0010 0.0077 0.0041 0.0095 -0.0026 ( 60.88%) -0.7802* H 23 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0009 -0.0014 -0.0076 0.0127 0.0058 662. (0.01630) BD*( 1) C 15 - C 16 ( 49.93%) 0.7066* C 15 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) -0.0001 -0.5979 0.0125 0.0023 0.0005 -0.3408 -0.0276 0.0096 -0.0033 0.6455 -0.0313 -0.0062 0.0002 0.3259 -0.0172 -0.0033 0.0003 0.0166 0.0055 0.0080 0.0031 -0.0203 0.0011 0.0015 0.0070 0.0158 -0.0047 ( 50.07%) -0.7076* C 16 s( 35.73%)p 1.80( 64.16%)d 0.00( 0.11%) -0.0000 -0.5977 0.0103 0.0016 0.0000 0.3931 -0.0446 0.0009 -0.0008 -0.6192 -0.0010 -0.0109 -0.0016 -0.3187 -0.0018 -0.0058 -0.0009 0.0102 0.0081 0.0045 0.0047 -0.0235 0.0016 0.0082 0.0050 0.0144 -0.0039 663. (0.32558) BD*( 2) C 15 - C 16 ( 49.63%) 0.7045* C 15 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0013 0.0012 -0.0002 0.0000 0.0244 0.0010 0.0006 -0.0001 0.4615 0.0075 0.0079 -0.0001 -0.8864 -0.0142 -0.0133 0.0004 0.0064 0.0016 -0.0127 -0.0031 0.0034 0.0029 0.0032 0.0020 0.0046 0.0030 ( 50.37%) -0.7097* C 16 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0008 0.0005 -0.0004 -0.0002 0.0224 0.0005 -0.0001 0.0001 0.4679 0.0085 -0.0073 0.0008 -0.8830 -0.0156 0.0135 -0.0017 0.0019 -0.0011 -0.0026 0.0022 -0.0094 -0.0029 -0.0067 -0.0023 -0.0113 -0.0039 664. (0.01421) BD*( 1) C 15 - H 22 ( 39.56%) 0.6290* C 15 s( 28.26%)p 2.54( 71.70%)d 0.00( 0.04%) -0.0004 0.5313 0.0177 0.0021 -0.0002 -0.8454 -0.0160 -0.0020 0.0024 0.0446 0.0005 0.0001 -0.0005 0.0007 -0.0006 -0.0003 -0.0001 -0.0033 -0.0000 -0.0006 0.0001 -0.0008 -0.0023 0.0158 0.0094 -0.0085 -0.0036 ( 60.44%) -0.7774* H 22 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0010 0.0008 0.0203 -0.0013 -0.0001 665. (0.01637) BD*( 1) C 16 - C 17 ( 50.02%) 0.7073* C 16 s( 35.70%)p 1.80( 64.19%)d 0.00( 0.11%) 0.0000 0.5974 -0.0106 -0.0015 0.0000 0.7972 -0.0172 0.0122 0.0011 -0.0636 0.0370 0.0037 0.0014 -0.0129 0.0190 0.0019 0.0009 0.0027 -0.0024 0.0029 -0.0011 0.0107 -0.0076 0.0206 0.0078 -0.0203 0.0014 ( 49.98%) -0.7069* C 17 s( 35.75%)p 1.79( 64.14%)d 0.00( 0.11%) 0.0000 0.5977 -0.0130 -0.0019 -0.0006 -0.7992 0.0204 0.0094 -0.0013 0.0144 0.0352 -0.0049 0.0023 -0.0185 0.0193 -0.0017 0.0012 -0.0070 0.0010 -0.0018 0.0005 0.0105 -0.0075 0.0203 0.0081 -0.0203 0.0013 666. (0.01398) BD*( 1) C 16 - H 21 ( 39.62%) 0.6295* C 16 s( 28.44%)p 2.52( 71.52%)d 0.00( 0.04%) -0.0004 0.5330 0.0172 0.0029 -0.0000 -0.4541 -0.0087 0.0016 0.0012 -0.6256 -0.0118 0.0022 0.0014 -0.3425 -0.0068 0.0016 0.0007 0.0132 0.0080 0.0073 0.0042 0.0087 0.0041 -0.0046 -0.0030 -0.0034 -0.0013 ( 60.38%) -0.7770* H 21 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 0.0009 0.0110 0.0149 0.0082 667. (0.01720) BD*( 1) C 17 - C 18 ( 50.34%) 0.7095* C 17 s( 35.78%)p 1.79( 64.10%)d 0.00( 0.11%) 0.0001 0.5981 -0.0081 -0.0001 0.0008 0.4502 -0.0430 -0.0022 -0.0004 0.5768 0.0079 -0.0098 0.0025 0.3218 0.0028 -0.0055 0.0014 0.0117 0.0090 0.0072 0.0044 0.0239 -0.0020 -0.0071 -0.0028 -0.0141 0.0037 ( 49.66%) -0.7047* C 18 s( 35.80%)p 1.79( 64.10%)d 0.00( 0.10%) -0.0000 0.5982 0.0136 -0.0000 0.0001 -0.4111 -0.0273 0.0051 -0.0008 -0.5981 0.0301 0.0035 0.0004 -0.3351 0.0142 0.0019 0.0000 0.0153 0.0073 0.0099 0.0032 0.0183 -0.0007 0.0019 -0.0056 -0.0143 0.0041 668. (0.31315) BD*( 2) C 17 - C 18 ( 48.86%) 0.6990* C 17 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0003 0.0010 0.0013 0.0004 0.0286 0.0005 -0.0004 0.0003 0.4700 0.0074 0.0044 0.0009 -0.8818 -0.0142 -0.0107 -0.0013 0.0000 0.0008 0.0008 -0.0009 -0.0101 -0.0019 -0.0070 -0.0015 -0.0116 -0.0036 ( 51.14%) -0.7151* C 18 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0013 -0.0026 0.0011 0.0003 0.0366 0.0002 -0.0021 -0.0005 0.4679 0.0044 0.0052 0.0003 -0.8827 -0.0085 -0.0132 -0.0009 -0.0066 -0.0020 0.0124 0.0037 0.0014 0.0032 0.0017 0.0019 0.0055 0.0033 669. (0.01407) BD*( 1) C 17 - H 20 ( 39.58%) 0.6292* C 17 s( 28.33%)p 2.53( 71.63%)d 0.00( 0.04%) -0.0004 0.5319 0.0173 0.0019 -0.0001 0.3931 0.0071 0.0011 -0.0012 -0.6664 -0.0120 -0.0014 0.0015 -0.3426 -0.0066 -0.0019 0.0008 -0.0120 -0.0073 -0.0063 -0.0039 0.0095 0.0043 -0.0061 -0.0053 -0.0040 -0.0007 ( 60.42%) -0.7773* H 20 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0009 -0.0095 0.0158 0.0082 670. (0.01619) BD*( 1) C 18 - H 19 ( 39.08%) 0.6251* C 18 s( 28.35%)p 2.53( 71.59%)d 0.00( 0.06%) 0.0004 -0.5321 0.0209 -0.0001 0.0004 -0.8443 -0.0167 0.0004 0.0010 0.0524 -0.0044 0.0012 0.0015 -0.0064 -0.0025 -0.0001 0.0005 0.0003 0.0025 -0.0010 0.0007 -0.0024 0.0043 -0.0178 -0.0073 0.0122 0.0009 ( 60.92%) -0.7805* H 19 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0014 -0.0006 0.0182 -0.0013 0.0002 671. (0.02606) BD*( 1) C 24 - C 25 ( 49.59%) 0.7042* C 24 s( 36.73%)p 1.72( 63.16%)d 0.00( 0.11%) -0.0000 -0.6055 -0.0264 -0.0072 -0.0005 0.2673 -0.0079 0.0018 0.0007 -0.0268 -0.0116 -0.0041 -0.0007 0.7473 -0.0256 0.0025 0.0018 0.0101 -0.0032 -0.0186 -0.0051 0.0083 0.0015 0.0064 -0.0062 -0.0185 -0.0101 ( 50.41%) -0.7100* C 25 s( 36.05%)p 1.77( 63.86%)d 0.00( 0.09%) -0.0001 -0.6003 -0.0120 -0.0007 0.0002 -0.2962 0.0084 0.0018 -0.0001 0.1038 -0.0257 0.0004 -0.0015 -0.7344 0.0058 0.0065 -0.0012 0.0057 -0.0027 -0.0168 -0.0027 -0.0023 0.0047 0.0059 -0.0067 -0.0195 -0.0061 672. (0.02174) BD*( 1) C 24 - C 29 ( 49.61%) 0.7043* C 24 s( 35.45%)p 1.82( 64.44%)d 0.00( 0.11%) -0.0001 -0.5947 -0.0284 0.0033 -0.0005 0.0136 0.0031 0.0028 0.0010 -0.6197 0.0168 -0.0113 -0.0044 -0.5090 0.0257 -0.0010 -0.0008 0.0093 -0.0033 -0.0051 0.0042 -0.0173 -0.0122 0.0225 0.0026 -0.0006 0.0002 ( 50.39%) -0.7099* C 29 s( 35.93%)p 1.78( 63.97%)d 0.00( 0.10%) -0.0001 -0.5993 -0.0118 0.0002 -0.0004 -0.0385 0.0111 -0.0004 0.0012 0.6419 -0.0220 -0.0041 -0.0008 0.4746 0.0131 -0.0047 0.0027 0.0058 -0.0029 -0.0082 0.0058 -0.0192 -0.0081 0.0172 0.0014 -0.0107 0.0042 673. (0.34802) BD*( 2) C 24 - C 29 ( 46.70%) 0.6834* C 24 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 -0.0009 0.0013 0.0009 -0.0001 -0.9077 0.0144 -0.0079 0.0008 -0.2772 0.0046 -0.0015 0.0009 0.3142 -0.0035 0.0041 -0.0002 -0.0068 -0.0074 -0.0026 -0.0039 0.0018 0.0015 0.0036 0.0039 0.0014 0.0019 ( 53.30%) -0.7300* C 29 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0003 0.0001 0.0005 0.0002 -0.9096 -0.0014 -0.0053 -0.0027 -0.2804 0.0013 0.0002 -0.0009 0.3060 -0.0004 -0.0001 0.0004 0.0071 0.0027 0.0128 0.0034 0.0023 0.0002 0.0009 -0.0002 -0.0075 -0.0024 674. (0.01874) BD*( 1) C 25 - C 26 ( 49.77%) 0.7055* C 25 s( 35.88%)p 1.78( 64.02%)d 0.00( 0.09%) 0.0000 -0.5988 -0.0149 0.0007 -0.0002 0.3081 -0.0139 -0.0011 0.0005 -0.6865 -0.0042 0.0051 -0.0015 0.2685 -0.0409 0.0021 0.0002 0.0169 0.0023 -0.0086 0.0017 0.0058 0.0068 0.0206 -0.0008 0.0057 0.0058 ( 50.23%) -0.7087* C 26 s( 35.97%)p 1.78( 63.92%)d 0.00( 0.11%) -0.0001 -0.5997 0.0090 0.0002 -0.0007 -0.2976 -0.0020 0.0051 -0.0015 0.7053 -0.0301 -0.0072 0.0015 -0.2259 -0.0316 0.0086 -0.0030 0.0185 0.0016 -0.0143 0.0042 0.0124 0.0049 0.0174 0.0003 -0.0009 0.0089 675. (0.31972) BD*( 2) C 25 - C 26 ( 50.50%) 0.7106* C 25 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0009 -0.0020 0.0007 -0.0000 0.9034 0.0141 0.0133 0.0037 0.2796 0.0024 0.0042 0.0013 -0.3240 -0.0058 -0.0059 -0.0002 0.0121 0.0046 0.0040 -0.0007 -0.0025 -0.0027 -0.0051 -0.0046 -0.0032 0.0012 ( 49.50%) -0.7036* C 26 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0013 0.0013 0.0004 0.9043 0.0134 0.0117 0.0012 0.2783 0.0043 0.0058 0.0002 -0.3226 -0.0050 -0.0049 -0.0005 -0.0052 -0.0026 0.0088 0.0017 0.0059 0.0018 0.0085 0.0024 -0.0072 -0.0012 676. (0.01752) BD*( 1) C 25 - H 34 ( 39.16%) 0.6258* C 25 s( 27.96%)p 2.57( 71.97%)d 0.00( 0.07%) -0.0004 0.5283 -0.0226 -0.0003 -0.0001 0.0147 0.0048 0.0010 0.0004 -0.6614 -0.0142 0.0014 0.0034 -0.5307 -0.0028 0.0016 0.0030 -0.0031 0.0033 0.0015 -0.0035 0.0203 0.0055 -0.0146 -0.0001 0.0033 -0.0019 ( 60.84%) -0.7800* H 34 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0011 0.0014 0.0003 0.0124 0.0097 677. (0.01644) BD*( 1) C 26 - C 27 ( 49.93%) 0.7066* C 26 s( 35.69%)p 1.80( 64.20%)d 0.00( 0.11%) -0.0000 -0.5972 0.0123 0.0027 0.0002 0.0306 -0.0180 0.0020 -0.0011 -0.6456 0.0380 0.0052 0.0001 -0.4712 -0.0175 0.0107 -0.0034 0.0051 -0.0036 -0.0077 0.0060 -0.0215 -0.0069 0.0185 -0.0003 -0.0103 0.0042 ( 50.07%) -0.7076* C 27 s( 35.69%)p 1.80( 64.20%)d 0.00( 0.11%) -0.0000 -0.5973 0.0102 0.0022 -0.0001 -0.0089 -0.0168 -0.0024 -0.0007 0.6126 0.0073 0.0114 0.0019 0.5143 -0.0407 0.0033 -0.0004 0.0089 -0.0048 -0.0057 0.0051 -0.0180 -0.0087 0.0225 -0.0011 -0.0026 0.0015 678. (0.01459) BD*( 1) C 26 - H 33 ( 39.61%) 0.6293* C 26 s( 28.20%)p 2.54( 71.76%)d 0.00( 0.04%) -0.0004 0.5307 0.0173 0.0029 -0.0004 -0.3028 -0.0056 -0.0005 0.0007 0.0705 0.0023 0.0004 0.0001 -0.7878 -0.0146 -0.0014 0.0024 0.0003 0.0003 0.0097 0.0054 -0.0009 -0.0031 0.0028 0.0033 0.0150 0.0078 ( 60.39%) -0.7771* H 33 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0012 0.0007 0.0072 -0.0016 0.0189 679. (0.01658) BD*( 1) C 27 - C 28 ( 49.98%) 0.7069* C 27 s( 35.79%)p 1.79( 64.10%)d 0.00( 0.11%) -0.0000 -0.5982 0.0104 0.0017 -0.0002 -0.2791 -0.0029 -0.0056 -0.0008 0.0408 0.0372 0.0058 0.0017 -0.7478 0.0249 -0.0104 -0.0009 0.0096 -0.0047 -0.0197 -0.0012 0.0050 0.0017 0.0077 -0.0080 -0.0199 -0.0062 ( 50.02%) -0.7073* C 28 s( 35.72%)p 1.80( 64.17%)d 0.00( 0.11%) -0.0000 -0.5975 0.0131 0.0023 0.0005 0.2857 -0.0163 -0.0020 0.0000 -0.0989 0.0410 -0.0039 0.0023 0.7403 -0.0100 -0.0092 0.0017 0.0056 -0.0034 -0.0185 -0.0014 -0.0039 0.0051 0.0072 -0.0081 -0.0236 -0.0047 680. (0.32369) BD*( 2) C 27 - C 28 ( 50.32%) 0.7094* C 27 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0009 0.0003 -0.0016 -0.0004 0.9037 0.0159 -0.0115 0.0012 0.2819 0.0050 -0.0036 0.0004 -0.3211 -0.0053 0.0039 -0.0004 -0.0077 -0.0002 0.0070 0.0041 0.0066 0.0016 0.0095 0.0023 -0.0054 -0.0031 ( 49.68%) -0.7048* C 28 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0006 0.0002 -0.0003 -0.0001 0.9069 0.0139 0.0121 0.0002 0.2808 0.0042 0.0036 0.0004 -0.3130 -0.0049 -0.0035 -0.0001 -0.0084 -0.0006 -0.0116 -0.0046 -0.0010 -0.0016 0.0009 -0.0018 0.0072 0.0032 681. (0.01399) BD*( 1) C 27 - H 32 ( 39.64%) 0.6296* C 27 s( 28.38%)p 2.52( 71.57%)d 0.00( 0.04%) 0.0004 -0.5325 -0.0169 -0.0036 0.0003 0.3230 0.0061 -0.0011 -0.0008 -0.7357 -0.0139 0.0026 0.0016 0.2645 0.0053 -0.0010 -0.0007 0.0103 0.0055 -0.0030 -0.0011 0.0093 0.0059 0.0087 0.0046 0.0076 