Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/134907/Gau-1894515.inp" -scrdir="/scratch/webmo-1704971/134907/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1894516. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 7-May-2024 ****************************************** ----------------------------------------------------------------- #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; -------------- C15H27O2N2(+1) -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 7 B8 6 A7 5 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 H 6 B11 5 A10 4 D9 0 H 5 B12 4 A11 3 D10 0 N 5 B13 4 A12 3 D11 0 C 14 B14 5 A13 4 D12 0 C 15 B15 14 A14 5 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 H 18 B18 17 A17 16 D16 0 H 18 B19 17 A18 16 D17 0 H 17 B20 16 A19 15 D18 0 H 17 B21 16 A20 15 D19 0 H 16 B22 15 A21 14 D20 0 H 16 B23 15 A22 14 D21 0 O 15 B24 14 A23 5 D22 0 H 4 B25 3 A24 2 D23 0 H 4 B26 3 A25 2 D24 0 H 3 B27 2 A26 1 D25 0 N 3 B28 2 A27 1 D26 0 C 29 B29 3 A28 2 D27 0 C 30 B30 29 A29 3 D28 0 C 31 B31 30 A30 29 D29 0 C 32 B32 31 A31 30 D30 0 H 33 B33 32 A32 31 D31 0 H 33 B34 32 A33 31 D32 0 H 32 B35 31 A34 30 D33 0 H 32 B36 31 A35 30 D34 0 H 31 B37 30 A36 29 D35 0 H 31 B38 30 A37 29 D36 0 O 30 B39 29 A38 3 D37 0 H 2 B40 1 A39 3 D38 0 H 2 B41 1 A40 3 D39 0 H 1 B42 2 A41 3 D40 0 H 1 B43 2 A42 3 D41 0 H 1 B44 2 A43 3 D42 0 H 1 B45 2 A44 3 D43 0 Variables: B1 1.53281 B2 1.53702 B3 1.56159 B4 1.55331 B5 1.53737 B6 1.53188 B7 1.09397 B8 1.09581 B9 1.09624 B10 1.09775 B11 1.0973 B12 1.09014 B13 1.48585 B14 1.31879 B15 1.50149 B16 1.5408 B17 1.54185 B18 1.0941 B19 1.09282 B20 1.09119 B21 1.09377 B22 1.09813 B23 1.09254 B24 1.28874 B25 1.09559 B26 1.09615 B27 1.09656 B28 1.47987 B29 1.34647 B30 1.51532 B31 1.53792 B32 1.54262 B33 1.09877 B34 1.09043 B35 1.09187 B36 1.09407 B37 1.0984 B38 1.09315 B39 1.25151 B40 1.09779 B41 1.09677 B42 1.09422 B43 1.09503 B44 1.09603 B45 5.98801 A1 114.15242 A2 113.29201 A3 111.79044 A4 112.84528 A5 114.47076 A6 110.47649 A7 111.16832 A8 112.35975 A9 110.00703 A10 106.25112 A11 107.91216 A12 111.30967 A13 125.36049 A14 111.92904 A15 102.7445 A16 104.06731 A17 112.70189 A18 113.31699 A19 112.93104 A20 110.04525 A21 108.15164 A22 110.96386 A23 127.97 A24 109.06245 A25 109.98604 A26 107.24357 A27 112.21606 A28 121.3634 A29 109.87362 A30 103.78394 A31 104.0042 A32 112.1889 A33 112.59605 A34 113.424 A35 110.06412 A36 108.13185 A37 110.53537 A38 124.13138 A39 111.01313 A40 108.72654 A41 110.47657 A42 112.64127 A43 110.85463 A44 51.73161 D1 -167.88822 D2 130.98283 D3 -90.42902 D4 169.89433 D5 -177.59905 D6 -58.13927 D7 62.57604 D8 -64.37642 D9 49.38231 D10 28.47198 D11 143.51463 D12 -99.76332 D13 -174.65628 D14 -16.86297 D15 23.05883 D16 95.93022 D17 -140.5291 D18 144.57566 D19 -94.87766 D20 102.75968 D21 -139.98071 D22 4.54821 D23 -107.17987 D24 9.14632 D25 -48.72067 D26 65.66507 D27 -161.38236 D28 -174.95729 D29 -10.65167 D30 22.55398 D31 92.03317 D32 -145.90395 D33 144.37266 D34 -94.72097 D35 109.20516 D36 -134.09302 D37 3.56393 D38 125.32553 D39 -118.93078 D40 178.76373 D41 -60.85589 D42 59.46258 D43 -0.05394 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 1.532806 3 6 0 1.402471 0.000000 2.161702 4 6 0 1.392085 -0.300949 3.693984 5 6 0 2.424138 -1.398178 4.073117 6 6 0 1.832060 -2.816191 4.026441 7 6 0 2.865495 -3.939830 4.153377 8 1 0 2.380679 -4.916922 4.069641 9 1 0 3.620409 -3.874420 3.361780 10 1 0 3.390185 -3.917107 5.115627 11 1 0 1.044575 -2.919518 4.784231 12 1 0 1.322031 -2.904308 3.058882 13 1 0 3.239719 -1.355191 3.351049 14 7 0 3.052025 -1.116945 5.390087 15 6 0 4.239430 -0.571581 5.568592 16 6 0 4.631060 -0.542634 7.017818 17 6 0 3.288455 -0.774246 7.737426 18 6 0 2.415236 -1.482850 6.682588 19 1 0 2.425799 -2.571792 6.788153 20 1 0 1.375481 -1.146462 6.685079 21 1 0 3.390404 -1.369155 8.646480 22 1 0 2.840619 0.184753 8.013267 23 1 0 5.354807 -1.349764 7.192798 24 1 0 5.128878 0.396760 7.269509 25 8 0 5.041958 -0.108358 4.672917 26 1 0 1.609497 0.622755 4.241541 27 1 0 0.390389 -0.617635 4.006817 28 1 0 1.981771 -0.787026 1.664270 29 7 0 2.144019 1.248289 1.875525 30 6 0 3.482942 1.312801 2.002458 31 6 0 3.954799 2.733479 1.767487 32 6 0 2.710157 3.445820 1.211944 33 6 0 1.532664 2.582083 1.709067 34 1 0 1.137152 2.934247 2.671793 35 1 0 0.707025 2.549809 0.997500 36 1 0 2.621312 4.483471 1.539918 37 1 0 2.731706 3.440753 0.118099 38 1 0 4.285237 3.147475 2.729724 39 1 0 4.822101 2.744385 1.102171 40 8 0 4.207840 0.337195 2.300775 41 1 0 -0.592554 0.836104 1.926454 42 1 0 -0.502478 -0.909082 1.884925 43 1 0 -1.024845 -0.022116 -0.382786 44 1 0 0.492191 0.882693 -0.421544 45 1 0 0.520410 -0.882162 -0.390184 46 1 0 4.701291 0.004426 3.708648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532806 0.000000 3 C 2.576796 1.537021 0.000000 4 C 3.959039 2.588274 1.561592 0.000000 5 C 4.941824 3.779487 2.579188 1.553314 0.000000 6 C 5.244007 4.183969 3.404810 2.574985 1.537367 7 C 6.401863 5.531791 4.650749 3.952648 2.580936 8 H 6.812175 6.023229 5.364070 4.735572 3.519015 9 H 6.278539 5.609246 4.622831 4.224391 2.840571 10 H 7.280572 6.298706 5.293431 4.369218 2.892245 11 H 5.701192 4.492938 3.940728 2.857675 2.173328 12 H 4.420354 3.537185 3.040791 2.680623 2.124086 13 H 4.854055 3.954533 2.574212 2.154711 1.090138 14 N 6.294081 5.043911 3.793556 2.509585 1.485848 15 C 7.022014 5.881075 4.470117 3.419761 2.492989 16 C 8.425611 7.199064 5.856629 4.647283 3.778058 17 C 8.442817 7.064751 5.936758 4.491063 3.816215 18 C 7.258732 5.878135 4.864458 3.372755 2.610860 19 H 7.653603 6.333821 5.391230 3.974817 2.957836 20 H 6.920737 5.454561 4.666481 3.108346 2.825843 21 H 9.387813 7.998361 6.919452 5.446242 4.674416 22 H 8.503863 7.078109 6.028534 4.581524 4.266604 23 H 9.068195 7.907676 6.538712 5.389330 4.280605 24 H 8.905536 7.705360 6.335079 5.218697 4.555694 25 O 6.875263 5.940823 4.423100 3.783778 2.979325 26 H 4.579189 3.211783 2.180921 1.095589 2.185446 27 H 4.072893 2.579653 2.193224 1.096152 2.179398 28 H 2.704926 2.136378 1.096557 2.168810 2.524230 29 N 3.110086 2.504496 1.479871 2.504464 3.451328 30 C 4.226603 3.751654 2.465191 3.136421 3.571848 31 C 5.122143 4.813254 3.760544 4.414368 4.972870 32 C 4.548345 4.395632 3.806016 4.683601 5.633154 33 C 3.455014 3.007869 2.624687 3.503075 4.714438 34 H 4.128123 3.346672 2.990049 3.402406 4.731801 35 H 2.827794 2.699623 2.887999 3.983360 5.290982 36 H 5.417023 5.193538 4.687612 5.389033 6.407009 37 H 4.394877 4.615452 4.216866 5.346202 6.257157 38 H 5.976726 5.449997 4.305762 4.603450 5.092283 39 H 5.656773 5.565047 4.510889 5.268450 5.633611 40 O 4.807617 4.290617 2.828982 3.205735 3.055209 41 H 2.182067 1.097793 2.175899 2.890648 4.324420 42 H 2.152175 1.096769 2.128817 2.689217 3.686797 43 H 1.094222 2.172622 3.516642 4.747563 5.800353 44 H 1.095034 2.200201 2.877658 4.375888 5.397848 45 H 1.096029 2.178744 2.840487 4.216404 4.879704 46 H 5.988007 5.180391 3.643525 3.323299 2.699178 6 7 8 9 10 6 C 0.000000 7 C 1.531882 0.000000 8 H 2.171617 1.093969 0.000000 9 H 2.181700 1.095810 1.767713 0.000000 10 H 2.196838 1.096240 1.764319 1.769409 0.000000 11 H 1.097749 2.180541 2.507076 3.093561 2.570388 12 H 1.097300 2.156967 2.488571 2.513047 3.087593 13 H 2.138266 2.732056 3.733665 2.547853 3.114449 14 N 2.497054 3.087543 4.078493 3.469980 2.833828 15 C 3.634822 3.903284 4.958205 4.020193 3.481226 16 C 4.685274 4.781545 5.735011 5.048646 4.067574 17 C 4.479066 4.800544 5.607001 5.372853 4.094111 18 C 3.028697 3.554770 4.315268 4.266124 3.054750 19 H 2.835367 3.001150 3.590540 3.855381 2.353137 20 H 3.172509 4.053709 4.697585 4.850338 3.768114 21 H 5.085971 5.203064 5.878235 5.852975 4.354191 22 H 5.090936 5.649031 6.464582 6.222644 5.052088 23 H 4.958424 4.705656 5.596800 4.904970 3.842606 24 H 5.631124 5.799931 6.784318 5.982375 5.125593 25 O 4.248969 4.437014 5.528892 4.233570 4.175035 26 H 3.452846 4.733125 5.595738 5.004231 4.954313 27 H 2.629154 4.145432 4.738045 4.632036 4.595079 28 H 3.117656 4.113003 4.795934 3.885702 4.867536 29 N 4.609095 5.711892 6.548281 5.534513 6.223545 30 C 4.885744 5.709450 6.655651 5.364133 6.087065 31 C 6.356708 7.170223 8.142875 6.805727 7.467203 32 C 6.921361 7.951351 8.843667 7.683507 8.361452 33 C 5.882280 7.091292 7.907371 6.984022 7.569313 34 H 5.948572 7.241215 8.071010 7.280151 7.615086 35 H 6.263716 7.532195 8.245680 7.439647 8.122766 36 H 7.751824 8.822799 9.737802 8.612301 9.162236 37 H 7.431948 8.412750 9.251413 8.051274 8.918912 38 H 6.577603 7.366976 8.393880 7.081561 7.510124 39 H 6.957852 7.603742 8.571001 7.096371 7.907824 40 O 4.308840 4.850460 5.837222 4.382752 5.166337 41 H 4.860860 6.302922 6.821340 6.480606 6.973238 42 H 3.697732 5.067005 5.398922 5.288906 5.885446 43 H 5.950634 7.145627 7.441829 7.102141 8.055805 44 H 5.938145 7.058272 7.574475 6.835892 7.880147 45 H 4.996746 5.957575 6.295231 5.713216 6.910895 46 H 4.036008 4.373224 5.453002 4.041544 4.367724 11 12 13 14 15 11 H 0.000000 12 H 1.747582 0.000000 13 H 3.052833 2.482469 0.000000 14 N 2.765174 3.409115 2.061472 0.000000 15 C 4.041674 4.500164 2.555575 1.318794 0.000000 16 C 4.847820 5.674535 4.005156 2.339378 1.501488 17 C 4.284688 5.503886 4.424949 2.383976 2.376818 18 C 2.747087 4.043128 3.434417 1.486588 2.323592 19 H 2.458535 3.903375 3.735809 2.112659 2.962673 20 H 2.620392 4.030159 3.825534 2.118649 3.127177 21 H 4.777396 6.152732 5.297593 3.283626 3.290951 22 H 4.825863 6.032772 4.926153 2.936015 2.916359 23 H 5.181064 5.980732 4.385506 2.933731 2.118415 24 H 5.818577 6.566470 4.689626 3.183842 2.149866 25 O 4.888158 4.925476 2.559296 2.343378 1.288745 26 H 3.627857 3.731152 2.713460 2.535074 3.178686 27 H 2.516148 2.644885 3.015411 3.040896 4.154079 28 H 3.893586 2.619749 2.179556 3.890501 4.515215 29 N 5.199997 4.395459 3.186823 4.332546 4.619678 30 C 5.621070 4.854851 2.999339 4.191109 4.103716 31 C 7.037508 6.354826 4.442548 5.363208 5.045081 32 C 7.486850 6.757382 5.282605 6.196175 6.120340 33 C 6.321588 5.653924 4.594808 5.435180 5.671694 34 H 6.223949 5.854293 4.825086 5.240994 5.505125 35 H 6.660842 5.863013 5.215626 6.183763 6.566265 36 H 8.235042 7.653409 6.144314 6.809844 6.663488 37 H 8.066737 7.134087 5.806128 6.976323 6.933970 38 H 7.178530 6.746333 4.664027 5.175290 4.678958 39 H 7.739965 6.927261 4.936386 6.035666 5.593215 40 O 5.174937 4.405674 2.214611 3.604758 3.391976 41 H 4.995176 4.351863 4.638703 5.393896 6.212472 42 H 3.852428 2.947530 4.043831 4.996384 6.014066 43 H 6.274990 5.065563 5.822810 7.151614 7.964509 44 H 6.470088 5.209931 5.175857 6.657805 7.213768 45 H 5.585708 