Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610740/Gau-30606.inp" -scrdir="/scratch/webmo-5066/610740/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 30607. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 14-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; ------- C29H20O ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 O 5 B5 1 A4 2 D3 0 C 4 B6 3 A5 2 D4 0 C 7 B7 4 A6 3 D5 0 C 8 B8 7 A7 4 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 7 B11 4 A10 3 D9 0 H 12 B12 7 A11 4 D10 0 H 11 B13 10 A12 9 D11 0 H 10 B14 9 A13 8 D12 0 H 9 B15 8 A14 7 D13 0 H 8 B16 7 A15 4 D14 0 C 3 B17 2 A16 1 D15 0 C 18 B18 3 A17 2 D16 0 C 19 B19 18 A18 3 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 C 18 B22 3 A21 2 D20 0 H 23 B23 18 A22 3 D21 0 H 22 B24 21 A23 20 D22 0 H 21 B25 20 A24 19 D23 0 H 20 B26 19 A25 18 D24 0 H 19 B27 18 A26 3 D25 0 C 2 B28 1 A27 5 D26 0 C 29 B29 2 A28 1 D27 0 C 30 B30 29 A29 2 D28 0 C 31 B31 30 A30 29 D29 0 C 32 B32 31 A31 30 D30 0 C 29 B33 2 A32 1 D31 0 H 34 B34 29 A33 2 D32 0 H 33 B35 32 A34 31 D33 0 H 32 B36 31 A35 30 D34 0 H 31 B37 30 A36 29 D35 0 H 30 B38 29 A37 2 D36 0 C 1 B39 2 A38 3 D37 0 C 40 B40 1 A39 2 D38 0 C 41 B41 40 A40 1 D39 0 C 42 B42 41 A41 40 D40 0 C 43 B43 42 A42 41 D41 0 C 40 B44 1 A43 2 D42 0 H 45 B45 40 A44 1 D43 0 H 44 B46 43 A45 42 D44 0 H 43 B47 42 A46 41 D45 0 H 42 B48 41 A47 40 D46 0 H 41 B49 40 A48 1 D47 0 Variables: B1 1.35941 B2 1.52133 B3 1.35941 B4 1.51245 B5 1.21675 B6 1.47014 B7 1.40807 B8 1.39403 B9 1.39551 B10 1.39724 B11 1.40829 B12 1.08499 B13 1.08694 B14 1.08681 B15 1.08687 B16 1.08367 B17 1.47756 B18 1.40594 B19 1.39447 B20 1.39591 B21 1.39697 B22 1.40646 B23 1.0857 B24 1.0867 B25 1.08668 B26 1.08667 B27 1.08553 B28 1.47756 B29 1.40646 B30 1.39317 B31 1.39697 B32 1.39591 B33 1.40594 B34 1.08553 B35 1.08667 B36 1.08668 B37 1.0867 B38 1.0857 B39 1.47014 B40 1.40807 B41 1.39403 B42 1.39551 B43 1.39724 B44 1.40829 B45 1.08499 B46 1.08694 B47 1.08681 B48 1.08687 B49 1.08367 A1 109.72276 A2 109.72276 A3 106.54255 A4 126.26684 A5 131.06316 A6 120.28667 A7 120.69308 A8 120.40508 A9 119.49817 A10 121.43784 A11 119.44348 A12 120.12895 A13 120.27466 A14 119.49144 A15 119.4384 A16 123.26449 A17 121.3224 A18 120.62845 A19 120.26185 A20 119.65024 A21 120.14282 A22 119.19059 A23 120.14539 A24 120.17281 A25 119.59026 A26 119.61205 A27 127.01095 A28 120.14282 A29 120.70864 A30 120.20824 A31 119.65024 A32 121.3224 A33 119.61205 A34 120.14712 A35 120.1768 A36 119.64628 A37 119.19059 A38 131.06316 A39 120.28667 A40 120.69308 A41 120.40508 A42 119.49817 A43 121.43784 A44 119.44348 A45 120.12895 A46 120.27466 A47 119.49144 A48 119.4384 D1 0.60294 D2 -0.45212 D3 -179.81534 D4 174.55471 D5 145.83009 D6 179.37694 D7 -0.4503 D8 -0.24283 D9 -35.83492 D10 -0.04817 D11 -179.15191 D12 -179.85075 D13 179.67149 D14 -0.39888 D15 -178.939 D16 -52.5591 D17 -178.98963 D18 -0.98323 D19 0.35345 D20 127.59583 D21 -0.43269 D22 -179.72504 D23 -179.50433 D24 179.33572 D25 0.34602 D26 179.06824 D27 -51.86419 D28 179.73064 D29 -0.49954 D30 0.38373 D31 127.98088 D32 0.34602 D33 -179.96729 D34 -179.7585 D35 179.60869 D36 -0.43269 D37 174.55471 D38 145.83009 D39 179.37694 D40 -0.4503 D41 -0.24283 D42 -35.83492 D43 -0.04817 D44 -179.15191 D45 -179.85075 D46 179.67149 D47 -0.39888 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.359410 3 6 0 1.432088 0.000000 1.872814 4 6 0 2.295757 0.013466 0.823104 5 6 0 1.449803 0.011441 -0.430636 6 8 0 1.860414 0.017843 -1.575993 7 6 0 3.761062 0.124296 0.779495 8 6 0 4.495425 -0.555041 -0.211408 9 6 0 5.883975 -0.445583 -0.268525 10 6 0 6.568315 0.348698 0.652475 11 6 0 5.850716 1.039795 1.632129 12 6 0 4.464205 0.931330 1.694677 13 1 0 3.915053 1.485096 2.448977 14 1 0 6.372078 1.672236 2.346023 15 1 0 7.650679 0.434436 0.604496 16 1 0 6.431821 -0.982722 -1.038351 17 1 0 3.971869 -1.165532 -0.937724 18 6 0 1.778134 -0.022877 3.309096 19 6 0 1.233512 0.911825 4.207088 20 6 0 1.586298 0.890044 5.556021 21 6 0 2.471828 -0.076377 6.036043 22 6 0 3.009756 -1.018710 5.156182 23 6 0 2.670943 -0.989802 3.805147 24 1 0 3.094270 -1.719661 3.121887 25 1 0 3.696405 -1.777376 5.522045 26 1 0 2.739505 -0.096982 7.089033 27 1 0 1.163470 1.627253 6.233213 28 1 0 0.540152 1.663831 3.843619 29 6 0 -1.179819 0.009877 2.248853 30 6 0 -2.187866 0.975005 2.074247 31 6 0 -3.307960 0.991732 2.902519 32 6 0 -3.448205 0.038825 3.914355 33 6 0 -2.455966 -0.925932 4.096719 34 6 0 -1.326441 -0.935603 3.279018 35 1 0 -0.557412 -1.686429 3.431415 36 1 0 -2.557063 -1.671311 4.880964 37 1 0 -4.323981 0.049948 4.557594 38 1 0 -4.073352 1.749170 2.756300 39 1 0 -2.083273 1.713095 1.284926 40 6 0 -1.103461 -0.105188 -0.965719 41 6 0 -1.043428 0.586534 -2.190706 42 6 0 -2.079039 0.482579 -3.118077 43 6 0 -3.189825 -0.318350 -2.849547 44 6 0 -3.255615 -1.021662 -1.644014 45 6 0 -2.225026 -0.918746 -0.713754 46 1 0 -2.278211 -1.481903 0.212107 47 1 0 -4.109539 -1.659288 -1.430259 48 1 0 -3.994878 -0.399764 -3.575099 49 1 0 -2.014921 1.029260 -4.055262 50 1 0 -0.179839 1.202328 -2.412876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359410 0.000000 3 C 2.357606 1.521334 0.000000 4 C 2.438890 2.357606 1.359410 0.000000 5 C 1.512451 2.303546 2.303546 1.512451 0.000000 6 O 2.438280 3.475349 3.475349 2.438280 1.216752 7 C 3.843000 3.807537 2.575833 1.470137 2.611335 8 C 4.534491 4.794204 3.746477 2.496388 3.105604 9 C 5.906930 6.121265 4.960159 3.778583 4.460609 10 C 6.609847 6.615445 5.290714 4.289085 5.242713 11 C 6.162459 5.948649 4.545699 3.787559 4.967952 12 C 4.865021 4.572626 3.176924 2.510833 3.801286 13 H 4.850839 4.326696 2.950015 2.726036 4.067098 14 H 6.993109 6.661318 5.236774 4.656951 5.890404 15 H 7.686809 7.700099 6.361466 5.375890 6.300896 16 H 6.588796 6.934214 5.868387 4.643752 5.116462 17 H 4.244235 4.734029 3.963342 2.701834 2.828996 18 C 3.756648 2.638856 1.477558 2.539569 3.754274 19 C 4.478009 3.234539 2.513900 3.658792 4.729266 20 C 5.846186 4.573845 3.792357 4.865411 6.052325 21 C 6.523004 5.290242 4.291779 5.216685 6.547532 22 C 6.056617 4.950947 3.782501 4.511180 5.891282 23 C 4.753187 3.754367 2.499676 3.168579 4.520567 24 H 4.719949 3.954499 2.698197 2.987600 4.280351 25 H 6.878623 5.843801 4.647913 5.220056 6.609198 26 H 7.600571 6.351603 5.378446 6.282593 7.630236 27 H 6.546339 5.268355 4.661887 5.758095 6.862923 28 H 4.222973 3.038320 2.729094 3.863853 4.671949 29 C 2.539569 1.477558 2.638856 3.756648 3.754274 30 C 3.168579 2.499676 3.754367 4.753187 4.520567 31 C 4.511180 3.782501 4.950947 6.056617 5.891282 32 C 5.216685 4.291779 5.290242 6.523004 6.547532 33 C 4.865411 3.792357 4.573845 5.846186 6.052325 34 C 3.658792 2.513900 3.234539 4.478009 4.729266 35 H 3.863853 2.729094 3.038320 4.222973 4.671949 36 H 5.758095 4.661887 5.268355 6.546339 6.862923 37 H 6.282593 5.378446 6.351603 7.600571 7.630236 38 H 5.220056 4.647913 5.843801 6.878623 6.609198 39 H 2.987600 2.698197 3.954499 4.719949 4.280351 40 C 1.470137 2.575833 3.807537 3.843000 2.611335 41 C 2.496388 3.746477 4.794204 4.534491 3.105604 42 C 3.778583 4.960159 6.121265 5.906930 4.460609 43 C 4.289085 5.290714 6.615445 6.609847 5.242713 44 C 3.787559 4.545699 5.948649 6.162459 4.967952 45 C 2.510833 3.176924 4.572626 4.865021 3.801286 46 H 2.726036 2.950015 4.326696 4.850839 4.067098 47 H 4.656951 5.236774 6.661318 6.993109 5.890404 48 H 5.375890 6.361466 7.700099 7.686809 6.300896 49 H 4.643752 5.868387 6.934214 6.588796 5.116462 50 H 2.701834 3.963342 4.734029 4.244235 2.828996 6 7 8 9 10 6 O 0.000000 7 C 3.028551 0.000000 8 C 3.022181 1.408075 0.000000 9 C 4.255971 2.435132 1.394028 0.000000 10 C 5.219183 2.819071 2.420725 1.395508 0.000000 11 C 5.221010 2.435524 2.789075 2.412454 1.397242 12 C 4.279191 1.408287 2.417319 2.786718 2.419282 13 H 4.751290 2.159319 3.402445 3.871562 3.399797 14 H 6.202769 3.415777 3.875956 3.399891 2.158326 15 H 6.201230 3.905884 3.405934 2.158203 1.086814 16 H 4.710409 3.415114 2.148575 1.086870 2.156432 17 H 2.503199 2.157994 1.083673 2.149955 3.400465 18 C 4.885952 3.217537 4.478930 5.462232 5.490131 19 C 5.885256 4.330948 5.684618 6.595489 6.435256 20 C 7.190376 5.303882 6.619254 7.360656 7.011299 21 C 7.637133 5.416059 6.584429 7.178206 6.778252 22 C 6.907794 4.585446 5.588669 6.165797 5.900553 23 C 5.534345 3.403549 4.432884 5.216757 5.188491 24 H 5.158624 3.054765 3.798741 4.571720 4.737625 25 H 7.548233 5.110022 5.916504 6.331654 6.039932 26 H 8.710262 6.395530 7.522599 8.008924 7.502513 27 H 8.003726 6.224902 7.576111 8.297735 7.873480 28 H 5.815889 4.704602 6.083651 7.065111 6.946346 29 C 4.885952 5.156007 6.211313 7.512777 7.918132 30 C 5.534345 6.147343 7.227146 8.524158 8.892941 31 C 6.907794 7.431739 8.542942 9.829195 10.149729 32 C 7.637133 7.861818 8.970834 10.238200 10.538812 33 C 7.190376 7.124492 8.186535 9.425535 9.742953 34 C 5.885256 5.766602 6.798679 8.050795 8.418749 35 H 5.815889 5.381507 6.330984 7.531316 7.914559 36 H 8.003726 7.743704 8.770171 9.963472 10.258318 37 H 8.710262 8.924544 10.044467 11.302183 11.575030 38 H 7.548233 8.241724 9.356314 10.635547 10.937663 39 H 5.158624 6.077499 7.117775 8.399413 8.781318 40 C 3.028551 5.173202 5.667352 7.030378 7.853707 41 C 3.022181 5.667352 5.991636 7.262848 8.128891 42 C 4.255971 7.030378 7.262848 8.508292 9.434602 43 C 5.219183 7.853707 8.128891 9.434602 10.388956 44 C 5.221010 7.511350 7.896121 9.260451 10.181422 45 C 4.279191 6.257074 6.749008 8.134988 8.988651 46 H 4.751290 6.274920 6.849861 8.241739 9.044670 47 H 6.202769 8.367230 8.760729 10.133758 11.062837 48 H 6.201230 8.910204 9.133662 10.417643 11.402352 49 H 4.710409 7.586555 7.724625 8.882967 9.813149 50 H 2.503199 5.184986 5.458287 6.639555 7.460740 11 12 13 14 15 11 C 0.000000 12 C 1.392153 0.000000 13 H 2.147633 1.084986 0.000000 14 H 1.086943 2.147829 2.466291 0.000000 15 H 2.159249 3.404264 4.296615 2.489957 0.000000 16 H 3.399959 3.873570 4.958397 4.301902 2.488553 17 H 3.872684 3.401288 4.301023 4.959529 4.297905 18 C 4.530719 3.275948 2.753217 4.990514 6.481572 19 C 5.288229 4.092673 3.257339 5.517848 7.374727 20 C 5.796949 4.816018 3.928220 5.815462 7.842314 21 C 5.661907 4.881854 4.169909 5.646755 7.522176 22 C 4.972671 4.230851 3.797047 5.142314 6.660904 23 C 4.353416 3.370552 3.084174 4.786845 6.088546 24 H 4.175161 3.307779 3.375938 4.780267 5.633671 25 H 5.263931 4.751353 4.487235 5.398719 6.686605 26 H 6.383549 5.755961 5.041329 6.230719 8.151764 27 H 6.594343 5.654863 4.681010 6.499374 8.671167 28 H 5.786380 4.533509 3.656081 6.021147 7.909672 29 C 7.132286 5.745537 5.307922 7.733306 8.992322 30 C 8.050991 6.663035 6.135652 8.592591 9.962396 31 C 9.246488 7.865690 7.254035 9.719871 11.210854 32 C 9.627068 8.266183 7.645692 10.077979 11.588654 33 C 8.884776 7.556983 7.008422 9.367484 10.779169 34 C 7.624043 6.287063 5.832839 8.181595 9.466719 35 H 7.192624 5.923306 5.570161 7.776666 8.936571 36 H 9.412533 8.137836 7.600378 9.865839 11.265893 37 H 10.633090 9.284684 8.624824 11.042125 12.616152 38 H 10.012697 8.642094 7.998674 10.453767 11.992151 39 H 7.970073 6.606703 6.114483 8.521769 9.841126 40 C 7.511350 6.257074 6.274920 8.367230 8.910204 41 C 7.896121 6.749008 6.849861 8.760729 9.133662 42 C 9.260451 8.134988 8.241739 10.133758 10.417643 43 C 10.181422 8.988651 9.044670 11.062837 11.402352 44 C 9.894846 8.634620 8.628725 10.764291 11.230462 45 C 8.634620 7.346369 7.313131 9.486075 10.054772 46 H 8.628725 7.313131 7.222409 9.451439 10.119743 47 H 10.764291 9.486075 9.451439 11.628570 12.117204 48 H 11.230462 10.054772 10.119743 12.117204 12.400964 49 H 9.706429 8.663167 8.813484 10.570318 10.746673 50 H 7.263337 6.205850 6.362838 8.111445 8.426814 16 17 18 19 20 16 H 0.000000 17 H 2.468787 0.000000 18 C 6.440373 4.914633 0.000000 19 C 7.624065 6.187334 1.405942 0.000000 20 C 8.394766 7.216998 2.432878 1.394472 0.000000 21 C 8.157822 7.215941 2.814305 2.419720 1.395906 22 C 7.077010 6.171135 2.433167 2.789764 2.414424 23 C 6.132188 4.921191 1.406456 2.417426 2.788518 24 H 5.384228 4.190189 2.155536 3.400706 3.874215 25 H 7.152117 6.494525 3.413968 3.876436 3.401299 26 H 8.970624 8.190809 3.900980 3.404601 2.157366 27 H 9.351103 8.192014 3.413386 2.149866 1.086669 28 H 8.096273 6.530177 2.159467 1.085528 2.150695 29 C 8.350331 6.170555 3.142400 3.236103 4.400393 30 C 9.371231 7.183049 4.271976 4.032224 5.135590 31 C 10.690756 8.508652 5.202220 4.725807 5.568229 32 C 11.098999 8.947103 5.261632 4.771404 5.363382 33 C 10.264742 8.168236 4.400393 4.123321 4.665536 34 C 8.878769 6.775388 3.236103 3.290542 4.123321 35 H 8.326067 6.314673 2.870042 3.249615 3.968331 36 H 10.784826 8.760131 4.897146 4.636287 4.917690 37 H 12.168332 10.024821 6.228954 5.634839 6.052604 38 H 11.498751 9.320240 6.138862 5.564956 6.372454 39 H 9.228861 7.063385 4.692689 4.492452 5.690819 40 C 7.586555 5.184986 5.156007 5.766602 7.124492 41 C 7.724625 5.458287 6.211313 6.798679 8.186535 42 C 8.882967 6.639555 7.512777 8.050795 9.425535 43 C 9.813149 7.460740 7.918132 8.418749 9.742953 44 C 9.706429 7.263337 7.132286 7.624043 8.884776 45 C 8.663167 6.205850 5.745537 6.287063 7.556983 46 H 8.813484 6.362838 5.307922 5.832839 7.008422 47 H 10.570318 8.111445 7.733306 8.181595 9.367484 48 H 10.746673 8.426814 8.992322 9.466719 10.779169 49 H 9.192240 7.097733 8.350331 8.878769 10.264742 50 H 7.097733 5.001951 6.170555 6.775388 8.168236 21 22 23 24 25 21 C 0.000000 22 C 1.396965 0.000000 23 C 2.418861 1.393171 0.000000 24 H 3.402957 2.153330 1.085699 0.000000 25 H 2.158050 1.086700 2.149322 2.475208 0.000000 26 H 1.086675 2.158363 3.403782 4.300836 2.488942 27 H 2.157089 3.401454 3.875172 4.960864 4.302676 28 H 3.400944 3.875279 3.403457 4.300282 4.961951 29 C 5.261632 5.202220 4.271976 4.692689 6.138862 30 C 6.205963 6.363057 5.519466 6.021606 7.354425 31 C 6.660764 7.002457 6.363057 6.956171 7.974397 32 C 6.289803 6.660764 6.205963 6.820870 7.545112 33 C 5.363382 5.568229 5.135590 5.690819 6.372454 34 C 4.771404 4.725807 4.032224 4.492452 5.564956 35 H 4.307278 4.018128 3.323739 3.664927 4.740671 36 H 5.400718 5.611693 5.380881 5.918974 6.287137 37 H 6.955917 7.435323 7.111696 7.760362 8.282262 38 H 7.545112 7.974397 7.354425 7.971276 8.969671 39 H 6.820870 6.956171 6.021606 6.478054 7.971276 40 C 7.861818 7.431739 6.147343 6.077499 8.241724 41 C 8.970834 8.542942 7.227146 7.117775 9.356314 42 C 10.238200 9.829195 8.524158 8.399413 10.635547 43 C 10.538812 10.149729 8.892941 8.781318 10.937663 44 C 9.627068 9.246488 8.050991 7.970073 10.012697 45 C 8.266183 7.865690 6.663035 6.606703 8.642094 46 H 7.645692 7.254035 6.135652 6.114483 7.998674 47 H 10.077979 9.719871 8.592591 8.521769 10.453767 48 H 11.588654 11.210854 9.962396 9.841126 11.992151 49 H 11.098999 10.690756 9.371231 9.228861 11.498751 50 H 8.947103 8.508652 7.183049 7.063385 9.320240 26 27 28 29 30 26 H 0.000000 27 H 2.487830 0.000000 28 H 4.297712 2.469823 0.000000 29 C 6.228954 4.897146 2.870042 0.000000 30 C 7.111696 5.380881 3.323739 1.406456 0.000000 31 C 7.435323 5.611693 4.018128 2.433167 1.393171 32 C 6.955917 5.400718 4.307278 2.814305 2.418861 33 C 6.052604 4.917690 3.968331 2.432878 2.788518 34 C 5.634839 4.636287 3.249615 1.405942 2.417426 35 H 5.174376 4.668190 3.549478 2.159467 3.403457 36 H 5.950438 5.152812 4.668190 3.413386 3.875172 37 H 7.504839 5.950438 5.174376 3.900980 3.403782 38 H 8.282262 6.287137 4.740671 3.413968 2.149322 39 H 7.760362 5.918974 3.664927 2.155536 1.085699 40 C 8.924544 7.743704 5.381507 3.217537 3.403549 41 C 10.044467 8.770171 6.330984 4.478930 4.432884 42 C 11.302183 9.963472 7.531316 5.462232 5.216757 43 C 11.575030 10.258318 7.914559 5.490131 5.188491 44 C 10.633090 9.412533 7.192624 4.530719 4.353416 45 C 9.284684 8.137836 5.923306 3.275948 3.370552 46 H 8.624824 7.600378 5.570161 2.753218 3.084174 47 H 11.042125 9.865839 7.776666 4.990514 4.786845 48 H 12.616152 11.265893 8.936571 6.481572 6.088546 49 H 12.168332 10.784826 8.326067 6.440373 6.132188 50 H 10.024821 8.760131 6.314673 4.914633 4.921191 31 32 33 34 35 31 C 0.000000 32 C 1.396965 0.000000 33 C 2.414424 1.395906 0.000000 34 C 2.789764 2.419720 1.394472 0.000000 35 H 3.875279 3.400944 2.150695 1.085528 0.000000 36 H 3.401454 2.157089 1.086669 2.149866 2.469823 37 H 2.158363 1.086675 2.157366 3.404601 4.297712 38 H 1.086700 2.158050 3.401299 3.876436 4.961951 39 H 2.153330 3.402957 3.874215 3.400706 4.300282 40 C 4.585446 5.416059 5.303882 4.330948 4.704602 41 C 5.588669 6.584429 6.619254 5.684618 6.083651 42 C 6.165797 7.178206 7.360656 6.595489 7.065111 43 C 5.900553 6.778252 7.011299 6.435256 6.946346 44 C 4.972671 5.661907 5.796949 5.288229 5.786380 45 C 4.230851 4.881854 4.816018 4.092673 4.533509 46 H 3.797047 4.169909 3.928220 3.257339 3.656081 47 H 5.142314 5.646755 5.815462 5.517848 6.021147 48 H 6.660904 7.522176 7.842314 7.374727 7.909672 49 H 7.077010 8.157822 8.394766 7.624065 8.096273 50 H 6.171135 7.215941 7.216998 6.187334 6.530177 36 37 38 39 40 36 H 0.000000 37 H 2.487830 0.000000 38 H 4.302676 2.488942 0.000000 39 H 4.960864 4.300836 2.475208 0.000000 40 C 6.224902 6.395530 5.110022 3.054765 0.000000 41 C 7.576111 7.522599 5.916504 3.798741 1.408075 42 C 8.297735 8.008924 6.331654 4.571720 2.435132 43 C 7.873480 7.502513 6.039932 4.737625 2.819071 44 C 6.594343 6.383549 5.263931 4.175161 2.435524 45 C 5.654863 5.755961 4.751353 3.307779 1.408287 46 H 4.681010 5.041329 4.487235 3.375938 2.159319 47 H 6.499374 6.230719 5.398719 4.780267 3.415777 48 H 8.671167 8.151764 6.686605 5.633671 3.905884 49 H 9.351103 8.970624 7.152117 5.384228 3.415114 50 H 8.192014 8.190809 6.494525 4.190189 2.157994 41 42 43 44 45 41 C 0.000000 42 C 1.394028 0.000000 43 C 2.420725 1.395508 0.000000 44 C 2.789075 2.412454 1.397242 0.000000 45 C 2.417319 2.786718 2.419282 1.392153 0.000000 46 H 3.402445 3.871562 3.399797 2.147633 1.084986 47 H 3.875956 3.399891 2.158326 1.086943 2.147829 48 H 3.405934 2.158203 1.086814 2.159249 3.404264 49 H 2.148575 1.086870 2.156432 3.399959 3.873570 50 H 1.083673 2.149955 3.400465 3.872684 3.401288 46 47 48 49 50 46 H 0.000000 47 H 2.466291 0.000000 48 H 4.296615 2.489957 0.000000 49 H 4.958397 4.301902 2.488553 0.000000 50 H 4.301023 4.959529 4.297905 2.468787 0.000000 Stoichiometry C29H20O Framework group C2[C2(CO),X(C28H20)] Deg. of freedom 72 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468444 -1.125880 1.037004 2 6 0 0.296080 -0.700679 -0.242641 3 6 0 -0.296080 0.700679 -0.242641 4 6 0 -0.468444 1.125880 1.037004 5 6 0 0.000000 0.000000 1.931689 6 8 0 0.000000 0.000000 3.148441 7 6 0 -0.900116 2.424932 1.573126 8 6 0 -1.670504 2.486834 2.750133 9 6 0 -2.073478 3.714626 3.273061 10 6 0 -1.710487 4.904777 2.641222 11 6 0 -0.934009 4.858459 1.480523 12 6 0 -0.531560 3.634519 0.953176 13 1 0 0.084997 3.610204 0.060730 14 1 0 -0.633850 5.779632 0.987786 15 1 0 -2.023780 5.860912 3.052096 16 1 0 -2.672270 3.739424 4.179769 17 1 0 -1.948062 1.568417 3.253938 18 6 0 -0.626622 1.440838 -1.477989 19 6 0 0.320938 1.613665 -2.502163 20 6 0 -0.000000 2.332768 -3.653007 21 6 0 -1.276967 2.873980 -3.811113 22 6 0 -2.231391 2.698054 -2.806306 23 6 0 -1.908765 1.993174 -1.648730 24 1 0 -2.650224 1.862152 -0.866544 25 1 0 -3.229320 3.112112 -2.922974 26 1 0 -1.527974 3.427236 -4.712094 27 1 0 0.748816 2.465186 -4.429274 28 1 0 1.314898 1.191949 -2.390048 29 6 0 0.626622 -1.440838 -1.477989 30 6 0 1.908765 -1.993174 -1.648730 31 6 0 2.231391 -2.698054 -2.806306 32 6 0 1.276967 -2.873980 -3.811113 33 6 0 -0.000000 -2.332768 -3.653007 34 6 0 -0.320938 -1.613665 -2.502163 35 1 0 -1.314898 -1.191949 -2.390048 36 1 0 -0.748816 -2.465186 -4.429274 37 1 0 1.527974 -3.427236 -4.712094 38 1 0 3.229320 -3.112112 -2.922974 39 1 0 2.650224 -1.862152 -0.866544 40 6 0 0.900116 -2.424932 1.573126 41 6 0 1.670504 -2.486834 2.750133 42 6 0 2.073478 -3.714626 3.273061 43 6 0 1.710487 -4.904777 2.641222 44 6 0 0.934009 -4.858459 1.480523 45 6 0 0.531560 -3.634519 0.953176 46 1 0 -0.084997 -3.610204 0.060730 47 1 0 0.633850 -5.779632 0.987786 48 1 0 2.023780 -5.860912 3.052096 49 1 0 2.672270 -3.739424 4.179769 50 1 0 1.948062 -1.568417 3.253938 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2043031 0.1356786 0.0867310 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 19 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 20 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 21 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 22 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 23 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 26 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 27 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 28 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 29 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 30 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 31 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 32 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 33 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 34 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 35 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 36 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 37 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 38 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 39 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 40 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 41 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 42 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 43 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 44 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 45 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 46 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 47 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 48 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 49 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 50 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 242 symmetry adapted cartesian basis functions of B symmetry. There are 248 symmetry adapted basis functions of A symmetry. There are 242 symmetry adapted basis functions of B symmetry. 490 basis functions, 920 primitive gaussians, 490 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2607.9110808797 Hartrees. NAtoms= 50 NActive= 50 NUniq= 26 SFac= 3.70D+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= 490 RedAO= T EigKep= 3.55D-04 NBF= 248 242 NBsUse= 490 1.00D-06 EigRej= -1.00D+00 NBFU= 248 242 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) The electronic state of the initial guess is 1-A. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1192.33855918 A.U. after 16 cycles NFock= 16 Conv=0.29D-08 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15091 -10.27637 -10.21765 -10.21743 -10.20740 Alpha occ. eigenvalues -- -10.20739 -10.19814 -10.19813 -10.19773 -10.19773 Alpha occ. eigenvalues -- -10.19709 -10.19709 -10.19694 -10.19693 -10.19629 Alpha occ. eigenvalues -- -10.19629 -10.19592 -10.19592 -10.19554 -10.19554 Alpha occ. eigenvalues -- -10.18616 -10.18616 -10.18535 -10.18535 -10.18480 Alpha occ. eigenvalues -- -10.18480 -10.18404 -10.18404 -10.18277 -10.18277 Alpha occ. eigenvalues -- -1.04556 -0.88611 -0.86083 -0.85422 -0.85015 Alpha occ. eigenvalues -- -0.83944 -0.78529 -0.76716 -0.75427 -0.75025 Alpha occ. eigenvalues -- -0.74925 -0.74242 -0.73826 -0.73811 -0.69399 Alpha occ. eigenvalues -- -0.66604 -0.62567 -0.61503 -0.60878 -0.60845 Alpha occ. eigenvalues -- -0.59891 -0.59809 -0.58336 -0.58212 -0.54505 Alpha occ. eigenvalues -- -0.53454 -0.52409 -0.51237 -0.49423 -0.49275 Alpha occ. eigenvalues -- -0.47771 -0.46426 -0.45884 -0.45777 -0.45553 Alpha occ. eigenvalues -- -0.44819 -0.44422 -0.43932 -0.43317 -0.42622 Alpha occ. eigenvalues -- -0.42526 -0.41833 -0.41711 -0.41628 -0.41139 Alpha occ. eigenvalues -- -0.40941 -0.40102 -0.39862 -0.37378 -0.36965 Alpha occ. eigenvalues -- -0.36234 -0.36117 -0.35375 -0.35278 -0.35128 Alpha occ. eigenvalues -- -0.34919 -0.34453 -0.33929 -0.33842 -0.33495 Alpha occ. eigenvalues -- -0.31919 -0.28078 -0.26958 -0.26030 -0.25633 Alpha occ. eigenvalues -- -0.25188 -0.24543 -0.24308 -0.23991 -0.23217 Alpha occ. eigenvalues -- -0.19909 Alpha virt. eigenvalues -- -0.09904 -0.02381 -0.01231 -0.00701 -0.00239 Alpha virt. eigenvalues -- 0.00051 0.00407 0.00935 0.01011 0.08028 Alpha virt. eigenvalues -- 0.08970 0.09128 0.09965 0.10220 0.10349 Alpha virt. eigenvalues -- 0.13882 0.14064 0.14479 0.14921 0.15018 Alpha virt. eigenvalues -- 0.15164 0.15506 0.15755 0.16260 0.16628 Alpha virt. eigenvalues -- 0.16712 0.17077 0.17995 0.18244 0.18477 Alpha virt. eigenvalues -- 0.18550 0.18963 0.19138 0.19973 0.20570 Alpha virt. eigenvalues -- 0.22162 0.23537 0.25193 0.25992 0.27918 Alpha virt. eigenvalues -- 0.28494 0.29096 0.29368 0.29961 0.30016 Alpha virt. eigenvalues -- 0.30364 0.31017 0.31132 0.31725 0.31768 Alpha virt. eigenvalues -- 0.32198 0.33613 0.34748 0.35085 0.35823 Alpha virt. eigenvalues -- 0.36580 0.38278 0.39522 0.42398 0.44252 Alpha virt. eigenvalues -- 0.44916 0.47711 0.47857 0.48261 0.48708 Alpha virt. eigenvalues -- 0.49826 0.50347 0.50738 0.52396 0.52720 Alpha virt. eigenvalues -- 0.53265 0.53635 0.53859 0.54211 0.54282 Alpha virt. eigenvalues -- 0.54763 0.56008 0.56122 0.56415 0.56526 Alpha virt. eigenvalues -- 0.56990 0.57273 0.57922 0.58187 0.58397 Alpha virt. eigenvalues -- 0.58798 0.59117 0.59358 0.59545 0.59747 Alpha virt. eigenvalues -- 0.60107 0.60122 0.60514 0.61004 0.61113 Alpha virt. eigenvalues -- 0.61175 0.61445 0.61738 0.61852 0.62141 Alpha virt. eigenvalues -- 0.62494 0.62581 0.62817 0.62992 0.63429 Alpha virt. eigenvalues -- 0.63623 0.64244 0.64828 0.64960 0.67100 Alpha virt. eigenvalues -- 0.67564 0.68268 0.68558 0.68793 0.68963 Alpha virt. eigenvalues -- 0.69038 0.71458 0.73569 0.75229 0.76953 Alpha virt. eigenvalues -- 0.77250 0.77939 0.80079 0.80278 0.81583 Alpha virt. eigenvalues -- 0.82216 0.82444 0.83234 0.83466 0.83654 Alpha virt. eigenvalues -- 0.83862 0.84076 0.84385 0.84417 0.84963 Alpha virt. eigenvalues -- 0.85477 0.85597 0.85624 0.86504 0.87042 Alpha virt. eigenvalues -- 0.89328 0.89636 0.89977 0.90244 0.90676 Alpha virt. eigenvalues -- 0.90961 0.91840 0.91941 0.92669 0.94797 Alpha virt. eigenvalues -- 0.94931 0.95466 0.95940 0.96355 0.96766 Alpha virt. eigenvalues -- 0.97509 0.98225 0.98780 0.99462 1.00239 Alpha virt. eigenvalues -- 1.00587 1.01345 1.02136 1.02243 1.03534 Alpha virt. eigenvalues -- 1.03833 1.05082 1.05232 1.09164 1.10136 Alpha virt. eigenvalues -- 1.10265 1.11622 1.12730 1.13488 1.13791 Alpha virt. eigenvalues -- 1.14213 1.14882 1.15317 1.16350 1.17571 Alpha virt. eigenvalues -- 1.18053 1.18345 1.19197 1.20294 1.21986 Alpha virt. eigenvalues -- 1.22306 1.24439 1.25547 1.25771 1.26263 Alpha virt. eigenvalues -- 1.26646 1.27306 1.27941 1.33287 1.33954 Alpha virt. eigenvalues -- 1.35167 1.35479 1.38183 1.39198 1.40314 Alpha virt. eigenvalues -- 1.41355 1.41855 1.43005 1.43861 1.44187 Alpha virt. eigenvalues -- 1.44656 1.45243 1.45406 1.45879 1.46282 Alpha virt. eigenvalues -- 1.47050 1.47925 1.48200 1.48711 1.49141 Alpha virt. eigenvalues -- 1.49643 1.49900 1.50021 1.50167 1.50820 Alpha virt. eigenvalues -- 1.51078 1.51794 1.52069 1.52087 1.54358 Alpha virt. eigenvalues -- 1.57885 1.60855 1.65074 1.66346 1.68402 Alpha virt. eigenvalues -- 1.71003 1.72477 1.73552 1.75720 1.75766 Alpha virt. eigenvalues -- 1.79564 1.79999 1.80680 1.81250 1.81488 Alpha virt. eigenvalues -- 1.82203 1.82748 1.83390 1.83553 1.85772 Alpha virt. eigenvalues -- 1.86562 1.89246 1.89583 1.90506 1.91860 Alpha virt. eigenvalues -- 1.92180 1.92724 1.93168 1.93171 1.93958 Alpha virt. eigenvalues -- 1.94655 1.96391 1.97505 1.98086 1.98800 Alpha virt. eigenvalues -- 1.98932 1.99171 2.01871 2.04159 2.04161 Alpha virt. eigenvalues -- 2.04201 2.06298 2.06487 2.06738 2.07346 Alpha virt. eigenvalues -- 2.09542 2.10067 2.13544 2.13919 2.13923 Alpha virt. eigenvalues -- 2.14305 2.14872 2.14973 2.15550 2.15552 Alpha virt. eigenvalues -- 2.16232 2.16321 2.17396 2.17405 2.19141 Alpha virt. eigenvalues -- 2.20394 2.21869 2.22189 2.25290 2.25421 Alpha virt. eigenvalues -- 2.27380 2.29024 2.30167 2.30351 2.30418 Alpha virt. eigenvalues -- 2.31187 2.31478 2.31852 2.32169 2.32764 Alpha virt. eigenvalues -- 2.36348 2.36439 2.37400 2.38699 2.38712 Alpha virt. eigenvalues -- 2.41775 2.43447 2.44315 2.46831 2.50861 Alpha virt. eigenvalues -- 2.52301 2.55738 2.58405 2.58597 2.59121 Alpha virt. eigenvalues -- 2.59148 2.60161 2.60916 2.61495 2.63708 Alpha virt. eigenvalues -- 2.64306 2.64971 2.65148 2.65766 2.67020 Alpha virt. eigenvalues -- 2.68071 2.68878 2.71480 2.71839 2.72836 Alpha virt. eigenvalues -- 2.73691 2.73879 2.74563 2.74984 2.75684 Alpha virt. eigenvalues -- 2.76439 2.76952 2.77399 2.77920 2.80413 Alpha virt. eigenvalues -- 2.80696 2.82853 2.85316 2.86525 2.88956 Alpha virt. eigenvalues -- 2.91183 2.91310 2.98939 3.00367 3.05998 Alpha virt. eigenvalues -- 3.10285 3.15235 3.16181 3.20059 3.34490 Alpha virt. eigenvalues -- 3.39731 3.40913 3.43854 3.45231 3.98588 Alpha virt. eigenvalues -- 4.08672 4.09044 4.09224 4.09636 4.09957 Alpha virt. eigenvalues -- 4.11950 4.12742 4.13755 4.13969 4.15139 Alpha virt. eigenvalues -- 4.17294 4.17906 4.21023 4.23411 4.30440 Alpha virt. eigenvalues -- 4.33254 4.33778 4.35266 4.35859 4.38520 Alpha virt. eigenvalues -- 4.39393 4.41523 4.51021 4.59676 4.66908 Alpha virt. eigenvalues -- 4.69615 4.69748 4.82041 4.84254 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15091 -10.27637 -10.21765 -10.21743 -10.20740 1 1 C 1S 0.00001 0.00135 0.01265 0.01291 0.00043 2 2S 0.00006 -0.00035 0.00012 0.00025 -0.00004 3 2PX -0.00002 0.00009 0.00007 0.00009 0.00001 4 2PY 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-0.000146 0.000001 -0.000000 0.000000 7 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 8 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 9 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 12 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 14 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 16 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 C 0.000000 -0.000000 0.000002 0.000000 0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000001 0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 22 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 24 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 25 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 26 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 27 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 29 C 0.000002 -0.000008 -0.000716 0.005639 -0.000001 -0.000000 30 C 0.000007 -0.000065 0.000764 -0.000820 0.000010 0.000000 31 C 0.000001 -0.000074 -0.000088 -0.000514 0.000003 0.000000 32 C -0.000000 -0.000003 0.000052 0.000018 -0.000001 -0.000000 33 C 0.000000 0.000003 -0.000073 0.000345 -0.000000 0.000000 34 C 0.000000 -0.000004 -0.001576 0.002852 -0.000001 0.000000 35 H 0.000000 0.000001 -0.000003 0.000063 -0.000000 -0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000000 -0.000000 0.000000 37 H -0.000000 -0.000000 0.000000 -0.000001 0.000000 -0.000000 38 H -0.000000 0.000002 0.000008 -0.000001 -0.000000 0.000000 39 H -0.000002 -0.000159 -0.000071 0.000072 -0.000001 -0.000000 40 C -0.033493 -0.013301 0.531082 -0.041041 0.003478 0.000495 41 C -0.035726 -0.044630 -0.062399 0.005923 0.000793 0.004815 42 C 0.545619 -0.025224 -0.045141 0.000272 0.004590 -0.043304 43 C 4.859585 0.544515 -0.037340 0.004768 -0.043612 0.358680 44 C 0.544515 4.879361 0.517364 -0.043336 0.356591 -0.043791 45 C -0.037340 0.517364 4.988799 0.351597 -0.038543 0.004975 46 H 0.004768 -0.043336 0.351597 0.588834 -0.005554 -0.000172 47 H -0.043612 0.356591 -0.038543 -0.005554 0.599162 -0.005557 48 H 0.358680 -0.043791 0.004975 -0.000172 -0.005557 0.601376 49 H -0.044075 0.004629 0.000780 0.000016 -0.000188 -0.005575 50 H 0.004741 0.000255 0.005984 -0.000159 0.000016 -0.000164 49 50 1 C -0.000184 -0.011814 2 C 0.000001 -0.000125 3 C -0.000000 0.000005 4 C 0.000000 0.000095 5 C -0.000005 0.003040 6 O -0.000005 0.009257 7 C 0.000000 0.000001 8 C -0.000000 0.000000 9 C -0.000000 -0.000000 10 C 0.000000 0.000000 11 C 0.000000 -0.000000 12 C -0.000000 -0.000000 13 H 0.000000 -0.000000 14 H -0.000000 0.000000 15 H 0.000000 -0.000000 16 H 0.000000 -0.000000 17 H -0.000000 0.000000 18 C 0.000000 0.000001 19 C 0.000000 -0.000000 20 C 0.000000 -0.000000 21 C 0.000000 0.000000 22 C 0.000000 0.000000 23 C -0.000000 -0.000000 24 H -0.000000 0.000000 25 H -0.000000 -0.000000 26 H 0.000000 0.000000 27 H -0.000000 -0.000000 28 H -0.000000 -0.000000 29 C 0.000000 -0.000000 30 C -0.000000 -0.000005 31 C -0.000000 -0.000000 32 C 0.000000 0.000000 33 C -0.000000 -0.000000 34 C -0.000000 0.000000 35 H 0.000000 -0.000000 36 H -0.000000 0.000000 37 H 0.000000 -0.000000 38 H 0.000000 -0.000000 39 H -0.000000 0.000013 40 C 0.003441 -0.038463 41 C -0.038523 0.354222 42 C 0.357951 -0.042836 43 C -0.044075 0.004741 44 C 0.004629 0.000255 45 C 0.000780 0.005984 46 H 0.000016 -0.000159 47 H -0.000188 0.000016 48 H -0.005575 -0.000164 49 H 0.596639 -0.005505 50 H -0.005505 0.571940 Mulliken charges: 1 1 C -0.042092 2 C -0.015491 3 C -0.015491 4 C -0.042092 5 C 0.360148 6 O -0.454955 7 C 0.103454 8 C -0.160071 9 C -0.138801 10 C -0.124454 11 C -0.139364 12 C -0.160049 13 H 0.139990 14 H 0.129038 15 H 0.128219 16 H 0.130602 17 H 0.149500 18 C 0.050479 19 C -0.151920 20 C -0.136129 21 C -0.124076 22 C -0.136584 23 C -0.148895 24 H 0.146340 25 H 0.135682 26 H 0.133398 27 H 0.135071 28 H 0.143556 29 C 0.050479 30 C -0.148895 31 C -0.136584 32 C -0.124076 33 C -0.136129 34 C -0.151920 35 H 0.143556 36 H 0.135071 37 H 0.133398 38 H 0.135682 39 H 0.146340 40 C 0.103454 41 C -0.160071 42 C -0.138801 43 C -0.124454 44 C -0.139364 45 C -0.160049 46 H 0.139990 47 H 0.129038 48 H 0.128219 49 H 0.130602 50 H 0.149500 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042092 2 C -0.015491 3 C -0.015491 4 C -0.042092 5 C 0.360148 6 O -0.454955 7 C 0.103454 8 C -0.010571 9 C -0.008199 10 C 0.003765 11 C -0.010326 12 C -0.020059 18 C 0.050479 19 C -0.008364 20 C -0.001057 21 C 0.009321 22 C -0.000903 23 C -0.002554 29 C 0.050479 30 C -0.002554 31 C -0.000903 32 C 0.009321 33 C -0.001057 34 C -0.008364 40 C 0.103454 41 C -0.010571 42 C -0.008199 43 C 0.003765 44 C -0.010326 45 C -0.020059 Electronic spatial extent (au): = 12025.1881 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.6801 Tot= 3.6801 Quadrupole moment (field-independent basis, Debye-Ang): XX= -162.1250 YY= -156.9538 ZZ= -164.3884 XY= -6.4142 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9693 YY= 4.2019 ZZ= -3.2327 XY= -6.4142 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -55.0200 XYY= -0.0000 XXY= 0.0000 XXZ= 2.2152 XZZ= -0.0000 YZZ= -0.0000 YYZ= 1.2678 XYZ= -12.9400 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1862.9741 YYYY= -7937.9466 ZZZZ= -6013.8275 XXXY= 1487.7281 XXXZ= -0.0000 YYYX= 1352.8511 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -1686.0890 XXZZ= -1225.9880 YYZZ= -2220.8025 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 335.9871 N-N= 2.607911080880D+03 E-N=-7.979731694525D+03 KE= 1.180785710413D+03 Symmetry A KE= 6.377031495340D+02 Symmetry B KE= 5.430825608794D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.150913 29.024424 2 O -10.276375 15.887186 3 O -10.217652 15.878833 4 O -10.217427 15.885282 5 O -10.207396 15.882170 6 O -10.207394 15.882081 7 O -10.198136 15.878993 8 O -10.198134 15.878667 9 O -10.197735 15.882987 10 O -10.197729 15.883536 11 O -10.197095 15.875174 12 O -10.197092 15.874630 13 O -10.196937 15.880055 14 O -10.196929 15.878508 15 O -10.196293 15.877448 16 O -10.196293 15.877283 17 O -10.195922 15.885230 18 O -10.195920 15.884873 19 O -10.195544 15.887028 20 O -10.195544 15.886881 21 O -10.186162 15.876409 22 O -10.186162 15.876404 23 O -10.185350 15.876510 24 O -10.185350 15.876503 25 O -10.184796 15.887169 26 O -10.184796 15.887167 27 O -10.184044 15.879583 28 O -10.184044 15.879560 29 O -10.182770 15.883010 30 O -10.182770 15.882977 31 O -1.045556 2.667468 32 O -0.886115 1.498045 33 O -0.860827 1.491566 34 O -0.854217 1.507031 35 O -0.850145 1.493123 36 O -0.839435 1.499381 37 O -0.785290 1.576235 38 O -0.767165 1.592968 39 O -0.754269 1.630285 40 O -0.750245 1.599190 41 O -0.749245 1.606798 42 O -0.742420 1.594549 43 O -0.738259 1.601965 44 O -0.738114 1.603347 45 O -0.693986 1.706497 46 O -0.666044 1.658448 47 O -0.625672 1.533941 48 O -0.615031 1.450824 49 O -0.608784 1.482661 50 O -0.608447 1.454281 51 O -0.598914 1.445978 52 O -0.598091 1.463012 53 O -0.583363 1.543158 54 O -0.582124 1.600437 55 O -0.545048 1.245950 56 O -0.534545 1.199410 57 O -0.524087 1.276760 58 O -0.512371 1.083891 59 O -0.494230 1.243723 60 O -0.492755 1.359918 61 O -0.477708 1.442716 62 O -0.464256 1.378241 63 O -0.458837 1.415039 64 O -0.457767 1.355059 65 O -0.455525 1.390172 66 O -0.448188 1.450168 67 O -0.444223 1.598423 68 O -0.439318 1.384800 69 O -0.433167 1.331232 70 O -0.426220 1.223837 71 O -0.425259 1.230396 72 O -0.418334 1.407987 73 O -0.417106 1.287057 74 O -0.416281 1.391387 75 O -0.411389 1.391756 76 O -0.409409 1.603096 77 O -0.401024 1.461765 78 O -0.398615 1.441555 79 O -0.373779 1.053594 80 O -0.369649 1.036510 81 O -0.362343 1.031365 82 O -0.361169 1.254631 83 O -0.353748 1.446939 84 O -0.352778 1.344923 85 O -0.351283 1.397045 86 O -0.349190 1.400103 87 O -0.344528 1.463417 88 O -0.339293 1.450353 89 O -0.338425 1.423086 90 O -0.334952 1.407312 91 O -0.319194 1.394264 92 O -0.280778 1.139619 93 O -0.269579 1.476726 94 O -0.260302 1.110894 95 O -0.256332 1.170933 96 O -0.251876 1.305527 97 O -0.245425 1.317934 98 O -0.243080 1.140016 99 O -0.239907 1.625927 100 O -0.232172 1.226175 101 O -0.199087 1.303475 102 V -0.099041 1.590956 103 V -0.023808 1.402193 104 V -0.012313 1.317107 105 V -0.007008 1.408852 106 V -0.002393 1.429618 107 V 0.000514 1.481906 108 V 0.004072 1.418655 109 V 0.009352 1.398167 110 V 0.010105 1.394967 111 V 0.080281 1.629677 112 V 0.089700 0.991423 113 V 0.091275 1.186264 114 V 0.099653 1.577707 115 V 0.102205 0.988715 116 V 0.103490 0.975704 117 V 0.138823 0.990177 118 V 0.140639 0.996597 119 V 0.144792 1.636282 120 V 0.149211 1.064747 121 V 0.150179 1.046687 122 V 0.151635 1.002748 123 V 0.155059 1.636640 124 V 0.157550 1.125521 125 V 0.162600 1.383780 126 V 0.166281 1.258732 127 V 0.167123 1.439639 128 V 0.170766 1.509414 129 V 0.179949 1.173818 130 V 0.182437 1.171453 131 V 0.184768 1.270664 132 V 0.185499 1.260746 133 V 0.189626 1.186328 134 V 0.191379 1.180214 135 V 0.199734 1.309465 136 V 0.205702 1.326736 137 V 0.221621 2.071326 138 V 0.235371 2.111463 139 V 0.251925 2.173355 140 V 0.259918 1.958795 141 V 0.279183 1.760184 142 V 0.284939 1.824025 143 V 0.290958 1.834600 144 V 0.293675 1.600955 145 V 0.299606 1.492330 146 V 0.300160 1.564064 147 V 0.303639 1.633092 148 V 0.310174 1.508709 149 V 0.311320 1.509269 150 V 0.317246 1.655522 151 V 0.317680 1.660953 152 V 0.321976 1.808988 153 V 0.336133 1.852229 154 V 0.347477 2.343683 155 V 0.350845 1.878600 156 V 0.358229 1.872646 157 V 0.365800 1.819131 158 V 0.382775 2.313956 159 V 0.395218 1.983427 160 V 0.423982 1.839336 161 V 0.442521 1.634453 162 V 0.449160 1.726257 163 V 0.477107 2.038686 164 V 0.478568 1.832617 165 V 0.482611 1.956612 166 V 0.487084 2.053313 167 V 0.498256 2.137174 168 V 0.503465 1.991050 169 V 0.507382 1.898188 170 V 0.523955 2.184968 171 V 0.527195 2.344281 172 V 0.532654 2.135937 173 V 0.536347 2.365627 174 V 0.538589 2.363768 175 V 0.542106 2.374356 176 V 0.542825 2.079125 177 V 0.547625 1.981726 178 V 0.560078 2.263984 179 V 0.561225 2.154397 180 V 0.564150 2.017668 181 V 0.565256 2.095945 182 V 0.569897 2.221582 183 V 0.572732 2.237382 184 V 0.579217 2.334132 185 V 0.581872 2.242436 186 V 0.583971 2.316565 187 V 0.587981 2.254038 188 V 0.591171 2.131219 189 V 0.593583 2.262775 190 V 0.595452 2.143923 191 V 0.597473 2.088254 192 V 0.601065 1.882811 193 V 0.601224 2.211945 194 V 0.605140 2.146408 195 V 0.610040 2.124400 196 V 0.611135 2.171608 197 V 0.611752 2.147515 198 V 0.614453 2.125426 199 V 0.617379 2.082017 200 V 0.618520 2.018790 201 V 0.621412 2.169482 202 V 0.624940 2.046977 203 V 0.625813 2.277286 204 V 0.628174 2.092196 205 V 0.629924 2.291750 206 V 0.634292 2.235245 207 V 0.636233 2.274767 208 V 0.642443 2.218006 209 V 0.648277 2.221097 210 V 0.649601 2.223381 211 V 0.671002 2.291481 212 V 0.675637 2.238846 213 V 0.682675 2.271230 214 V 0.685577 2.345316 215 V 0.687935 2.255789 216 V 0.689631 2.256851 217 V 0.690375 2.782043 218 V 0.714582 2.367594 219 V 0.735693 2.353567 220 V 0.752287 2.315443 221 V 0.769532 2.468261 222 V 0.772497 2.545645 223 V 0.779386 2.590688 224 V 0.800791 2.358405 225 V 0.802781 2.409067 226 V 0.815833 2.617628 227 V 0.822161 2.569808 228 V 0.824444 2.641352 229 V 0.832344 2.773553 230 V 0.834663 2.726391 231 V 0.836537 2.738982 232 V 0.838622 2.802826 233 V 0.840760 2.727723 234 V 0.843851 2.625192 235 V 0.844174 2.765602 236 V 0.849634 2.645926 237 V 0.854768 2.563046 238 V 0.855971 2.578223 239 V 0.856241 2.550540 240 V 0.865040 2.394597 241 V 0.870421 2.526392 242 V 0.893284 2.443401 243 V 0.896364 2.556373 244 V 0.899772 2.570822 245 V 0.902443 2.619892 246 V 0.906758 2.621100 247 V 0.909613 2.655524 248 V 0.918403 2.561850 249 V 0.919412 2.557187 250 V 0.926689 2.569263 251 V 0.947972 2.596724 252 V 0.949312 2.558621 253 V 0.954657 2.565060 254 V 0.959401 2.610107 255 V 0.963552 2.395754 256 V 0.967655 2.370865 257 V 0.975089 2.362096 258 V 0.982251 2.495298 259 V 0.987800 2.528931 260 V 0.994622 2.383771 261 V 1.002387 2.412122 262 V 1.005873 2.455998 263 V 1.013453 2.418575 264 V 1.021359 2.535813 265 V 1.022431 2.649866 266 V 1.035336 2.453648 267 V 1.038327 2.403712 268 V 1.050821 2.336233 269 V 1.052322 2.957512 270 V 1.091639 2.217933 271 V 1.101361 2.542539 272 V 1.102654 2.209038 273 V 1.116217 2.417042 274 V 1.127302 2.323168 275 V 1.134883 2.410562 276 V 1.137909 2.376061 277 V 1.142133 2.294596 278 V 1.148824 2.410095 279 V 1.153172 2.377535 280 V 1.163499 2.546830 281 V 1.175708 2.398143 282 V 1.180526 2.424585 283 V 1.183452 2.686506 284 V 1.191967 2.516979 285 V 1.202939 2.576227 286 V 1.219857 2.499658 287 V 1.223059 2.511223 288 V 1.244390 2.463449 289 V 1.255468 2.527767 290 V 1.257714 2.415097 291 V 1.262632 2.439120 292 V 1.266465 2.656653 293 V 1.273062 2.620311 294 V 1.279408 2.572176 295 V 1.332871 2.588238 296 V 1.339544 2.601303 297 V 1.351672 2.636912 298 V 1.354787 2.562868 299 V 1.381831 2.676011 300 V 1.391978 2.734061 301 V 1.403139 2.572575 302 V 1.413547 2.535802 303 V 1.418550 2.558889 304 V 1.430053 2.570562 305 V 1.438610 2.608584 306 V 1.441871 2.595604 307 V 1.446559 2.623361 308 V 1.452435 2.627774 309 V 1.454064 2.632112 310 V 1.458789 2.662761 311 V 1.462820 2.665118 312 V 1.470497 2.655235 313 V 1.479254 2.665416 314 V 1.481997 2.663721 315 V 1.487113 2.680379 316 V 1.491406 2.685618 317 V 1.496426 2.666857 318 V 1.499000 2.678076 319 V 1.500208 2.672446 320 V 1.501670 2.679091 321 V 1.508202 2.692540 322 V 1.510777 2.692788 323 V 1.517944 2.706192 324 V 1.520690 2.694297 325 V 1.520866 2.699205 326 V 1.543581 2.871074 327 V 1.578845 2.729108 328 V 1.608553 2.861291 329 V 1.650736 3.028555 330 V 1.663463 2.912409 331 V 1.684019 2.884581 332 V 1.710029 3.007887 333 V 1.724768 2.966637 334 V 1.735521 2.941076 335 V 1.757202 3.156330 336 V 1.757664 2.896915 337 V 1.795640 3.225459 338 V 1.799992 3.165491 339 V 1.806803 3.140253 340 V 1.812501 3.182190 341 V 1.814882 3.244501 342 V 1.822029 3.183534 343 V 1.827483 3.085386 344 V 1.833899 3.202458 345 V 1.835526 3.233389 346 V 1.857722 3.249599 347 V 1.865620 3.065740 348 V 1.892457 3.154969 349 V 1.895834 3.117888 350 V 1.905060 3.274136 351 V 1.918604 3.279009 352 V 1.921800 3.280519 353 V 1.927239 3.302935 354 V 1.931680 3.340381 355 V 1.931708 3.378916 356 V 1.939583 3.253648 357 V 1.946546 3.385425 358 V 1.963907 3.289927 359 V 1.975054 3.435404 360 V 1.980863 3.435163 361 V 1.988002 3.474129 362 V 1.989315 3.457263 363 V 1.991707 3.414395 364 V 2.018710 3.507423 365 V 2.041589 3.536905 366 V 2.041606 3.346331 367 V 2.042008 3.610882 368 V 2.062976 3.532994 369 V 2.064873 3.623840 370 V 2.067385 3.649856 371 V 2.073457 3.545622 372 V 2.095422 3.490600 373 V 2.100672 3.416266 374 V 2.135435 3.577539 375 V 2.139193 3.502192 376 V 2.139229 3.560189 377 V 2.143045 3.478839 378 V 2.148722 3.424891 379 V 2.149734 3.421815 380 V 2.155495 3.390423 381 V 2.155520 3.404271 382 V 2.162318 3.561488 383 V 2.163208 3.528973 384 V 2.173961 3.534809 385 V 2.174055 3.516733 386 V 2.191405 3.539450 387 V 2.203936 3.593002 388 V 2.218686 3.483356 389 V 2.221888 3.519939 390 V 2.252899 3.557849 391 V 2.254207 3.570772 392 V 2.273801 3.532720 393 V 2.290244 3.606886 394 V 2.301666 3.574074 395 V 2.303506 3.622190 396 V 2.304176 3.567840 397 V 2.311866 3.604852 398 V 2.314778 3.572080 399 V 2.318515 3.576637 400 V 2.321693 3.577187 401 V 2.327641 3.649935 402 V 2.363478 3.675204 403 V 2.364392 3.621826 404 V 2.374002 3.683599 405 V 2.386994 3.696475 406 V 2.387121 3.693958 407 V 2.417749 3.922466 408 V 2.434467 3.747338 409 V 2.443153 3.760563 410 V 2.468307 3.764271 411 V 2.508615 3.944087 412 V 2.523008 3.997761 413 V 2.557383 4.159017 414 V 2.584046 4.048266 415 V 2.585972 4.171399 416 V 2.591205 4.008755 417 V 2.591482 4.105918 418 V 2.601614 4.054606 419 V 2.609164 4.026240 420 V 2.614946 4.133602 421 V 2.637084 3.942823 422 V 2.643062 3.963478 423 V 2.649708 3.935401 424 V 2.651482 4.248575 425 V 2.657664 3.995351 426 V 2.670200 4.493301 427 V 2.680711 4.431429 428 V 2.688777 4.454039 429 V 2.714797 4.394588 430 V 2.718387 4.388027 431 V 2.728364 4.438586 432 V 2.736912 4.517999 433 V 2.738786 4.473312 434 V 2.745631 4.529050 435 V 2.749838 4.503783 436 V 2.756845 4.546784 437 V 2.764394 4.450369 438 V 2.769520 4.472790 439 V 2.773988 4.266108 440 V 2.779200 4.548679 441 V 2.804127 4.453143 442 V 2.806962 4.522499 443 V 2.828533 4.390880 444 V 2.853165 4.472962 445 V 2.865250 4.515005 446 V 2.889563 4.458539 447 V 2.911833 4.624184 448 V 2.913096 4.786594 449 V 2.989395 4.974603 450 V 3.003666 4.808189 451 V 3.059977 4.962365 452 V 3.102847 4.941774 453 V 3.152350 5.115773 454 V 3.161809 5.142578 455 V 3.200590 5.064817 456 V 3.344901 5.172375 457 V 3.397310 5.261821 458 V 3.409128 5.248606 459 V 3.438539 5.293405 460 V 3.452315 5.291768 461 V 3.985884 10.019975 462 V 4.086722 10.186491 463 V 4.090439 10.212493 464 V 4.092243 10.193256 465 V 4.096359 10.211024 466 V 4.099573 10.191038 467 V 4.119504 10.188045 468 V 4.127417 10.201566 469 V 4.137549 10.229033 470 V 4.139689 10.261100 471 V 4.151389 10.256277 472 V 4.172940 10.227570 473 V 4.179059 10.203914 474 V 4.210228 10.239858 475 V 4.234113 10.253341 476 V 4.304404 10.118459 477 V 4.332543 10.241385 478 V 4.337776 10.151489 479 V 4.352660 10.206951 480 V 4.358585 10.183286 481 V 4.385205 10.222939 482 V 4.393930 10.167340 483 V 4.415230 10.262648 484 V 4.510211 10.541895 485 V 4.596760 10.319786 486 V 4.669077 10.711099 487 V 4.696150 10.738470 488 V 4.697479 10.401550 489 V 4.820411 10.406721 490 V 4.842536 11.132623 Total kinetic energy from orbitals= 1.180785710413D+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: C29H20O Storage needed: 728340 in NPA, 964385 in NBO ( 104844700 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99881 -10.04393 2 C 1 S Val( 2S) 0.88675 -0.13420 3 C 1 S Ryd( 3S) 0.00125 1.10218 4 C 1 S Ryd( 4S) 0.00007 4.17880 5 C 1 px Val( 2p) 1.03837 -0.09769 6 C 1 px Ryd( 3p) 0.00228 0.79047 7 C 1 py Val( 2p) 1.07647 -0.05060 8 C 1 py Ryd( 3p) 0.00460 1.20111 9 C 1 pz Val( 2p) 1.08550 -0.05212 10 C 1 pz Ryd( 3p) 0.00534 1.05608 11 C 1 dxy Ryd( 3d) 0.00055 2.16819 12 C 1 dxz Ryd( 3d) 0.00057 2.05662 13 C 1 dyz Ryd( 3d) 0.00088 2.47716 14 C 1 dx2y2 Ryd( 3d) 0.00049 2.23444 15 C 1 dz2 Ryd( 3d) 0.00049 2.45239 16 C 2 S Cor( 1S) 1.99890 -10.06194 17 C 2 S Val( 2S) 0.86965 -0.13453 18 C 2 S Ryd( 3S) 0.00074 1.10669 19 C 2 S Ryd( 4S) 0.00006 4.20504 20 C 2 px Val( 2p) 0.97058 -0.10024 21 C 2 px Ryd( 3p) 0.00425 0.81702 22 C 2 py Val( 2p) 1.03316 -0.06064 23 C 2 py Ryd( 3p) 0.00280 0.99248 24 C 2 pz Val( 2p) 1.08773 -0.04724 25 C 2 pz Ryd( 3p) 0.00447 1.17875 26 C 2 dxy Ryd( 3d) 0.00048 2.13904 27 C 2 dxz Ryd( 3d) 0.00078 2.10096 28 C 2 dyz Ryd( 3d) 0.00076 2.38324 29 C 2 dx2y2 Ryd( 3d) 0.00053 2.14170 30 C 2 dz2 Ryd( 3d) 0.00074 2.55143 31 C 3 S Cor( 1S) 1.99890 -10.06194 32 C 3 S Val( 2S) 0.86965 -0.13453 33 C 3 S Ryd( 3S) 0.00074 1.10669 34 C 3 S Ryd( 4S) 0.00006 4.20504 35 C 3 px Val( 2p) 0.97058 -0.10024 36 C 3 px Ryd( 3p) 0.00425 0.81702 37 C 3 py Val( 2p) 1.03316 -0.06064 38 C 3 py Ryd( 3p) 0.00280 0.99248 39 C 3 pz Val( 2p) 1.08773 -0.04724 40 C 3 pz Ryd( 3p) 0.00447 1.17875 41 C 3 dxy Ryd( 3d) 0.00048 2.13904 42 C 3 dxz Ryd( 3d) 0.00078 2.10096 43 C 3 dyz Ryd( 3d) 0.00076 2.38324 44 C 3 dx2y2 Ryd( 3d) 0.00053 2.14170 45 C 3 dz2 Ryd( 3d) 0.00074 2.55143 46 C 4 S Cor( 1S) 1.99881 -10.04393 47 C 4 S Val( 2S) 0.88675 -0.13420 48 C 4 S Ryd( 3S) 0.00125 1.10218 49 C 4 S Ryd( 4S) 0.00007 4.17880 50 C 4 px Val( 2p) 1.03837 -0.09769 51 C 4 px Ryd( 3p) 0.00228 0.79047 52 C 4 py Val( 2p) 1.07647 -0.05060 53 C 4 py Ryd( 3p) 0.00460 1.20111 54 C 4 pz Val( 2p) 1.08550 -0.05212 55 C 4 pz Ryd( 3p) 0.00534 1.05608 56 C 4 dxy Ryd( 3d) 0.00055 2.16819 57 C 4 dxz Ryd( 3d) 0.00057 2.05662 58 C 4 dyz Ryd( 3d) 0.00088 2.47716 59 C 4 dx2y2 Ryd( 3d) 0.00049 2.23444 60 C 4 dz2 Ryd( 3d) 0.00049 2.45239 61 C 5 S Cor( 1S) 1.99924 -10.14653 62 C 5 S Val( 2S) 0.84772 -0.16143 63 C 5 S Ryd( 3S) 0.00643 1.34733 64 C 5 S Ryd( 4S) 0.00022 3.72364 65 C 5 px Val( 2p) 0.79090 -0.10269 66 C 5 px Ryd( 3p) 0.00086 0.70296 67 C 5 py Val( 2p) 0.95135 -0.04949 68 C 5 py Ryd( 3p) 0.00340 0.89229 69 C 5 pz Val( 2p) 0.80131 0.01205 70 C 5 pz Ryd( 3p) 0.01933 0.94602 71 C 5 dxy Ryd( 3d) 0.00052 2.09561 72 C 5 dxz Ryd( 3d) 0.00169 2.31981 73 C 5 dyz Ryd( 3d) 0.00254 2.62506 74 C 5 dx2y2 Ryd( 3d) 0.00046 2.05781 75 C 5 dz2 Ryd( 3d) 0.00114 2.65232 76 O 6 S Cor( 1S) 1.99979 -18.87903 77 O 6 S Val( 2S) 1.69050 -0.89294 78 O 6 S Ryd( 3S) 0.00042 2.50033 79 O 6 S Ryd( 4S) 0.00011 3.28257 80 O 6 px Val( 2p) 1.40705 -0.24733 81 O 6 px Ryd( 3p) 0.00090 1.09904 82 O 6 py Val( 2p) 1.78615 -0.25669 83 O 6 py Ryd( 3p) 0.00254 1.18470 84 O 6 pz Val( 2p) 1.60203 -0.30965 85 O 6 pz Ryd( 3p) 0.00026 1.38295 86 O 6 dxy Ryd( 3d) 0.00003 1.84321 87 O 6 dxz Ryd( 3d) 0.00425 1.90281 88 O 6 dyz Ryd( 3d) 0.00415 2.03820 89 O 6 dx2y2 Ryd( 3d) 0.00004 1.82491 90 O 6 dz2 Ryd( 3d) 0.00564 2.57272 91 C 7 S Cor( 1S) 1.99901 -10.04340 92 C 7 S Val( 2S) 0.86974 -0.11971 93 C 7 S Ryd( 3S) 0.00067 1.11439 94 C 7 S Ryd( 4S) 0.00007 4.16899 95 C 7 px Val( 2p) 1.03906 -0.07698 96 C 7 px Ryd( 3p) 0.00174 0.82061 97 C 7 py Val( 2p) 1.07487 -0.03573 98 C 7 py Ryd( 3p) 0.00504 1.18243 99 C 7 pz Val( 2p) 1.07597 -0.05890 100 C 7 pz Ryd( 3p) 0.00494 0.99936 101 C 7 dxy Ryd( 3d) 0.00060 2.15417 102 C 7 dxz Ryd( 3d) 0.00045 2.33384 103 C 7 dyz Ryd( 3d) 0.00064 2.37300 104 C 7 dx2y2 Ryd( 3d) 0.00060 2.34443 105 C 7 dz2 Ryd( 3d) 0.00059 2.19002 106 C 8 S Cor( 1S) 1.99906 -10.03335 107 C 8 S Val( 2S) 0.95301 -0.15008 108 C 8 S Ryd( 3S) 0.00067 1.19576 109 C 8 S Ryd( 4S) 0.00005 4.06980 110 C 8 px Val( 2p) 1.01154 -0.07143 111 C 8 px Ryd( 3p) 0.00222 0.71625 112 C 8 py Val( 2p) 1.16911 -0.04214 113 C 8 py Ryd( 3p) 0.00442 1.07767 114 C 8 pz Val( 2p) 1.05518 -0.04476 115 C 8 pz Ryd( 3p) 0.00309 0.78805 116 C 8 dxy Ryd( 3d) 0.00053 2.04236 117 C 8 dxz Ryd( 3d) 0.00043 2.31802 118 C 8 dyz Ryd( 3d) 0.00069 2.27693 119 C 8 dx2y2 Ryd( 3d) 0.00060 2.24252 120 C 8 dz2 Ryd( 3d) 0.00052 2.11377 121 C 9 S Cor( 1S) 1.99910 -10.03661 122 C 9 S Val( 2S) 0.96061 -0.16022 123 C 9 S Ryd( 3S) 0.00059 1.28413 124 C 9 S Ryd( 4S) 0.00003 3.94847 125 C 9 px Val( 2p) 1.06030 -0.07939 126 C 9 px Ryd( 3p) 0.00203 0.78479 127 C 9 py Val( 2p) 1.06381 -0.02578 128 C 9 py Ryd( 3p) 0.00450 0.70523 129 C 9 pz Val( 2p) 1.13684 -0.06023 130 C 9 pz Ryd( 3p) 0.00384 0.98620 131 C 9 dxy Ryd( 3d) 0.00055 2.09587 132 C 9 dxz Ryd( 3d) 0.00064 2.16101 133 C 9 dyz Ryd( 3d) 0.00060 2.26702 134 C 9 dx2y2 Ryd( 3d) 0.00046 2.31721 135 C 9 dz2 Ryd( 3d) 0.00053 2.01230 136 C 10 S Cor( 1S) 1.99909 -10.03908 137 C 10 S Val( 2S) 0.96343 -0.16356 138 C 10 S Ryd( 3S) 0.00051 1.26949 139 C 10 S Ryd( 4S) 0.00003 3.95431 140 C 10 px Val( 2p) 1.02570 -0.07618 141 C 10 px Ryd( 3p) 0.00191 0.68563 142 C 10 py Val( 2p) 1.16674 -0.04263 143 C 10 py Ryd( 3p) 0.00492 1.03310 144 C 10 pz Val( 2p) 1.06087 -0.05092 145 C 10 pz Ryd( 3p) 0.00337 0.73832 146 C 10 dxy Ryd( 3d) 0.00052 2.00209 147 C 10 dxz Ryd( 3d) 0.00042 2.29901 148 C 10 dyz Ryd( 3d) 0.00066 2.22247 149 C 10 dx2y2 Ryd( 3d) 0.00062 2.20595 150 C 10 dz2 Ryd( 3d) 0.00056 2.09425 151 C 11 S Cor( 1S) 1.99909 -10.03755 152 C 11 S Val( 2S) 0.95985 -0.16108 153 C 11 S Ryd( 3S) 0.00059 1.28409 154 C 11 S Ryd( 4S) 0.00003 3.94590 155 C 11 px Val( 2p) 1.03109 -0.07560 156 C 11 px Ryd( 3p) 0.00193 0.68855 157 C 11 py Val( 2p) 1.15956 -0.04069 158 C 11 py Ryd( 3p) 0.00506 1.00860 159 C 11 pz Val( 2p) 1.07195 -0.05279 160 C 11 pz Ryd( 3p) 0.00340 0.77416 161 C 11 dxy Ryd( 3d) 0.00051 2.02576 162 C 11 dxz Ryd( 3d) 0.00042 2.29492 163 C 11 dyz Ryd( 3d) 0.00072 2.21651 164 C 11 dx2y2 Ryd( 3d) 0.00060 2.22193 165 C 11 dz2 Ryd( 3d) 0.00053 2.08762 166 C 12 S Cor( 1S) 1.99905 -10.03538 167 C 12 S Val( 2S) 0.95113 -0.15185 168 C 12 S Ryd( 3S) 0.00067 1.21213 169 C 12 S Ryd( 4S) 0.00005 4.07952 170 C 12 px Val( 2p) 1.05646 -0.07960 171 C 12 px Ryd( 3p) 0.00200 0.81595 172 C 12 py Val( 2p) 1.05532 -0.02449 173 C 12 py Ryd( 3p) 0.00355 0.77102 174 C 12 pz Val( 2p) 1.13107 -0.06228 175 C 12 pz Ryd( 3p) 0.00364 1.01619 176 C 12 dxy Ryd( 3d) 0.00057 2.11262 177 C 12 dxz Ryd( 3d) 0.00063 2.21605 178 C 12 dyz Ryd( 3d) 0.00058 2.28386 179 C 12 dx2y2 Ryd( 3d) 0.00047 2.33344 180 C 12 dz2 Ryd( 3d) 0.00051 2.04000 181 H 13 S Val( 1S) 0.75722 0.10594 182 H 13 S Ryd( 2S) 0.00100 0.64665 183 H 14 S Val( 1S) 0.76276 0.09966 184 H 14 S Ryd( 2S) 0.00087 0.57033 185 H 15 S Val( 1S) 0.76409 0.09899 186 H 15 S Ryd( 2S) 0.00084 0.56904 187 H 16 S Val( 1S) 0.76194 0.10197 188 H 16 S Ryd( 2S) 0.00085 0.57208 189 H 17 S Val( 1S) 0.74887 0.11711 190 H 17 S Ryd( 2S) 0.00140 0.62221 191 C 18 S Cor( 1S) 1.99900 -10.05147 192 C 18 S Val( 2S) 0.87167 -0.13421 193 C 18 S Ryd( 3S) 0.00081 1.13786 194 C 18 S Ryd( 4S) 0.00007 4.27291 195 C 18 px Val( 2p) 1.09563 -0.06409 196 C 18 px Ryd( 3p) 0.00314 0.95839 197 C 18 py Val( 2p) 1.03674 -0.08983 198 C 18 py Ryd( 3p) 0.00341 0.90079 199 C 18 pz Val( 2p) 1.06556 -0.05868 200 C 18 pz Ryd( 3p) 0.00481 1.10674 201 C 18 dxy Ryd( 3d) 0.00056 2.16756 202 C 18 dxz Ryd( 3d) 0.00075 2.35987 203 C 18 dyz Ryd( 3d) 0.00055 2.31538 204 C 18 dx2y2 Ryd( 3d) 0.00049 2.23237 205 C 18 dz2 Ryd( 3d) 0.00058 2.32333 206 C 19 S Cor( 1S) 1.99903 -10.04685 207 C 19 S Val( 2S) 0.95169 -0.16342 208 C 19 S Ryd( 3S) 0.00066 1.21947 209 C 19 S Ryd( 4S) 0.00005 4.09593 210 C 19 px Val( 2p) 1.16939 -0.06124 211 C 19 px Ryd( 3p) 0.00477 1.05666 212 C 19 py Val( 2p) 1.03256 -0.09091 213 C 19 py Ryd( 3p) 0.00162 0.78888 214 C 19 pz Val( 2p) 1.04235 -0.05094 215 C 19 pz Ryd( 3p) 0.00302 0.72978 216 C 19 dxy Ryd( 3d) 0.00054 2.05928 217 C 19 dxz Ryd( 3d) 0.00056 2.29185 218 C 19 dyz Ryd( 3d) 0.00046 2.24826 219 C 19 dx2y2 Ryd( 3d) 0.00057 2.12033 220 C 19 dz2 Ryd( 3d) 0.00064 2.22914 221 C 20 S Cor( 1S) 1.99909 -10.04853 222 C 20 S Val( 2S) 0.96056 -0.17201 223 C 20 S Ryd( 3S) 0.00059 1.26385 224 C 20 S Ryd( 4S) 0.00003 3.94601 225 C 20 px Val( 2p) 1.12216 -0.05426 226 C 20 px Ryd( 3p) 0.00459 0.89714 227 C 20 py Val( 2p) 1.01725 -0.08582 228 C 20 py Ryd( 3p) 0.00170 0.64742 229 C 20 pz Val( 2p) 1.11752 -0.05993 230 C 20 pz Ryd( 3p) 0.00421 0.89723 231 C 20 dxy Ryd( 3d) 0.00043 2.10749 232 C 20 dxz Ryd( 3d) 0.00085 2.23273 233 C 20 dyz Ryd( 3d) 0.00042 2.17708 234 C 20 dx2y2 Ryd( 3d) 0.00055 2.15490 235 C 20 dz2 Ryd( 3d) 0.00053 2.12593 236 C 21 S Cor( 1S) 1.99910 -10.05006 237 C 21 S Val( 2S) 0.96419 -0.17458 238 C 21 S Ryd( 3S) 0.00052 1.25456 239 C 21 S Ryd( 4S) 0.00003 3.94854 240 C 21 px Val( 2p) 1.06296 -0.04527 241 C 21 px Ryd( 3p) 0.00410 0.70485 242 C 21 py Val( 2p) 1.04582 -0.09175 243 C 21 py Ryd( 3p) 0.00192 0.75074 244 C 21 pz Val( 2p) 1.14229 -0.06437 245 C 21 pz Ryd( 3p) 0.00418 0.97308 246 C 21 dxy Ryd( 3d) 0.00052 2.12656 247 C 21 dxz Ryd( 3d) 0.00060 2.29005 248 C 21 dyz Ryd( 3d) 0.00063 2.07589 249 C 21 dx2y2 Ryd( 3d) 0.00045 2.18685 250 C 21 dz2 Ryd( 3d) 0.00059 2.09146 251 C 22 S Cor( 1S) 1.99909 -10.04822 252 C 22 S Val( 2S) 0.96106 -0.17194 253 C 22 S Ryd( 3S) 0.00059 1.26602 254 C 22 S Ryd( 4S) 0.00003 3.94369 255 C 22 px Val( 2p) 1.17234 -0.06080 256 C 22 px Ryd( 3p) 0.00485 1.05417 257 C 22 py Val( 2p) 1.03284 -0.08866 258 C 22 py Ryd( 3p) 0.00183 0.70308 259 C 22 pz Val( 2p) 1.05239 -0.04996 260 C 22 pz Ryd( 3p) 0.00379 0.68329 261 C 22 dxy Ryd( 3d) 0.00055 2.01285 262 C 22 dxz Ryd( 3d) 0.00055 2.27644 263 C 22 dyz Ryd( 3d) 0.00046 2.22464 264 C 22 dx2y2 Ryd( 3d) 0.00057 2.07483 265 C 22 dz2 Ryd( 3d) 0.00064 2.20710 266 C 23 S Cor( 1S) 1.99903 -10.04609 267 C 23 S Val( 2S) 0.95274 -0.16290 268 C 23 S Ryd( 3S) 0.00069 1.19688 269 C 23 S Ryd( 4S) 0.00005 4.10057 270 C 23 px Val( 2p) 1.11180 -0.05016 271 C 23 px Ryd( 3p) 0.00439 0.89126 272 C 23 py Val( 2p) 1.00368 -0.08646 273 C 23 py Ryd( 3p) 0.00144 0.68280 274 C 23 pz Val( 2p) 1.12466 -0.06325 275 C 23 pz Ryd( 3p) 0.00358 0.97604 276 C 23 dxy Ryd( 3d) 0.00042 2.13918 277 C 23 dxz Ryd( 3d) 0.00084 2.28583 278 C 23 dyz Ryd( 3d) 0.00043 2.18780 279 C 23 dx2y2 Ryd( 3d) 0.00055 2.19124 280 C 23 dz2 Ryd( 3d) 0.00054 2.14115 281 H 24 S Val( 1S) 0.75184 0.09925 282 H 24 S Ryd( 2S) 0.00091 0.59176 283 H 25 S Val( 1S) 0.75926 0.09298 284 H 25 S Ryd( 2S) 0.00085 0.56207 285 H 26 S Val( 1S) 0.76135 0.09124 286 H 26 S Ryd( 2S) 0.00083 0.56031 287 H 27 S Val( 1S) 0.75957 0.09251 288 H 27 S Ryd( 2S) 0.00085 0.56160 289 H 28 S Val( 1S) 0.75382 0.09646 290 H 28 S Ryd( 2S) 0.00097 0.60985 291 C 29 S Cor( 1S) 1.99900 -10.05147 292 C 29 S Val( 2S) 0.87167 -0.13421 293 C 29 S Ryd( 3S) 0.00081 1.13786 294 C 29 S Ryd( 4S) 0.00007 4.27291 295 C 29 px Val( 2p) 1.09563 -0.06409 296 C 29 px Ryd( 3p) 0.00314 0.95839 297 C 29 py Val( 2p) 1.03674 -0.08983 298 C 29 py Ryd( 3p) 0.00341 0.90079 299 C 29 pz Val( 2p) 1.06556 -0.05868 300 C 29 pz Ryd( 3p) 0.00481 1.10674 301 C 29 dxy Ryd( 3d) 0.00056 2.16756 302 C 29 dxz Ryd( 3d) 0.00075 2.35987 303 C 29 dyz Ryd( 3d) 0.00055 2.31538 304 C 29 dx2y2 Ryd( 3d) 0.00049 2.23237 305 C 29 dz2 Ryd( 3d) 0.00058 2.32333 306 C 30 S Cor( 1S) 1.99903 -10.04609 307 C 30 S Val( 2S) 0.95274 -0.16290 308 C 30 S Ryd( 3S) 0.00069 1.19688 309 C 30 S Ryd( 4S) 0.00005 4.10057 310 C 30 px Val( 2p) 1.11180 -0.05016 311 C 30 px Ryd( 3p) 0.00439 0.89126 312 C 30 py Val( 2p) 1.00368 -0.08646 313 C 30 py Ryd( 3p) 0.00144 0.68280 314 C 30 pz Val( 2p) 1.12466 -0.06325 315 C 30 pz Ryd( 3p) 0.00358 0.97604 316 C 30 dxy Ryd( 3d) 0.00042 2.13918 317 C 30 dxz Ryd( 3d) 0.00084 2.28583 318 C 30 dyz Ryd( 3d) 0.00043 2.18780 319 C 30 dx2y2 Ryd( 3d) 0.00055 2.19124 320 C 30 dz2 Ryd( 3d) 0.00054 2.14115 321 C 31 S Cor( 1S) 1.99909 -10.04822 322 C 31 S Val( 2S) 0.96106 -0.17194 323 C 31 S Ryd( 3S) 0.00059 1.26602 324 C 31 S Ryd( 4S) 0.00003 3.94369 325 C 31 px Val( 2p) 1.17234 -0.06080 326 C 31 px Ryd( 3p) 0.00485 1.05417 327 C 31 py Val( 2p) 1.03284 -0.08866 328 C 31 py Ryd( 3p) 0.00183 0.70308 329 C 31 pz Val( 2p) 1.05239 -0.04996 330 C 31 pz Ryd( 3p) 0.00379 0.68329 331 C 31 dxy Ryd( 3d) 0.00055 2.01285 332 C 31 dxz Ryd( 3d) 0.00055 2.27644 333 C 31 dyz Ryd( 3d) 0.00046 2.22464 334 C 31 dx2y2 Ryd( 3d) 0.00057 2.07483 335 C 31 dz2 Ryd( 3d) 0.00064 2.20710 336 C 32 S Cor( 1S) 1.99910 -10.05006 337 C 32 S Val( 2S) 0.96419 -0.17458 338 C 32 S Ryd( 3S) 0.00052 1.25456 339 C 32 S Ryd( 4S) 0.00003 3.94854 340 C 32 px Val( 2p) 1.06296 -0.04527 341 C 32 px Ryd( 3p) 0.00410 0.70485 342 C 32 py Val( 2p) 1.04582 -0.09175 343 C 32 py Ryd( 3p) 0.00192 0.75074 344 C 32 pz Val( 2p) 1.14229 -0.06437 345 C 32 pz Ryd( 3p) 0.00418 0.97308 346 C 32 dxy Ryd( 3d) 0.00052 2.12656 347 C 32 dxz Ryd( 3d) 0.00060 2.29005 348 C 32 dyz Ryd( 3d) 0.00063 2.07589 349 C 32 dx2y2 Ryd( 3d) 0.00045 2.18685 350 C 32 dz2 Ryd( 3d) 0.00059 2.09146 351 C 33 S Cor( 1S) 1.99909 -10.04853 352 C 33 S Val( 2S) 0.96056 -0.17201 353 C 33 S Ryd( 3S) 0.00059 1.26385 354 C 33 S Ryd( 4S) 0.00003 3.94601 355 C 33 px Val( 2p) 1.12216 -0.05426 356 C 33 px Ryd( 3p) 0.00459 0.89714 357 C 33 py Val( 2p) 1.01725 -0.08582 358 C 33 py Ryd( 3p) 0.00170 0.64742 359 C 33 pz Val( 2p) 1.11752 -0.05993 360 C 33 pz Ryd( 3p) 0.00421 0.89723 361 C 33 dxy Ryd( 3d) 0.00043 2.10749 362 C 33 dxz Ryd( 3d) 0.00085 2.23273 363 C 33 dyz Ryd( 3d) 0.00042 2.17708 364 C 33 dx2y2 Ryd( 3d) 0.00055 2.15490 365 C 33 dz2 Ryd( 3d) 0.00053 2.12593 366 C 34 S Cor( 1S) 1.99903 -10.04685 367 C 34 S Val( 2S) 0.95169 -0.16342 368 C 34 S Ryd( 3S) 0.00066 1.21947 369 C 34 S Ryd( 4S) 0.00005 4.09593 370 C 34 px Val( 2p) 1.16939 -0.06124 371 C 34 px Ryd( 3p) 0.00477 1.05666 372 C 34 py Val( 2p) 1.03256 -0.09091 373 C 34 py Ryd( 3p) 0.00162 0.78888 374 C 34 pz Val( 2p) 1.04235 -0.05094 375 C 34 pz Ryd( 3p) 0.00302 0.72978 376 C 34 dxy Ryd( 3d) 0.00054 2.05928 377 C 34 dxz Ryd( 3d) 0.00056 2.29185 378 C 34 dyz Ryd( 3d) 0.00046 2.24826 379 C 34 dx2y2 Ryd( 3d) 0.00057 2.12033 380 C 34 dz2 Ryd( 3d) 0.00064 2.22914 381 H 35 S Val( 1S) 0.75382 0.09646 382 H 35 S Ryd( 2S) 0.00097 0.60985 383 H 36 S Val( 1S) 0.75957 0.09251 384 H 36 S Ryd( 2S) 0.00085 0.56160 385 H 37 S Val( 1S) 0.76135 0.09124 386 H 37 S Ryd( 2S) 0.00083 0.56031 387 H 38 S Val( 1S) 0.75926 0.09298 388 H 38 S Ryd( 2S) 0.00085 0.56207 389 H 39 S Val( 1S) 0.75184 0.09925 390 H 39 S Ryd( 2S) 0.00091 0.59176 391 C 40 S Cor( 1S) 1.99901 -10.04340 392 C 40 S Val( 2S) 0.86974 -0.11971 393 C 40 S Ryd( 3S) 0.00067 1.11439 394 C 40 S Ryd( 4S) 0.00007 4.16899 395 C 40 px Val( 2p) 1.03906 -0.07698 396 C 40 px Ryd( 3p) 0.00174 0.82061 397 C 40 py Val( 2p) 1.07487 -0.03573 398 C 40 py Ryd( 3p) 0.00504 1.18243 399 C 40 pz Val( 2p) 1.07597 -0.05890 