0.0049 ( 60.36%) -0.7769* H 32 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 -0.0009 -0.0078 0.0176 -0.0063 682. (0.01778) BD*( 1) C 28 - C 29 ( 50.24%) 0.7088* C 28 s( 35.82%)p 1.79( 64.07%)d 0.00( 0.11%) 0.0001 0.5984 -0.0078 0.0001 0.0008 0.3068 -0.0134 -0.0031 0.0004 -0.6856 -0.0029 0.0105 -0.0023 0.2728 -0.0416 0.0003 -0.0011 -0.0181 -0.0020 0.0091 -0.0020 -0.0037 -0.0083 -0.0231 0.0015 -0.0053 -0.0066 ( 49.76%) -0.7054* C 29 s( 35.75%)p 1.79( 64.15%)d 0.00( 0.10%) -0.0000 0.5977 0.0141 -0.0011 0.0003 -0.2944 -0.0032 0.0029 -0.0001 0.7083 -0.0283 -0.0045 -0.0005 -0.2264 -0.0337 0.0048 -0.0007 -0.0174 -0.0023 0.0120 -0.0026 -0.0112 -0.0055 -0.0174 -0.0008 -0.0005 -0.0081 683. (0.01457) BD*( 1) C 28 - H 31 ( 39.58%) 0.6291* C 28 s( 28.32%)p 2.53( 71.63%)d 0.00( 0.04%) 0.0004 -0.5319 -0.0171 -0.0020 0.0003 0.0232 0.0007 -0.0002 -0.0001 -0.6625 -0.0127 -0.0018 0.0013 -0.5260 -0.0093 -0.0020 0.0013 0.0000 -0.0009 0.0013 0.0020 -0.0159 -0.0092 0.0088 0.0044 -0.0014 0.0006 ( 60.42%) -0.7773* H 31 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0010 -0.0009 -0.0006 0.0157 0.0125 684. (0.01976) BD*( 1) C 29 - H 30 ( 38.73%) 0.6224* C 29 s( 28.21%)p 2.54( 71.74%)d 0.00( 0.05%) 0.0004 -0.5307 0.0201 -0.0013 0.0007 -0.2894 -0.0079 -0.0002 0.0009 0.0737 0.0059 -0.0007 -0.0015 -0.7924 -0.0140 -0.0008 0.0010 0.0036 -0.0029 -0.0126 -0.0026 0.0033 0.0020 -0.0003 -0.0046 -0.0165 -0.0069 ( 61.27%) -0.7827* H 30 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0031 -0.0005 0.0064 -0.0029 0.0182 685. (0.00737) BD*( 1) C 35 - C 36 ( 49.71%) 0.7051* C 35 s( 35.14%)p 1.84( 64.72%)d 0.00( 0.14%) 0.0000 -0.5921 -0.0288 0.0030 -0.0003 0.6412 -0.0180 -0.0090 0.0021 0.2087 -0.0069 -0.0010 0.0012 -0.4360 0.0441 -0.0028 -0.0005 -0.0081 -0.0021 0.0141 0.0074 0.0039 0.0009 -0.0322 -0.0016 -0.0004 0.0021 ( 50.29%) -0.7092* C 36 s( 31.31%)p 2.19( 68.60%)d 0.00( 0.09%) -0.0003 -0.5588 -0.0300 -0.0010 0.0003 -0.6458 0.0227 0.0052 -0.0026 -0.2168 0.0008 0.0035 -0.0013 0.4704 -0.0033 -0.0090 0.0015 -0.0100 0.0007 0.0208 0.0008 0.0073 -0.0005 -0.0164 0.0015 -0.0015 0.0008 686. (0.01443) BD*( 1) C 35 - H 40 ( 38.87%) 0.6235* C 35 s( 28.51%)p 2.50( 71.37%)d 0.00( 0.12%) 0.0003 -0.5339 0.0017 -0.0067 0.0000 -0.6610 0.0162 -0.0012 -0.0002 -0.3345 0.0022 -0.0042 -0.0011 -0.4050 0.0239 -0.0098 -0.0008 -0.0285 -0.0043 -0.0046 -0.0099 -0.0075 -0.0043 -0.0046 -0.0050 0.0086 0.0036 ( 61.13%) -0.7818* H 40 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0019 -0.0011 0.0155 0.0088 0.0085 687. (0.01308) BD*( 1) C 36 - H 37 ( 39.99%) 0.6324* C 36 s( 22.52%)p 3.44( 77.39%)d 0.00( 0.10%) 0.0002 -0.4744 0.0083 -0.0029 -0.0004 -0.2579 -0.0133 -0.0016 -0.0001 0.4590 0.0036 0.0062 -0.0015 -0.7045 -0.0057 -0.0066 0.0027 0.0077 0.0007 -0.0128 -0.0013 0.0229 -0.0001 0.0059 -0.0004 -0.0130 -0.0004 ( 60.01%) -0.7747* H 37 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0017 0.0000 0.0035 -0.0086 0.0119 688. (0.02468) BD*( 1) C 36 - H 38 ( 40.66%) 0.6377* C 36 s( 23.37%)p 3.27( 76.53%)d 0.00( 0.10%) -0.0001 0.4834 -0.0096 0.0024 0.0002 -0.4398 0.0036 -0.0044 0.0017 0.6980 0.0129 0.0040 0.0006 0.2907 -0.0035 0.0020 -0.0010 -0.0227 -0.0003 -0.0072 -0.0010 0.0148 0.0004 -0.0088 -0.0012 -0.0102 -0.0004 ( 59.34%) -0.7703* H 38 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0058 -0.0001 0.0080 -0.0114 -0.0052 689. (0.00968) BD*( 1) C 36 - H 39 ( 40.18%) 0.6338* C 36 s( 22.89%)p 3.36( 77.00%)d 0.00( 0.11%) 0.0000 0.4783 -0.0098 -0.0061 -0.0003 -0.5661 0.0037 0.0025 -0.0012 -0.5034 0.0003 0.0022 -0.0020 -0.4425 -0.0161 0.0058 -0.0006 0.0190 0.0003 0.0205 -0.0013 0.0168 -0.0005 0.0007 0.0001 -0.0009 -0.0015 ( 59.82%) -0.7735* H 39 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0018 -0.0000 0.0084 0.0084 0.0058 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) P 1 - C 2 110.4 0.3 110.2 358.8 1.4 71.0 179.2 1.7 2. BD ( 1) P 1 - C 13 118.2 232.9 117.5 235.4 2.3 64.8 53.9 3.1 3. BD ( 1) P 1 - C 24 111.9 115.2 109.0 115.4 3.0 70.8 293.8 3.0 4. BD ( 1) P 1 - C 35 10.0 279.7 4.6 229.2 7.9 162.6 112.9 8.0 6. BD ( 1) C 2 - C 7 141.1 63.4 141.5 65.3 1.3 -- -- -- 7. BD ( 2) C 2 - C 7 141.1 63.4 51.2 72.4 90.3 51.1 71.2 89.7 8. BD ( 1) C 3 - C 4 109.3 358.5 110.2 359.5 1.3 -- -- -- 9. BD ( 2) C 3 - C 4 109.3 358.5 128.4 252.4 90.0 128.3 252.3 89.9 11. BD ( 1) C 4 - C 5 141.4 64.0 -- -- -- 38.8 242.0 1.2 13. BD ( 1) C 5 - C 6 116.5 138.8 115.7 140.0 1.3 -- -- -- 14. BD ( 2) C 5 - C 6 116.5 138.8 51.7 72.2 89.8 51.4 71.9 89.8 16. BD ( 1) C 6 - C 7 70.5 178.2 69.9 179.0 1.0 108.8 357.2 1.1 18. BD ( 1) C 7 - H 8 116.5 137.2 116.2 138.4 1.1 -- -- -- 19. BD ( 1) C 13 - C 14 90.7 177.4 90.6 175.8 1.6 -- -- -- 20. BD ( 2) C 13 - C 14 90.7 177.4 151.9 83.4 91.2 27.0 266.7 89.7 21. BD ( 1) C 13 - C 18 113.6 299.6 112.9 300.5 1.1 -- -- -- 22. BD ( 1) C 14 - C 15 113.6 234.1 113.8 235.3 1.2 -- -- -- 24. BD ( 1) C 15 - C 16 113.8 300.1 -- -- -- 65.6 118.9 1.3 25. BD ( 2) C 15 - C 16 113.8 300.1 152.4 86.9 89.8 152.1 87.2 89.8 27. BD ( 1) C 16 - C 17 89.8 357.2 89.4 358.4 1.3 -- -- -- 29. BD ( 1) C 17 - C 18 65.7 53.9 65.6 55.0 1.0 114.1 232.4 1.3 30. BD ( 2) C 17 - C 18 65.7 53.9 152.0 86.6 90.1 27.9 265.9 90.1 33. BD ( 1) C 24 - C 25 158.2 165.4 159.9 170.6 2.5 -- -- -- 35. BD ( 2) C 24 - C 29 52.3 92.5 71.5 196.9 89.5 72.3 196.9 89.9 36. BD ( 1) C 25 - C 26 108.2 113.6 107.1 113.1 1.2 -- -- -- 37. BD ( 2) C 25 - C 26 108.2 113.6 71.0 197.1 90.0 108.9 17.2 90.1 39. BD ( 1) C 26 - C 27 51.9 91.8 -- -- -- 126.9 272.6 1.3 41. BD ( 1) C 27 - C 28 21.4 346.1 22.3 343.5 1.3 -- -- -- 42. BD ( 2) C 27 - C 28 21.4 346.1 71.3 197.3 89.8 71.8 197.2 89.7 44. BD ( 1) C 28 - C 29 71.9 293.4 -- -- -- 109.2 113.6 1.0 47. BD ( 1) C 35 - C 36 56.0 196.9 58.6 198.2 2.9 125.0 19.0 2.0 48. BD ( 1) C 35 - H 40 62.7 26.1 61.8 27.6 1.6 -- -- -- 50. BD ( 1) C 36 - H 38 69.8 123.8 71.1 121.5 2.4 -- -- -- 51. BD ( 1) C 36 - H 39 119.9 222.0 121.0 221.9 1.1 -- -- -- 77. LP ( 1) C 35 -- -- 98.5 292.3 -- -- -- -- 640. BD*( 1) P 1 - C 13 118.2 232.9 117.5 235.4 2.3 64.8 53.9 3.1 641. BD*( 1) P 1 - C 24 111.9 115.2 109.0 115.4 3.0 70.8 293.8 3.0 645. BD*( 2) C 2 - C 7 141.1 63.4 51.2 72.4 90.3 51.1 71.2 89.7 647. BD*( 2) C 3 - C 4 109.3 358.5 128.4 252.4 90.0 128.3 252.3 89.9 652. BD*( 2) C 5 - C 6 116.5 138.8 51.7 72.2 89.8 51.4 71.9 89.8 658. BD*( 2) C 13 - C 14 90.7 177.4 151.9 83.4 91.2 27.0 266.7 89.7 663. BD*( 2) C 15 - C 16 113.8 300.1 152.4 86.9 89.8 152.1 87.2 89.8 668. BD*( 2) C 17 - C 18 65.7 53.9 152.0 86.6 90.1 27.9 265.9 90.1 673. BD*( 2) C 24 - C 29 52.3 92.5 71.5 196.9 89.5 72.3 196.9 89.9 675. BD*( 2) C 25 - C 26 108.2 113.6 71.0 197.1 90.0 108.9 17.2 90.1 680. BD*( 2) C 27 - C 28 21.4 346.1 71.3 197.3 89.8 71.8 197.2 89.7 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) P 1 - C 2 /126. RY*( 1) C 3 2.21 1.88 0.058 1. BD ( 1) P 1 - C 2 /214. RY*( 1) C 7 2.09 1.91 0.057 1. BD ( 1) P 1 - C 2 /576. RY*( 2) C 35 0.51 1.76 0.027 1. BD ( 1) P 1 - C 2 /640. BD*( 1) P 1 - C 13 1.20 0.82 0.029 1. BD ( 1) P 1 - C 2 /641. BD*( 1) P 1 - C 24 1.60 0.80 0.034 1. BD ( 1) P 1 - C 2 /643. BD*( 1) C 2 - C 3 0.86 1.14 0.028 1. BD ( 1) P 1 - C 2 /644. BD*( 1) C 2 - C 7 1.08 1.14 0.032 1. BD ( 1) P 1 - C 2 /646. BD*( 1) C 3 - C 4 3.45 1.16 0.057 1. BD ( 1) P 1 - C 2 /654. BD*( 1) C 6 - C 7 3.25 1.15 0.055 1. BD ( 1) P 1 - C 2 /657. BD*( 1) C 13 - C 14 1.74 1.14 0.040 1. BD ( 1) P 1 - C 2 /673. BD*( 2) C 24 - C 29 1.08 0.61 0.025 1. BD ( 1) P 1 - C 2 /685. BD*( 1) C 35 - C 36 2.84 1.02 0.049 2. BD ( 1) P 1 - C 13 /283. RY*( 1) C 14 2.17 1.93 0.058 2. BD ( 1) P 1 - C 13 /371. RY*( 1) C 18 2.19 1.88 0.058 2. BD ( 1) P 1 - C 13 /639. BD*( 1) P 1 - C 2 1.18 0.82 0.028 2. BD ( 1) P 1 - C 13 /640. BD*( 1) P 1 - C 13 0.57 0.81 0.020 2. BD ( 1) P 1 - C 13 /641. BD*( 1) P 1 - C 24 1.95 0.80 0.037 2. BD ( 1) P 1 - C 13 /645. BD*( 2) C 2 - C 7 1.04 0.60 0.024 2. BD ( 1) P 1 - C 13 /657. BD*( 1) C 13 - C 14 1.01 1.14 0.030 2. BD ( 1) P 1 - C 13 /659. BD*( 1) C 13 - C 18 0.93 1.14 0.029 2. BD ( 1) P 1 - C 13 /660. BD*( 1) C 14 - C 15 3.43 1.15 0.056 2. BD ( 1) P 1 - C 13 /667. BD*( 1) C 17 - C 18 3.49 1.15 0.057 2. BD ( 1) P 1 - C 13 /672. BD*( 1) C 24 - C 29 1.51 1.15 0.037 2. BD ( 1) P 1 - C 13 /686. BD*( 1) C 35 - H 40 1.82 1.04 0.039 3. BD ( 1) P 1 - C 24 /440. RY*( 1) C 25 2.13 1.89 0.057 3. BD ( 1) P 1 - C 24 /528. RY*( 1) C 29 2.37 1.89 0.060 3. BD ( 1) P 1 - C 24 /639. BD*( 1) P 1 - C 2 1.52 0.79 0.031 3. BD ( 1) P 1 - C 24 /640. BD*( 1) P 1 - C 13 2.20 0.79 0.038 3. BD ( 1) P 1 - C 24 /641. BD*( 1) P 1 - C 24 0.73 0.77 0.022 3. BD ( 1) P 1 - C 24 /642. BD*( 1) P 1 - C 35 0.95 0.91 0.026 3. BD ( 1) P 1 - C 24 /643. BD*( 1) C 2 - C 3 1.95 1.11 0.042 3. BD ( 1) P 1 - C 24 /659. BD*( 1) C 13 - C 18 1.73 1.12 0.039 3. BD ( 1) P 1 - C 24 /671. BD*( 1) C 24 - C 25 0.89 1.12 0.028 3. BD ( 1) P 1 - C 24 /672. BD*( 1) C 24 - C 29 0.60 1.13 0.023 3. BD ( 1) P 1 - C 24 /674. BD*( 1) C 25 - C 26 3.24 1.13 0.054 3. BD ( 1) P 1 - C 24 /682. BD*( 1) C 28 - C 29 4.12 1.13 0.061 3. BD ( 1) P 1 - C 24 /684. BD*( 1) C 29 - H 30 0.52 1.00 0.021 4. BD ( 1) P 1 - C 35 /598. RY*( 2) C 36 1.03 1.46 0.035 4. BD ( 1) P 1 - C 35 /599. RY*( 3) C 36 0.63 2.33 0.034 4. BD ( 1) P 1 - C 35 /639. BD*( 1) P 1 - C 2 0.96 0.89 0.026 4. BD ( 1) P 1 - C 35 /640. BD*( 1) P 1 - C 13 0.88 0.88 0.026 4. BD ( 1) P 1 - C 35 /644. BD*( 1) C 2 - C 7 1.53 1.21 0.038 4. BD ( 1) P 1 - C 35 /658. BD*( 2) C 13 - C 14 0.96 0.67 0.025 4. BD ( 1) P 1 - C 35 /659. BD*( 1) C 13 - C 18 0.59 1.21 0.024 4. BD ( 1) P 1 - C 35 /671. BD*( 1) C 24 - C 25 1.63 1.21 0.040 4. BD ( 1) P 1 - C 35 /685. BD*( 1) C 35 - C 36 1.02 1.09 0.030 4. BD ( 1) P 1 - C 35 /686. BD*( 1) C 35 - H 40 0.54 1.11 0.022 4. BD ( 1) P 1 - C 35 /687. BD*( 1) C 36 - H 37 1.14 1.07 0.031 5. BD ( 1) C 2 - C 3 / 82. RY*( 5) P 1 0.53 1.52 0.026 5. BD ( 1) C 2 - C 3 / 89. RY*( 12) P 1 0.52 2.96 0.035 5. BD ( 1) C 2 - C 3 /148. RY*( 1) C 4 1.36 1.95 0.046 5. BD ( 1) C 2 - C 3 /149. RY*( 2) C 4 1.29 2.01 0.046 5. BD ( 1) C 2 - C 3 /214. RY*( 1) C 7 1.16 2.03 0.044 5. BD ( 1) C 2 - C 3 /215. RY*( 2) C 7 0.98 2.07 0.040 5. BD ( 1) C 2 - C 3 /639. BD*( 1) P 1 - C 2 1.19 0.94 0.030 5. BD ( 1) C 2 - C 3 /644. BD*( 1) C 2 - C 7 3.59 1.26 0.060 5. BD ( 1) C 2 - C 3 /646. BD*( 1) C 3 - C 4 2.96 1.28 0.055 5. BD ( 1) C 2 - C 3 /648. BD*( 1) C 3 - H 12 1.23 1.16 0.034 5. BD ( 1) C 2 - C 3 /650. BD*( 1) C 4 - H 11 2.21 1.13 0.045 5. BD ( 1) C 2 - C 3 /656. BD*( 1) C 7 - H 8 2.98 1.15 0.052 6. BD ( 1) C 2 - C 7 / 82. RY*( 5) P 1 0.62 1.53 0.028 6. BD ( 1) C 2 - C 7 /126. RY*( 1) C 3 1.36 2.01 0.047 6. BD ( 1) C 2 - C 7 /127. RY*( 2) C 3 0.58 1.85 0.029 6. BD ( 1) C 2 - C 7 /192. RY*( 1) C 6 1.32 1.95 0.046 6. BD ( 1) C 2 - C 7 /193. RY*( 2) C 6 1.40 2.02 0.048 6. BD ( 1) C 2 - C 7 /639. BD*( 1) P 1 - C 2 1.11 0.95 0.029 6. BD ( 1) C 2 - C 7 /643. BD*( 1) C 2 - C 3 3.61 1.27 0.060 6. BD ( 1) C 2 - C 7 /648. BD*( 1) C 3 - H 12 2.65 1.16 0.050 6. BD ( 1) C 2 - C 7 /654. BD*( 1) C 6 - C 7 3.14 1.28 0.057 6. BD ( 1) C 2 - C 7 /655. BD*( 1) C 6 - H 9 2.12 1.14 0.044 6. BD ( 1) C 2 - C 7 /656. BD*( 1) C 7 - H 8 1.33 1.15 0.035 7. BD ( 2) C 2 - C 7 / 80. RY*( 3) P 1 0.74 1.18 0.029 7. BD ( 2) C 2 - C 7 /128. RY*( 3) C 3 1.82 0.94 0.040 7. BD ( 2) C 2 - C 7 /194. RY*( 3) C 6 1.21 0.68 0.028 7. BD ( 2) C 2 - C 7 /640. BD*( 1) P 1 - C 13 3.74 0.50 0.041 7. BD ( 2) C 2 - C 7 /642. BD*( 1) P 1 - C 35 0.99 0.62 0.024 7. BD ( 2) C 2 - C 7 /647. BD*( 2) C 3 - C 4 20.69 0.29 0.069 7. BD ( 2) C 2 - C 7 /652. BD*( 2) C 5 - C 6 18.15 0.29 0.064 8. BD ( 1) C 3 - C 4 /104. RY*( 1) C 2 1.37 1.88 0.045 8. BD ( 1) C 3 - C 4 /107. RY*( 4) C 2 0.71 1.76 0.032 8. BD ( 1) C 3 - C 4 /170. RY*( 1) C 5 1.17 1.96 0.043 8. BD ( 1) C 3 - C 4 /171. RY*( 2) C 5 1.35 2.04 0.047 8. BD ( 1) C 3 - C 4 /639. BD*( 1) P 1 - C 2 3.78 0.94 0.054 8. BD ( 1) C 3 - C 4 /643. BD*( 1) C 2 - C 3 3.70 1.26 0.061 8. BD ( 1) C 3 - C 4 /648. BD*( 1) C 3 - H 12 1.02 1.16 0.031 8. BD ( 1) C 3 - C 4 /649. BD*( 1) C 4 - C 5 2.78 1.27 0.053 8. BD ( 1) C 3 - C 4 /650. BD*( 1) C 4 - H 11 0.99 1.13 0.030 8. BD ( 1) C 3 - C 4 /653. BD*( 1) C 5 - H 10 2.43 1.13 0.047 9. BD ( 2) C 3 - C 4 /172. RY*( 3) C 5 1.06 0.73 0.027 9. BD ( 2) C 3 - C 4 /645. BD*( 2) C 2 - C 7 19.14 0.27 0.065 9. BD ( 2) C 3 - C 4 /652. BD*( 2) C 5 - C 6 21.39 0.28 0.070 10. BD ( 1) C 3 - H 12 /104. RY*( 1) C 2 1.70 1.69 0.048 10. BD ( 1) C 3 - H 12 /148. RY*( 1) C 4 1.28 1.75 0.042 10. BD ( 1) C 3 - H 12 /643. BD*( 1) C 2 - C 3 0.99 1.07 0.029 10. BD ( 1) C 3 - H 12 /644. BD*( 1) C 2 - C 7 4.72 1.07 0.063 10. BD ( 1) C 3 - H 12 /646. BD*( 1) C 3 - C 4 0.71 1.08 0.025 10. BD ( 1) C 3 - H 12 /649. BD*( 1) C 4 - C 5 3.73 1.08 0.057 10. BD ( 1) C 3 - H 12 /650. BD*( 1) C 4 - H 11 0.57 0.94 0.021 11. BD ( 1) C 4 - C 5 /126. RY*( 1) C 3 0.99 2.00 0.040 11. BD ( 1) C 4 - C 5 /127. RY*( 2) C 3 1.68 1.84 0.050 11. BD ( 1) C 4 - C 5 /192. RY*( 1) C 6 1.27 1.95 0.044 11. BD ( 1) C 4 - C 5 /193. RY*( 2) C 6 1.31 2.01 0.046 11. BD ( 1) C 4 - C 5 /646. BD*( 1) C 3 - C 4 2.84 1.28 0.054 11. BD ( 1) C 4 - C 5 /648. BD*( 1) C 3 - H 12 2.58 1.16 0.049 11. BD ( 1) C 4 - C 5 /650. BD*( 1) C 4 - H 11 0.97 1.13 0.030 11. BD ( 1) C 4 - C 5 /651. BD*( 1) C 5 - C 6 2.71 1.27 0.052 11. BD ( 1) C 4 - C 5 /653. BD*( 1) C 5 - H 10 0.95 1.13 0.029 11. BD ( 1) C 4 - C 5 /655. BD*( 1) C 6 - H 9 2.54 1.13 0.048 12. BD ( 1) C 4 - H 11 /126. RY*( 1) C 3 1.49 1.82 0.047 12. BD ( 1) C 4 - H 11 /131. RY*( 6) C 3 0.65 2.92 0.039 12. BD ( 1) C 4 - H 11 /170. RY*( 1) C 5 1.40 1.77 0.045 12. BD ( 1) C 4 - H 11 /643. BD*( 1) C 2 - C 3 4.15 1.08 0.060 12. BD ( 1) C 4 - H 11 /646. BD*( 1) C 3 - C 4 0.61 1.09 0.023 12. BD ( 1) C 4 - H 11 /649. BD*( 1) C 4 - C 5 0.55 1.09 0.022 12. BD ( 1) C 4 - H 11 /651. BD*( 1) C 5 - C 6 3.73 1.09 0.057 13. BD ( 1) C 5 - C 6 /148. RY*( 1) C 4 1.32 1.95 0.045 13. BD ( 1) C 5 - C 6 /149. RY*( 2) C 4 1.29 2.01 0.046 13. BD ( 1) C 5 - C 6 /214. RY*( 1) C 7 1.12 2.03 0.043 13. BD ( 1) C 5 - C 6 /215. RY*( 2) C 7 1.47 2.07 0.049 13. BD ( 1) C 5 - C 6 /649. BD*( 1) C 4 - C 5 2.70 1.27 0.052 13. BD ( 1) C 5 - C 6 /650. BD*( 1) C 4 - H 11 2.52 1.13 0.048 13. BD ( 1) C 5 - C 6 /653. BD*( 1) C 5 - H 10 0.94 1.13 0.029 13. BD ( 1) C 5 - C 6 /654. BD*( 1) C 6 - C 7 2.80 1.27 0.053 13. BD ( 1) C 5 - C 6 /655. BD*( 1) C 6 - H 9 0.99 1.13 0.030 13. BD ( 1) C 5 - C 6 /656. BD*( 1) C 7 - H 8 2.58 1.15 0.049 14. BD ( 2) C 5 - C 6 /150. RY*( 3) C 4 1.13 0.70 0.028 14. BD ( 2) C 5 - C 6 /645. BD*( 2) C 2 - C 7 22.84 0.28 0.071 14. BD ( 2) C 5 - C 6 /647. BD*( 2) C 3 - C 4 18.88 0.28 0.066 15. BD ( 1) C 5 - H 10 /148. RY*( 1) C 4 1.47 1.77 0.046 15. BD ( 1) C 5 - H 10 /192. RY*( 1) C 6 1.53 1.77 0.047 15. BD ( 1) C 5 - H 10 /646. BD*( 1) C 3 - C 4 3.83 1.09 0.058 15. BD ( 1) C 5 - H 10 /649. BD*( 1) C 4 - C 5 0.57 1.09 0.022 15. BD ( 1) C 5 - H 10 /651. BD*( 1) C 5 - C 6 0.57 1.09 0.022 15. BD ( 1) C 5 - H 10 /654. BD*( 1) C 6 - C 7 3.81 1.09 0.058 16. BD ( 1) C 6 - C 7 /104. RY*( 1) C 2 1.47 1.88 0.047 16. BD ( 1) C 6 - C 7 /109. RY*( 6) C 2 0.55 1.55 0.026 16. BD ( 1) C 6 - C 7 /170. RY*( 1) C 5 1.20 1.96 0.043 16. BD ( 1) C 6 - C 7 /171. RY*( 2) C 5 1.37 2.04 0.047 16. BD ( 1) C 6 - C 7 /639. BD*( 1) P 1 - C 2 4.00 0.94 0.055 16. BD ( 1) C 6 - C 7 /644. BD*( 1) C 2 - C 7 3.86 1.26 0.062 16. BD ( 1) C 6 - C 7 /651. BD*( 1) C 5 - C 6 2.74 1.27 0.053 16. BD ( 1) C 6 - C 7 /653. BD*( 1) C 5 - H 10 2.42 1.13 0.047 16. BD ( 1) C 6 - C 7 /655. BD*( 1) C 6 - H 9 0.96 1.13 0.030 16. BD ( 1) C 6 - C 7 /656. BD*( 1) C 7 - H 8 1.04 1.15 0.031 17. BD ( 1) C 6 - H 9 /170. RY*( 1) C 5 1.37 1.77 0.044 17. BD ( 1) C 6 - H 9 /214. RY*( 1) C 7 1.51 1.85 0.047 17. BD ( 1) C 6 - H 9 /644. BD*( 1) C 2 - C 7 4.17 1.08 0.060 17. BD ( 1) C 6 - H 9 /649. BD*( 1) C 4 - C 5 3.72 1.09 0.057 17. BD ( 1) C 6 - H 9 /651. BD*( 1) C 5 - C 6 0.57 1.09 0.022 17. BD ( 1) C 6 - H 9 /654. BD*( 1) C 6 - C 7 0.60 1.09 0.023 18. BD ( 1) C 7 - H 8 /104. RY*( 1) C 2 1.37 1.70 0.043 18. BD ( 1) C 7 - H 8 /192. RY*( 1) C 6 1.11 1.76 0.040 18. BD ( 1) C 7 - H 8 /643. BD*( 1) C 2 - C 3 4.43 1.08 0.062 18. BD ( 1) C 7 - H 8 /644. BD*( 1) C 2 - C 7 1.04 1.08 0.030 18. BD ( 1) C 7 - H 8 /651. BD*( 1) C 5 - C 6 3.69 1.09 0.057 18. BD ( 1) C 7 - H 8 /654. BD*( 1) C 6 - C 7 0.68 1.09 0.024 18. BD ( 1) C 7 - H 8 /655. BD*( 1) C 6 - H 9 0.54 0.95 0.020 19. BD ( 1) C 13 - C 14 / 79. RY*( 2) P 1 0.70 1.62 0.030 19. BD ( 1) C 13 - C 14 / 88. RY*( 11) P 1 0.56 3.28 0.039 19. BD ( 1) C 13 - C 14 /305. RY*( 1) C 15 1.31 1.96 0.045 19. BD ( 1) C 13 - C 14 /306. RY*( 2) C 15 1.47 1.99 0.049 19. BD ( 1) C 13 - C 14 /371. RY*( 1) C 18 1.20 2.00 0.044 19. BD ( 1) C 13 - C 14 /372. RY*( 2) C 18 0.94 2.02 0.039 19. BD ( 1) C 13 - C 14 /640. BD*( 1) P 1 - C 13 1.05 0.94 0.029 19. BD ( 1) C 13 - C 14 /659. BD*( 1) C 13 - C 18 3.56 1.27 0.060 19. BD ( 1) C 13 - C 14 /660. BD*( 1) C 14 - C 15 3.13 1.28 0.057 19. BD ( 1) C 13 - C 14 /661. BD*( 1) C 14 - H 23 1.17 1.15 0.033 19. BD ( 1) C 13 - C 14 /664. BD*( 1) C 15 - H 22 2.16 1.14 0.044 19. BD ( 1) C 13 - C 14 /670. BD*( 1) C 18 - H 19 2.81 1.15 0.051 20. BD ( 2) C 13 - C 14 / 81. RY*( 4) P 1 0.85 1.19 0.031 20. BD ( 2) C 13 - C 14 /307. RY*( 3) C 15 1.56 0.69 0.032 20. BD ( 2) C 13 - C 14 /373. RY*( 3) C 18 1.71 0.98 0.040 20. BD ( 2) C 13 - C 14 /639. BD*( 1) P 1 - C 2 0.61 0.50 0.017 20. BD ( 2) C 13 - C 14 /641. BD*( 1) P 1 - C 24 1.06 0.48 0.021 20. BD ( 2) C 13 - C 14 /642. BD*( 1) P 1 - C 35 2.16 0.61 0.035 20. BD ( 2) C 13 - C 14 /663. BD*( 2) C 15 - C 16 18.88 0.29 0.066 20. BD ( 2) C 13 - C 14 /668. BD*( 2) C 17 - C 18 20.58 0.29 0.069 21. BD ( 1) C 13 - C 18 / 79. RY*( 2) P 1 0.67 1.61 0.029 21. BD ( 1) C 13 - C 18 /283. RY*( 1) C 14 1.04 2.06 0.042 21. BD ( 1) C 13 - C 18 /284. RY*( 2) C 14 0.76 1.87 0.034 21. BD ( 1) C 13 - C 18 /349. RY*( 1) C 17 1.30 1.96 0.045 21. BD ( 1) C 13 - C 18 /350. RY*( 2) C 17 1.30 2.03 0.046 21. BD ( 1) C 13 - C 18 /640. BD*( 1) P 1 - C 13 1.19 0.94 0.031 21. BD ( 1) C 13 - C 18 /657. BD*( 1) C 13 - C 14 3.68 1.26 0.061 21. BD ( 1) C 13 - C 18 /661. BD*( 1) C 14 - H 23 2.89 1.15 0.052 21. BD ( 1) C 13 - C 18 /667. BD*( 1) C 17 - C 18 3.15 1.28 0.057 21. BD ( 1) C 13 - C 18 /669. BD*( 1) C 17 - H 20 2.14 1.14 0.044 21. BD ( 1) C 13 - C 18 /670. BD*( 1) C 18 - H 19 1.27 1.15 0.034 22. BD ( 1) C 14 - C 15 /261. RY*( 1) C 13 1.42 1.85 0.046 22. BD ( 1) C 14 - C 15 /263. RY*( 3) C 13 0.60 1.52 0.027 22. BD ( 1) C 14 - C 15 /327. RY*( 1) C 16 1.23 1.96 0.044 22. BD ( 1) C 14 - C 15 /328. RY*( 2) C 16 1.34 2.05 0.047 22. BD ( 1) C 14 - C 15 /640. BD*( 1) P 1 - C 13 3.83 0.94 0.055 22. BD ( 1) C 14 - C 15 /657. BD*( 1) C 13 - C 14 3.88 1.26 0.062 22. BD ( 1) C 14 - C 15 /661. BD*( 1) C 14 - H 23 0.96 1.14 0.030 22. BD ( 1) C 14 - C 15 /662. BD*( 1) C 15 - C 16 2.77 1.27 0.053 22. BD ( 1) C 14 - C 15 /664. BD*( 1) C 15 - H 22 0.99 1.13 0.030 22. BD ( 1) C 14 - C 15 /666. BD*( 1) C 16 - H 21 2.42 1.13 0.047 23. BD ( 1) C 14 - H 23 /261. RY*( 1) C 13 1.26 1.67 0.041 23. BD ( 1) C 14 - H 23 /266. RY*( 6) C 13 0.51 1.84 0.027 23. BD ( 1) C 14 - H 23 /305. RY*( 1) C 15 1.18 1.77 0.041 23. BD ( 1) C 14 - H 23 /657. BD*( 1) C 13 - C 14 0.93 1.08 0.028 23. BD ( 1) C 14 - H 23 /659. BD*( 1) C 13 - C 18 4.48 1.08 0.062 23. BD ( 1) C 14 - H 23 /660. BD*( 1) C 14 - C 15 0.66 1.09 0.024 23. BD ( 1) C 14 - H 23 /662. BD*( 1) C 15 - C 16 3.68 1.09 0.057 23. BD ( 1) C 14 - H 23 /664. BD*( 1) C 15 - H 22 0.53 0.95 0.020 24. BD ( 1) C 15 - C 16 /283. RY*( 1) C 14 1.17 2.06 0.044 24. BD ( 1) C 15 - C 16 /284. RY*( 2) C 14 0.97 1.86 0.038 24. BD ( 1) C 15 - C 16 /349. RY*( 1) C 17 1.30 1.96 0.045 24. BD ( 1) C 15 - C 16 /350. RY*( 2) C 17 1.26 2.02 0.045 24. BD ( 1) C 15 - C 16 /660. BD*( 1) C 14 - C 15 2.88 1.27 0.054 24. BD ( 1) C 15 - C 16 /661. BD*( 1) C 14 - H 23 2.58 1.14 0.048 24. BD ( 1) C 15 - C 16 /664. BD*( 1) C 15 - H 22 0.99 1.13 0.030 24. BD ( 1) C 15 - C 16 /665. BD*( 1) C 16 - C 17 2.70 1.27 0.052 24. BD ( 1) C 15 - C 16 /666. BD*( 1) C 16 - H 21 0.95 1.13 0.029 24. BD ( 1) C 15 - C 16 /669. BD*( 1) C 17 - H 20 2.52 1.13 0.048 25. BD ( 2) C 15 - C 16 /351. RY*( 3) C 17 1.15 0.73 0.028 25. BD ( 2) C 15 - C 16 /658. BD*( 2) C 13 - C 14 22.02 0.28 0.070 25. BD ( 2) C 15 - C 16 /668. BD*( 2) C 17 - C 18 19.38 0.28 0.067 26. BD ( 1) C 15 - H 22 /283. RY*( 1) C 14 1.46 1.87 0.047 26. BD ( 1) C 15 - H 22 /288. RY*( 6) C 14 0.52 2.92 0.035 26. BD ( 1) C 15 - H 22 /327. RY*( 1) C 16 1.37 1.78 0.044 26. BD ( 1) C 15 - H 22 /657. BD*( 1) C 13 - C 14 4.18 1.08 0.060 26. BD ( 1) C 15 - H 22 /660. BD*( 1) C 14 - C 15 0.59 1.09 0.023 26. BD ( 1) C 15 - H 22 /661. BD*( 1) C 14 - H 23 0.52 0.96 0.020 26. BD ( 1) C 15 - H 22 /662. BD*( 1) C 15 - C 16 0.58 1.09 0.022 26. BD ( 1) C 15 - H 22 /665. BD*( 1) C 16 - C 17 