4.077711 4.649217 6.314724 7.030973 46 H 4.803946 4.505811 2.027962 2.608600 2.001123 16 17 18 19 20 16 C 0.000000 17 C 1.540801 0.000000 18 C 2.430280 1.541854 0.000000 19 H 3.005562 2.208273 1.094098 0.000000 20 H 3.327780 2.214825 1.092820 1.773516 0.000000 21 H 2.207918 1.091187 2.195621 2.414577 2.820745 22 H 2.173865 1.093767 2.175445 3.044918 2.383872 23 H 1.098129 2.213063 2.986487 3.199403 4.016734 24 H 1.092535 2.230999 3.352800 4.043593 4.100133 25 O 2.419916 3.592965 3.581575 4.169775 4.309236 26 H 4.265640 4.122102 3.322875 4.166139 3.025850 27 H 5.201445 4.726601 3.465307 3.962001 2.902266 28 H 5.978204 6.212150 5.084838 5.443962 5.070039 29 N 5.986314 6.305733 5.535389 6.229473 5.427457 30 C 5.469429 6.106018 5.555113 6.253839 5.693532 31 C 6.225449 6.956171 6.656268 7.462629 6.774181 32 C 7.301082 7.792644 7.369309 8.208935 7.268123 33 C 6.895415 7.119611 6.483712 7.290901 6.219923 34 H 6.571455 6.636389 6.101699 6.994391 5.728477 35 H 7.823393 7.946050 7.176388 7.919384 6.815996 36 H 7.701182 8.154616 7.879499 8.795393 7.727931 37 H 8.190302 8.725270 8.211854 8.985205 8.124476 38 H 5.667825 6.438210 6.368826 7.255230 6.522990 39 H 6.770219 7.665471 7.402943 8.144593 7.628023 40 O 4.817022 5.624743 5.072107 5.636882 5.426381 41 H 7.423547 7.170973 6.086473 6.660355 5.517992 42 H 7.268705 6.974318 5.644451 5.948197 5.159898 43 H 9.328940 9.225405 7.992960 8.356443 7.548538 44 H 8.631680 8.782558 7.730627 8.225086 7.443236 45 H 8.478869 8.586720 7.346788 7.616684 7.131644 46 H 3.354819 4.339757 4.035140 4.614989 4.609197 21 22 23 24 25 21 H 0.000000 22 H 1.765744 0.000000 23 H 2.443859 3.057622 0.000000 24 H 2.834924 2.415420 1.762746 0.000000 25 O 4.484021 4.011203 2.826441 2.646694 0.000000 26 H 5.151972 3.991669 5.160242 4.648194 3.535873 27 H 5.575961 4.764356 5.944067 5.841869 4.726536 28 H 7.146633 6.480103 6.500666 6.536385 4.344800 29 N 7.365482 6.268033 6.732937 6.223307 4.250170 30 C 7.165506 6.149382 6.126399 5.593753 3.403171 31 C 8.029364 6.837190 6.933030 6.091877 4.207074 32 C 8.883639 7.543843 8.109403 7.200074 5.481588 33 C 8.197022 6.870289 7.754966 6.973300 5.323347 34 H 7.700214 6.244426 7.522025 6.596341 5.339424 35 H 9.003648 7.704978 8.671232 7.970351 6.274247 36 H 9.238395 7.773758 8.570512 7.471098 6.063011 37 H 9.813378 8.540906 8.937622 8.133573 6.219310 38 H 7.497244 6.227396 6.425587 5.374738 3.866403 39 H 8.711347 7.631594 7.358096 6.606173 4.575664 40 O 6.621767 5.875805 5.300307 5.053729 2.553689 41 H 8.117011 7.018563 8.239145 7.840666 6.338990 42 H 7.815677 7.066070 7.916786 7.900072 6.257382 43 H 10.140837 9.245448 9.992601 9.828601 7.897700 44 H 9.782613 8.783409 9.306294 8.993737 6.901891 45 H 9.493963 8.782919 9.005091 9.030201 6.832142 46 H 5.290306 4.693012 3.794762 3.607837 1.028878 26 27 28 29 30 26 H 0.000000 27 H 1.754960 0.000000 28 H 2.961147 2.837026 0.000000 29 N 2.505003 3.331560 2.052671 0.000000 30 C 2.999909 4.160279 2.603297 1.346473 0.000000 31 C 4.009556 5.380481 4.037009 2.344437 1.515317 32 C 4.284811 5.450165 4.318811 2.364317 2.402473 33 C 3.202857 4.101541 3.399205 1.476641 2.345365 34 H 2.833764 3.867274 3.946689 2.119027 2.929134 35 H 3.879664 4.380519 3.633735 2.128340 3.200913 36 H 4.819509 6.089654 5.310613 3.287376 3.318056 37 H 5.118910 6.088876 4.563678 2.870683 2.939956 38 H 3.977359 5.565685 4.682034 2.986868 2.130404 39 H 4.967673 6.275366 4.566650 3.163622 2.157149 40 O 3.255687 4.288964 2.573790 2.295711 1.251509 41 H 3.202214 2.721662 3.054577 2.767909 4.103985 42 H 3.515764 2.320469 2.497014 3.414423 4.564444 43 H 5.360971 4.650392 3.716890 4.093360 5.271768 44 H 4.802115 4.676723 3.058992 2.852845 3.873677 45 H 4.990367 4.406870 2.522977 3.508328 4.395361 46 H 3.197733 4.365746 3.493088 3.383368 2.471296 31 32 33 34 35 31 C 0.000000 32 C 1.537917 0.000000 33 C 2.427564 1.542616 0.000000 34 H 2.966009 2.206175 1.098768 0.000000 35 H 3.342850 2.204849 1.090435 1.770891 0.000000 36 H 2.211887 1.091870 2.197509 2.425689 2.774484 37 H 2.171791 1.094070 2.169377 3.052950 2.380433 38 H 1.098400 2.207610 2.989660 3.155830 4.020125 39 H 1.093150 2.228086 3.348889 4.009813 4.121002 40 O 2.467914 3.618308 3.542062 4.038744 4.341646 41 H 4.929880 4.269549 2.759031 2.819507 2.342786 42 H 5.757548 5.453357 4.044868 4.251909 3.770192 43 H 6.083900 5.340411 4.206965 4.769148 3.394019 44 H 4.495211 3.762616 2.917192 3.767437 2.199800 45 H 5.433547 5.108155 4.175225 4.931638 3.706605 46 H 3.431193 4.694820 4.547838 4.728848 5.457422 36 37 38 39 40 36 H 0.000000 37 H 1.766641 0.000000 38 H 2.443189 3.052877 0.000000 39 H 2.838928 2.413105 1.760578 0.000000 40 O 4.504173 4.071255 2.843881 2.758357 0.000000 41 H 4.876642 4.594024 5.457154 5.799954 4.840745 42 H 6.241532 5.701113 6.331789 6.504741 4.890115 43 H 6.106683 5.133617 6.923222 6.636671 5.891655 44 H 4.620183 3.442428 5.426502 4.953355 4.638387 45 H 6.076933 4.882190 6.336066 5.820955 4.724959 46 H 5.393658 5.345994 3.318154 3.783608 1.528507 41 42 43 44 45 41 H 0.000000 42 H 1.748003 0.000000 43 H 2.501201 2.490399 0.000000 44 H 2.586879 3.085389 1.766800 0.000000 45 H 3.091592 2.494624 1.768487 1.765360 0.000000 46 H 5.647362 5.589246 7.037696 5.962077 5.921675 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.642302 2.489891 0.035596 2 6 0 -2.402613 2.135791 -0.793426 3 6 0 -1.507134 1.060369 -0.157801 4 6 0 -0.114411 0.927519 -0.851517 5 6 0 1.046825 0.936562 0.180100 6 6 0 1.582318 2.349481 0.463656 7 6 0 2.553684 2.434670 1.645119 8 1 0 2.859763 3.471128 1.814938 9 1 0 2.087717 2.070307 2.567569 10 1 0 3.464848 1.848218 1.478995 11 1 0 2.031654 2.770249 -0.445247 12 1 0 0.704872 2.973989 0.673762 13 1 0 0.665472 0.531864 1.117752 14 7 0 2.139064 0.015695 -0.228266 15 6 0 2.327680 -1.201282 0.243547 16 6 0 3.592760 -1.816415 -0.281477 17 6 0 3.924731 -0.927340 -1.495317 18 6 0 3.198816 0.399918 -1.197411 19 1 0 3.852735 1.143727 -0.732450 20 1 0 2.739303 0.849453 -2.081165 21 1 0 4.997081 -0.781452 -1.634857 22 1 0 3.526164 -1.376749 -2.409375 23 1 0 4.353158 -1.762254 0.508933 24 1 0 3.445687 -2.873460 -0.515270 25 8 0 1.584035 -1.856378 1.067382 26 1 0 -0.091392 -0.000736 -1.433005 27 1 0 0.026795 1.745032 -1.567954 28 1 0 -1.340849 1.351354 0.886284 29 7 0 -2.182440 -0.253963 -0.077117 30 6 0 -1.743972 -1.217204 0.755291 31 6 0 -2.541797 -2.487223 0.539160 32 6 0 -3.704426 -2.040526 -0.363029 33 6 0 -3.178508 -0.759557 -1.042876 34 1 0 -2.691902 -0.970352 -2.005202 35 1 0 -3.964976 -0.024625 -1.217205 36 1 0 -4.002662 -2.796057 -1.092692 37 1 0 -4.580521 -1.798516 0.245968 38 1 0 -1.887463 -3.223382 0.052951 39 1 0 -2.846321 -2.916496 1.497266 40 8 0 -0.795994 -1.072363 1.559427 41 1 0 -2.681983 1.842633 -1.813799 42 1 0 -1.784225 3.034858 -0.903775 43 1 0 -4.223085 3.273756 -0.459953 44 1 0 -4.305969 1.632470 0.188810 45 1 0 -3.356106 2.862884 1.025671 46 1 0 0.651612 -1.487972 1.298582 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5327860 0.2565635 0.2055623 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 0.3047524880D+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 **** 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 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 **** 9 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 **** 10 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 **** 11 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 **** 12 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 **** 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 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 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 **** 16 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 **** 17 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 **** 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 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 **** 20 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 **** 21 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 **** 22 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 **** 23 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 **** 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 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 **** 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 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+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 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 **** 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 0.5484671660D+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 **** 41 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 **** 42 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 **** 43 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 **** 44 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 **** 45 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 **** 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 **** There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1612.2053881736 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.36D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 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. 