400 C 40 pz Ryd( 3p) 0.00494 0.99936 401 C 40 dxy Ryd( 3d) 0.00060 2.15417 402 C 40 dxz Ryd( 3d) 0.00045 2.33384 403 C 40 dyz Ryd( 3d) 0.00064 2.37300 404 C 40 dx2y2 Ryd( 3d) 0.00060 2.34443 405 C 40 dz2 Ryd( 3d) 0.00059 2.19002 406 C 41 S Cor( 1S) 1.99906 -10.03335 407 C 41 S Val( 2S) 0.95301 -0.15008 408 C 41 S Ryd( 3S) 0.00067 1.19576 409 C 41 S Ryd( 4S) 0.00005 4.06980 410 C 41 px Val( 2p) 1.01154 -0.07143 411 C 41 px Ryd( 3p) 0.00222 0.71625 412 C 41 py Val( 2p) 1.16911 -0.04214 413 C 41 py Ryd( 3p) 0.00442 1.07767 414 C 41 pz Val( 2p) 1.05518 -0.04476 415 C 41 pz Ryd( 3p) 0.00309 0.78805 416 C 41 dxy Ryd( 3d) 0.00053 2.04236 417 C 41 dxz Ryd( 3d) 0.00043 2.31802 418 C 41 dyz Ryd( 3d) 0.00069 2.27693 419 C 41 dx2y2 Ryd( 3d) 0.00060 2.24252 420 C 41 dz2 Ryd( 3d) 0.00052 2.11377 421 C 42 S Cor( 1S) 1.99910 -10.03661 422 C 42 S Val( 2S) 0.96061 -0.16022 423 C 42 S Ryd( 3S) 0.00059 1.28413 424 C 42 S Ryd( 4S) 0.00003 3.94847 425 C 42 px Val( 2p) 1.06030 -0.07939 426 C 42 px Ryd( 3p) 0.00203 0.78479 427 C 42 py Val( 2p) 1.06381 -0.02578 428 C 42 py Ryd( 3p) 0.00450 0.70523 429 C 42 pz Val( 2p) 1.13684 -0.06023 430 C 42 pz Ryd( 3p) 0.00384 0.98620 431 C 42 dxy Ryd( 3d) 0.00055 2.09587 432 C 42 dxz Ryd( 3d) 0.00064 2.16101 433 C 42 dyz Ryd( 3d) 0.00060 2.26702 434 C 42 dx2y2 Ryd( 3d) 0.00046 2.31721 435 C 42 dz2 Ryd( 3d) 0.00053 2.01230 436 C 43 S Cor( 1S) 1.99909 -10.03908 437 C 43 S Val( 2S) 0.96343 -0.16356 438 C 43 S Ryd( 3S) 0.00051 1.26949 439 C 43 S Ryd( 4S) 0.00003 3.95431 440 C 43 px Val( 2p) 1.02570 -0.07618 441 C 43 px Ryd( 3p) 0.00191 0.68563 442 C 43 py Val( 2p) 1.16674 -0.04263 443 C 43 py Ryd( 3p) 0.00492 1.03310 444 C 43 pz Val( 2p) 1.06087 -0.05092 445 C 43 pz Ryd( 3p) 0.00337 0.73832 446 C 43 dxy Ryd( 3d) 0.00052 2.00209 447 C 43 dxz Ryd( 3d) 0.00042 2.29901 448 C 43 dyz Ryd( 3d) 0.00066 2.22247 449 C 43 dx2y2 Ryd( 3d) 0.00062 2.20595 450 C 43 dz2 Ryd( 3d) 0.00056 2.09425 451 C 44 S Cor( 1S) 1.99909 -10.03755 452 C 44 S Val( 2S) 0.95985 -0.16108 453 C 44 S Ryd( 3S) 0.00059 1.28409 454 C 44 S Ryd( 4S) 0.00003 3.94590 455 C 44 px Val( 2p) 1.03109 -0.07560 456 C 44 px Ryd( 3p) 0.00193 0.68855 457 C 44 py Val( 2p) 1.15956 -0.04069 458 C 44 py Ryd( 3p) 0.00506 1.00860 459 C 44 pz Val( 2p) 1.07195 -0.05279 460 C 44 pz Ryd( 3p) 0.00340 0.77416 461 C 44 dxy Ryd( 3d) 0.00051 2.02576 462 C 44 dxz Ryd( 3d) 0.00042 2.29492 463 C 44 dyz Ryd( 3d) 0.00072 2.21651 464 C 44 dx2y2 Ryd( 3d) 0.00060 2.22193 465 C 44 dz2 Ryd( 3d) 0.00053 2.08762 466 C 45 S Cor( 1S) 1.99905 -10.03538 467 C 45 S Val( 2S) 0.95113 -0.15185 468 C 45 S Ryd( 3S) 0.00067 1.21213 469 C 45 S Ryd( 4S) 0.00005 4.07952 470 C 45 px Val( 2p) 1.05646 -0.07960 471 C 45 px Ryd( 3p) 0.00200 0.81595 472 C 45 py Val( 2p) 1.05532 -0.02449 473 C 45 py Ryd( 3p) 0.00355 0.77102 474 C 45 pz Val( 2p) 1.13107 -0.06228 475 C 45 pz Ryd( 3p) 0.00364 1.01619 476 C 45 dxy Ryd( 3d) 0.00057 2.11262 477 C 45 dxz Ryd( 3d) 0.00063 2.21605 478 C 45 dyz Ryd( 3d) 0.00058 2.28386 479 C 45 dx2y2 Ryd( 3d) 0.00047 2.33344 480 C 45 dz2 Ryd( 3d) 0.00051 2.04000 481 H 46 S Val( 1S) 0.75722 0.10594 482 H 46 S Ryd( 2S) 0.00100 0.64665 483 H 47 S Val( 1S) 0.76276 0.09966 484 H 47 S Ryd( 2S) 0.00087 0.57033 485 H 48 S Val( 1S) 0.76409 0.09899 486 H 48 S Ryd( 2S) 0.00084 0.56904 487 H 49 S Val( 1S) 0.76194 0.10197 488 H 49 S Ryd( 2S) 0.00085 0.57208 489 H 50 S Val( 1S) 0.74887 0.11711 490 H 50 S Ryd( 2S) 0.00140 0.62221 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 18 1 low occupancy (<1.9990e) core orbital found on C 29 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.10240 1.99881 4.08708 0.01650 6.10240 C 2 0.02437 1.99890 3.96112 0.01561 5.97563 C 3 0.02437 1.99890 3.96112 0.01561 5.97563 C 4 -0.10240 1.99881 4.08708 0.01650 6.10240 C 5 0.57292 1.99924 3.39127 0.03657 5.42708 O 6 -0.50384 1.99979 6.48573 0.01833 8.50384 C 7 -0.07398 1.99901 4.05964 0.01532 6.07398 C 8 -0.20111 1.99906 4.18883 0.01322 6.20111 C 9 -0.23445 1.99910 4.22157 0.01378 6.23445 C 10 -0.22935 1.99909 4.21673 0.01353 6.22935 C 11 -0.23536 1.99909 4.22246 0.01380 6.23536 C 12 -0.20571 1.99905 4.19398 0.01268 6.20571 H 13 0.24178 0.00000 0.75722 0.00100 0.75822 H 14 0.23637 0.00000 0.76276 0.00087 0.76363 H 15 0.23507 0.00000 0.76409 0.00084 0.76493 H 16 0.23721 0.00000 0.76194 0.00085 0.76279 H 17 0.24973 0.00000 0.74887 0.00140 0.75027 C 18 -0.08376 1.99900 4.06960 0.01516 6.08376 C 19 -0.20790 1.99903 4.19599 0.01288 6.20790 C 20 -0.23048 1.99909 4.21748 0.01391 6.23048 C 21 -0.22789 1.99910 4.21526 0.01353 6.22789 C 22 -0.23160 1.99909 4.21864 0.01388 6.23160 C 23 -0.20483 1.99903 4.19288 0.01292 6.20483 H 24 0.24725 0.00000 0.75184 0.00091 0.75275 H 25 0.23989 0.00000 0.75926 0.00085 0.76011 H 26 0.23783 0.00000 0.76135 0.00083 0.76217 H 27 0.23958 0.00000 0.75957 0.00085 0.76042 H 28 0.24521 0.00000 0.75382 0.00097 0.75479 C 29 -0.08376 1.99900 4.06960 0.01516 6.08376 C 30 -0.20483 1.99903 4.19288 0.01292 6.20483 C 31 -0.23160 1.99909 4.21864 0.01388 6.23160 C 32 -0.22789 1.99910 4.21526 0.01353 6.22789 C 33 -0.23048 1.99909 4.21748 0.01391 6.23048 C 34 -0.20790 1.99903 4.19599 0.01288 6.20790 H 35 0.24521 0.00000 0.75382 0.00097 0.75479 H 36 0.23958 0.00000 0.75957 0.00085 0.76042 H 37 0.23783 0.00000 0.76135 0.00083 0.76217 H 38 0.23989 0.00000 0.75926 0.00085 0.76011 H 39 0.24725 0.00000 0.75184 0.00091 0.75275 C 40 -0.07398 1.99901 4.05964 0.01532 6.07398 C 41 -0.20111 1.99906 4.18883 0.01322 6.20111 C 42 -0.23445 1.99910 4.22157 0.01378 6.23445 C 43 -0.22935 1.99909 4.21673 0.01353 6.22935 C 44 -0.23536 1.99909 4.22246 0.01380 6.23536 C 45 -0.20571 1.99905 4.19398 0.01268 6.20571 H 46 0.24178 0.00000 0.75722 0.00100 0.75822 H 47 0.23637 0.00000 0.76276 0.00087 0.76363 H 48 0.23507 0.00000 0.76409 0.00084 0.76493 H 49 0.23721 0.00000 0.76194 0.00085 0.76279 H 50 0.24973 0.00000 0.74887 0.00140 0.75027 ======================================================================= * Total * -0.00000 59.97195 141.56095 0.46709 202.00000 Natural Population -------------------------------------------------------- Core 59.97195 ( 99.9533% of 60) Valence 141.56095 ( 99.6908% of 142) Natural Minimal Basis 201.53291 ( 99.7688% of 202) Natural Rydberg Basis 0.46709 ( 0.2312% of 202) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.89)2p( 3.20)3p( 0.01) C 2 [core]2S( 0.87)2p( 3.09)3p( 0.01) C 3 [core]2S( 0.87)2p( 3.09)3p( 0.01) C 4 [core]2S( 0.89)2p( 3.20)3p( 0.01) C 5 [core]2S( 0.85)2p( 2.54)3S( 0.01)3p( 0.02)3d( 0.01) O 6 [core]2S( 1.69)2p( 4.80)3d( 0.01) C 7 [core]2S( 0.87)2p( 3.19)3p( 0.01) C 8 [core]2S( 0.95)2p( 3.24)3p( 0.01) C 9 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 10 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 11 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 12 [core]2S( 0.95)2p( 3.24)3p( 0.01) H 13 1S( 0.76) H 14 1S( 0.76) H 15 1S( 0.76) H 16 1S( 0.76) H 17 1S( 0.75) C 18 [core]2S( 0.87)2p( 3.20)3p( 0.01) C 19 [core]2S( 0.95)2p( 3.24)3p( 0.01) C 20 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 21 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 22 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 23 [core]2S( 0.95)2p( 3.24)3p( 0.01) H 24 1S( 0.75) H 25 1S( 0.76) H 26 1S( 0.76) H 27 1S( 0.76) H 28 1S( 0.75) C 29 [core]2S( 0.87)2p( 3.20)3p( 0.01) C 30 [core]2S( 0.95)2p( 3.24)3p( 0.01) C 31 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 32 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 33 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 34 [core]2S( 0.95)2p( 3.24)3p( 0.01) H 35 1S( 0.75) H 36 1S( 0.76) H 37 1S( 0.76) H 38 1S( 0.76) H 39 1S( 0.75) C 40 [core]2S( 0.87)2p( 3.19)3p( 0.01) C 41 [core]2S( 0.95)2p( 3.24)3p( 0.01) C 42 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 43 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 44 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 45 [core]2S( 0.95)2p( 3.24)3p( 0.01) H 46 1S( 0.76) H 47 1S( 0.76) H 48 1S( 0.76) H 49 1S( 0.76) H 50 1S( 0.75) 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) 1.90 186.34536 15.65464 30 56 0 15 16 16 0.67 2(2) 1.90 186.34536 15.65464 30 56 0 15 16 16 0.67 3(1) 1.80 188.32699 13.67301 30 57 0 14 12 15 0.46 4(2) 1.80 188.32699 13.67301 30 57 0 14 12 15 0.46 5(1) 1.70 188.32699 13.67301 30 57 0 14 12 15 0.46 6(2) 1.70 188.32699 13.67301 30 57 0 14 12 15 0.46 7(1) 1.60 196.11514 5.88486 30 69 0 2 0 15 0.45 8(2) 1.60 196.09513 5.90487 30 69 0 2 0 15 0.46 9(3) 1.60 195.50678 6.49322 30 68 0 3 1 15 0.45 10(4) 1.60 195.48677 6.51323 30 68 0 3 1 15 0.46 11(5) 1.60 194.89843 7.10157 30 67 0 4 2 15 0.44 12(6) 1.60 194.88780 7.11220 30 67 0 4 2 15 0.45 13(7) 1.60 194.28520 7.71480 30 66 0 5 3 15 0.44 14(8) 1.60 194.27458 7.72542 30 66 0 5 3 15 0.45 15(9) 1.60 193.67198 8.32802 30 65 0 6 4 15 0.43 16(1) 1.50 196.11514 5.88486 30 69 0 2 0 15 0.45 17(2) 1.50 196.09513 5.90487 30 69 0 2 0 15 0.46 18(3) 1.50 195.50678 6.49322 30 68 0 3 1 15 0.45 19(4) 1.50 195.48677 6.51323 30 68 0 3 1 15 0.46 20(5) 1.50 194.89843 7.10157 30 67 0 4 2 15 0.44 21(6) 1.50 194.88780 7.11220 30 67 0 4 2 15 0.45 22(7) 1.50 194.28520 7.71480 30 66 0 5 3 15 0.44 23(8) 1.50 194.27458 7.72542 30 66 0 5 3 15 0.45 24(9) 1.50 193.67198 8.32802 30 65 0 6 4 15 0.43 25(1) 1.60 196.11514 5.88486 30 69 0 2 0 15 0.45 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 18 1 low occupancy (<1.9990e) core orbital found on C 29 -------------------------------------------------------- Core 59.97202 ( 99.953% of 60) Valence Lewis 136.14312 ( 95.875% of 142) ================== ============================ Total Lewis 196.11514 ( 97.087% of 202) ----------------------------------------------------- Valence non-Lewis 5.54289 ( 2.744% of 202) Rydberg non-Lewis 0.34197 ( 0.169% of 202) ================== ============================ Total non-Lewis 5.88486 ( 2.913% of 202) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96838) BD ( 1) C 1 - C 2 ( 49.78%) 0.7056* C 1 s( 36.54%)p 1.74( 63.42%)d 0.00( 0.04%) -0.0001 0.6044 -0.0124 0.0014 -0.0566 0.0086 0.1870 -0.0096 -0.7718 -0.0116 -0.0022 0.0044 -0.0107 -0.0020 0.0153 ( 50.22%) 0.7086* C 2 s( 36.56%)p 1.73( 63.40%)d 0.00( 0.04%) -0.0001 0.6046 -0.0074 0.0019 0.1408 0.0033 -0.2938 -0.0179 0.7263 0.0032 -0.0019 0.0046 -0.0098 -0.0017 0.0161 2. (1.83239) BD ( 2) C 1 - C 2 ( 52.10%) 0.7218* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) -0.0001 0.0065 0.0014 -0.0001 0.9378 0.0027 0.3459 -0.0004 0.0202 -0.0033 0.0091 -0.0180 -0.0067 -0.0089 0.0003 ( 47.90%) 0.6921* C 2 s( 0.02%)p99.99( 99.92%)d 3.08( 0.06%) 0.0001 -0.0141 0.0015 -0.0004 0.9202 -0.0012 0.3902 0.0045 -0.0087 -0.0028 -0.0047 0.0222 0.0086 0.0052 -0.0000 3. (1.96846) BD ( 1) C 1 - C 5 ( 51.95%) 0.7208* C 1 s( 27.38%)p 2.65( 72.57%)d 0.00( 0.05%) -0.0003 0.5232 0.0102 -0.0018 -0.2331 0.0038 0.5889 -0.0201 0.5692 0.0122 -0.0100 -0.0066 0.0162 -0.0098 0.0008 ( 48.05%) 0.6932* C 5 s( 34.52%)p 1.90( 65.43%)d 0.00( 0.06%) -0.0000 0.5872 0.0185 0.0005 0.2829 -0.0020 -0.6477 0.0025 -0.3927 0.0221 -0.0079 -0.0084 0.0187 -0.0076 -0.0033 4. (1.97215) BD ( 1) C 1 - C 40 ( 50.41%) 0.7100* C 1 s( 36.04%)p 1.77( 63.93%)d 0.00( 0.03%) -0.0001 0.6003 -0.0038 0.0002 0.2500 -0.0026 -0.7055 0.0064 0.2810 -0.0030 -0.0083 0.0026 -0.0101 -0.0110 -0.0046 ( 49.59%) 0.7042* C 40 s( 31.81%)p 2.14( 68.15%)d 0.00( 0.04%) -0.0000 0.5640 0.0004 -0.0005 -0.2357 0.0038 0.7277 -0.0094 -0.3103 0.0067 -0.0082 0.0048 -0.0106 -0.0124 -0.0061 5. (1.95610) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 29.16%)p 2.43( 70.80%)d 0.00( 0.04%) -0.0001 0.5400 0.0051 -0.0016 -0.3208 0.0065 0.7741 -0.0054 -0.0741 -0.0157 -0.0137 0.0000 -0.0005 -0.0129 -0.0091 ( 50.00%) 0.7071* C 3 s( 29.16%)p 2.43( 70.80%)d 0.00( 0.04%) -0.0001 0.5400 0.0051 -0.0016 0.3208 -0.0065 -0.7741 0.0054 -0.0741 -0.0157 -0.0137 -0.0000 0.0005 -0.0129 -0.0091 6. (1.97323) BD ( 1) C 2 - C 29 ( 50.08%) 0.7077* C 2 s( 34.22%)p 1.92( 65.74%)d 0.00( 0.04%) -0.0000 0.5850 -0.0004 -0.0003 0.1728 -0.0018 -0.4016 0.0045 -0.6828 0.0085 -0.0036 -0.0064 0.0135 -0.0044 0.0113 ( 49.92%) 0.7066* C 29 s( 31.76%)p 2.15( 68.20%)d 0.00( 0.04%) -0.0000 0.5636 0.0025 -0.0005 -0.1900 0.0016 0.4166 -0.0046 0.6871 -0.0104 -0.0044 -0.0061 0.0157 -0.0021 0.0101 7. (1.96838) BD ( 1) C 3 - C 4 ( 50.22%) 0.7086* C 3 s( 36.56%)p 1.73( 63.40%)d 0.00( 0.04%) -0.0001 0.6046 -0.0074 0.0019 -0.1408 -0.0033 0.2938 0.0179 0.7263 0.0032 -0.0019 -0.0046 0.0098 -0.0017 0.0161 ( 49.78%) 0.7056* C 4 s( 36.54%)p 1.74( 63.42%)d 0.00( 0.04%) -0.0001 0.6044 -0.0124 0.0014 0.0566 -0.0086 -0.1870 0.0096 -0.7718 -0.0116 -0.0022 -0.0044 0.0107 -0.0020 0.0153 8. (1.83239) BD ( 2) C 3 - C 4 ( 47.90%) 0.6921* C 3 s( 0.02%)p99.99( 99.92%)d 3.08( 0.06%) -0.0001 0.0141 -0.0015 0.0004 0.9202 -0.0012 0.3902 0.0045 0.0087 0.0028 0.0047 0.0222 0.0086 -0.0052 0.0000 ( 52.10%) 0.7218* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0001 -0.0065 -0.0014 0.0001 0.9378 0.0027 0.3459 -0.0004 -0.0202 0.0033 -0.0091 -0.0180 -0.0067 0.0089 -0.0003 9. (1.97323) BD ( 1) C 3 - C 18 ( 50.08%) 0.7077* C 3 s( 34.22%)p 1.92( 65.74%)d 0.00( 0.04%) -0.0000 0.5850 -0.0004 -0.0003 -0.1728 0.0018 0.4016 -0.0045 -0.6828 0.0085 -0.0036 0.0064 -0.0135 -0.0044 0.0113 ( 49.92%) 0.7066* C 18 s( 31.76%)p 2.15( 68.20%)d 0.00( 0.04%) -0.0000 0.5636 0.0025 -0.0005 0.1900 -0.0016 -0.4166 0.0046 0.6871 -0.0104 -0.0044 0.0061 -0.0157 -0.0021 0.0101 10. (1.96846) BD ( 1) C 4 - C 5 ( 51.95%) 0.7208* C 4 s( 27.38%)p 2.65( 72.57%)d 0.00( 0.05%) -0.0003 0.5232 0.0102 -0.0018 0.2331 -0.0038 -0.5889 0.0201 0.5692 0.0122 -0.0100 0.0066 -0.0162 -0.0098 0.0008 ( 48.05%) 0.6932* C 5 s( 34.52%)p 1.90( 65.43%)d 0.00( 0.06%) -0.0000 0.5872 0.0185 0.0005 -0.2829 0.0020 0.6477 -0.0025 -0.3927 0.0221 -0.0079 0.0084 -0.0187 -0.0076 -0.0033 11. (1.97215) BD ( 1) C 4 - C 7 ( 50.41%) 0.7100* C 4 s( 36.04%)p 1.77( 63.93%)d 0.00( 0.03%) -0.0001 0.6003 -0.0038 0.0002 -0.2500 0.0026 0.7055 -0.0064 0.2810 -0.0030 -0.0083 -0.0026 0.0101 -0.0110 -0.0046 ( 49.59%) 0.7042* C 7 s( 31.81%)p 2.14( 68.15%)d 0.00( 0.04%) -0.0000 0.5640 0.0004 -0.0005 0.2357 -0.0038 -0.7277 0.0094 -0.3103 0.0067 -0.0082 -0.0048 0.0106 -0.0124 -0.0061 12. (1.99661) BD ( 1) C 5 - O 6 ( 34.00%) 0.5831* C 5 s( 30.92%)p 2.23( 68.96%)d 0.00( 0.12%) -0.0001 0.5529 -0.0593 -0.0044 0.0000 -0.0000 -0.0000 0.0000 0.8275 0.0702 0.0033 -0.0000 0.0000 0.0029 0.0337 ( 66.00%) 0.8124* O 6 s( 43.62%)p 1.28( 56.03%)d 0.01( 0.34%) 0.0000 0.6604 -0.0105 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.7485 0.0092 0.0021 0.0000 0.0000 0.0021 0.0585 13. (1.95012) BD ( 2) C 5 - O 6 ( 34.12%) 0.5841* C 5 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 -0.0000 -0.0000 -0.0000 0.9156 -0.0154 0.4000 -0.0036 0.0000 -0.0000 0.0000 0.0349 0.0144 0.0000 0.0000 ( 65.88%) 0.8117* O 6 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.9180 -0.0104 0.3923 -0.0066 0.0000 0.0000 0.0000 -0.0523 -0.0226 0.0000 0.0000 14. (1.97290) BD ( 1) C 7 - C 8 ( 51.44%) 0.7172* C 7 s( 33.94%)p 1.95( 66.03%)d 0.00( 0.03%) -0.0001 0.5825 -0.0017 0.0001 -0.4285 -0.0057 0.0183 -0.0116 0.6900 0.0034 0.0004 -0.0148 0.0004 0.0034 0.0102 ( 48.56%) 0.6968* C 8 s( 34.50%)p 1.90( 65.46%)d 0.00( 0.04%) 0.0000 0.5873 -0.0045 0.0026 0.4580 0.0033 -0.0501 -0.0176 -0.6649 -0.0056 -0.0003 -0.0171 0.0007 0.0040 0.0107 15. (1.62812) BD ( 2) C 7 - C 8 ( 51.61%) 0.7184* C 7 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0001 0.0071 0.0020 -0.0002 -0.8464 0.0007 -0.0423 -0.0019 -0.5306 0.0047 -0.0041 -0.0056 -0.0042 0.0069 -0.0113 ( 48.39%) 0.6957* C 8 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0001 0.0090 0.0024 0.0003 -0.8277 0.0023 -0.0395 0.0002 -0.5593 0.0023 -0.0086 0.0076 -0.0048 -0.0067 0.0143 16. (1.97246) BD ( 1) C 7 - C 12 ( 51.33%) 0.7164* C 7 s( 34.22%)p 1.92( 65.75%)d 0.00( 0.03%) -0.0002 0.5850 -0.0009 0.0008 0.2099 0.0110 0.6839 -0.0009 -0.3815 -0.0086 0.0061 -0.0048 -0.0123 -0.0107 -0.0030 ( 48.67%) 0.6977* C 12 s( 34.62%)p 1.89( 65.34%)d 0.00( 0.04%) 0.0000 0.5883 -0.0042 0.0026 -0.2175 0.0085 -0.7027 -0.0161 0.3346 -0.0079 0.0085 -0.0059 -0.0125 -0.0116 -0.0038 17. (1.98001) BD ( 1) C 8 - C 9 ( 50.11%) 0.7079* C 8 s( 35.47%)p 1.82( 64.49%)d 0.00( 0.04%) -0.0001 0.5955 -0.0116 -0.0001 -0.2365 -0.0195 0.7011 -0.0013 0.3100 0.0310 -0.0080 -0.0035 0.0094 -0.0135 -0.0065 ( 49.89%) 0.7063* C 9 s( 35.28%)p 1.83( 64.68%)d 0.00( 0.04%) -0.0000 0.5939 -0.0077 0.0009 0.2247 -0.0104 -0.7145 -0.0291 -0.2908 0.0178 -0.0090 -0.0061 0.0120 -0.0113 -0.0042 18. (1.98156) BD ( 1) C 8 - H 17 ( 62.61%) 0.7913* C 8 s( 29.98%)p 2.33( 69.96%)d 0.00( 0.05%) 0.0003 -0.5474 -0.0124 0.0019 0.2202 -0.0019 0.7091 -0.0150 -0.3848 0.0004 -0.0088 0.0056 0.0147 0.0132 0.0042 ( 37.39%) 0.6114* H 17 s(100.00%) -1.0000 -0.0023 19. (1.98114) BD ( 1) C 9 - C 10 ( 50.00%) 0.7071* C 9 s( 35.17%)p 1.84( 64.79%)d 0.00( 0.04%) -0.0000 0.5930 -0.0081 0.0005 0.1972 -0.0113 0.6966 0.0314 -0.3499 0.0150 0.0076 -0.0059 -0.0134 -0.0108 -0.0024 ( 50.00%) 0.7071* C 10 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0076 0.0006 -0.2224 -0.0199 -0.6733 0.0026 0.3788 0.0303 0.0067 -0.0045 -0.0119 -0.0130 -0.0047 20. (1.65945) BD ( 2) C 9 - C 10 ( 50.21%) 0.7086* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0006 -0.0010 -0.0002 0.8342 -0.0104 0.0393 -0.0004 0.5495 -0.0069 0.0076 -0.0076 0.0044 0.0075 -0.0144 ( 49.79%) 0.7056* C 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0011 -0.0006 -0.0001 0.8333 -0.0114 0.0358 -0.0006 0.5511 -0.0074 -0.0168 0.0008 -0.0110 0.0011 0.0008 21. (1.98249) BD ( 1) C 9 - H 16 ( 61.95%) 0.7871* C 9 s( 29.52%)p 2.39( 70.43%)d 0.00( 0.05%) -0.0003 0.5431 0.0127 -0.0011 -0.4624 0.0088 0.0207 -0.0005 0.6999 -0.0124 -0.0004 -0.0188 0.0007 0.0054 0.0122 ( 38.05%) 0.6169* H 16 s(100.00%) 1.0000 0.0014 22. (1.98089) BD ( 1) C 10 - C 11 ( 49.94%) 0.7067* C 10 s( 35.08%)p 1.85( 64.88%)d 0.00( 0.04%) 0.0000 -0.5923 0.0076 -0.0006 -0.4434 -0.0089 0.0032 -0.0317 0.6715 0.0153 0.0018 0.0165 -0.0025 -0.0039 -0.0102 ( 50.06%) 0.7075* C 11 s( 35.13%)p 1.85( 64.83%)d 0.00( 0.04%) 0.0000 -0.5927 0.0078 -0.0006 0.4512 0.0094 -0.0487 -0.0330 -0.6641 -0.0124 -0.0003 0.0165 0.0007 -0.0041 -0.0101 23. (1.98335) BD ( 1) C 10 - H 15 ( 61.86%) 0.7865* C 10 s( 29.68%)p 2.37( 70.27%)d 0.00( 0.05%) -0.0003 0.5447 0.0122 -0.0010 -0.2418 0.0042 0.7374 -0.0130 0.3167 -0.0054 -0.0100 -0.0050 0.0130 -0.0141 -0.0065 ( 38.14%) 0.6176* H 15 s(100.00%) 1.0000 0.0014 24. (1.97987) BD ( 1) C 11 - C 12 ( 49.82%) 0.7058* C 11 s( 35.33%)p 1.83( 64.63%)d 0.00( 0.04%) -0.0000 0.5943 -0.0081 0.0008 0.2391 0.0202 -0.6986 0.0009 -0.3160 -0.0294 -0.0077 -0.0042 0.0098 -0.0138 -0.0064 ( 50.18%) 0.7084* C 12 s( 35.67%)p 1.80( 64.29%)d 0.00( 0.04%) -0.0001 0.5972 -0.0120 -0.0002 -0.2269 0.0101 0.7097 0.0301 0.2938 -0.0180 -0.0092 -0.0053 0.0118 -0.0107 -0.0042 25. (1.67588) BD ( 2) C 11 - C 12 ( 50.50%) 0.7106* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0011 -0.0008 -0.0002 0.8271 -0.0107 0.0285 -0.0009 0.5608 -0.0068 -0.0166 0.0009 -0.0113 0.0009 0.0006 ( 49.50%) 0.7036* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0057 -0.0014 -0.0001 0.8213 -0.0049 0.0219 -0.0024 0.5697 -0.0051 0.0091 0.0059 0.0063 -0.0086 0.0134 26. (1.98247) BD ( 1) C 11 - H 14 ( 61.91%) 0.7868* C 11 s( 29.50%)p 2.39( 70.45%)d 0.00( 0.05%) -0.0003 0.5430 0.0127 -0.0011 0.2326 -0.0044 0.7121 -0.0128 -0.3782 0.0071 0.0091 -0.0057 -0.0151 -0.0130 -0.0042 ( 38.09%) 0.6172* H 14 s(100.00%) 1.0000 0.0014 27. (1.98151) BD ( 1) C 12 - H 13 ( 62.17%) 0.7885* C 12 s( 29.67%)p 2.37( 70.28%)d 0.00( 0.05%) 0.0003 -0.5445 -0.0125 0.0019 -0.4754 0.0060 0.0203 -0.0086 0.6900 -0.0124 0.0006 0.0190 -0.0008 -0.0057 -0.0114 ( 37.83%) 0.6150* H 13 s(100.00%) -1.0000 -0.0017 28. (1.97150) BD ( 1) C 18 - C 19 ( 51.36%) 0.7167* C 18 s( 34.13%)p 1.93( 65.83%)d 0.00( 0.03%) -0.0002 0.5842 -0.0024 0.0003 0.5503 0.0158 0.0635 -0.0007 -0.5927 0.0015 0.0013 -0.0153 -0.0022 0.0082 0.0054 ( 48.64%) 0.6974* C 19 s( 34.70%)p 1.88( 65.26%)d 0.00( 0.04%) 0.0001 0.5891 -0.0040 0.0024 -0.5413 0.0072 -0.1322 -0.0075 0.5846 0.0167 0.0022 -0.0167 -0.0041 0.0087 0.0053 29. (1.64122) BD ( 2) C 18 - C 19 ( 51.35%) 0.7166* C 18 s( 0.01%)p99.99( 99.96%)d 2.15( 0.03%) -0.0000 0.0109 -0.0017 -0.0003 0.3346 0.0010 0.8472 -0.0088 0.4122 -0.0050 0.0063 -0.0014 -0.0099 -0.0018 -0.0109 ( 48.65%) 0.6975* C 19 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0002 0.0091 -0.0011 -0.0002 0.2910 -0.0012 0.8434 -0.0062 0.4510 -0.0011 -0.0144 -0.0061 0.0078 -0.0086 0.0053 30. (1.97022) BD ( 1) C 18 - C 23 ( 51.44%) 0.7172* C 18 s( 34.06%)p 1.93( 65.91%)d 0.00( 0.03%) -0.0002 0.5836 -0.0020 0.0005 -0.7406 -0.0139 0.3229 -0.0047 -0.0780 0.0074 -0.0115 0.0019 -0.0020 0.0108 -0.0087 ( 48.56%) 0.6968* C 23 s( 34.65%)p 1.89( 65.31%)d 0.00( 0.04%) 0.0001 0.5886 -0.0042 0.0024 0.7366 0.0019 -0.3104 -0.0114 0.1175 0.0167 -0.0120 0.0027 -0.0022 0.0130 -0.0089 31. (1.97951) BD ( 1) C 19 - C 20 ( 50.25%) 0.7089* C 19 s( 35.54%)p 1.81( 64.42%)d 0.00( 0.04%) -0.0001 0.5960 -0.0119 -0.0001 -0.1725 0.0268 0.4099 0.0029 -0.6671 -0.0259 -0.0057 0.0074 -0.0146 -0.0027 0.0089 ( 49.75%) 0.7053* C 20 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0000 0.5933 -0.0081 0.0007 0.2007 0.0335 -0.4144 -0.0130 0.6590 0.0019 -0.0036 0.0043 -0.0153 -0.0027 0.0115 32. (1.98149) BD ( 1) C 19 - H 28 ( 62.34%) 0.7896* C 19 s( 29.71%)p 2.36( 70.24%)d 0.00( 0.05%) -0.0003 0.5449 0.0123 -0.0017 0.7691 -0.0092 -0.3199 0.0098 0.0912 -0.0086 -0.0141 0.0037 -0.0024 0.0140 -0.0104 ( 37.66%) 0.6137* H 28 s(100.00%) 1.0000 0.0017 33. (1.98103) BD ( 1) C 20 - C 21 ( 50.05%) 0.7075* C 20 s( 35.16%)p 1.84( 64.80%)d 0.00( 0.04%) -0.0000 0.5929 -0.0079 0.0006 -0.7291 -0.0066 0.3212 0.0184 -0.1090 -0.0312 -0.0119 0.0014 -0.0018 0.0128 -0.0090 ( 49.95%) 0.7068* C 21 s( 35.14%)p 1.84( 64.82%)d 0.00( 0.04%) -0.0001 0.5927 -0.0077 0.0006 0.7419 0.0238 -0.3019 0.0053 0.0723 -0.0271 -0.0129 0.0046 -0.0034 0.0114 -0.0084 34. (1.65595) BD ( 2) C 20 - C 21 ( 50.18%) 0.7084* C 20 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0002 0.0005 0.0000 0.3065 -0.0041 0.8448 -0.0106 0.4380 -0.0053 -0.0147 -0.0057 0.0078 -0.0078 0.0057 ( 49.82%) 0.7058* C 21 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0005 0.0001 0.0000 0.3025 -0.0043 0.8468 -0.0112 0.4368 -0.0058 0.0079 0.0092 0.0049 0.0130 0.0085 35. (1.98236) BD ( 1) C 20 - H 27 ( 62.06%) 0.7878* C 20 s( 29.60%)p 2.38( 70.35%)d 0.00( 0.05%) 0.0003 -0.5439 -0.0128 0.0011 -0.5765 0.0110 -0.1022 0.0018 0.6004 -0.0109 -0.0028 0.0194 0.0040 -0.0096 -0.0061 ( 37.94%) 0.6160* H 27 s(100.00%) -1.0000 -0.0014 36. (1.98100) BD ( 1) C 21 - C 22 ( 49.96%) 0.7068* C 21 s( 35.10%)p 1.85( 64.86%)d 0.00( 0.04%) -0.0001 0.5924 -0.0076 0.0006 -0.5644 -0.0329 -0.0901 0.0147 0.5662 -0.0056 0.0026 -0.0163 -0.0050 0.0073 0.0069 ( 50.04%) 0.7074* C 22 s( 35.10%)p 1.85( 64.86%)d 0.00( 0.04%) -0.0000 0.5924 -0.0078 0.0006 0.5350 -0.0104 0.1118 0.0190 -0.5904 -0.0297 0.0015 -0.0166 -0.0032 0.0093 0.0043 37. (1.98314) BD ( 1) C 21 - H 26 ( 61.99%) 0.7873* C 21 s( 29.72%)p 2.36( 70.23%)d 0.00( 0.05%) 0.0003 -0.5450 -0.0122 0.0010 0.1933 -0.0034 -0.4274 0.0075 0.6943 -0.0124 0.0050 -0.0073 0.0171 0.0035 -0.0122 ( 38.01%) 0.6165* H 26 s(100.00%) -1.0000 -0.0014 38. (1.97977) BD ( 1) C 22 - C 23 ( 49.80%) 0.7057* C 22 s( 35.26%)p 1.84( 64.70%)d 0.00( 0.04%) -0.0000 0.5937 -0.0081 0.0008 0.1700 -0.0261 -0.4067 -0.0034 0.6719 0.0246 -0.0058 0.0074 -0.0150 -0.0021 0.0093 ( 50.20%) 0.7085* C 23 s( 35.55%)p 1.81( 64.41%)d 0.00( 0.04%) -0.0001 0.5962 -0.0120 0.0001 -0.1996 -0.0348 0.4054 0.0140 -0.6622 -0.0018 -0.0034 0.0046 -0.0145 -0.0031 0.0117 39. (1.66644) BD ( 2) C 22 - C 23 ( 50.41%) 0.7100* C 22 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0018 -0.0006 -0.0001 0.3012 -0.0037 0.8480 -0.0105 0.4354 -0.0051 0.0082 0.0093 0.0045 0.0131 0.0082 ( 49.59%) 0.7042* C 23 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0049 -0.0014 -0.0004 0.2951 -0.0029 0.8534 -0.0061 0.4291 -0.0052 0.0066 -0.0033 -0.0126 -0.0046 -0.0132 40. (1.98228) BD ( 1) C 22 - H 25 ( 62.07%) 0.7879* C 22 s( 29.61%)p 2.38( 70.34%)d 0.00( 0.05%) 0.0003 -0.5440 -0.0127 0.0011 0.7698 -0.0143 -0.3195 0.0056 0.0919 -0.0016 0.0140 -0.0035 0.0022 -0.0142 0.0106 ( 37.93%) 0.6158* H 25 s(100.00%) -1.0000 -0.0014 41. (1.98183) BD ( 1) C 23 - H 24 ( 62.44%) 0.7902* C 23 s( 29.76%)p 2.36( 70.19%)d 0.00( 0.05%) 0.0004 -0.5453 -0.0122 0.0019 0.5739 -0.0038 0.1010 -0.0049 -0.6018 0.0137 -0.0030 0.0192 0.0043 -0.0092 -0.0064 ( 37.56%) 0.6129* H 24 s(100.00%) -1.0000 -0.0016 42. (1.97022) BD ( 1) C 29 - C 30 ( 51.44%) 0.7172* C 29 s( 34.06%)p 1.93( 65.91%)d 0.00( 0.03%) -0.0002 0.5836 -0.0020 0.0005 0.7406 0.0139 -0.3229 0.0047 -0.0780 0.0074 -0.0115 -0.0019 0.0020 0.0108 -0.0087 ( 48.56%) 0.6968* C 30 s( 34.65%)p 1.89( 65.31%)d 0.00( 0.04%) 0.0001 0.5886 -0.0042 0.0024 -0.7366 -0.0019 0.3104 0.0114 0.1175 0.0167 -0.0120 -0.0027 0.0022 0.0130 -0.0089 43. (1.97150) BD ( 1) C 29 - C 34 ( 51.36%) 0.7167* C 29 s( 34.13%)p 1.93( 65.83%)d 0.00( 0.03%) -0.0002 0.5842 -0.0024 0.0003 -0.5503 -0.0158 -0.0635 0.0007 -0.5927 0.0015 0.0013 0.0153 0.0022 0.0082 0.0054 ( 48.64%) 0.6974* C 34 s( 34.70%)p 1.88( 65.26%)d 0.00( 0.04%) 0.0001 0.5891 -0.0040 0.0024 0.5413 -0.0072 0.1322 0.0075 0.5846 0.0167 0.0022 0.0167 0.0041 0.0087 0.0053 44. (1.64122) BD ( 2) C 29 - C 34 ( 51.35%) 0.7166* C 29 s( 0.01%)p99.99( 99.96%)d 2.15( 0.03%) 0.0000 -0.0109 0.0017 0.0003 0.3346 0.0010 0.8472 -0.0088 -0.4122 0.0050 -0.0063 -0.0014 -0.0099 0.0018 0.0109 ( 48.65%) 0.6975* C 34 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0002 -0.0091 0.0011 0.0002 0.2910 -0.0012 0.8434 -0.0062 -0.4510 0.0011 0.0144 -0.0061 0.0078 0.0086 -0.0053 45. (1.97977) BD ( 1) C 30 - C 31 ( 50.20%) 0.7085* C 30 s( 35.55%)p 1.81( 64.41%)d 0.00( 0.04%) -0.0001 0.5962 -0.0120 0.0001 0.1996 0.0348 -0.4054 -0.0140 -0.6622 -0.0018 -0.0034 -0.0046 0.0145 -0.0031 0.0117 ( 49.80%) 0.7057* C 31 s( 35.26%)p 1.84( 64.70%)d 0.00( 0.04%) -0.0000 0.5937 -0.0081 0.0008 -0.1700 0.0261 0.4067 0.0034 0.6719 0.0246 -0.0058 -0.0074 0.0150 -0.0021 0.0093 46. (1.66644) BD ( 2) C 30 - C 31 ( 49.59%) 0.7042* C 30 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0049 0.0014 0.0004 0.2951 -0.0029 0.8534 -0.0061 -0.4291 0.0052 -0.0066 -0.0033 -0.0126 0.0046 0.0132 ( 50.41%) 0.7100* C 31 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0018 0.0006 0.0001 0.3012 -0.0037 0.8480 -0.0105 -0.4354 0.0051 -0.0082 0.0093 0.0045 -0.0131 -0.0082 47. (1.98183) BD ( 1) C 30 - H 39 ( 62.44%) 0.7902* C 30 s( 29.76%)p 2.36( 70.19%)d 0.00( 0.05%) -0.0004 0.5453 0.0122 -0.0019 0.5739 -0.0038 0.1010 -0.0049 0.6018 -0.0137 0.0030 0.0192 0.0043 0.0092 0.0064 ( 37.56%) 0.6129* H 39 s(100.00%) 1.0000 0.0016 48. (1.98100) BD ( 1) C 31 - C 32 ( 50.04%) 0.7074* C 31 s( 35.10%)p 1.85( 64.86%)d 0.00( 0.04%) -0.0000 0.5924 -0.0078 0.0006 -0.5350 0.0104 -0.1118 -0.0190 -0.5904 -0.0297 0.0015 0.0166 0.0032 0.0093 0.0043 ( 49.96%) 0.7068* C 32 s( 35.10%)p 1.85( 64.86%)d 0.00( 0.04%) -0.0001 0.5924 -0.0076 0.0006 0.5644 0.0329 0.0901 -0.0147 0.5662 -0.0056 0.0026 0.0163 0.0050 0.0073 0.0069 49. (1.98228) BD ( 1) C 31 - H 38 ( 62.07%) 0.7879* C 31 s( 29.61%)p 2.38( 70.34%)d 0.00( 0.05%) -0.0003 0.5440 0.0127 -0.0011 0.7698 -0.0143 -0.3195 0.0056 -0.0919 0.0016 -0.0140 -0.0035 0.0022 0.0142 -0.0106 ( 37.93%) 0.6158* H 38 s(100.00%) 1.0000 0.0014 50. (1.98103) BD ( 1) C 32 - C 33 ( 49.95%) 0.7068* C 32 s( 35.14%)p 1.84( 64.82%)d 0.00( 0.04%) -0.0001 0.5927 -0.0077 0.0006 -0.7419 -0.0238 0.3019 -0.0053 0.0723 -0.0271 -0.0129 -0.0046 0.0034 0.0114 -0.0084 ( 50.05%) 0.7075* C 33 s( 35.16%)p 1.84( 64.80%)d 0.00( 0.04%) -0.0000 0.5929 -0.0079 0.0006 0.7291 0.0066 -0.3212 -0.0184 -0.1090 -0.0312 -0.0119 -0.0014 0.0018 0.0128 -0.0090 51. (1.65595) BD ( 2) C 32 - C 33 ( 49.82%) 0.7058* C 32 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0005 -0.0001 -0.0000 0.3025 -0.0043 0.8468 -0.0112 -0.4368 0.0058 -0.0079 0.0092 0.0049 -0.0130 -0.0085 ( 50.18%) 0.7084* C 33 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0002 -0.0005 -0.0000 0.3065 -0.0041 0.8448 -0.0106 -0.4380 0.0053 0.0147 -0.0057 0.0078 0.0078 -0.0057 52. (1.98314) BD ( 1) C 32 - H 37 ( 61.99%) 0.7873* C 32 s( 29.72%)p 2.36( 70.23%)d 0.00( 0.05%) 0.0003 -0.5450 -0.0122 0.0010 -0.1933 0.0034 0.4274 -0.0075 0.6943 -0.0124 0.0050 0.0073 -0.0171 0.0035 -0.0122 ( 38.01%) 0.6165* H 37 s(100.00%) -1.0000 -0.0014 53. (1.97951) BD ( 1) C 33 - C 34 ( 49.75%) 0.7053* C 33 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0000 0.5933 -0.0081 0.0007 -0.2007 -0.0335 0.4144 0.0130 0.6590 0.0019 -0.0036 -0.0043 0.0153 -0.0027 0.0115 ( 50.25%) 0.7089* C 34 s( 35.54%)p 1.81( 64.42%)d 0.00( 0.04%) -0.0001 0.5960 -0.0119 -0.0001 0.1725 -0.0268 -0.4099 -0.0029 -0.6671 -0.0259 -0.0057 -0.0074 0.0146 -0.0027 0.0089 54. (1.98236) BD ( 1) C 33 - H 36 ( 62.06%) 0.7878* C 33 s( 29.60%)p 2.38( 70.35%)d 0.00( 0.05%) 0.0003 -0.5439 -0.0128 0.0011 0.5765 -0.0110 0.1022 -0.0018 0.6004 -0.0109 -0.0028 -0.0194 -0.0040 -0.0096 -0.0061 ( 37.94%) 0.6160* H 36 s(100.00%) -1.0000 -0.0014 55. (1.98149) BD ( 1) C 34 - H 35 ( 62.34%) 0.7896* C 34 s( 29.71%)p 2.36( 70.24%)d 0.00( 0.05%) 0.0003 -0.5449 -0.0123 0.0017 0.7691 -0.0092 -0.3199 0.0098 -0.0912 0.0086 0.0141 0.0037 -0.0024 -0.0140 0.0104 ( 37.66%) 0.6137* H 35 s(100.00%) -1.0000 -0.0017 56. (1.97290) BD ( 1) C 40 - C 41 ( 51.44%) 0.7172* C 40 s( 33.94%)p 1.95( 66.03%)d 0.00( 0.03%) 0.0001 -0.5825 0.0017 -0.0001 -0.4285 -0.0057 0.0183 -0.0116 -0.6900 -0.0034 -0.0004 -0.0148 0.0004 -0.0034 -0.0102 ( 48.56%) 0.6968* C 41 s( 34.50%)p 1.90( 65.46%)d 0.00( 0.04%) -0.0000 -0.5873 0.0045 -0.0026 0.4580 0.0033 -0.0501 -0.0176 0.6649 0.0056 0.0003 -0.0171 0.0007 -0.0040 -0.0107 57. (1.62812) BD ( 2) C 40 - C 41 ( 51.61%) 0.7184* C 40 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0001 0.0071 0.0020 -0.0002 0.8464 -0.0007 0.0423 0.0019 -0.5306 0.0047 -0.0041 0.0056 0.0042 0.0069 -0.0113 ( 48.39%) 0.6957* C 41 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0001 0.0090 0.0024 0.0003 0.8277 -0.0023 0.0395 -0.0002 -0.5593 0.0023 -0.0086 -0.0076 0.0048 -0.0067 0.0143 58. (1.97246) BD ( 1) C 40 - C 45 ( 51.33%) 0.7164* C 40 s( 34.22%)p 1.92( 65.75%)d 0.00( 0.03%) -0.0002 0.5850 -0.0009 0.0008 -0.2099 -0.0110 -0.6839 0.0009 -0.3815 -0.0086 0.0061 0.0048 0.0123 -0.0107 -0.0030 ( 48.67%) 0.6977* C 45 s( 34.62%)p 1.89( 65.34%)d 0.00( 0.04%) 0.0000 0.5883 -0.0042 0.0026 0.2175 -0.0085 0.7027 0.0161 0.3346 -0.0079 0.0085 0.0059 0.0125 -0.0116 -0.0038 59. (1.98001) BD ( 1) C 41 - C 42 ( 50.11%) 0.7079* C 41 s( 35.47%)p 1.82( 64.49%)d 0.00( 0.04%) -0.0001 0.5955 -0.0116 -0.0001 0.2365 0.0195 -0.7011 0.0013 0.3100 0.0310 -0.0080 0.0035 -0.0094 -0.0135 -0.0065 ( 49.89%) 0.7063* C 42 s( 35.28%)p 1.83( 64.68%)d 0.00( 0.04%) -0.0000 0.5939 -0.0077 0.0009 -0.2247 0.0104 0.7145 0.0291 -0.2908 0.0178 -0.0090 0.0061 -0.0120 -0.0113 -0.0042 60. (1.98156) BD ( 1) C 41 - H 50 ( 62.61%) 0.7913* C 41 s( 29.98%)p 2.33( 69.96%)d 0.00( 0.05%) -0.0003 0.5474 0.0124 -0.0019 0.2202 -0.0019 0.7091 -0.0150 0.3848 -0.0004 0.0088 0.0056 0.0147 -0.0132 -0.0042 ( 37.39%) 0.6114* H 50 s(100.00%) 1.0000 0.0023 61. (1.98114) BD ( 1) C 42 - C 43 ( 50.00%) 0.7071* C 42 s( 35.17%)p 1.84( 64.79%)d 0.00( 0.04%) -0.0000 0.5930 -0.0081 0.0005 -0.1972 0.0113 -0.6966 -0.0314 -0.3499 0.0150 0.0076 0.0059 0.0134 -0.0108 -0.0024 ( 50.00%) 0.7071* C 43 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5932 -0.0076 0.0006 0.2224 0.0199 0.6733 -0.0026 0.3788 0.0303 0.0067 0.0045 0.0119 -0.0130 -0.0047 62. (1.65945) BD ( 2) C 42 - C 43 ( 50.21%) 0.7086* C 42 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0006 0.0010 0.0002 0.8342 -0.0104 0.0393 -0.0004 -0.5495 0.0069 -0.0076 -0.0076 0.0044 -0.0075 0.0144 ( 49.79%) 0.7056* C 43 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0011 0.0006 0.0001 0.8333 -0.0114 0.0358 -0.0006 -0.5511 0.0074 0.0168 0.0008 -0.0110 -0.0011 -0.0008 63. (1.98249) BD ( 1) C 42 - H 49 ( 61.95%) 0.7871* C 42 s( 29.52%)p 2.39( 70.43%)d 0.00( 0.05%) -0.0003 0.5431 0.0127 -0.0011 0.4624 -0.0088 -0.0207 0.0005 0.6999 -0.0124 -0.0004 0.0188 -0.0007 0.0054 0.0122 ( 38.05%) 0.6169* H 49 s(100.00%) 1.0000 0.0014 64. (1.98089) BD ( 1) C 43 - C 44 ( 49.94%) 0.7067* C 43 s( 35.08%)p 1.85( 64.88%)d 0.00( 0.04%) -0.0000 0.5923 -0.0076 0.0006 -0.4434 -0.0089 0.0032 -0.0317 -0.6715 -0.0153 -0.0018 0.0165 -0.0025 0.0039 0.0102 ( 50.06%) 0.7075* C 44 s( 35.13%)p 1.85( 64.83%)d 0.00( 0.04%) -0.0000 0.5927 -0.0078 0.0006 0.4512 0.0094 -0.0487 -0.0330 0.6641 0.0124 0.0003 0.0165 0.0007 0.0041 0.0101 65. (1.98335) BD ( 1) C 43 - H 48 ( 61.86%) 0.7865* C 43 s( 29.68%)p 2.37( 70.27%)d 0.00( 0.05%) 0.0003 -0.5447 -0.0122 0.0010 -0.2418 0.0042 0.7374 -0.0130 -0.3167 0.0054 0.0100 -0.0050 0.0130 0.0141 0.0065 ( 38.14%) 0.6176* H 48 s(100.00%) -1.0000 -0.0014 66. (1.97987) BD ( 1) C 44 - C 45 ( 49.82%) 0.7058* C 44 s( 35.33%)p 1.83( 64.63%)d 0.00( 0.04%) -0.0000 0.5943 -0.0081 0.0008 -0.2391 -0.0202 0.6986 -0.0009 -0.3160 -0.0294 -0.0077 0.0042 -0.0098 -0.0138 -0.0064 ( 50.18%) 0.7084* C 45 s( 35.67%)p 1.80( 64.29%)d 0.00( 0.04%) -0.0001 0.5972 -0.0120 -0.0002 0.2269 -0.0101 -0.7097 -0.0301 0.2938 -0.0180 -0.0092 0.0053 -0.0118 -0.0107 -0.0042 67. (1.67588) BD ( 2) C 44 - C 45 ( 50.50%) 0.7106* C 44 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0011 0.0008 0.0002 0.8271 -0.0107 0.0285 -0.0009 -0.5608 0.0068 0.0166 0.0009 -0.0113 -0.0009 -0.0006 ( 49.50%) 0.7036* C 45 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0057 0.0014 0.0001 0.8213 -0.0049 0.0219 -0.0024 -0.5697 0.0051 -0.0091 0.0059 0.0063 0.0086 -0.0134 68. (1.98247) BD ( 1) C 44 - H 47 ( 61.91%) 0.7868* C 44 s( 29.50%)p 2.39( 70.45%)d 0.00( 0.05%) 0.0003 -0.5430 -0.0127 0.0011 0.2326 -0.0044 0.7121 -0.0128 0.3782 -0.0071 -0.0091 -0.0057 -0.0151 0.0130 0.0042 ( 38.09%) 0.6172* H 47 s(100.00%) -1.0000 -0.0014 69. (1.98151) BD ( 1) C 45 - H 46 ( 62.17%) 0.7885* C 45 s( 29.67%)p 2.37( 70.28%)d 0.00( 0.05%) 0.0003 -0.5445 -0.0125 0.0019 0.4754 -0.0060 -0.0203 0.0086 0.6900 -0.0124 0.0006 -0.0190 0.0008 -0.0057 -0.0114 ( 37.83%) 0.6150* H 46 s(100.00%) -1.0000 -0.0017 70. (1.99881) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 71. (1.99890) CR ( 1) C 2 s(100.00%) 1.0000 0.0002 -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 72. (1.99890) CR ( 1) C 3 s(100.00%) 1.0000 0.0002 -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 73. (1.99881) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 74. (1.99925) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 75. (1.99979) CR ( 1) O 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 76. (1.99901) CR ( 1) C 7 s(100.00%) 1.0000 0.0002 -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 77. (1.99906) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 78. (1.99910) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 79. (1.99910) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0002 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 80. (1.99910) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 0.0002 -0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 81. (1.99906) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 0.0001 0.0000 -0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 82. (1.99900) CR ( 1) C 18 s(100.