3.72 1.09 0.057 27. BD ( 1) C 16 - C 17 /305. RY*( 1) C 15 1.25 1.96 0.044 27. BD ( 1) C 16 - C 17 /306. RY*( 2) C 15 1.27 1.98 0.045 27. BD ( 1) C 16 - C 17 /371. RY*( 1) C 18 1.16 2.00 0.043 27. BD ( 1) C 16 - C 17 /372. RY*( 2) C 18 1.45 2.01 0.048 27. BD ( 1) C 16 - C 17 /662. BD*( 1) C 15 - C 16 2.73 1.27 0.053 27. BD ( 1) C 16 - C 17 /664. BD*( 1) C 15 - H 22 2.54 1.13 0.048 27. BD ( 1) C 16 - C 17 /666. BD*( 1) C 16 - H 21 0.95 1.13 0.029 27. BD ( 1) C 16 - C 17 /667. BD*( 1) C 17 - C 18 2.79 1.27 0.053 27. BD ( 1) C 16 - C 17 /669. BD*( 1) C 17 - H 20 0.98 1.13 0.030 27. BD ( 1) C 16 - C 17 /670. BD*( 1) C 18 - H 19 2.55 1.14 0.048 28. BD ( 1) C 16 - H 21 /305. RY*( 1) C 15 1.52 1.78 0.046 28. BD ( 1) C 16 - H 21 /349. RY*( 1) C 17 1.46 1.77 0.046 28. BD ( 1) C 16 - H 21 /660. BD*( 1) C 14 - C 15 3.88 1.09 0.058 28. BD ( 1) C 16 - H 21 /662. BD*( 1) C 15 - C 16 0.59 1.09 0.023 28. BD ( 1) C 16 - H 21 /665. BD*( 1) C 16 - C 17 0.57 1.09 0.022 28. BD ( 1) C 16 - H 21 /667. BD*( 1) C 17 - C 18 3.77 1.09 0.057 29. BD ( 1) C 17 - C 18 /261. RY*( 1) C 13 1.51 1.85 0.047 29. BD ( 1) C 17 - C 18 /327. RY*( 1) C 16 1.17 1.96 0.043 29. BD ( 1) C 17 - C 18 /328. RY*( 2) C 16 1.38 2.05 0.048 29. BD ( 1) C 17 - C 18 /640. BD*( 1) P 1 - C 13 3.79 0.94 0.054 29. BD ( 1) C 17 - C 18 /659. BD*( 1) C 13 - C 18 3.90 1.26 0.063 29. BD ( 1) C 17 - C 18 /665. BD*( 1) C 16 - C 17 2.71 1.27 0.052 29. BD ( 1) C 17 - C 18 /666. BD*( 1) C 16 - H 21 2.42 1.13 0.047 29. BD ( 1) C 17 - C 18 /669. BD*( 1) C 17 - H 20 0.98 1.13 0.030 29. BD ( 1) C 17 - C 18 /670. BD*( 1) C 18 - H 19 1.02 1.14 0.031 30. BD ( 2) C 17 - C 18 /267. RY*( 7) C 13 0.87 0.98 0.029 30. BD ( 2) C 17 - C 18 /329. RY*( 3) C 16 1.45 0.66 0.030 30. BD ( 2) C 17 - C 18 /658. BD*( 2) C 13 - C 14 19.58 0.27 0.066 30. BD ( 2) C 17 - C 18 /663. BD*( 2) C 15 - C 16 21.12 0.28 0.069 31. BD ( 1) C 17 - H 20 /327. RY*( 1) C 16 1.41 1.78 0.045 31. BD ( 1) C 17 - H 20 /371. RY*( 1) C 18 1.38 1.81 0.045 31. BD ( 1) C 17 - H 20 /376. RY*( 6) C 18 0.65 3.16 0.041 31. BD ( 1) C 17 - H 20 /659. BD*( 1) C 13 - C 18 4.15 1.08 0.060 31. BD ( 1) C 17 - H 20 /662. BD*( 1) C 15 - C 16 3.69 1.09 0.057 31. BD ( 1) C 17 - H 20 /665. BD*( 1) C 16 - C 17 0.56 1.09 0.022 31. BD ( 1) C 17 - H 20 /667. BD*( 1) C 17 - C 18 0.59 1.09 0.023 32. BD ( 1) C 18 - H 19 /261. RY*( 1) C 13 1.38 1.67 0.043 32. BD ( 1) C 18 - H 19 /349. RY*( 1) C 17 1.21 1.77 0.042 32. BD ( 1) C 18 - H 19 /657. BD*( 1) C 13 - C 14 4.70 1.07 0.063 32. BD ( 1) C 18 - H 19 /659. BD*( 1) C 13 - C 18 0.98 1.08 0.029 32. BD ( 1) C 18 - H 19 /665. BD*( 1) C 16 - C 17 3.67 1.08 0.056 32. BD ( 1) C 18 - H 19 /667. BD*( 1) C 17 - C 18 0.65 1.09 0.024 32. BD ( 1) C 18 - H 19 /669. BD*( 1) C 17 - H 20 0.54 0.95 0.020 33. BD ( 1) C 24 - C 25 / 82. RY*( 5) P 1 0.57 1.53 0.026 33. BD ( 1) C 24 - C 25 / 88. RY*( 11) P 1 0.75 3.28 0.044 33. BD ( 1) C 24 - C 25 /462. RY*( 1) C 26 1.30 1.96 0.045 33. BD ( 1) C 24 - C 25 /463. RY*( 2) C 26 1.49 1.97 0.049 33. BD ( 1) C 24 - C 25 /528. RY*( 1) C 29 1.17 2.04 0.044 33. BD ( 1) C 24 - C 25 /529. RY*( 2) C 29 0.74 1.86 0.033 33. BD ( 1) C 24 - C 25 /641. BD*( 1) P 1 - C 24 0.86 0.92 0.027 33. BD ( 1) C 24 - C 25 /672. BD*( 1) C 24 - C 29 3.33 1.28 0.058 33. BD ( 1) C 24 - C 25 /674. BD*( 1) C 25 - C 26 3.26 1.28 0.058 33. BD ( 1) C 24 - C 25 /676. BD*( 1) C 25 - H 34 1.23 1.15 0.034 33. BD ( 1) C 24 - C 25 /678. BD*( 1) C 26 - H 33 2.19 1.14 0.045 33. BD ( 1) C 24 - C 25 /684. BD*( 1) C 29 - H 30 2.70 1.15 0.050 34. BD ( 1) C 24 - C 29 / 82. RY*( 5) P 1 0.89 1.52 0.033 34. BD ( 1) C 24 - C 29 /440. RY*( 1) C 25 1.12 2.04 0.043 34. BD ( 1) C 24 - C 29 /441. RY*( 2) C 25 0.97 2.01 0.040 34. BD ( 1) C 24 - C 29 /506. RY*( 1) C 28 1.26 1.95 0.044 34. BD ( 1) C 24 - C 29 /507. RY*( 2) C 28 1.32 2.02 0.046 34. BD ( 1) C 24 - C 29 /641. BD*( 1) P 1 - C 24 0.85 0.92 0.026 34. BD ( 1) C 24 - C 29 /671. BD*( 1) C 24 - C 25 3.42 1.26 0.059 34. BD ( 1) C 24 - C 29 /676. BD*( 1) C 25 - H 34 3.07 1.14 0.053 34. BD ( 1) C 24 - C 29 /682. BD*( 1) C 28 - C 29 3.19 1.27 0.057 34. BD ( 1) C 24 - C 29 /683. BD*( 1) C 28 - H 31 2.19 1.13 0.045 34. BD ( 1) C 24 - C 29 /684. BD*( 1) C 29 - H 30 1.27 1.15 0.034 35. BD ( 2) C 24 - C 29 /442. RY*( 3) C 25 1.45 1.01 0.037 35. BD ( 2) C 24 - C 29 /508. RY*( 3) C 28 1.39 0.70 0.031 35. BD ( 2) C 24 - C 29 /639. BD*( 1) P 1 - C 2 3.14 0.49 0.038 35. BD ( 2) C 24 - C 29 /640. BD*( 1) P 1 - C 13 1.10 0.49 0.022 35. BD ( 2) C 24 - C 29 /675. BD*( 2) C 25 - C 26 21.00 0.28 0.069 35. BD ( 2) C 24 - C 29 /680. BD*( 2) C 27 - C 28 18.75 0.28 0.065 36. BD ( 1) C 25 - C 26 /418. RY*( 1) C 24 1.64 1.84 0.049 36. BD ( 1) C 25 - C 26 /424. RY*( 7) C 24 0.68 1.85 0.032 36. BD ( 1) C 25 - C 26 /484. RY*( 1) C 27 1.22 1.96 0.044 36. BD ( 1) C 25 - C 26 /485. RY*( 2) C 27 1.32 2.05 0.047 36. BD ( 1) C 25 - C 26 /641. BD*( 1) P 1 - C 24 3.97 0.92 0.057 36. BD ( 1) C 25 - C 26 /671. BD*( 1) C 24 - C 25 3.96 1.26 0.063 36. BD ( 1) C 25 - C 26 /676. BD*( 1) C 25 - H 34 0.96 1.14 0.030 36. BD ( 1) C 25 - C 26 /677. BD*( 1) C 26 - C 27 2.74 1.27 0.053 36. BD ( 1) C 25 - C 26 /678. BD*( 1) C 26 - H 33 1.02 1.13 0.030 36. BD ( 1) C 25 - C 26 /681. BD*( 1) C 27 - H 32 2.40 1.13 0.047 37. BD ( 2) C 25 - C 26 /421. RY*( 4) C 24 0.77 0.92 0.026 37. BD ( 2) C 25 - C 26 /486. RY*( 3) C 27 0.73 0.84 0.024 37. BD ( 2) C 25 - C 26 /673. BD*( 2) C 24 - C 29 19.17 0.28 0.066 37. BD ( 2) C 25 - C 26 /680. BD*( 2) C 27 - C 28 20.53 0.28 0.068 38. BD ( 1) C 25 - H 34 /418. RY*( 1) C 24 0.69 1.66 0.030 38. BD ( 1) C 25 - H 34 /419. RY*( 2) C 24 1.00 1.64 0.036 38. BD ( 1) C 25 - H 34 /462. RY*( 1) C 26 1.21 1.77 0.041 38. BD ( 1) C 25 - H 34 /671. BD*( 1) C 24 - C 25 0.95 1.08 0.029 38. BD ( 1) C 25 - H 34 /672. BD*( 1) C 24 - C 29 4.48 1.09 0.062 38. BD ( 1) C 25 - H 34 /674. BD*( 1) C 25 - C 26 0.62 1.09 0.023 38. BD ( 1) C 25 - H 34 /677. BD*( 1) C 26 - C 27 3.73 1.08 0.057 38. BD ( 1) C 25 - H 34 /678. BD*( 1) C 26 - H 33 0.53 0.95 0.020 39. BD ( 1) C 26 - C 27 /440. RY*( 1) C 25 1.15 2.04 0.043 39. BD ( 1) C 26 - C 27 /441. RY*( 2) C 25 1.16 2.01 0.043 39. BD ( 1) C 26 - C 27 /506. RY*( 1) C 28 1.33 1.95 0.046 39. BD ( 1) C 26 - C 27 /507. RY*( 2) C 28 1.22 2.02 0.045 39. BD ( 1) C 26 - C 27 /674. BD*( 1) C 25 - C 26 2.90 1.27 0.054 39. BD ( 1) C 26 - C 27 /676. BD*( 1) C 25 - H 34 2.62 1.14 0.049 39. BD ( 1) C 26 - C 27 /678. BD*( 1) C 26 - H 33 0.97 1.13 0.030 39. BD ( 1) C 26 - C 27 /679. BD*( 1) C 27 - C 28 2.69 1.27 0.052 39. BD ( 1) C 26 - C 27 /681. BD*( 1) C 27 - H 32 0.93 1.13 0.029 39. BD ( 1) C 26 - C 27 /683. BD*( 1) C 28 - H 31 2.51 1.13 0.048 40. BD ( 1) C 26 - H 33 /440. RY*( 1) C 25 1.44 1.86 0.046 40. BD ( 1) C 26 - H 33 /444. RY*( 5) C 25 0.51 2.71 0.033 40. BD ( 1) C 26 - H 33 /484. RY*( 1) C 27 1.35 1.78 0.044 40. BD ( 1) C 26 - H 33 /671. BD*( 1) C 24 - C 25 4.22 1.08 0.060 40. BD ( 1) C 26 - H 33 /674. BD*( 1) C 25 - C 26 0.59 1.09 0.023 40. BD ( 1) C 26 - H 33 /676. BD*( 1) C 25 - H 34 0.51 0.96 0.020 40. BD ( 1) C 26 - H 33 /677. BD*( 1) C 26 - C 27 0.55 1.08 0.022 40. BD ( 1) C 26 - H 33 /679. BD*( 1) C 27 - C 28 3.72 1.09 0.057 41. BD ( 1) C 27 - C 28 /462. RY*( 1) C 26 1.25 1.95 0.044 41. BD ( 1) C 27 - C 28 /463. RY*( 2) C 26 1.25 1.96 0.044 41. BD ( 1) C 27 - C 28 /528. RY*( 1) C 29 1.05 2.03 0.041 41. BD ( 1) C 27 - C 28 /529. RY*( 2) C 29 1.65 1.85 0.050 41. BD ( 1) C 27 - C 28 /677. BD*( 1) C 26 - C 27 2.72 1.27 0.052 41. BD ( 1) C 27 - C 28 /678. BD*( 1) C 26 - H 33 2.51 1.13 0.048 41. BD ( 1) C 27 - C 28 /681. BD*( 1) C 27 - H 32 0.96 1.13 0.029 41. BD ( 1) C 27 - C 28 /682. BD*( 1) C 28 - C 29 2.81 1.27 0.053 41. BD ( 1) C 27 - C 28 /683. BD*( 1) C 28 - H 31 0.97 1.13 0.030 41. BD ( 1) C 27 - C 28 /684. BD*( 1) C 29 - H 30 2.62 1.14 0.049 42. BD ( 2) C 27 - C 28 /464. RY*( 3) C 26 0.97 0.70 0.026 42. BD ( 2) C 27 - C 28 /673. BD*( 2) C 24 - C 29 21.90 0.28 0.070 42. BD ( 2) C 27 - C 28 /675. BD*( 2) C 25 - C 26 19.79 0.28 0.067 43. BD ( 1) C 27 - H 32 /462. RY*( 1) C 26 1.50 1.77 0.046 43. BD ( 1) C 27 - H 32 /506. RY*( 1) C 28 1.46 1.77 0.046 43. BD ( 1) C 27 - H 32 /674. BD*( 1) C 25 - C 26 3.90 1.09 0.058 43. BD ( 1) C 27 - H 32 /677. BD*( 1) C 26 - C 27 0.56 1.09 0.022 43. BD ( 1) C 27 - H 32 /679. BD*( 1) C 27 - C 28 0.58 1.09 0.022 43. BD ( 1) C 27 - H 32 /682. BD*( 1) C 28 - C 29 3.78 1.09 0.057 44. BD ( 1) C 28 - C 29 /418. RY*( 1) C 24 0.79 1.84 0.034 44. BD ( 1) C 28 - C 29 /419. RY*( 2) C 24 0.80 1.82 0.034 44. BD ( 1) C 28 - C 29 /420. RY*( 3) C 24 0.54 1.69 0.027 44. BD ( 1) C 28 - C 29 /484. RY*( 1) C 27 1.15 1.96 0.043 44. BD ( 1) C 28 - C 29 /485. RY*( 2) C 27 1.38 2.04 0.048 44. BD ( 1) C 28 - C 29 /641. BD*( 1) P 1 - C 24 3.29 0.92 0.052 44. BD ( 1) C 28 - C 29 /672. BD*( 1) C 24 - C 29 3.91 1.27 0.063 44. BD ( 1) C 28 - C 29 /679. BD*( 1) C 27 - C 28 2.70 1.27 0.052 44. BD ( 1) C 28 - C 29 /681. BD*( 1) C 27 - H 32 2.45 1.13 0.047 44. BD ( 1) C 28 - C 29 /683. BD*( 1) C 28 - H 31 0.99 1.13 0.030 44. BD ( 1) C 28 - C 29 /684. BD*( 1) C 29 - H 30 1.01 1.14 0.030 45. BD ( 1) C 28 - H 31 /484. RY*( 1) C 27 1.42 1.77 0.045 45. BD ( 1) C 28 - H 31 /528. RY*( 1) C 29 1.34 1.85 0.045 45. BD ( 1) C 28 - H 31 /672. BD*( 1) C 24 - C 29 4.10 1.09 0.060 45. BD ( 1) C 28 - H 31 /677. BD*( 1) C 26 - C 27 3.74 1.08 0.057 45. BD ( 1) C 28 - H 31 /679. BD*( 1) C 27 - C 28 0.56 1.09 0.022 45. BD ( 1) C 28 - H 31 /682. BD*( 1) C 28 - C 29 0.58 1.09 0.022 46. BD ( 1) C 29 - H 30 /418. RY*( 1) C 24 1.07 1.65 0.038 46. BD ( 1) C 29 - H 30 /419. RY*( 2) C 24 0.60 1.63 0.028 46. BD ( 1) C 29 - H 30 /506. RY*( 1) C 28 1.26 1.76 0.042 46. BD ( 1) C 29 - H 30 /671. BD*( 1) C 24 - C 25 4.92 1.07 0.065 46. BD ( 1) C 29 - H 30 /672. BD*( 1) C 24 - C 29 1.06 1.08 0.030 46. BD ( 1) C 29 - H 30 /679. BD*( 1) C 27 - C 28 3.63 1.08 0.056 46. BD ( 1) C 29 - H 30 /682. BD*( 1) C 28 - C 29 0.57 1.08 0.022 46. BD ( 1) C 29 - H 30 /683. BD*( 1) C 28 - H 31 0.54 0.94 0.020 47. BD ( 1) C 35 - C 36 / 79. RY*( 2) P 1 1.33 1.51 0.040 47. BD ( 1) C 35 - C 36 /639. BD*( 1) P 1 - C 2 1.19 0.84 0.029 47. BD ( 1) C 35 - C 36 /642. BD*( 1) P 1 - C 35 1.34 0.95 0.032 47. BD ( 1) C 35 - C 36 /686. BD*( 1) C 35 - H 40 0.83 1.06 0.026 47. BD ( 1) C 35 - C 36 /687. BD*( 1) C 36 - H 37 0.51 1.02 0.020 47. BD ( 1) C 35 - C 36 /689. BD*( 1) C 36 - H 39 0.55 1.03 0.021 48. BD ( 1) C 35 - H 40 / 85. RY*( 