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) = -847.647570824 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34075 -19.25509 -14.54521 -14.49768 -10.46951 Alpha occ. eigenvalues -- -10.41828 -10.37278 -10.36928 -10.35691 -10.34487 Alpha occ. eigenvalues -- -10.34319 -10.33392 -10.32430 -10.31660 -10.31117 Alpha occ. eigenvalues -- -10.30729 -10.30371 -10.29210 -10.27978 -1.24457 Alpha occ. eigenvalues -- -1.16776 -1.12729 -1.07506 -0.97091 -0.93892 Alpha occ. eigenvalues -- -0.90854 -0.88433 -0.88245 -0.86070 -0.83908 Alpha occ. eigenvalues -- -0.80882 -0.77982 -0.75826 -0.74957 -0.73719 Alpha occ. eigenvalues -- -0.73471 -0.71412 -0.67924 -0.65647 -0.65061 Alpha occ. eigenvalues -- -0.63397 -0.62538 -0.61468 -0.58705 -0.58169 Alpha occ. eigenvalues -- -0.57791 -0.57653 -0.57002 -0.55768 -0.55084 Alpha occ. eigenvalues -- -0.54897 -0.54329 -0.53955 -0.53240 -0.52898 Alpha occ. eigenvalues -- -0.52066 -0.51016 -0.50342 -0.49777 -0.49618 Alpha occ. eigenvalues -- -0.48879 -0.48502 -0.47453 -0.47191 -0.46810 Alpha occ. eigenvalues -- -0.46411 -0.45885 -0.45681 -0.45202 -0.44964 Alpha occ. eigenvalues -- -0.41976 -0.39091 -0.37465 Alpha virt. eigenvalues -- -0.15728 -0.11667 -0.05356 -0.04121 -0.03299 Alpha virt. eigenvalues -- -0.02502 -0.02307 -0.01692 -0.01243 -0.00692 Alpha virt. eigenvalues -- -0.00121 0.00701 0.01354 0.01838 0.02608 Alpha virt. eigenvalues -- 0.02843 0.03410 0.03884 0.04185 0.04930 Alpha virt. eigenvalues -- 0.05129 0.05570 0.06128 0.06711 0.07089 Alpha virt. eigenvalues -- 0.07273 0.07875 0.08080 0.08912 0.09264 Alpha virt. eigenvalues -- 0.09634 0.10305 0.10853 0.11317 0.11836 Alpha virt. eigenvalues -- 0.12050 0.12383 0.12977 0.14391 0.14709 Alpha virt. eigenvalues -- 0.15437 0.16623 0.17382 0.18641 0.19381 Alpha virt. eigenvalues -- 0.19761 0.23841 0.30063 0.30640 0.34336 Alpha virt. eigenvalues -- 0.36408 0.36609 0.37589 0.38064 0.38801 Alpha virt. eigenvalues -- 0.39467 0.40628 0.41534 0.42233 0.42652 Alpha virt. eigenvalues -- 0.43322 0.44040 0.44577 0.45192 0.46312 Alpha virt. eigenvalues -- 0.46705 0.47629 0.48503 0.49204 0.50143 Alpha virt. eigenvalues -- 0.51005 0.51174 0.51677 0.52574 0.53127 Alpha virt. eigenvalues -- 0.54812 0.55007 0.55527 0.56963 0.57958 Alpha virt. eigenvalues -- 0.59310 0.59578 0.61328 0.61975 0.63644 Alpha virt. eigenvalues -- 0.64845 0.65552 0.66967 0.68861 0.69442 Alpha virt. eigenvalues -- 0.70448 0.71280 0.72023 0.72188 0.72339 Alpha virt. eigenvalues -- 0.73328 0.73419 0.73926 0.75259 0.75331 Alpha virt. eigenvalues -- 0.76409 0.76908 0.77794 0.78302 0.78696 Alpha virt. eigenvalues -- 0.78862 0.79385 0.79867 0.80790 0.80960 Alpha virt. eigenvalues -- 0.81337 0.82339 0.82982 0.83897 0.84601 Alpha virt. eigenvalues -- 0.84698 0.86381 0.86699 0.87963 0.88718 Alpha virt. eigenvalues -- 0.89216 0.89961 0.91045 0.92249 0.92899 Alpha virt. eigenvalues -- 0.93750 0.94801 0.95688 0.96918 1.01709 Alpha virt. eigenvalues -- 1.03260 1.03801 1.07386 1.09794 1.11642 Alpha virt. eigenvalues -- 1.15434 1.15612 1.16706 1.20895 1.22977 Alpha virt. eigenvalues -- 1.23985 1.27033 1.30073 1.30746 1.31591 Alpha virt. eigenvalues -- 1.34522 1.36385 1.38207 1.38986 1.43202 Alpha virt. eigenvalues -- 1.45473 1.46615 1.47827 1.49600 1.51459 Alpha virt. eigenvalues -- 1.53711 1.55031 1.55789 1.57585 1.58392 Alpha virt. eigenvalues -- 1.58449 1.60258 1.61755 1.64565 1.64913 Alpha virt. eigenvalues -- 1.66406 1.67561 1.68550 1.69297 1.69889 Alpha virt. eigenvalues -- 1.71711 1.72499 1.73603 1.73807 1.75129 Alpha virt. eigenvalues -- 1.75909 1.77040 1.78977 1.80437 1.81344 Alpha virt. eigenvalues -- 1.82572 1.83041 1.83679 1.85090 1.85302 Alpha virt. eigenvalues -- 1.86067 1.86381 1.87666 1.88337 1.90077 Alpha virt. eigenvalues -- 1.90854 1.91684 1.92086 1.93575 1.94653 Alpha virt. eigenvalues -- 1.96897 1.97894 1.99706 2.01658 2.03547 Alpha virt. eigenvalues -- 2.06065 2.06975 2.08245 2.11169 2.12229 Alpha virt. eigenvalues -- 2.13189 2.15634 2.18020 2.18073 2.19550 Alpha virt. eigenvalues -- 2.21001 2.22795 2.23926 2.24438 2.25148 Alpha virt. eigenvalues -- 2.26146 2.27926 2.30114 2.31086 2.32810 Alpha virt. eigenvalues -- 2.33928 2.35967 2.38047 2.39662 2.41312 Alpha virt. eigenvalues -- 2.42318 2.43428 2.46514 2.47540 2.50234 Alpha virt. eigenvalues -- 2.51765 2.53616 2.56124 2.56952 2.58944 Alpha virt. eigenvalues -- 2.61457 2.63992 2.64841 2.65423 2.66104 Alpha virt. eigenvalues -- 2.69739 2.74487 2.84607 2.92163 2.95155 Alpha virt. eigenvalues -- 3.02546 3.06519 3.86187 3.89076 3.99879 Alpha virt. eigenvalues -- 4.00663 4.04780 4.06376 4.06887 4.08325 Alpha virt. eigenvalues -- 4.15001 4.20754 4.23997 4.28527 4.31684 Alpha virt. eigenvalues -- 4.36193 4.42209 4.44920 4.48541 4.51982 Alpha virt. eigenvalues -- 4.56662 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.34075 -19.25509 -14.54521 -14.49768 -10.46951 1 1 C 1S 0.00000 -0.00000 0.00000 0.00001 -0.00000 2 2S 0.00001 -0.00001 0.00001 0.00001 -0.00001 3 2PX 0.00000 0.00001 -0.00001 0.00003 -0.00000 4 2PY -0.00000 -0.00001 0.00000 -0.00002 -0.00000 5 2PZ 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34 H 0.004511 0.002032 -0.000251 0.000052 -0.000221 0.000008 35 H -0.007630 -0.000209 -0.000015 -0.000067 0.000086 0.000095 36 H -0.027257 -0.005490 0.000971 -0.000042 -0.000000 0.000000 37 H 0.529774 0.004154 -0.006539 -0.000051 0.000001 -0.000000 38 H 0.004154 0.534376 -0.025556 0.000130 -0.000000 -0.000000 39 H -0.006539 -0.025556 0.494395 0.001613 0.000000 -0.000000 40 O -0.000051 0.000130 0.001613 8.226425 -0.000008 0.000001 41 H 0.000001 -0.000000 0.000000 -0.000008 0.575065 -0.033463 42 H -0.000000 -0.000000 -0.000000 0.000001 -0.033463 0.567048 43 H -0.000001 0.000000 0.000000 -0.000000 -0.002573 -0.002887 44 H 0.000303 0.000000 -0.000004 -0.000004 -0.003965 0.004707 45 H -0.000005 -0.000000 0.000000 -0.000002 0.004752 -0.004282 46 H 0.000000 0.000082 0.000040 0.105991 0.000000 -0.000000 43 44 45 46 1 C 0.377895 0.379522 0.378769 0.000000 2 C -0.026497 -0.037313 -0.034294 -0.000004 3 C 0.003953 -0.006186 -0.004825 -0.000243 4 C -0.000120 0.000099 -0.000049 0.000672 5 C 0.000001 -0.000003 0.000013 0.002952 6 C 0.000000 0.000000 -0.000004 -0.000067 7 C 0.000000 -0.000000 -0.000000 -0.000011 8 H -0.000000 0.000000 0.000000 -0.000000 9 H 0.000000 -0.000000 -0.000000 -0.000001 10 H 0.000000 -0.000000 0.000000 0.000008 11 H 0.000000 -0.000000 -0.000000 0.000001 12 H -0.000001 0.000001 0.000020 0.000010 13 H 0.000000 -0.000000 -0.000007 -0.000621 14 N -0.000000 -0.000000 0.000000 -0.001406 15 C -0.000000 -0.000000 0.000000 -0.007522 16 C -0.000000 -0.000000 0.000000 0.002517 17 C -0.000000 0.000000 0.000000 -0.000106 18 C 0.000000 -0.000000 -0.000000 -0.000105 19 H -0.000000 -0.000000 0.000000 0.000004 20 H 0.000000 -0.000000 0.000000 -0.000005 21 H -0.000000 -0.000000 -0.000000 0.000002 22 H 0.000000 -0.000000 0.000000 0.000001 23 H -0.000000 -0.000000 -0.000000 -0.000081 24 H 0.000000 0.000000 -0.000000 -0.000081 25 O -0.000000 -0.000000 0.000000 0.149869 26 H 0.000003 0.000007 -0.000001 0.000030 27 H -0.000014 0.000002 0.000013 -0.000014 28 H -0.000011 -0.000454 0.005608 -0.000372 29 N 0.000040 0.004137 -0.000541 0.000819 30 C 0.000001 0.000137 -0.000057 -0.007609 31 C -0.000000 0.000003 -0.000000 -0.000468 32 C 0.000002 -0.000179 0.000004 0.000047 33 C 0.000001 -0.001004 0.000233 -0.000110 34 H -0.000003 0.000158 -0.000007 0.000025 35 H -0.000056 0.003814 -0.000101 -0.000001 36 H 0.000000 0.000001 0.000000 0.000001 37 H -0.000001 0.000303 -0.000005 0.000000 38 H 0.000000 0.000000 -0.000000 0.000082 39 H 0.000000 -0.000004 0.000000 0.000040 40 O -0.000000 -0.000004 -0.000002 0.105991 41 H -0.002573 -0.003965 0.004752 0.000000 42 H -0.002887 0.004707 -0.004282 -0.000000 43 H 0.526525 -0.027650 -0.026879 0.000000 44 H -0.027650 0.555517 -0.029906 0.000000 45 H -0.026879 -0.029906 0.548465 0.000000 46 H 0.000000 0.000000 0.000000 0.259270 Mulliken charges: 1 1 C -0.457182 2 C -0.302880 3 C 0.039722 4 C -0.300477 5 C -0.028594 6 C -0.290323 7 C -0.461105 8 H 0.185818 9 H 0.170670 10 H 0.147628 11 H 0.159203 12 H 0.174022 13 H 0.196042 14 N -0.393028 15 C 0.607205 16 C -0.366507 17 C -0.317961 18 C -0.148560 19 H 0.202491 20 H 0.197784 21 H 0.201403 22 H 0.191773 23 H 0.223680 24 H 0.219803 25 O -0.571214 26 H 0.155620 27 H 0.174048 28 H 0.178524 29 N -0.412116 30 C 0.614103 31 C -0.374672 32 C -0.305105 33 C -0.143753 34 H 0.167699 35 H 0.187907 36 H 0.182617 37 H 0.186065 38 H 0.186693 39 H 0.209450 40 O -0.603862 41 H 0.159473 42 H 0.161793 43 H 0.178270 44 H 0.158259 45 H 0.163084 46 H 0.496487 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042431 2 C 0.018386 3 C 0.218247 4 C 0.029192 5 C 0.167448 6 C 0.042903 7 C 0.043011 14 N -0.393028 15 C 0.607205 16 C 0.076976 17 C 0.075215 18 C 0.251714 25 O -0.074727 29 N -0.412116 30 C 0.614103 31 C 0.021471 32 C 0.063577 33 C 0.211853 40 O -0.603862 Electronic spatial extent (au): = 5756.4249 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7277 Y= -0.3424 Z= -3.3440 Tot= 4.3290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.3943 YY= -95.9241 ZZ= -110.3590 XY= 1.0762 XZ= -2.1595 YZ= 3.3898 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 26.4982 YY= -6.0317 ZZ= -20.4665 XY= 1.0762 XZ= -2.1595 YZ= 3.3898 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.7253 YYY= -12.4231 ZZZ= -4.0034 XYY= -5.3762 XXY= -36.6108 XXZ= -24.6381 XZZ= 9.4789 YZZ= -0.4112 YYZ= -0.2298 XYZ= 8.5631 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4066.7693 YYYY= -1943.8501 ZZZZ= -726.9806 XXXY= -46.2580 XXXZ= -51.2364 YYYX= 12.7896 YYYZ= 8.9561 ZZZX= -12.3592 ZZZY= -0.3840 XXYY= -974.2725 XXZZ= -858.4459 YYZZ= -450.6173 XXYZ= 3.0280 YYXZ= -2.3957 ZZXY= 8.8981 N-N= 1.612205388174D+03 E-N=-5.172255965253D+03 KE= 8.394892318203D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.340748 29.021856 2 O -19.255092 29.023559 3 O -14.545211 21.956277 4 O -14.497682 21.956245 5 O -10.469512 15.885645 6 O -10.418280 15.886276 7 O -10.372780 15.885520 8 O -10.369279 15.889468 9 O -10.356909 15.889801 10 O -10.344868 15.885676 11 O -10.343188 15.883336 12 O -10.333915 15.884609 13 O -10.324303 15.885147 14 O -10.316603 15.885066 15 O -10.311173 15.883427 16 O -10.307287 15.884829 17 O -10.303707 15.885028 18 O -10.292103 15.882440 19 O -10.279775 15.882428 20 O -1.244570 2.499718 21 O -1.167763 2.411565 22 O -1.127289 1.980641 23 O -1.075058 2.047610 24 O -0.970910 1.379354 25 O -0.938919 1.411110 26 O -0.908536 1.503197 27 O -0.884331 1.542105 28 O -0.882449 1.588927 29 O -0.860695 1.380288 30 O -0.839080 1.608394 31 O -0.808816 1.521460 32 O -0.779820 1.571947 33 O -0.758263 1.479548 34 O -0.749572 1.656488 35 O -0.737189 1.359586 36 O -0.734706 1.397580 37 O -0.714119 1.419207 38 O -0.679236 1.260415 39 O -0.656469 1.513763 40 O -0.650613 1.171953 41 O -0.633967 1.338563 42 O -0.625378 1.139967 43 O -0.614676 1.496517 44 O -0.587050 1.320667 45 O -0.581690 1.226324 46 O -0.577912 1.335491 47 O -0.576531 1.305047 48 O -0.570024 1.314031 49 O -0.557680 1.490516 50 O -0.550843 1.276630 51 O -0.548975 1.230954 52 O -0.543290 1.328352 53 O -0.539555 1.199666 54 O -0.532400 1.304130 55 O -0.528984 1.408395 56 O -0.520655 1.266854 57 O -0.510161 1.455484 58 O -0.503422 1.360906 59 O -0.497768 1.610661 60 O -0.496180 1.369656 61 O -0.488786 1.321031 62 O -0.485018 1.561502 63 O -0.474530 1.327244 64 O -0.471912 1.244730 65 O -0.468101 1.306118 66 O -0.464107 1.185724 67 O -0.458849 1.283414 68 O -0.456815 1.210168 69 O -0.452023 1.384553 70 O -0.449641 1.286809 71 O -0.419757 1.745233 72 O -0.390907 2.198299 73 O -0.374647 1.969494 74 V -0.157282 1.963292 75 V -0.116667 1.916020 76 V -0.053565 0.922386 77 V -0.041208 1.036374 78 V -0.032989 1.038131 79 V -0.025020 1.530612 80 V -0.023074 1.006663 81 V -0.016919 1.237774 82 V -0.012431 1.121287 83 V -0.006917 1.090214 84 V -0.001205 1.341662 85 V 0.007010 1.302117 86 V 0.013539 