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 0.0001 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 83. (1.99904) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0002 0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 84. (1.99909) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 85. (1.99910) CR ( 1) C 21 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 86. (1.99909) CR ( 1) C 22 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 87. (1.99904) CR ( 1) C 23 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 88. (1.99900) CR ( 1) C 29 s(100.00%) 1.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 89. (1.99904) CR ( 1) C 30 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 90. (1.99909) CR ( 1) C 31 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 91. (1.99910) CR ( 1) C 32 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 92. (1.99909) CR ( 1) C 33 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 93. (1.99904) CR ( 1) C 34 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0002 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 94. (1.99901) CR ( 1) C 40 s(100.00%) 1.0000 0.0002 -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 95. (1.99906) CR ( 1) C 41 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0002 -0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 96. (1.99910) CR ( 1) C 42 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 97. (1.99910) CR ( 1) C 43 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 98. (1.99910) CR ( 1) C 44 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 99. (1.99906) CR ( 1) C 45 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 -0.0001 -0.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 100. (1.97721) LP ( 1) O 6 s( 56.34%)p 0.77( 43.61%)d 0.00( 0.05%) -0.0004 0.7506 0.0059 0.0006 0.0000 0.0000 0.0000 0.0000 0.6604 -0.0003 0.0013 0.0000 0.0000 0.0019 -0.0227 101. (1.87419) LP ( 2) O 6 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 -0.3926 -0.0064 0.9185 0.0095 0.0000 0.0000 0.0000 0.0179 -0.0428 0.0000 0.0000 102. (0.00618) RY*( 1) C 1 s( 0.01%)p 1.00( 96.77%)d 0.03( 3.22%) 0.0000 0.0064 0.0062 -0.0032 0.0030 0.2440 0.0051 0.4970 -0.0069 0.8131 -0.0501 0.1066 -0.1077 0.0726 0.0388 103. (0.00392) RY*( 2) C 1 s( 7.57%)p11.60( 87.84%)d 0.61( 4.58%) -0.0000 -0.0085 0.2750 -0.0060 0.0090 0.3391 -0.0239 -0.7819 -0.0097 0.3890 0.0434 -0.0432 0.1414 0.0652 0.1336 104. (0.00176) RY*( 3) C 1 s( 0.79%)p99.99( 92.17%)d 8.89( 7.04%) 0.0000 0.0038 0.0888 0.0030 -0.0021 -0.8634 -0.0009 -0.1709 -0.0111 0.3833 0.1286 -0.1574 -0.1340 -0.1050 -0.0080 105. (0.00075) RY*( 4) C 1 s( 74.12%)p 0.06( 4.69%)d 0.29( 21.18%) -0.0000 0.0055 0.8598 0.0436 0.0056 -0.0834 0.0010 0.1734 -0.0169 -0.0979 -0.3178 0.1293 0.1308 0.0469 -0.2736 106. (0.00055) RY*( 5) C 1 s( 14.95%)p 0.49( 7.38%)d 5.19( 77.67%) 0.0000 0.0017 0.3806 0.0682 -0.0186 0.2081 -0.0007 0.1225 0.0074 -0.1227 0.5669 -0.2807 -0.5257 -0.2625 0.1770 107. (0.00019) RY*( 6) C 1 s( 1.83%)p 0.45( 0.83%)d53.13( 97.34%) 0.0000 0.0033 0.0375 0.1300 -0.0019 -0.0370 -0.0020 0.0419 0.0076 -0.0714 -0.3041 -0.5160 -0.2285 0.6792 0.3182 108. (0.00015) RY*( 7) C 1 s( 5.68%)p 0.97( 5.49%)d15.64( 88.83%) 0.0000 0.0101 0.1387 0.1936 0.0080 -0.1394 -0.0045 0.1810 0.0041 -0.0511 0.4421 0.2459 0.5311 0.2414 0.5403 109. (0.00008) RY*( 8) C 1 s( 22.95%)p 0.16( 3.57%)d 3.20( 73.48%) 110. (0.00006) RY*( 9) C 1 s( 59.23%)p 0.02( 1.34%)d 0.67( 39.43%) 111. (0.00002) RY*(10) C 1 s( 12.89%)p 0.00( 0.06%)d 6.75( 87.05%) 112. (0.00547) RY*( 1) C 2 s( 0.54%)p99.99( 95.59%)d 7.17( 3.87%) 0.0000 0.0041 0.0725 -0.0107 -0.0038 -0.7334 -0.0086 0.1382 0.0014 -0.6315 0.0524 0.1754 -0.0123 0.0127 0.0696 113. (0.00414) RY*( 2) C 2 s( 2.41%)p37.41( 90.26%)d 3.04( 7.33%) -0.0000 -0.0074 0.1548 -0.0108 0.0093 0.4698 -0.0169 -0.5126 -0.0133 -0.6470 -0.0471 0.0254 -0.2293 -0.0253 -0.1311 114. (0.00190) RY*( 3) C 2 s( 0.02%)p99.99( 94.45%)d99.99( 5.53%) -0.0000 -0.0058 -0.0084 0.0105 -0.0023 -0.4283 0.0043 -0.7968 -0.0110 0.3550 -0.0620 0.1886 0.0033 -0.0300 -0.1221 115. (0.00059) RY*( 4) C 2 s( 77.34%)p 0.05( 3.48%)d 0.25( 19.18%) 0.0000 0.0030 0.8752 0.0856 0.0062 -0.0713 0.0040 0.0211 0.0024 0.1710 0.2694 -0.1978 -0.2311 -0.0968 0.1317 116. (0.00052) RY*( 5) C 2 s( 0.96%)p 1.78( 1.71%)d99.99( 97.33%) -0.0000 0.0010 0.0932 -0.0300 -0.0001 0.0706 -0.0139 0.1078 0.0089 -0.0157 0.2192 0.3058 0.3442 -0.7066 -0.4626 117. (0.00047) RY*( 6) C 2 s( 18.12%)p 0.13( 2.29%)d 4.39( 79.59%) 0.0000 0.0030 0.4247 -0.0285 -0.0106 0.0526 -0.0153 0.1374 0.0085 0.0288 -0.6115 0.3298 0.2966 0.3729 -0.2936 118. (0.00016) RY*( 7) C 2 s( 7.64%)p 0.87( 6.67%)d11.22( 85.69%) -0.0000 0.0069 -0.1066 0.2549 -0.0023 0.0012 -0.0053 0.2155 -0.0119 0.1419 -0.0237 0.4631 -0.7576 -0.0005 -0.2605 119. (0.00007) RY*( 8) C 2 s( 17.68%)p 0.19( 3.40%)d 4.46( 78.93%) 120. (0.00005) RY*( 9) C 2 s( 48.49%)p 0.04( 1.94%)d 1.02( 49.57%) 121. (0.00003) RY*(10) C 2 s( 26.85%)p 0.01( 0.34%)d 2.71( 72.81%) 122. (0.00547) RY*( 1) C 3 s( 0.54%)p99.99( 95.59%)d 7.17( 3.87%) 0.0000 0.0041 0.0725 -0.0107 0.0038 0.7334 0.0086 -0.1382 0.0014 -0.6315 0.0524 -0.1754 0.0123 0.0127 0.0696 123. (0.00414) RY*( 2) C 3 s( 2.41%)p37.41( 90.26%)d 3.04( 7.33%) -0.0000 -0.0074 0.1548 -0.0108 -0.0093 -0.4698 0.0169 0.5126 -0.0133 -0.6470 -0.0471 -0.0254 0.2293 -0.0253 -0.1311 124. (0.00190) RY*( 3) C 3 s( 0.02%)p99.99( 94.45%)d99.99( 5.53%) -0.0000 -0.0058 -0.0084 0.0105 0.0023 0.4283 -0.0043 0.7968 -0.0110 0.3550 -0.0620 -0.1886 -0.0033 -0.0300 -0.1221 125. (0.00059) RY*( 4) C 3 s( 77.34%)p 0.05( 3.48%)d 0.25( 19.18%) 0.0000 0.0030 0.8752 0.0856 -0.0062 0.0713 -0.0040 -0.0211 0.0024 0.1710 0.2694 0.1978 0.2311 -0.0968 0.1317 126. (0.00052) RY*( 5) C 3 s( 0.96%)p 1.78( 1.71%)d99.99( 97.33%) 0.0000 0.0010 0.0932 -0.0300 0.0001 -0.0706 0.0139 -0.1078 0.0089 -0.0157 0.2192 -0.3058 -0.3442 -0.7066 -0.4626 127. (0.00047) RY*( 6) C 3 s( 18.12%)p 0.13( 2.29%)d 4.39( 79.59%) 0.0000 0.0030 0.4247 -0.0285 0.0106 -0.0526 0.0153 -0.1374 0.0085 0.0288 -0.6115 -0.3298 -0.2966 0.3729 -0.2936 128. (0.00016) RY*( 7) C 3 s( 7.64%)p 0.87( 6.67%)d11.22( 85.69%) -0.0000 0.0069 -0.1066 0.2549 0.0023 -0.0012 0.0053 -0.2155 -0.0119 0.1419 -0.0237 -0.4631 0.7576 -0.0005 -0.2605 129. (0.00007) RY*( 8) C 3 s( 17.68%)p 0.19( 3.40%)d 4.46( 78.93%) 130. (0.00005) RY*( 9) C 3 s( 48.49%)p 0.04( 1.94%)d 1.02( 49.57%) 131. (0.00003) RY*(10) C 3 s( 26.85%)p 0.01( 0.34%)d 2.71( 72.81%) 132. (0.00618) RY*( 1) C 4 s( 0.01%)p 1.00( 96.77%)d 0.03( 3.22%) 0.0000 0.0064 0.0062 -0.0032 -0.0030 -0.2440 -0.0051 -0.4970 -0.0069 0.8131 -0.0501 -0.1066 0.1077 0.0726 0.0388 133. (0.00392) RY*( 2) C 4 s( 7.57%)p11.60( 87.84%)d 0.61( 4.58%) -0.0000 -0.0085 0.2750 -0.0060 -0.0090 -0.3391 0.0239 0.7819 -0.0097 0.3890 0.0434 0.0432 -0.1414 0.0652 0.1336 134. (0.00176) RY*( 3) C 4 s( 0.79%)p99.99( 92.17%)d 8.89( 7.04%) -0.0000 0.0038 0.0888 0.0030 0.0021 0.8634 0.0009 0.1709 -0.0111 0.3833 0.1286 0.1574 0.1340 -0.1050 -0.0080 135. (0.00075) RY*( 4) C 4 s( 74.12%)p 0.06( 4.69%)d 0.29( 21.18%) -0.0000 0.0055 0.8598 0.0436 -0.0056 0.0834 -0.0010 -0.1734 -0.0169 -0.0979 -0.3178 -0.1293 -0.1308 0.0469 -0.2736 136. (0.00055) RY*( 5) C 4 s( 14.95%)p 0.49( 7.38%)d 5.19( 77.67%) 0.0000 0.0017 0.3806 0.0682 0.0186 -0.2081 0.0007 -0.1225 0.0074 -0.1227 0.5669 0.2807 0.5257 -0.2625 0.1770 137. (0.00019) RY*( 6) C 4 s( 1.83%)p 0.45( 0.83%)d53.13( 97.34%) 0.0000 0.0033 0.0375 0.1300 0.0019 0.0370 0.0020 -0.0419 0.0076 -0.0714 -0.3041 0.5160 0.2285 0.6792 0.3182 138. (0.00015) RY*( 7) C 4 s( 5.68%)p 0.97( 5.49%)d15.64( 88.83%) 0.0000 0.0101 0.1387 0.1936 -0.0080 0.1394 0.0045 -0.1810 0.0041 -0.0511 0.4421 -0.2459 -0.5311 0.2414 0.5403 139. (0.00008) RY*( 8) C 4 s( 22.95%)p 0.16( 3.57%)d 3.20( 73.48%) 140. (0.00006) RY*( 9) C 4 s( 59.23%)p 0.02( 1.34%)d 0.67( 39.43%) 141. (0.00002) RY*(10) C 4 s( 12.89%)p 0.00( 0.06%)d 6.75( 87.05%) 142. (0.01706) RY*( 1) C 5 s( 14.39%)p 5.94( 85.47%)d 0.01( 0.14%) 0.0000 0.0637 0.3705 -0.0506 0.0000 -0.0000 -0.0000 0.0000 0.0605 -0.9225 -0.0042 -0.0000 0.0000 0.0102 0.0362 143. (0.00448) RY*( 2) C 5 s( 0.00%)p 1.00( 72.48%)d 0.38( 27.52%) -0.0000 0.0000 0.0000 0.0000 0.0035 -0.3131 -0.0110 0.7916 -0.0000 0.0000 -0.0000 0.1808 -0.4924 -0.0000 -0.0000 144. (0.00190) RY*( 3) C 5 s( 0.00%)p 1.00( 27.63%)d 2.62( 72.37%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0039 -0.0697 0.0271 0.5203 0.0000 -0.0000 0.0000 -0.4753 0.7056 0.0000 0.0000 145. (0.00179) RY*( 4) C 5 s( 68.15%)p 0.15( 10.01%)d 0.32( 21.84%) 0.0000 -0.0061 0.8210 0.0865 -0.0000 0.0000 0.0000 -0.0000 0.0554 0.3115 -0.1732 0.0000 -0.0000 -0.0524 -0.4308 146. (0.00130) RY*( 5) C 5 s( 0.00%)p 1.00( 15.26%)d 5.55( 84.74%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0389 -0.3880 -0.0115 -0.0203 0.0000 -0.0000 0.0000 0.7740 0.4983 0.0000 0.0000 147. (0.00062) RY*( 6) C 5 s( 0.81%)p 0.07( 0.05%)d99.99( 99.13%) 0.0000 0.0000 0.0816 -0.0382 -0.0000 0.0000 0.0000 -0.0000 0.0047 0.0229 0.7054 0.0000 -0.0000 -0.7019 -0.0333 148. (0.00018) RY*( 7) C 5 s( 75.92%)p 0.00( 0.00%)d 0.32( 24.08%) 0.0000 0.0043 0.1016 0.8654 0.0000 -0.0000 -0.0000 0.0000 -0.0016 0.0030 0.3384 -0.0000 0.0000 0.2956 0.1972 149. (0.00014) RY*( 8) C 5 s( 0.00%)p 1.00( 84.85%)d 0.18( 15.15%) -0.0000 0.0000 0.0000 0.0000 0.0011 0.8639 -0.0029 0.3197 -0.0000 0.0000 -0.0000 0.3754 0.1026 -0.0000 -0.0000 150. (0.00010) RY*( 9) C 5 s( 27.64%)p 0.16( 4.54%)d 2.45( 67.81%) -0.0000 -0.0198 0.4093 -0.3295 -0.0000 0.0000 0.0000 -0.0000 -0.0109 0.2129 0.1179 0.0000 -0.0000 0.1530 0.8005 151. (0.00002) RY*(10) C 5 s( 13.13%)p 0.00( 0.02%)d 6.62( 86.85%) 152. (0.00266) RY*( 1) O 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0060 -0.3850 -0.0091 0.9228 0.0000 0.0000 0.0000 -0.0076 0.0101 0.0000 0.0000 153. (0.00043) RY*( 2) O 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0090 0.9226 0.0068 0.3848 0.0000 0.0000 0.0000 -0.0242 0.0029 0.0000 0.0000 154. (0.00033) RY*( 3) O 6 s( 56.15%)p 0.55( 30.91%)d 0.23( 12.94%) -0.0000 0.0129 0.7348 -0.1461 0.0000 0.0000 0.0000 0.0000 -0.0336 -0.5550 -0.0075 0.0000 0.0000 -0.0269 -0.3586 155. (0.00014) RY*( 4) O 6 s( 69.25%)p 0.09( 6.53%)d 0.35( 24.22%) 0.0000 -0.0085 0.2098 0.8052 0.0000 0.0000 0.0000 0.0000 0.0237 -0.2544 0.0314 0.0000 0.0000 0.0323 0.4901 156. (0.00009) RY*( 5) O 6 s( 42.78%)p 1.14( 48.79%)d 0.20( 8.43%) 157. (0.00004) RY*( 6) O 6 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 158. (0.00003) RY*( 7) O 6 s( 0.84%)p 0.91( 0.77%)d99.99( 98.39%) 159. (0.00001) RY*( 8) O 6 s( 0.15%)p 0.06( 0.01%)d99.99( 99.84%) 160. (0.00001) RY*( 9) O 6 s( 30.86%)p 0.43( 13.35%)d 1.81( 55.79%) 161. (0.00000) RY*(10) O 6 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 162. (0.00545) RY*( 1) C 7 s( 1.51%)p61.45( 92.82%)d 3.75( 5.67%) -0.0000 -0.0011 0.1217 0.0169 0.0054 0.2799 -0.0176 -0.8155 -0.0072 -0.4296 0.1072 -0.0504 -0.1524 0.1036 0.0931 163. (0.00511) RY*( 2) C 7 s( 0.04%)p99.99( 96.51%)d91.51( 3.45%) 0.0000 0.0017 0.0172 -0.0088 -0.0087 0.0670 -0.0046 0.4738 0.0033 -0.8579 -0.0070 -0.0474 0.1344 0.0639 0.1003 164. (0.00141) RY*( 3) C 7 s( 1.39%)p59.99( 83.34%)d10.99( 15.27%) -0.0000 0.0009 0.1161 0.0201 -0.0018 -0.8722 0.0040 -0.1952 -0.0075 -0.1857 0.2517 0.1728 0.0624 -0.2281 0.0598 165. (0.00067) RY*( 4) C 7 s( 18.90%)p 0.23( 4.40%)d 4.06( 76.70%) 0.0000 0.0001 0.4347 -0.0017 -0.0098 0.1747 -0.0024 0.0961 -0.0012 0.0647 -0.2007 0.3607 -0.2058 -0.4263 0.6104 166. (0.00060) RY*( 5) C 7 s( 60.34%)p 0.07( 4.31%)d 0.59( 35.34%) 0.0000 0.0009 0.7766 -0.0198 0.0005 0.1436 -0.0006 0.1296 0.0076 0.0750 0.4421 -0.0878 0.1066 0.0252 -0.3718 167. (0.00036) RY*( 6) C 7 s( 17.36%)p 0.56( 9.79%)d 4.20( 72.85%) -0.0000 0.0006 0.4147 -0.0400 0.0122 -0.3107 0.0076 -0.0321 -0.0047 0.0112 -0.6404 -0.3173 -0.1124 0.4500 0.0509 168. (0.00011) RY*( 7) C 7 s( 18.48%)p 0.18( 3.32%)d 4.23( 78.20%) -0.0000 0.0017 0.0704 0.4241 -0.0015 0.0698 0.0129 -0.1488 -0.0071 0.0776 -0.1313 0.0600 0.8493 0.0542 0.1919 169. (0.00010) RY*( 8) C 7 s( 19.58%)p 0.14( 2.74%)d 3.97( 77.69%) 0.0000 0.0027 0.0422 0.4404 -0.0038 0.0310 0.0012 -0.0412 0.0147 -0.1564 -0.4067 0.3954 -0.1565 -0.2476 -0.6077 170. (0.00005) RY*( 9) C 7 s( 45.08%)p 0.06( 2.80%)d 1.16( 52.13%) 171. (0.00002) RY*(10) C 7 s( 17.36%)p 0.00( 0.05%)d 4.76( 82.58%) 172. (0.00472) RY*( 1) C 8 s( 0.03%)p99.99( 93.42%)d99.99( 6.54%) -0.0000 -0.0099 0.0143 0.0047 -0.0050 -0.2535 -0.0264 -0.8294 0.0097 0.4258 -0.1157 -0.0387 0.1920 0.0960 0.0668 173. (0.00289) RY*( 2) C 8 s( 0.58%)p99.99( 97.93%)d 2.55( 1.49%) -0.0000 -0.0119 0.0728 0.0195 0.0143 -0.6337 -0.0149 0.4962 -0.0188 0.5751 0.0120 -0.0216 -0.0396 0.0736 0.0854 174. (0.00085) RY*( 3) C 8 s( 2.39%)p36.00( 86.03%)d 4.85( 11.58%) 0.0000 0.0041 0.1539 0.0135 0.0001 -0.6611 0.0025 -0.1012 0.0046 -0.6426 -0.1330 0.1645 0.1007 -0.1941 0.1525 175. (0.00061) RY*( 4) C 8 s( 1.58%)p 2.02( 3.20%)d60.11( 95.22%) 0.0000 0.0012 0.1235 0.0240 -0.0072 -0.1290 0.0013 -0.0170 -0.0044 -0.1224 -0.4811 -0.2827 -0.3062 0.3911 -0.6278 176. (0.00031) RY*( 5) C 8 s( 93.78%)p 0.03( 2.90%)d 0.04( 3.32%) 0.0000 0.0035 0.9635 0.0973 0.0033 0.1554 0.0199 -0.0342 -0.0009 0.0571 0.1468 0.0322 -0.0757 0.0120 0.0686 177. (0.00010) RY*( 6) C 8 s( 2.91%)p 1.19( 3.45%)d32.23( 93.65%) 178. (0.00004) RY*( 7) C 8 s( 0.78%)p 6.42( 5.01%)d99.99( 94.21%) 179. (0.00004) RY*( 8) C 8 s( 59.12%)p 0.01( 0.54%)d 0.68( 40.34%) 180. (0.00001) RY*( 9) C 8 s( 37.19%)p 0.00( 0.11%)d 1.69( 62.70%) 181. (0.00001) RY*(10) C 8 s( 1.67%)p 4.52( 7.55%)d54.38( 90.78%) 182. (0.00484) RY*( 1) C 9 s( 0.29%)p99.99( 92.41%)d25.30( 7.30%) -0.0000 -0.0131 0.0504 0.0134 -0.0175 -0.5305 0.0007 0.0310 0.0266 0.8004 -0.0020 0.1467 -0.0160 -0.1561 -0.1639 183. (0.00287) RY*( 2) C 9 s( 0.19%)p99.99( 98.42%)d 7.30( 1.39%) 0.0000 -0.0003 0.0436 0.0023 0.0009 -0.0096 -0.0399 0.9900 0.0013 -0.0487 -0.0550 0.0074 0.1036 -0.0001 -0.0085 184. (0.00064) RY*( 3) C 9 s( 0.01%)p99.99( 2.83%)d99.99( 97.16%) 0.0000 -0.0001 0.0068 0.0077 -0.0066 0.1386 0.0005 -0.0057 -0.0046 0.0946 0.8170 -0.0679 0.5404 -0.0284 -0.0815 185. (0.00041) RY*( 4) C 9 s( 1.35%)p63.80( 86.07%)d 9.32( 12.58%) -0.0000 0.0003 0.1161 0.0031 0.0081 0.7749 0.0003 0.0307 0.0021 0.5091 -0.1404 -0.1103 -0.1161 0.1692 -0.2276 186. (0.00026) RY*( 5) C 9 s( 96.14%)p 0.01( 1.31%)d 0.03( 2.56%) 0.0000 0.0025 0.9754 0.0996 0.0113 -0.0795 0.0019 -0.0474 -0.0161 -0.0640 0.0097 -0.0351 0.0226 0.0752 0.1344 187. (0.00010) RY*( 6) C 9 s( 0.21%)p 6.88( 1.42%)d99.99( 98.37%) -0.0000 0.0008 -0.0156 0.0427 -0.0005 0.0106 0.0263 -0.1150 -0.0007 0.0135 -0.5493 0.0424 0.8233 0.0183 -0.0446 188. (0.00005) RY*( 7) C 9 s( 55.05%)p 0.01( 0.42%)d 0.81( 44.52%) 189. (0.00001) RY*( 8) C 9 s( 17.90%)p 0.15( 2.70%)d 4.44( 79.40%) 190. (0.00001) RY*( 9) C 9 s( 26.19%)p 0.21( 5.47%)d 2.61( 68.33%) 191. (0.00001) RY*(10) C 9 s( 2.71%)p 3.36( 9.09%)d32.61( 88.21%) 192. (0.00470) RY*( 1) C 10 s( 0.41%)p99.99( 91.70%)d19.45( 7.90%) -0.0000 -0.0129 0.0601 0.0166 -0.0089 -0.2725 0.0274 0.8433 0.0120 0.3614 0.1357 -0.0423 -0.1895 0.1148 0.0984 193. (0.00269) RY*( 2) C 10 s( 0.00%)p 1.00( 98.57%)d 0.01( 1.43%) 0.0000 0.0002 0.0022 0.0000 -0.0189 0.4715 -0.0192 0.4683 0.0303 -0.7365 0.0339 0.0453 -0.0552 -0.0646 -0.0621 194. (0.00062) RY*( 3) C 10 s( 0.00%)p 1.00( 3.66%)d26.35( 96.34%) 0.0000 0.0000 0.0029 0.0016 0.0070 -0.1615 0.0002 -0.0067 0.0044 -0.1019 0.4466 -0.3402 0.2671 0.3501 -0.6741 195. (0.00051) RY*( 4) C 10 s( 0.02%)p99.99( 87.13%)d99.99( 12.85%) 0.0000 0.0002 0.0141 0.0021 -0.0082 -0.7752 -0.0008 -0.0304 -0.0049 -0.5190 0.1292 0.1129 0.1042 -0.1495 0.2566 196. (0.00021) RY*( 5) C 10 s( 96.59%)p 0.00( 0.07%)d 0.03( 3.34%) 0.0000 0.0026 0.9769 0.1079 0.0063 0.0125 -0.0172 -0.0112 -0.0073 0.0049 -0.0872 0.0735 0.1180 -0.0416 -0.0689 197. (0.00010) RY*( 6) C 10 s( 0.01%)p 1.00( 1.48%)d66.71( 98.52%) 0.0000 0.0001 0.0067 -0.0048 -0.0127 0.0630 -0.0127 0.0546 0.0196 -0.0843 -0.2845 -0.3952 0.4614 0.5534 0.4784 198. (0.00005) RY*( 7) C 10 s( 54.49%)p 0.00( 0.17%)d 0.83( 45.34%) 199. (0.00001) RY*( 8) C 10 s( 33.61%)p 0.11( 3.77%)d 1.86( 62.62%) 200. (0.00001) RY*( 9) C 10 s( 13.35%)p 0.34( 4.58%)d 6.15( 82.07%) 201. (0.00000) RY*(10) C 10 s( 1.56%)p 5.77( 9.02%)d57.17( 89.42%) 202. (0.00487) RY*( 1) C 11 s( 0.29%)p99.99( 92.43%)d24.78( 7.28%) -0.0000 -0.0130 0.0508 0.0138 0.0093 0.2641 0.0271 0.8116 -0.0140 -0.4413 -0.1269 -0.0337 0.2042 0.0981 0.0651 203. (0.00288) RY*( 2) C 11 s( 0.23%)p99.99( 98.37%)d 6.17( 1.40%) -0.0000 -0.0004 0.0476 0.0031 0.0192 -0.5001 -0.0216 0.5249 -0.0276 0.6756 -0.0324 0.0521 0.0475 -0.0631 -0.0633 204. (0.00063) RY*( 3) C 11 s( 0.09%)p12.81( 1.14%)d99.99( 98.77%) 0.0000 0.0002 0.0290 0.0070 0.0075 -0.0874 -0.0002 -0.0103 0.0056 -0.0600 0.4391 0.2955 0.3257 -0.4099 0.6584 205. (0.00041) RY*( 4) C 11 s( 0.92%)p95.22( 87.52%)d12.58( 11.56%) 0.0000 0.0003 0.0958 0.0040 -0.0072 -0.7643 -0.0017 -0.0452 -0.0025 -0.5376 0.1886 -0.1094 0.1007 0.1045 -0.2168 206. (0.00026) RY*( 5) C 11 s( 96.55%)p 0.01( 1.08%)d 0.02( 2.36%) 0.0000 0.0023 0.9775 0.1000 -0.0051 0.0938 -0.0160 -0.0292 0.0103 0.0280 0.0413 0.0300 -0.1410 -0.0286 -0.0187 207. (0.00010) RY*( 6) C 11 s( 0.11%)p12.88( 1.46%)d99.99( 98.42%) 0.0000 0.0009 0.0127 0.0312 -0.0128 0.0574 0.0140 -0.0640 0.0182 -0.0809 -0.2636 0.4445 0.3469 -0.5520 -0.5406 208. (0.00005) RY*( 7) C 11 s( 54.70%)p 0.01( 0.35%)d 0.82( 44.96%) 209. (0.00001) RY*( 8) C 11 s( 4.76%)p 1.71( 8.16%)d18.29( 87.08%) 210. (0.00000) RY*( 9) C 11 s( 3.03%)p 3.16( 9.56%)d28.90( 87.42%) 211. (0.00001) RY*(10) C 11 s( 39.36%)p 0.00( 0.07%)d 1.54( 60.58%) 212. (0.00471) RY*( 1) C 12 s( 0.08%)p99.99( 93.08%)d87.55( 6.85%) 0.0000 -0.0102 0.0241 0.0099 0.0151 0.5502 -0.0065 0.0115 -0.0237 -0.7919 0.0111 0.1424 -0.0253 -0.1562 -0.1517 213. (0.00244) RY*( 2) C 12 s( 0.03%)p99.99( 97.73%)d68.97( 2.24%) 0.0000 0.0126 -0.0103 -0.0078 -0.0006 0.0066 0.0289 -0.9881 -0.0044 -0.0059 -0.0936 0.0016 0.1117 -0.0290 -0.0180 214. (0.00064) RY*( 3) C 12 s( 1.05%)p14.65( 15.32%)d79.92( 83.63%) -0.0000 0.0008 0.0996 0.0234 -0.0102 -0.3215 0.0010 -0.0188 -0.0058 -0.2223 0.7700 -0.0502 0.4872 -0.0036 -0.0582 215. (0.00058) RY*( 4) C 12 s( 1.16%)p68.77( 80.01%)d16.18( 18.83%) -0.0000 -0.0015 0.1077 0.0058 -0.0022 0.7271 0.0022 0.0075 0.0016 0.5209 0.2784 0.0527 0.2729 -0.1462 0.1102 216. (0.00033) RY*( 5) C 12 s( 93.18%)p 0.00( 0.35%)d 0.07( 6.48%) -0.0000 0.0035 0.9605 0.0960 -0.0087 -0.0237 0.0096 -0.0348 0.0165 -0.0352 -0.0253 -0.0439 -0.1854 0.1327 0.1011 217. (0.00010) RY*( 6) C 12 s( 4.47%)p 0.49( 2.18%)d20.90( 93.36%) 218. (0.00005) RY*( 7) C 12 s( 59.38%)p 0.01( 0.74%)d 0.67( 39.88%) 219. (0.00004) RY*( 8) C 12 s( 1.52%)p 2.68( 4.07%)d62.28( 94.41%) 220. (0.00001) RY*( 9) C 12 s( 1.93%)p 2.57( 4.96%)d48.29( 93.11%) 221. (0.00001) RY*(10) C 12 s( 37.25%)p 0.05( 1.71%)d 1.64( 61.04%) 222. (0.00100) RY*( 1) H 13 s(100.00%) -0.0017 1.0000 223. (0.00087) RY*( 1) H 14 s(100.00%) -0.0014 1.0000 224. (0.00085) RY*( 1) H 15 s(100.00%) -0.0014 1.0000 225. (0.00085) RY*( 1) H 16 s(100.00%) -0.0014 1.0000 226. (0.00141) RY*( 1) H 17 s(100.00%) -0.0023 1.0000 227. (0.00547) RY*( 1) C 18 s( 1.88%)p49.10( 92.41%)d 3.03( 5.71%) -0.0000 0.0007 0.1363 0.0155 0.0043 0.2107 -0.0086 -0.4670 0.0146 0.8132 0.0034 -0.1162 0.1341 0.1150 -0.1112 228. (0.00413) RY*( 2) C 18 s( 0.00%)p 1.00( 96.10%)d 0.04( 3.90%) -0.0000 -0.0010 -0.0022 0.0037 -0.0126 0.6112 -0.0058 -0.5846 -0.0013 -0.4954 -0.0813 0.0758 -0.0379 -0.0174 -0.1579 229. (0.00181) RY*( 3) C 18 s( 0.40%)p99.99( 91.82%)d19.65( 7.79%) -0.0000 0.0005 0.0629 0.0024 -0.0096 0.7147 0.0100 0.6175 0.0078 0.1604 -0.0769 0.1967 0.1142 0.1239 0.0697 230. (0.00072) RY*( 4) C 18 s( 90.57%)p 0.04( 3.50%)d 0.07( 5.93%) 0.0000 0.0007 0.9517 -0.0094 0.0056 -0.1384 0.0036 0.0047 -0.0056 -0.1253 -0.1477 0.1584 0.0639 0.0786 -0.0462 231. (0.00068) RY*( 5) C 18 s( 0.36%)p 0.28( 0.10%)d99.99( 99.54%) 0.0000 0.0003 0.0598 -0.0073 -0.0043 0.0114 -0.0081 0.0270 -0.0051 0.0057 0.7480 0.2390 -0.3926 0.3734 -0.2918 232. (0.00040) RY*( 6) C 18 s( 6.08%)p 1.07( 6.53%)d14.36( 87.38%) -0.0000 -0.0013 0.2415 -0.0504 -0.0174 0.2124 -0.0007 0.1388 0.0038 -0.0260 0.2318 -0.7777 -0.3110 -0.3443 0.0066 233. (0.00013) RY*( 7) C 18 s( 0.82%)p 4.95( 4.07%)d99.99( 95.11%) -0.0000 0.0002 0.0727 0.0542 -0.0102 0.0591 0.0104 -0.1680 0.0055 -0.0933 0.3693 -0.0695 0.2458 0.2189 0.8376 234. (0.00010) RY*( 8) C 18 s( 37.58%)p 0.07( 2.77%)d 1.59( 59.65%) 0.0000 0.0028 0.0569 0.6104 -0.0025 0.0416 0.0047 -0.0571 -0.0112 0.1500 0.0554 0.3705 -0.3431 -0.5438 0.2070 235. (0.00004) RY*( 9) C 18 s( 59.59%)p 0.03( 1.79%)d 0.65( 38.62%) 236. (0.00004) RY*(10) C 18 s( 2.73%)p 0.38( 1.03%)d35.20( 96.24%) 237. (0.00482) RY*( 1) C 19 s( 0.05%)p99.99( 93.31%)d99.99( 6.64%) -0.0000 -0.0105 0.0191 0.0064 0.0237 0.8954 -0.0136 -0.3457 0.0080 0.1052 0.1284 -0.0873 -0.0536 -0.1092 0.1659 238. (0.00245) RY*( 2) C 19 s( 0.09%)p99.99( 97.60%)d27.10( 2.32%) -0.0000 -0.0135 0.0228 0.0124 -0.0094 0.2532 -0.0087 0.3824 0.0265 -0.8745 0.0336 -0.1065 0.0746 0.0607 -0.0378 239. (0.00073) RY*( 3) C 19 s( 0.02%)p99.99( 47.15%)d99.99( 52.83%) -0.0000 0.0015 0.0074 0.0128 0.0015 -0.1861 0.0034 -0.5871 0.0031 -0.3034 0.3148 -0.1008 -0.3944 -0.0830 -0.5065 240. (0.00056) RY*( 4) C 19 s( 6.77%)p 6.86( 46.39%)d 6.92( 46.85%) 0.0000 -0.0007 0.2582 0.0314 -0.0008 0.1780 0.0106 0.5824 0.0005 0.3047 0.1308 -0.1554 -0.4112 -0.2429 -0.4463 241. (0.00032) RY*( 5) C 19 s( 89.47%)p 0.03( 2.65%)d 0.09( 7.88%) 0.0000 0.0036 0.9421 0.0843 -0.0140 -0.0403 0.0097 -0.1545 -0.0102 -0.0251 -0.0276 0.0018 0.2081 0.1857 0.0149 242. (0.00010) RY*( 6) C 19 s( 2.79%)p 0.83( 2.32%)d34.07( 94.90%) 243. (0.00005) RY*( 7) C 19 s( 32.39%)p 0.01( 0.45%)d 2.07( 67.16%) 244. (0.00004) RY*( 8) C 19 s( 18.73%)p 0.18( 3.46%)d 4.15( 77.81%) 245. (0.00002) RY*( 9) C 19 s( 32.73%)p 0.14( 4.54%)d 1.92( 62.72%) 246. (0.00001) RY*(10) C 19 s( 17.01%)p 0.13( 2.26%)d 4.75( 80.73%) 247. (0.00489) RY*( 1) C 20 s( 0.28%)p99.99( 92.49%)d26.10( 7.24%) -0.0000 -0.0132 0.0491 0.0136 0.0217 0.6726 0.0045 0.1010 -0.0235 -0.6791 -0.1016 0.2335 -0.0335 -0.0548 -0.0585 248. (0.00293) RY*( 2) C 20 s( 0.19%)p99.99( 98.38%)d 7.50( 1.43%) -0.0000 -0.0008 0.0435 0.0034 0.0264 -0.6440 -0.0209 0.5099 0.0216 -0.5545 0.0326 0.0245 -0.0498 -0.0630 0.0785 249. (0.00062) RY*( 3) C 20 s( 0.01%)p 1.00( 0.09%)d99.99( 99.90%) 0.0000 -0.0001 -0.0003 0.0073 0.0027 0.0138 0.0086 0.0213 0.0041 0.0142 0.4088 0.4546 0.2168 0.6384 0.4131 250. (0.00042) RY*( 4) C 20 s( 0.25%)p99.99( 89.29%)d41.55( 10.46%) 0.0000 0.0001 0.0495 -0.0084 -0.0026 -0.2884 -0.0053 -0.8039 -0.0015 -0.4043 0.2052 0.0285 -0.1640 0.0603 -0.1764 251. (0.00026) RY*( 5) C 20 s( 97.42%)p 0.00( 0.41%)d 0.02( 2.17%) 0.0000 0.0025 0.9819 0.0999 -0.0143 0.0309 -0.0021 0.0178 0.0136 0.0494 0.0465 -0.1241 0.0568 0.0260 0.0160 252. (0.00010) RY*( 6) C 20 s( 0.07%)p22.48( 1.51%)d99.99( 98.42%) 0.0000 0.0009 0.0217 0.0141 -0.0175 0.0708 0.0137 -0.0756 -0.0143 0.0607 0.2882 0.1023 -0.4188 -0.5381 0.6525 253. (0.00005) RY*( 7) C 20 s( 53.77%)p 0.01( 0.40%)d 0.85( 45.83%) 254. (0.00000) RY*( 8) C 20 s( 2.04%)p 4.55( 9.26%)d43.58( 88.71%) 255. (0.00001) RY*( 9) C 20 s( 44.79%)p 0.03( 1.51%)d 1.20( 53.69%) 256. (0.00001) RY*(10) C 20 s( 1.23%)p 5.54( 6.80%)d75.05( 91.98%) 257. (0.00472) RY*( 1) C 21 s( 0.43%)p99.99( 91.72%)d18.15( 7.84%) -0.0000 -0.0130 0.0621 0.0170 -0.0072 -0.2221 0.0159 0.4881 -0.0262 -0.7929 0.0091 -0.1354 0.1520 0.1283 -0.1431 258. (0.00269) RY*( 2) C 21 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0011 0.0001 0.0373 -0.9192 -0.0064 0.1417 -0.0142 0.3447 -0.0612 0.0821 0.0051 0.0152 -0.0620 259. (0.00062) RY*( 3) C 21 s( 0.04%)p86.33( 3.27%)d99.99( 96.69%) 0.0000 -0.0000 0.0184 0.0062 -0.0023 0.0536 -0.0073 0.1526 -0.0033 0.0803 0.7253 0.3151 -0.3319 0.4281 -0.2195 260. (0.00048) RY*( 4) C 21 s( 0.00%)p 1.00( 87.25%)d 0.15( 12.74%) -0.0000 0.0000 0.0068 0.0007 -0.0034 -0.2739 -0.0075 -0.7928 -0.0036 -0.4110 0.1209 -0.0405 -0.2138 -0.0730 -0.2452 261. (0.00021) RY*( 5) C 21 s( 96.42%)p 0.00( 0.06%)d 0.04( 3.52%) 0.0000 0.0028 0.9758 0.1099 0.0047 0.0047 -0.0099 -0.0042 0.0164 0.0119 0.0084 0.0956 -0.0521 -0.1255 0.0868 262. (0.00010) RY*( 6) C 21 s( 0.00%)p 1.00( 1.51%)d65.13( 98.49%) -0.0000 0.0001 0.0017 0.0020 -0.0247 0.1138 0.0039 -0.0092 0.0093 -0.0372 -0.5022 0.6847 0.0616 0.1388 -0.4907 263. (0.00005) RY*( 7) C 21 s( 54.69%)p 0.00( 0.19%)d 0.83( 45.12%) 264. (0.00001) RY*( 8) C 21 s( 4.01%)p 1.83( 7.33%)d22.11( 88.66%) 265. (0.00001) RY*( 9) C 21 s( 42.72%)p 0.04( 1.53%)d 1.30( 55.75%) 266. (0.00001) RY*(10) C 21 s( 1.72%)p 5.07( 8.73%)d51.96( 89.54%) 267. (0.00486) RY*( 1) C 22 s( 0.29%)p99.99( 92.43%)d25.52( 7.28%) -0.0000 -0.0132 0.0500 0.0135 -0.0294 -0.8848 0.0126 0.3643 -0.0040 -0.0878 0.1337 -0.0826 -0.0573 -0.1175 0.1761 268. (0.00292) RY*( 2) C 22 s( 0.18%)p99.99( 98.40%)d 7.70( 1.41%) -0.0000 -0.0005 0.0427 0.0028 -0.0103 0.2481 -0.0144 0.3773 0.0360 -0.8823 -0.0206 0.0921 -0.0454 -0.0508 0.0240 269. (0.00062) RY*( 3) C 22 s( 0.02%)p99.99( 3.87%)d99.99( 96.11%) -0.0000 0.0000 0.0125 0.0003 -0.0022 0.0600 -0.0072 0.1661 -0.0034 0.0863 -0.2908 0.1720 0.5845 0.2593 0.6619 270. (0.00041) RY*( 4) C 22 s( 0.73%)p99.99( 84.92%)d19.72( 14.36%) 0.0000 0.0001 0.0852 0.0034 0.0043 0.2787 0.0058 0.7751 0.0034 0.4131 0.2745 0.1029 -0.1364 0.1556 -0.1218 271. (0.00026) RY*( 5) C 22 s( 96.82%)p 0.01( 0.86%)d 0.02( 2.32%) 0.0000 0.0024 0.9787 0.1014 0.0184 -0.0239 -0.0071 -0.0873 0.0013 -0.0009 -0.0794 0.0191 0.0621 0.0408 -0.1050 272. (0.00010) RY*( 6) C 22 s( 0.12%)p12.14( 1.48%)d99.99( 98.40%) 0.0000 0.0007 0.0154 0.0313 0.0068 -0.0261 0.0096 -0.0385 -0.0237 0.1090 -0.2183 0.7961 -0.3556 -0.3877 0.1606 273. (0.00005) RY*( 7) C 22 s( 54.72%)p 0.01( 0.41%)d 0.82( 44.87%) 274. (0.00001) RY*( 8) C 22 s( 42.59%)p 0.05( 1.96%)d 1.30( 55.45%) 275. (0.00001) RY*( 9) C 22 s( 3.56%)p 2.10( 7.46%)d25.03( 88.98%) 276. (0.00001) RY*(10) C 22 s( 1.02%)p 8.20( 8.34%)d89.08( 90.64%) 277. (0.00479) RY*( 1) C 23 s( 0.05%)p99.99( 93.25%)d99.99( 6.70%) 0.0000 -0.0109 0.0175 0.0068 -0.0155 -0.6698 -0.0054 -0.1354 0.0235 0.6817 -0.1013 0.2247 -0.0287 -0.0439 -0.0593 278. (0.00253) RY*( 2) C 23 s( 0.08%)p99.99( 97.83%)d26.95( 2.09%) -0.0000 -0.0126 0.0225 0.0106 0.0200 -0.6652 -0.0166 0.4707 0.0149 -0.5597 -0.0250 -0.0179 0.0735 0.0719 -0.0967 279. (0.00065) RY*( 3) C 23 s( 1.42%)p10.26( 14.60%)d59.02( 83.98%) -0.0000 0.0005 0.1152 0.0310 0.0040 0.1076 0.0110 0.3239 0.0032 0.1712 0.3999 0.3986 0.2224 0.6079 0.3193 280. (0.00057) RY*( 4) C 23 s( 4.27%)p18.39( 78.52%)d 4.03( 17.21%) -0.0000 -0.0002 0.2061 0.0144 0.0005 -0.2238 0.0021 -0.7678 -0.0043 -0.3816 0.0127 0.1531 0.1549 0.1973 0.2926 281. (0.00036) RY*( 5) C 23 s( 89.49%)p 0.02( 1.80%)d 0.10( 8.71%) -0.0000 0.0041 0.9414 0.0932 0.0058 0.0503 0.0070 0.0815 -0.0181 0.0917 -0.0090 -0.2076 0.0664 -0.0415 -0.1944 282. (0.00010) RY*( 6) C 23 s( 3.40%)p 0.62( 2.09%)d27.80( 94.51%) 283. (0.00004) RY*( 7) C 23 s( 44.55%)p 0.06( 2.88%)d 1.18( 52.56%) 284. (0.00004) RY*( 