8) P 1 0.66 1.91 0.032 48. BD ( 1) C 35 - H 40 /597. RY*( 1) C 36 0.51 1.28 0.023 48. BD ( 1) C 35 - H 40 /599. RY*( 3) C 36 0.71 2.15 0.035 48. BD ( 1) C 35 - H 40 /639. BD*( 1) P 1 - C 2 0.62 0.71 0.019 48. BD ( 1) C 35 - H 40 /640. BD*( 1) P 1 - C 13 3.16 0.71 0.043 48. BD ( 1) C 35 - H 40 /641. BD*( 1) P 1 - C 24 0.53 0.69 0.018 48. BD ( 1) C 35 - H 40 /689. BD*( 1) C 36 - H 39 2.11 0.90 0.039 49. BD ( 1) C 36 - H 37 /576. RY*( 2) C 35 0.64 1.63 0.029 49. BD ( 1) C 36 - H 37 /642. BD*( 1) P 1 - C 35 4.72 0.82 0.056 50. BD ( 1) C 36 - H 38 /575. RY*( 1) C 35 1.03 1.24 0.032 50. BD ( 1) C 36 - H 38 /642. BD*( 1) P 1 - C 35 0.53 0.82 0.019 51. BD ( 1) C 36 - H 39 /577. RY*( 3) C 35 0.60 1.41 0.026 51. BD ( 1) C 36 - H 39 /686. BD*( 1) C 35 - H 40 3.92 0.93 0.054 53. CR ( 2) P 1 /104. RY*( 1) C 2 0.66 8.51 0.067 53. CR ( 2) P 1 /261. RY*( 1) C 13 0.68 8.48 0.068 53. CR ( 2) P 1 /418. RY*( 1) C 24 0.52 8.47 0.060 53. CR ( 2) P 1 /577. RY*( 3) C 35 0.96 8.28 0.080 53. CR ( 2) P 1 /580. RY*( 6) C 35 0.69 8.72 0.069 53. CR ( 2) P 1 /639. BD*( 1) P 1 - C 2 0.79 7.57 0.070 53. CR ( 2) P 1 /640. BD*( 1) P 1 - C 13 0.94 7.57 0.077 53. CR ( 2) P 1 /641. BD*( 1) P 1 - C 24 1.09 7.55 0.086 53. CR ( 2) P 1 /643. BD*( 1) C 2 - C 3 0.68 7.89 0.066 53. CR ( 2) P 1 /644. BD*( 1) C 2 - C 7 0.92 7.89 0.076 53. CR ( 2) P 1 /657. BD*( 1) C 13 - C 14 0.82 7.89 0.072 53. CR ( 2) P 1 /659. BD*( 1) C 13 - C 18 0.77 7.90 0.070 53. CR ( 2) P 1 /671. BD*( 1) C 24 - C 25 1.03 7.89 0.081 53. CR ( 2) P 1 /672. BD*( 1) C 24 - C 29 0.51 7.90 0.057 53. CR ( 2) P 1 /685. BD*( 1) C 35 - C 36 1.48 7.77 0.096 53. CR ( 2) P 1 /686. BD*( 1) C 35 - H 40 0.51 7.80 0.056 57. CR ( 1) C 2 /127. RY*( 2) C 3 1.42 11.19 0.113 57. CR ( 1) C 2 /215. RY*( 2) C 7 1.54 11.41 0.118 57. CR ( 1) C 2 /646. BD*( 1) C 3 - C 4 0.69 10.62 0.077 57. CR ( 1) C 2 /654. BD*( 1) C 6 - C 7 0.69 10.62 0.077 58. CR ( 1) C 3 /105. RY*( 2) C 2 0.55 10.83 0.069 58. CR ( 1) C 3 /107. RY*( 4) C 2 1.07 11.08 0.097 58. CR ( 1) C 3 /149. RY*( 2) C 4 1.50 11.33 0.116 58. CR ( 1) C 3 /639. BD*( 1) P 1 - C 2 1.02 10.27 0.093 58. CR ( 1) C 3 /644. BD*( 1) C 2 - C 7 0.84 10.59 0.085 58. CR ( 1) C 3 /649. BD*( 1) C 4 - C 5 0.74 10.60 0.079 59. CR ( 1) C 4 /127. RY*( 2) C 3 1.57 11.17 0.118 59. CR ( 1) C 4 /171. RY*( 2) C 5 1.48 11.38 0.116 59. CR ( 1) C 4 /643. BD*( 1) C 2 - C 3 0.83 10.59 0.084 59. CR ( 1) C 4 /651. BD*( 1) C 5 - C 6 0.69 10.60 0.077 60. CR ( 1) C 5 /149. RY*( 2) C 4 1.54 11.34 0.118 60. CR ( 1) C 5 /193. RY*( 2) C 6 1.47 11.35 0.115 60. CR ( 1) C 5 /646. BD*( 1) C 3 - C 4 0.73 10.61 0.079 60. CR ( 1) C 5 /654. BD*( 1) C 6 - C 7 0.71 10.61 0.078 61. CR ( 1) C 6 /171. RY*( 2) C 5 1.50 11.38 0.117 61. CR ( 1) C 6 /215. RY*( 2) C 7 1.38 11.40 0.112 61. CR ( 1) C 6 /644. BD*( 1) C 2 - C 7 0.84 10.60 0.085 61. CR ( 1) C 6 /649. BD*( 1) C 4 - C 5 0.70 10.60 0.077 62. CR ( 1) C 7 /105. RY*( 2) C 2 1.72 10.84 0.122 62. CR ( 1) C 7 /193. RY*( 2) C 6 1.56 11.34 0.119 62. CR ( 1) C 7 /237. RY*( 2) H 8 0.54 12.44 0.073 62. CR ( 1) C 7 /639. BD*( 1) P 1 - C 2 1.09 10.27 0.096 62. CR ( 1) C 7 /643. BD*( 1) C 2 - C 3 0.83 10.59 0.084 62. CR ( 1) C 7 /651. BD*( 1) C 5 - C 6 0.73 10.60 0.079 63. CR ( 1) C 13 /284. RY*( 2) C 14 1.41 11.21 0.112 63. CR ( 1) C 13 /372. RY*( 2) C 18 1.52 11.36 0.117 63. CR ( 1) C 13 /660. BD*( 1) C 14 - C 15 0.69 10.61 0.077 63. CR ( 1) C 13 /667. BD*( 1) C 17 - C 18 0.69 10.62 0.077 64. CR ( 1) C 14 /262. RY*( 2) C 13 0.80 10.99 0.084 64. CR ( 1) C 14 /263. RY*( 3) C 13 0.96 10.85 0.091 64. CR ( 1) C 14 /306. RY*( 2) C 15 1.61 11.31 0.121 64. CR ( 1) C 14 /414. RY*( 2) H 23 0.54 12.47 0.073 64. CR ( 1) C 14 /640. BD*( 1) P 1 - C 13 1.03 10.27 0.095 64. CR ( 1) C 14 /659. BD*( 1) C 13 - C 18 0.81 10.60 0.083 64. CR ( 1) C 14 /662. BD*( 1) C 15 - C 16 0.73 10.60 0.079 65. CR ( 1) C 15 /284. RY*( 2) C 14 0.91 11.20 0.090 65. CR ( 1) C 15 /328. RY*( 2) C 16 1.48 11.39 0.116 65. CR ( 1) C 15 /657. BD*( 1) C 13 - C 14 0.85 10.59 0.085 65. CR ( 1) C 15 /665. BD*( 1) C 16 - C 17 0.70 10.60 0.077 66. CR ( 1) C 16 /306. RY*( 2) C 15 1.44 11.32 0.114 66. CR ( 1) C 16 /350. RY*( 2) C 17 1.50 11.35 0.117 66. CR ( 1) C 16 /660. BD*( 1) C 14 - C 15 0.74 10.60 0.079 66. CR ( 1) C 16 /667. BD*( 1) C 17 - C 18 0.71 10.61 0.078 67. CR ( 1) C 17 /328. RY*( 2) C 16 1.50 11.38 0.117 67. CR ( 1) C 17 /372. RY*( 2) C 18 1.44 11.35 0.114 67. CR ( 1) C 17 /659. BD*( 1) C 13 - C 18 0.84 10.60 0.085 67. CR ( 1) C 17 /662. BD*( 1) C 15 - C 16 0.69 10.60 0.077 68. CR ( 1) C 18 /263. RY*( 3) C 13 0.95 10.85 0.091 68. CR ( 1) C 18 /264. RY*( 4) C 13 0.92 11.23 0.091 68. CR ( 1) C 18 /350. RY*( 2) C 17 1.52 11.35 0.117 68. CR ( 1) C 18 /393. RY*( 1) H 19 0.54 11.64 0.071 68. CR ( 1) C 18 /640. BD*( 1) P 1 - C 13 1.03 10.27 0.095 68. CR ( 1) C 18 /657. BD*( 1) C 13 - C 14 0.86 10.59 0.086 68. CR ( 1) C 18 /665. BD*( 1) C 16 - C 17 0.73 10.60 0.079 69. CR ( 1) C 24 /441. RY*( 2) C 25 1.56 11.34 0.119 69. CR ( 1) C 24 /529. RY*( 2) C 29 1.37 11.19 0.110 69. CR ( 1) C 24 /674. BD*( 1) C 25 - C 26 0.71 10.61 0.078 69. CR ( 1) C 24 /682. BD*( 1) C 28 - C 29 0.74 10.61 0.079 70. CR ( 1) C 25 /419. RY*( 2) C 24 1.51 11.15 0.116 70. CR ( 1) C 25 /420. RY*( 3) C 24 0.53 11.02 0.068 70. CR ( 1) C 25 /463. RY*( 2) C 26 1.61 11.29 0.120 70. CR ( 1) C 25 /571. RY*( 2) H 34 0.53 12.46 0.073 70. CR ( 1) C 25 /641. BD*( 1) P 1 - C 24 1.10 10.25 0.101 70. CR ( 1) C 25 /672. BD*( 1) C 24 - C 29 0.80 10.60 0.083 70. CR ( 1) C 25 /677. BD*( 1) C 26 - C 27 0.73 10.60 0.079 71. CR ( 1) C 26 /441. RY*( 2) C 25 1.29 11.34 0.108 71. CR ( 1) C 26 /485. RY*( 2) C 27 1.48 11.38 0.116 71. CR ( 1) C 26 /671. BD*( 1) C 24 - C 25 0.87 10.60 0.086 71. CR ( 1) C 26 /679. BD*( 1) C 27 - C 28 0.70 10.60 0.077 72. CR ( 1) C 27 /463. RY*( 2) C 26 1.44 11.30 0.114 72. CR ( 1) C 27 /507. RY*( 2) C 28 1.50 11.35 0.117 72. CR ( 1) C 27 /674. BD*( 1) C 25 - C 26 0.75 10.60 0.080 72. CR ( 1) C 27 /682. BD*( 1) C 28 - C 29 0.71 10.61 0.078 73. CR ( 1) C 28 /485. RY*( 2) C 27 1.51 11.38 0.117 73. CR ( 1) C 28 /529. RY*( 2) C 29 1.66 11.19 0.122 73. CR ( 1) C 28 /672. BD*( 1) C 24 - C 29 0.84 10.60 0.085 73. CR ( 1) C 28 /677. BD*( 1) C 26 - C 27 0.70 10.60 0.077 74. CR ( 1) C 29 /418. RY*( 1) C 24 0.58 11.17 0.072 74. CR ( 1) C 29 /420. RY*( 3) C 24 1.32 11.02 0.108 74. CR ( 1) C 29 /507. RY*( 2) C 28 1.50 11.34 0.117 74. CR ( 1) C 29 /641. BD*( 1) P 1 - C 24 0.86 10.24 0.089 74. CR ( 1) C 29 /671. BD*( 1) C 24 - C 25 0.90 10.59 0.088 74. CR ( 1) C 29 /679. BD*( 1) C 27 - C 28 0.72 10.60 0.078 75. CR ( 1) C 35 / 82. RY*( 5) P 1 1.16 10.81 0.100 75. CR ( 1) C 35 / 85. RY*( 8) P 1 0.62 11.43 0.075 75. CR ( 1) C 35 /599. RY*( 3) C 36 0.91 11.67 0.092 75. CR ( 1) C 35 /641. BD*( 1) P 1 - C 24 0.58 10.21 0.073 76. CR ( 1) C 36 /577. RY*( 3) C 35 1.27 10.94 0.105 76. CR ( 1) C 36 /642. BD*( 1) P 1 - C 35 0.88 10.35 0.086 77. LP ( 1) C 35 / 78. RY*( 1) P 1 5.22 1.11 0.075 77. LP ( 1) C 35 / 84. RY*( 7) P 1 0.92 0.98 0.030 77. LP ( 1) C 35 /597. RY*( 1) C 36 1.06 0.92 0.031 77. LP ( 1) C 35 /598. RY*( 2) C 36 0.85 0.93 0.028 77. LP ( 1) C 35 /634. RY*( 1) H 40 0.68 1.22 0.029 77. LP ( 1) C 35 /639. BD*( 1) P 1 - C 2 3.72 0.35 0.036 77. LP ( 1) C 35 /640. BD*( 1) P 1 - C 13 7.09 0.35 0.048 77. LP ( 1) C 35 /641. BD*( 1) P 1 - C 24 30.12 0.33 0.094 77. LP ( 1) C 35 /642. BD*( 1) P 1 - C 35 1.57 0.47 0.027 77. LP ( 1) C 35 /648. BD*( 1) C 3 - H 12 0.50 0.57 0.017 77. LP ( 1) C 35 /687. BD*( 1) C 36 - H 37 2.16 0.54 0.034 77. LP ( 1) C 35 /688. BD*( 1) C 36 - H 38 9.07 0.54 0.069 77. LP ( 1) C 35 /689. BD*( 1) C 36 - H 39 1.61 0.55 0.030 640. BD*( 1) P 1 - C 13 / 78. RY*( 1) P 1 1.60 0.75 0.110 640. BD*( 1) P 1 - C 13 / 80. RY*( 3) P 1 1.38 0.69 0.112 640. BD*( 1) P 1 - C 13 / 86. RY*( 9) P 1 0.75 1.39 0.120 640. BD*( 1) P 1 - C 13 /660. BD*( 1) C 14 - C 15 0.52 0.33 0.046 640. BD*( 1) P 1 - C 13 /661. BD*( 1) C 14 - H 23 1.13 0.21 0.053 640. BD*( 1) P 1 - C 13 /667. BD*( 1) C 17 - C 18 0.53 0.34 0.046 640. BD*( 1) P 1 - C 13 /670. BD*( 1) C 18 - H 19 0.99 0.21 0.050 640. BD*( 1) P 1 - C 13 /686. BD*( 1) C 35 - H 40 0.72 0.23 0.045 641. BD*( 1) P 1 - C 24 / 78. RY*( 1) P 1 7.12 0.77 0.179 641. BD*( 1) P 1 - C 24 / 86. RY*( 9) P 1 1.19 1.41 0.108 641. BD*( 1) P 1 - C 24 /640. BD*( 1) P 1 - C 13 0.83 0.02 0.008 641. BD*( 1) P 1 - C 24 /642. BD*( 1) P 1 - C 35 2.12 0.14 0.042 641. BD*( 1) P 1 - C 24 /643. BD*( 1) C 2 - C 3 0.72 0.34 0.040 641. BD*( 1) P 1 - C 24 /644. BD*( 1) C 2 - C 7 0.63 0.34 0.037 641. BD*( 1) P 1 - C 24 /671. BD*( 1) C 24 - C 25 1.11 0.34 0.049 641. BD*( 1) P 1 - C 24 /674. BD*( 1) C 25 - C 26 1.07 0.35 0.049 641. BD*( 1) P 1 - C 24 /676. BD*( 1) C 25 - H 34 1.92 0.22 0.053 641. BD*( 1) P 1 - C 24 /682. BD*( 1) C 28 - C 29 0.85 0.35 0.044 641. BD*( 1) P 1 - C 24 /684. BD*( 1) C 29 - H 30 1.74 0.23 0.050 645. BD*( 2) C 2 - C 7 /106. RY*( 3) C 2 0.54 0.54 0.035 645. BD*( 2) C 2 - C 7 /128. RY*( 3) C 3 0.53 0.66 0.039 645. BD*( 2) C 2 - C 7 /216. RY*( 3) C 7 2.46 0.69 0.085 645. BD*( 2) C 2 - C 7 /640. BD*( 1) P 1 - C 13 2.77 0.22 0.044 645. BD*( 2) C 2 - C 7 /641. BD*( 1) P 1 - C 24 0.57 0.20 0.017 647. BD*( 2) C 3 - C 4 /128. RY*( 3) C 3 0.64 0.65 0.046 647. BD*( 2) C 3 - C 4 /150. RY*( 3) C 4 2.18 0.41 0.068 652. BD*( 2) C 5 - C 6 /172. RY*( 3) C 5 1.99 0.46 0.066 652. BD*( 2) C 5 - C 6 /194. RY*( 3) C 6 2.27 0.39 0.066 658. BD*( 2) C 13 - C 14 /285. RY*( 3) C 14 1.53 0.78 0.071 658. BD*( 2) C 13 - C 14 /641. BD*( 1) P 1 - C 24 1.80 0.20 0.031 658. BD*( 2) C 13 - C 14 /642. BD*( 1) P 1 - C 35 1.24 0.33 0.041 663. BD*( 2) C 15 - C 16 /307. RY*( 3) C 15 2.03 0.40 0.063 663. BD*( 2) C 15 - C 16 /329. RY*( 3) C 16 2.34 0.38 0.066 668. BD*( 2) C 17 - C 18 /351. RY*( 3) C 17 2.00 0.44 0.067 668. BD*( 2) C 17 - C 18 /373. RY*( 3) C 18 1.08 0.69 0.062 673. BD*( 2) C 24 - C 29 /530. RY*( 3) C 29 1.31 0.92 0.074 673. BD*( 2) C 24 - C 29 /639. BD*( 1) P 1 - C 2 1.67 0.21 0.036 675. BD*( 2) C 25 - C 26 /442. RY*( 3) C 25 0.64 0.73 0.048 675. BD*( 2) C 25 - C 26 /464. RY*( 3) C 26 2.33 0.42 0.070 680. BD*( 2) C 27 - C 28 /486. RY*( 3) C 27 1.47 0.56 0.063 680. BD*( 2) C 27 - C 28 /508. RY*( 3) C 28 2.11 0.42 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C20H19P) 1. BD ( 1) P 1 - C 2 1.95980 -0.58458 646(v),654(v),685(v),126(v) 214(v),641(g),657(v),673(v) 640(g),644(g),643(g),576(v) 2. BD ( 1) P 1 - C 13 1.95661 -0.58029 