1.354151 87 V 0.018381 1.212694 88 V 0.026078 1.176602 89 V 0.028431 1.273001 90 V 0.034098 1.346418 91 V 0.038836 1.190308 92 V 0.041850 1.315692 93 V 0.049297 1.162913 94 V 0.051291 1.250142 95 V 0.055698 1.222916 96 V 0.061281 1.527812 97 V 0.067107 1.296142 98 V 0.070894 1.213516 99 V 0.072729 1.292592 100 V 0.078753 1.539936 101 V 0.080801 1.187678 102 V 0.089119 1.312373 103 V 0.092640 1.409351 104 V 0.096344 1.572596 105 V 0.103055 1.395035 106 V 0.108530 1.454103 107 V 0.113168 1.400110 108 V 0.118360 1.579549 109 V 0.120497 1.539601 110 V 0.123832 1.447872 111 V 0.129771 1.752260 112 V 0.143912 1.762998 113 V 0.147090 1.665543 114 V 0.154368 1.788596 115 V 0.166226 1.947919 116 V 0.173817 1.877902 117 V 0.186411 1.864275 118 V 0.193810 1.860131 119 V 0.197608 1.871948 120 V 0.238410 1.949563 121 V 0.300633 2.219844 122 V 0.306399 2.409100 123 V 0.343359 1.889418 124 V 0.364077 1.986774 125 V 0.366093 2.093418 126 V 0.375892 1.920374 127 V 0.380643 2.013385 128 V 0.388008 1.864863 129 V 0.394675 2.029622 130 V 0.406277 2.020066 131 V 0.415345 1.893476 132 V 0.422333 1.845031 133 V 0.426517 1.957473 134 V 0.433220 2.009730 135 V 0.440402 1.937698 136 V 0.445766 2.249752 137 V 0.451924 2.255798 138 V 0.463115 2.014526 139 V 0.467048 2.056454 140 V 0.476292 2.073333 141 V 0.485028 2.166845 142 V 0.492043 2.530560 143 V 0.501435 2.556204 144 V 0.510048 2.481088 145 V 0.511744 2.481581 146 V 0.516771 2.547090 147 V 0.525736 2.604548 148 V 0.531272 2.567404 149 V 0.548125 2.394057 150 V 0.550071 2.503357 151 V 0.555274 2.488839 152 V 0.569630 2.254036 153 V 0.579583 2.439062 154 V 0.593100 2.418431 155 V 0.595775 2.507292 156 V 0.613285 2.361534 157 V 0.619749 2.383785 158 V 0.636438 2.341125 159 V 0.648454 2.386541 160 V 0.655520 2.223721 161 V 0.669668 2.391160 162 V 0.688614 2.608111 163 V 0.694417 2.485519 164 V 0.704485 2.444447 165 V 0.712796 2.580294 166 V 0.720231 2.631613 167 V 0.721882 2.607850 168 V 0.723391 2.567184 169 V 0.733276 2.329467 170 V 0.734189 2.458102 171 V 0.739260 2.547585 172 V 0.752591 2.590267 173 V 0.753305 2.520551 174 V 0.764095 2.563502 175 V 0.769083 2.488173 176 V 0.777941 2.572251 177 V 0.783016 2.523486 178 V 0.786964 2.524755 179 V 0.788624 2.549166 180 V 0.793853 2.587189 181 V 0.798674 2.584901 182 V 0.807903 2.621669 183 V 0.809597 2.630020 184 V 0.813369 2.591934 185 V 0.823389 2.625227 186 V 0.829815 2.593312 187 V 0.838968 2.570049 188 V 0.846007 2.584494 189 V 0.846982 2.704843 190 V 0.863806 2.576682 191 V 0.866989 2.597322 192 V 0.879634 2.531534 193 V 0.887184 2.568262 194 V 0.892161 2.648008 195 V 0.899606 2.516066 196 V 0.910446 2.514583 197 V 0.922488 2.467518 198 V 0.928987 2.302312 199 V 0.937500 2.622492 200 V 0.948014 2.407933 201 V 0.956883 2.399520 202 V 0.969177 2.534446 203 V 1.017089 2.537170 204 V 1.032599 2.512848 205 V 1.038010 2.546431 206 V 1.073864 2.750186 207 V 1.097945 2.545736 208 V 1.116425 2.759153 209 V 1.154344 2.556514 210 V 1.156125 3.228482 211 V 1.167064 2.703790 212 V 1.208950 2.609985 213 V 1.229770 2.688396 214 V 1.239850 2.702648 215 V 1.270333 2.651221 216 V 1.300733 2.734393 217 V 1.307459 2.730828 218 V 1.315906 2.671413 219 V 1.345224 2.664613 220 V 1.363846 2.721704 221 V 1.382075 2.723064 222 V 1.389858 2.743231 223 V 1.432019 2.855569 224 V 1.454729 2.727673 225 V 1.466153 2.817034 226 V 1.478270 2.828660 227 V 1.495995 2.889219 228 V 1.514588 2.981657 229 V 1.537107 2.903014 230 V 1.550312 2.921114 231 V 1.557893 2.904482 232 V 1.575848 2.921994 233 V 1.583923 2.896719 234 V 1.584487 2.935169 235 V 1.602584 3.070416 236 V 1.617546 3.058042 237 V 1.645648 3.098225 238 V 1.649126 3.088937 239 V 1.664058 3.222665 240 V 1.675615 3.158638 241 V 1.685496 3.244833 242 V 1.692970 3.160773 243 V 1.698886 3.159346 244 V 1.717112 3.138337 245 V 1.724987 3.286348 246 V 1.736034 3.212226 247 V 1.738070 3.214855 248 V 1.751289 3.265650 249 V 1.759095 3.370264 250 V 1.770404 3.296216 251 V 1.789775 3.296016 252 V 1.804367 3.296586 253 V 1.813444 3.297017 254 V 1.825715 3.342317 255 V 1.830412 3.368749 256 V 1.836789 3.348170 257 V 1.850900 3.397426 258 V 1.853024 3.447599 259 V 1.860668 3.334529 260 V 1.863811 3.324724 261 V 1.876662 3.370497 262 V 1.883368 3.463122 263 V 1.900775 3.299476 264 V 1.908542 3.395690 265 V 1.916835 3.422649 266 V 1.920863 3.394407 267 V 1.935754 3.449948 268 V 1.946525 3.483469 269 V 1.968974 3.472934 270 V 1.978936 3.496639 271 V 1.997058 3.522700 272 V 2.016585 3.561039 273 V 2.035471 3.689552 274 V 2.060649 3.551765 275 V 2.069753 3.626514 276 V 2.082453 3.654378 277 V 2.111691 3.618390 278 V 2.122291 3.664736 279 V 2.131895 3.658277 280 V 2.156339 3.741655 281 V 2.180205 3.726926 282 V 2.180732 3.776604 283 V 2.195505 3.733858 284 V 2.210011 3.759323 285 V 2.227955 3.758496 286 V 2.239264 3.799139 287 V 2.244383 3.732560 288 V 2.251476 3.767480 289 V 2.261460 3.786962 290 V 2.279262 3.810611 291 V 2.301136 3.799669 292 V 2.310863 3.832640 293 V 2.328097 4.069659 294 V 2.339278 3.919287 295 V 2.359671 4.094808 296 V 2.380473 4.053232 297 V 2.396624 4.001118 298 V 2.413117 4.086185 299 V 2.423185 4.151271 300 V 2.434278 4.181365 301 V 2.465142 4.177929 302 V 2.475397 4.130245 303 V 2.502336 4.175547 304 V 2.517652 4.268576 305 V 2.536159 4.157505 306 V 2.561244 4.259322 307 V 2.569516 4.334136 308 V 2.589442 4.387310 309 V 2.614572 4.394136 310 V 2.639915 4.473994 311 V 2.648413 4.449300 312 V 2.654228 4.414324 313 V 2.661041 4.471780 314 V 2.697385 4.502059 315 V 2.744869 4.675429 316 V 2.846070 4.831304 317 V 2.921627 4.957807 318 V 2.951552 5.071730 319 V 3.025458 5.100887 320 V 3.065195 4.987026 321 V 3.861870 10.318110 322 V 3.890761 10.408894 323 V 3.998786 10.315401 324 V 4.006634 10.298022 325 V 4.047803 10.340771 326 V 4.063761 10.323210 327 V 4.068872 10.310275 328 V 4.083255 10.280656 329 V 4.150012 10.433580 330 V 4.207542 11.091879 331 V 4.239969 10.815507 332 V 4.285268 10.585033 333 V 4.316839 10.405452 334 V 4.361932 10.558954 335 V 4.422086 10.718196 336 V 4.449197 10.716290 337 V 4.485413 10.725161 338 V 4.519820 10.699099 339 V 4.566616 10.776976 Total kinetic energy from orbitals= 8.394892318204D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C15H27O2N2(+1) Storage needed: 351496 in NPA, 462832 in NBO ( 104846560 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.15049 2 C 1 S Val( 2S) 1.10102 -0.35605 3 C 1 S Ryd( 3S) 0.00035 1.17233 4 C 1 S Ryd( 4S) 0.00001 4.13908 5 C 1 px Val( 2p) 1.13261 -0.17300 6 C 1 px Ryd( 3p) 0.00160 0.51210 7 C 1 py Val( 2p) 1.24062 -0.18238 8 C 1 py Ryd( 3p) 0.00182 0.57957 9 C 1 pz Val( 2p) 1.19898 -0.17872 10 C 1 pz Ryd( 3p) 0.00159 0.54220 11 C 1 dxy Ryd( 3d) 0.00104 2.08684 12 C 1 dxz Ryd( 3d) 0.00059 2.01836 13 C 1 dyz Ryd( 3d) 0.00057 1.91462 14 C 1 dx2y2 Ryd( 3d) 0.00024 1.83949 15 C 1 dz2 Ryd( 3d) 0.00076 1.93504 16 C 2 S Cor( 1S) 1.99931 -10.16693 17 C 2 S Val( 2S) 1.03387 -0.35370 18 C 2 S Ryd( 3S) 0.00077 1.29444 19 C 2 S Ryd( 4S) 0.00002 4.18835 20 C 2 px Val( 2p) 1.10346 -0.19203 21 C 2 px Ryd( 3p) 0.00250 0.62327 22 C 2 py Val( 2p) 1.14632 -0.19579 23 C 2 py Ryd( 3p) 0.00268 0.65269 24 C 2 pz Val( 2p) 1.17769 -0.19433 25 C 2 pz Ryd( 3p) 0.00162 0.58701 26 C 2 dxy Ryd( 3d) 0.00110 2.13183 27 C 2 dxz Ryd( 3d) 0.00057 2.04698 28 C 2 dyz Ryd( 3d) 0.00045 1.91034 29 C 2 dx2y2 Ryd( 3d) 0.00034 1.90064 30 C 2 dz2 Ryd( 3d) 0.00106 2.02417 31 C 3 S Cor( 1S) 1.99920 -10.22252 32 C 3 S Val( 2S) 0.94902 -0.33987 33 C 3 S Ryd( 3S) 0.00199 1.40377 34 C 3 S Ryd( 4S) 0.00003 4.22692 35 C 3 px Val( 2p) 0.99565 -0.20628 36 C 3 px Ryd( 3p) 0.00419 0.72134 37 C 3 py Val( 2p) 0.88492 -0.18764 38 C 3 py Ryd( 3p) 0.00363 0.68747 39 C 3 pz Val( 2p) 1.20839 -0.22419 40 C 3 pz Ryd( 3p) 0.00585 0.81610 41 C 3 dxy Ryd( 3d) 0.00116 2.13780 42 C 3 dxz Ryd( 3d) 0.00071 2.01817 43 C 3 dyz Ryd( 3d) 0.00063 1.97235 44 C 3 dx2y2 Ryd( 3d) 0.00110 2.06358 45 C 3 dz2 Ryd( 3d) 0.00125 2.10575 46 C 4 S Cor( 1S) 1.99926 -10.18649 47 C 4 S Val( 2S) 1.04072 -0.37652 48 C 4 S Ryd( 3S) 0.00085 1.37623 49 C 4 S Ryd( 4S) 0.00002 4.14645 50 C 4 px Val( 2p) 1.02180 -0.21265 51 C 4 px Ryd( 3p) 0.00198 0.58042 52 C 4 py Val( 2p) 1.26176 -0.22538 53 C 4 py Ryd( 3p) 0.00464 0.82124 54 C 4 pz Val( 2p) 1.13779 -0.21611 55 C 4 pz Ryd( 3p) 0.00240 0.55522 56 C 4 dxy Ryd( 3d) 0.00032 1.82334 57 C 4 dxz Ryd( 3d) 0.00073 2.12584 58 C 4 dyz Ryd( 3d) 0.00114 2.13668 59 C 4 dx2y2 Ryd( 3d) 0.00088 2.11737 60 C 4 dz2 Ryd( 3d) 0.00029 1.83568 61 C 5 S Cor( 1S) 1.99915 -10.23329 62 C 5 S Val( 2S) 0.95433 -0.35563 63 C 5 S Ryd( 3S) 0.00197 1.40154 64 C 5 S Ryd( 4S) 0.00003 4.24284 65 C 5 px Val( 2p) 0.92561 -0.21274 66 C 5 px Ryd( 3p) 0.00303 0.69431 67 C 5 py Val( 2p) 1.00456 -0.22026 68 C 5 py Ryd( 3p) 0.00527 0.72542 69 C 5 pz Val( 2p) 1.16436 -0.23480 70 C 5 pz Ryd( 3p) 0.00417 0.77018 71 C 5 dxy Ryd( 3d) 0.00128 2.11999 72 C 5 dxz Ryd( 3d) 0.00093 2.12881 73 C 5 dyz Ryd( 3d) 0.00097 1.94089 74 C 5 dx2y2 Ryd( 3d) 0.00072 2.03898 75 C 5 dz2 Ryd( 3d) 0.00087 2.00197 76 C 6 S Cor( 1S) 1.99930 -10.17991 77 C 6 S Val( 2S) 1.03531 -0.36679 78 C 6 S Ryd( 3S) 0.00088 1.29382 79 C 6 S Ryd( 4S) 0.00002 4.17785 80 C 6 px Val( 2p) 1.18121 -0.20989 81 C 6 px Ryd( 3p) 0.00289 0.67681 82 C 6 py Val( 2p) 1.08188 -0.20267 83 C 6 py Ryd( 3p) 0.00175 0.51910 84 C 6 pz Val( 2p) 1.16489 -0.20864 85 C 6 pz Ryd( 3p) 0.00250 0.64872 86 C 6 dxy Ryd( 3d) 0.00088 2.03119 87 C 6 dxz Ryd( 3d) 0.00073 2.08852 88 C 6 dyz Ryd( 3d) 0.00058 1.89349 89 C 6 dx2y2 Ryd( 3d) 0.00047 1.95253 90 C 6 dz2 Ryd( 3d) 0.00086 2.00842 91 C 7 S Cor( 1S) 1.99946 -10.16289 92 C 7 S Val( 2S) 1.10174 -0.36890 93 C 7 S Ryd( 3S) 0.00036 1.16270 94 C 7 S Ryd( 4S) 0.00001 4.12729 95 C 7 px Val( 2p) 1.17171 -0.18772 96 C 7 px Ryd( 3p) 0.00147 0.51001 97 C 7 py Val( 2p) 1.26278 -0.19725 98 C 7 py Ryd( 3p) 0.00233 0.59228 99 C 7 pz Val( 2p) 1.14012 -0.18641 100 C 7 pz Ryd( 3p) 0.00133 0.48738 101 C 7 dxy Ryd( 3d) 0.00079 1.95028 102 C 7 dxz Ryd( 3d) 0.00068 2.08034 103 C 7 dyz Ryd( 3d) 0.00037 1.78636 104 C 7 dx2y2 Ryd( 3d) 0.00058 1.93791 105 C 7 dz2 Ryd( 3d) 0.00079 1.98145 106 H 8 S Val( 1S) 0.74066 -0.00286 107 H 8 S Ryd( 2S) 0.00061 0.54152 108 H 9 S Val( 1S) 0.75756 -0.01661 109 H 9 S Ryd( 2S) 0.00086 0.55916 110 H 10 S Val( 1S) 0.77630 -0.03173 111 H 10 S Ryd( 2S) 0.00085 0.59882 112 H 11 S Val( 1S) 0.75811 -0.03543 113 H 11 S Ryd( 2S) 0.00139 0.59460 114 H 12 S Val( 1S) 0.74072 -0.02660 115 H 12 S Ryd( 2S) 0.00121 0.58289 116 H 13 S Val( 1S) 0.72724 -0.02845 117 H 13 S Ryd( 2S) 0.00266 0.69549 118 N 14 S Cor( 1S) 1.99923 -14.36389 119 N 14 S Val( 2S) 1.20876 -0.67586 