8) C 23 s( 9.73%)p 0.25( 2.45%)d 9.03( 87.82%) 285. (0.00002) RY*( 9) C 23 s( 32.36%)p 0.12( 3.83%)d 1.97( 63.81%) 286. (0.00001) RY*(10) C 23 s( 14.69%)p 0.20( 2.87%)d 5.61( 82.44%) 287. (0.00091) RY*( 1) H 24 s(100.00%) -0.0016 1.0000 288. (0.00085) RY*( 1) H 25 s(100.00%) -0.0014 1.0000 289. (0.00083) RY*( 1) H 26 s(100.00%) -0.0014 1.0000 290. (0.00085) RY*( 1) H 27 s(100.00%) -0.0014 1.0000 291. (0.00098) RY*( 1) H 28 s(100.00%) -0.0017 1.0000 292. (0.00547) RY*( 1) C 29 s( 1.88%)p49.10( 92.41%)d 3.03( 5.71%) -0.0000 0.0007 0.1363 0.0155 -0.0043 -0.2107 0.0086 0.4670 0.0146 0.8132 0.0034 0.1162 -0.1341 0.1150 -0.1112 293. (0.00413) RY*( 2) C 29 s( 0.00%)p 1.00( 96.10%)d 0.04( 3.90%) -0.0000 -0.0010 -0.0022 0.0037 0.0126 -0.6112 0.0058 0.5846 -0.0013 -0.4954 -0.0813 -0.0758 0.0379 -0.0174 -0.1579 294. (0.00181) RY*( 3) C 29 s( 0.40%)p99.99( 91.82%)d19.65( 7.79%) -0.0000 0.0005 0.0629 0.0024 0.0096 -0.7147 -0.0100 -0.6175 0.0078 0.1604 -0.0769 -0.1967 -0.1142 0.1239 0.0697 295. (0.00072) RY*( 4) C 29 s( 90.57%)p 0.04( 3.50%)d 0.07( 5.93%) 0.0000 0.0007 0.9517 -0.0094 -0.0056 0.1384 -0.0036 -0.0047 -0.0056 -0.1253 -0.1477 -0.1584 -0.0639 0.0786 -0.0462 296. (0.00068) RY*( 5) C 29 s( 0.36%)p 0.28( 0.10%)d99.99( 99.54%) 0.0000 0.0003 0.0598 -0.0073 0.0043 -0.0114 0.0081 -0.0270 -0.0051 0.0057 0.7480 -0.2390 0.3926 0.3734 -0.2918 297. (0.00040) RY*( 6) C 29 s( 6.08%)p 1.07( 6.53%)d14.36( 87.38%) -0.0000 -0.0013 0.2415 -0.0504 0.0174 -0.2124 0.0007 -0.1388 0.0038 -0.0260 0.2318 0.7777 0.3110 -0.3443 0.0066 298. (0.00013) RY*( 7) C 29 s( 0.82%)p 4.95( 4.07%)d99.99( 95.11%) -0.0000 0.0002 0.0727 0.0542 0.0102 -0.0591 -0.0104 0.1680 0.0055 -0.0933 0.3693 0.0695 -0.2458 0.2189 0.8376 299. (0.00010) RY*( 8) C 29 s( 37.58%)p 0.07( 2.77%)d 1.59( 59.65%) 0.0000 0.0028 0.0569 0.6104 0.0025 -0.0416 -0.0047 0.0571 -0.0112 0.1500 0.0554 -0.3705 0.3431 -0.5438 0.2070 300. (0.00004) RY*( 9) C 29 s( 59.59%)p 0.03( 1.79%)d 0.65( 38.62%) 301. (0.00004) RY*(10) C 29 s( 2.73%)p 0.38( 1.03%)d35.20( 96.24%) 302. (0.00479) RY*( 1) C 30 s( 0.05%)p99.99( 93.25%)d99.99( 6.70%) 0.0000 -0.0109 0.0175 0.0068 0.0155 0.6698 0.0054 0.1354 0.0235 0.6817 -0.1013 -0.2247 0.0287 -0.0439 -0.0593 303. (0.00253) RY*( 2) C 30 s( 0.08%)p99.99( 97.83%)d26.95( 2.09%) 0.0000 -0.0126 0.0225 0.0106 -0.0200 0.6652 0.0166 -0.4707 0.0149 -0.5597 -0.0250 0.0179 -0.0735 0.0719 -0.0967 304. (0.00065) RY*( 3) C 30 s( 1.42%)p10.26( 14.60%)d59.02( 83.98%) 0.0000 0.0005 0.1152 0.0310 -0.0040 -0.1076 -0.0110 -0.3239 0.0032 0.1712 0.3999 -0.3986 -0.2224 0.6079 0.3193 305. (0.00057) RY*( 4) C 30 s( 4.27%)p18.39( 78.52%)d 4.03( 17.21%) -0.0000 -0.0002 0.2061 0.0144 -0.0005 0.2238 -0.0021 0.7678 -0.0043 -0.3816 0.0127 -0.1531 -0.1549 0.1973 0.2926 306. (0.00036) RY*( 5) C 30 s( 89.49%)p 0.02( 1.80%)d 0.10( 8.71%) -0.0000 0.0041 0.9414 0.0932 -0.0058 -0.0503 -0.0070 -0.0815 -0.0181 0.0917 -0.0090 0.2076 -0.0664 -0.0415 -0.1944 307. (0.00010) RY*( 6) C 30 s( 3.40%)p 0.62( 2.09%)d27.80( 94.51%) 308. (0.00004) RY*( 7) C 30 s( 44.55%)p 0.06( 2.88%)d 1.18( 52.56%) 309. (0.00004) RY*( 8) C 30 s( 9.73%)p 0.25( 2.45%)d 9.03( 87.82%) 310. (0.00002) RY*( 9) C 30 s( 32.36%)p 0.12( 3.83%)d 1.97( 63.81%) 311. (0.00001) RY*(10) C 30 s( 14.69%)p 0.20( 2.87%)d 5.61( 82.44%) 312. (0.00486) RY*( 1) C 31 s( 0.29%)p99.99( 92.43%)d25.52( 7.28%) -0.0000 -0.0132 0.0500 0.0135 0.0294 0.8848 -0.0126 -0.3643 -0.0040 -0.0878 0.1337 0.0826 0.0573 -0.1175 0.1761 313. (0.00292) RY*( 2) C 31 s( 0.18%)p99.99( 98.40%)d 7.70( 1.41%) -0.0000 -0.0005 0.0427 0.0028 0.0103 -0.2481 0.0144 -0.3773 0.0360 -0.8823 -0.0206 -0.0921 0.0454 -0.0508 0.0240 314. (0.00062) RY*( 3) C 31 s( 0.02%)p99.99( 3.87%)d99.99( 96.11%) 0.0000 0.0000 0.0125 0.0003 0.0022 -0.0600 0.0072 -0.1661 -0.0034 0.0863 -0.2908 -0.1720 -0.5845 0.2593 0.6619 315. (0.00041) RY*( 4) C 31 s( 0.73%)p99.99( 84.92%)d19.72( 14.36%) -0.0000 0.0001 0.0852 0.0034 -0.0043 -0.2787 -0.0058 -0.7751 0.0034 0.4131 0.2745 -0.1029 0.1364 0.1556 -0.1218 316. (0.00026) RY*( 5) C 31 s( 96.82%)p 0.01( 0.86%)d 0.02( 2.32%) 0.0000 0.0024 0.9787 0.1014 -0.0184 0.0239 0.0071 0.0873 0.0013 -0.0009 -0.0794 -0.0191 -0.0621 0.0408 -0.1050 317. (0.00010) RY*( 6) C 31 s( 0.12%)p12.14( 1.48%)d99.99( 98.40%) 0.0000 0.0007 0.0154 0.0313 -0.0068 0.0261 -0.0096 0.0385 -0.0237 0.1090 -0.2183 -0.7961 0.3556 -0.3877 0.1606 318. (0.00005) RY*( 7) C 31 s( 54.72%)p 0.01( 0.41%)d 0.82( 44.87%) 319. (0.00001) RY*( 8) C 31 s( 42.59%)p 0.05( 1.96%)d 1.30( 55.45%) 320. (0.00001) RY*( 9) C 31 s( 3.56%)p 2.10( 7.46%)d25.03( 88.98%) 321. (0.00001) RY*(10) C 31 s( 1.02%)p 8.20( 8.34%)d89.08( 90.64%) 322. (0.00472) RY*( 1) C 32 s( 0.43%)p99.99( 91.72%)d18.15( 7.84%) 0.0000 -0.0130 0.0621 0.0170 0.0072 0.2221 -0.0159 -0.4881 -0.0262 -0.7929 0.0091 0.1354 -0.1520 0.1283 -0.1431 323. (0.00269) RY*( 2) C 32 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0011 0.0001 -0.0373 0.9192 0.0064 -0.1417 -0.0142 0.3447 -0.0612 -0.0821 -0.0051 0.0152 -0.0620 324. (0.00062) RY*( 3) C 32 s( 0.04%)p86.33( 3.27%)d99.99( 96.69%) -0.0000 -0.0000 0.0184 0.0062 0.0023 -0.0536 0.0073 -0.1526 -0.0033 0.0803 0.7253 -0.3151 0.3319 0.4281 -0.2195 325. (0.00048) RY*( 4) C 32 s( 0.00%)p 1.00( 87.25%)d 0.15( 12.74%) -0.0000 0.0000 0.0068 0.0007 0.0034 0.2739 0.0075 0.7928 -0.0036 -0.4110 0.1209 0.0405 0.2138 -0.0730 -0.2452 326. (0.00021) RY*( 5) C 32 s( 96.42%)p 0.00( 0.06%)d 0.04( 3.52%) -0.0000 0.0028 0.9758 0.1099 -0.0047 -0.0047 0.0099 0.0042 0.0164 0.0119 0.0084 -0.0956 0.0521 -0.1255 0.0868 327. (0.00010) RY*( 6) C 32 s( 0.00%)p 1.00( 1.51%)d65.13( 98.49%) -0.0000 0.0001 0.0017 0.0020 0.0247 -0.1138 -0.0039 0.0092 0.0093 -0.0372 -0.5022 -0.6847 -0.0616 0.1388 -0.4907 328. (0.00005) RY*( 7) C 32 s( 54.69%)p 0.00( 0.19%)d 0.83( 45.12%) 329. (0.00001) RY*( 8) C 32 s( 4.01%)p 1.83( 7.33%)d22.11( 88.66%) 330. (0.00001) RY*( 9) C 32 s( 42.72%)p 0.04( 1.53%)d 1.30( 55.75%) 331. (0.00001) RY*(10) C 32 s( 1.72%)p 5.07( 8.73%)d51.96( 89.54%) 332. (0.00489) RY*( 1) C 33 s( 0.28%)p99.99( 92.49%)d26.10( 7.24%) 0.0000 -0.0132 0.0491 0.0136 -0.0217 -0.6726 -0.0045 -0.1010 -0.0235 -0.6791 -0.1016 -0.2335 0.0335 -0.0548 -0.0585 333. (0.00293) RY*( 2) C 33 s( 0.19%)p99.99( 98.38%)d 7.50( 1.43%) 0.0000 -0.0008 0.0435 0.0034 -0.0264 0.6440 0.0209 -0.5099 0.0216 -0.5545 0.0326 -0.0245 0.0498 -0.0630 0.0785 334. (0.00062) RY*( 3) C 33 s( 0.01%)p 1.00( 0.09%)d99.99( 99.90%) -0.0000 -0.0001 -0.0003 0.0073 -0.0027 -0.0138 -0.0086 -0.0213 0.0041 0.0142 0.4088 -0.4546 -0.2168 0.6384 0.4131 335. (0.00042) RY*( 4) C 33 s( 0.25%)p99.99( 89.29%)d41.55( 10.46%) -0.0000 0.0001 0.0495 -0.0084 0.0026 0.2884 0.0053 0.8039 -0.0015 -0.4043 0.2052 -0.0285 0.1640 0.0603 -0.1764 336. (0.00026) RY*( 5) C 33 s( 97.42%)p 0.00( 0.41%)d 0.02( 2.17%) -0.0000 0.0025 0.9819 0.0999 0.0143 -0.0309 0.0021 -0.0178 0.0136 0.0494 0.0465 0.1241 -0.0568 0.0260 0.0160 337. (0.00010) RY*( 6) C 33 s( 0.07%)p22.48( 1.51%)d99.99( 98.42%) -0.0000 0.0009 0.0217 0.0141 0.0175 -0.0708 -0.0137 0.0756 -0.0143 0.0607 0.2882 -0.1023 0.4188 -0.5381 0.6525 338. (0.00005) RY*( 7) C 33 s( 53.77%)p 0.01( 0.40%)d 0.85( 45.83%) 339. (0.00000) RY*( 8) C 33 s( 2.04%)p 4.55( 9.26%)d43.58( 88.71%) 340. (0.00001) RY*( 9) C 33 s( 44.79%)p 0.03( 1.51%)d 1.20( 53.69%) 341. (0.00001) RY*(10) C 33 s( 1.23%)p 5.54( 6.80%)d75.05( 91.98%) 342. (0.00482) RY*( 1) C 34 s( 0.05%)p99.99( 93.31%)d99.99( 6.64%) 0.0000 -0.0105 0.0191 0.0064 -0.0237 -0.8954 0.0136 0.3457 0.0080 0.1052 0.1284 0.0873 0.0536 -0.1092 0.1659 343. (0.00245) RY*( 2) C 34 s( 0.09%)p99.99( 97.60%)d27.10( 2.32%) -0.0000 -0.0135 0.0228 0.0124 0.0094 -0.2532 0.0087 -0.3824 0.0265 -0.8745 0.0336 0.1065 -0.0746 0.0607 -0.0378 344. (0.00073) RY*( 3) C 34 s( 0.02%)p99.99( 47.15%)d99.99( 52.83%) 0.0000 0.0015 0.0074 0.0128 -0.0015 0.1861 -0.0034 0.5871 0.0031 -0.3034 0.3148 0.1008 0.3944 -0.0830 -0.5065 345. (0.00056) RY*( 4) C 34 s( 6.77%)p 6.86( 46.39%)d 6.92( 46.85%) -0.0000 -0.0007 0.2582 0.0314 0.0008 -0.1780 -0.0106 -0.5824 0.0005 0.3047 0.1308 0.1554 0.4112 -0.2429 -0.4463 346. (0.00032) RY*( 5) C 34 s( 89.47%)p 0.03( 2.65%)d 0.09( 7.88%) -0.0000 0.0036 0.9421 0.0843 0.0140 0.0403 -0.0097 0.1545 -0.0102 -0.0251 -0.0276 -0.0018 -0.2081 0.1857 0.0149 347. (0.00010) RY*( 6) C 34 s( 2.79%)p 0.83( 2.32%)d34.07( 94.90%) 348. (0.00005) RY*( 7) C 34 s( 32.39%)p 0.01( 0.45%)d 2.07( 67.16%) 349. (0.00004) RY*( 8) C 34 s( 18.73%)p 0.18( 3.46%)d 4.15( 77.81%) 350. (0.00002) RY*( 9) C 34 s( 32.73%)p 0.14( 4.54%)d 1.92( 62.72%) 351. (0.00001) RY*(10) C 34 s( 17.01%)p 0.13( 2.26%)d 4.75( 80.73%) 352. (0.00098) RY*( 1) H 35 s(100.00%) -0.0017 1.0000 353. (0.00085) RY*( 1) H 36 s(100.00%) -0.0014 1.0000 354. (0.00083) RY*( 1) H 37 s(100.00%) -0.0014 1.0000 355. (0.00085) RY*( 1) H 38 s(100.00%) -0.0014 1.0000 356. (0.00091) RY*( 1) H 39 s(100.00%) -0.0016 1.0000 357. (0.00545) RY*( 1) C 40 s( 1.51%)p61.45( 92.82%)d 3.75( 5.67%) -0.0000 -0.0011 0.1217 0.0169 -0.0054 -0.2799 0.0176 0.8155 -0.0072 -0.4296 0.1072 0.0504 0.1524 0.1036 0.0931 358. (0.00511) RY*( 2) C 40 s( 0.04%)p99.99( 96.51%)d91.51( 3.45%) 0.0000 0.0017 0.0172 -0.0088 0.0087 -0.0670 0.0046 -0.4738 0.0033 -0.8579 -0.0070 0.0474 -0.1344 0.0639 0.1003 359. (0.00141) RY*( 3) C 40 s( 1.39%)p59.99( 83.34%)d10.99( 15.27%) -0.0000 0.0009 0.1161 0.0201 0.0018 0.8722 -0.0040 0.1952 -0.0075 -0.1857 0.2517 -0.1728 -0.0624 -0.2281 0.0598 360. (0.00067) RY*( 4) C 40 s( 18.90%)p 0.23( 4.40%)d 4.06( 76.70%) 0.0000 0.0001 0.4347 -0.0017 0.0098 -0.1747 0.0024 -0.0961 -0.0012 0.0647 -0.2007 -0.3607 0.2058 -0.4263 0.6104 361. (0.00060) RY*( 5) C 40 s( 60.34%)p 0.07( 4.31%)d 0.59( 35.34%) 0.0000 0.0009 0.7766 -0.0198 -0.0005 -0.1436 0.0006 -0.1296 0.0076 0.0750 0.4421 0.0878 -0.1066 0.0252 -0.3718 362. (0.00036) RY*( 6) C 40 s( 17.36%)p 0.56( 9.79%)d 4.20( 72.85%) -0.0000 0.0006 0.4147 -0.0400 -0.0122 0.3107 -0.0076 0.0321 -0.0047 0.0112 -0.6404 0.3173 0.1124 0.4500 0.0509 363. (0.00011) RY*( 7) C 40 s( 18.48%)p 0.18( 3.32%)d 4.23( 78.20%) -0.0000 0.0017 0.0704 0.4241 0.0015 -0.0698 -0.0129 0.1488 -0.0071 0.0776 -0.1313 -0.0600 -0.8493 0.0542 0.1919 364. (0.00010) RY*( 8) C 40 s( 19.58%)p 0.14( 2.74%)d 3.97( 77.69%) 0.0000 0.0027 0.0422 0.4404 0.0038 -0.0310 -0.0012 0.0412 0.0147 -0.1564 -0.4067 -0.3954 0.1565 -0.2476 -0.6077 365. (0.00005) RY*( 9) C 40 s( 45.08%)p 0.06( 2.80%)d 1.16( 52.13%) 366. (0.00002) RY*(10) C 40 s( 17.36%)p 0.00( 0.05%)d 4.76( 82.58%) 367. (0.00472) RY*( 1) C 41 s( 0.03%)p99.99( 93.42%)d99.99( 6.54%) 0.0000 -0.0099 0.0143 0.0047 0.0050 0.2535 0.0264 0.8294 0.0097 0.4258 -0.1157 0.0387 -0.1920 0.0960 0.0668 368. (0.00289) RY*( 2) C 41 s( 0.58%)p99.99( 97.93%)d 2.55( 1.49%) -0.0000 -0.0119 0.0728 0.0195 -0.0143 0.6337 0.0149 -0.4962 -0.0188 0.5751 0.0120 0.0216 0.0396 0.0736 0.0854 369. (0.00085) RY*( 3) C 41 s( 2.39%)p36.00( 86.03%)d 4.85( 11.58%) 0.0000 0.0041 0.1539 0.0135 -0.0001 0.6611 -0.0025 0.1012 0.0046 -0.6426 -0.1330 -0.1645 -0.1007 -0.1941 0.1525 370. (0.00061) RY*( 4) C 41 s( 1.58%)p 2.02( 3.20%)d60.11( 95.22%) 0.0000 0.0012 0.1235 0.0240 0.0072 0.1290 -0.0013 0.0170 -0.0044 -0.1224 -0.4811 0.2827 0.3062 0.3911 -0.6278 371. (0.00031) RY*( 5) C 41 s( 93.78%)p 0.03( 2.90%)d 0.04( 3.32%) -0.0000 0.0035 0.9635 0.0973 -0.0033 -0.1554 -0.0199 0.0342 -0.0009 0.0571 0.1468 -0.0322 0.0757 0.0120 0.0686 372. (0.00010) RY*( 6) C 41 s( 2.91%)p 1.19( 3.45%)d32.23( 93.65%) 373. (0.00004) RY*( 7) C 41 s( 0.78%)p 6.42( 5.01%)d99.99( 94.21%) 374. (0.00004) RY*( 8) C 41 s( 59.12%)p 0.01( 0.54%)d 0.68( 40.34%) 375. (0.00001) RY*( 9) C 41 s( 37.19%)p 0.00( 0.11%)d 1.69( 62.70%) 376. (0.00001) RY*(10) C 41 s( 1.67%)p 4.52( 7.55%)d54.38( 90.78%) 377. (0.00484) RY*( 1) C 42 s( 0.29%)p99.99( 92.41%)d25.30( 7.30%) -0.0000 -0.0131 0.0504 0.0134 0.0175 0.5305 -0.0007 -0.0310 0.0266 0.8004 -0.0020 -0.1467 0.0160 -0.1561 -0.1639 378. (0.00287) RY*( 2) C 42 s( 0.19%)p99.99( 98.42%)d 7.30( 1.39%) 0.0000 -0.0003 0.0436 0.0023 -0.0009 0.0096 0.0399 -0.9900 0.0013 -0.0487 -0.0550 -0.0074 -0.1036 -0.0001 -0.0085 379. (0.00064) RY*( 3) C 42 s( 0.01%)p99.99( 2.83%)d99.99( 97.16%) 0.0000 -0.0001 0.0068 0.0077 0.0066 -0.1386 -0.0005 0.0057 -0.0046 0.0946 0.8170 0.0679 -0.5404 -0.0284 -0.0815 380. (0.00041) RY*( 4) C 42 s( 1.35%)p63.80( 86.07%)d 9.32( 12.58%) -0.0000 0.0003 0.1161 0.0031 -0.0081 -0.7749 -0.0003 -0.0307 0.0021 0.5091 -0.1404 0.1103 0.1161 0.1692 -0.2276 381. (0.00026) RY*( 5) C 42 s( 96.14%)p 0.01( 1.31%)d 0.03( 2.56%) 0.0000 0.0025 0.9754 0.0996 -0.0113 0.0795 -0.0019 0.0474 -0.0161 -0.0640 0.0097 0.0351 -0.0226 0.0752 0.1344 382. (0.00010) RY*( 6) C 42 s( 0.21%)p 6.88( 1.42%)d99.99( 98.37%) -0.0000 0.0008 -0.0156 0.0427 0.0005 -0.0106 -0.0263 0.1150 -0.0007 0.0135 -0.5493 -0.0424 -0.8233 0.0183 -0.0446 383. (0.00005) RY*( 7) C 42 s( 55.05%)p 0.01( 0.42%)d 0.81( 44.52%) 384. (0.00001) RY*( 8) C 42 s( 17.90%)p 0.15( 2.70%)d 4.44( 79.40%) 385. (0.00001) RY*( 9) C 42 s( 26.19%)p 0.21( 5.47%)d 2.61( 68.33%) 386. (0.00001) RY*(10) C 42 s( 2.71%)p 3.36( 9.09%)d32.61( 88.21%) 387. (0.00470) RY*( 1) C 43 s( 0.41%)p99.99( 91.70%)d19.45( 7.90%) -0.0000 -0.0129 0.0601 0.0166 0.0089 0.2725 -0.0274 -0.8433 0.0120 0.3614 0.1357 0.0423 0.1895 0.1148 0.0984 388. (0.00269) RY*( 2) C 43 s( 0.00%)p 1.00( 98.57%)d 0.01( 1.43%) 0.0000 0.0002 0.0022 0.0000 0.0189 -0.4715 0.0192 -0.4683 0.0303 -0.7365 0.0339 -0.0453 0.0552 -0.0646 -0.0621 389. (0.00062) RY*( 3) C 43 s( 0.00%)p 1.00( 3.66%)d26.35( 96.34%) 0.0000 0.0000 0.0029 0.0016 -0.0070 0.1615 -0.0002 0.0067 0.0044 -0.1019 0.4466 0.3402 -0.2671 0.3501 -0.6741 390. (0.00051) RY*( 4) C 43 s( 0.02%)p99.99( 87.13%)d99.99( 12.85%) 0.0000 0.0002 0.0141 0.0021 0.0082 0.7752 0.0008 0.0304 -0.0049 -0.5190 0.1292 -0.1129 -0.1042 -0.1495 0.2566 391. (0.00021) RY*( 5) C 43 s( 96.59%)p 0.00( 0.07%)d 0.03( 3.34%) 0.0000 0.0026 0.9769 0.1079 -0.0063 -0.0125 0.0172 0.0112 -0.0073 0.0049 -0.0872 -0.0735 -0.1180 -0.0416 -0.0689 392. (0.00010) RY*( 6) C 43 s( 0.01%)p 1.00( 1.48%)d66.71( 98.52%) 0.0000 0.0001 0.0067 -0.0048 0.0127 -0.0630 0.0127 -0.0546 0.0196 -0.0843 -0.2845 0.3952 -0.4614 0.5534 0.4784 393. (0.00005) RY*( 7) C 43 s( 54.49%)p 0.00( 0.17%)d 0.83( 45.34%) 394. (0.00001) RY*( 8) C 43 s( 33.61%)p 0.11( 3.77%)d 1.86( 62.62%) 395. (0.00001) RY*( 9) C 43 s( 13.35%)p 0.34( 4.58%)d 6.15( 82.07%) 396. (0.00000) RY*(10) C 43 s( 1.56%)p 5.77( 9.02%)d57.17( 89.42%) 397. (0.00487) RY*( 1) C 44 s( 0.29%)p99.99( 92.43%)d24.78( 7.28%) 0.0000 -0.0130 0.0508 0.0138 -0.0093 -0.2641 -0.0271 -0.8116 -0.0140 -0.4413 -0.1269 0.0337 -0.2042 0.0981 0.0651 398. (0.00288) RY*( 2) C 44 s( 0.23%)p99.99( 98.37%)d 6.17( 1.40%) 0.0000 -0.0004 0.0476 0.0031 -0.0192 0.5001 0.0216 -0.5249 -0.0276 0.6756 -0.0324 -0.0521 -0.0475 -0.0631 -0.0633 399. (0.00063) RY*( 3) C 44 s( 0.09%)p12.81( 1.14%)d99.99( 98.77%) -0.0000 0.0002 0.0290 0.0070 -0.0075 0.0874 0.0002 0.0103 0.0056 -0.0600 0.4391 -0.2955 -0.3257 -0.4099 0.6584 400. (0.00041) RY*( 4) C 44 s( 0.92%)p95.22( 87.52%)d12.58( 11.56%) -0.0000 0.0003 0.0958 0.0040 0.0072 0.7643 0.0017 0.0452 -0.0025 -0.5376 0.1886 0.1094 -0.1007 0.1045 -0.2168 401. (0.00026) RY*( 5) C 44 s( 96.55%)p 0.01( 1.08%)d 0.02( 2.36%) -0.0000 0.0023 0.9775 0.1000 0.0051 -0.0938 0.0160 0.0292 0.0103 0.0280 0.0413 -0.0300 0.1410 -0.0286 -0.0187 402. (0.00010) RY*( 6) C 44 s( 0.11%)p12.88( 1.46%)d99.99( 98.42%) -0.0000 0.0009 0.0127 0.0312 0.0128 -0.0574 -0.0140 0.0640 0.0182 -0.0809 -0.2636 -0.4445 -0.3469 -0.5520 -0.5406 403. (0.00005) RY*( 7) C 44 s( 54.70%)p 0.01( 0.35%)d 0.82( 44.96%) 404. (0.00001) RY*( 8) C 44 s( 4.76%)p 1.71( 8.16%)d18.29( 87.08%) 405. (0.00000) RY*( 9) C 44 s( 3.03%)p 3.16( 9.56%)d28.90( 87.42%) 406. (0.00001) RY*(10) C 44 s( 39.36%)p 0.00( 0.07%)d 1.54( 60.58%) 407. (0.00471) RY*( 1) C 45 s( 0.08%)p99.99( 93.08%)d87.55( 6.85%) 0.0000 -0.0102 0.0241 0.0099 -0.0151 -0.5502 0.0065 -0.0115 -0.0237 -0.7919 0.0111 -0.1424 0.0253 -0.1562 -0.1517 408. (0.00244) RY*( 2) C 45 s( 0.03%)p99.99( 97.73%)d68.97( 2.24%) 0.0000 0.0126 -0.0103 -0.0078 0.0006 -0.0066 -0.0289 0.9881 -0.0044 -0.0059 -0.0936 -0.0016 -0.1117 -0.0290 -0.0180 409. (0.00064) RY*( 3) C 45 s( 1.05%)p14.65( 15.32%)d79.92( 83.63%) -0.0000 0.0008 0.0996 0.0234 0.0102 0.3215 -0.0010 0.0188 -0.0058 -0.2223 0.7700 0.0502 -0.4872 -0.0036 -0.0582 410. (0.00058) RY*( 4) C 45 s( 1.16%)p68.77( 80.01%)d16.18( 18.83%) -0.0000 -0.0015 0.1077 0.0058 0.0022 -0.7271 -0.0022 -0.0075 0.0016 0.5209 0.2784 -0.0527 -0.2729 -0.1462 0.1102 411. (0.00033) RY*( 5) C 45 s( 93.18%)p 0.00( 0.35%)d 0.07( 6.48%) -0.0000 0.0035 0.9605 0.0960 0.0087 0.0237 -0.0096 0.0348 0.0165 -0.0352 -0.0253 0.0439 0.1854 0.1327 0.1011 412. (0.00010) RY*( 6) C 45 s( 4.47%)p 0.49( 2.18%)d20.90( 93.36%) 413. (0.00005) RY*( 7) C 45 s( 59.38%)p 0.01( 0.74%)d 0.67( 39.88%) 414. (0.00004) RY*( 8) C 45 s( 1.52%)p 2.68( 4.07%)d62.28( 94.41%) 415. (0.00001) RY*( 9) C 45 s( 1.93%)p 2.57( 4.96%)d48.29( 93.11%) 416. (0.00001) RY*(10) C 45 s( 37.25%)p 0.05( 1.71%)d 1.64( 61.04%) 417. (0.00100) RY*( 1) H 46 s(100.00%) -0.0017 1.0000 418. (0.00087) RY*( 1) H 47 s(100.00%) -0.0014 1.0000 419. (0.00085) RY*( 1) H 48 s(100.00%) -0.0014 1.0000 420. (0.00085) RY*( 1) H 49 s(100.00%) -0.0014 1.0000 421. (0.00141) RY*( 1) H 50 s(100.00%) -0.0023 1.0000 422. (0.02318) BD*( 1) C 1 - C 2 ( 50.22%) 0.7086* C 1 s( 36.54%)p 1.74( 63.42%)d 0.00( 0.04%) -0.0001 0.6044 -0.0124 0.0014 -0.0566 0.0086 0.1870 -0.0096 -0.7718 -0.0116 -0.0022 0.0044 -0.0107 -0.0020 0.0153 ( 49.78%) -0.7056* C 2 s( 36.56%)p 1.73( 63.40%)d 0.00( 0.04%) -0.0001 0.6046 -0.0074 0.0019 0.1408 0.0033 -0.2938 -0.0179 0.7263 0.0032 -0.0019 0.0046 -0.0098 -0.0017 0.0161 423. (0.16184) BD*( 2) C 1 - C 2 ( 47.90%) 0.6921* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0001 -0.0065 -0.0014 0.0001 -0.9378 -0.0027 -0.3459 0.0004 -0.0202 0.0033 -0.0091 0.0180 0.0067 0.0089 -0.0003 ( 52.10%) -0.7218* C 2 s( 0.02%)p99.99( 99.92%)d 3.08( 0.06%) -0.0001 0.0141 -0.0015 0.0004 -0.9202 0.0012 -0.3902 -0.0045 0.0087 0.0028 0.0047 -0.0222 -0.0086 -0.0052 0.0000 424. (0.07224) BD*( 1) C 1 - C 5 ( 48.05%) 0.6932* C 1 s( 27.38%)p 2.65( 72.57%)d 0.00( 0.05%) 0.0003 -0.5232 -0.0102 0.0018 0.2331 -0.0038 -0.5889 0.0201 -0.5692 -0.0122 0.0100 0.0066 -0.0162 0.0098 -0.0008 ( 51.95%) -0.7208* C 5 s( 34.52%)p 1.90( 65.43%)d 0.00( 0.06%) 0.0000 -0.5872 -0.0185 -0.0005 -0.2829 0.0020 0.6477 -0.0025 0.3927 -0.0221 0.0079 0.0084 -0.0187 0.0076 0.0033 425. (0.02966) BD*( 1) C 1 - C 40 ( 49.59%) 0.7042* C 1 s( 36.04%)p 1.77( 63.93%)d 0.00( 0.03%) 0.0001 -0.6003 0.0038 -0.0002 -0.2500 0.0026 0.7055 -0.0064 -0.2810 0.0030 0.0083 -0.0026 0.0101 0.0110 0.0046 ( 50.41%) -0.7100* C 40 s( 31.81%)p 2.14( 68.15%)d 0.00( 0.04%) 0.0000 -0.5640 -0.0004 0.0005 0.2357 -0.0038 -0.7277 0.0094 0.3103 -0.0067 0.0082 -0.0048 0.0106 0.0124 0.0061 426. (0.03916) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 29.16%)p 2.43( 70.80%)d 0.00( 0.04%) -0.0001 0.5400 0.0051 -0.0016 -0.3208 0.0065 0.7741 -0.0054 -0.0741 -0.0157 -0.0137 0.0000 -0.0005 -0.0129 -0.0091 ( 50.00%) -0.7071* C 3 s( 29.16%)p 2.43( 70.80%)d 0.00( 0.04%) -0.0001 0.5400 0.0051 -0.0016 0.3208 -0.0065 -0.7741 0.0054 -0.0741 -0.0157 -0.0137 -0.0000 0.0005 -0.0129 -0.0091 427. (0.03105) BD*( 1) C 2 - C 29 ( 49.92%) 0.7066* C 2 s( 34.22%)p 1.92( 65.74%)d 0.00( 0.04%) 0.0000 -0.5850 0.0004 0.0003 -0.1728 0.0018 0.4016 -0.0045 0.6828 -0.0085 0.0036 0.0064 -0.0135 0.0044 -0.0113 ( 50.08%) -0.7077* C 29 s( 31.76%)p 2.15( 68.20%)d 0.00( 0.04%) 0.0000 -0.5636 -0.0025 0.0005 0.1900 -0.0016 -0.4166 0.0046 -0.6871 0.0104 0.0044 0.0061 -0.0157 0.0021 -0.0101 428. (0.02318) BD*( 1) C 3 - C 4 ( 49.78%) 0.7056* C 3 s( 36.56%)p 1.73( 63.40%)d 0.00( 0.04%) 0.0001 -0.6046 0.0074 -0.0019 0.1408 0.0033 -0.2938 -0.0179 -0.7263 -0.0032 0.0019 0.0046 -0.0098 0.0017 -0.0161 ( 50.22%) -0.7086* C 4 s( 36.54%)p 1.74( 63.42%)d 0.00( 0.04%) 0.0001 -0.6044 0.0124 -0.0014 -0.0566 0.0086 0.1870 -0.0096 0.7718 0.0116 0.0022 0.0044 -0.0107 0.0020 -0.0153 429. (0.16184) BD*( 2) C 3 - C 4 ( 52.10%) 0.7218* C 3 s( 0.02%)p99.99( 99.92%)d 3.08( 0.06%) -0.0001 0.0141 -0.0015 0.0004 0.9202 -0.0012 0.3902 0.0045 0.0087 0.0028 0.0047 0.0222 0.0086 -0.0052 0.0000 ( 47.90%) -0.6921* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0001 -0.0065 -0.0014 0.0001 0.9378 0.0027 0.3459 -0.0004 -0.0202 0.0033 -0.0091 -0.0180 -0.0067 0.0089 -0.0003 430. (0.03105) BD*( 1) C 3 - C 18 ( 49.92%) 0.7066* C 3 s( 34.22%)p 1.92( 65.74%)d 0.00( 0.04%) 0.0000 -0.5850 0.0004 0.0003 0.1728 -0.0018 -0.4016 0.0045 0.6828 -0.0085 0.0036 -0.0064 0.0135 0.0044 -0.0113 ( 50.08%) -0.7077* C 18 s( 31.76%)p 2.15( 68.20%)d 0.00( 0.04%) 0.0000 -0.5636 -0.0025 0.0005 -0.1900 0.0016 0.4166 -0.0046 -0.6871 0.0104 0.0044 -0.0061 0.0157 0.0021 -0.0101 431. (0.07224) BD*( 1) C 4 - C 5 ( 48.05%) 0.6932* C 4 s( 27.38%)p 2.65( 72.57%)d 0.00( 0.05%) 0.0003 -0.5232 -0.0102 0.0018 -0.2331 0.0038 0.5889 -0.0201 -0.5692 -0.0122 0.0100 -0.0066 0.0162 0.0098 -0.0008 ( 51.95%) -0.7208* C 5 s( 34.52%)p 1.90( 65.43%)d 0.00( 0.06%) 0.0000 -0.5872 -0.0185 -0.0005 0.2829 -0.0020 -0.6477 0.0025 0.3927 -0.0221 0.0079 -0.0084 0.0187 0.0076 0.0033 432. (0.02966) BD*( 1) C 4 - C 7 ( 49.59%) 0.7042* C 4 s( 36.04%)p 1.77( 63.93%)d 0.00( 0.03%) 0.0001 -0.6003 0.0038 -0.0002 0.2500 -0.0026 -0.7055 0.0064 -0.2810 0.0030 0.0083 0.0026 -0.0101 0.0110 0.0046 ( 50.41%) -0.7100* C 7 s( 31.81%)p 2.14( 68.15%)d 0.00( 0.04%) 0.0000 -0.5640 -0.0004 0.0005 -0.2357 0.0038 0.7277 -0.0094 0.3103 -0.0067 0.0082 0.0048 -0.0106 0.0124 0.0061 433. (0.00988) BD*( 1) C 5 - O 6 ( 66.00%) 0.8124* C 5 s( 30.92%)p 2.23( 68.96%)d 0.00( 0.12%) -0.0001 0.5529 -0.0593 -0.0044 0.0000 -0.0000 -0.0000 0.0000 0.8275 0.0702 0.0033 -0.0000 0.0000 0.0029 0.0337 ( 34.00%) -0.5831* O 6 s( 43.62%)p 1.28( 56.03%)d 0.01( 0.34%) 0.0000 0.6604 -0.0105 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.7485 0.0092 0.0021 0.0000 0.0000 0.0021 0.0585 434. (0.12579) BD*( 2) C 5 - O 6 ( 65.88%) 0.8117* C 5 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 -0.0000 -0.0000 -0.0000 0.9156 -0.0154 0.4000 -0.0036 0.0000 -0.0000 0.0000 0.0349 0.0144 0.0000 0.0000 ( 34.12%) -0.5841* O 6 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.9180 -0.0104 0.3923 -0.0066 0.0000 0.0000 0.0000 -0.0523 -0.0226 0.0000 0.0000 435. (0.02321) BD*( 1) C 7 - C 8 ( 48.56%) 0.6968* C 7 s( 33.94%)p 1.95( 66.03%)d 0.00( 0.03%) 0.0001 -0.5825 0.0017 -0.0001 0.4285 0.0057 -0.0183 0.0116 -0.6900 -0.0034 -0.0004 0.0148 -0.0004 -0.0034 -0.0102 ( 51.44%) -0.7172* C 8 s( 34.50%)p 1.90( 65.46%)d 0.00( 0.04%) -0.0000 -0.5873 0.0045 -0.0026 -0.4580 -0.0033 0.0501 0.0176 0.6649 0.0056 0.0003 0.0171 -0.0007 -0.0040 -0.0107 436. (0.36740) BD*( 2) C 7 - C 8 ( 48.39%) 0.6957* C 7 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.02%) -0.0001 -0.0071 -0.0020 0.0002 0.8464 -0.0007 0.0423 0.0019 0.5306 -0.0047 0.0041 0.0056 0.0042 -0.0069 0.0113 ( 51.61%) -0.7184* C 8 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0001 -0.0090 -0.0024 -0.0003 0.8277 -0.0023 0.0395 -0.0002 0.5593 -0.0023 0.0086 -0.0076 0.0048 0.0067 -0.0143 437. (0.02373) BD*( 1) C 7 - C 12 ( 48.67%) 0.6977* C 7 s( 34.22%)p 1.92( 65.75%)d 0.00( 0.03%) 0.0002 -0.5850 0.0009 -0.0008 -0.2099 -0.0110 -0.6839 0.0009 0.3815 0.0086 -0.0061 0.0048 0.0123 0.0107 0.0030 ( 51.33%) -0.7164* C 12 s( 34.62%)p 1.89( 65.34%)d 0.00( 0.04%) -0.0000 -0.5883 0.0042 -0.0026 0.2175 -0.0085 0.7027 0.0161 -0.3346 0.0079 -0.0085 0.0059 0.0125 0.0116 0.0038 438. (0.01469) BD*( 1) C 8 - C 9 ( 49.89%) 0.7063* C 8 s( 35.47%)p 1.82( 64.49%)d 0.00( 0.04%) 0.0001 -0.5955 0.0116 0.0001 0.2365 0.0195 -0.7011 0.0013 -0.3100 -0.0310 0.0080 0.0035 -0.0094 0.0135 0.0065 ( 50.11%) -0.7079* C 9 s( 35.28%)p 1.83( 64.68%)d 0.00( 0.04%) 0.0000 -0.5939 0.0077 -0.0009 -0.2247 0.0104 0.7145 0.0291 0.2908 -0.0178 0.0090 0.0061 -0.0120 0.0113 0.0042 439. (0.01281) BD*( 1) C 8 - H 17 ( 37.39%) 0.6114* C 8 s( 29.98%)p 2.33( 69.96%)d 0.00( 0.05%) -0.0003 0.5474 0.0124 -0.0019 -0.2202 0.0019 -0.7091 0.0150 0.3848 -0.0004 0.0088 -0.0056 -0.0147 -0.0132 -0.0042 ( 62.61%) -0.7913* H 17 s(100.00%) 1.0000 0.0023 440. (0.01582) BD*( 1) C 9 - C 10 ( 50.00%) 0.7071* C 9 s( 35.17%)p 1.84( 64.79%)d 0.00( 0.04%) 0.0000 -0.5930 0.0081 -0.0005 -0.1972 0.0113 -0.6966 -0.0314 0.3499 -0.0150 -0.0076 0.0059 0.0134 0.0108 0.0024 ( 50.00%) -0.7071* C 10 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0076 -0.0006 0.2224 0.0199 0.6733 -0.0026 -0.3788 -0.0303 -0.0067 0.0045 0.0119 0.0130 0.0047 441. (0.33445) BD*( 2) C 9 - C 10 ( 49.79%) 0.7056* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0006 0.0010 0.0002 -0.8342 0.0104 -0.0393 0.0004 -0.5495 0.0069 -0.0076 0.0076 -0.0044 -0.0075 0.0144 ( 50.21%) -0.7086* C 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0011 0.0006 0.0001 -0.8333 0.0114 -0.0358 0.0006 -0.5511 0.0074 0.0168 -0.0008 0.0110 -0.0011 -0.0008 442. (0.01218) BD*( 1) C 9 - H 16 ( 38.05%) 0.6169* C 9 s( 29.52%)p 2.39( 70.43%)d 0.00( 0.05%) 0.0003 -0.5431 -0.0127 0.0011 0.4624 -0.0088 -0.0207 0.0005 -0.6999 0.0124 0.0004 0.0188 -0.0007 -0.0054 -0.0122 ( 61.95%) -0.7871* H 16 s(100.00%) -1.0000 -0.0014 443. (0.01586) BD*( 1) C 10 - C 11 ( 50.06%) 0.7075* C 10 s( 35.08%)p 1.85( 64.88%)d 0.00( 0.04%) 0.0000 -0.5923 0.0076 -0.0006 -0.4434 -0.0089 0.0032 -0.0317 0.6715 0.0153 0.0018 0.0165 -0.0025 -0.0039 -0.0102 ( 49.94%) -0.7067* C 11 s( 35.13%)p 1.85( 64.83%)d 0.00( 0.04%) 0.0000 -0.5927 0.0078 -0.0006 0.4512 0.0094 -0.0487 -0.0330 -0.6641 -0.0124 -0.0003 0.0165 0.0007 -0.0041 -0.0101 444. (0.01226) BD*( 1) C 10 - H 15 ( 38.14%) 0.6176* C 10 s( 29.68%)p 2.37( 70.27%)d 0.00( 0.05%) 0.0003 -0.5447 -0.0122 0.0010 0.2418 -0.0042 -0.7374 0.0130 -0.3167 0.0054 0.0100 0.0050 -0.0130 0.0141 0.0065 ( 61.86%) -0.7865* H 15 s(100.00%) -1.0000 -0.0014 445. (0.01451) BD*( 1) C 11 - C 12 ( 50.18%) 0.7084* C 11 s( 35.33%)p 1.83( 64.63%)d 0.00( 0.04%) -0.0000 0.5943 -0.0081 0.0008 0.2391 0.0202 -0.6986 0.0009 -0.3160 -0.0294 -0.0077 -0.0042 0.0098 -0.0138 -0.0064 ( 49.82%) -0.7058* C 12 s( 35.67%)p 1.80( 64.29%)d 0.00( 0.04%) -0.0001 0.5972 -0.0120 -0.0002 -0.2269 0.0101 0.7097 0.0301 0.2938 -0.0180 -0.0092 -0.0053 0.0118 -0.0107 -0.0042 446. (0.31419) BD*( 2) C 11 - C 12 ( 49.50%) 0.7036* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0011 0.0008 0.0002 -0.8271 0.0107 -0.0285 0.0009 -0.5608 0.0068 0.0166 -0.0009 0.0113 -0.0009 -0.0006 ( 50.50%) -0.7106* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0057 0.0014 0.0001 -0.8213 0.0049 -0.0219 0.0024 -0.5697 0.0051 -0.0091 -0.0059 -0.0063 0.0086 -0.0134 447. (0.01221) BD*( 1) C 11 - H 14 ( 38.09%) 0.6172* C 11 s( 29.50%)p 2.39( 70.45%)d 0.00( 0.05%) 0.0003 -0.5430 -0.0127 0.0011 -0.2326 0.0044 -0.7121 0.0128 0.3782 -0.0071 -0.0091 0.0057 0.0151 0.0130 0.0042 ( 61.91%) -0.7868* H 14 s(100.00%) -1.0000 -0.0014 448. (0.01231) BD*( 1) C 12 - H 13 ( 37.83%) 0.6150* C 12 s( 29.67%)p 2.37( 70.28%)d 0.00( 0.05%) -0.0003 0.5445 0.0125 -0.0019 0.4754 -0.0060 -0.0203 0.0086 -0.6900 0.0124 -0.0006 -0.0190 0.0008 0.0057 0.0114 ( 62.17%) -0.7885* H 13 s(100.00%) 1.0000 0.0017 449. (0.02447) BD*( 1) C 18 - C 19 ( 48.64%) 0.6974* C 18 s( 34.13%)p 1.93( 65.83%)d 0.00( 0.03%) 0.0002 -0.5842 0.0024 -0.0003 -0.5503 -0.0158 -0.0635 0.0007 0.5927 -0.0015 -0.0013 0.0153 0.0022 -0.0082 -0.0054 ( 51.36%) -0.7167* C 19 s( 34.70%)p 1.88( 65.26%)d 0.00( 0.04%) -0.0001 -0.5891 0.0040 -0.0024 0.5413 -0.0072 0.1322 0.0075 -0.5846 -0.0167 -0.0022 0.0167 0.0041 -0.0087 -0.0053 450. (0.36622) BD*( 2) C 18 - C 19 ( 48.65%) 0.6975* C 18 s( 0.01%)p99.99( 99.96%)d 2.15( 0.03%) 0.0000 -0.0109 0.0017 0.0003 -0.3346 -0.0010 -0.8472 0.0088 -0.4122 0.0050 -0.0063 0.0014 0.0099 0.0018 0.0109 ( 51.35%) -0.7166* C 19 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0002 -0.0091 0.0011 0.0002 -0.2910 0.0012 -0.8434 0.0062 -0.4510 0.0011 0.0144 0.0061 -0.0078 0.0086 -0.0053 451. (0.02393) BD*( 1) C 18 - C 23 ( 48.56%) 0.6968* C 18 s( 34.06%)p 1.93( 65.91%)d 0.00( 0.03%) 0.0002 -0.5836 0.0020 -0.0005 0.7406 0.0139 -0.3229 0.0047 0.0780 -0.0074 0.0115 -0.0019 0.0020 -0.0108 0.0087 ( 51.44%) -0.7172* C 23 s( 34.65%)p 1.89( 65.31%)d 0.00( 0.04%) -0.0001 -0.5886 0.0042 -0.0024 -0.7366 -0.0019 0.3104 0.0114 -0.1175 -0.0167 0.0120 -0.0027 0.0022 -0.0130 0.0089 452. (0.01459) BD*( 1) C 19 - C 20 ( 49.75%) 0.7053* C 19 s( 35.54%)p 1.81( 64.42%)d 0.00( 0.04%) 0.0001 -0.5960 0.0119 0.0001 0.1725 -0.0268 -0.4099 -0.0029 0.6671 0.0259 0.0057 -0.0074 0.0146 0.0027 -0.0089 ( 50.25%) -0.7089* C 20 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0000 -0.5933 0.0081 -0.0007 -0.2007 -0.0335 0.4144 0.0130 -0.6590 -0.0019 0.0036 -0.0043 0.0153 0.0027 -0.0115 453. (0.01215) BD*( 1) C 19 - H 28 ( 37.66%) 0.6137* C 19 s( 29.71%)p 2.36( 70.24%)d 0.00( 0.05%) 0.0003 -0.5449 -0.0123 0.0017 -0.7691 0.0092 0.3199 -0.0098 -0.0912 0.0086 0.0141 -0.0037 0.0024 -0.0140 0.0104 ( 62.34%) -0.7896* H 28 s(100.00%) -1.0000 -0.0017 454. (0.01565) BD*( 1) C 20 - C 21 ( 49.95%) 0.7068* C 20 s( 35.16%)p 1.84( 64.80%)d 0.00( 0.04%) 0.0000 -0.5929 0.0079 -0.0006 0.7291 0.0066 -0.3212 -0.0184 0.1090 0.0312 0.0119 -0.0014 0.0018 -0.0128 0.0090 ( 50.05%) -0.7075* C 21 s( 35.14%)p 1.84( 64.82%)d 0.00( 0.04%) 0.0001 -0.5927 0.0077 -0.0006 -0.7419 -0.0238 0.3019 -0.0053 -0.0723 0.0271 0.0129 -0.0046 0.0034 -0.0114 0.0084 455. (0.33092) BD*( 2) C 20 - C 21 ( 49.82%) 0.7058* C 20 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0002 -0.0005 -0.0000 -0.3065 0.0041 -0.8448 0.0106 -0.4380 0.0053 0.0147 0.0057 -0.0078 0.0078 -0.0057 ( 50.18%) -0.7084* C 21 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0005 -0.0001 -0.0000 -0.3025 0.0043 -0.8468 0.0112 -0.4368 0.0058 -0.0079 -0.0092 -0.0049 -0.0130 -0.0085 456. (0.01203) BD*( 1) C 20 - H 27 ( 37.94%) 0.6160* C 20 s( 29.60%)p 2.38( 70.35%)d 0.00( 0.05%) -0.0003 0.5439 0.0128 -0.0011 0.5765 -0.0110 0.1022 -0.0018 -0.6004 0.0109 0.0028 -0.0194 -0.0040 0.0096 0.0061 ( 62.06%) -0.7878* H 27 s(100.00%) 1.0000 0.0014 457. (0.01573) BD*( 1) C 21 - C 22 ( 50.04%) 0.7074* C 21 s( 35.10%)p 1.85( 64.86%)d 0.00( 0.04%) -0.0001 0.5924 -0.0076 0.0006 -0.5644 -0.0329 -0.0901 0.0147 0.5662 -0.0056 0.0026 -0.0163 -0.0050 0.0073 0.0069 ( 49.96%) -0.7068* C 22 s( 35.10%)p 1.85( 64.86%)d 0.00( 0.04%) -0.0000 0.5924 -0.0078 0.0006 0.5350 -0.0104 0.1118 0.0190 -0.5904 -0.0297 0.0015 -0.0166 -0.0032 0.0093 0.0043 458. (0.01213) BD*( 1) C 21 - H 26 ( 38.01%) 0.6165* C 21 s( 29.72%)p 2.36( 70.23%)d 0.00( 0.05%) -0.0003 0.5450 0.0122 -0.0010 -0.1933 0.0034 0.4274 -0.0075 -0.6943 0.0124 -0.0050 0.0073 -0.0171 -0.0035 0.0122 ( 61.99%) -0.7873* H 26 s(100.00%) 1.0000 0.0014 459. (0.01457) BD*( 1) C 22 - C 23 ( 50.20%) 0.7085* C 22 s( 35.26%)p 1.84( 64.70%)d 0.00( 0.04%) -0.0000 0.5937 -0.0081 0.0008 0.1700 -0.0261 -0.4067 -0.0034 0.6719 0.0246 -0.0058 0.0074 -0.0150 -0.0021 0.0093 ( 49.80%) -0.7057* C 23 s( 35.55%)p 1.81( 64.41%)d 0.00( 0.04%) -0.0001 0.5962 -0.0120 0.0001 -0.1996 -0.0348 0.4054 0.0140 -0.6622 -0.0018 -0.0034 0.0046 -0.0145 -0.0031 0.0117 460. (0.31412) BD*( 2) C 22 - C 23 ( 49.59%) 0.7042* C 22 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0018 0.0006 0.0001 -0.3012 0.0037 -0.8480 