667(v),660(v),371(v),283(v) 641(g),686(v),672(v),645(v) 639(g),657(g),659(g),640(g) 3. BD ( 1) P 1 - C 24 1.95501 -0.55770 682(v),674(v),528(v),640(g) 440(v),643(v),659(v),639(g) 642(g),671(g),641(g),672(g) 658(v),684(v) 4. BD ( 1) P 1 - C 35 1.97384 -0.65021 671(v),644(v),658(v),687(v) 598(v),685(g),639(g),640(g) 599(v),659(v),641(g),686(g) 5. BD ( 1) C 2 - C 3 1.97389 -0.70504 644(g),656(v),646(g),650(v) 148(v),149(v),648(g),639(g) 214(v),215(v),82(v),89(v) 6. BD ( 1) C 2 - C 7 1.97506 -0.70939 643(g),654(g),648(v),655(v) 193(v),126(v),656(g),192(v) 639(g),82(v),127(v) 7. BD ( 2) C 2 - C 7 1.67195 -0.26247 647(v),652(v),640(v),128(v) 194(v),642(v),80(v) 8. BD ( 1) C 3 - C 4 1.97617 -0.70365 639(v),643(g),649(g),653(v) 104(v),171(v),170(v),648(g) 650(g),107(v) 9. BD ( 2) C 3 - C 4 1.64759 -0.25585 652(v),645(v),172(v) 10. BD ( 1) C 3 - H 12 1.97762 -0.51257 644(v),649(v),104(v),148(v) 643(g),646(g),650(v) 11. BD ( 1) C 4 - C 5 1.97927 -0.70463 646(g),651(g),648(v),655(v) 127(v),193(v),192(v),126(v) 650(g),653(g) 12. BD ( 1) C 4 - H 11 1.97881 -0.51977 643(v),651(v),126(v),170(v) 131(v),646(g),649(g) 13. BD ( 1) C 5 - C 6 1.97922 -0.70544 654(g),649(g),656(v),650(v) 215(v),148(v),149(v),214(v) 655(g),653(g) 14. BD ( 2) C 5 - C 6 1.65299 -0.25788 645(v),647(v),150(v) 15. BD ( 1) C 5 - H 10 1.97966 -0.52342 646(v),654(v),192(v),148(v) 649(g),651(g) 16. BD ( 1) C 6 - C 7 1.97590 -0.70393 639(v),644(g),651(g),653(v) 104(v),171(v),170(v),656(g) 655(g),109(v) 17. BD ( 1) C 6 - H 9 1.97901 -0.52097 644(v),649(v),214(v),170(v) 654(g),651(g) 18. BD ( 1) C 7 - H 8 1.97827 -0.52097 643(v),651(v),104(v),192(v) 644(g),654(g),655(v) 19. BD ( 1) C 13 - C 14 1.97380 -0.70799 659(g),660(g),670(v),664(v) 306(v),305(v),371(v),661(g) 640(g),372(v),79(v),88(v) 20. BD ( 2) C 13 - C 14 1.67082 -0.25999 668(v),663(v),642(v),373(v) 307(v),641(v),81(v),639(v) 21. BD ( 1) C 13 - C 18 1.97411 -0.70706 657(g),667(g),661(v),669(v) 350(v),349(v),670(g),640(g) 283(v),284(v),79(v) 22. BD ( 1) C 14 - C 15 1.97612 -0.70273 640(v),657(g),662(g),666(v) 261(v),328(v),327(v),664(g) 661(g),263(v) 23. BD ( 1) C 14 - H 23 1.97896 -0.51950 659(v),662(v),261(v),305(v) 657(g),660(g),664(v),266(v) 24. BD ( 1) C 15 - C 16 1.97907 -0.70345 660(g),665(g),661(v),669(v) 349(v),350(v),283(v),664(g) 284(v),666(g) 25. BD ( 2) C 15 - C 16 1.65753 -0.25594 658(v),668(v),351(v) 26. BD ( 1) C 15 - H 22 1.97875 -0.51916 657(v),665(v),283(v),327(v) 660(g),662(g),288(v),661(v) 27. BD ( 1) C 16 - C 17 1.97903 -0.70241 667(g),662(g),670(v),664(v) 372(v),306(v),305(v),371(v) 669(g),666(g) 28. BD ( 1) C 16 - H 21 1.97948 -0.52130 660(v),667(v),305(v),349(v) 662(g),665(g) 29. BD ( 1) C 17 - C 18 1.97633 -0.70232 640(v),659(g),665(g),666(v) 261(v),328(v),327(v),670(g) 669(g) 30. BD ( 2) C 17 - C 18 1.65369 -0.25467 663(v),658(v),329(v),267(v) 31. BD ( 1) C 17 - H 20 1.97888 -0.51903 659(v),662(v),327(v),371(v) 376(v),667(g),665(g) 32. BD ( 1) C 18 - H 19 1.97774 -0.51746 657(v),665(v),261(v),349(v) 659(g),667(g),669(v) 33. BD ( 1) C 24 - C 25 1.97502 -0.70791 672(g),674(g),684(v),678(v) 463(v),462(v),676(g),528(v) 641(g),88(v),529(v),82(v) 34. BD ( 1) C 24 - C 29 1.97412 -0.70299 671(g),682(g),676(v),683(v) 507(v),684(g),506(v),440(v) 441(v),641(g),82(v) 35. BD ( 2) C 24 - C 29 1.66303 -0.25646 675(v),680(v),639(v),442(v) 508(v),640(v) 36. BD ( 1) C 25 - C 26 1.97628 -0.70296 641(v),671(g),677(g),681(v) 418(v),485(v),484(v),678(g) 676(g),424(v) 37. BD ( 2) C 25 - C 26 1.66326 -0.25707 680(v),673(v),421(v),486(v) 38. BD ( 1) C 25 - H 34 1.97908 -0.51871 672(v),677(v),462(v),419(v) 671(g),418(v),674(g),678(v) 39. BD ( 1) C 26 - C 27 1.97908 -0.70217 674(g),679(g),676(v),683(v) 506(v),507(v),441(v),440(v) 678(g),681(g) 40. BD ( 1) C 26 - H 33 1.97894 -0.51935 671(v),679(v),440(v),484(v) 674(g),677(g),444(v),676(v) 41. BD ( 1) C 27 - C 28 1.97915 -0.70244 682(g),677(g),684(v),678(v) 529(v),463(v),462(v),528(v) 683(g),681(g) 42. BD ( 2) C 27 - C 28 1.65794 -0.25542 673(v),675(v),464(v) 43. BD ( 1) C 27 - H 32 1.97948 -0.52111 674(v),682(v),462(v),506(v) 679(g),677(g) 44. BD ( 1) C 28 - C 29 1.97693 -0.70009 672(g),641(v),679(g),681(v) 485(v),484(v),684(g),683(g) 419(v),418(v),420(v) 45. BD ( 1) C 28 - H 31 1.97914 -0.51805 672(v),677(v),484(v),528(v) 682(g),679(g) 46. BD ( 1) C 29 - H 30 1.97735 -0.51047 671(v),679(v),506(v),418(v) 672(g),419(v),682(g),683(v) 47. BD ( 1) C 35 - C 36 1.98633 -0.59994 642(g),79(v),639(v),686(g) 689(g),687(g) 48. BD ( 1) C 35 - H 40 1.96780 -0.47219 640(v),689(v),599(v),85(v) 639(v),641(v),597(v) 49. BD ( 1) C 36 - H 37 1.98402 -0.46379 642(v),576(v) 50. BD ( 1) C 36 - H 38 1.98865 -0.46612 575(v),642(v) 51. BD ( 1) C 36 - H 39 1.98568 -0.46885 686(v),577(v) 52. CR ( 1) P 1 2.00000 -76.10033 53. CR ( 2) P 1 1.99788 -7.33400 685(v),641(g),671(v),640(g) 577(v),644(v),657(v),639(g) 659(v),580(v),643(v),261(v) 104(v),418(v),686(v),672(v) 54. CR ( 3) P 1 1.99972 -4.73211 55. CR ( 4) P 1 1.99978 -4.73133 56. CR ( 5) P 1 1.99966 -4.72751 57. CR ( 1) C 2 1.99892 -10.04867 215(v),127(v),654(v),646(v) 58. CR ( 1) C 3 1.99904 -10.03093 149(v),107(v),639(v),644(v) 649(v),105(v) 59. CR ( 1) C 4 1.99914 -10.03553 127(v),171(v),643(v),651(v) 60. CR ( 1) C 5 1.99915 -10.03849 149(v),193(v),646(v),654(v) 61. CR ( 1) C 6 1.99914 -10.03635 171(v),215(v),644(v),649(v) 62. CR ( 1) C 7 1.99904 -10.03403 105(v),193(v),639(v),643(v) 651(v),237(v) 63. CR ( 1) C 13 1.99892 -10.04546 372(v),284(v),667(v),660(v) 64. CR ( 1) C 14 1.99904 -10.03334 306(v),640(v),263(v),659(v) 262(v),662(v),414(v) 65. CR ( 1) C 15 1.99914 -10.03462 328(v),284(v),657(v),665(v) 66. CR ( 1) C 16 1.99915 -10.03596 350(v),306(v),660(v),667(v) 67. CR ( 1) C 17 1.99914 -10.03427 328(v),372(v),659(v),662(v) 68. CR ( 1) C 18 1.99904 -10.03246 350(v),640(v),263(v),264(v) 657(v),665(v),393(v) 69. CR ( 1) C 24 1.99892 -10.03752 441(v),529(v),682(v),674(v) 70. CR ( 1) C 25 1.99903 -10.03165 463(v),419(v),641(v),672(v) 677(v),571(v),420(v) 71. CR ( 1) C 26 1.99914 -10.03494 485(v),441(v),671(v),679(v) 72. CR ( 1) C 27 1.99915 -10.03601 507(v),463(v),674(v),682(v) 73. CR ( 1) C 28 1.99914 -10.03358 529(v),485(v),672(v),677(v) 74. CR ( 1) C 29 1.99903 -10.02821 507(v),420(v),641(v),671(v) 679(v),418(v) 75. CR ( 1) C 35 1.99913 -9.99174 82(v),599(v),641(v),85(v) 76. CR ( 1) C 36 1.99934 -9.99801 577(v),642(v) 77. LP ( 1) C 35 1.58225 -0.11781 641(v),688(v),640(v),78(v) 639(v),687(v),689(v),642(g) 597(v),84(v),598(v),634(v) 78. RY*( 1) P 1 0.04512 0.98757 79. RY*( 2) P 1 0.00786 0.90776 80. RY*( 3) P 1 0.00650 0.92188 81. RY*( 4) P 1 0.00575 0.93037 82. RY*( 5) P 1 0.00536 0.81785 83. RY*( 6) P 1 0.00344 0.90841 84. RY*( 7) P 1 0.00263 0.86104 85. RY*( 8) P 1 0.00132 1.44187 86. RY*( 9) P 1 0.00100 1.62208 87. RY*( 10) P 1 0.00080 2.00686 88. RY*( 11) P 1 0.00060 2.57315 89. RY*( 12) P 1 0.00056 2.25198 90. RY*( 13) P 1 0.00010 1.98970 91. RY*( 14) P 1 0.00007 0.76355 92. RY*( 15) P 1 0.00003 2.41290 93. RY*( 16) P 1 0.00004 3.20118 94. RY*( 17) P 1 0.00004 3.36836 95. RY*( 18) P 1 0.00002 2.81357 96. RY*( 19) P 1 0.00001 1.68659 97. RY*( 20) P 1 0.00002 3.17217 98. RY*( 21) P 1 0.00001 7.34512 99. RY*( 22) P 1 0.00000 12.08669 100. RY*( 23) P 1 0.00000 11.58141 101. RY*( 24) P 1 0.00001 3.66131 102. RY*( 25) P 1 0.00000 12.18502 103. RY*( 26) P 1 0.00000 156.81731 104. RY*( 1) C 2 0.00788 1.17591 105. RY*( 2) C 2 0.00452 0.80144 106. RY*( 3) C 2 0.00228 0.55351 107. RY*( 4) C 2 0.00172 1.05170 108. RY*( 5) C 2 0.00127 1.14840 109. RY*( 6) C 2 0.00108 0.85063 110. RY*( 7) C 2 0.00086 0.98054 111. RY*( 8) C 2 0.00048 2.77640 112. RY*( 9) C 2 0.00036 3.03748 113. RY*( 10) C 2 0.00026 2.80569 114. RY*( 11) C 2 0.00021 1.89643 115. RY*( 12) C 2 0.00016 2.26873 116. RY*( 13) C 2 0.00013 1.44302 117. RY*( 14) C 2 0.00009 2.89681 118. RY*( 15) C 2 0.00003 1.54930 119. RY*( 16) C 2 0.00004 4.39046 120. RY*( 17) C 2 0.00004 3.33892 121. RY*( 18) C 2 0.00004 3.91583 122. RY*( 19) C 2 0.00001 2.00504 123. RY*( 20) C 2 0.00000 20.48441 124. RY*( 21) C 2 0.00000 2.88675 125. RY*( 22) C 2 0.00000 3.22157 126. RY*( 1) C 3 0.00760 1.29812 127. RY*( 2) C 3 0.00242 1.13711 128. RY*( 3) C 3 0.00128 0.67822 129. RY*( 4) C 3 0.00104 1.64869 130. RY*( 5) C 3 0.00052 1.71417 131. RY*( 6) C 3 0.00045 2.39975 132. RY*( 7) C 3 0.00039 2.31426 133. RY*( 8) C 3 0.00018 2.06323 134. RY*( 9) C 3 0.00008 2.21596 135. RY*( 10) C 3 0.00007 2.41059 136. RY*( 11) C 3 0.00005 2.50206 137. RY*( 12) C 3 0.00004 2.28873 138. RY*( 13) C 3 0.00003 1.15739 139. RY*( 14) C 3 0.00001 0.87620 140. RY*( 15) C 3 0.00001 2.82157 141. RY*( 16) C 3 0.00001 2.66208 142. RY*( 17) C 3 0.00001 2.21158 143. RY*( 18) C 3 0.00002 1.72362 144. RY*( 19) C 3 0.00001 2.90015 145. RY*( 20) C 3 0.00000 19.64189 146. RY*( 21) C 3 0.00000 3.52229 147. RY*( 22) C 3 0.00000 3.40434 148. RY*( 1) C 4 0.00663 1.24243 149. RY*( 2) C 4 0.00206 1.30383 150. RY*( 3) C 4 0.00102 0.43777 151. RY*( 4) C 4 0.00073 2.04620 152. RY*( 5) C 4 0.00052 1.88248 153. RY*( 6) C 4 0.00037 2.73672 154. RY*( 7) C 4 0.00014 1.57005 155. RY*( 8) C 4 0.00010 2.22655 156. RY*( 9) C 4 0.00007 4.32810 157. RY*( 10) C 4 0.00005 2.91825 158. RY*( 11) C 4 0.00003 2.39806 159. RY*( 12) C 4 0.00000 3.17395 160. RY*( 13) C 4 0.00001 0.86098 161. RY*( 14) C 4 0.00001 2.93915 162. RY*( 15) C 4 0.00001 1.46945 163. RY*( 16) C 4 0.00001 2.78272 164. RY*( 17) C 4 0.00001 1.25805 165. RY*( 18) C 4 0.00001 2.56180 166. RY*( 19) C 4 0.00001 1.48765 167. RY*( 20) C 4 0.00001 2.87675 168. RY*( 21) C 4 0.00000 17.63562 169. RY*( 22) C 4 0.00000 2.02641 170. RY*( 1) C 5 0.00636 1.25368 171. RY*( 2) C 5 0.00219 1.33990 172. RY*( 3) C 5 0.00103 0.47906 173. RY*( 4) C 5 0.00085 1.86425 174. RY*( 5) C 5 0.00062 1.48222 175. RY*( 6) C 5 0.00038 2.99338 176. RY*( 7) C 5 0.00013 1.43536 177. RY*( 8) C 5 0.00012 3.71338 178. RY*( 9) C 5 0.00006 2.20377 179. RY*( 10) C 5 0.00004 3.19208 180. RY*( 11) C 5 0.00001 2.22176 181. RY*( 12) C 5 0.00001 1.33118 182. RY*( 13) C 5 0.00001 1.70838 183. RY*( 14) C 5 0.00001 2.72496 184. RY*( 15) C 5 0.00000 1.65875 185. RY*( 16) C 5 0.00000 16.26969 186. RY*( 17) C 5 0.00000 2.99265 187. RY*( 18) C 5 0.00001 3.27449 188. RY*( 19) C 5 0.00001 2.16264 189. RY*( 20) C 5 0.00001 2.29395 190. RY*( 21) C 5 0.00001 2.68431 191. RY*( 22) C 5 0.00000 2.78826 192. RY*( 1) C 6 0.00656 1.24293 