120 N 14 S Ryd( 3S) 0.00147 1.44362 121 N 14 S Ryd( 4S) 0.00005 3.77781 122 N 14 px Val( 2p) 1.39077 -0.40309 123 N 14 px Ryd( 3p) 0.00298 1.10737 124 N 14 py Val( 2p) 1.34902 -0.41748 125 N 14 py Ryd( 3p) 0.00205 1.06169 126 N 14 pz Val( 2p) 1.43738 -0.40556 127 N 14 pz Ryd( 3p) 0.00307 0.96642 128 N 14 dxy Ryd( 3d) 0.00071 2.18604 129 N 14 dxz Ryd( 3d) 0.00080 2.07827 130 N 14 dyz Ryd( 3d) 0.00078 2.13628 131 N 14 dx2y2 Ryd( 3d) 0.00090 2.19035 132 N 14 dz2 Ryd( 3d) 0.00056 1.91571 133 C 15 S Cor( 1S) 1.99911 -10.33905 134 C 15 S Val( 2S) 0.78367 -0.30580 135 C 15 S Ryd( 3S) 0.00324 0.92260 136 C 15 S Ryd( 4S) 0.00030 3.55148 137 C 15 px Val( 2p) 0.87501 -0.23190 138 C 15 px Ryd( 3p) 0.00447 0.64221 139 C 15 py Val( 2p) 0.81909 -0.17055 140 C 15 py Ryd( 3p) 0.00719 0.58256 141 C 15 pz Val( 2p) 0.75589 -0.23633 142 C 15 pz Ryd( 3p) 0.00531 0.53783 143 C 15 dxy Ryd( 3d) 0.00176 2.20397 144 C 15 dxz Ryd( 3d) 0.00112 2.20183 145 C 15 dyz Ryd( 3d) 0.00147 2.25719 146 C 15 dx2y2 Ryd( 3d) 0.00184 2.16867 147 C 15 dz2 Ryd( 3d) 0.00188 2.05526 148 C 16 S Cor( 1S) 1.99924 -10.20801 149 C 16 S Val( 2S) 1.06207 -0.40161 150 C 16 S Ryd( 3S) 0.00054 1.31099 151 C 16 S Ryd( 4S) 0.00002 4.13795 152 C 16 px Val( 2p) 1.10694 -0.23897 153 C 16 px Ryd( 3p) 0.00217 0.52790 154 C 16 py Val( 2p) 1.21674 -0.23639 155 C 16 py Ryd( 3p) 0.00322 0.58090 156 C 16 pz Val( 2p) 1.13185 -0.23428 157 C 16 pz Ryd( 3p) 0.00201 0.53557 158 C 16 dxy Ryd( 3d) 0.00048 1.95462 159 C 16 dxz Ryd( 3d) 0.00087 2.08561 160 C 16 dyz Ryd( 3d) 0.00056 1.96835 161 C 16 dx2y2 Ryd( 3d) 0.00085 2.05184 162 C 16 dz2 Ryd( 3d) 0.00068 1.87555 163 C 17 S Cor( 1S) 1.99935 -10.20183 164 C 17 S Val( 2S) 1.05152 -0.38972 165 C 17 S Ryd( 3S) 0.00046 1.29686 166 C 17 S Ryd( 4S) 0.00002 4.11330 167 C 17 px Val( 2p) 1.23944 -0.22667 168 C 17 px Ryd( 3p) 0.00458 0.68363 169 C 17 py Val( 2p) 1.02918 -0.21795 170 C 17 py Ryd( 3p) 0.00220 0.49765 171 C 17 pz Val( 2p) 1.14428 -0.21997 172 C 17 pz Ryd( 3p) 0.00194 0.50442 173 C 17 dxy Ryd( 3d) 0.00054 1.92508 174 C 17 dxz Ryd( 3d) 0.00062 1.89317 175 C 17 dyz Ryd( 3d) 0.00072 2.03600 176 C 17 dx2y2 Ryd( 3d) 0.00077 1.98518 177 C 17 dz2 Ryd( 3d) 0.00070 1.98327 178 C 18 S Cor( 1S) 1.99936 -10.24547 179 C 18 S Val( 2S) 1.03839 -0.39504 180 C 18 S Ryd( 3S) 0.00111 1.20911 181 C 18 S Ryd( 4S) 0.00002 4.12160 182 C 18 px Val( 2p) 0.99090 -0.22428 183 C 18 px Ryd( 3p) 0.00298 0.56728 184 C 18 py Val( 2p) 1.14244 -0.23806 185 C 18 py Ryd( 3p) 0.00186 0.51216 186 C 18 pz Val( 2p) 1.07030 -0.22864 187 C 18 pz Ryd( 3p) 0.00275 0.59501 188 C 18 dxy Ryd( 3d) 0.00105 2.10203 189 C 18 dxz Ryd( 3d) 0.00138 2.05158 190 C 18 dyz Ryd( 3d) 0.00094 1.98283 191 C 18 dx2y2 Ryd( 3d) 0.00068 1.90233 192 C 18 dz2 Ryd( 3d) 0.00074 1.87542 193 H 19 S Val( 1S) 0.74593 -0.04423 194 H 19 S Ryd( 2S) 0.00142 0.56467 195 H 20 S Val( 1S) 0.74144 -0.04364 196 H 20 S Ryd( 2S) 0.00091 0.51160 197 H 21 S Val( 1S) 0.72436 -0.01738 198 H 21 S Ryd( 2S) 0.00066 0.49496 199 H 22 S Val( 1S) 0.73963 -0.02998 200 H 22 S Ryd( 2S) 0.00112 0.51041 201 H 23 S Val( 1S) 0.71191 -0.04024 202 H 23 S Ryd( 2S) 0.00107 0.51296 203 H 24 S Val( 1S) 0.71097 -0.02560 204 H 24 S Ryd( 2S) 0.00091 0.49773 205 O 25 S Cor( 1S) 1.99970 -19.12008 206 O 25 S Val( 2S) 1.62591 -1.04891 207 O 25 S Ryd( 3S) 0.00036 1.77363 208 O 25 S Ryd( 4S) 0.00005 3.84174 209 O 25 px Val( 2p) 1.59035 -0.47925 210 O 25 px Ryd( 3p) 0.00081 1.33973 211 O 25 py Val( 2p) 1.76986 -0.48409 212 O 25 py Ryd( 3p) 0.00244 1.00050 213 O 25 pz Val( 2p) 1.64114 -0.47391 214 O 25 pz Ryd( 3p) 0.00116 0.97960 215 O 25 dxy Ryd( 3d) 0.00370 1.96686 216 O 25 dxz Ryd( 3d) 0.00118 1.93802 217 O 25 dyz Ryd( 3d) 0.00289 1.87230 218 O 25 dx2y2 Ryd( 3d) 0.00162 1.83020 219 O 25 dz2 Ryd( 3d) 0.00307 1.76168 220 H 26 S Val( 1S) 0.75162 -0.04798 221 H 26 S Ryd( 2S) 0.00109 0.56417 222 H 27 S Val( 1S) 0.74704 -0.03655 223 H 27 S Ryd( 2S) 0.00121 0.58192 224 H 28 S Val( 1S) 0.73777 -0.02657 225 H 28 S Ryd( 2S) 0.00239 0.61036 226 N 29 S Cor( 1S) 1.99926 -14.31951 227 N 29 S Val( 2S) 1.21368 -0.63720 228 N 29 S Ryd( 3S) 0.00149 1.46078 229 N 29 S Ryd( 4S) 0.00005 3.84363 230 N 29 px Val( 2p) 1.45455 -0.36533 231 N 29 px Ryd( 3p) 0.00361 1.04986 232 N 29 py Val( 2p) 1.34317 -0.36995 233 N 29 py Ryd( 3p) 0.00190 1.15332 234 N 29 pz Val( 2p) 1.41990 -0.36680 235 N 29 pz Ryd( 3p) 0.00255 1.02788 236 N 29 dxy Ryd( 3d) 0.00094 2.18167 237 N 29 dxz Ryd( 3d) 0.00051 2.18087 238 N 29 dyz Ryd( 3d) 0.00075 2.23344 239 N 29 dx2y2 Ryd( 3d) 0.00050 2.08826 240 N 29 dz2 Ryd( 3d) 0.00068 1.97233 241 C 30 S Cor( 1S) 1.99927 -10.28727 242 C 30 S Val( 2S) 0.78121 -0.25507 243 C 30 S Ryd( 3S) 0.00479 1.03320 244 C 30 S Ryd( 4S) 0.00039 3.53800 245 C 30 px Val( 2p) 0.79244 -0.17156 246 C 30 px Ryd( 3p) 0.00961 0.69066 247 C 30 py Val( 2p) 0.90610 -0.15456 248 C 30 py Ryd( 3p) 0.00545 0.70344 249 C 30 pz Val( 2p) 0.74749 -0.16452 250 C 30 pz Ryd( 3p) 0.00808 0.58715 251 C 30 dxy Ryd( 3d) 0.00221 2.25188 252 C 30 dxz Ryd( 3d) 0.00078 2.44475 253 C 30 dyz Ryd( 3d) 0.00172 2.14820 254 C 30 dx2y2 Ryd( 3d) 0.00116 2.17778 255 C 30 dz2 Ryd( 3d) 0.00238 2.15583 256 C 31 S Cor( 1S) 1.99923 -10.17638 257 C 31 S Val( 2S) 1.06409 -0.36992 258 C 31 S Ryd( 3S) 0.00060 1.34963 259 C 31 S Ryd( 4S) 0.00002 4.16921 260 C 31 px Val( 2p) 1.10566 -0.20377 261 C 31 px Ryd( 3p) 0.00211 0.56882 262 C 31 py Val( 2p) 1.14633 -0.20625 263 C 31 py Ryd( 3p) 0.00191 0.49328 264 C 31 pz Val( 2p) 1.21501 -0.20755 265 C 31 pz Ryd( 3p) 0.00292 0.68209 266 C 31 dxy Ryd( 3d) 0.00096 2.14329 267 C 31 dxz Ryd( 3d) 0.00069 2.06017 268 C 31 dyz Ryd( 3d) 0.00065 1.99318 269 C 31 dx2y2 Ryd( 3d) 0.00036 1.92705 270 C 31 dz2 Ryd( 3d) 0.00075 1.96192 271 C 32 S Cor( 1S) 1.99935 -10.17452 272 C 32 S Val( 2S) 1.04867 -0.36202 273 C 32 S Ryd( 3S) 0.00048 1.32129 274 C 32 S Ryd( 4S) 0.00002 4.14384 275 C 32 px Val( 2p) 1.14688 -0.19362 276 C 32 px Ryd( 3p) 0.00180 0.50326 277 C 32 py Val( 2p) 1.10701 -0.19476 278 C 32 py Ryd( 3p) 0.00315 0.60123 279 C 32 pz Val( 2p) 1.15836 -0.19693 280 C 32 pz Ryd( 3p) 0.00350 0.65857 281 C 32 dxy Ryd( 3d) 0.00060 1.95359 282 C 32 dxz Ryd( 3d) 0.00098 2.13706 283 C 32 dyz Ryd( 3d) 0.00093 2.07952 284 C 32 dx2y2 Ryd( 3d) 0.00061 1.99551 285 C 32 dz2 Ryd( 3d) 0.00026 1.79349 286 C 33 S Cor( 1S) 1.99935 -10.21645 287 C 33 S Val( 2S) 1.02942 -0.36283 288 C 33 S Ryd( 3S) 0.00109 1.22001 289 C 33 S Ryd( 4S) 0.00002 4.15521 290 C 33 px Val( 2p) 1.05026 -0.19818 291 C 33 px Ryd( 3p) 0.00221 0.60655 292 C 33 py Val( 2p) 1.09564 -0.21065 293 C 33 py Ryd( 3p) 0.00331 0.62249 294 C 33 pz Val( 2p) 1.06618 -0.19859 295 C 33 pz Ryd( 3p) 0.00186 0.51907 296 C 33 dxy Ryd( 3d) 0.00112 2.07959 297 C 33 dxz Ryd( 3d) 0.00128 2.09846 298 C 33 dyz Ryd( 3d) 0.00086 1.99867 299 C 33 dx2y2 Ryd( 3d) 0.00065 1.86828 300 C 33 dz2 Ryd( 3d) 0.00102 1.99174 301 H 34 S Val( 1S) 0.76553 -0.03547 302 H 34 S Ryd( 2S) 0.00168 0.52645 303 H 35 S Val( 1S) 0.74840 -0.01742 304 H 35 S Ryd( 2S) 0.00122 0.60485 305 H 36 S Val( 1S) 0.73470 -0.00114 306 H 36 S Ryd( 2S) 0.00077 0.51698 307 H 37 S Val( 1S) 0.74283 -0.00683 308 H 37 S Ryd( 2S) 0.00124 0.53684 309 H 38 S Val( 1S) 0.73302 -0.02817 310 H 38 S Ryd( 2S) 0.00124 0.53600 311 H 39 S Val( 1S) 0.71679 -0.00164 312 H 39 S Ryd( 2S) 0.00094 0.52415 313 O 40 S Cor( 1S) 1.99970 -19.01895 314 O 40 S Val( 2S) 1.67565 -0.99325 315 O 40 S Ryd( 3S) 0.00126 2.21809 316 O 40 S Ryd( 4S) 0.00013 3.18543 317 O 40 px Val( 2p) 1.56463 -0.40430 318 O 40 px Ryd( 3p) 0.00069 1.48437 319 O 40 py Val( 2p) 1.84746 -0.38563 320 O 40 py Ryd( 3p) 0.00180 1.14526 321 O 40 pz Val( 2p) 1.61988 -0.40078 322 O 40 pz Ryd( 3p) 0.00109 1.11042 323 O 40 dxy Ryd( 3d) 0.00122 1.86963 324 O 40 dxz Ryd( 3d) 0.00330 2.22472 325 O 40 dyz Ryd( 3d) 0.00208 1.78789 326 O 40 dx2y2 Ryd( 3d) 0.00130 1.92881 327 O 40 dz2 Ryd( 3d) 0.00289 1.78570 328 H 41 S Val( 1S) 0.75781 -0.02256 329 H 41 S Ryd( 2S) 0.00135 0.59623 330 H 42 S Val( 1S) 0.74662 -0.01845 331 H 42 S Ryd( 2S) 0.00118 0.57838 332 H 43 S Val( 1S) 0.74531 0.00522 333 H 43 S Ryd( 2S) 0.00063 0.55199 334 H 44 S Val( 1S) 0.77156 -0.01288 335 H 44 S Ryd( 2S) 0.00085 0.61913 336 H 45 S Val( 1S) 0.76108 -0.00801 337 H 45 S Ryd( 2S) 0.00090 0.56601 338 H 46 S Val( 1S) 0.45789 0.00101 339 H 46 S Ryd( 2S) 0.00415 0.74787 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.68129 1.99946 4.67323 0.00860 6.68129 C 2 -0.47176 1.99931 4.46133 0.01111 6.47176 C 3 -0.05771 1.99920 4.03798 0.02054 6.05771 C 4 -0.47457 1.99926 4.46205 0.01325 6.47457 C 5 -0.06726 1.99915 4.04886 0.01924 6.06726 C 6 -0.47416 1.99930 4.46328 0.01157 6.47416 C 7 -0.68451 1.99946 4.67635 0.00870 6.68451 H 8 0.25874 0.00000 0.74066 0.00061 0.74126 H 9 0.24157 0.00000 0.75756 0.00086 0.75843 H 10 0.22285 0.00000 0.77630 0.00085 0.77715 H 11 0.24050 0.00000 0.75811 0.00139 0.75950 H 12 0.25807 0.00000 0.74072 0.00121 0.74193 H 13 0.27010 0.00000 0.72724 0.00266 0.72990 N 14 -0.39853 1.99923 5.38594 0.01336 7.39853 C 15 0.73867 1.99911 3.23365 0.02857 5.26133 C 16 -0.52825 1.99924 4.51760 0.01141 6.52825 C 17 -0.47633 1.99935 4.46442 0.01255 6.47633 C 18 -0.25489 1.99936 4.24202 0.01351 6.25489 H 19 0.25266 0.00000 0.74593 0.00142 0.74734 H 20 0.25765 0.00000 0.74144 0.00091 0.74235 H 21 0.27498 0.00000 0.72436 0.00066 0.72502 H 22 0.25925 0.00000 0.73963 0.00112 0.74075 H 23 0.28702 0.00000 0.71191 0.00107 0.71298 H 24 0.28811 0.00000 0.71097 0.00091 0.71189 O 25 -0.64424 1.99970 6.62726 0.01728 8.64424 H 26 0.24729 0.00000 0.75162 0.00109 0.75271 H 27 0.25176 0.00000 0.74704 0.00121 0.74824 H 28 0.25983 0.00000 0.73777 0.00239 0.74017 N 29 -0.44354 1.99926 5.43129 0.01299 7.44354 C 30 0.73692 1.99927 3.22724 0.03658 5.26308 C 31 -0.54130 1.99923 4.53110 0.01097 6.54130 C 32 -0.47260 1.99935 4.46093 0.01232 6.47260 C 33 -0.25428 1.99935 4.24151 0.01342 6.25428 H 34 0.23280 0.00000 0.76553 0.00168 0.76720 H 35 0.25038 0.00000 0.74840 0.00122 0.74962 H 36 0.26453 0.00000 0.73470 0.00077 0.73547 H 37 0.25593 0.00000 0.74283 0.00124 0.74407 H 38 0.26574 0.00000 0.73302 0.00124 0.73426 H 39 0.28226 0.00000 0.71679 0.00094 0.71774 O 40 -0.72308 1.99970 6.70762 0.01576 8.72308 H 41 0.24085 0.00000 0.75781 0.00135 0.75915 H 42 0.25220 0.00000 0.74662 0.00118 0.74780 H 43 0.25406 0.00000 0.74531 0.00063 0.74594 H 44 0.22758 0.00000 0.77156 0.00085 0.77242 H 45 0.23802 0.00000 0.76108 0.00090 0.76198 H 46 0.53796 0.00000 0.45789 0.00415 0.46204 ======================================================================= * Total * 1.00000 37.98729 107.68645 0.32625 146.00000 Natural Population -------------------------------------------------------- Core 37.98729 ( 99.9666% of 38) Valence 107.68645 ( 99.7097% of 108) Natural Minimal Basis 145.67375 ( 99.7765% of 146) Natural Rydberg Basis 0.32625 ( 0.2235% of 146) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.57)3p( 0.01) C 2 [core]2S( 1.03)2p( 3.43)3p( 0.01) C 3 [core]2S( 0.95)2p( 3.09)3p( 0.01) C 4 [core]2S( 1.04)2p( 3.42)3p( 0.01) C 5 [core]2S( 0.95)2p( 3.09)3p( 0.01) C 6 [core]2S( 1.04)2p( 3.43)3p( 0.01) C 7 [core]2S( 1.10)2p( 3.57)3p( 0.01) H 8 1S( 0.74) H 9 1S( 0.76) H 10 1S( 0.78) H 11 1S( 0.76) H 12 1S( 0.74) H 13 1S( 0.73) N 14 [core]2S( 1.21)2p( 4.18)3p( 0.01) C 15 [core]2S( 0.78)2p( 2.45)3p( 0.02)3d( 0.01) C 16 [core]2S( 1.06)2p( 3.46)3p( 0.01) C 17 [core]2S( 1.05)2p( 3.41)3p( 0.01) C 18 [core]2S( 1.04)2p( 3.20)3p( 0.01) H 19 1S( 0.75) H 20 1S( 0.74) H 21 1S( 0.72) H 22 1S( 0.74) H 23 1S( 0.71) H 24 1S( 0.71) O 25 [core]2S( 1.63)2p( 5.00)3d( 0.01) H 26 1S( 0.75) H 27 1S( 0.75) H 28 1S( 0.74) N 29 [core]2S( 1.21)2p( 4.22)3p( 0.01) C 30 [core]2S( 0.78)2p( 2.45)3p( 0.02)3d( 0.01) C 31 [core]2S( 1.06)2p( 3.47)3p( 0.01) C 32 [core]2S( 1.05)2p( 3.41)3p( 0.01) C 33 [core]2S( 1.03)2p( 3.21)3p( 0.01) H 34 1S( 0.77) H 35 1S( 0.75) H 36 1S( 0.73) H 37 1S( 0.74) H 38 1S( 0.73) H 39 1S( 0.72) O 40 [core]2S( 1.68)2p( 5.03)3d( 0.01) H 41 1S( 0.76) H 42 1S( 0.75) H 43 1S( 0.75) H 44 1S( 0.77) H 45 1S( 0.76) H 46 1S( 0.46) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 143.80400 2.19600 19 50 0 4 4 4 0.29 2(2) 1.90 143.80169 2.19831 19 50 0 4 4 4 0.28 3(3) 1.90 143.65426 2.34574 19 50 0 4 4 4 0.42 4(4) 1.90 143.80169 2.19831 19 50 0 4 4 4 0.28 5(5) 1.90 143.65426 2.34574 19 50 0 4 4 4 0.42 6(6) 1.90 143.80169 2.19831 19 50 0 4 4 4 0.28 7(7) 1.90 143.65426 2.34574 19 50 0 4 4 4 0.42 8(8) 1.90 143.80169 2.19831 19 50 0 4 4 4 0.28 9(9) 1.90 143.65426 2.34574 19 50 0 4 4 4 0.42 10(1) 1.80 144.12374 1.87626 19 49 0 5 2 3 0.29 11(2) 1.80 144.09914 1.90086 19 49 0 5 2 3 0.46 12(3) 1.80 144.12374 1.87626 19 49 0 5 2 3 0.29 13(1) 1.70 144.12833 1.87167 19 49 0 5 1 3 0.29 14(2) 1.70 144.10373 1.89627 19 49 0 5 1 3 0.46 15(3) 1.70 144.12833 1.87167 19 49 0 5 1 3 0.29 16(1) 1.60 143.77978 2.22022 19 48 0 6 0 3 0.54 17(2) 1.60 143.77978 2.22022 19 48 0 6 0 3 0.54 18(1) 1.50 142.99401 3.00599 19 46 0 8 0 3 0.54 19(2) 1.50 142.99401 3.00599 19 46 0 8 0 3 0.54 20(1) 1.70 144.12833 1.87167 19 49 0 5 1 3 0.29 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 37.98729 ( 99.967% of 38) Valence Lewis 106.14105 ( 98.279% of 108) ================== ============================ Total Lewis 144.12833 ( 98.718% of 146) ----------------------------------------------------- Valence non-Lewis 1.64842 ( 1.129% of 146) Rydberg non-Lewis 0.22324 ( 0.153% of 146) ================== ============================ Total non-Lewis 1.87167 ( 1.282% of 146) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98939) BD ( 1) C 1 - C 2 ( 48.56%) 0.6968* C 1 s( 27.58%)p 2.62( 72.38%)d 0.00( 0.04%) 0.0003 0.5250 -0.0116 0.0018 0.6853 0.0054 -0.2089 0.0068 -0.4586 -0.0131 -0.0075 -0.0150 0.0049 0.0102 -0.0016 ( 51.44%) 0.7172* C 2 s( 27.70%)p 2.61( 72.27%)d 0.00( 0.04%) 0.0001 0.5261 -0.0119 0.0009 -0.6904 -0.0098 0.1733 0.0164 0.4644 -0.0062 -0.0044 -0.0152 0.0038 0.0097 -0.0004 2. (1.98793) BD ( 1) C 1 - H 43 ( 62.64%) 0.7914* C 1 s( 24.31%)p 3.11( 75.63%)d 0.00( 0.06%) 0.0000 -0.4931 -0.0012 0.0006 0.4553 0.0049 -0.6230 0.0047 0.4007 -0.0130 0.0154 -0.0107 0.0144 0.0053 0.0041 ( 37.36%) 0.6113* H 43 s(100.00%) -1.0000 -0.0001 3. (1.98998) BD ( 1) C 1 - H 44 ( 61.45%) 0.7839* C 1 s( 24.14%)p 3.14( 75.80%)d 0.00( 0.06%) -0.0000 -0.4913 -0.0037 0.0004 0.5140 0.0133 0.6938 -0.0126 -0.1098 -0.0092 -0.0203 0.0032 0.0045 0.0067 0.0121 ( 38.55%) 0.6208* H 44 s(100.00%) -1.0000 -0.0006 4. (1.98987) BD ( 1) C 1 - H 45 ( 61.96%) 0.7872* C 1 s( 23.95%)p 3.17( 75.98%)d 0.00( 0.06%) -0.0000 0.4894 0.0045 -0.0005 0.2401 -0.0178 0.2930 0.0047 0.7848 0.0009 0.0041 0.0113 0.0126 -0.0005 0.0180 ( 38.04%) 0.6167* H 45 s(100.00%) 1.0000 0.0009 5. (1.98056) BD ( 1) C 2 - C 3 ( 48.08%) 0.6934* C 2 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0003 0.5128 -0.0083 0.0013 0.4753 0.0115 -0.6189 0.0007 0.3569 0.0011 -0.0156 0.0090 -0.0106 -0.0043 -0.0066 ( 51.92%) 0.7206* C 3 s( 28.80%)p 2.47( 71.16%)d 0.00( 0.04%) 0.0001 0.5366 -0.0054 0.0009 -0.5037 0.0099 0.5613 0.0041 -0.3777 0.0092 -0.0142 0.0102 -0.0083 -0.0000 -0.0031 6. (1.98087) BD ( 1) C 2 - H 41 ( 62.20%) 0.7887* C 2 s( 23.20%)p 3.31( 76.74%)d 0.00( 0.07%) 0.0001 -0.4815 -0.0088 0.0008 0.2370 -0.0018 0.2480 -0.0223 0.8057 0.0017 -0.0034 -0.0095 -0.0124 0.0015 -0.0205 ( 37.80%) 0.6148* H 41 s(100.00%) -1.0000 -0.0024 7. (1.97528) BD ( 1) C 2 - H 42 ( 62.54%) 0.7908* C 2 s( 22.79%)p 3.39( 77.15%)d 0.00( 0.07%) -0.0001 0.4773 0.0078 -0.0009 0.4902 -0.0166 0.7238 -0.0028 -0.0821 -0.0135 0.0216 -0.0018 -0.0034 -0.0061 -0.0124 ( 37.46%) 0.6120* H 42 s(100.00%) 1.0000 0.0015 8. (1.97452) BD ( 1) C 3 - C 4 ( 49.80%) 0.7057* C 3 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.05%) 0.0001 0.5186 -0.0039 0.0007 0.7490 -0.0045 -0.0932 0.0075 -0.4009 -0.0029 -0.0049 -0.0142 0.0030 0.0145 -0.0038 ( 50.20%) 0.7085* C 4 s( 26.66%)p 2.75( 73.30%)d 0.00( 0.04%) 0.0002 0.5163 -0.0069 0.0012 -0.7595 -0.0045 0.0766 0.0001 0.3875 -0.0102 -0.0020 -0.0147 0.0016 0.0133 -0.0039 9. (1.97223) BD ( 1) C 3 - H 28 ( 63.27%) 0.7954* C 3 s( 23.39%)p 3.27( 76.54%)d 0.00( 0.07%) -0.0002 0.4832 0.0205 -0.0013 0.1398 -0.0125 0.2252 0.0014 0.8335 -0.0144 0.0011 0.0067 0.0095 -0.0003 0.0239 ( 36.73%) 0.6061* H 28 s(100.00%) 1.0000 0.0050 10. (1.98387) BD ( 1) C 3 - N 29 ( 36.67%) 0.6056* C 3 s( 21.00%)p 3.75( 78.86%)d 0.01( 0.14%) 0.0000 0.4575 -0.0264 0.0000 -0.4055 -0.0252 -0.7891 -0.0205 0.0169 0.0075 0.0265 -0.0014 -0.0030 -0.0188 -0.0183 ( 63.33%) 0.7958* N 29 s( 33.55%)p 1.98( 66.42%)d 0.00( 0.03%) -0.0001 0.5792 0.0006 0.0002 0.3343 -0.0118 0.7414 -0.0070 -0.0514 -0.0017 0.0129 0.0024 -0.0041 -0.0048 -0.0067 11. (1.97455) BD ( 1) C 4 - C 5 ( 48.92%) 0.6994* C 4 s( 26.35%)p 2.79( 73.61%)d 0.00( 0.05%) 0.0003 0.5132 -0.0097 0.0016 0.6400 0.0107 -0.0012 -0.0052 0.5712 -0.0038 -0.0004 0.0187 -0.0003 0.0101 0.0021 ( 51.08%) 0.7147* C 5 s( 27.36%)p 2.65( 72.60%)d 0.00( 0.04%) 0.0001 0.5230 -0.0037 0.0008 -0.6094 0.0036 -0.0112 -0.0066 -0.5954 0.0026 0.0026 0.0175 0.0015 0.0085 0.0065 12. (1.98215) BD ( 1) C 4 - H 26 ( 62.33%) 0.7895* C 4 s( 23.25%)p 3.30( 76.69%)d 0.00( 0.06%) 0.0001 -0.4821 -0.0059 0.0011 -0.0196 -0.0008 0.7469 -0.0146 0.4563 0.0181 0.0011 0.0009 -0.0190 0.0160 0.0025 ( 37.67%) 0.6137* H 26 s(100.00%) -1.0000 -0.0010 13. (1.98325) BD ( 1) C 4 - H 27 ( 62.69%) 0.7918* C 4 s( 23.71%)p 3.21( 76.22%)d 0.00( 0.06%) -0.0002 0.4869 0.0059 -0.0011 0.1114 -0.0019 0.6595 -0.0175 -0.5607 -0.0136 0.0048 -0.0042 -0.0205 -0.0121 0.0038 ( 37.31%) 0.6108* H 27 s(100.00%) 1.0000 0.0021 14. (1.97687) BD ( 1) C 5 - C 6 ( 52.00%) 0.7211* C 5 s( 28.50%)p 2.51( 71.46%)d 0.00( 0.04%) 0.0001 0.5338 -0.0041 0.0011 0.3241 -0.0064 0.7710 -0.0018 0.1227 0.0074 0.0142 0.0013 0.0043 -0.0093 -0.0087 ( 48.00%) 0.6928* C 6 s( 26.08%)p 2.83( 73.87%)d 0.00( 0.05%) 0.0003 0.5106 -0.0072 0.0016 -0.2652 -0.0106 -0.8022 -0.0024 -0.1574 -0.0020 0.0111 0.0019 0.0081 -0.0142 -0.0100 15. (1.97076) BD ( 1) C 5 - H 13 ( 63.99%) 0.7999* C 5 s( 24.51%)p 3.08( 75.42%)d 0.00( 0.07%) -0.0002 0.4947 0.0188 -0.0014 -0.2965 0.0053 -0.3358 0.0150 0.7438 -0.0103 0.0054 -0.0116 -0.0172 -0.0028 0.0151 ( 36.01%) 0.6001* H 13 s(100.00%) 1.0000 0.0068 16. (1.98333) BD ( 1) C 5 - N 14 ( 35.12%) 0.5926* C 5 s( 19.73%)p 4.06( 80.12%)d 0.01( 0.15%) -0.0000 -0.4433 0.0282 0.0001 -0.6586 -0.0211 0.5397 0.0168 0.2747 0.0053 0.0305 0.0143 -0.0111 -0.0045 0.0148 ( 64.88%) 0.8055* N 14 s( 34.22%)p 1.92( 65.76%)d 0.00( 0.02%) 0.0001 -0.5850 -0.0050 0.0002 0.5979 -0.0141 -0.5075 0.0058 -0.2055 0.0072 0.0101 0.0086 -0.0012 -0.0016 0.0053 17. (1.98977) BD ( 1) C 6 - C 7 ( 51.46%) 0.7174* C 6 s( 27.85%)p 2.59( 72.12%)d 0.00( 0.04%) -0.0001 -0.5276 0.0130 -0.0009 -0.5456 -0.0046 -0.0277 -0.0182 -0.6499 -0.0059 0.0007 -0.0159 -0.0002 -0.0068 -0.0076 ( 48.54%) 0.6967* C 7 s( 27.59%)p 2.62( 72.37%)d 0.00( 0.04%) -0.0002 -0.5252 0.0118 -0.0018 0.5348 0.0064 0.0580 -0.0118 0.6588 0.0093 -0.0020 -0.0172 -0.0026 -0.0066 -0.0083 18. (1.98091) BD ( 1) C 6 - H 11 ( 62.18%) 0.7885* C 6 s( 23.21%)p 3.31( 76.72%)d 0.00( 0.07%) -0.0001 0.4817 0.0088 -0.0009 0.3768 -0.0082 0.3232 0.0184 -0.7213 0.0106 0.0056 -0.0156 -0.0132 0.0006 0.0151 ( 37.82%) 0.6150* H 11 s(100.00%) 1.0000 0.0024 19. (1.97228) BD ( 1) C 6 - H 12 ( 62.79%) 0.7924* C 6 s( 22.85%)p 3.37( 77.08%)d 0.00( 0.07%) 0.0001 -0.4780 -0.0076 0.0012 0.6992 -0.0174 -0.4999 -0.0097 -0.1777 0.0076 0.0193 0.0070 -0.0038 -0.0091 0.0121 ( 37.21%) 0.6100* H 12 s(100.00%) -1.0000 -0.0017 20. (1.98768) BD ( 1) C 7 - H 8 ( 62.86%) 0.7929* C 7 s( 24.42%)p 3.09( 75.52%)d 0.00( 0.06%) -0.0000 0.4941 0.0011 -0.0006 0.2378 0.0049 0.8260 -0.0111 0.1275 0.0094 0.0109 0.0012 0.0052 -0.0176 -0.0118 ( 37.14%) 0.6094* H 8 s(100.00%) 1.0000 0.0001 21. (1.99002) BD ( 1) C 7 - H 9 ( 62.14%) 0.7883* C 7 s( 24.09%)p 3.15( 75.85%)d 0.00( 0.06%) -0.0000 0.4908 0.0048 -0.0005 -0.3801 0.0148 -0.2960 0.0084 0.7253 0.0082 0.0068 -0.0158 -0.0126 0.0015 0.0128 ( 37.86%) 0.6153* H 9 s(100.00%) 1.0000 0.0008 22. (1.99029) BD ( 1) C 7 - H 10 ( 61.22%) 0.7824* C 7 s( 23.89%)p 3.18( 76.05%)d 0.00( 0.06%) 0.0000 0.4887 0.0037 -0.0004 0.7154 0.0087 -0.4751 0.0084 -0.1498 0.0174 -0.0197 -0.0064 0.0045 0.0078 -0.0114 ( 38.78%) 0.6227* H 10 s(100.00%) 1.0000 0.0007 23. (1.98908) BD ( 1) N 14 - C 15 ( 62.70%) 0.7919* N 14 s( 35.44%)p 1.82( 64.52%)d 0.00( 0.04%) -0.0001 0.5953 -0.0098 0.0019 0.0445 -0.0051 -0.7493 -0.0116 0.2856 0.0092 -0.0036 -0.0007 -0.0118 -0.0144 -0.0063 ( 37.30%) 0.6107* C 15 s( 33.62%)p 1.97( 66.27%)d 0.00( 0.11%) -0.0000 0.5796 -0.0147 -0.0011 -0.2138 -0.0113 0.7362 0.0248 -0.2726 -0.0029 -0.0122 0.0079 -0.0163 -0.0234 -0.0101 24. (1.95958) BD ( 2) N 14 - C 15 ( 73.91%) 0.8597* N 14 s( 0.03%)p99.99( 99.91%)d 2.15( 0.06%) -0.0000 0.0167 -0.0017 0.0001 0.5607 0.0034 0.3349 0.0003 0.7567 0.0035 -0.0108 0.0087 -0.0146 0.0107 0.0092 ( 26.09%) 0.5108* C 15 s( 0.04%)p99.99( 99.64%)d 7.82( 0.32%) 0.0000 0.0182 -0.0087 -0.0024 0.5164 -0.0057 0.4124 0.0035 0.7481 -0.0012 0.0267 -0.0166 0.0298 -0.0248 -0.0272 25. (1.97936) BD ( 1) N 14 - C 18 ( 64.48%) 0.8030* N 14 s( 30.28%)p 2.30( 69.70%)d 0.00( 0.03%) -0.0004 0.5502 0.0005 -0.0009 0.5705 -0.0129 0.2611 0.0143 -0.5504 0.0021 -0.0002 -0.0150 -0.0042 0.0062 -0.0009 ( 35.52%) 0.5960* C 18 s( 20.18%)p 3.95( 79.66%)d 