0.0105 -0.4354 0.0051 -0.0082 -0.0093 -0.0045 -0.0131 -0.0082 ( 50.41%) -0.7100* C 23 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0049 0.0014 0.0004 -0.2951 0.0029 -0.8534 0.0061 -0.4291 0.0052 -0.0066 0.0033 0.0126 0.0046 0.0132 461. (0.01205) BD*( 1) C 22 - H 25 ( 37.93%) 0.6158* C 22 s( 29.61%)p 2.38( 70.34%)d 0.00( 0.05%) -0.0003 0.5440 0.0127 -0.0011 -0.7698 0.0143 0.3195 -0.0056 -0.0919 0.0016 -0.0140 0.0035 -0.0022 0.0142 -0.0106 ( 62.07%) -0.7879* H 25 s(100.00%) 1.0000 0.0014 462. (0.01186) BD*( 1) C 23 - H 24 ( 37.56%) 0.6129* C 23 s( 29.76%)p 2.36( 70.19%)d 0.00( 0.05%) -0.0004 0.5453 0.0122 -0.0019 -0.5739 0.0038 -0.1010 0.0049 0.6018 -0.0137 0.0030 -0.0192 -0.0043 0.0092 0.0064 ( 62.44%) -0.7902* H 24 s(100.00%) 1.0000 0.0016 463. (0.02393) BD*( 1) C 29 - C 30 ( 48.56%) 0.6968* C 29 s( 34.06%)p 1.93( 65.91%)d 0.00( 0.03%) 0.0002 -0.5836 0.0020 -0.0005 -0.7406 -0.0139 0.3229 -0.0047 0.0780 -0.0074 0.0115 0.0019 -0.0020 -0.0108 0.0087 ( 51.44%) -0.7172* C 30 s( 34.65%)p 1.89( 65.31%)d 0.00( 0.04%) -0.0001 -0.5886 0.0042 -0.0024 0.7366 0.0019 -0.3104 -0.0114 -0.1175 -0.0167 0.0120 0.0027 -0.0022 -0.0130 0.0089 464. (0.02447) BD*( 1) C 29 - C 34 ( 48.64%) 0.6974* C 29 s( 34.13%)p 1.93( 65.83%)d 0.00( 0.03%) 0.0002 -0.5842 0.0024 -0.0003 0.5503 0.0158 0.0635 -0.0007 0.5927 -0.0015 -0.0013 -0.0153 -0.0022 -0.0082 -0.0054 ( 51.36%) -0.7167* C 34 s( 34.70%)p 1.88( 65.26%)d 0.00( 0.04%) -0.0001 -0.5891 0.0040 -0.0024 -0.5413 0.0072 -0.1322 -0.0075 -0.5846 -0.0167 -0.0022 -0.0167 -0.0041 -0.0087 -0.0053 465. (0.36622) BD*( 2) C 29 - C 34 ( 48.65%) 0.6975* C 29 s( 0.01%)p99.99( 99.96%)d 2.15( 0.03%) -0.0000 0.0109 -0.0017 -0.0003 -0.3346 -0.0010 -0.8472 0.0088 0.4122 -0.0050 0.0063 0.0014 0.0099 -0.0018 -0.0109 ( 51.35%) -0.7166* C 34 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0002 0.0091 -0.0011 -0.0002 -0.2910 0.0012 -0.8434 0.0062 0.4510 -0.0011 -0.0144 0.0061 -0.0078 -0.0086 0.0053 466. (0.01457) BD*( 1) C 30 - C 31 ( 49.80%) 0.7057* C 30 s( 35.55%)p 1.81( 64.41%)d 0.00( 0.04%) 0.0001 -0.5962 0.0120 -0.0001 -0.1996 -0.0348 0.4054 0.0140 0.6622 0.0018 0.0034 0.0046 -0.0145 0.0031 -0.0117 ( 50.20%) -0.7085* C 31 s( 35.26%)p 1.84( 64.70%)d 0.00( 0.04%) 0.0000 -0.5937 0.0081 -0.0008 0.1700 -0.0261 -0.4067 -0.0034 -0.6719 -0.0246 0.0058 0.0074 -0.0150 0.0021 -0.0093 467. (0.31412) BD*( 2) C 30 - C 31 ( 50.41%) 0.7100* C 30 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0049 0.0014 0.0004 0.2951 -0.0029 0.8534 -0.0061 -0.4291 0.0052 -0.0066 -0.0033 -0.0126 0.0046 0.0132 ( 49.59%) -0.7042* C 31 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0018 0.0006 0.0001 0.3012 -0.0037 0.8480 -0.0105 -0.4354 0.0051 -0.0082 0.0093 0.0045 -0.0131 -0.0082 468. (0.01186) BD*( 1) C 30 - H 39 ( 37.56%) 0.6129* C 30 s( 29.76%)p 2.36( 70.19%)d 0.00( 0.05%) 0.0004 -0.5453 -0.0122 0.0019 -0.5739 0.0038 -0.1010 0.0049 -0.6018 0.0137 -0.0030 -0.0192 -0.0043 -0.0092 -0.0064 ( 62.44%) -0.7902* H 39 s(100.00%) -1.0000 -0.0016 469. (0.01573) BD*( 1) C 31 - C 32 ( 49.96%) 0.7068* C 31 s( 35.10%)p 1.85( 64.86%)d 0.00( 0.04%) 0.0000 -0.5924 0.0078 -0.0006 0.5350 -0.0104 0.1118 0.0190 0.5904 0.0297 -0.0015 -0.0166 -0.0032 -0.0093 -0.0043 ( 50.04%) -0.7074* C 32 s( 35.10%)p 1.85( 64.86%)d 0.00( 0.04%) 0.0001 -0.5924 0.0076 -0.0006 -0.5644 -0.0329 -0.0901 0.0147 -0.5662 0.0056 -0.0026 -0.0163 -0.0050 -0.0073 -0.0069 470. (0.01205) BD*( 1) C 31 - H 38 ( 37.93%) 0.6158* C 31 s( 29.61%)p 2.38( 70.34%)d 0.00( 0.05%) 0.0003 -0.5440 -0.0127 0.0011 -0.7698 0.0143 0.3195 -0.0056 0.0919 -0.0016 0.0140 0.0035 -0.0022 -0.0142 0.0106 ( 62.07%) -0.7879* H 38 s(100.00%) -1.0000 -0.0014 471. (0.01565) BD*( 1) C 32 - C 33 ( 50.05%) 0.7075* C 32 s( 35.14%)p 1.84( 64.82%)d 0.00( 0.04%) -0.0001 0.5927 -0.0077 0.0006 -0.7419 -0.0238 0.3019 -0.0053 0.0723 -0.0271 -0.0129 -0.0046 0.0034 0.0114 -0.0084 ( 49.95%) -0.7068* C 33 s( 35.16%)p 1.84( 64.80%)d 0.00( 0.04%) -0.0000 0.5929 -0.0079 0.0006 0.7291 0.0066 -0.3212 -0.0184 -0.1090 -0.0312 -0.0119 -0.0014 0.0018 0.0128 -0.0090 472. (0.33092) BD*( 2) C 32 - C 33 ( 50.18%) 0.7084* C 32 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0005 -0.0001 -0.0000 0.3025 -0.0043 0.8468 -0.0112 -0.4368 0.0058 -0.0079 0.0092 0.0049 -0.0130 -0.0085 ( 49.82%) -0.7058* C 33 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0002 -0.0005 -0.0000 0.3065 -0.0041 0.8448 -0.0106 -0.4380 0.0053 0.0147 -0.0057 0.0078 0.0078 -0.0057 473. (0.01213) BD*( 1) C 32 - H 37 ( 38.01%) 0.6165* C 32 s( 29.72%)p 2.36( 70.23%)d 0.00( 0.05%) -0.0003 0.5450 0.0122 -0.0010 0.1933 -0.0034 -0.4274 0.0075 -0.6943 0.0124 -0.0050 -0.0073 0.0171 -0.0035 0.0122 ( 61.99%) -0.7873* H 37 s(100.00%) 1.0000 0.0014 474. (0.01459) BD*( 1) C 33 - C 34 ( 50.25%) 0.7089* C 33 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0000 0.5933 -0.0081 0.0007 -0.2007 -0.0335 0.4144 0.0130 0.6590 0.0019 -0.0036 -0.0043 0.0153 -0.0027 0.0115 ( 49.75%) -0.7053* C 34 s( 35.54%)p 1.81( 64.42%)d 0.00( 0.04%) -0.0001 0.5960 -0.0119 -0.0001 0.1725 -0.0268 -0.4099 -0.0029 -0.6671 -0.0259 -0.0057 -0.0074 0.0146 -0.0027 0.0089 475. (0.01203) BD*( 1) C 33 - H 36 ( 37.94%) 0.6160* C 33 s( 29.60%)p 2.38( 70.35%)d 0.00( 0.05%) -0.0003 0.5439 0.0128 -0.0011 -0.5765 0.0110 -0.1022 0.0018 -0.6004 0.0109 0.0028 0.0194 0.0040 0.0096 0.0061 ( 62.06%) -0.7878* H 36 s(100.00%) 1.0000 0.0014 476. (0.01215) BD*( 1) C 34 - H 35 ( 37.66%) 0.6137* C 34 s( 29.71%)p 2.36( 70.24%)d 0.00( 0.05%) -0.0003 0.5449 0.0123 -0.0017 -0.7691 0.0092 0.3199 -0.0098 0.0912 -0.0086 -0.0141 -0.0037 0.0024 0.0140 -0.0104 ( 62.34%) -0.7896* H 35 s(100.00%) 1.0000 0.0017 477. (0.02321) BD*( 1) C 40 - C 41 ( 48.56%) 0.6968* C 40 s( 33.94%)p 1.95( 66.03%)d 0.00( 0.03%) -0.0001 0.5825 -0.0017 0.0001 0.4285 0.0057 -0.0183 0.0116 0.6900 0.0034 0.0004 0.0148 -0.0004 0.0034 0.0102 ( 51.44%) -0.7172* C 41 s( 34.50%)p 1.90( 65.46%)d 0.00( 0.04%) 0.0000 0.5873 -0.0045 0.0026 -0.4580 -0.0033 0.0501 0.0176 -0.6649 -0.0056 -0.0003 0.0171 -0.0007 0.0040 0.0107 478. (0.36740) BD*( 2) C 40 - C 41 ( 48.39%) 0.6957* C 40 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.02%) -0.0001 -0.0071 -0.0020 0.0002 -0.8464 0.0007 -0.0423 -0.0019 0.5306 -0.0047 0.0041 -0.0056 -0.0042 -0.0069 0.0113 ( 51.61%) -0.7184* C 41 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0001 -0.0090 -0.0024 -0.0003 -0.8277 0.0023 -0.0395 0.0002 0.5593 -0.0023 0.0086 0.0076 -0.0048 0.0067 -0.0143 479. (0.02373) BD*( 1) C 40 - C 45 ( 48.67%) 0.6977* C 40 s( 34.22%)p 1.92( 65.75%)d 0.00( 0.03%) 0.0002 -0.5850 0.0009 -0.0008 0.2099 0.0110 0.6839 -0.0009 0.3815 0.0086 -0.0061 -0.0048 -0.0123 0.0107 0.0030 ( 51.33%) -0.7164* C 45 s( 34.62%)p 1.89( 65.34%)d 0.00( 0.04%) -0.0000 -0.5883 0.0042 -0.0026 -0.2175 0.0085 -0.7027 -0.0161 -0.3346 0.0079 -0.0085 -0.0059 -0.0125 0.0116 0.0038 480. (0.01469) BD*( 1) C 41 - C 42 ( 49.89%) 0.7063* C 41 s( 35.47%)p 1.82( 64.49%)d 0.00( 0.04%) 0.0001 -0.5955 0.0116 0.0001 -0.2365 -0.0195 0.7011 -0.0013 -0.3100 -0.0310 0.0080 -0.0035 0.0094 0.0135 0.0065 ( 50.11%) -0.7079* C 42 s( 35.28%)p 1.83( 64.68%)d 0.00( 0.04%) 0.0000 -0.5939 0.0077 -0.0009 0.2247 -0.0104 -0.7145 -0.0291 0.2908 -0.0178 0.0090 -0.0061 0.0120 0.0113 0.0042 481. (0.01281) BD*( 1) C 41 - H 50 ( 37.39%) 0.6114* C 41 s( 29.98%)p 2.33( 69.96%)d 0.00( 0.05%) 0.0003 -0.5474 -0.0124 0.0019 -0.2202 0.0019 -0.7091 0.0150 -0.3848 0.0004 -0.0088 -0.0056 -0.0147 0.0132 0.0042 ( 62.61%) -0.7913* H 50 s(100.00%) -1.0000 -0.0023 482. (0.01582) BD*( 1) C 42 - C 43 ( 50.00%) 0.7071* C 42 s( 35.17%)p 1.84( 64.79%)d 0.00( 0.04%) 0.0000 -0.5930 0.0081 -0.0005 0.1972 -0.0113 0.6966 0.0314 0.3499 -0.0150 -0.0076 -0.0059 -0.0134 0.0108 0.0024 ( 50.00%) -0.7071* C 43 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5932 0.0076 -0.0006 -0.2224 -0.0199 -0.6733 0.0026 -0.3788 -0.0303 -0.0067 -0.0045 -0.0119 0.0130 0.0047 483. (0.33445) BD*( 2) C 42 - C 43 ( 49.79%) 0.7056* C 42 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0006 -0.0010 -0.0002 -0.8342 0.0104 -0.0393 0.0004 0.5495 -0.0069 0.0076 0.0076 -0.0044 0.0075 -0.0144 ( 50.21%) -0.7086* C 43 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0011 -0.0006 -0.0001 -0.8333 0.0114 -0.0358 0.0006 0.5511 -0.0074 -0.0168 -0.0008 0.0110 0.0011 0.0008 484. (0.01218) BD*( 1) C 42 - H 49 ( 38.05%) 0.6169* C 42 s( 29.52%)p 2.39( 70.43%)d 0.00( 0.05%) 0.0003 -0.5431 -0.0127 0.0011 -0.4624 0.0088 0.0207 -0.0005 -0.6999 0.0124 0.0004 -0.0188 0.0007 -0.0054 -0.0122 ( 61.95%) -0.7871* H 49 s(100.00%) -1.0000 -0.0014 485. (0.01586) BD*( 1) C 43 - C 44 ( 50.06%) 0.7075* C 43 s( 35.08%)p 1.85( 64.88%)d 0.00( 0.04%) -0.0000 0.5923 -0.0076 0.0006 -0.4434 -0.0089 0.0032 -0.0317 -0.6715 -0.0153 -0.0018 0.0165 -0.0025 0.0039 0.0102 ( 49.94%) -0.7067* C 44 s( 35.13%)p 1.85( 64.83%)d 0.00( 0.04%) -0.0000 0.5927 -0.0078 0.0006 0.4512 0.0094 -0.0487 -0.0330 0.6641 0.0124 0.0003 0.0165 0.0007 0.0041 0.0101 486. (0.01226) BD*( 1) C 43 - H 48 ( 38.14%) 0.6176* C 43 s( 29.68%)p 2.37( 70.27%)d 0.00( 0.05%) -0.0003 0.5447 0.0122 -0.0010 0.2418 -0.0042 -0.7374 0.0130 0.3167 -0.0054 -0.0100 0.0050 -0.0130 -0.0141 -0.0065 ( 61.86%) -0.7865* H 48 s(100.00%) 1.0000 0.0014 487. (0.01451) BD*( 1) C 44 - C 45 ( 50.18%) 0.7084* C 44 s( 35.33%)p 1.83( 64.63%)d 0.00( 0.04%) -0.0000 0.5943 -0.0081 0.0008 -0.2391 -0.0202 0.6986 -0.0009 -0.3160 -0.0294 -0.0077 0.0042 -0.0098 -0.0138 -0.0064 ( 49.82%) -0.7058* C 45 s( 35.67%)p 1.80( 64.29%)d 0.00( 0.04%) -0.0001 0.5972 -0.0120 -0.0002 0.2269 -0.0101 -0.7097 -0.0301 0.2938 -0.0180 -0.0092 0.0053 -0.0118 -0.0107 -0.0042 488. (0.31419) BD*( 2) C 44 - C 45 ( 49.50%) 0.7036* C 44 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0011 -0.0008 -0.0002 -0.8271 0.0107 -0.0285 0.0009 0.5608 -0.0068 -0.0166 -0.0009 0.0113 0.0009 0.0006 ( 50.50%) -0.7106* C 45 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0057 -0.0014 -0.0001 -0.8213 0.0049 -0.0219 0.0024 0.5697 -0.0051 0.0091 -0.0059 -0.0063 -0.0086 0.0134 489. (0.01221) BD*( 1) C 44 - H 47 ( 38.09%) 0.6172* C 44 s( 29.50%)p 2.39( 70.45%)d 0.00( 0.05%) -0.0003 0.5430 0.0127 -0.0011 -0.2326 0.0044 -0.7121 0.0128 -0.3782 0.0071 0.0091 0.0057 0.0151 -0.0130 -0.0042 ( 61.91%) -0.7868* H 47 s(100.00%) 1.0000 0.0014 490. (0.01231) BD*( 1) C 45 - H 46 ( 37.83%) 0.6150* C 45 s( 29.67%)p 2.37( 70.28%)d 0.00( 0.05%) -0.0003 0.5445 0.0125 -0.0019 -0.4754 0.0060 0.0203 -0.0086 -0.6900 0.0124 -0.0006 0.0190 -0.0008 0.0057 0.0114 ( 62.17%) -0.7885* H 46 s(100.00%) 1.0000 0.0017 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 160.3 112.1 166.8 105.1 6.8 25.2 294.8 5.6 2. BD ( 2) C 1 - C 2 160.3 112.1 89.0 20.2 91.6 89.3 203.2 89.0 3. BD ( 1) C 1 - C 5 53.7 112.6 46.5 112.0 7.2 117.8 293.5 8.5 4. BD ( 1) C 1 - C 40 68.6 288.4 69.5 289.5 1.3 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 112.9 96.2 112.2 6.2 96.2 292.2 6.2 7. BD ( 1) C 3 - C 4 19.7 112.1 25.2 114.8 5.6 166.8 285.1 6.8 8. BD ( 2) C 3 - C 4 19.7 112.1 89.3 23.2 89.0 89.0 200.2 91.6 10. BD ( 1) C 4 - C 5 53.7 292.6 46.5 292.0 7.2 117.8 113.5 8.5 11. BD ( 1) C 4 - C 7 68.6 108.4 69.5 109.5 1.3 -- -- -- 13. BD ( 2) C 5 - O 6 0.0 0.0 90.0 23.8 90.0 90.0 23.0 90.0 14. BD ( 1) C 7 - C 8 33.3 175.4 32.1 179.1 2.4 145.2 351.6 2.6 15. BD ( 2) C 7 - C 8 33.3 175.4 121.8 183.0 88.8 124.0 182.7 89.1 16. BD ( 1) C 7 - C 12 116.1 73.1 118.5 72.1 2.6 66.4 253.8 2.6 17. BD ( 1) C 8 - C 9 68.0 108.2 65.4 110.1 3.1 109.4 286.1 3.3 19. BD ( 1) C 9 - C 10 116.9 73.0 114.0 75.7 3.8 60.2 250.1 3.9 20. BD ( 2) C 9 - C 10 116.9 73.0 123.3 182.7 90.1 56.5 2.4 89.9 22. BD ( 1) C 10 - C 11 146.2 356.6 146.6 3.6 3.9 34.7 169.9 3.8 24. BD ( 1) C 11 - C 12 112.3 288.2 114.9 290.4 3.3 70.3 106.3 3.1 25. BD ( 2) C 11 - C 12 112.3 288.2 124.1 181.9 90.1 55.3 1.4 90.3 28. BD ( 1) C 18 - C 19 136.8 10.3 136.1 6.3 2.8 42.6 194.7 3.0 29. BD ( 2) C 18 - C 19 136.8 10.3 65.7 68.2 88.1 63.1 70.9 88.3 30. BD ( 1) C 18 - C 23 97.0 156.7 94.9 157.1 2.1 80.5 336.5 2.5 31. BD ( 1) C 19 - C 20 145.6 114.1 147.7 109.4 3.3 36.4 298.7 3.4 33. BD ( 1) C 20 - C 21 96.5 157.0 99.8 155.2 3.8 86.8 338.8 3.8 34. BD ( 2) C 20 - C 21 96.5 157.0 64.0 70.1 90.1 115.9 250.4 89.9 36. BD ( 1) C 21 - C 22 44.0 190.4 47.0 187.2 3.8 138.9 14.0 3.8 38. BD ( 1) C 22 - C 23 33.8 294.6 32.0 289.3 3.4 144.1 119.2 3.3 39. BD ( 2) C 22 - C 23 33.8 294.6 64.2 70.4 89.8 115.3 251.0 90.5 42. BD ( 1) C 29 - C 30 97.0 336.7 94.9 337.1 2.1 80.5 156.5 2.5 43. BD ( 1) C 29 - C 34 136.8 190.3 136.1 186.3 2.8 42.6 14.7 3.0 44. BD ( 2) C 29 - C 34 136.8 190.3 65.7 248.2 88.1 63.1 250.9 88.3 45. BD ( 1) C 30 - C 31 146.2 294.6 144.1 299.2 3.3 32.0 109.3 3.4 46. BD ( 2) C 30 - C 31 146.2 294.6 115.3 71.0 90.5 64.2 250.4 89.8 48. BD ( 1) C 31 - C 32 136.0 190.4 138.9 194.0 3.8 47.0 7.2 3.8 50. BD ( 1) C 32 - C 33 83.5 157.0 86.8 158.8 3.8 99.8 335.2 3.8 51. BD ( 2) C 32 - C 33 83.5 157.0 115.9 70.4 89.9 64.0 250.1 90.1 53. BD ( 1) C 33 - C 34 34.4 114.1 36.4 118.7 3.4 147.7 289.4 3.3 56. BD ( 1) C 40 - C 41 33.3 355.4 32.1 359.1 2.4 145.2 171.6 2.6 57. BD ( 2) C 40 - C 41 33.3 355.4 121.8 3.0 88.8 124.0 2.7 89.1 58. BD ( 1) C 40 - C 45 116.1 253.1 118.5 252.1 2.6 66.4 73.8 2.6 59. BD ( 1) C 41 - C 42 68.0 288.2 65.4 290.1 3.1 109.4 106.1 3.3 61. BD ( 1) C 42 - C 43 116.9 253.0 114.0 255.7 3.8 60.2 70.1 3.9 62. BD ( 2) C 42 - C 43 116.9 253.0 123.3 2.7 90.1 56.5 182.4 89.9 64. BD ( 1) C 43 - C 44 146.2 176.6 146.6 183.6 3.9 34.7 349.9 3.8 66. BD ( 1) C 44 - C 45 112.3 108.2 114.9 110.4 3.3 70.3 286.3 3.1 67. BD ( 2) C 44 - C 45 112.3 108.2 124.1 1.9 90.1 55.3 181.4 90.3 100. LP ( 1) O 6 -- -- 0.0 0.0 -- -- -- -- 101. LP ( 2) O 6 -- -- 90.0 113.3 -- -- -- -- 423. BD*( 2) C 1 - C 2 160.3 112.1 89.0 20.2 91.6 89.3 203.2 89.0 429. BD*( 2) C 3 - C 4 19.7 112.1 89.3 23.2 89.0 89.0 200.2 91.6 434. BD*( 2) C 5 - O 6 0.0 0.0 90.0 23.8 90.0 90.0 23.0 90.0 436. BD*( 2) C 7 - C 8 33.3 175.4 121.8 183.0 88.8 124.0 182.7 89.1 441. BD*( 2) C 9 - C 10 116.9 73.0 123.3 182.7 90.1 56.5 2.4 89.9 446. BD*( 2) C 11 - C 12 112.3 288.2 124.1 181.9 90.1 55.3 1.4 90.3 450. BD*( 2) C 18 - C 19 136.8 10.3 65.7 68.2 88.1 63.1 70.9 88.3 455. BD*( 2) C 20 - C 21 96.5 157.0 64.0 70.1 90.1 115.9 250.4 89.9 460. BD*( 2) C 22 - C 23 33.8 294.6 64.2 70.4 89.8 115.3 251.0 90.5 465. BD*( 2) C 29 - C 34 136.8 190.3 65.7 248.2 88.1 63.1 250.9 88.3 467. BD*( 2) C 30 - C 31 146.2 294.6 115.3 71.0 90.5 64.2 250.4 89.8 472. BD*( 2) C 32 - C 33 83.5 157.0 115.9 70.4 89.9 64.0 250.1 90.1 478. BD*( 2) C 40 - C 41 33.3 355.4 121.8 3.0 88.8 124.0 2.7 89.1 483. BD*( 2) C 42 - C 43 116.9 253.0 123.3 2.7 90.1 56.5 182.4 89.9 488. BD*( 2) C 44 - C 45 112.3 108.2 124.1 1.9 90.1 55.3 181.4 90.3 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 /122. RY*( 1) C 3 0.74 1.71 0.032 1. BD ( 1) C 1 - C 2 /293. RY*( 2) C 29 0.83 1.74 0.034 1. BD ( 1) C 1 - C 2 /358. RY*( 2) C 40 1.25 1.80 0.043 1. BD ( 1) C 1 - C 2 /424. BD*( 1) C 1 - C 5 1.30 1.14 0.035 1. BD ( 1) C 1 - C 2 /425. BD*( 1) C 1 - C 40 4.57 1.22 0.067 1. BD ( 1) C 1 - C 2 /426. BD*( 1) C 2 - C 3 1.98 1.14 0.043 1. BD ( 1) C 1 - C 2 /427. BD*( 1) C 2 - C 29 3.99 1.20 0.062 1. BD ( 1) C 1 - C 2 /430. BD*( 1) C 3 - C 18 2.37 1.20 0.048 1. BD ( 1) C 1 - C 2 /433. BD*( 1) C 5 - O 6 2.82 1.32 0.055 1. BD ( 1) C 1 - C 2 /464. BD*( 1) C 29 - C 34 1.34 1.29 0.037 1. BD ( 1) C 1 - C 2 /477. BD*( 1) C 40 - C 41 1.25 1.30 0.036 2. BD ( 2) C 1 - C 2 /294. RY*( 3) C 29 0.69 1.19 0.027 2. BD ( 2) C 1 - C 2 /359. RY*( 3) C 40 0.95 1.25 0.032 2. BD ( 2) C 1 - C 2 /429. BD*( 2) C 3 - C 4 11.72 0.32 0.054 2. BD ( 2) C 1 - C 2 /434. BD*( 2) C 5 - O 6 21.15 0.28 0.070 2. BD ( 2) C 1 - C 2 /463. BD*( 1) C 29 - C 30 1.65 0.83 0.034 2. BD ( 2) C 1 - C 2 /464. BD*( 1) C 29 - C 34 1.92 0.83 0.037 2. BD ( 2) C 1 - C 2 /465. BD*( 2) C 29 - C 34 4.57 0.30 0.035 2. BD ( 2) C 1 - C 2 /477. BD*( 1) C 40 - C 41 1.33 0.84 0.031 2. BD ( 2) C 1 - C 2 /478. BD*( 2) C 40 - C 41 7.64 0.31 0.046 2. BD ( 2) C 1 - C 2 /479. BD*( 1) C 40 - C 45 1.13 0.84 0.029 3. BD ( 1) C 1 - C 5 /113. RY*( 2) C 2 0.66 1.99 0.033 3. BD ( 1) C 1 - C 5 /114. RY*( 3) C 2 0.71 1.51 0.029 3. BD ( 1) C 1 - C 5 /132. RY*( 1) C 4 0.84 1.70 0.034 3. BD ( 1) C 1 - C 5 /133. RY*( 2) C 4 0.54 1.98 0.029 3. BD ( 1) C 1 - C 5 /152. RY*( 1) O 6 1.04 1.84 0.039 3. BD ( 1) C 1 - C 5 /358. RY*( 2) C 40 0.95 1.70 0.036 3. BD ( 1) C 1 - C 5 /422. BD*( 1) C 1 - C 2 2.29 1.26 0.048 3. BD ( 1) C 1 - C 5 /425. BD*( 1) C 1 - C 40 1.18 1.12 0.033 3. BD ( 1) C 1 - C 5 /426. BD*( 1) C 2 - C 3 0.54 1.04 0.021 3. BD ( 1) C 1 - C 5 /427. BD*( 1) C 2 - C 29 6.54 1.10 0.076 3. BD ( 1) C 1 - C 5 /432. BD*( 1) C 4 - C 7 2.54 1.12 0.048 3. BD ( 1) C 1 - C 5 /433. BD*( 1) C 5 - O 6 0.57 1.22 0.024 3. BD ( 1) C 1 - C 5 /478. BD*( 2) C 40 - C 41 0.74 0.67 0.022 3. BD ( 1) C 1 - C 5 /479. BD*( 1) C 40 - C 45 1.88 1.20 0.042 4. BD ( 1) C 1 - C 40 /113. RY*( 2) C 2 1.68 2.02 0.052 4. BD ( 1) C 1 - C 40 /142. RY*( 1) C 5 0.78 1.48 0.030 4. BD ( 1) C 1 - C 40 /367. RY*( 1) C 41 1.34 1.94 0.046 4. BD ( 1) C 1 - C 40 /407. RY*( 1) C 45 1.24 1.95 0.044 4. BD ( 1) C 1 - C 40 /422. BD*( 1) C 1 - C 2 5.10 1.30 0.073 4. BD ( 1) C 1 - C 40 /424. BD*( 1) C 1 - C 5 1.25 1.07 0.033 4. BD ( 1) C 1 - C 40 /426. BD*( 1) C 2 - C 3 1.99 1.07 0.041 4. BD ( 1) C 1 - C 40 /431. BD*( 1) C 4 - C 5 0.91 1.07 0.028 4. BD ( 1) C 1 - C 40 /477. BD*( 1) C 40 - C 41 2.54 1.23 0.050 4. BD ( 1) C 1 - C 40 /479. BD*( 1) C 40 - C 45 2.44 1.23 0.049 4. BD ( 1) C 1 - C 40 /480. BD*( 1) C 41 - C 42 1.93 1.25 0.044 4. BD ( 1) C 1 - C 40 /487. BD*( 1) C 44 - C 45 1.95 1.25 0.044 5. BD ( 1) C 2 - C 3 /102. RY*( 1) C 1 1.15 1.69 0.040 5. BD ( 1) C 2 - C 3 /132. RY*( 1) C 4 1.15 1.69 0.040 5. BD ( 1) C 2 - C 3 /228. RY*( 2) C 18 0.75 1.63 0.032 5. BD ( 1) C 2 - C 3 /293. RY*( 2) C 29 0.75 1.63 0.032 5. BD ( 1) C 2 - C 3 /422. BD*( 1) C 1 - C 2 2.34 1.25 0.049 5. BD ( 1) C 2 - C 3 /424. BD*( 1) C 1 - C 5 0.64 1.03 0.023 5. BD ( 1) C 2 - C 3 /425. BD*( 1) C 1 - C 40 5.79 1.11 0.072 5. BD ( 1) C 2 - C 3 /427. BD*( 1) C 2 - C 29 1.16 1.09 0.032 5. BD ( 1) C 2 - C 3 /428. BD*( 1) C 3 - C 4 2.34 1.25 0.049 5. BD ( 1) C 2 - C 3 /430. BD*( 1) C 3 - C 18 1.16 1.09 0.032 5. BD ( 1) C 2 - C 3 /431. BD*( 1) C 4 - C 5 0.64 1.03 0.023 5. BD ( 1) C 2 - C 3 /432. BD*( 1) C 4 - C 7 5.79 1.11 0.072 5. BD ( 1) C 2 - C 3 /450. BD*( 2) C 18 - C 19 1.05 0.64 0.025 5. BD ( 1) C 2 - C 3 /451. BD*( 1) C 18 - C 23 1.29 1.18 0.035 5. BD ( 1) C 2 - C 3 /463. BD*( 1) C 29 - C 30 1.29 1.18 0.035 5. BD ( 1) C 2 - C 3 /465. BD*( 2) C 29 - C 34 1.05 0.64 0.025 6. BD ( 1) C 2 - C 29 /103. RY*( 2) C 1 1.60 2.02 0.051 6. BD ( 1) C 2 - C 29 /123. RY*( 2) C 3 0.99 2.03 0.040 6. BD ( 1) C 2 - C 29 /302. RY*( 1) C 30 1.40 1.93 0.047 6. BD ( 1) C 2 - C 29 /342. RY*( 1) C 34 1.46 1.94 0.048 6. BD ( 1) C 2 - C 29 /422. BD*( 1) C 1 - C 2 4.37 1.30 0.067 6. BD ( 1) C 2 - C 29 /424. BD*( 1) C 1 - C 5 1.74 1.08 0.039 6. BD ( 1) C 2 - C 29 /426. BD*( 1) C 2 - C 3 1.35 1.08 0.034 6. BD ( 1) C 2 - C 29 /428. BD*( 1) C 3 - C 4 0.85 1.30 0.030 6. BD ( 1) C 2 - C 29 /463. BD*( 1) C 29 - C 30 2.48 1.22 0.049 6. BD ( 1) C 2 - C 29 /464. BD*( 1) C 29 - C 34 2.62 1.22 0.051 6. BD ( 1) C 2 - C 29 /466. BD*( 1) C 30 - C 31 2.00 1.24 0.045 6. BD ( 1) C 2 - C 29 /474. BD*( 1) C 33 - C 34 1.98 1.24 0.044 7. BD ( 1) C 3 - C 4 /112. RY*( 1) C 2 0.74 1.71 0.032 7. BD ( 1) C 3 - C 4 /163. RY*( 2) C 7 1.25 1.80 0.043 7. BD ( 1) C 3 - C 4 /228. RY*( 2) C 18 0.83 1.74 0.034 7. BD ( 1) C 3 - C 4 /426. BD*( 1) C 2 - C 3 1.98 1.14 0.043 7. BD ( 1) C 3 - C 4 /427. BD*( 1) C 2 - C 29 2.37 1.20 0.048 7. BD ( 1) C 3 - C 4 /430. BD*( 1) C 3 - C 18 3.99 1.20 0.062 7. BD ( 1) C 3 - C 4 /431. BD*( 1) C 4 - C 5 1.30 1.14 0.035 7. BD ( 1) C 3 - C 4 /432. BD*( 1) C 4 - C 7 4.57 1.22 0.067 7. BD ( 1) C 3 - C 4 /433. BD*( 1) C 5 - O 6 2.82 1.32 0.055 7. BD ( 1) C 3 - C 4 /435. BD*( 1) C 7 - C 8 1.25 1.30 0.036 7. BD ( 1) C 3 - C 4 /449. BD*( 1) C 18 - C 19 1.34 1.29 0.037 8. BD ( 2) C 3 - C 4 /164. RY*( 3) C 7 0.95 1.25 0.032 8. BD ( 2) C 3 - C 4 /229. RY*( 3) C 18 0.69 1.19 0.027 8. BD ( 2) C 3 - C 4 /423. BD*( 2) C 1 - C 2 11.72 0.32 0.054 8. BD ( 2) C 3 - C 4 /434. BD*( 2) C 5 - O 6 21.15 0.28 0.070 8. BD ( 2) C 3 - C 4 /435. BD*( 1) C 7 - C 8 1.33 0.84 0.031 8. BD ( 2) C 3 - C 4 /436. BD*( 2) C 7 - C 8 7.64 0.31 0.046 8. BD ( 2) C 3 - C 4 /437. BD*( 1) C 7 - C 12 1.13 0.84 0.029 8. BD ( 2) C 3 - C 4 /449. BD*( 1) C 18 - C 19 1.92 0.83 0.037 8. BD ( 2) C 3 - C 4 /450. BD*( 2) C 18 - C 19 4.57 0.30 0.035 8. BD ( 2) C 3 - C 4 /451. BD*( 1) C 18 - C 23 1.65 0.83 0.034 9. BD ( 1) C 3 - C 18 /113. RY*( 2) C 2 0.99 2.03 0.040 9. BD ( 1) C 3 - C 18 /133. RY*( 2) C 4 1.60 2.02 0.051 9. BD ( 1) C 3 - C 18 /237. RY*( 1) C 19 1.46 1.94 0.048 9. BD ( 1) C 3 - C 18 /277. RY*( 1) C 23 1.40 1.93 0.047 9. BD ( 1) C 3 - C 18 /422. BD*( 1) C 1 - C 2 0.85 1.30 0.030 9. BD ( 1) C 3 - C 18 /426. BD*( 1) C 2 - C 3 1.35 1.08 0.034 9. BD ( 1) C 3 - C 18 /428. BD*( 1) C 3 - C 4 4.37 1.30 0.067 9. BD ( 1) C 3 - C 18 /431. BD*( 1) C 4 - C 5 1.74 1.08 0.039 9. BD ( 1) C 3 - C 18 /449. BD*( 1) C 18 - C 19 2.62 1.22 0.051 9. BD ( 1) C 3 - C 18 /451. BD*( 1) C 18 - C 23 2.48 1.22 0.049 9. BD ( 1) C 3 - C 18 /452. BD*( 1) C 19 - C 20 1.98 1.24 0.044 9. BD ( 1) C 3 - C 18 /459. BD*( 1) C 22 - C 23 2.00 1.24 0.045 10. BD ( 1) C 4 - C 5 /102. RY*( 1) C 1 0.84 1.70 0.034 10. BD ( 1) C 4 - C 5 /103. RY*( 2) C 1 0.54 1.98 0.029 10. BD ( 1) C 4 - C 5 /123. RY*( 2) C 3 0.66 1.99 0.033 10. BD ( 1) C 4 - C 5 /124. RY*( 3) C 3 0.71 1.51 0.029 10. BD ( 1) C 4 - C 5 /152. RY*( 1) O 6 1.04 1.84 0.039 10. BD ( 1) C 4 - C 5 /163. RY*( 2) C 7 0.95 1.70 0.036 10. BD ( 1) C 4 - C 5 /425. BD*( 1) C 1 - C 40 2.54 1.12 0.048 10. BD ( 1) C 4 - C 5 /426. BD*( 1) C 2 - C 3 0.54 1.04 0.021 10. BD ( 1) C 4 - C 5 /428. BD*( 1) C 3 - C 4 2.29 1.26 0.048 10. BD ( 1) C 4 - C 5 /430. BD*( 1) C 3 - C 18 6.54 1.10 0.076 10. BD ( 1) C 4 - C 5 /432. BD*( 1) C 4 - C 7 1.18 1.12 0.033 10. BD ( 1) C 4 - C 5 /433. BD*( 1) C 5 - O 6 0.57 1.22 0.024 10. BD ( 1) C 4 - C 5 /436. BD*( 2) C 7 - C 8 0.74 0.67 0.022 10. BD ( 1) C 4 - C 5 /437. BD*( 1) C 7 - C 12 1.88 1.20 0.042 11. BD ( 1) C 4 - C 7 /123. RY*( 2) C 3 1.68 2.02 0.052 11. BD ( 1) C 4 - C 7 /142. RY*( 1) C 5 0.78 1.48 0.030 11. BD ( 1) C 4 - C 7 /172. RY*( 1) C 8 1.34 1.94 0.046 11. BD ( 1) C 4 - C 7 /212. RY*( 1) C 12 1.24 1.95 0.044 11. BD ( 1) C 4 - C 7 /424. BD*( 1) C 1 - C 5 0.91 1.07 0.028 11. BD ( 1) C 4 - C 7 /426. BD*( 1) C 2 - C 3 1.99 1.07 0.041 11. BD ( 1) C 4 - C 7 /428. BD*( 1) C 3 - C 4 5.10 1.30 0.073 11. BD ( 1) C 4 - C 7 /431. BD*( 1) C 4 - C 5 1.25 1.07 0.033 11. BD ( 1) C 4 - C 7 /435. BD*( 1) C 7 - C 8 2.54 1.23 0.050 11. BD ( 1) C 4 - C 7 /437. BD*( 1) C 7 - C 12 2.44 1.23 0.049 11. BD ( 1) C 4 - C 7 /438. BD*( 1) C 8 - C 9 1.93 1.25 0.044 11. BD ( 1) C 4 - C 7 /445. BD*( 1) C 11 - C 12 1.95 1.25 0.044 12. BD ( 1) C 5 - O 6 /103. RY*( 2) C 1 0.69 2.45 0.037 12. BD ( 1) C 5 - O 6 /133. RY*( 2) C 4 0.69 2.45 0.037 12. BD ( 1) C 5 - O 6 /142. RY*( 1) C 5 1.70 1.92 0.051 12. BD ( 1) C 5 - O 6 /424. BD*( 1) C 1 - C 5 0.83 1.51 0.032 12. BD ( 1) C 5 - O 6 /431. BD*( 1) C 4 - C 5 0.83 1.51 0.032 13. BD ( 2) C 5 - O 6 /423. BD*( 2) C 1 - C 2 4.34 0.43 0.040 13. BD ( 2) C 5 - O 6 /429. BD*( 2) C 3 - C 4 4.34 0.43 0.040 14. BD ( 1) C 7 - C 8 /132. RY*( 1) C 4 1.38 1.75 0.044 14. BD ( 1) C 7 - C 8 /182. RY*( 1) C 9 0.75 1.95 0.034 14. BD ( 1) C 7 - C 8 /183. RY*( 2) C 9 1.56 1.39 0.042 14. BD ( 1) C 7 - C 8 /213. RY*( 2) C 12 0.64 1.48 0.028 14. BD ( 1) C 7 - C 8 /428. BD*( 1) C 3 - C 4 2.32 1.31 0.049 14. BD ( 1) C 7 - C 8 /432. BD*( 1) C 4 - C 7 2.69 1.17 0.050 14. BD ( 1) C 7 - C 8 /437. BD*( 1) C 7 - C 12 3.46 1.25 0.059 14. BD ( 1) C 7 - C 8 /438. BD*( 1) C 8 - C 9 2.43 1.27 0.050 14. BD ( 1) C 7 - C 8 /439. BD*( 1) C 8 - H 17 1.11 1.17 0.032 14. BD ( 1) C 7 - C 8 /442. BD*( 1) C 9 - H 16 2.13 1.15 0.044 14. BD ( 1) C 7 - C 8 /448. BD*( 1) C 12 - H 13 2.16 1.16 0.045 15. BD ( 2) C 7 - C 8 /134. RY*( 3) C 4 0.70 1.09 0.027 15. BD ( 2) C 7 - C 8 /185. RY*( 4) C 9 1.51 1.00 0.038 15. BD ( 2) C 7 - C 8 /214. RY*( 3) C 12 0.78 1.98 0.039 15. BD ( 2) C 7 - C 8 /428. BD*( 1) C 3 - C 4 1.15 0.87 0.031 15. BD ( 2) C 7 - C 8 /429. BD*( 2) C 3 - C 4 10.17 0.28 0.051 15. BD ( 2) C 7 - C 8 /431. BD*( 1) C 4 - C 5 1.54 0.65 0.031 15. BD ( 2) C 7 - C 8 /441. BD*( 2) C 9 - C 10 20.28 0.28 0.067 15. BD ( 2) C 7 - C 8 /446. BD*( 2) C 11 - C 12 19.93 0.28 0.067 16. BD ( 1) C 7 - C 12 /132. RY*( 1) C 4 1.25 1.75 0.042 16. BD ( 1) C 7 - C 12 /173. RY*( 2) C 8 0.54 1.47 0.025 16. BD ( 1) C 7 - C 12 /202. RY*( 1) C 11 0.77 1.95 0.035 16. BD ( 1) C 7 - C 12 /203. RY*( 2) C 11 1.53 1.39 0.041 16. BD ( 1) C 7 - C 12 /429. BD*( 2) C 3 - C 4 0.61 0.73 0.019 16. BD ( 1) C 7 - C 12 /431. BD*( 1) C 4 - C 5 1.86 1.09 0.041 16. BD ( 1) C 7 - C 12 /432. BD*( 1) C 4 - C 7 2.92 1.18 0.052 16. BD ( 1) C 7 - C 12 /435. BD*( 1) C 7 - C 8 3.47 1.25 0.059 16. BD ( 1) C 7 - C 12 /439. BD*( 1) C 8 - H 17 2.08 1.17 0.044 16. BD ( 1) C 7 - C 12 /445. BD*( 1) C 11 - C 12 2.56 1.27 0.051 16. BD ( 1) C 7 - C 12 /447. BD*( 1) C 11 - H 14 2.13 1.15 0.044 16. BD ( 1) C 7 - C 12 /448. BD*( 1) C 12 - H 13 1.07 1.16 0.032 17. BD ( 1) C 8 - C 9 /162. RY*( 1) C 7 0.97 2.01 0.039 17. BD ( 1) C 8 - C 9 /163. RY*( 2) C 7 1.39 1.76 0.044 17. BD ( 1) C 8 - C 9 /192. RY*( 1) C 10 0.65 1.97 0.032 17. BD ( 1) C 8 - C 9 /193. RY*( 2) C 10 1.39 1.39 0.039 17. BD ( 1) C 8 - C 9 /432. BD*( 1) C 4 - C 7 3.34 1.18 0.056 17. BD ( 1) C 8 - C 9 /435. BD*( 1) C 7 - C 8 2.88 1.26 0.054 17. BD ( 1) C 8 - C 9 /439. BD*( 1) C 8 - H 17 1.26 1.18 0.034 17. BD ( 1) C 8 - C 9 /440. BD*( 1) C 9 - C 10 2.58 1.27 0.051 17. BD ( 1) C 8 - C 9 /442. BD*( 1) C 9 - H 16 1.11 1.16 0.032 17. BD ( 1) C 8 - C 9 /444. BD*( 1) C 10 - H 15 2.33 1.16 0.047 18. BD ( 1) C 8 - H 17 /162. RY*( 1) C 7 1.46 1.83 0.046 18. BD ( 1) C 8 - H 17 /182. RY*( 1) C 9 1.11 1.79 0.040 18. BD ( 1) C 8 - H 17 /435. BD*( 1) C 7 - C 8 0.98 1.08 0.029 18. BD ( 1) C 8 - H 17 /437. BD*( 1) C 7 - C 12 4.02 1.08 0.059 18. BD ( 1) C 8 - H 17 /438. BD*( 1) C 8 - C 9 0.95 1.10 0.029 18. BD ( 1) C 8 - H 17 /440. BD*( 1) C 9 - C 10 3.65 1.10 0.056 19. BD ( 1) C 9 - C 10 /172. RY*( 1) C 8 0.75 1.97 0.034 19. BD ( 1) C 9 - C 10 /173. RY*( 2) C 8 1.33 1.48 0.040 19. BD ( 1) C 9 - C 10 /202. RY*( 1) C 11 0.71 1.96 0.033 19. BD ( 1) C 9 - C 10 /203. RY*( 2) C 11 1.40 1.40 0.040 19. BD ( 1) C 9 - C 10 /438. BD*( 1) C 8 - C 9 2.57 1.28 0.051 19. BD ( 1) C 9 - C 10 /439. BD*( 1) C 8 - H 17 2.22 1.18 0.046 19. BD ( 1) C 9 - C 10 /442. BD*( 1) C 9 - H 16 1.14 1.16 0.033 19. BD ( 1) C 9 - C 10 /443. BD*( 1) C 10 - C 11 2.45 1.27 0.050 19. BD ( 1) C 9 - C 10 /444. BD*( 1) C 10 - H 15 1.13 1.16 0.032 19. BD ( 1) C 9 - C 10 /447. BD*( 1) C 11 - H 14 2.37 1.16 0.047 20. BD ( 2) C 9 - C 10 /174. RY*( 3) C 8 0.62 1.04 0.025 20. BD ( 2) C 9 - C 10 /175. RY*( 4) C 8 0.58 2.14 0.035 20. BD ( 2) C 9 - C 10 /205. RY*( 4) C 11 1.44 0.98 0.037 20. BD ( 2) C 9 - C 10 /436. BD*( 2) C 7 - C 8 20.71 0.28 0.069 20. BD ( 2) C 9 - C 10 /446. BD*( 2) C 11 - C 12 19.62 0.28 0.067 21. BD ( 1) C 9 - H 16 /172. RY*( 1) C 8 1.09 1.80 0.040 21. BD ( 1) C 9 - H 16 /192. RY*( 1) C 10 1.10 1.80 0.040 21. BD ( 1) C 9 - H 16 /435. BD*( 1) C 7 - C 8 3.87 1.09 0.058 21. BD ( 1) C 9 - H 16 /438. BD*( 1) C 8 - C 9 0.85 1.11 0.027 21. BD ( 1) C 9 - H 16 /440. BD*( 1) C 9 - C 10 0.76 1.10 0.026 21. BD ( 1) C 9 - H 16 /443. BD*( 1) C 10 - C 11 3.52 1.10 0.055 22. BD ( 1) C 10 - C 11 /182. RY*( 1) C 9 0.73 1.96 0.034 22. BD ( 1) C 10 - C 11 /183. RY*( 2) C 9 1.38 1.40 0.039 22. BD ( 1) C 10 - C 11 /212. RY*( 1) C 12 0.85 1.97 0.037 22. BD ( 1) C 10 - C 11 /213. RY*( 2) C 12 1.26 1.49 0.039 22. BD ( 1) C 10 - C 11 /440. BD*( 1) C 9 - C 10 2.45 1.27 0.050 22. BD ( 1) C 10 - C 11 /442. BD*( 1) C 9 - H 16 2.37 1.16 0.047 22. BD ( 1) C 10 - C 11 /444. BD*( 1) C 10 - H 15 1.10 1.16 0.032 22. BD ( 1) C 10 - C 11 /445. BD*( 1) C 11 - C 12 2.60 1.28 0.052 22. BD ( 1) C 10 - C 11 /447. BD*( 1) C 11 - H 14 1.13 1.16 0.032 22. BD ( 1) C 10 - C 11 /448. BD*( 1) C 12 - H 13 2.30 1.17 0.046 23. BD ( 1) C 10 - H 15 /182. RY*( 1) C 9 1.12 1.80 0.040 23. BD ( 1) C 10 - H 15 /202. RY*( 1) C 11 1.11 1.79 0.040 23. BD ( 1) C 10 - H 15 /438. BD*( 1) C 8 - C 9 3.52 1.11 0.056 23. BD ( 1) C 10 - H 15 /440. BD*( 1) C 9 - C 10 0.79 1.10 0.026 23. BD ( 1) C 10 - H 15 /443. BD*( 1) C 10 - C 11 0.76 1.10 0.026 23. BD ( 1) C 10 - H 15 /445. BD*( 1) C 11 - C 12 3.51 1.11 0.056 24. BD ( 1) C 11 - C 12 /162. RY*( 1) C 7 1.25 2.01 0.045 24. BD ( 1) C 11 - C 12 /163. RY*( 2) C 7 1.06 1.76 0.039 24. BD ( 1) C 11 - C 12 /192. RY*( 1) C 10 0.67 1.97 0.033 24. BD ( 1) C 11 - C 12 /193. RY*( 2) C 10 1.37 1.39 0.039 24. BD ( 1) C 11 - C 12 /432. BD*( 1) C 4 - C 7 3.34 1.19 0.056 24. BD ( 1) C 11 - C 12 /437. BD*( 1) C 7 - C 12 2.96 1.26 0.055 24. BD ( 1) C 11 - C 12 /443. BD*( 1) C 10 - C 11 2.58 1.27 0.051 24. BD ( 1) C 11 - C 12 /444. BD*( 1) C 10 - H 15 2.29 1.16 0.046 24. BD ( 1) C 11 - C 12 /447. BD*( 1) C 11 - H 14 1.13 1.16 0.032 24. BD ( 1) C 11 - C 12 /448. BD*( 1) C 12 - H 13 1.27 1.17 0.034 25. BD ( 2) C 11 - C 12 /195. RY*( 4) C 10 1.60 1.00 0.039 25. BD ( 2) C 11 - C 12 /436. BD*( 2) C 7 - C 8 18.90 0.28 0.066 25. BD ( 2) C 11 - C 12 /441. BD*( 2) C 9 - C 10 20.20 0.28 0.068 26. BD ( 1) C 11 - H 14 /192. RY*( 1) C 10 1.09 1.80 0.040 26. BD ( 1) C 11 - H 14 /212. RY*( 1) C 12 1.11 1.80 0.040 26. BD ( 1) C 11 - H 14 /437. BD*( 1) C 7 - C 12 3.92 1.09 0.058 26. BD ( 1) C 11 - H 14 /440. BD*( 1) C 9 - C 10 3.45 1.10 0.055 26. BD ( 1) C 11 - H 14 /443. BD*( 1) C 10 - C 11 0.75 1.10 0.026 26. BD ( 1) C 11 - H 14 /445. BD*( 1) C 11 - C 12 0.87 1.11 0.028 27. BD ( 1) C 12 - H 13 /162. RY*( 1) C 7 1.49 1.84 0.047 27. BD ( 1) C 12 - H 13 /202. RY*( 1) C 11 1.16 1.79 0.041 27. BD ( 1) C 12 - H 13 /435. BD*( 1) C 7 - C 8 3.97 1.08 0.059 27. BD ( 1) C 12 - H 13 /437. BD*( 1) C 7 - C 12 0.94 1.08 0.029 27. BD ( 1) C 12 - H 13 /443. BD*( 1) C 10 - C 11 3.63 1.10 0.056 27. BD ( 1) C 12 - H 13 /445. BD*( 1) C 11 - C 12 0.93 1.11 0.029 28. BD ( 1) C 18 - C 19 /122. RY*( 1) C 3 0.97 1.68 0.036 28. BD ( 1) C 18 - C 19 /247. RY*( 1) C 20 0.82 1.96 0.036 28. BD ( 1) C 18 - C 19 /248. RY*( 2) C 20 1.53 1.40 0.041 28. BD ( 1) C 18 - C 19 /278. RY*( 2) C 23 0.63 1.47 0.027 28. BD ( 1) C 18 - C 19 /428. BD*( 1) C 3 - C 4 1.57 1.33 0.041 28. BD ( 1) C 18 - C 19 /429. BD*( 2) C 3 - C 4 0.64 0.74 0.020 28. BD ( 1) C 18 - C 19 /430. BD*( 1) C 3 - C 18 2.68 1.17 0.050 28. BD ( 1) C 18 - C 19 /451. BD*( 1) C 18 - C 23 3.53 1.25 0.059 28. BD ( 1) C 18 - C 19 /452. BD*( 1) C 19 - C 20 2.54 1.27 0.051 28. BD ( 1) C 18 - C 19 /453. BD*( 1) C 19 - H 28 1.08 1.16 0.032 28. BD ( 1) C 18 - C 19 /456. BD*( 1) C 20 - H 27 2.09 1.16 0.044 28. BD ( 1) C 18 - C 19 /462. BD*( 1) C 23 - H 24 2.09 1.16 0.044 29. BD ( 2) C 18 - C 19 /250. RY*( 4) C 20 1.25 0.97 0.034 29. BD ( 2) C 18 - C 19 /279. RY*( 3) C 23 0.77 2.00 0.039 29. BD ( 2) C 18 - C 19 /426. BD*( 1) C 2 - C 3 2.32 0.67 0.038 29. BD ( 2) C 18 - C 19 /428. BD*( 1) C 3 - C 4 1.74 0.89 0.038 29. BD ( 2) C 18 - C 19 /429. BD*( 2) C 3 - C 4 6.13 0.30 0.040 29. BD ( 2) C 18 - C 19 /455. BD*( 2) C 20 - C 21 20.12 0.28 