193. RY*( 2) C 6 0.00207 1.30745 194. RY*( 3) C 6 0.00105 0.41462 195. RY*( 4) C 6 0.00079 2.05001 196. RY*( 5) C 6 0.00042 1.98459 197. RY*( 6) C 6 0.00037 2.77723 198. RY*( 7) C 6 0.00013 2.06564 199. RY*( 8) C 6 0.00008 3.79987 200. RY*( 9) C 6 0.00007 0.86185 201. RY*( 10) C 6 0.00004 3.25159 202. RY*( 11) C 6 0.00004 1.47782 203. RY*( 12) C 6 0.00004 1.33041 204. RY*( 13) C 6 0.00002 1.78406 205. RY*( 14) C 6 0.00000 18.40573 206. RY*( 15) C 6 0.00001 1.01456 207. RY*( 16) C 6 0.00000 3.07837 208. RY*( 17) C 6 0.00000 2.49693 209. RY*( 18) C 6 0.00001 3.04791 210. RY*( 19) C 6 0.00000 2.67297 211. RY*( 20) C 6 0.00001 2.55039 212. RY*( 21) C 6 0.00000 1.61648 213. RY*( 22) C 6 0.00001 2.91682 214. RY*( 1) C 7 0.00661 1.32424 215. RY*( 2) C 7 0.00213 1.36017 216. RY*( 3) C 7 0.00160 0.70819 217. RY*( 4) C 7 0.00088 1.85426 218. RY*( 5) C 7 0.00047 2.19930 219. RY*( 6) C 7 0.00043 2.18826 220. RY*( 7) C 7 0.00021 1.71538 221. RY*( 8) C 7 0.00016 1.87095 222. RY*( 9) C 7 0.00009 1.19817 223. RY*( 10) C 7 0.00007 1.69571 224. RY*( 11) C 7 0.00006 2.27051 225. RY*( 12) C 7 0.00004 1.48958 226. RY*( 13) C 7 0.00004 2.39359 227. RY*( 14) C 7 0.00002 2.96415 228. RY*( 15) C 7 0.00001 1.39588 229. RY*( 16) C 7 0.00001 3.07136 230. RY*( 17) C 7 0.00001 2.57247 231. RY*( 18) C 7 0.00000 3.00882 232. RY*( 19) C 7 0.00001 2.74642 233. RY*( 20) C 7 0.00001 1.87883 234. RY*( 21) C 7 0.00000 3.11607 235. RY*( 22) C 7 0.00000 21.01147 236. RY*( 1) H 8 0.00148 0.76792 237. RY*( 2) H 8 0.00033 2.40985 238. RY*( 3) H 8 0.00019 1.97966 239. RY*( 4) H 8 0.00005 2.76445 240. RY*( 5) H 8 0.00005 2.80118 241. RY*( 1) H 9 0.00059 1.15789 242. RY*( 2) H 9 0.00021 1.91448 243. RY*( 3) H 9 0.00016 2.04284 244. RY*( 4) H 9 0.00005 2.57326 245. RY*( 5) H 9 0.00005 2.77450 246. RY*( 1) H 10 0.00048 1.15695 247. RY*( 2) H 10 0.00021 1.91427 248. RY*( 3) H 10 0.00016 2.11595 249. RY*( 4) H 10 0.00005 2.63310 250. RY*( 5) H 10 0.00005 2.57181 251. RY*( 1) H 11 0.00050 1.21818 252. RY*( 2) H 11 0.00021 1.91582 253. RY*( 3) H 11 0.00017 2.06123 254. RY*( 4) H 11 0.00005 2.64063 255. RY*( 5) H 11 0.00005 2.61865 256. RY*( 1) H 12 0.00138 1.37787 257. RY*( 2) H 12 0.00022 1.82855 258. RY*( 3) H 12 0.00019 1.95710 259. RY*( 4) H 12 0.00007 2.79216 260. RY*( 5) H 12 0.00004 2.69486 261. RY*( 1) C 13 0.00873 1.14997 262. RY*( 2) C 13 0.00318 0.95369 263. RY*( 3) C 13 0.00286 0.81799 264. RY*( 4) C 13 0.00268 1.20031 265. RY*( 5) C 13 0.00133 1.13545 266. RY*( 6) C 13 0.00116 1.31615 267. RY*( 7) C 13 0.00089 0.73025 268. RY*( 8) C 13 0.00074 0.79856 269. RY*( 9) C 13 0.00039 2.61955 270. RY*( 10) C 13 0.00033 1.37432 271. RY*( 11) C 13 0.00030 3.13301 272. RY*( 12) C 13 0.00022 2.61100 273. RY*( 13) C 13 0.00018 1.45059 274. RY*( 14) C 13 0.00010 2.07340 275. RY*( 15) C 13 0.00009 2.94917 276. RY*( 16) C 13 0.00005 3.46952 277. RY*( 17) C 13 0.00003 5.04437 278. RY*( 18) C 13 0.00003 3.59622 279. RY*( 19) C 13 0.00001 20.13729 280. RY*( 20) C 13 0.00001 2.40780 281. RY*( 21) C 13 0.00000 2.93944 282. RY*( 22) C 13 0.00000 3.45251 283. RY*( 1) C 14 0.00673 1.35320 284. RY*( 2) C 14 0.00216 1.16057 285. RY*( 3) C 14 0.00185 0.79595 286. RY*( 4) C 14 0.00092 1.74159 287. RY*( 5) C 14 0.00052 2.04064 288. RY*( 6) C 14 0.00048 2.40568 289. RY*( 7) C 14 0.00021 1.55615 290. RY*( 8) C 14 0.00017 2.23373 291. RY*( 9) C 14 0.00010 1.18165 292. RY*( 10) C 14 0.00007 3.07565 293. RY*( 11) C 14 0.00005 0.95406 294. RY*( 12) C 14 0.00004 1.40858 295. RY*( 13) C 14 0.00004 3.32184 296. RY*( 14) C 14 0.00002 3.38003 297. RY*( 15) C 14 0.00001 2.82648 298. RY*( 16) C 14 0.00001 2.40118 299. RY*( 17) C 14 0.00002 1.69593 300. RY*( 18) C 14 0.00000 3.16488 301. RY*( 19) C 14 0.00001 2.67721 302. RY*( 20) C 14 0.00000 18.76053 303. RY*( 21) C 14 0.00000 2.51305 304. RY*( 22) C 14 0.00000 3.16946 305. RY*( 1) C 15 0.00658 1.25375 306. RY*( 2) C 15 0.00212 1.28109 307. RY*( 3) C 15 0.00110 0.42687 308. RY*( 4) C 15 0.00081 1.95462 309. RY*( 5) C 15 0.00041 2.13160 310. RY*( 6) C 15 0.00038 2.60525 311. RY*( 7) C 15 0.00016 1.97468 312. RY*( 8) C 15 0.00009 3.91814 313. RY*( 9) C 15 0.00007 1.99392 314. RY*( 10) C 15 0.00005 1.92723 315. RY*( 11) C 15 0.00004 2.46045 316. RY*( 12) C 15 0.00003 1.03716 317. RY*( 13) C 15 0.00001 3.88997 318. RY*( 14) C 15 0.00002 2.88045 319. RY*( 15) C 15 0.00000 1.53645 320. RY*( 16) C 15 0.00000 2.71890 321. RY*( 17) C 15 0.00001 1.22364 322. RY*( 18) C 15 0.00001 2.39106 323. RY*( 19) C 15 0.00000 15.45860 324. RY*( 20) C 15 0.00000 2.79102 325. RY*( 21) C 15 0.00000 3.84993 326. RY*( 22) C 15 0.00000 2.50554 327. RY*( 1) C 16 0.00631 1.25876 328. RY*( 2) C 16 0.00219 1.35048 329. RY*( 3) C 16 0.00105 0.40900 330. RY*( 4) C 16 0.00084 1.95751 331. RY*( 5) C 16 0.00058 1.60917 332. RY*( 6) C 16 0.00039 2.92832 333. RY*( 7) C 16 0.00013 1.39443 334. RY*( 8) C 16 0.00010 3.96167 335. RY*( 9) C 16 0.00006 2.52502 336. RY*( 10) C 16 0.00003 2.66316 337. RY*( 11) C 16 0.00002 0.86447 338. RY*( 12) C 16 0.00002 2.76683 339. RY*( 13) C 16 0.00000 17.08997 340. RY*( 14) C 16 0.00000 1.76626 341. RY*( 15) C 16 0.00000 1.81133 342. RY*( 16) C 16 0.00000 2.51282 343. RY*( 17) C 16 0.00000 2.60397 344. RY*( 18) C 16 0.00000 2.90495 345. RY*( 19) C 16 0.00001 1.37764 346. RY*( 20) C 16 0.00000 2.54225 347. RY*( 21) C 16 0.00000 2.84240 348. RY*( 22) C 16 0.00000 2.99656 349. RY*( 1) C 17 0.00653 1.25320 350. RY*( 2) C 17 0.00205 1.31851 351. RY*( 3) C 17 0.00106 0.47111 352. RY*( 4) C 17 0.00075 2.06315 353. RY*( 5) C 17 0.00048 1.87064 354. RY*( 6) C 17 0.00039 2.61580 355. RY*( 7) C 17 0.00012 1.75846 356. RY*( 8) C 17 0.00009 4.22959 357. RY*( 9) C 17 0.00007 1.77988 358. RY*( 10) C 17 0.00006 1.57643 359. RY*( 11) C 17 0.00003 1.60246 360. RY*( 12) C 17 0.00004 2.34598 361. RY*( 13) C 17 0.00002 2.38915 362. RY*( 14) C 17 0.00001 0.93808 363. RY*( 15) C 17 0.00001 0.85865 364. RY*( 16) C 17 0.00000 1.62198 365. RY*( 17) C 17 0.00000 18.52215 366. RY*( 18) C 17 0.00000 3.34844 367. RY*( 19) C 17 0.00001 2.79172 368. RY*( 20) C 17 0.00000 2.78994 369. RY*( 21) C 17 0.00000 2.86263 370. RY*( 22) C 17 0.00000 3.23982 371. RY*( 1) C 18 0.00706 1.29505 372. RY*( 2) C 18 0.00210 1.31238 373. RY*( 3) C 18 0.00139 0.72139 374. RY*( 4) C 18 0.00090 1.86731 375. RY*( 5) C 18 0.00054 1.94986 376. RY*( 6) C 18 0.00041 2.64067 377. RY*( 7) C 18 0.00020 1.63338 378. RY*( 8) C 18 0.00014 2.16567 379. RY*( 9) C 18 0.00010 1.28740 380. RY*( 10) C 18 0.00007 1.60147 381. RY*( 11) C 18 0.00005 2.78659 382. RY*( 12) C 18 0.00005 2.30264 383. RY*( 13) C 18 0.00003 1.43029 384. RY*( 14) C 18 0.00002 3.34339 385. RY*( 15) C 18 0.00001 2.43327 386. RY*( 16) C 18 0.00002 2.11313 387. RY*( 17) C 18 0.00001 2.95970 388. RY*( 18) C 18 0.00000 3.28620 389. RY*( 19) C 18 0.00000 18.19230 390. RY*( 20) C 18 0.00000 2.70755 391. RY*( 21) C 18 0.00000 2.85506 392. RY*( 22) C 18 0.00000 3.09725 393. RY*( 1) H 19 0.00057 1.60331 394. RY*( 2) H 19 0.00020 1.96020 395. RY*( 3) H 19 0.00019 1.87804 396. RY*( 4) H 19 0.00005 2.56696 397. RY*( 5) H 19 0.00004 2.75127 398. RY*( 1) H 20 0.00051 1.20086 399. RY*( 2) H 20 0.00022 1.92681 400. RY*( 3) H 20 0.00017 2.08032 401. RY*( 4) H 20 0.00005 2.66687 402. RY*( 5) H 20 0.00005 2.57223 403. RY*( 1) H 21 0.00046 1.14165 404. RY*( 2) H 21 0.00022 1.91550 405. RY*( 3) H 21 0.00016 2.11683 406. RY*( 4) H 21 0.00005 2.63157 407. RY*( 5) H 21 0.00005 2.59046 408. RY*( 1) H 22 0.00055 1.16341 409. RY*( 2) H 22 0.00021 1.91653 410. RY*( 3) H 22 0.00017 2.05556 411. RY*( 4) H 22 0.00005 2.56863 412. RY*( 5) H 22 0.00005 2.76649 413. RY*( 1) H 23 0.00116 0.73003 414. RY*( 2) H 23 0.00028 2.43443 415. RY*( 3) H 23 0.00021 1.95915 416. RY*( 4) H 23 0.00005 2.87572 417. RY*( 5) H 23 0.00005 2.67461 418. RY*( 1) C 24 0.00935 1.13785 419. RY*( 2) C 24 0.00609 1.11727 420. RY*( 3) C 24 0.00243 0.99089 421. RY*( 4) C 24 0.00169 0.66729 422. RY*( 5) C 24 0.00153 1.09021 423. RY*( 6) C 24 0.00143 0.90863 424. RY*( 7) C 24 0.00097 1.14877 425. RY*( 8) C 24 0.00082 0.94579 426. RY*( 9) C 24 0.00038 2.06437 427. RY*( 10) C 24 0.00030 3.11530 428. RY*( 11) C 24 0.00028 2.79947 429. RY*( 12) C 24 0.00020 1.56172 430. RY*( 13) C 24 0.00016 1.81296 431. RY*( 14) C 24 0.00011 2.24571 432. RY*( 15) C 24 0.00009 2.85948 433. RY*( 16) C 24 0.00004 3.58443 434. RY*( 17) C 24 0.00003 4.80219 435. RY*( 18) C 24 0.00002 3.64880 436. RY*( 19) C 24 0.00001 1.98898 437. RY*( 20) C 24 0.00001 3.13468 438. RY*( 21) C 24 0.00001 20.47339 439. RY*( 22) C 24 0.00001 3.34707 440. RY*( 1) C 25 0.00711 1.33725 441. RY*( 2) C 25 0.00225 1.30647 442. RY*( 3) C 25 0.00134 0.75477 443. RY*( 4) C 25 0.00094 1.69190 444. RY*( 5) C 25 0.00054 2.19042 445. RY*( 6) C 25 0.00049 2.00916 446. RY*( 7) C 25 0.00019 1.68417 447. RY*( 8) C 25 0.00017 1.96212 448. RY*( 9) C 25 0.00010 1.57991 449. RY*( 10) C 25 0.00005 2.14348 450. RY*( 11) C 25 0.00005 2.51544 451. RY*( 12) C 25 0.00006 1.52298 452. RY*( 13) C 25 0.00003 1.41635 453. RY*( 14) C 25 0.00002 3.31578 454. RY*( 15) C 25 0.00000 20.64265 455. RY*( 16) C 25 0.00001 2.66921 456. RY*( 17) C 25 0.00001 2.02383 457. RY*( 18) C 25 0.00001 2.53856 458. RY*( 19) C 25 0.00001 2.02309 459. RY*( 20) C 25 0.00001 3.04591 460. RY*( 21) C 25 0.00001 2.43887 461. RY*( 22) C 25 0.00000 3.19054 462. RY*( 1) C 26 0.00673 1.25085 463. RY*( 2) C 26 0.00213 1.26221 464. RY*( 3) C 26 0.00118 0.44546 465. RY*( 4) C 26 0.00083 1.93225 466. RY*( 5) C 26 0.00043 1.89937 467. RY*( 6) C 26 0.00037 2.59198 468. RY*( 7) C 26 0.00017 2.10279 469. RY*( 8) C 26 0.00011 2.13513 470. RY*( 9) C 26 0.00007 3.61663 471. RY*( 10) C 26 0.00003 3.36792 472. RY*( 11) C 26 0.00003 1.02973 473. RY*( 12) C 26 0.00004 3.11503 474. RY*( 13) C 26 0.00004 0.90318 475. RY*( 14) C 26 0.00000 16.84216 476. RY*( 15) C 26 0.00000 1.51375 477. RY*( 16) C 26 0.00000 2.91949 478. RY*( 17) C 26 0.00000 2.80299 479. RY*( 18) C 26 0.00000 1.90418 480. RY*( 19) C 26 0.00001 3.33918 481. RY*( 20) C 26 0.00001 3.07483 482. RY*( 21) C 26 0.00001 2.56171 483. RY*( 22) C 26 0.00001 1.62791 484. RY*( 1) C 27 0.00635 1.25624 485. RY*( 2) C 27 0.00218 1.34462 486. RY*( 3) C 27 0.00113 0.58296 487. RY*( 4) C 27 0.00091 1.76861 488. RY*( 5) C 27 0.00056 1.66883 489. RY*( 6) C 27 0.00039 2.84750 490. RY*( 7) C 27 0.00012 2.59400 491. RY*( 8) C 27 0.00013 1.80584 492. RY*( 9) C 27 0.00007 