0.01( 0.15%) 0.0001 0.4487 -0.0221 0.0008 -0.6488 -0.0292 -0.2019 0.0005 0.5776 0.0186 0.0119 -0.0316 -0.0108 0.0156 0.0050 26. (1.97468) BD ( 1) C 15 - C 16 ( 51.06%) 0.7145* C 15 s( 36.24%)p 1.76( 63.73%)d 0.00( 0.04%) -0.0005 0.6014 0.0265 -0.0005 0.6528 -0.0355 -0.3781 -0.0098 -0.2565 0.0312 -0.0112 -0.0082 0.0073 0.0109 -0.0044 ( 48.94%) 0.6996* C 16 s( 23.97%)p 3.17( 75.97%)d 0.00( 0.07%) 0.0003 0.4895 -0.0048 0.0015 -0.7434 -0.0125 0.3183 -0.0117 0.3242 0.0166 -0.0161 -0.0119 0.0069 0.0123 -0.0080 27. (1.99467) BD ( 1) C 15 - O 25 ( 33.57%) 0.5794* C 15 s( 30.01%)p 2.33( 69.86%)d 0.00( 0.13%) -0.0002 0.5470 -0.0307 -0.0001 -0.5086 -0.0142 -0.3758 -0.0336 0.5446 0.0267 0.0197 -0.0228 -0.0173 0.0059 0.0062 ( 66.43%) 0.8151* O 25 s( 37.15%)p 1.68( 62.59%)d 0.01( 0.25%) -0.0000 0.6095 -0.0046 -0.0020 0.4482 0.0057 0.4212 0.0070 -0.4976 -0.0067 0.0251 -0.0259 -0.0343 -0.0064 0.0055 28. (1.97711) BD ( 1) C 16 - C 17 ( 50.88%) 0.7133* C 16 s( 26.66%)p 2.75( 73.30%)d 0.00( 0.04%) -0.0000 0.5163 -0.0085 0.0011 0.2366 0.0139 0.4566 -0.0145 -0.6841 -0.0121 0.0020 -0.0022 -0.0180 -0.0072 0.0057 ( 49.12%) 0.7009* C 17 s( 25.39%)p 2.94( 74.56%)d 0.00( 0.05%) 0.0002 0.5039 -0.0042 0.0013 -0.1474 0.0197 -0.5252 -0.0207 0.6687 -0.0011 0.0046 -0.0088 -0.0157 -0.0034 0.0114 29. (1.95891) BD ( 1) C 16 - H 23 ( 64.06%) 0.8004* C 16 s( 23.79%)p 3.20( 76.15%)d 0.00( 0.06%) -0.0002 0.4877 0.0070 -0.0009 0.6137 0.0016 0.0550 -0.0226 0.6175 -0.0090 0.0027 0.0198 0.0056 0.0064 0.0110 ( 35.94%) 0.5995* H 23 s(100.00%) 1.0000 0.0021 30. (1.97362) BD ( 1) C 16 - H 24 ( 64.29%) 0.8018* C 16 s( 25.54%)p 2.91( 74.41%)d 0.00( 0.05%) 0.0001 -0.5053 -0.0024 0.0010 0.1145 -0.0177 0.8282 -0.0062 0.2111 -0.0095 -0.0086 -0.0026 -0.0067 0.0164 0.0117 ( 35.71%) 0.5976* H 24 s(100.00%) -1.0000 -0.0016 31. (1.98413) BD ( 1) C 17 - C 18 ( 48.85%) 0.6989* C 17 s( 24.98%)p 3.00( 74.97%)d 0.00( 0.05%) 0.0002 0.4997 -0.0081 0.0011 -0.3861 0.0086 0.7622 0.0205 0.1376 -0.0151 -0.0167 -0.0055 0.0085 -0.0084 -0.0089 ( 51.15%) 0.7152* C 18 s( 28.00%)p 2.57( 71.96%)d 0.00( 0.04%) 0.0001 0.5291 -0.0068 0.0013 0.4203 0.0047 -0.7125 0.0114 -0.1866 -0.0168 -0.0133 -0.0004 0.0040 -0.0126 -0.0098 32. (1.98298) BD ( 1) C 17 - H 21 ( 63.73%) 0.7983* C 17 s( 25.41%)p 2.93( 74.53%)d 0.00( 0.06%) -0.0000 0.5041 0.0016 -0.0008 0.8491 -0.0118 0.1180 -0.0101 -0.0998 -0.0139 0.0066 -0.0039 -0.0005 0.0192 -0.0115 ( 36.27%) 0.6023* H 21 s(100.00%) 1.0000 0.0009 33. (1.98387) BD ( 1) C 17 - H 22 ( 63.04%) 0.7940* C 17 s( 24.15%)p 3.14( 75.79%)d 0.00( 0.06%) 0.0001 -0.4914 -0.0080 0.0010 0.3266 -0.0262 0.3571 -0.0020 0.7232 0.0036 -0.0078 -0.0150 -0.0139 -0.0010 -0.0117 ( 36.96%) 0.6080* H 22 s(100.00%) -1.0000 -0.0016 34. (1.98206) BD ( 1) C 18 - H 19 ( 62.91%) 0.7932* C 18 s( 25.78%)p 2.88( 74.15%)d 0.00( 0.07%) -0.0001 0.5077 0.0095 -0.0007 0.5103 -0.0013 0.5782 0.0028 0.3826 -0.0213 0.0164 0.0127 0.0146 -0.0037 -0.0031 ( 37.09%) 0.6090* H 19 s(100.00%) 1.0000 0.0033 35. (1.98407) BD ( 1) C 18 - H 20 ( 63.03%) 0.7939* C 18 s( 26.08%)p 2.83( 73.86%)d 0.00( 0.07%) 0.0001 -0.5106 -0.0061 0.0008 0.3731 -0.0190 -0.3410 -0.0035 0.6948 -0.0052 0.0087 -0.0170 0.0139 -0.0017 -0.0095 ( 36.97%) 0.6080* H 20 s(100.00%) -1.0000 -0.0020 36. (1.97510) BD ( 1) O 25 - H 46 ( 81.27%) 0.9015* O 25 s( 27.88%)p 2.58( 71.94%)d 0.01( 0.18%) 0.0002 -0.5280 -0.0010 -0.0025 0.7970 0.0016 -0.2528 0.0216 -0.1404 -0.0139 0.0371 -0.0003 0.0038 -0.0082 0.0184 ( 18.73%) 0.4328* H 46 s(100.00%) -0.9993 -0.0383 37. (1.98734) BD ( 1) N 29 - C 30 ( 63.36%) 0.7960* N 29 s( 34.83%)p 1.87( 65.13%)d 0.00( 0.04%) -0.0001 0.5902 -0.0040 0.0014 0.2732 0.0033 -0.5477 -0.0026 0.5258 0.0130 -0.0077 0.0091 -0.0136 -0.0067 -0.0010 ( 36.64%) 0.6053* C 30 s( 31.70%)p 2.15( 68.17%)d 0.00( 0.13%) -0.0001 0.5629 -0.0117 -0.0034 -0.2112 -0.0034 0.6359 0.0265 -0.4816 -0.0066 -0.0158 0.0072 -0.0279 -0.0134 0.0025 38. (1.98301) BD ( 1) N 29 - C 33 ( 63.65%) 0.7978* N 29 s( 31.50%)p 2.17( 68.47%)d 0.00( 0.03%) -0.0003 0.5613 -0.0020 -0.0005 -0.5997 0.0028 -0.2050 0.0160 -0.5317 -0.0057 0.0088 0.0134 0.0056 -0.0010 0.0027 ( 36.35%) 0.6029* C 33 s( 20.87%)p 3.78( 78.98%)d 0.01( 0.15%) 0.0001 0.4563 -0.0224 0.0008 0.5967 0.0173 0.3436 0.0238 0.5607 0.0186 0.0165 0.0285 0.0159 0.0100 0.0054 39. (1.98003) BD ( 1) C 30 - C 31 ( 49.76%) 0.7054* C 30 s( 36.39%)p 1.75( 63.57%)d 0.00( 0.05%) -0.0003 0.6025 0.0299 0.0011 -0.3849 0.0310 -0.6956 0.0094 -0.0471 0.0220 0.0162 -0.0004 0.0087 -0.0052 -0.0096 ( 50.24%) 0.7088* C 31 s( 24.26%)p 3.12( 75.68%)d 0.00( 0.06%) 0.0002 0.4926 -0.0007 0.0013 0.4707 0.0138 0.7147 -0.0054 0.1546 0.0177 0.0185 0.0018 0.0049 -0.0096 -0.0122 40. (1.99493) BD ( 1) C 30 - O 40 ( 34.22%) 0.5850* C 30 s( 31.49%)p 2.17( 68.40%)d 0.00( 0.11%) 0.0002 -0.5599 0.0369 0.0010 -0.6843 -0.0333 -0.0768 0.0013 -0.4549 -0.0425 -0.0047 -0.0245 -0.0070 -0.0206 -0.0008 ( 65.78%) 0.8110* O 40 s( 40.56%)p 1.46( 59.15%)d 0.01( 0.28%) -0.0000 -0.6367 0.0153 0.0037 0.5155 0.0063 0.1178 0.0026 0.5584 0.0088 -0.0074 -0.0443 -0.0096 -0.0227 -0.0146 41. (1.95682) BD ( 2) C 30 - O 40 ( 23.27%) 0.4824* C 30 s( 0.36%)p99.99( 99.40%)d 0.66( 0.24%) 0.0005 0.0569 -0.0188 -0.0014 -0.5796 0.0448 0.3206 -0.0043 0.7438 -0.0080 0.0085 0.0100 0.0173 -0.0243 0.0361 ( 76.73%) 0.8759* O 40 s( 0.03%)p99.99( 99.79%)d 5.70( 0.18%) -0.0004 0.0113 -0.0136 0.0015 -0.7205 0.0069 0.3277 0.0002 0.6093 0.0054 -0.0023 0.0092 -0.0161 0.0184 -0.0334 42. (1.98040) BD ( 1) C 31 - C 32 ( 50.56%) 0.7111* C 31 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) -0.0000 0.5186 -0.0099 0.0012 -0.6673 -0.0163 0.1904 -0.0154 -0.4986 0.0029 -0.0095 0.0149 -0.0081 0.0049 0.0007 ( 49.44%) 0.7031* C 32 s( 25.75%)p 2.88( 74.20%)d 0.00( 0.05%) 0.0002 0.5074 -0.0050 0.0013 0.6302 -0.0061 -0.2978 -0.0263 0.5054 0.0057 -0.0062 0.0168 -0.0048 0.0110 -0.0012 43. (1.96354) BD ( 1) C 31 - H 38 ( 63.07%) 0.7941* C 31 s( 23.49%)p 3.26( 76.45%)d 0.00( 0.06%) 0.0002 -0.4846 -0.0057 0.0009 -0.5112 0.0094 0.5836 0.0134 0.4026 -0.0162 0.0162 0.0143 -0.0106 -0.0025 0.0048 ( 36.93%) 0.6077* H 38 s(100.00%) -1.0000 -0.0019 44. (1.97328) BD ( 1) C 31 - H 39 ( 63.99%) 0.7999* C 31 s( 25.30%)p 2.95( 74.65%)d 0.00( 0.05%) 0.0001 -0.5029 -0.0010 0.0009 0.2657 -0.0066 0.3337 0.0104 -0.7512 0.0133 -0.0028 0.0090 0.0116 0.0027 -0.0175 ( 36.01%) 0.6001* H 39 s(100.00%) -1.0000 -0.0015 45. (1.98206) BD ( 1) C 32 - C 33 ( 48.87%) 0.6991* C 32 s( 24.95%)p 3.01( 75.00%)d 0.00( 0.05%) 0.0002 0.4994 -0.0076 0.0011 0.2658 -0.0140 0.7137 0.0062 -0.4116 -0.0216 0.0133 -0.0062 -0.0131 -0.0097 -0.0059 ( 51.13%) 0.7151* C 33 s( 27.51%)p 2.63( 72.45%)d 0.00( 0.04%) 0.0001 0.5245 -0.0060 0.0013 -0.3113 -0.0152 -0.7138 0.0055 0.3430 -0.0121 0.0068 -0.0056 -0.0155 -0.0111 -0.0024 46. (1.98373) BD ( 1) C 32 - H 36 ( 63.24%) 0.7952* C 32 s( 25.24%)p 2.96( 74.71%)d 0.00( 0.06%) 0.0000 -0.5024 -0.0015 0.0008 0.2245 0.0124 0.6012 -0.0058 0.5786 -0.0149 -0.0069 -0.0069 -0.0197 0.0082 -0.0052 ( 36.76%) 0.6063* H 36 s(100.00%) -1.0000 -0.0010 47. (1.98328) BD ( 1) C 32 - H 37 ( 62.88%) 0.7930* C 32 s( 24.00%)p 3.16( 75.93%)d 0.00( 0.06%) 0.0001 -0.4899 -0.0083 0.0010 0.6935 0.0066 -0.1972 0.0190 -0.4887 0.0154 0.0089 0.0192 -0.0074 -0.0109 -0.0003 ( 37.12%) 0.6093* H 37 s(100.00%) -1.0000 -0.0017 48. (1.98401) BD ( 1) C 33 - H 34 ( 62.07%) 0.7878* C 33 s( 25.38%)p 2.94( 74.55%)d 0.00( 0.07%) 0.0001 -0.5037 -0.0103 0.0007 -0.4085 0.0179 0.1646 -0.0085 0.7424 0.0042 0.0043 0.0194 -0.0067 -0.0052 -0.0147 ( 37.93%) 0.6159* H 34 s(100.00%) -1.0000 -0.0043 49. (1.98549) BD ( 1) C 33 - H 35 ( 62.77%) 0.7923* C 33 s( 26.28%)p 2.80( 73.65%)d 0.00( 0.06%) -0.0000 0.5126 0.0054 -0.0007 -0.6144 0.0060 0.5865 -0.0159 -0.1208 -0.0132 -0.0217 0.0035 -0.0044 -0.0011 -0.0120 ( 37.23%) 0.6101* H 35 s(100.00%) 1.0000 0.0024 50. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0002 -0.0000 0.0001 -0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 51. (1.99931) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0002 0.0000 -0.0002 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 52. (1.99919) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 53. (1.99926) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0004 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 54. (1.99915) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0001 0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 55. (1.99930) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0004 0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 56. (1.99946) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 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 57. (1.99923) CR ( 1) N 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -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 58. (1.99911) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 -0.0000 0.0002 -0.0000 -0.0003 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 59. (1.99924) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 0.0003 0.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 60. (1.99935) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0001 -0.0000 -0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 61. (1.99936) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 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 62. (1.99970) CR ( 1) O 25 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 63. (1.99926) CR ( 1) N 29 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -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 64. (1.99926) CR ( 1) C 30 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0003 -0.0000 -0.0003 0.0000 -0.0004 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 65. (1.99923) CR ( 1) C 31 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0003 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 66. (1.99935) CR ( 1) C 32 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 67. (1.99935) CR ( 1) C 33 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 68. (1.99970) CR ( 1) O 40 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 -0.0003 0.0000 0.0001 0.