0.067 29. BD ( 2) C 18 - C 19 /460. BD*( 2) C 22 - C 23 19.54 0.28 0.067 30. BD ( 1) C 18 - C 23 /122. RY*( 1) C 3 1.37 1.68 0.043 30. BD ( 1) C 18 - C 23 /238. RY*( 2) C 19 0.64 1.48 0.028 30. BD ( 1) C 18 - C 23 /267. RY*( 1) C 22 0.81 1.96 0.036 30. BD ( 1) C 18 - C 23 /268. RY*( 2) C 22 1.54 1.39 0.042 30. BD ( 1) C 18 - C 23 /426. BD*( 1) C 2 - C 3 1.68 1.11 0.039 30. BD ( 1) C 18 - C 23 /429. BD*( 2) C 3 - C 4 0.97 0.74 0.025 30. BD ( 1) C 18 - C 23 /430. BD*( 1) C 3 - C 18 2.80 1.17 0.051 30. BD ( 1) C 18 - C 23 /449. BD*( 1) C 18 - C 19 3.53 1.25 0.059 30. BD ( 1) C 18 - C 23 /453. BD*( 1) C 19 - H 28 2.16 1.16 0.045 30. BD ( 1) C 18 - C 23 /459. BD*( 1) C 22 - C 23 2.50 1.27 0.051 30. BD ( 1) C 18 - C 23 /461. BD*( 1) C 22 - H 25 2.11 1.16 0.044 30. BD ( 1) C 18 - C 23 /462. BD*( 1) C 23 - H 24 1.05 1.16 0.031 31. BD ( 1) C 19 - C 20 /227. RY*( 1) C 18 1.06 2.00 0.041 31. BD ( 1) C 19 - C 20 /228. RY*( 2) C 18 1.19 1.71 0.041 31. BD ( 1) C 19 - C 20 /257. RY*( 1) C 21 0.67 1.97 0.033 31. BD ( 1) C 19 - C 20 /258. RY*( 2) C 21 1.39 1.40 0.040 31. BD ( 1) C 19 - C 20 /430. BD*( 1) C 3 - C 18 3.44 1.18 0.057 31. BD ( 1) C 19 - C 20 /449. BD*( 1) C 18 - C 19 3.03 1.26 0.055 31. BD ( 1) C 19 - C 20 /453. BD*( 1) C 19 - H 28 1.25 1.17 0.034 31. BD ( 1) C 19 - C 20 /454. BD*( 1) C 20 - C 21 2.54 1.27 0.051 31. BD ( 1) C 19 - C 20 /456. BD*( 1) C 20 - H 27 1.12 1.17 0.032 31. BD ( 1) C 19 - C 20 /458. BD*( 1) C 21 - H 26 2.28 1.17 0.046 32. BD ( 1) C 19 - H 28 /227. RY*( 1) C 18 1.54 1.83 0.047 32. BD ( 1) C 19 - H 28 /247. RY*( 1) C 20 1.15 1.79 0.041 32. BD ( 1) C 19 - H 28 /449. BD*( 1) C 18 - C 19 0.99 1.09 0.029 32. BD ( 1) C 19 - H 28 /451. BD*( 1) C 18 - C 23 4.05 1.09 0.059 32. BD ( 1) C 19 - H 28 /452. BD*( 1) C 19 - C 20 0.92 1.10 0.028 32. BD ( 1) C 19 - H 28 /454. BD*( 1) C 20 - C 21 3.54 1.10 0.056 33. BD ( 1) C 20 - C 21 /237. RY*( 1) C 19 0.80 1.97 0.036 33. BD ( 1) C 20 - C 21 /238. RY*( 2) C 19 1.31 1.48 0.040 33. BD ( 1) C 20 - C 21 /267. RY*( 1) C 22 0.69 1.96 0.033 33. BD ( 1) C 20 - C 21 /268. RY*( 2) C 22 1.44 1.40 0.040 33. BD ( 1) C 20 - C 21 /452. BD*( 1) C 19 - C 20 2.58 1.27 0.051 33. BD ( 1) C 20 - C 21 /453. BD*( 1) C 19 - H 28 2.30 1.17 0.046 33. BD ( 1) C 20 - C 21 /456. BD*( 1) C 20 - H 27 1.13 1.16 0.033 33. BD ( 1) C 20 - C 21 /457. BD*( 1) C 21 - C 22 2.42 1.27 0.050 33. BD ( 1) C 20 - C 21 /458. BD*( 1) C 21 - H 26 1.11 1.16 0.032 33. BD ( 1) C 20 - C 21 /461. BD*( 1) C 22 - H 25 2.34 1.16 0.047 34. BD ( 2) C 20 - C 21 /240. RY*( 4) C 19 1.25 1.55 0.043 34. BD ( 2) C 20 - C 21 /270. RY*( 4) C 22 1.54 1.02 0.039 34. BD ( 2) C 20 - C 21 /450. BD*( 2) C 18 - C 19 20.88 0.28 0.069 34. BD ( 2) C 20 - C 21 /460. BD*( 2) C 22 - C 23 19.67 0.28 0.067 35. BD ( 1) C 20 - H 27 /237. RY*( 1) C 19 1.08 1.80 0.040 35. BD ( 1) C 20 - H 27 /257. RY*( 1) C 21 1.10 1.80 0.040 35. BD ( 1) C 20 - H 27 /449. BD*( 1) C 18 - C 19 3.87 1.09 0.058 35. BD ( 1) C 20 - H 27 /452. BD*( 1) C 19 - C 20 0.84 1.10 0.027 35. BD ( 1) C 20 - H 27 /454. BD*( 1) C 20 - C 21 0.77 1.10 0.026 35. BD ( 1) C 20 - H 27 /457. BD*( 1) C 21 - C 22 3.51 1.10 0.055 36. BD ( 1) C 21 - C 22 /247. RY*( 1) C 20 0.68 1.96 0.033 36. BD ( 1) C 21 - C 22 /248. RY*( 2) C 20 1.45 1.40 0.040 36. BD ( 1) C 21 - C 22 /277. RY*( 1) C 23 0.77 1.96 0.035 36. BD ( 1) C 21 - C 22 /278. RY*( 2) C 23 1.35 1.47 0.040 36. BD ( 1) C 21 - C 22 /454. BD*( 1) C 20 - C 21 2.43 1.27 0.050 36. BD ( 1) C 21 - C 22 /456. BD*( 1) C 20 - H 27 2.35 1.16 0.047 36. BD ( 1) C 21 - C 22 /458. BD*( 1) C 21 - H 26 1.11 1.16 0.032 36. BD ( 1) C 21 - C 22 /459. BD*( 1) C 22 - C 23 2.57 1.28 0.051 36. BD ( 1) C 21 - C 22 /461. BD*( 1) C 22 - H 25 1.12 1.16 0.032 36. BD ( 1) C 21 - C 22 /462. BD*( 1) C 23 - H 24 2.31 1.17 0.046 37. BD ( 1) C 21 - H 26 /247. RY*( 1) C 20 1.12 1.79 0.040 37. BD ( 1) C 21 - H 26 /267. RY*( 1) C 22 1.11 1.79 0.040 37. BD ( 1) C 21 - H 26 /452. BD*( 1) C 19 - C 20 3.55 1.11 0.056 37. BD ( 1) C 21 - H 26 /454. BD*( 1) C 20 - C 21 0.79 1.10 0.026 37. BD ( 1) C 21 - H 26 /457. BD*( 1) C 21 - C 22 0.77 1.10 0.026 37. BD ( 1) C 21 - H 26 /459. BD*( 1) C 22 - C 23 3.52 1.11 0.056 38. BD ( 1) C 22 - C 23 /227. RY*( 1) C 18 1.15 2.00 0.043 38. BD ( 1) C 22 - C 23 /228. RY*( 2) C 18 1.07 1.71 0.038 38. BD ( 1) C 22 - C 23 /229. RY*( 3) C 18 0.53 1.62 0.026 38. BD ( 1) C 22 - C 23 /257. RY*( 1) C 21 0.67 1.97 0.033 38. BD ( 1) C 22 - C 23 /258. RY*( 2) C 21 1.38 1.40 0.039 38. BD ( 1) C 22 - C 23 /430. BD*( 1) C 3 - C 18 3.31 1.18 0.056 38. BD ( 1) C 22 - C 23 /451. BD*( 1) C 18 - C 23 2.96 1.26 0.055 38. BD ( 1) C 22 - C 23 /457. BD*( 1) C 21 - C 22 2.53 1.27 0.051 38. BD ( 1) C 22 - C 23 /458. BD*( 1) C 21 - H 26 2.28 1.17 0.046 38. BD ( 1) C 22 - C 23 /461. BD*( 1) C 22 - H 25 1.13 1.17 0.032 38. BD ( 1) C 22 - C 23 /462. BD*( 1) C 23 - H 24 1.23 1.17 0.034 39. BD ( 2) C 22 - C 23 /260. RY*( 4) C 21 1.57 1.00 0.039 39. BD ( 2) C 22 - C 23 /450. BD*( 2) C 18 - C 19 19.61 0.28 0.067 39. BD ( 2) C 22 - C 23 /455. BD*( 2) C 20 - C 21 20.44 0.28 0.068 40. BD ( 1) C 22 - H 25 /257. RY*( 1) C 21 1.09 1.80 0.040 40. BD ( 1) C 22 - H 25 /277. RY*( 1) C 23 1.09 1.79 0.040 40. BD ( 1) C 22 - H 25 /451. BD*( 1) C 18 - C 23 3.87 1.09 0.058 40. BD ( 1) C 22 - H 25 /454. BD*( 1) C 20 - C 21 3.49 1.10 0.055 40. BD ( 1) C 22 - H 25 /457. BD*( 1) C 21 - C 22 0.76 1.10 0.026 40. BD ( 1) C 22 - H 25 /459. BD*( 1) C 22 - C 23 0.86 1.11 0.027 41. BD ( 1) C 23 - H 24 /227. RY*( 1) C 18 1.50 1.82 0.047 41. BD ( 1) C 23 - H 24 /267. RY*( 1) C 22 1.13 1.79 0.040 41. BD ( 1) C 23 - H 24 /449. BD*( 1) C 18 - C 19 4.07 1.08 0.059 41. BD ( 1) C 23 - H 24 /451. BD*( 1) C 18 - C 23 0.96 1.08 0.029 41. BD ( 1) C 23 - H 24 /457. BD*( 1) C 21 - C 22 3.57 1.10 0.056 41. BD ( 1) C 23 - H 24 /459. BD*( 1) C 22 - C 23 0.93 1.10 0.029 42. BD ( 1) C 29 - C 30 /112. RY*( 1) C 2 1.37 1.68 0.043 42. BD ( 1) C 29 - C 30 /312. RY*( 1) C 31 0.81 1.96 0.036 42. BD ( 1) C 29 - C 30 /313. RY*( 2) C 31 1.54 1.39 0.042 42. BD ( 1) C 29 - C 30 /343. RY*( 2) C 34 0.64 1.48 0.028 42. BD ( 1) C 29 - C 30 /423. BD*( 2) C 1 - C 2 0.97 0.74 0.025 42. BD ( 1) C 29 - C 30 /426. BD*( 1) C 2 - C 3 1.68 1.11 0.039 42. BD ( 1) C 29 - C 30 /427. BD*( 1) C 2 - C 29 2.80 1.17 0.051 42. BD ( 1) C 29 - C 30 /464. BD*( 1) C 29 - C 34 3.53 1.25 0.059 42. BD ( 1) C 29 - C 30 /466. BD*( 1) C 30 - C 31 2.50 1.27 0.051 42. BD ( 1) C 29 - C 30 /468. BD*( 1) C 30 - H 39 1.05 1.16 0.031 42. BD ( 1) C 29 - C 30 /470. BD*( 1) C 31 - H 38 2.11 1.16 0.044 42. BD ( 1) C 29 - C 30 /476. BD*( 1) C 34 - H 35 2.16 1.16 0.045 43. BD ( 1) C 29 - C 34 /112. RY*( 1) C 2 0.97 1.68 0.036 43. BD ( 1) C 29 - C 34 /303. RY*( 2) C 30 0.63 1.47 0.027 43. BD ( 1) C 29 - C 34 /332. RY*( 1) C 33 0.82 1.96 0.036 43. BD ( 1) C 29 - C 34 /333. RY*( 2) C 33 1.53 1.40 0.041 43. BD ( 1) C 29 - C 34 /422. BD*( 1) C 1 - C 2 1.57 1.33 0.041 43. BD ( 1) C 29 - C 34 /423. BD*( 2) C 1 - C 2 0.64 0.74 0.020 43. BD ( 1) C 29 - C 34 /427. BD*( 1) C 2 - C 29 2.68 1.17 0.050 43. BD ( 1) C 29 - C 34 /463. BD*( 1) C 29 - C 30 3.53 1.25 0.059 43. BD ( 1) C 29 - C 34 /468. BD*( 1) C 30 - H 39 2.09 1.16 0.044 43. BD ( 1) C 29 - C 34 /474. BD*( 1) C 33 - C 34 2.54 1.27 0.051 43. BD ( 1) C 29 - C 34 /475. BD*( 1) C 33 - H 36 2.09 1.16 0.044 43. BD ( 1) C 29 - C 34 /476. BD*( 1) C 34 - H 35 1.08 1.16 0.032 44. BD ( 2) C 29 - C 34 /304. RY*( 3) C 30 0.77 2.00 0.039 44. BD ( 2) C 29 - C 34 /335. RY*( 4) C 33 1.25 0.97 0.034 44. BD ( 2) C 29 - C 34 /422. BD*( 1) C 1 - C 2 1.74 0.89 0.038 44. BD ( 2) C 29 - C 34 /423. BD*( 2) C 1 - C 2 6.13 0.30 0.040 44. BD ( 2) C 29 - C 34 /426. BD*( 1) C 2 - C 3 2.32 0.67 0.038 44. BD ( 2) C 29 - C 34 /467. BD*( 2) C 30 - C 31 19.54 0.28 0.067 44. BD ( 2) C 29 - C 34 /472. BD*( 2) C 32 - C 33 20.12 0.28 0.067 45. BD ( 1) C 30 - C 31 /292. RY*( 1) C 29 1.15 2.00 0.043 45. BD ( 1) C 30 - C 31 /293. RY*( 2) C 29 1.07 1.71 0.038 45. BD ( 1) C 30 - C 31 /294. RY*( 3) C 29 0.53 1.62 0.026 45. BD ( 1) C 30 - C 31 /322. RY*( 1) C 32 0.67 1.97 0.033 45. BD ( 1) C 30 - C 31 /323. RY*( 2) C 32 1.38 1.40 0.039 45. BD ( 1) C 30 - C 31 /427. BD*( 1) C 2 - C 29 3.31 1.18 0.056 45. BD ( 1) C 30 - C 31 /463. BD*( 1) C 29 - C 30 2.96 1.26 0.055 45. BD ( 1) C 30 - C 31 /468. BD*( 1) C 30 - H 39 1.23 1.17 0.034 45. BD ( 1) C 30 - C 31 /469. BD*( 1) C 31 - C 32 2.53 1.27 0.051 45. BD ( 1) C 30 - C 31 /470. BD*( 1) C 31 - H 38 1.13 1.17 0.032 45. BD ( 1) C 30 - C 31 /473. BD*( 1) C 32 - H 37 2.28 1.17 0.046 46. BD ( 2) C 30 - C 31 /325. RY*( 4) C 32 1.57 1.00 0.039 46. BD ( 2) C 30 - C 31 /465. BD*( 2) C 29 - C 34 19.61 0.28 0.067 46. BD ( 2) C 30 - C 31 /472. BD*( 2) C 32 - C 33 20.44 0.28 0.068 47. BD ( 1) C 30 - H 39 /292. RY*( 1) C 29 1.50 1.82 0.047 47. BD ( 1) C 30 - H 39 /312. RY*( 1) C 31 1.13 1.79 0.040 47. BD ( 1) C 30 - H 39 /463. BD*( 1) C 29 - C 30 0.96 1.08 0.029 47. BD ( 1) C 30 - H 39 /464. BD*( 1) C 29 - C 34 4.07 1.08 0.059 47. BD ( 1) C 30 - H 39 /466. BD*( 1) C 30 - C 31 0.93 1.10 0.029 47. BD ( 1) C 30 - H 39 /469. BD*( 1) C 31 - C 32 3.57 1.10 0.056 48. BD ( 1) C 31 - C 32 /302. RY*( 1) C 30 0.77 1.96 0.035 48. BD ( 1) C 31 - C 32 /303. RY*( 2) C 30 1.35 1.47 0.040 48. BD ( 1) C 31 - C 32 /332. RY*( 1) C 33 0.68 1.96 0.033 48. BD ( 1) C 31 - C 32 /333. RY*( 2) C 33 1.45 1.40 0.040 48. BD ( 1) C 31 - C 32 /466. BD*( 1) C 30 - C 31 2.57 1.28 0.051 48. BD ( 1) C 31 - C 32 /468. BD*( 1) C 30 - H 39 2.31 1.17 0.046 48. BD ( 1) C 31 - C 32 /470. BD*( 1) C 31 - H 38 1.12 1.16 0.032 48. BD ( 1) C 31 - C 32 /471. BD*( 1) C 32 - C 33 2.43 1.27 0.050 48. BD ( 1) C 31 - C 32 /473. BD*( 1) C 32 - H 37 1.11 1.16 0.032 48. BD ( 1) C 31 - C 32 /475. BD*( 1) C 33 - H 36 2.35 1.16 0.047 49. BD ( 1) C 31 - H 38 /302. RY*( 1) C 30 1.09 1.79 0.040 49. BD ( 1) C 31 - H 38 /322. RY*( 1) C 32 1.09 1.80 0.040 49. BD ( 1) C 31 - H 38 /463. BD*( 1) C 29 - C 30 3.87 1.09 0.058 49. BD ( 1) C 31 - H 38 /466. BD*( 1) C 30 - C 31 0.86 1.11 0.027 49. BD ( 1) C 31 - H 38 /469. BD*( 1) C 31 - C 32 0.76 1.10 0.026 49. BD ( 1) C 31 - H 38 /471. BD*( 1) C 32 - C 33 3.49 1.10 0.055 50. BD ( 1) C 32 - C 33 /312. RY*( 1) C 31 0.69 1.96 0.033 50. BD ( 1) C 32 - C 33 /313. RY*( 2) C 31 1.44 1.40 0.040 50. BD ( 1) C 32 - C 33 /342. RY*( 1) C 34 0.80 1.97 0.036 50. BD ( 1) C 32 - C 33 /343. RY*( 2) C 34 1.31 1.48 0.040 50. BD ( 1) C 32 - C 33 /469. BD*( 1) C 31 - C 32 2.42 1.27 0.050 50. BD ( 1) C 32 - C 33 /470. BD*( 1) C 31 - H 38 2.34 1.16 0.047 50. BD ( 1) C 32 - C 33 /473. BD*( 1) C 32 - H 37 1.11 1.16 0.032 50. BD ( 1) C 32 - C 33 /474. BD*( 1) C 33 - C 34 2.58 1.27 0.051 50. BD ( 1) C 32 - C 33 /475. BD*( 1) C 33 - H 36 1.13 1.16 0.033 50. BD ( 1) C 32 - C 33 /476. BD*( 1) C 34 - H 35 2.30 1.17 0.046 51. BD ( 2) C 32 - C 33 /315. RY*( 4) C 31 1.54 1.02 0.039 51. BD ( 2) C 32 - C 33 /345. RY*( 4) C 34 1.25 1.55 0.043 51. BD ( 2) C 32 - C 33 /465. BD*( 2) C 29 - C 34 20.88 0.28 0.069 51. BD ( 2) C 32 - C 33 /467. BD*( 2) C 30 - C 31 19.67 0.28 0.067 52. BD ( 1) C 32 - H 37 /312. RY*( 1) C 31 1.11 1.79 0.040 52. BD ( 1) C 32 - H 37 /332. RY*( 1) C 33 1.12 1.79 0.040 52. BD ( 1) C 32 - H 37 /466. BD*( 1) C 30 - C 31 3.52 1.11 0.056 52. BD ( 1) C 32 - H 37 /469. BD*( 1) C 31 - C 32 0.77 1.10 0.026 52. BD ( 1) C 32 - H 37 /471. BD*( 1) C 32 - C 33 0.79 1.10 0.026 52. BD ( 1) C 32 - H 37 /474. BD*( 1) C 33 - C 34 3.55 1.11 0.056 53. BD ( 1) C 33 - C 34 /292. RY*( 1) C 29 1.06 2.00 0.041 53. BD ( 1) C 33 - C 34 /293. RY*( 2) C 29 1.19 1.71 0.041 53. BD ( 1) C 33 - C 34 /322. RY*( 1) C 32 0.67 1.97 0.033 53. BD ( 1) C 33 - C 34 /323. RY*( 2) C 32 1.39 1.40 0.040 53. BD ( 1) C 33 - C 34 /427. BD*( 1) C 2 - C 29 3.44 1.18 0.057 53. BD ( 1) C 33 - C 34 /464. BD*( 1) C 29 - C 34 3.03 1.26 0.055 53. BD ( 1) C 33 - C 34 /471. BD*( 1) C 32 - C 33 2.54 1.27 0.051 53. BD ( 1) C 33 - C 34 /473. BD*( 1) C 32 - H 37 2.28 1.17 0.046 53. BD ( 1) C 33 - C 34 /475. BD*( 1) C 33 - H 36 1.12 1.17 0.032 53. BD ( 1) C 33 - C 34 /476. BD*( 1) C 34 - H 35 1.25 1.17 0.034 54. BD ( 1) C 33 - H 36 /322. RY*( 1) C 32 1.10 1.80 0.040 54. BD ( 1) C 33 - H 36 /342. RY*( 1) C 34 1.08 1.80 0.040 54. BD ( 1) C 33 - H 36 /464. BD*( 1) C 29 - C 34 3.87 1.09 0.058 54. BD ( 1) C 33 - H 36 /469. BD*( 1) C 31 - C 32 3.51 1.10 0.055 54. BD ( 1) C 33 - H 36 /471. BD*( 1) C 32 - C 33 0.77 1.10 0.026 54. BD ( 1) C 33 - H 36 /474. BD*( 1) C 33 - C 34 0.84 1.10 0.027 55. BD ( 1) C 34 - H 35 /292. RY*( 1) C 29 1.54 1.83 0.047 55. BD ( 1) C 34 - H 35 /332. RY*( 1) C 33 1.15 1.79 0.041 55. BD ( 1) C 34 - H 35 /463. BD*( 1) C 29 - C 30 4.05 1.09 0.059 55. BD ( 1) C 34 - H 35 /464. BD*( 1) C 29 - C 34 0.99 1.09 0.029 55. BD ( 1) C 34 - H 35 /471. BD*( 1) C 32 - C 33 3.54 1.10 0.056 55. BD ( 1) C 34 - H 35 /474. BD*( 1) C 33 - C 34 0.92 1.10 0.028 56. BD ( 1) C 40 - C 41 /102. RY*( 1) C 1 1.38 1.75 0.044 56. BD ( 1) C 40 - C 41 /377. RY*( 1) C 42 0.75 1.95 0.034 56. BD ( 1) C 40 - C 41 /378. RY*( 2) C 42 1.56 1.39 0.042 56. BD ( 1) C 40 - C 41 /408. RY*( 2) C 45 0.64 1.48 0.028 56. BD ( 1) C 40 - C 41 /422. BD*( 1) C 1 - C 2 2.32 1.31 0.049 56. BD ( 1) C 40 - C 41 /425. BD*( 1) C 1 - C 40 2.69 1.17 0.050 56. BD ( 1) C 40 - C 41 /479. BD*( 1) C 40 - C 45 3.46 1.25 0.059 56. BD ( 1) C 40 - C 41 /480. BD*( 1) C 41 - C 42 2.43 1.27 0.050 56. BD ( 1) C 40 - C 41 /481. BD*( 1) C 41 - H 50 1.11 1.17 0.032 56. BD ( 1) C 40 - C 41 /484. BD*( 1) C 42 - H 49 2.13 1.15 0.044 56. BD ( 1) C 40 - C 41 /490. BD*( 1) C 45 - H 46 2.16 1.16 0.045 57. BD ( 2) C 40 - C 41 /104. RY*( 3) C 1 0.70 1.09 0.027 57. BD ( 2) C 40 - C 41 /380. RY*( 4) C 42 1.51 1.00 0.038 57. BD ( 2) C 40 - C 41 /409. RY*( 3) C 45 0.78 1.98 0.039 57. BD ( 2) C 40 - C 41 /422. BD*( 1) C 1 - C 2 1.15 0.87 0.031 57. BD ( 2) C 40 - C 41 /423. BD*( 2) C 1 - C 2 10.17 0.28 0.051 57. BD ( 2) C 40 - C 41 /424. BD*( 1) C 1 - C 5 1.54 0.65 0.031 57. BD ( 2) C 40 - C 41 /483. BD*( 2) C 42 - C 43 20.28 0.28 0.067 57. BD ( 2) C 40 - C 41 /488. BD*( 2) C 44 - C 45 19.93 0.28 0.067 58. BD ( 1) C 40 - C 45 /102. RY*( 1) C 1 1.25 1.75 0.042 58. BD ( 1) C 40 - C 45 /368. RY*( 2) C 41 0.54 1.47 0.025 58. BD ( 1) C 40 - C 45 /397. RY*( 1) C 44 0.77 1.95 0.035 58. BD ( 1) C 40 - C 45 /398. RY*( 2) C 44 1.53 1.39 0.041 58. BD ( 1) C 40 - C 45 /423. BD*( 2) C 1 - C 2 0.61 0.73 0.019 58. BD ( 1) C 40 - C 45 /424. BD*( 1) C 1 - C 5 1.86 1.09 0.041 58. BD ( 1) C 40 - C 45 /425. BD*( 1) C 1 - C 40 2.92 1.18 0.052 58. BD ( 1) C 40 - C 45 /477. BD*( 1) C 40 - C 41 3.47 1.25 0.059 58. BD ( 1) C 40 - C 45 /481. BD*( 1) C 41 - H 50 2.08 1.17 0.044 58. BD ( 1) C 40 - C 45 /487. BD*( 1) C 44 - C 45 2.56 1.27 0.051 58. BD ( 1) C 40 - C 45 /489. BD*( 1) C 44 - H 47 2.13 1.15 0.044 58. BD ( 1) C 40 - C 45 /490. BD*( 1) C 45 - H 46 1.07 1.16 0.032 59. BD ( 1) C 41 - C 42 /357. RY*( 1) C 40 0.97 2.01 0.039 59. BD ( 1) C 41 - C 42 /358. RY*( 2) C 40 1.39 1.76 0.044 59. BD ( 1) C 41 - C 42 /387. RY*( 1) C 43 0.65 1.97 0.032 59. BD ( 1) C 41 - C 42 /388. RY*( 2) C 43 1.39 1.39 0.039 59. BD ( 1) C 41 - C 42 /425. BD*( 1) C 1 - C 40 3.34 1.18 0.056 59. BD ( 1) C 41 - C 42 /477. BD*( 1) C 40 - C 41 2.88 1.26 0.054 59. BD ( 1) C 41 - C 42 /481. BD*( 1) C 41 - H 50 1.26 1.18 0.034 59. BD ( 1) C 41 - C 42 /482. BD*( 1) C 42 - C 43 2.58 1.27 0.051 59. BD ( 1) C 41 - C 42 /484. BD*( 1) C 42 - H 49 1.11 1.16 0.032 59. BD ( 1) C 41 - C 42 /486. BD*( 1) C 43 - H 48 2.33 1.16 0.047 60. BD ( 1) C 41 - H 50 /357. RY*( 1) C 40 1.46 1.83 0.046 60. BD ( 1) C 41 - H 50 /377. RY*( 1) C 42 1.11 1.79 0.040 60. BD ( 1) C 41 - H 50 /477. BD*( 1) C 40 - C 41 0.98 1.08 0.029 60. BD ( 1) C 41 - H 50 /479. BD*( 1) C 40 - C 45 4.02 1.08 0.059 60. BD ( 1) C 41 - H 50 /480. BD*( 1) C 41 - C 42 0.95 1.10 0.029 60. BD ( 1) C 41 - H 50 /482. BD*( 1) C 42 - C 43 3.65 1.10 0.056 61. BD ( 1) C 42 - C 43 /367. RY*( 1) C 41 0.75 1.97 0.034 61. BD ( 1) C 42 - C 43 /368. RY*( 2) C 41 1.33 1.48 0.040 61. BD ( 1) C 42 - C 43 /397. RY*( 1) C 44 0.71 1.96 0.033 61. BD ( 1) C 42 - C 43 /398. RY*( 2) C 44 1.40 1.40 0.040 61. BD ( 1) C 42 - C 43 /480. BD*( 1) C 41 - C 42 2.57 1.28 0.051 61. BD ( 1) C 42 - C 43 /481. BD*( 1) C 41 - H 50 2.22 1.18 0.046 61. BD ( 1) C 42 - C 43 /484. BD*( 1) C 42 - H 49 1.14 1.16 0.033 61. BD ( 1) C 42 - C 43 /485. BD*( 1) C 43 - C 44 2.45 1.27 0.050 61. BD ( 1) C 42 - C 43 /486. BD*( 1) C 43 - H 48 1.13 1.16 0.032 61. BD ( 1) C 42 - C 43 /489. BD*( 1) C 44 - H 47 2.37 1.16 0.047 62. BD ( 2) C 42 - C 43 /369. RY*( 3) C 41 0.62 1.04 0.025 62. BD ( 2) C 42 - C 43 /370. RY*( 4) C 41 0.58 2.14 0.035 62. BD ( 2) C 42 - C 43 /400. RY*( 4) C 44 1.44 0.98 0.037 62. BD ( 2) C 42 - C 43 /478. BD*( 2) C 40 - C 41 20.71 0.28 0.069 62. BD ( 2) C 42 - C 43 /488. BD*( 2) C 44 - C 45 19.62 0.28 0.067 63. BD ( 1) C 42 - H 49 /367. RY*( 1) C 41 1.09 1.80 0.040 63. BD ( 1) C 42 - H 49 /387. RY*( 1) C 43 1.10 1.80 0.040 63. BD ( 1) C 42 - H 49 /477. BD*( 1) C 40 - C 41 3.87 1.09 0.058 63. BD ( 1) C 42 - H 49 /480. BD*( 1) C 41 - C 42 0.85 1.11 0.027 63. BD ( 1) C 42 - H 49 /482. BD*( 1) C 42 - C 43 0.76 1.10 0.026 63. BD ( 1) C 42 - H 49 /485. BD*( 1) C 43 - C 44 3.52 1.10 0.055 64. BD ( 1) C 43 - C 44 /377. RY*( 1) C 42 0.73 1.96 0.034 64. BD ( 1) C 43 - C 44 /378. RY*( 2) C 42 1.38 1.40 0.039 64. BD ( 1) C 43 - C 44 /407. RY*( 1) C 45 0.85 1.97 0.037 64. BD ( 1) C 43 - C 44 /408. RY*( 2) C 45 1.26 1.49 0.039 64. BD ( 1) C 43 - C 44 /482. BD*( 1) C 42 - C 43 2.45 1.27 0.050 64. BD ( 1) C 43 - C 44 /484. BD*( 1) C 42 - H 49 2.37 1.16 0.047 64. BD ( 1) C 43 - C 44 /486. BD*( 1) C 43 - H 48 1.10 1.16 0.032 64. BD ( 1) C 43 - C 44 /487. BD*( 1) C 44 - C 45 2.60 1.28 0.052 64. BD ( 1) C 43 - C 44 /489. BD*( 1) C 44 - H 47 1.13 1.16 0.032 64. BD ( 1) C 43 - C 44 /490. BD*( 1) C 45 - H 46 2.30 1.17 0.046 65. BD ( 1) C 43 - H 48 /377. RY*( 1) C 42 1.12 1.80 0.040 65. BD ( 1) C 43 - H 48 /397. RY*( 1) C 44 1.11 1.79 0.040 65. BD ( 1) C 43 - H 48 /480. BD*( 1) C 41 - C 42 3.52 1.11 0.056 65. BD ( 1) C 43 - H 48 /482. BD*( 1) C 42 - C 43 0.79 1.10 0.026 65. BD ( 1) C 43 - H 48 /485. BD*( 1) C 43 - C 44 0.76 1.10 0.026 65. BD ( 1) C 43 - H 48 /487. BD*( 1) C 44 - C 45 3.51 1.11 0.056 66. BD ( 1) C 44 - C 45 /357. RY*( 1) C 40 1.25 2.01 0.045 66. BD ( 1) C 44 - C 45 /358. RY*( 2) C 40 1.06 1.76 0.039 66. BD ( 1) C 44 - C 45 /387. RY*( 1) C 43 0.67 1.97 0.033 66. BD ( 1) C 44 - C 45 /388. RY*( 2) C 43 1.37 1.39 0.039 66. BD ( 1) C 44 - C 45 /425. BD*( 1) C 1 - C 40 3.34 1.19 0.056 66. BD ( 1) C 44 - C 45 /479. BD*( 1) C 40 - C 45 2.96 1.26 0.055 66. BD ( 1) C 44 - C 45 /485. BD*( 1) C 43 - C 44 2.58 1.27 0.051 66. BD ( 1) C 44 - C 45 /486. BD*( 1) C 43 - H 48 2.29 1.16 0.046 66. BD ( 1) C 44 - C 45 /489. BD*( 1) C 44 - H 47 1.13 1.16 0.032 66. BD ( 1) C 44 - C 45 /490. BD*( 1) C 45 - H 46 1.27 1.17 0.034 67. BD ( 2) C 44 - C 45 /390. RY*( 4) C 43 1.60 1.00 0.039 67. BD ( 2) C 44 - C 45 /478. BD*( 2) C 40 - C 41 18.90 0.28 0.066 67. BD ( 2) C 44 - C 45 /483. BD*( 2) C 42 - C 43 20.20 0.28 0.068 68. BD ( 1) C 44 - H 47 /387. RY*( 1) C 43 1.09 1.80 0.040 68. BD ( 1) C 44 - H 47 /407. RY*( 1) C 45 1.11 1.80 0.040 68. BD ( 1) C 44 - H 47 /479. BD*( 1) C 40 - C 45 3.92 1.09 0.058 68. BD ( 1) C 44 - H 47 /482. BD*( 1) C 42 - C 43 3.45 1.10 0.055 68. BD ( 1) C 44 - H 47 /485. BD*( 1) C 43 - C 44 0.75 1.10 0.026 68. BD ( 1) C 44 - H 47 /487. BD*( 1) C 44 - C 45 0.87 1.11 0.028 69. BD ( 1) C 45 - H 46 /357. RY*( 1) C 40 1.49 1.84 0.047 69. BD ( 1) C 45 - H 46 /397. RY*( 1) C 44 1.16 1.79 0.041 69. BD ( 1) C 45 - H 46 /477. BD*( 1) C 40 - C 41 3.97 1.08 0.059 69. BD ( 1) C 45 - H 46 /479. BD*( 1) C 40 - C 45 0.94 1.08 0.029 69. BD ( 1) C 45 - H 46 /485. BD*( 1) C 43 - C 44 3.63 1.10 0.056 69. BD ( 1) C 45 - H 46 /487. BD*( 1) C 44 - C 45 0.93 1.11 0.029 70. CR ( 1) C 1 /112. RY*( 1) C 2 1.39 11.04 0.111 70. CR ( 1) C 1 /114. RY*( 3) C 2 0.80 10.93 0.084 70. CR ( 1) C 1 /143. RY*( 2) C 5 0.88 11.47 0.090 70. CR ( 1) C 1 /357. RY*( 1) C 40 1.12 11.37 0.101 70. CR ( 1) C 1 /422. BD*( 1) C 1 - C 2 1.26 10.69 0.104 70. CR ( 1) C 1 /426. BD*( 1) C 2 - C 3 0.57 10.47 0.069 70. CR ( 1) C 1 /427. BD*( 1) C 2 - C 29 1.56 10.53 0.115 70. CR ( 1) C 1 /433. BD*( 1) C 5 - O 6 0.76 10.64 0.081 70. CR ( 1) C 1 /477. BD*( 1) C 40 - C 41 0.67 10.62 0.076 70. CR ( 1) C 1 /479. BD*( 1) C 40 - C 45 0.71 10.62 0.078 71. CR ( 1) C 2 /102. RY*( 1) C 1 0.95 11.14 0.092 71. CR ( 1) C 2 /103. RY*( 2) C 1 1.11 11.42 0.100 71. CR ( 1) C 2 /292. RY*( 1) C 29 1.09 11.37 0.099 71. CR ( 1) C 2 /422. BD*( 1) C 1 - C 2 1.16 10.71 0.100 71. CR ( 1) C 2 /425. BD*( 1) C 1 - C 40 1.69 10.57 0.120 71. CR ( 1) C 2 /430. BD*( 1) C 3 - C 18 0.70 10.55 0.077 71. CR ( 1) C 2 /463. BD*( 1) C 29 - C 30 0.65 10.63 0.075 71. CR ( 1) C 2 /464. BD*( 1) C 29 - C 34 0.72 10.63 0.079 72. CR ( 1) C 3 /132. RY*( 1) C 4 0.95 11.14 0.092 72. CR ( 1) C 3 /133. RY*( 2) C 4 1.11 11.42 0.100 72. CR ( 1) C 3 /227. RY*( 1) C 18 1.09 11.37 0.099 72. CR ( 1) C 3 /427. BD*( 1) C 2 - C 29 0.70 10.55 0.077 72. CR ( 1) C 3 /428. BD*( 1) C 3 - C 4 1.16 10.71 0.100 72. CR ( 1) C 3 /432. BD*( 1) C 4 - C 7 1.69 10.57 0.120 72. CR ( 1) C 3 /449. BD*( 1) C 18 - C 19 0.72 10.63 0.079 72. CR ( 1) C 3 /451. BD*( 1) C 18 - C 23 0.65 10.63 0.075 73. CR ( 1) C 4 /122. RY*( 1) C 3 1.39 11.04 0.111 73. CR ( 1) C 4 /124. RY*( 3) C 3 0.80 10.93 0.084 73. CR ( 1) C 4 /143. RY*( 2) C 5 0.88 11.47 0.090 73. CR ( 1) C 4 /162. RY*( 1) C 7 1.12 11.37 0.101 73. CR ( 1) C 4 /426. BD*( 1) C 2 - C 3 0.57 10.47 0.069 73. CR ( 1) C 4 /428. BD*( 1) C 3 - C 4 1.26 10.69 0.104 73. CR ( 1) C 4 /430. BD*( 1) C 3 - C 18 1.56 10.53 0.115 73. CR ( 1) C 4 /433. BD*( 1) C 5 - O 6 0.76 10.64 0.081 73. CR ( 1) C 4 /435. BD*( 1) C 7 - C 8 0.67 10.62 0.076 73. CR ( 1) C 4 /437. BD*( 1) C 7 - C 12 0.71 10.62 0.078 74. CR ( 1) C 5 /102. RY*( 1) C 1 0.73 11.23 0.081 74. CR ( 1) C 5 /132. RY*( 1) C 4 0.73 11.23 0.081 74. CR ( 1) C 5 /425. BD*( 1) C 1 - C 40 0.70 10.65 0.078 74. CR ( 1) C 5 /432. BD*( 1) C 4 - C 7 0.70 10.65 0.078 75. CR ( 1) O 6 /142. RY*( 1) C 5 6.17 19.71 0.313 75. CR ( 1) O 6 /424. BD*( 1) C 1 - C 5 0.61 19.30 0.098 75. CR ( 1) O 6 /431. BD*( 1) C 4 - C 5 0.61 19.30 0.098 76. CR ( 1) C 7 /133. RY*( 2) C 4 0.79 11.40 0.085 76. CR ( 1) C 7 /173. RY*( 2) C 8 1.34 10.84 0.108 76. CR ( 1) C 7 /213. RY*( 2) C 12 1.27 10.85 0.105 76. CR ( 1) C 7 /428. BD*( 1) C 3 - C 4 1.09 10.69 0.097 76. CR ( 1) C 7 /431. BD*( 1) C 4 - C 5 0.59 10.47 0.071 76. CR ( 1) C 7 /438. BD*( 1) C 8 - C 9 0.64 10.64 0.074 76. CR ( 1) C 7 /439. BD*( 1) C 8 - H 17 0.59 10.54 0.071 76. CR ( 1) C 7 /445. BD*( 1) C 11 - C 12 0.65 10.64 0.075 76. CR ( 1) C 7 /448. BD*( 1) C 12 - H 13 0.60 10.53 0.071 77. CR ( 1) C 8 /162. RY*( 1) C 7 0.65 11.36 0.077 77. CR ( 1) C 8 /163. RY*( 2) C 7 1.19 11.11 0.103 77. CR ( 1) C 8 /183. RY*( 2) C 9 1.67 10.75 0.120 77. CR ( 1) C 8 /432. BD*( 1) C 4 - C 7 0.94 10.54 0.089 77. CR ( 1) C 8 /437. BD*( 1) C 7 - C 12 0.83 10.61 0.084 77. CR ( 1) C 8 /440. BD*( 1) C 9 - C 10 0.76 10.62 0.080 77. CR ( 1) C 8 /442. BD*( 1) C 9 - H 16 0.63 10.52 0.073 78. CR ( 1) C 9 /173. RY*( 2) C 8 1.37 10.83 0.109 78. CR ( 1) C 9 /176. RY*( 5) C 8 0.53 11.14 0.069 78. CR ( 1) C 9 /193. RY*( 2) C 10 1.61 10.75 0.118 78. CR ( 1) C 9 /435. BD*( 1) C 7 - C 8 0.82 10.61 0.084 78. CR ( 1) C 9 /439. BD*( 1) C 8 - H 17 0.65 10.53 0.074 78. CR ( 1) C 9 /443. BD*( 1) C 10 - C 11 0.70 10.62 0.077 78. CR ( 1) C 9 /444. BD*( 1) C 10 - H 15 0.68 10.52 0.076 79. CR ( 1) C 10 /183. RY*( 2) C 9 1.58 10.76 0.116 79. CR ( 1) C 10 /203. RY*( 2) C 11 1.54 10.76 0.115 79. CR ( 1) C 10 /438. BD*( 1) C 8 - C 9 0.72 10.64 0.079 79. CR ( 1) C 10 /442. BD*( 1) C 9 - H 16 0.67 10.52 0.075 79. CR ( 1) C 10 /445. BD*( 1) C 11 - C 12 0.72 10.64 0.078 79. CR ( 1) C 10 /447. BD*( 1) C 11 - H 14 0.67 10.52 0.075 80. CR ( 1) C 11 /193. RY*( 2) C 10 1.61 10.75 0.117 80. CR ( 1) C 11 /213. RY*( 2) C 12 1.57 10.85 0.117 80. CR ( 1) C 11 /216. RY*( 5) C 12 0.52 11.21 0.068 80. CR ( 1) C 11 /437. BD*( 1) C 7 - C 12 0.84 10.61 0.085 80. CR ( 1) C 11 /440. BD*( 1) C 9 - C 10 0.69 10.63 0.077 80. CR ( 1) C 11 /444. BD*( 1) C 10 - H 15 0.67 10.52 0.075 80. CR ( 1) C 11 /448. BD*( 1) C 12 - H 13 0.67 10.53 0.075 81. CR ( 1) C 12 /163. RY*( 2) C 7 1.35 11.12 0.110 81. CR ( 1) C 12 /203. RY*( 2) C 11 1.71 10.75 0.121 81. CR ( 1) C 12 /432. BD*( 1) C 4 - C 7 0.98 10.54 0.091 81. CR ( 1) C 12 /435. BD*( 1) C 7 - C 8 0.82 10.61 0.084 81. CR ( 1) C 12 /443. BD*( 1) C 10 - C 11 0.75 10.62 0.080 81. CR ( 1) C 12 /447. BD*( 1) C 11 - H 14 0.64 10.52 0.073 82. CR ( 1) C 18 /123. RY*( 2) C 3 0.91 11.42 0.091 82. CR ( 1) C 18 /238. RY*( 2) C 19 1.32 10.84 0.107 82. CR ( 1) C 18 /278. RY*( 2) C 23 1.33 10.83 0.107 82. CR ( 1) C 18 /426. BD*( 1) C 2 - C 3 0.69 10.47 0.077 82. CR ( 1) C 18 /428. BD*( 1) C 3 - C 4 0.85 10.70 0.086 82. CR ( 1) C 18 /452. BD*( 1) C 19 - C 20 0.65 10.64 0.074 82. CR ( 1) C 18 /453. BD*( 1) C 19 - H 28 0.61 10.53 0.072 82. CR ( 1) C 18 /459. BD*( 1) C 22 - C 23 0.65 10.64 0.075 82. CR ( 1) C 18 /462. BD*( 1) C 23 - H 24 0.59 10.53 0.070 83. CR ( 1) C 19 /227. RY*( 1) C 18 0.60 11.35 0.074 83. CR ( 1) C 19 /228. RY*( 2) C 18 1.09 11.07 0.098 83. CR ( 1) C 19 /248. RY*( 2) C 20 1.71 10.76 0.121 83. CR ( 1) C 19 /430. BD*( 1) C 3 - C 18 0.97 10.53 0.091 83. CR ( 1) C 19 /451. BD*( 1) C 18 - C 23 0.84 10.61 0.085 83. CR ( 1) C 19 /454. BD*( 1) C 20 - C 21 0.74 10.63 0.079 83. CR ( 1) C 19 /456. BD*( 1) C 20 - H 27 0.63 10.52 0.073 84. CR ( 1) C 20 /238. RY*( 2) C 19 1.53 10.84 0.115 84. CR ( 1) C 20 /241. RY*( 5) C 19 0.51 11.23 0.068 84. CR ( 1) C 20 /258. RY*( 2) C 21 1.62 10.75 0.118 84. CR ( 1) C 20 /449. BD*( 1) C 18 - C 19 0.83 10.61 0.084 84. CR ( 1) C 20 /453. BD*( 1) C 19 - H 28 0.67 10.52 0.075 84. CR ( 1) C 20 /457. BD*( 1) C 21 - C 22 0.70 10.63 0.077 84. CR ( 1) C 20 /458. BD*( 1) C 21 - H 26 0.66 10.52 0.075 85. CR ( 1) C 21 /248. RY*( 2) C 20 1.54 10.76 0.115 85. CR ( 1) C 21 /268. RY*( 2) C 22 1.54 10.76 0.115 85. CR ( 1) C 21 /452. BD*( 1) C 19 - C 20 0.72 10.63 0.079 85. CR ( 1) C 21 /456. BD*( 1) C 20 - H 27 0.67 10.52 0.075 85. CR ( 1) C 21 /459. BD*( 1) C 22 - C 23 0.72 10.64 0.078 85. CR ( 1) C 21 /461. BD*( 1) C 22 - H 25 0.66 10.52 0.075 86. CR ( 1) C 22 /258. RY*( 2) C 21 1.61 10.75 0.117 86. CR ( 1) C 22 /278. RY*( 2) C 23 1.54 10.83 0.115 86. CR ( 1) C 22 /281. RY*( 5) C 23 0.51 11.22 0.068 86. CR ( 1) C 22 /451. BD*( 1) C 18 - C 23 0.83 10.61 0.084 86. CR ( 1) C 22 /454. BD*( 1) C 20 - C 21 0.70 10.63 0.077 86. CR ( 1) C 22 /458. BD*( 1) C 21 - H 26 0.66 10.52 0.075 86. CR ( 1) C 22 /462. BD*( 1) C 23 - H 24 0.68 10.53 0.075 87. CR ( 1) C 23 /227. RY*( 1) C 18 0.53 11.35 0.069 87. CR ( 1) C 23 /228. RY*( 2) C 18 1.17 11.07 0.101 87. CR ( 1) C 23 /229. RY*( 3) C 18 0.52 10.97 0.067 87. CR ( 1) C 23 /268. RY*( 2) C 22 1.71 10.76 0.121 87. CR ( 1) C 23 /430. BD*( 1) C 3 - C 18 0.95 10.53 0.090 87. CR ( 1) C 23 /449. BD*( 1) C 18 - C 19 0.86 10.61 0.086 87. CR ( 1) C 23 /457. BD*( 1) C 21 - C 22 0.74 10.62 0.080 87. CR ( 1) C 23 /461. BD*( 1) C 22 - H 25 0.63 10.52 0.073 88. CR ( 1) C 29 /113. RY*( 2) C 2 0.91 11.42 0.091 88. CR ( 1) C 29 /303. RY*( 2) C 30 1.33 10.83 0.107 88. CR ( 1) C 29 /343. RY*( 2) C 34 1.32 10.84 0.107 88. CR ( 1) C 29 /422. BD*( 1) C 1 - C 2 0.85 10.70 0.086 88. CR ( 1) C 29 /426. BD*( 1) C 2 - C 3 0.69 10.47 0.077 88. CR ( 1) C 29 /466. BD*( 1) C 30 - C 31 0.65 10.64 0.075 88. CR ( 1) C 29 /468. BD*( 1) C 30 - H 39 0.59 10.53 0.070 88. CR ( 1) C 29 /474. BD*( 1) C 33 - C 34 0.65 10.64 0.074 88. CR ( 1) C 29 /476. BD*( 1) C 34 - H 35 0.61 10.53 0.072 89. CR ( 1) C 30 /292. RY*( 1) C 29 0.53 11.35 0.069 89. CR ( 1) C 30 /293. RY*( 2) C 29 1.17 11.07 0.101 89. CR ( 1) C 30 /294. RY*( 3) C 29 0.52 10.97 0.067 89. CR ( 1) C 30 /313. RY*( 2) C 31 1.71 10.76 0.121 89. CR ( 1) C 30 /427. BD*( 1) C 2 - C 29 0.95 10.53 0.090 89. CR ( 1) C 30 /464. BD*( 1) C 29 - C 34 0.86 10.61 0.086 89. CR ( 1) C 30 /469. BD*( 1) C 31 - C 32 0.74 10.62 0.080 89. CR ( 1) C 30 /470. BD*( 1) C 31 - H 38 0.63 10.52 0.073 90. CR ( 1) C 31 /303. RY*( 2) C 30 1.54 10.83 0.115 90. CR ( 1) C 31 /306. RY*( 5) C 30 0.51 11.22 0.068 90. CR ( 1) C 31 /323. RY*( 2) C 32 1.61 10.75 0.117 90. CR ( 1) C 31 /463. BD*( 1) C 29 - C 30 0.83 10.61 0.084 90. CR ( 1) C 31 /468. BD*( 1) C 30 - H 39 0.68 10.53 0.075 90. CR ( 1) C 31 /471. BD*( 1) C 32 - C 33 0.70 10.63 0.077 90. CR ( 1) C 31 /473. BD*( 1) C 32 - H 37 0.66 10.52 0.075 91. CR ( 1) C 32 /313. RY*( 2) C 31 1.54 10.76 0.115 91. CR ( 1) C 32 /333. RY*( 2) C 33 1.54 10.76 0.115 91. CR ( 1) C 32 /466. BD*( 1) C 30 - C 31 0.72 10.64 0.078 91. CR ( 1) C 32 /470. BD*( 1) C 31 - H 38 0.66 10.52 0.075 91. CR ( 1) C 32 /474. BD*( 1) C 33 - C 34 0.72 10.63 0.079 91. CR ( 1) C 32 /475. BD*( 1) C 33 - H 36 0.67 10.52 0.075 92. CR ( 1) C 33 /323. RY*( 2) C 32 1.62 10.75 0.118 92. CR ( 1) C 33 /343. RY*( 2) C 34 1.53 10.84 0.115 92. CR ( 1) C 33 /346. RY*( 5) C 34 0.51 11.23 0.068 92. CR ( 1) C 33 /464. BD*( 1) C 29 - C 34 0.83 10.61 0.084 92. CR ( 1) C 33 /469. BD*( 1) C 31 - C 32 0.70 10.63 0.077 92. CR ( 1) C 33 /473. BD*( 1) C 32 - H 37 0.66 10.52 0.075 92. CR ( 1) C 33 /476. BD*( 1) C 34 - H 35 0.67 10.52 0.075 93. CR ( 1) C 34 /292. RY*( 1) C 29 0.60 11.35 0.074 93. CR ( 1) C 34 /293. RY*( 2) C 29 1.09 11.07 0.098 93. CR ( 1) C 34 /333. RY*( 2) C 33 1.71 10.76 0.121 93. CR ( 1) C 34 /427. BD*( 1) C 2 - C 29 0.97 10.53 0.091 93. CR ( 1) C 34 /463. BD*( 1) C 29 - C 30 0.84 10.61 0.085 93. CR ( 1) C 34 /471. BD*( 1) C 32 - C 33 0.74 10.63 0.079 93. CR ( 1) C 34 /475. BD*( 1) C 33 - H 36 0.63 10.52 0.073 94. CR ( 1) C 40 /103. RY*( 2) C 1 0.79 11.40 0.085 94. CR ( 1) C 40 /368. RY*( 2) C 41 1.34 10.84 0.108 94. CR ( 1) C 40 /408. RY*( 2) C 45 1.27 10.85 0.105 94. CR ( 1) C 40 /422. BD*( 1) C 1 - C 2 1.09 10.69 0.097 94. CR ( 1) C 40 /424. BD*( 1) C 1 - C 5 0.59 10.47 0.071 94. CR ( 1) C 40 /480. BD*( 1) C 41 - C 42 0.64 10.64 0.074 94. CR ( 1) C 40 /481. BD*( 1) C 41 - H 50 0.59 10.54 0.071 94. CR ( 1) C 40 /487. BD*( 1) C 44 - C 45 0.65 10.64 0.075 94. CR ( 1) C 40 /490. BD*( 1) C 45 - H 46 0.60 10.53 0.071 95. CR ( 1) C 41 /357. RY*( 1) C 40 0.65 11.36 0.077 95. CR ( 1) C 41 /358. RY*( 2) C 40 1.19 11.11 0.103 95. CR ( 1) C 41 /378. RY*( 2) C 42 1.67 10.75 0.120 95. CR ( 1) C 41 /425. BD*( 1) C 1 - C 40 0.94 10.54 0.089 95. CR ( 1) C 41 /479. BD*( 1) C 40 - C 45 0.83 10.61 0.084 95. CR ( 1) C 41 /482. BD*( 1) C 42 - C 43 0.76 10.62 0.080 95. CR ( 1) C 41 /484. BD*( 1) C 42 - H 49 0.63 10.52 0.073 96. CR ( 1) C 42 /368. RY*( 2) C 41 1.37 10.83 0.109 96. CR ( 1) C 42 /371. RY*( 5) C 41 0.53 11.14 0.069 96. CR ( 1) C 42 /388. RY*( 2) C 43 1.61 10.75 0.118 96. CR ( 1) C 42 /477. BD*( 1) C 40 - C 41 0.82 10.61 0.084 96. CR ( 1) C 42 /481. BD*( 1) C 41 - H 50 0.65 10.53 0.074 96. CR ( 1) C 42 /485. BD*( 1) C 43 - C 44 0.70 10.62 0.077 96. CR ( 1) C 42 /486. BD*( 1) C 43 - H 48 0.68 10.52 0.076 97. CR ( 1) C 43 /378. RY*( 2) C 42 1.58 10.76 0.116 97. CR ( 1) C 43 /398. RY*( 2) C 44 1.54 10.76 0.115 97. CR ( 1) C 43 /480. BD*( 1) C 41 - C 42 0.72 10.64 0.079 97. CR ( 1) C 43 /484. BD*( 1) C 42 - H 49 0.67 10.52 0.075 97. CR ( 1) C 43 /487. BD*( 1) C 44 - C 45 0.72 10.64 0.078 97. CR ( 1) C 43 /489. BD*( 1) C 44 - H 47 0.67 10.52 0.075 