2.28158 493. RY*( 10) C 27 0.00004 2.74432 494. RY*( 11) C 27 0.00001 2.76337 495. RY*( 12) C 27 0.00002 2.54961 496. RY*( 13) C 27 0.00001 1.00148 497. RY*( 14) C 27 0.00002 1.93033 498. RY*( 15) C 27 0.00000 19.19593 499. RY*( 16) C 27 0.00000 2.17351 500. RY*( 17) C 27 0.00000 2.68608 501. RY*( 18) C 27 0.00001 1.78542 502. RY*( 19) C 27 0.00000 1.87530 503. RY*( 20) C 27 0.00000 3.31530 504. RY*( 21) C 27 0.00000 1.45333 505. RY*( 22) C 27 0.00000 2.51261 506. RY*( 1) C 28 0.00666 1.24887 507. RY*( 2) C 28 0.00209 1.31649 508. RY*( 3) C 28 0.00099 0.44517 509. RY*( 4) C 28 0.00076 2.06124 510. RY*( 5) C 28 0.00047 1.89932 511. RY*( 6) C 28 0.00038 2.73020 512. RY*( 7) C 28 0.00014 2.22533 513. RY*( 8) C 28 0.00010 2.33543 514. RY*( 9) C 28 0.00006 2.24457 515. RY*( 10) C 28 0.00003 2.52233 516. RY*( 11) C 28 0.00004 3.91074 517. RY*( 12) C 28 0.00001 1.68229 518. RY*( 13) C 28 0.00001 1.46196 519. RY*( 14) C 28 0.00001 2.53933 520. RY*( 15) C 28 0.00002 1.59578 521. RY*( 16) C 28 0.00000 2.59450 522. RY*( 17) C 28 0.00001 1.77436 523. RY*( 18) C 28 0.00001 2.81360 524. RY*( 19) C 28 0.00000 2.76267 525. RY*( 20) C 28 0.00000 17.92308 526. RY*( 21) C 28 0.00001 0.61093 527. RY*( 22) C 28 0.00000 3.51238 528. RY*( 1) C 29 0.00771 1.33017 529. RY*( 2) C 29 0.00221 1.15185 530. RY*( 3) C 29 0.00153 0.95068 531. RY*( 4) C 29 0.00104 1.41756 532. RY*( 5) C 29 0.00044 2.60822 533. RY*( 6) C 29 0.00039 2.25861 534. RY*( 7) C 29 0.00039 1.85207 535. RY*( 8) C 29 0.00016 1.97486 536. RY*( 9) C 29 0.00007 2.05413 537. RY*( 10) C 29 0.00004 2.06778 538. RY*( 11) C 29 0.00005 1.27157 539. RY*( 12) C 29 0.00005 3.21600 540. RY*( 13) C 29 0.00002 1.51661 541. RY*( 14) C 29 0.00002 2.98946 542. RY*( 15) C 29 0.00001 3.10574 543. RY*( 16) C 29 0.00000 3.44924 544. RY*( 17) C 29 0.00000 19.04174 545. RY*( 18) C 29 0.00001 2.65428 546. RY*( 19) C 29 0.00000 2.13433 547. RY*( 20) C 29 0.00000 3.12331 548. RY*( 21) C 29 0.00001 2.52374 549. RY*( 22) C 29 0.00001 1.03992 550. RY*( 1) H 30 0.00105 1.40099 551. RY*( 2) H 30 0.00021 1.91541 552. RY*( 3) H 30 0.00020 1.94787 553. RY*( 4) H 30 0.00005 2.59683 554. RY*( 5) H 30 0.00006 2.79308 555. RY*( 1) H 31 0.00054 1.19274 556. RY*( 2) H 31 0.00022 1.91842 557. RY*( 3) H 31 0.00018 2.08415 558. RY*( 4) H 31 0.00005 2.65445 559. RY*( 5) H 31 0.00005 2.59073 560. RY*( 1) H 32 0.00046 1.15013 561. RY*( 2) H 32 0.00022 1.91474 562. RY*( 3) H 32 0.00016 2.11639 563. RY*( 4) H 32 0.00005 2.65217 564. RY*( 5) H 32 0.00005 2.56178 565. RY*( 1) H 33 0.00064 1.15472 566. RY*( 2) H 33 0.00021 1.91630 567. RY*( 3) H 33 0.00016 2.05420 568. RY*( 4) H 33 0.00005 2.57940 569. RY*( 5) H 33 0.00005 2.76252 570. RY*( 1) H 34 0.00119 0.73315 571. RY*( 2) H 34 0.00027 2.42841 572. RY*( 3) H 34 0.00021 1.98398 573. RY*( 4) H 34 0.00005 2.69264 574. RY*( 5) H 34 0.00004 2.84627 575. RY*( 1) C 35 0.00390 0.77233 576. RY*( 2) C 35 0.00189 1.17075 577. RY*( 3) C 35 0.00133 0.94172 578. RY*( 4) C 35 0.00067 1.45610 579. RY*( 5) C 35 0.00044 1.41400 580. RY*( 6) C 35 0.00031 1.38253 581. RY*( 7) C 35 0.00027 1.99031 582. RY*( 8) C 35 0.00013 1.27220 583. RY*( 9) C 35 0.00011 1.42999 584. RY*( 10) C 35 0.00008 1.46737 585. RY*( 11) C 35 0.00005 1.67994 586. RY*( 12) C 35 0.00003 1.24494 587. RY*( 13) C 35 0.00003 3.00153 588. RY*( 14) C 35 0.00003 2.54850 589. RY*( 15) C 35 0.00002 2.57035 590. RY*( 16) C 35 0.00001 1.34572 591. RY*( 17) C 35 0.00000 23.25566 592. RY*( 18) C 35 0.00000 2.88049 593. RY*( 19) C 35 0.00001 2.07855 594. RY*( 20) C 35 0.00000 3.47229 595. RY*( 21) C 35 0.00000 3.45419 596. RY*( 22) C 35 0.00001 2.75242 597. RY*( 1) C 36 0.00347 0.80698 598. RY*( 2) C 36 0.00295 0.80905 599. RY*( 3) C 36 0.00107 1.67511 600. RY*( 4) C 36 0.00014 1.30942 601. RY*( 5) C 36 0.00007 0.90422 602. RY*( 6) C 36 0.00006 1.03705 603. RY*( 7) C 36 0.00004 0.74413 604. RY*( 8) C 36 0.00004 0.74371 605. RY*( 9) C 36 0.00002 1.25893 606. RY*( 10) C 36 0.00001 0.86673 607. RY*( 11) C 36 0.00000 22.91853 608. RY*( 12) C 36 0.00000 2.79979 609. RY*( 13) C 36 0.00001 1.82101 610. RY*( 14) C 36 0.00001 2.89779 611. RY*( 15) C 36 0.00001 1.47368 612. RY*( 16) C 36 0.00000 3.21984 613. RY*( 17) C 36 0.00001 2.52641 614. RY*( 18) C 36 0.00000 3.07074 615. RY*( 19) C 36 0.00001 1.52458 616. RY*( 20) C 36 0.00000 2.78218 617. RY*( 21) C 36 0.00001 3.01668 618. RY*( 22) C 36 0.00000 3.11665 619. RY*( 1) H 37 0.00086 0.72631 620. RY*( 2) H 37 0.00015 2.11274 621. RY*( 3) H 37 0.00010 1.98603 622. RY*( 4) H 37 0.00006 2.19517 623. RY*( 5) H 37 0.00003 2.81228 624. RY*( 1) H 38 0.00220 0.62260 625. RY*( 2) H 38 0.00017 2.13754 626. RY*( 3) H 38 0.00010 2.05454 627. RY*( 4) H 38 0.00008 2.10249 628. RY*( 5) H 38 0.00005 2.93395 629. RY*( 1) H 39 0.00098 0.97262 630. RY*( 2) H 39 0.00015 1.93429 631. RY*( 3) H 39 0.00011 2.06288 632. RY*( 4) H 39 0.00008 2.06351 633. RY*( 5) H 39 0.00004 2.84293 634. RY*( 1) H 40 0.00098 1.10074 635. RY*( 2) H 40 0.00039 1.91476 636. RY*( 3) H 40 0.00027 2.34622 637. RY*( 4) H 40 0.00010 2.32348 638. RY*( 5) H 40 0.00004 2.77191 639. BD*( 1) P 1 - C 2 0.07672 0.23644 640. BD*( 1) P 1 - C 13 0.11428 0.23357 639(g),80(g),78(g),661(v) 670(v),86(g),645(v),686(v) 641. BD*( 1) P 1 - C 24 0.22734 0.21553 78(g),642(g),676(v),684(v) 86(g),671(g),674(v),682(v) 658(v),643(v),644(v),640(g) 642. BD*( 1) P 1 - C 35 0.03222 0.35449 643. BD*( 1) C 2 - C 3 0.02243 0.55608 644. BD*( 1) C 2 - C 7 0.02401 0.55890 645. BD*( 2) C 2 - C 7 0.36928 0.01777 652(v),647(v),216(g),640(v) 658(r),106(g),128(v) 646. BD*( 1) C 3 - C 4 0.01810 0.57091 647. BD*( 2) C 3 - C 4 0.30656 0.02709 652(v),645(v),150(g),668(r) 128(g) 648. BD*( 1) C 3 - H 12 0.01768 0.45172 649. BD*( 1) C 4 - C 5 0.01665 0.56570 650. BD*( 1) C 4 - H 11 0.01443 0.42954 651. BD*( 1) C 5 - C 6 0.01640 0.56585 652. BD*( 2) C 5 - C 6 0.32520 0.02378 647(v),645(v),194(g),172(g) 653. BD*( 1) C 5 - H 10 0.01412 0.42906 654. BD*( 1) C 6 - C 7 0.01711 0.56829 655. BD*( 1) C 6 - H 9 0.01414 0.42885 656. BD*( 1) C 7 - H 8 0.01656 0.44368 657. BD*( 1) C 13 - C 14 0.02308 0.55686 658. BD*( 2) C 13 - C 14 0.37075 0.01955 663(v),668(v),675(r),285(g) 642(v),641(v),645(r) 659. BD*( 1) C 13 - C 18 0.02288 0.56213 660. BD*( 1) C 14 - C 15 0.01790 0.56736 661. BD*( 1) C 14 - H 23 0.01615 0.43919 662. BD*( 1) C 15 - C 16 0.01630 0.56833 663. BD*( 2) C 15 - C 16 0.32558 0.02591 668(v),658(v),329(g),307(g) 675(r),673(r) 664. BD*( 1) C 15 - H 22 0.01421 0.42952 665. BD*( 1) C 16 - C 17 0.01637 0.56671 666. BD*( 1) C 16 - H 21 0.01398 0.43126 667. BD*( 1) C 17 - C 18 0.01720 0.57006 668. BD*( 2) C 17 - C 18 0.31315 0.02800 663(v),658(v),351(g),647(r) 373(g) 669. BD*( 1) C 17 - H 20 0.01407 0.43089 670. BD*( 1) C 18 - H 19 0.01619 0.44061 671. BD*( 1) C 24 - C 25 0.02606 0.56044 672. BD*( 1) C 24 - C 29 0.02174 0.56959 673. BD*( 2) C 24 - C 29 0.34802 0.02607 680(v),675(v),639(v),530(g) 663(r) 674. BD*( 1) C 25 - C 26 0.01874 0.56800 675. BD*( 2) C 25 - C 26 0.31972 0.02562 673(v),680(v),464(g),663(r) 658(r),442(g) 676. BD*( 1) C 25 - H 34 0.01752 0.43967 677. BD*( 1) C 26 - C 27 0.01644 0.56527 678. BD*( 1) C 26 - H 33 0.01459 0.42878 679. BD*( 1) C 27 - C 28 0.01658 0.56808 680. BD*( 2) C 27 - C 28 0.32369 0.02621 673(v),675(v),508(g),486(g) 681. BD*( 1) C 27 - H 32 0.01399 0.43120 682. BD*( 1) C 28 - C 29 0.01778 0.56970 683. BD*( 1) C 28 - H 31 0.01457 0.43197 684. BD*( 1) C 29 - H 30 0.01976 0.44218 685. BD*( 1) C 35 - C 36 0.00737 0.44037 686. BD*( 1) C 35 - H 40 0.01443 0.46299 687. BD*( 1) C 36 - H 37 0.01308 0.42370 688. BD*( 1) C 36 - H 38 0.02468 0.41819 689. BD*( 1) C 36 - H 39 0.00968 0.42968 ------------------------------- Total Lewis 149.51729 ( 97.0892%) Valence non-Lewis 4.09947 ( 2.6620%) Rydberg non-Lewis 0.38324 ( 0.2489%) ------------------------------- Total unit 1 154.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-311+G(2d,p)\C20H19P1\ANZOVINO\25-Sep -2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C20H19P triethylphosphonium ylide\\0,1\P\C,1,1.833749867\C,2,1.399151113,1,11 8.5882254\C,3,1.390229004,2,120.4840063,1,179.4583186,0\C,4,1.39123056 4,3,120.2072591,2,-0.56204026,0\C,5,1.390649089,4,119.6922229,3,0.3796 1758,0\C,2,1.39753605,1,122.5090675,3,179.1105496,0\H,7,1.081583068,2, 120.2457156,1,1.83603861,0\H,6,1.08362346,5,120.1385309,4,179.5984932, 0\H,5,1.083757808,4,120.1803444,3,-179.7695198,0\H,4,1.08371136,3,119. 6596855,2,179.5778842,0\H,3,1.082459934,2,118.8808178,1,-0.8972179,0\C ,1,1.837117217,2,109.6911762,3,-89.4652217,0\C,13,1.397904236,1,120.36 00088,2,-159.5507872,0\C,14,1.391520592,13,120.5232695,1,-174.4902136, 0\C,15,1.390316733,14,120.1264574,13,-0.88255005,0\C,16,1.391735726,15 ,119.7309941,14,0.40824617,0\C,13,1.396881335,1,120.545977,2,25.538519 26,0\H,18,1.082857325,13,119.989887,1,-4.74379701,0\H,17,1.083637464,1 6,120.1239156,15,-179.6985579,0\H,16,1.08362132,15,120.1311042,14,-179 .4865609,0\H,15,1.083674964,14,119.7118727,13,179.3939371,0\H,14,1.083 16584,13,120.1532415,1,5.90553276,0\C,1,1.873345795,2,103.6490091,3,16 2.4904355,0\C,24,1.398406903,1,124.5303959,2,81.27589592,0\C,25,1.3911 77259,24,120.5393484,1,-179.8247967,0\C,26,1.392330707,25,120.1010558, 24,-0.10263854,0\C,27,1.390935934,26,119.7967806,25,-0.1812384,0\C,24, 1.394945377,1,116.6526745,2,-99.09424401,0\H,29,1.08530171,24,118.8738 473,1,-0.97196543,0\H,28,1.083866722,27,120.1056572,26,-179.5739712,0\ H,27,1.083751071,26,120.0502163,25,-179.7610478,0\H,26,1.084045657,25, 119.8545922,24,-179.8975562,0\H,25,1.083842973,24,120.1601492,1,0.5241 6608,0\C,1,1.678329277,2,108.4810199,3,32.10463613,0\C,35,1.510283889, 1,124.7039632,2,-166.7493546,0\H,36,1.094688542,35,110.16017,1,153.295 7543,0\H,36,1.099684478,35,114.7929368,1,-86.37141919,0\H,36,1.0941627 68,35,111.7849826,1,35.37225317,0\H,35,1.084856841,1,114.1343384,2,33. 87595255,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-1115.1114745\RMSD=6 .100e-09\Dipole=-0.8077922,0.5111333,0.4473359\Quadrupole=-2.1732314,0 .0860951,2.0871364,3.1860621,4.573885,-1.2221051\PG=C01 [X(C20H19P1)]\ \@ The archive entry for this job was punched. ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 1 hours 18 minutes 5.0 seconds. Elapsed time: 0 days 0 hours 4 minutes 54.2 seconds. File lengths (MBytes): RWF= 248 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 16 at Fri Sep 25 17:49:18 2026.