98. CR ( 1) C 44 /388. RY*( 2) C 43 1.61 10.75 0.117 98. CR ( 1) C 44 /408. RY*( 2) C 45 1.57 10.85 0.117 98. CR ( 1) C 44 /411. RY*( 5) C 45 0.52 11.21 0.068 98. CR ( 1) C 44 /479. BD*( 1) C 40 - C 45 0.84 10.61 0.085 98. CR ( 1) C 44 /482. BD*( 1) C 42 - C 43 0.69 10.63 0.077 98. CR ( 1) C 44 /486. BD*( 1) C 43 - H 48 0.67 10.52 0.075 98. CR ( 1) C 44 /490. BD*( 1) C 45 - H 46 0.67 10.53 0.075 99. CR ( 1) C 45 /358. RY*( 2) C 40 1.35 11.12 0.110 99. CR ( 1) C 45 /398. RY*( 2) C 44 1.71 10.75 0.121 99. CR ( 1) C 45 /425. BD*( 1) C 1 - C 40 0.98 10.54 0.091 99. CR ( 1) C 45 /477. BD*( 1) C 40 - C 41 0.82 10.61 0.084 99. CR ( 1) C 45 /485. BD*( 1) C 43 - C 44 0.75 10.62 0.080 99. CR ( 1) C 45 /489. BD*( 1) C 44 - H 47 0.64 10.52 0.073 100. LP ( 1) O 6 /142. RY*( 1) C 5 16.15 1.51 0.140 100. LP ( 1) O 6 /155. RY*( 4) O 6 0.73 3.32 0.044 100. LP ( 1) O 6 /424. BD*( 1) C 1 - C 5 2.04 1.11 0.043 100. LP ( 1) O 6 /431. BD*( 1) C 4 - C 5 2.04 1.11 0.043 101. LP ( 2) O 6 /143. RY*( 2) C 5 0.59 1.69 0.029 101. LP ( 2) O 6 /144. RY*( 3) C 5 2.19 2.45 0.067 101. LP ( 2) O 6 /424. BD*( 1) C 1 - C 5 21.17 0.68 0.109 101. LP ( 2) O 6 /431. BD*( 1) C 4 - C 5 21.17 0.68 0.109 423. BD*( 2) C 1 - C 2 /463. BD*( 1) C 29 - C 30 0.53 0.51 0.048 429. BD*( 2) C 3 - C 4 /451. BD*( 1) C 18 - C 23 0.53 0.51 0.048 434. BD*( 2) C 5 - O 6 /149. RY*( 8) C 5 0.91 0.89 0.101 434. BD*( 2) C 5 - O 6 /153. RY*( 2) O 6 0.58 1.04 0.087 434. BD*( 2) C 5 - O 6 /423. BD*( 2) C 1 - C 2 20.70 0.03 0.062 434. BD*( 2) C 5 - O 6 /429. BD*( 2) C 3 - C 4 20.70 0.03 0.062 436. BD*( 2) C 7 - C 8 /165. RY*( 4) C 7 0.53 1.71 0.062 436. BD*( 2) C 7 - C 8 /174. RY*( 3) C 8 2.35 0.76 0.088 436. BD*( 2) C 7 - C 8 /185. RY*( 4) C 9 0.55 0.72 0.041 436. BD*( 2) C 7 - C 8 /431. BD*( 1) C 4 - C 5 1.08 0.37 0.038 441. BD*( 2) C 9 - C 10 /185. RY*( 4) C 9 1.63 0.72 0.075 441. BD*( 2) C 9 - C 10 /194. RY*( 3) C 10 0.51 1.86 0.067 441. BD*( 2) C 9 - C 10 /195. RY*( 4) C 10 1.55 0.72 0.073 446. BD*( 2) C 11 - C 12 /205. RY*( 4) C 11 1.81 0.70 0.080 446. BD*( 2) C 11 - C 12 /215. RY*( 4) C 12 2.13 0.86 0.096 450. BD*( 2) C 18 - C 19 /239. RY*( 3) C 19 1.47 1.31 0.091 450. BD*( 2) C 18 - C 19 /426. BD*( 1) C 2 - C 3 1.36 0.39 0.046 450. BD*( 2) C 18 - C 19 /428. BD*( 1) C 3 - C 4 0.72 0.61 0.042 450. BD*( 2) C 18 - C 19 /429. BD*( 2) C 3 - C 4 33.84 0.02 0.044 450. BD*( 2) C 18 - C 19 /446. BD*( 2) C 11 - C 12 0.83 0.01 0.005 455. BD*( 2) C 20 - C 21 /250. RY*( 4) C 20 2.28 0.69 0.087 455. BD*( 2) C 20 - C 21 /260. RY*( 4) C 21 1.58 0.72 0.074 460. BD*( 2) C 22 - C 23 /270. RY*( 4) C 22 1.49 0.74 0.075 460. BD*( 2) C 22 - C 23 /280. RY*( 4) C 23 2.06 0.85 0.094 460. BD*( 2) C 22 - C 23 /436. BD*( 2) C 7 - C 8 0.76 0.01 0.005 460. BD*( 2) C 22 - C 23 /446. BD*( 2) C 11 - C 12 2.33 0.01 0.008 465. BD*( 2) C 29 - C 34 /344. RY*( 3) C 34 1.47 1.31 0.091 465. BD*( 2) C 29 - C 34 /422. BD*( 1) C 1 - C 2 0.72 0.61 0.042 465. BD*( 2) C 29 - C 34 /423. BD*( 2) C 1 - C 2 33.84 0.02 0.044 465. BD*( 2) C 29 - C 34 /426. BD*( 1) C 2 - C 3 1.36 0.39 0.046 465. BD*( 2) C 29 - C 34 /488. BD*( 2) C 44 - C 45 0.83 0.01 0.005 467. BD*( 2) C 30 - C 31 /305. RY*( 4) C 30 2.06 0.85 0.094 467. BD*( 2) C 30 - C 31 /315. RY*( 4) C 31 1.49 0.74 0.075 467. BD*( 2) C 30 - C 31 /478. BD*( 2) C 40 - C 41 0.76 0.01 0.005 467. BD*( 2) C 30 - C 31 /488. BD*( 2) C 44 - C 45 2.33 0.01 0.008 472. BD*( 2) C 32 - C 33 /325. RY*( 4) C 32 1.58 0.72 0.074 472. BD*( 2) C 32 - C 33 /335. RY*( 4) C 33 2.28 0.69 0.087 478. BD*( 2) C 40 - C 41 /360. RY*( 4) C 40 0.53 1.71 0.062 478. BD*( 2) C 40 - C 41 /369. RY*( 3) C 41 2.35 0.76 0.088 478. BD*( 2) C 40 - C 41 /380. RY*( 4) C 42 0.55 0.72 0.041 478. BD*( 2) C 40 - C 41 /424. BD*( 1) C 1 - C 5 1.08 0.37 0.038 483. BD*( 2) C 42 - C 43 /380. RY*( 4) C 42 1.63 0.72 0.075 483. BD*( 2) C 42 - C 43 /389. RY*( 3) C 43 0.51 1.86 0.067 483. BD*( 2) C 42 - C 43 /390. RY*( 4) C 43 1.55 0.72 0.073 488. BD*( 2) C 44 - C 45 /400. RY*( 4) C 44 1.81 0.70 0.080 488. BD*( 2) C 44 - C 45 /410. RY*( 4) C 45 2.13 0.86 0.096 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C29H20O) 1. BD ( 1) C 1 - C 2 1.96838 -0.71948 425(g),427(g),433(v),430(v) 426(g),464(v),424(g),358(v) 477(v),293(v),122(v),465(v) 2. BD ( 2) C 1 - C 2 1.83239 -0.26389 434(v),429(v),478(v),465(v) 464(v),463(v),477(v),479(v) 359(v),294(v) 3. BD ( 1) C 1 - C 5 1.96846 -0.62082 427(v),432(v),422(g),479(v) 425(g),152(v),358(v),478(v) 132(v),114(v),113(v),433(g) 426(v),133(v) 4. BD ( 1) C 1 - C 40 1.97215 -0.65196 422(g),477(g),479(g),426(v) 487(v),480(v),113(v),367(v) 424(g),407(v),431(v),142(v) 5. BD ( 1) C 2 - C 3 1.95610 -0.61110 425(v),432(v),422(g),428(g) 451(v),463(v),450(v),465(v) 102(v),132(v),427(g),430(g) 228(v),293(v),424(v),431(v) 6. BD ( 1) C 2 - C 29 1.97323 -0.65746 422(g),464(g),463(g),466(v) 474(v),424(v),103(v),342(v) 302(v),426(g),123(v),428(v) 7. BD ( 1) C 3 - C 4 1.96838 -0.71948 432(g),430(g),433(v),427(v) 426(g),449(v),431(g),163(v) 435(v),228(v),112(v),450(v) 8. BD ( 2) C 3 - C 4 1.83239 -0.26389 434(v),423(v),436(v),450(v) 449(v),451(v),435(v),437(v) 164(v),229(v) 9. BD ( 1) C 3 - C 18 1.97323 -0.65746 428(g),449(g),451(g),459(v) 452(v),431(v),133(v),237(v) 277(v),426(g),113(v),422(v) 10. BD ( 1) C 4 - C 5 1.96846 -0.62082 430(v),425(v),428(g),437(v) 432(g),152(v),163(v),436(v) 102(v),124(v),123(v),433(g) 426(v),103(v) 11. BD ( 1) C 4 - C 7 1.97215 -0.65196 428(g),435(g),437(g),426(v) 445(v),438(v),123(v),172(v) 431(g),212(v),424(v),142(v) 12. BD ( 1) C 5 - O 6 1.99661 -1.08850 142(g),424(g),431(g),103(v) 133(v) 13. BD ( 2) C 5 - O 6 1.95012 -0.37509 423(v),429(v) 14. BD ( 1) C 7 - C 8 1.97290 -0.67073 437(g),432(g),438(g),428(v) 448(v),442(v),183(v),132(v) 439(g),182(v),213(v) 15. BD ( 2) C 7 - C 8 1.62812 -0.23079 441(v),446(v),429(v),185(v) 431(v),428(v),214(v),134(v) 16. BD ( 1) C 7 - C 12 1.97246 -0.67305 435(g),432(g),445(g),447(v) 439(v),431(v),203(v),132(v) 448(g),202(v),429(v),173(v) 17. BD ( 1) C 8 - C 9 1.98001 -0.67933 432(v),435(g),440(g),444(v) 193(v),163(v),439(g),442(g) 162(v),192(v) 18. BD ( 1) C 8 - H 17 1.98156 -0.50481 437(v),440(v),162(v),182(v) 435(g),438(g) 19. BD ( 1) C 9 - C 10 1.98114 -0.67996 438(g),443(g),447(v),439(v) 203(v),173(v),442(g),444(g) 172(v),202(v) 20. BD ( 2) C 9 - C 10 1.65945 -0.23572 436(v),446(v),205(v),174(v) 175(v) 21. BD ( 1) C 9 - H 16 1.98249 -0.50930 435(v),443(v),192(v),172(v) 438(g),440(g) 22. BD ( 1) C 10 - C 11 1.98089 -0.67922 445(g),440(g),442(v),448(v) 183(v),213(v),447(g),444(g) 212(v),182(v) 23. BD ( 1) C 10 - H 15 1.98335 -0.51264 438(v),445(v),182(v),202(v) 440(g),443(g) 24. BD ( 1) C 11 - C 12 1.97987 -0.68231 432(v),437(g),443(g),444(v) 193(v),448(g),162(v),447(g) 163(v),192(v) 25. BD ( 2) C 11 - C 12 1.67588 -0.23722 441(v),436(v),195(v) 26. BD ( 1) C 11 - H 14 1.98247 -0.51088 437(v),440(v),212(v),192(v) 445(g),443(g) 27. BD ( 1) C 12 - H 13 1.98151 -0.50896 435(v),443(v),162(v),202(v) 437(g),445(g) 28. BD ( 1) C 18 - C 19 1.97150 -0.68705 451(g),430(g),452(g),456(v) 462(v),428(v),248(v),453(g) 122(v),247(v),429(v),278(v) 29. BD ( 2) C 18 - C 19 1.64122 -0.24522 455(v),460(v),429(v),426(v) 428(v),250(v),279(v) 30. BD ( 1) C 18 - C 23 1.97022 -0.68520 449(g),430(g),459(g),453(v) 461(v),426(v),268(v),122(v) 462(g),429(v),267(v),238(v) 31. BD ( 1) C 19 - C 20 1.97951 -0.69173 430(v),449(g),454(g),458(v) 258(v),453(g),228(v),456(g) 227(v),257(v) 32. BD ( 1) C 19 - H 28 1.98149 -0.51979 451(v),454(v),227(v),247(v) 449(g),452(g) 33. BD ( 1) C 20 - C 21 1.98103 -0.69090 452(g),457(g),461(v),453(v) 268(v),238(v),456(g),458(g) 237(v),267(v) 34. BD ( 2) C 20 - C 21 1.65595 -0.24656 450(v),460(v),270(v),240(v) 35. BD ( 1) C 20 - H 27 1.98236 -0.52070 449(v),457(v),257(v),237(v) 452(g),454(g) 36. BD ( 1) C 21 - C 22 1.98100 -0.69008 459(g),454(g),456(v),462(v) 248(v),278(v),461(g),458(g) 277(v),247(v) 37. BD ( 1) C 21 - H 26 1.98314 -0.52241 452(v),459(v),247(v),267(v) 454(g),457(g) 38. BD ( 1) C 22 - C 23 1.97977 -0.69220 430(v),451(g),457(g),458(v) 258(v),462(g),227(v),461(g) 228(v),257(v),229(v) 39. BD ( 2) C 22 - C 23 1.66644 -0.24717 455(v),450(v),260(v) 40. BD ( 1) C 22 - H 25 1.98228 -0.52047 451(v),454(v),257(v),277(v) 459(g),457(g) 41. BD ( 1) C 23 - H 24 1.98183 -0.51797 449(v),457(v),227(v),267(v) 451(g),459(g) 42. BD ( 1) C 29 - C 30 1.97022 -0.68520 464(g),427(g),466(g),476(v) 470(v),426(v),313(v),112(v) 468(g),423(v),312(v),343(v) 43. BD ( 1) C 29 - C 34 1.97150 -0.68705 463(g),427(g),474(g),475(v) 468(v),422(v),333(v),476(g) 112(v),332(v),423(v),303(v) 44. BD ( 2) C 29 - C 34 1.64122 -0.24522 472(v),467(v),423(v),426(v) 422(v),335(v),304(v) 45. BD ( 1) C 30 - C 31 1.97977 -0.69220 427(v),463(g),469(g),473(v) 323(v),468(g),292(v),470(g) 293(v),322(v),294(v) 46. BD ( 2) C 30 - C 31 1.66644 -0.24717 472(v),465(v),325(v) 47. BD ( 1) C 30 - H 39 1.98183 -0.51797 464(v),469(v),292(v),312(v) 463(g),466(g) 48. BD ( 1) C 31 - C 32 1.98100 -0.69008 466(g),471(g),475(v),468(v) 333(v),303(v),470(g),473(g) 302(v),332(v) 49. BD ( 1) C 31 - H 38 1.98228 -0.52047 463(v),471(v),322(v),302(v) 466(g),469(g) 50. BD ( 1) C 32 - C 33 1.98103 -0.69090 474(g),469(g),470(v),476(v) 313(v),343(v),475(g),473(g) 342(v),312(v) 51. BD ( 2) C 32 - C 33 1.65595 -0.24656 465(v),467(v),315(v),345(v) 52. BD ( 1) C 32 - H 37 1.98314 -0.52241 474(v),466(v),332(v),312(v) 471(g),469(g) 53. BD ( 1) C 33 - C 34 1.97951 -0.69173 427(v),464(g),471(g),473(v) 323(v),476(g),293(v),475(g) 292(v),322(v) 54. BD ( 1) C 33 - H 36 1.98236 -0.52070 464(v),469(v),322(v),342(v) 474(g),471(g) 55. BD ( 1) C 34 - H 35 1.98149 -0.51979 463(v),471(v),292(v),332(v) 464(g),474(g) 56. BD ( 1) C 40 - C 41 1.97290 -0.67073 479(g),425(g),480(g),422(v) 490(v),484(v),378(v),102(v) 481(g),377(v),408(v) 57. BD ( 2) C 40 - C 41 1.62812 -0.23079 483(v),488(v),423(v),380(v) 424(v),422(v),409(v),104(v) 58. BD ( 1) C 40 - C 45 1.97246 -0.67305 477(g),425(g),487(g),489(v) 481(v),424(v),398(v),102(v) 490(g),397(v),423(v),368(v) 59. BD ( 1) C 41 - C 42 1.98001 -0.67933 425(v),477(g),482(g),486(v) 388(v),358(v),481(g),484(g) 357(v),387(v) 60. BD ( 1) C 41 - H 50 1.98156 -0.50481 479(v),482(v),357(v),377(v) 477(g),480(g) 61. BD ( 1) C 42 - C 43 1.98114 -0.67996 480(g),485(g),489(v),481(v) 398(v),368(v),484(g),486(g) 367(v),397(v) 62. BD ( 2) C 42 - C 43 1.65945 -0.23572 478(v),488(v),400(v),369(v) 370(v) 63. BD ( 1) C 42 - H 49 1.98249 -0.50930 477(v),485(v),387(v),367(v) 480(g),482(g) 64. BD ( 1) C 43 - C 44 1.98089 -0.67922 487(g),482(g),484(v),490(v) 378(v),408(v),489(g),486(g) 407(v),377(v) 65. BD ( 1) C 43 - H 48 1.98335 -0.51264 480(v),487(v),377(v),397(v) 482(g),485(g) 66. BD ( 1) C 44 - C 45 1.97987 -0.68231 425(v),479(g),485(g),486(v) 388(v),490(g),357(v),489(g) 358(v),387(v) 67. BD ( 2) C 44 - C 45 1.67588 -0.23722 483(v),478(v),390(v) 68. BD ( 1) C 44 - H 47 1.98247 -0.51088 479(v),482(v),407(v),387(v) 487(g),485(g) 69. BD ( 1) C 45 - H 46 1.98151 -0.50896 477(v),485(v),357(v),397(v) 479(g),487(g) 70. CR ( 1) C 1 1.99881 -10.04443 427(v),112(v),422(g),357(v) 143(v),114(v),433(v),479(v) 477(v),426(v) 71. CR ( 1) C 2 1.99890 -10.06218 425(v),422(g),103(v),292(v) 102(v),464(v),430(v),463(v) 72. CR ( 1) C 3 1.99890 -10.06218 432(v),428(g),133(v),227(v) 132(v),449(v),427(v),451(v) 73. CR ( 1) C 4 1.99881 -10.04443 430(v),122(v),428(g),162(v) 143(v),124(v),433(v),437(v) 435(v),426(v) 74. CR ( 1) C 5 1.99925 -10.14660 102(v),132(v),425(v),432(v) 75. CR ( 1) O 6 1.99979 -18.88032 142(v),424(v),431(v) 76. CR ( 1) C 7 1.99901 -10.04374 173(v),213(v),428(v),133(v) 445(v),438(v),431(v),448(v) 439(v) 77. CR ( 1) C 8 1.99906 -10.03369 183(v),163(v),432(v),437(v) 440(v),162(v),442(v) 78. CR ( 1) C 9 1.99910 -10.03697 193(v),173(v),435(v),443(v) 444(v),439(v),176(v) 79. CR ( 1) C 10 1.99910 -10.03946 183(v),203(v),438(v),445(v) 447(v),442(v) 80. CR ( 1) C 11 1.99910 -10.03790 193(v),213(v),437(v),440(v) 448(v),444(v),216(v) 81. CR ( 1) C 12 1.99906 -10.03571 203(v),163(v),432(v),435(v) 443(v),447(v) 82. CR ( 1) C 18 1.99900 -10.05183 278(v),238(v),123(v),428(v) 426(v),459(v),452(v),453(v) 462(v) 83. CR ( 1) C 19 1.99904 -10.04716 248(v),228(v),430(v),451(v) 454(v),456(v),227(v) 84. CR ( 1) C 20 1.99909 -10.04889 258(v),238(v),449(v),457(v) 453(v),458(v),241(v) 85. CR ( 1) C 21 1.99910 -10.05043 248(v),268(v),452(v),459(v) 456(v),461(v) 86. CR ( 1) C 22 1.99909 -10.04858 258(v),278(v),451(v),454(v) 462(v),458(v),281(v) 87. CR ( 1) C 23 1.99904 -10.04640 268(v),228(v),430(v),449(v) 457(v),461(v),227(v),229(v) 88. CR ( 1) C 29 1.99900 -10.05183 303(v),343(v),113(v),422(v) 426(v),466(v),474(v),476(v) 468(v) 89. CR ( 1) C 30 1.99904 -10.04640 313(v),293(v),427(v),464(v) 469(v),470(v),292(v),294(v) 90. CR ( 1) C 31 1.99909 -10.04858 323(v),303(v),463(v),471(v) 468(v),473(v),306(v) 91. CR ( 1) C 32 1.99910 -10.05043 333(v),313(v),474(v),466(v) 475(v),470(v) 92. CR ( 1) C 33 1.99909 -10.04889 323(v),343(v),464(v),469(v) 476(v),473(v),346(v) 93. CR ( 1) C 34 1.99904 -10.04716 333(v),293(v),427(v),463(v) 471(v),475(v),292(v) 94. CR ( 1) C 40 1.99901 -10.04374 368(v),408(v),422(v),103(v) 487(v),480(v),424(v),490(v) 481(v) 95. CR ( 1) C 41 1.99906 -10.03369 378(v),358(v),425(v),479(v) 482(v),357(v),484(v) 96. CR ( 1) C 42 1.99910 -10.03697 388(v),368(v),477(v),485(v) 486(v),481(v),371(v) 97. CR ( 1) C 43 1.99910 -10.03946 378(v),398(v),480(v),487(v) 489(v),484(v) 98. CR ( 1) C 44 1.99910 -10.03790 388(v),408(v),479(v),482(v) 490(v),486(v),411(v) 99. CR ( 1) C 45 1.99906 -10.03571 398(v),358(v),425(v),477(v) 485(v),489(v) 100. LP ( 1) O 6 1.97721 -0.68365 142(v),424(v),431(v),155(g) 101. LP ( 2) O 6 1.87419 -0.26253 424(v),431(v),144(v),143(v) 102. RY*( 1) C 1 0.00618 1.07904 103. RY*( 2) C 1 0.00392 1.35885 104. RY*( 3) C 1 0.00176 0.86001 105. RY*( 4) C 1 0.00075 1.33900 106. RY*( 5) C 1 0.00055 1.88585 107. RY*( 6) C 1 0.00019 2.06128 108. RY*( 7) C 1 0.00015 2.30649 109. RY*( 8) C 1 0.00008 2.67492 110. RY*( 9) C 1 0.00006 3.57648 111. RY*( 10) C 1 0.00002 2.56620 112. RY*( 1) C 2 0.00547 0.99299 113. RY*( 2) C 2 0.00414 1.37288 114. RY*( 3) C 2 0.00190 0.88845 115. RY*( 4) C 2 0.00059 1.25791 116. RY*( 5) C 2 0.00052 2.13967 117. RY*( 6) C 2 0.00047 1.84932 118. RY*( 7) C 2 0.00016 2.47630 119. RY*( 8) C 2 0.00007 2.52800 120. RY*( 9) C 2 0.00005 3.31372 121. RY*( 10) C 2 0.00003 2.78941 122. RY*( 1) C 3 0.00547 0.99299 123. RY*( 2) C 3 0.00414 1.37288 124. RY*( 3) C 3 0.00190 0.88845 125. RY*( 4) C 3 0.00059 1.25791 126. RY*( 5) C 3 0.00052 2.13967 127. RY*( 6) C 3 0.00047 1.84932 128. RY*( 7) C 3 0.00016 2.47630 129. RY*( 8) C 3 0.00007 2.52800 130. RY*( 9) C 3 0.00005 3.31372 131. RY*( 10) C 3 0.00003 2.78941 132. RY*( 1) C 4 0.00618 1.07904 133. RY*( 2) C 4 0.00392 1.35885 134. RY*( 3) C 4 0.00176 0.86001 135. RY*( 4) C 4 0.00075 1.33900 136. RY*( 5) C 4 0.00055 1.88585 137. RY*( 6) C 4 0.00019 2.06128 138. RY*( 7) C 4 0.00015 2.30649 139. RY*( 8) C 4 0.00008 2.67492 140. RY*( 9) C 4 0.00006 3.57648 141. RY*( 10) C 4 0.00002 2.56620 142. RY*( 1) C 5 0.01706 0.82688 143. RY*( 2) C 5 0.00448 1.42701 144. RY*( 3) C 5 0.00190 2.18481 145. RY*( 4) C 5 0.00179 1.60427 146. RY*( 5) C 5 0.00130 2.01008 147. RY*( 6) C 5 0.00062 1.89638 148. RY*( 7) C 5 0.00018 3.11612 149. RY*( 8) C 5 0.00014 0.91231 150. RY*( 9) C 5 0.00010 2.94063 151. RY*( 10) C 5 0.00002 2.41783 152. RY*( 1) O 6 0.00266 1.22266 153. RY*( 2) O 6 0.00043 1.05904 154. RY*( 3) O 6 0.00033 2.62574 155. RY*( 4) O 6 0.00014 2.63632 156. RY*( 5) O 6 0.00009 1.34788 157. RY*( 6) O 6 0.00004 2.07973 158. RY*( 7) O 6 0.00003 1.83532 159. RY*( 8) O 6 0.00001 1.85440 160. RY*( 9) O 6 0.00001 3.10364 161. RY*( 10) O 6 0.00000 1.86733 162. RY*( 1) C 7 0.00545 1.32862 163. RY*( 2) C 7 0.00511 1.07939 164. RY*( 3) C 7 0.00141 0.98551 165. RY*( 4) C 7 0.00067 1.75308 166. RY*( 5) C 7 0.00060 1.45148 167. RY*( 6) C 7 0.00036 1.87021 168. RY*( 7) C 7 0.00011 2.66662 169. RY*( 8) C 7 0.00010 2.66946 170. RY*( 9) C 7 0.00005 3.24574 171. RY*( 10) C 7 0.00002 2.62484 172. RY*( 1) C 8 0.00472 1.28691 173. RY*( 2) C 8 0.00289 0.79774 174. RY*( 3) C 8 0.00085 0.80522 175. RY*( 4) C 8 0.00061 1.90891 176. RY*( 5) C 8 0.00031 1.10698 177. RY*( 6) C 8 0.00010 2.37955 178. RY*( 7) C 8 0.00004 2.20781 179. RY*( 8) C 8 0.00004 3.43577 180. RY*( 9) C 8 0.00001 2.95088 181. RY*( 10) C 8 0.00001 1.94453 182. RY*( 1) C 9 0.00484 1.28282 183. RY*( 2) C 9 0.00287 0.72085 184. RY*( 3) C 9 0.00064 1.91982 185. RY*( 4) C 9 0.00041 0.76684 186. RY*( 5) C 9 0.00026 1.14993 187. RY*( 6) C 9 0.00010 2.37807 188. RY*( 7) C 9 0.00005 3.44344 189. RY*( 8) C 9 0.00001 2.47619 190. RY*( 9) C 9 0.00001 2.53175 191. RY*( 10) C 9 0.00001 1.87486 192. RY*( 1) C 10 0.00470 1.28646 193. RY*( 2) C 10 0.00269 0.71124 194. RY*( 3) C 10 0.00062 1.90197 195. RY*( 4) C 10 0.00051 0.76230 196. RY*( 5) C 10 0.00021 1.13858 197. RY*( 6) C 10 0.00010 2.37235 198. RY*( 7) C 10 0.00005 3.42819 199. RY*( 8) C 10 0.00001 2.69377 200. RY*( 9) C 10 0.00001 2.33629 201. RY*( 10) C 10 0.00000 1.85587 202. RY*( 1) C 11 0.00487 1.28105 203. RY*( 2) C 11 0.00288 0.71905 204. RY*( 3) C 11 0.00063 1.94209 205. RY*( 4) C 11 0.00041 0.74799 206. RY*( 5) C 11 0.00026 1.15115 207. RY*( 6) C 11 0.00010 2.37230 208. RY*( 7) C 11 0.00005 3.42776 209. RY*( 8) C 11 0.00001 2.05980 210. RY*( 9) C 11 0.00000 1.86672 211. RY*( 10) C 11 0.00001 2.96250 212. RY*( 1) C 12 0.00471 1.29319 213. RY*( 2) C 12 0.00244 0.80940 214. RY*( 3) C 12 0.00064 1.75059 215. RY*( 4) C 12 0.00058 0.90502 216. RY*( 5) C 12 0.00033 1.17609 217. RY*( 6) C 12 0.00010 2.38136 218. RY*( 7) C 12 0.00005 3.41446 219. RY*( 8) C 12 0.00004 2.06960 220. RY*( 9) C 12 0.00001 2.12068 221. RY*( 10) C 12 0.00001 2.94363 222. RY*( 1) H 13 0.00100 0.64575 223. RY*( 1) H 14 0.00087 0.56958 224. RY*( 1) H 15 0.00085 0.56830 225. RY*( 1) H 16 0.00085 0.57134 226. RY*( 1) H 17 0.00141 0.62095 227. RY*( 1) C 18 0.00547 1.30582 228. RY*( 2) C 18 0.00413 1.02102 229. RY*( 3) C 18 0.00181 0.92800 230. RY*( 4) C 18 0.00072 1.22780 231. RY*( 5) C 18 0.00068 1.93738 232. RY*( 6) C 18 0.00040 2.12814 233. RY*( 7) C 18 0.00013 2.22409 234. RY*( 8) C 18 0.00010 3.08204 235. RY*( 9) C 18 0.00004 3.45195 236. RY*( 10) C 18 0.00004 2.46220 237. RY*( 1) C 19 0.00482 1.28249 238. RY*( 2) C 19 0.00245 0.79013 239. RY*( 3) C 19 0.00073 1.34269 240. RY*( 4) C 19 0.00056 1.30341 241. RY*( 5) C 19 0.00032 1.18184 242. RY*( 6) C 19 0.00010 2.36172 243. RY*( 7) C 19 0.00005 2.84216 244. RY*( 8) C 19 0.00004 2.38664 245. RY*( 9) C 19 0.00002 2.86945 246. RY*( 10) C 19 0.00001 2.46234 247. RY*( 1) C 20 0.00489 1.27028 248. RY*( 2) C 20 0.00293 0.70895 249. RY*( 3) C 20 0.00062 1.94746 250. RY*( 4) C 20 0.00042 0.71990 251. RY*( 5) C 20 0.00026 1.13541 252. RY*( 6) C 20 0.00010 2.35917 253. RY*( 7) C 20 0.00005 3.40894 254. RY*( 8) C 20 0.00000 1.80549 255. RY*( 9) C 20 0.00001 2.99764 256. RY*( 10) C 20 0.00001 2.07891 257. RY*( 1) C 21 0.00472 1.27586 258. RY*( 2) C 21 0.00269 0.70366 259. RY*( 3) C 21 0.00062 1.89666 260. RY*( 4) C 21 0.00048 0.74986 261. RY*( 5) C 21 0.00021 1.12339 262. RY*( 6) C 21 0.00010 2.36009 263. RY*( 7) C 21 0.00005 3.42835 264. RY*( 8) C 21 0.00001 2.00274 265. RY*( 9) C 21 0.00001 2.92786 266. RY*( 10) C 21 0.00001 1.91651 267. RY*( 1) C 22 0.00486 1.27059 268. RY*( 2) C 22 0.00292 0.70899 269. RY*( 3) C 22 0.00062 1.89509 270. RY*( 4) C 22 0.00041 0.77405 271. RY*( 5) C 22 0.00026 1.13459 272. RY*( 6) C 22 0.00010 2.36125 273. RY*( 7) C 22 0.00005 3.42703 274. RY*( 8) C 22 0.00001 2.94398 275. RY*( 9) C 22 0.00001 1.98065 276. RY*( 10) C 22 0.00001 1.93221 277. RY*( 1) C 23 0.00479 1.27249 278. RY*( 2) C 23 0.00253 0.78010 279. RY*( 3) C 23 0.00065 1.75111 280. RY*( 4) C 23 0.00057 0.88971 281. RY*( 5) C 23 0.00036 1.17021 282. RY*( 6) C 23 0.00010 2.34458 283. RY*( 7) C 23 0.00004 3.01718 284. RY*( 8) C 23 0.00004 2.39923 285. RY*( 9) C 23 0.00002 2.76639 286. RY*( 10) C 23 0.00001 2.38503 287. RY*( 1) H 24 0.00091 0.59088 288. RY*( 1) H 25 0.00085 0.56132 289. RY*( 1) H 26 0.00083 0.55957 290. RY*( 1) H 27 0.00085 0.56086 291. RY*( 1) H 28 0.00098 0.60892 292. RY*( 1) C 29 0.00547 1.30582 293. RY*( 2) C 29 0.00413 1.02102 294. RY*( 3) C 29 0.00181 0.92800 295. RY*( 4) C 29 0.00072 1.22780 296. RY*( 5) C 29 0.00068 1.93738 297. RY*( 6) C 29 0.00040 2.12814 298. RY*( 7) C 29 0.00013 2.22409 299. RY*( 8) C 29 0.00010 3.08204 300. RY*( 9) C 29 0.00004 3.45195 301. RY*( 10) C 29 0.00004 2.46220 302. RY*( 1) C 30 0.00479 1.27249 303. RY*( 2) C 30 0.00253 0.78010 304. RY*( 3) C 30 0.00065 1.75111 305. RY*( 4) C 30 0.00057 0.88971 306. RY*( 5) C 30 0.00036 1.17021 307. RY*( 6) C 30 0.00010 2.34458 308. RY*( 7) C 30 0.00004 3.01718 309. RY*( 8) C 30 0.00004 2.39923 310. RY*( 9) C 30 0.00002 2.76639 311. RY*( 10) C 30 0.00001 2.38503 312. RY*( 1) C 31 0.00486 1.27059 313. RY*( 2) C 31 0.00292 0.70899 314. RY*( 3) C 31 0.00062 1.89509 315. RY*( 4) C 31 0.00041 0.77405 316. RY*( 5) C 31 0.00026 1.13459 317. RY*( 6) C 31 0.00010 2.36125 318. RY*( 7) C 31 0.00005 3.42703 319. RY*( 8) C 31 0.00001 2.94398 320. RY*( 9) C 31 0.00001 1.98065 321. RY*( 10) C 31 0.00001 1.93221 322. RY*( 1) C 32 0.00472 1.27586 323. RY*( 2) C 32 0.00269 0.70366 324. RY*( 3) C 32 0.00062 1.89666 325. RY*( 4) C 32 0.00048 0.74986 326. RY*( 5) C 32 0.00021 1.12339 327. RY*( 6) C 32 0.00010 2.36009 328. RY*( 7) C 32 0.00005 3.42835 329. RY*( 8) C 32 0.00001 2.00274 330. RY*( 9) C 32 0.00001 2.92786 331. RY*( 10) C 32 0.00001 1.91651 332. RY*( 1) C 33 0.00489 1.27028 333. RY*( 2) C 33 0.00293 0.70895 334. RY*( 3) C 33 0.00062 1.94746 335. RY*( 4) C 33 0.00042 0.71990 336. RY*( 5) C 33 0.00026 1.13541 337. RY*( 6) C 33 0.00010 2.35917 338. RY*( 7) C 33 0.00005 3.40894 339. RY*( 8) C 33 0.00000 1.80549 340. RY*( 9) C 33 0.00001 2.99764 341. RY*( 10) C 33 0.00001 2.07891 342. RY*( 1) C 34 0.00482 1.28249 343. RY*( 2) C 34 0.00245 0.79013 344. RY*( 3) C 34 0.00073 1.34269 345. RY*( 4) C 34 0.00056 1.30341 346. RY*( 5) C 34 0.00032 1.18184 347. RY*( 6) C 34 0.00010 2.36172 348. RY*( 7) C 34 0.00005 2.84216 349. RY*( 8) C 34 0.00004 2.38664 350. RY*( 9) C 34 0.00002 2.86945 351. RY*( 10) C 34 0.00001 2.46234 352. RY*( 1) H 35 0.00098 0.60892 353. RY*( 1) H 36 0.00085 0.56086 354. RY*( 1) H 37 0.00083 0.55957 355. RY*( 1) H 38 0.00085 0.56132 356. RY*( 1) H 39 0.00091 0.59088 357. RY*( 1) C 40 0.00545 1.32862 358. RY*( 2) C 40 0.00511 1.07939 359. RY*( 3) C 40 0.00141 0.98551 360. RY*( 4) C 40 0.00067 1.75308 361. RY*( 5) C 40 0.00060 1.45148 362. RY*( 6) C 40 0.00036 1.87021 363. RY*( 7) C 40 0.00011 2.66662 364. RY*( 8) C 40 0.00010 2.66946 365. RY*( 9) C 40 0.00005 3.24574 366. RY*( 10) C 40 0.00002 2.62484 367. RY*( 1) C 41 0.00472 1.28691 368. RY*( 2) C 41 0.00289 0.79774 369. RY*( 3) C 41 0.00085 0.80522 370. RY*( 4) C 41 0.00061 1.90891 371. RY*( 5) C 41 0.00031 1.10698 372. RY*( 6) C 41 0.00010 2.37955 373. RY*( 7) C 41 0.00004 2.20781 374. RY*( 8) C 41 0.00004 3.43577 375. RY*( 9) C 41 0.00001 2.95088 376. RY*( 10) C 41 0.00001 1.94453 377. RY*( 1) C 42 0.00484 1.28282 378. RY*( 2) C 42 0.00287 0.72085 379. RY*( 3) C 42 0.00064 1.91982 380. RY*( 4) C 42 0.00041 0.76684 381. RY*( 5) C 42 0.00026 1.14993 382. RY*( 6) C 42 0.00010 2.37807 383. RY*( 7) C 42 0.00005 3.44344 384. RY*( 8) C 42 0.00001 2.47619 385. RY*( 9) C 42 0.00001 2.53175 386. RY*( 10) C 42 0.00001 1.87486 387. RY*( 1) C 43 0.00470 1.28646 388. RY*( 2) C 43 0.00269 0.71124 389. RY*( 3) C 43 0.00062 1.90197 390. RY*( 4) C 43 0.00051 0.76230 391. RY*( 5) C 43 0.00021 1.13858 392. RY*( 6) C 43 0.00010 2.37235 393. RY*( 7) C 43 0.00005 3.42819 394. RY*( 8) C 43 0.00001 2.69377 395. RY*( 9) C 43 0.00001 2.33629 396. RY*( 10) C 43 0.00000 1.85587 397. RY*( 1) C 44 0.00487 1.28105 398. RY*( 2) C 44 0.00288 0.71905 399. RY*( 3) C 44 0.00063 1.94209 400. RY*( 4) C 44 0.00041 0.74799 401. RY*( 5) C 44 0.00026 1.15115 402. RY*( 6) C 44 0.00010 2.37230 403. RY*( 7) C 44 0.00005 3.42776 404. RY*( 8) C 44 0.00001 2.05980 405. RY*( 9) C 44 0.00000 1.86672 406. RY*( 10) C 44 0.00001 2.96250 407. RY*( 1) C 45 0.00471 1.29319 408. RY*( 2) C 45 0.00244 0.80940 409. RY*( 3) C 45 0.00064 1.75059 410. RY*( 4) C 45 0.00058 0.90502 411. RY*( 5) C 45 0.00033 1.17609 412. RY*( 6) C 45 0.00010 2.38136 413. RY*( 7) C 45 0.00005 3.41446 414. RY*( 8) C 45 0.00004 2.06960 415. RY*( 9) C 45 0.00001 2.12068 416. RY*( 10) C 45 0.00001 2.94363 417. RY*( 1) H 46 0.00100 0.64575 418. RY*( 1) H 47 0.00087 0.56958 419. RY*( 1) H 48 0.00085 0.56830 420. RY*( 1) H 49 0.00085 0.57134 421. RY*( 1) H 50 0.00141 0.62095 422. BD*( 1) C 1 - C 2 0.02318 0.64354 423. BD*( 2) C 1 - C 2 0.16184 0.05289 429(v),478(v),434(v),465(v) 424. BD*( 1) C 1 - C 5 0.07224 0.42137 425. BD*( 1) C 1 - C 40 0.02966 0.50372 426. BD*( 1) C 2 - C 3 0.03916 0.42265 427. BD*( 1) C 2 - C 29 0.03105 0.48333 428. BD*( 1) C 3 - C 4 0.02318 0.64354 429. BD*( 2) C 3 - C 4 0.16184 0.05289 423(v),436(v),434(v),450(v) 430. BD*( 1) C 3 - C 18 0.03105 0.48333 431. BD*( 1) C 4 - C 5 0.07224 0.42137 432. BD*( 1) C 4 - C 7 0.02966 0.50372 433. BD*( 1) C 5 - O 6 0.00988 0.59779 434. BD*( 2) C 5 - O 6 0.12579 0.01936 423(v),429(v),149(g),153(g) 435. BD*( 1) C 7 - C 8 0.02321 0.57592 436. BD*( 2) C 7 - C 8 0.36740 0.04763 478(r),446(v),441(v),429(v) 174(g),431(v),185(v),165(g) 437. BD*( 1) C 7 - C 12 0.02373 0.57560 438. BD*( 1) C 8 - C 9 0.01469 0.59740 439. BD*( 1) C 8 - H 17 0.01281 0.49691 440. BD*( 1) C 9 - C 10 0.01582 0.59101 441. BD*( 2) C 9 - C 10 0.33445 0.04531 483(r),446(v),436(v),185(g) 195(g),194(g) 442. BD*( 1) C 9 - H 16 0.01218 0.48365 443. BD*( 1) C 10 - C 11 0.01586 0.58794 444. BD*( 1) C 10 - H 15 0.01226 0.48184 445. BD*( 1) C 11 - C 12 0.01451 0.59814 446. BD*( 2) C 11 - C 12 0.31419 0.04690 488(r),436(v),441(v),215(g) 205(g),460(r) 447. BD*( 1) C 11 - H 14 0.01221 0.48158 448. BD*( 1) C 12 - H 13 0.01231 0.48746 449. BD*( 1) C 18 - C 19 0.02447 0.56554 450. BD*( 2) C 18 - C 19 0.36622 0.03386 465(r),455(v),460(v),429(v) 239(g),426(v),428(v) 451. BD*( 1) C 18 - C 23 0.02393 0.56553 452. BD*( 1) C 19 - C 20 0.01459 0.58361 453. BD*( 1) C 19 - H 28 0.01215 0.47570 454. BD*( 1) C 20 - C 21 0.01565 0.57921 455. BD*( 2) C 20 - C 21 0.33092 0.03443 472(r),450(v),460(v),250(g) 260(g) 456. BD*( 1) C 20 - H 27 0.01203 0.47368 457. BD*( 1) C 21 - C 22 0.01573 0.57785 458. BD*( 1) C 21 - H 26 0.01213 0.47339 459. BD*( 1) C 22 - C 23 0.01457 0.58598 460. BD*( 2) C 22 - C 23 0.31412 0.03616 467(r),455(v),450(v),280(g) 270(g),446(r) 461. BD*( 1) C 22 - H 25 0.01205 0.47409 462. BD*( 1) C 23 - H 24 0.01186 0.47742 463. BD*( 1) C 29 - C 30 0.02393 0.56553 464. BD*( 1) C 29 - C 34 0.02447 0.56554 465. BD*( 2) C 29 - C 34 0.36622 0.03386 450(r),472(v),467(v),423(v) 344(g),426(v),422(v) 466. BD*( 1) C 30 - C 31 0.01457 0.58598 467. BD*( 2) C 30 - C 31 0.31412 0.03616 460(r),472(v),465(v),305(g) 315(g),488(r) 468. BD*( 1) C 30 - H 39 0.01186 0.47742 469. BD*( 1) C 31 - C 32 0.01573 0.57785 470. BD*( 1) C 31 - H 38 0.01205 0.47409 471. BD*( 1) C 32 - C 33 0.01565 0.57921 472. BD*( 2) C 32 - C 33 0.33092 0.03443 455(r),465(v),467(v),335(g) 325(g) 473. BD*( 1) C 32 - H 37 0.01213 0.47339 474. BD*( 1) C 33 - C 34 0.01459 0.58361 475. BD*( 1) C 33 - H 36 0.01203 0.47368 476. BD*( 1) C 34 - H 35 0.01215 0.47570 477. BD*( 1) C 40 - C 41 0.02321 0.57592 478. BD*( 2) C 40 - C 41 0.36740 0.04763 436(r),488(v),483(v),423(v) 369(g),424(v),380(v),360(g) 479. BD*( 1) C 40 - C 45 0.02373 0.57560 480. BD*( 1) C 41 - C 42 0.01469 0.59740 481. BD*( 1) C 41 - H 50 0.01281 0.49691 482. BD*( 1) C 42 - C 43 0.01582 0.59101 483. BD*( 2) C 42 - C 43 0.33445 0.04531 441(r),488(v),478(v),380(g) 390(g),389(g) 484. BD*( 1) C 42 - H 49 0.01218 0.48365 485. BD*( 1) C 43 - C 44 0.01586 0.58794 486. BD*( 1) C 43 - H 48 0.01226 0.48184 487. BD*( 1) C 44 - C 45 0.01451 0.59814 488. BD*( 2) C 44 - C 45 0.31419 0.04690 446(r),478(v),483(v),410(g) 400(g),467(r) 489. BD*( 1) C 44 - H 47 0.01221 0.48158 490. BD*( 1) C 45 - H 46 0.01231 0.48746 ------------------------------- Total Lewis 196.11514 ( 97.0867%) Valence non-Lewis 5.54289 ( 2.7440%) Rydberg non-Lewis 0.34197 ( 0.1693%) ------------------------------- Total unit 1 202.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-1-0\SP\RB3LYP\6-31G(d)\C29H20O1\AVANAARTSEN\14-Apr-20 19\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivit y\\C29H20O\\0,1\C\C,1,1.359410374\C,2,1.521334187,1,109.7227571\C,3,1. 359410374,2,109.7227571,1,0.60294357,0\C,1,1.512450596,2,106.5425485,3 ,-0.45211835,0\O,5,1.216752,1,126.2668363,2,-179.8153363,0\C,4,1.47013 7277,3,131.0631553,2,174.554711,0\C,7,1.408074929,4,120.2866651,3,145. 8300907,0\C,8,1.394028311,7,120.6930825,4,179.3769421,0\C,9,1.39550793 3,8,120.4050848,7,-0.45030056,0\C,10,1.397242144,9,119.4981693,8,-0.24 282523,0\C,7,1.408286987,4,121.4378397,3,-35.8349162,0\H,12,1.08498553 7,7,119.443475,4,-0.04816624,0\H,11,1.086942902,10,120.1289462,9,-179. 1519097,0\H,10,1.086813731,9,120.2746616,8,-179.8507478,0\H,9,1.086869 908,8,119.491439,7,179.6714909,0\H,8,1.083673247,7,119.4384025,4,-0.39 887558,0\C,3,1.477558134,2,123.2644857,1,-178.9389959,0\C,18,1.4059415 02,3,121.3224044,2,-52.55910338,0\C,19,1.394472028,18,120.6284477,3,-1 78.9896335,0\C,20,1.395905676,19,120.2618517,18,-0.98323298,0\C,21,1.3 96965367,20,119.6502371,19,0.35344556,0\C,18,1.406455907,3,120.1428228 ,2,127.5958253,0\H,23,1.085699384,18,119.1905904,3,-0.43268721,0\H,22, 1.08670039,21,120.1453877,20,-179.7250402,0\H,21,1.086675424,20,120.17 28116,19,-179.5043331,0\H,20,1.0866694,19,119.5902562,18,179.335719,0\ H,19,1.085527816,18,119.6120516,3,0.34601507,0\C,2,1.477558134,1,127.0 109524,5,179.0682363,0\C,29,1.406455907,2,120.1428228,1,-51.86418729,0 \C,30,1.39317104,29,120.7086376,2,179.7306412,0\C,31,1.396965367,30,12 0.2082397,29,-0.49953681,0\C,32,1.395905676,31,119.6502371,30,0.383730 61,0\C,29,1.405941502,2,121.3224044,1,127.980884,0\H,34,1.085527816,29 ,119.6120516,2,0.34601507,0\H,33,1.0866694,32,120.147121,31,-179.96729 18,0\H,32,1.086675424,31,120.1767979,30,-179.7584964,0\H,31,1.08670039 ,30,119.6462838,29,179.6086906,0\H,30,1.085699384,29,119.1905904,2,-0. 43268721,0\C,1,1.470137277,2,131.0631553,3,174.554711,0\C,40,1.4080749 29,1,120.2866651,2,145.8300907,0\C,41,1.394028311,40,120.6930825,1,179 .3769421,0\C,42,1.395507933,41,120.4050848,40,-0.45030056,0\C,43,1.397 242144,42,119.4981693,41,-0.24282523,0\C,40,1.408286987,1,121.4378397, 2,-35.8349162,0\H,45,1.084985537,40,119.443475,1,-0.04816624,0\H,44,1. 086942902,43,120.1289462,42,-179.1519097,0\H,43,1.086813731,42,120.274 6616,41,-179.8507478,0\H,42,1.086869908,41,119.491439,40,179.6714909,0 \H,41,1.083673247,40,119.4384025,1,-0.39887558,0\\Version=ES64L-G16Rev B.01\State=1-A\HF=-1192.3385592\RMSD=2.914e-09\Dipole=-0.4885973,-0.00 76181,1.3628935\Quadrupole=5.0150864,-3.5577528,-1.4573336,-1.8291502, 2.6493062,-0.6622027\PG=C02 [C2(C1O1),X(C28H20)]\\@ A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 10 minutes 24.7 seconds. Elapsed time: 0 days 0 hours 10 minutes 25.7 seconds. File lengths (MBytes): RWF= 135 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Sun Apr 14 18:40:55 2019.