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 69. (1.95522) LP ( 1) O 25 s( 34.11%)p 1.93( 65.77%)d 0.00( 0.12%) -0.0002 0.5841 0.0011 -0.0007 0.2000 -0.0076 -0.7380 0.0048 0.2702 0.0020 0.0090 -0.0085 0.0202 0.0240 0.0075 70. (1.72752) LP ( 2) O 25 s( 0.78%)p99.99( 99.02%)d 0.25( 0.20%) 0.0002 0.0882 0.0004 0.0006 0.3475 -0.0014 0.4607 -0.0029 0.8107 0.0024 0.0147 -0.0059 0.0154 -0.0113 -0.0368 71. (1.60671) LP ( 1) N 29 s( 0.07%)p99.99( 99.89%)d 0.43( 0.03%) -0.0000 0.0270 -0.0033 -0.0004 -0.6734 0.0024 0.3283 0.0006 0.6616 0.0018 0.0113 -0.0012 -0.0075 0.0015 0.0113 72. (1.91951) LP ( 1) O 40 s( 59.39%)p 0.68( 40.57%)d 0.00( 0.04%) 0.0001 0.7706 0.0084 0.0019 0.4362 -0.0005 0.0826 0.0017 0.4566 0.0094 -0.0053 -0.0157 -0.0026 0.0015 -0.0116 73. (1.88857) LP ( 2) O 40 s( 0.01%)p 1.00( 99.83%)d 0.00( 0.16%) 0.0000 0.0083 0.0054 -0.0007 0.1492 -0.0016 0.9328 -0.0044 -0.3253 0.0010 -0.0234 0.0032 -0.0281 0.0005 0.0170 74. (0.00231) RY*( 1) C 1 s( 2.91%)p30.40( 88.57%)d 2.92( 8.52%) 0.0000 -0.0095 0.1700 0.0120 -0.0087 -0.4710 0.0124 0.5642 -0.0144 -0.5874 0.1799 -0.1179 0.0212 -0.0308 0.1936 75. (0.00159) RY*( 2) C 1 s( 0.03%)p99.99( 82.81%)d99.99( 17.16%) 0.0000 -0.0021 0.0170 0.0047 0.0070 0.4368 0.0146 0.7210 0.0065 0.3424 0.2395 -0.0463 -0.2013 0.1534 -0.2192 76. (0.00032) RY*( 3) C 1 s( 2.90%)p33.36( 96.85%)d 0.09( 0.25%) -0.0000 -0.0143 0.1472 -0.0847 0.0208 -0.7033 -0.0029 0.1026 -0.0140 0.6802 -0.0301 0.0132 0.0085 -0.0017 -0.0362 77. (0.00013) RY*( 4) C 1 s( 77.79%)p 0.02( 1.85%)d 0.26( 20.36%) -0.0000 0.0032 0.8537 0.2216 0.0080 0.1185 -0.0073 -0.0075 0.0010 -0.0657 -0.3134 0.1712 0.0335 -0.0552 -0.2681 78. (0.00002) RY*( 5) C 1 s( 14.33%)p 0.65( 9.27%)d 5.33( 76.40%) 79. (0.00000) RY*( 6) C 1 s( 97.86%)p 0.01( 1.37%)d 0.01( 0.76%) 80. (0.00001) RY*( 7) C 1 s( 3.01%)p 0.80( 2.40%)d31.37( 94.58%) 81. (0.00001) RY*( 8) C 1 s( 0.16%)p27.38( 4.44%)d99.99( 95.39%) 82. (0.00000) RY*( 9) C 1 s( 0.59%)p 4.20( 2.47%)d99.99( 96.94%) 83. (0.00000) RY*(10) C 1 s( 0.42%)p24.17( 10.17%)d99.99( 89.41%) 84. (0.00288) RY*( 1) C 2 s( 0.01%)p 1.00( 92.13%)d 0.09( 7.87%) -0.0000 0.0070 -0.0037 0.0020 -0.0151 -0.6096 -0.0251 -0.7098 -0.0106 -0.2120 0.1566 -0.0799 -0.1191 -0.0669 -0.1706 85. (0.00210) RY*( 2) C 2 s( 2.49%)p34.10( 84.82%)d 5.10( 12.69%) -0.0000 -0.0006 0.1558 0.0244 0.0057 -0.5451 -0.0024 0.2274 0.0122 0.7065 0.1334 0.1151 -0.0629 -0.1191 0.2788 86. (0.00089) RY*( 3) C 2 s( 2.57%)p29.49( 75.87%)d 8.38( 21.56%) -0.0000 0.0174 0.1583 0.0194 -0.0078 0.5286 0.0056 -0.5650 0.0053 0.4000 0.3002 -0.1674 0.0484 -0.0549 0.3035 87. (0.00043) RY*( 4) C 2 s( 68.61%)p 0.20( 13.80%)d 0.26( 17.59%) -0.0000 -0.0051 0.8272 0.0420 -0.0034 -0.0093 -0.0170 0.2012 0.0163 -0.3111 0.3546 -0.0901 -0.1741 0.1076 0.0137 88. (0.00024) RY*( 5) C 2 s( 6.90%)p 0.24( 1.64%)d13.25( 91.46%) -0.0000 -0.0010 0.2604 0.0349 0.0032 -0.0605 0.0019 -0.0002 0.0064 -0.1127 -0.3806 -0.3122 0.4183 -0.6935 0.1277 89. (0.00011) RY*( 6) C 2 s( 15.91%)p 0.91( 14.40%)d 4.38( 69.69%) 0.0000 0.0090 0.3483 0.1941 -0.0192 0.1590 0.0137 -0.1874 -0.0090 0.2881 -0.4346 0.3992 -0.2370 -0.1022 -0.5311 90. (0.00005) RY*( 7) C 2 s( 9.21%)p 0.84( 7.70%)d 9.02( 83.09%) 91. (0.00003) RY*( 8) C 2 s( 4.81%)p 1.26( 6.08%)d18.52( 89.11%) 92. (0.00001) RY*( 9) C 2 s( 88.64%)p 0.03( 2.44%)d 0.10( 8.92%) 93. (0.00001) RY*(10) C 2 s( 0.86%)p 1.56( 1.34%)d99.99( 97.81%) 94. (0.00759) RY*( 1) C 3 s( 4.03%)p23.14( 93.27%)d 0.67( 2.70%) -0.0000 -0.0042 0.2006 0.0071 -0.0178 -0.4299 -0.0043 0.3366 -0.0234 -0.7961 0.0641 0.0266 0.1112 0.0304 0.0941 95. (0.00341) RY*( 2) C 3 s( 2.82%)p30.14( 84.90%)d 4.36( 12.29%) -0.0000 0.0063 0.1671 0.0145 0.0029 0.4699 -0.0105 -0.6451 -0.0128 -0.4601 -0.1107 0.1958 0.0883 -0.1824 0.1766 96. (0.00246) RY*( 3) C 3 s( 4.28%)p21.00( 89.84%)d 1.38( 5.88%) 0.0000 0.0129 0.2064 -0.0009 -0.0056 0.7122 -0.0267 0.6190 0.0065 -0.0852 0.1522 0.0883 -0.1189 -0.0837 -0.0819 97. (0.00080) RY*( 4) C 3 s( 38.56%)p 0.09( 3.56%)d 1.50( 57.87%) -0.0000 0.0047 0.6209 -0.0090 -0.0172 -0.0070 -0.0191 -0.1399 -0.0106 0.1234 0.1460 -0.1087 -0.2877 0.6326 0.2502 98. (0.00068) RY*( 5) C 3 s( 27.12%)p 0.28( 7.67%)d 2.40( 65.21%) 0.0000 0.0040 0.5203 0.0232 -0.0082 -0.0843 -0.0273 0.1308 -0.0056 0.2273 -0.6351 0.2005 0.4238 -0.0996 -0.1376 99. (0.00050) RY*( 6) C 3 s( 16.60%)p 0.26( 4.26%)d 4.77( 79.13%) -0.0000 -0.0004 0.4048 0.0466 0.0062 -0.1597 0.0113 -0.0457 -0.0120 0.1213 0.1660 -0.4071 -0.2637 -0.7141 0.1366 100. (0.00016) RY*( 7) C 3 s( 6.28%)p 0.58( 3.65%)d14.34( 90.07%) -0.0000 -0.0011 0.2356 0.0855 0.0049 -0.0196 0.0261 -0.1851 -0.0013 0.0332 0.5928 -0.0024 0.4460 0.0228 -0.5915 101. (0.00016) RY*( 8) C 3 s( 0.59%)p13.83( 8.12%)d99.99( 91.29%) 0.0000 -0.0039 0.0763 0.0052 0.0186 -0.2155 0.0027 0.0181 -0.0140 0.1841 0.2936 0.8494 -0.1869 -0.1891 0.1858 102. (0.00006) RY*( 9) C 3 s( 9.95%)p 0.44( 4.39%)d 8.61( 85.66%) 103. (0.00002) RY*(10) C 3 s( 89.67%)p 0.01( 0.72%)d 0.11( 9.61%) 104. (0.00444) RY*( 1) C 4 s( 0.01%)p 1.00( 95.93%)d 0.04( 4.06%) -0.0000 0.0007 -0.0047 0.0070 -0.0044 -0.1606 -0.0276 -0.9479 0.0008 0.1848 -0.0067 -0.0232 -0.1839 -0.0314 0.0723 105. (0.00197) RY*( 2) C 4 s( 2.11%)p42.38( 89.63%)d 3.91( 8.26%) -0.0000 0.0101 0.1446 0.0121 -0.0059 0.7800 0.0002 -0.0219 -0.0029 0.5360 0.0498 -0.2165 0.0643 -0.0985 0.1392 106. (0.00171) RY*( 3) C 4 s( 0.07%)p99.99( 89.53%)d99.99( 10.40%) -0.0000 0.0186 0.0176 0.0074 0.0018 -0.5596 0.0023 0.2546 0.0010 0.7193 0.0521 0.0207 0.0261 -0.1918 0.2519 107. (0.00065) RY*( 4) C 4 s( 92.20%)p 0.04( 3.91%)d 0.04( 3.89%) -0.0000 -0.0010 0.9591 0.0462 0.0003 -0.0941 0.0011 -0.0054 0.0175 -0.1730 -0.0490 0.0098 -0.0043 -0.0730 0.1762 108. (0.00028) RY*( 5) C 4 s( 0.47%)p 0.52( 0.24%)d99.99( 99.29%) -0.0000 -0.0011 0.0637 0.0244 -0.0013 -0.0231 -0.0029 -0.0282 0.0025 -0.0330 0.9882 0.0306 0.0427 0.0583 -0.1009 109. (0.00010) RY*( 6) C 4 s( 7.73%)p 1.57( 12.15%)d10.37( 80.12%) 110. (0.00003) RY*( 7) C 4 s( 3.69%)p 1.07( 3.96%)d25.00( 92.34%) 111. (0.00004) RY*( 8) C 4 s( 0.52%)p 7.38( 3.86%)d99.99( 95.62%) 112. (0.00002) RY*( 9) C 4 s( 0.97%)p 0.26( 0.25%)d99.99( 98.78%) 113. (0.00000) RY*(10) C 4 s( 92.26%)p 0.01( 0.72%)d 0.08( 7.02%) 114. (0.00713) RY*( 1) C 5 s( 5.36%)p17.08( 91.57%)d 0.57( 3.07%) -0.0000 0.0017 0.2314 0.0091 0.0142 0.1589 0.0089 0.7213 -0.0266 -0.6076 0.0166 -0.1295 -0.0564 0.0378 0.0949 115. (0.00290) RY*( 2) C 5 s( 1.14%)p76.65( 87.65%)d 9.80( 11.21%) -0.0000 0.0043 0.1063 0.0108 -0.0025 -0.6566 -0.0048 -0.3743 -0.0067 -0.5525 0.0134 -0.2267 0.0548 -0.2365 -0.0391 116. (0.00250) RY*( 3) C 5 s( 0.03%)p99.99( 91.00%)d99.99( 8.97%) 0.0000 -0.0098 -0.0029 0.0124 -0.0036 0.6752 0.0135 -0.5245 0.0049 -0.4228 0.1786 0.0361 -0.0467 -0.1257 0.1963 117. (0.00088) RY*( 4) C 5 s( 76.35%)p 0.07( 5.34%)d 0.24( 18.31%) 0.0000 0.0077 0.8737 0.0076 0.0315 -0.0584 -0.0158 -0.1166 -0.0217 0.1863 0.2908 0.1627 -0.2460 0.1054 0.0198 118. (0.00064) RY*( 5) C 5 s( 3.07%)p 1.73( 5.30%)d29.87( 91.63%) 0.0000 0.0027 0.1751 0.0034 0.0033 0.0347 -0.0128 0.1221 -0.0044 0.1917 0.2147 -0.0626 0.7405 -0.4666 0.3166 119. (0.00053) RY*( 6) C 5 s( 5.83%)p 0.47( 2.72%)d15.69( 91.45%) -0.0000 -0.0010 0.2407 0.0186 -0.0081 0.1237 0.0162 -0.0106 -0.0052 0.1071 -0.7564 -0.0596 -0.2403 -0.5232 0.0851 120. (0.00017) RY*( 7) C 5 s( 8.49%)p 0.70( 5.91%)d10.08( 85.60%) -0.0000 -0.0004 0.2461 0.1560 -0.0118 0.0779 0.0136 -0.1495 0.0215 -0.1729 -0.4774 0.2039 0.5566 0.4825 -0.2096 121. (0.00013) RY*( 8) C 5 s( 1.48%)p 4.33( 6.43%)d62.06( 92.09%) -0.0000 -0.0026 0.1080 0.0563 -0.0232 0.2415 0.0001 0.0072 -0.0019 0.0734 0.1387 -0.4715 0.0836 -0.1907 -0.7975 122. (0.00006) RY*( 9) C 5 s( 8.85%)p 0.43( 3.76%)d 9.87( 87.38%) 123. (0.00002) RY*(10) C 5 s( 89.30%)p 0.01( 0.70%)d 0.11( 10.00%) 124. (0.00270) RY*( 1) C 6 s( 0.04%)p99.99( 91.51%)d99.99( 8.45%) -0.0000 0.0058 0.0181 0.0046 0.0228 0.8542 -0.0108 -0.2740 -0.0171 -0.3309 -0.2180 0.0095 0.0584 0.0234 -0.1814 125. (0.00264) RY*( 2) C 6 s( 3.36%)p25.94( 87.19%)d 2.81( 9.45%) -0.0000 -0.0022 0.1822 0.0201 -0.0073 0.3381 -0.0101 -0.0531 0.0083 0.8686 -0.0158 -0.1774 -0.2261 -0.1040 0.0284 126. (0.00095) RY*( 3) C 6 s( 2.84%)p26.01( 73.93%)d 8.17( 23.22%) -0.0000 0.0179 0.1667 0.0180 0.0052 -0.3051 0.0025 -0.8006 0.0091 -0.0725 -0.3011 -0.0961 -0.3106 0.0419 0.1847 127. (0.00048) RY*( 4) C 6 s( 79.08%)p 0.16( 12.80%)d 0.10( 8.11%) -0.0000 -0.0042 0.8879 0.0498 0.0087 -0.0581 -0.0182 0.3121 0.0080 -0.1636 -0.1965 0.0121 -0.1193 0.0814 -0.1466 128. (0.00024) RY*( 5) C 6 s( 3.04%)p 0.31( 0.95%)d31.61( 96.02%) 0.0000 -0.0001 0.1687 0.0438 -0.0040 0.0737 0.0013 0.0316 0.0057 -0.0546 -0.1485 -0.0955 0.4484 -0.5355 0.6642 129. (0.00013) RY*( 6) C 6 s( 8.74%)p 1.88( 16.43%)d 8.56( 74.82%) 0.0000 0.0102 0.2609 0.1389 0.0125 -0.0944 0.0231 -0.3901 0.0065 0.0501 0.5277 -0.0725 0.4472 -0.2583 -0.4448 130. (0.00004) RY*( 7) C 6 s( 10.41%)p 0.47( 4.86%)d 8.14( 84.73%) 131. (0.00003) RY*( 8) C 6 s( 13.10%)p 0.61( 7.93%)d 6.03( 78.97%) 132. (0.00000) RY*( 9) C 6 s( 2.20%)p 0.46( 1.01%)d43.95( 96.79%) 133. (0.00000) RY*(10) C 6 s( 77.19%)p 0.05( 3.58%)d 0.25( 19.22%) 134. (0.00222) RY*( 1) C 7 s( 2.96%)p29.75( 87.99%)d 3.06( 9.05%) 0.0000 -0.0099 0.1712 0.0133 0.0044 0.2571 0.0221 0.9007 -0.0025 -0.0447 -0.1909 -0.0270 -0.2010 0.0428 0.1054 135. (0.00168) RY*( 2) C 7 s( 0.02%)p99.99( 83.98%)d99.99( 16.00%) 0.0000 -0.0015 0.0118 0.0033 -0.0116 -0.6922 0.0045 0.2239 0.0103 0.5570 -0.1359 0.0898 -0.0050 0.1832 -0.3161 136. (0.00032) RY*( 3) C 7 s( 3.34%)p28.90( 96.56%)d 0.03( 0.10%) -0.0000 -0.0140 0.1614 -0.0846 -0.0183 0.5805 0.0018 -0.1479 -0.0191 0.7785 0.0127 -0.0083 0.0275 0.0058 -0.0039 137. (0.00013) RY*( 4) C 7 s( 78.17%)p 0.02( 1.89%)d 0.26( 19.94%) -0.0000 0.0032 0.8546 0.2267 -0.0049 -0.1010 -0.0082 0.0037 -0.0056 -0.0926 0.2601 -0.0143 0.3326 -0.1121 -0.0915 138. (0.00000) RY*( 5) C 7 s( 98.43%)p 0.02( 1.51%)d 0.00( 0.06%) 139. (0.00001) RY*( 6) C 7 s( 6.92%)p 1.11( 7.67%)d12.33( 85.41%) 140. (0.00001) RY*( 7) C 7 s( 0.03%)p39.71( 1.05%)d99.99( 98.92%) 141. (0.00001) RY*( 8) C 7 s( 8.83%)p 0.57( 5.05%)d 9.75( 86.12%) 142. (0.00000) RY*( 9) C 7 s( 0.75%)p 4.85( 3.64%)d99.99( 95.60%) 143. (0.00001) RY*(10) C 7 s( 0.56%)p19.32( 10.87%)d99.99( 88.56%) 144. (0.00061) RY*( 1) H 8 s(100.00%) -0.0001 1.0000 145. (0.00086) RY*( 1) H 9 s(100.00%) -0.0008 1.0000 146. (0.00085) RY*( 1) H 10 s(100.00%) -0.0007 1.0000 147. (0.00140) RY*( 1) H 11 s(100.00%) -0.0024 1.0000 148. (0.00121) RY*( 1) H 12 s(100.00%) -0.0017 1.0000 149. (0.00270) RY*( 1) H 13 s(100.00%) -0.0068 1.0000 150. (0.00460) RY*( 1) N 14 s( 0.03%)p99.99( 93.18%)d99.99( 6.79%) -0.0000 0.0005 0.0184 0.0006 0.0029 0.5995 -0.0007 0.3774 0.0007 0.6557 0.1020 -0.0726 0.1555 -0.1393 -0.0930 151. (0.00195) RY*( 2) N 14 s( 0.96%)p88.43( 85.14%)d14.44( 13.90%) 0.0000 -0.0025 0.0945 -0.0264 -0.0103 -0.5229 0.0118 -0.3588 0.0041 0.6700 0.2755 -0.1825 -0.0530 0.0880 0.1386 152. (0.00150) RY*( 3) N 14 s( 77.79%)p 0.25( 19.43%)d 0.04( 2.77%) -0.0000 0.0042 0.8819 0.0145 0.0113 0.2768 -0.0074 -0.3361 -0.0056 -0.0671 0.0499 0.1451 -0.0278 0.0400 -0.0422 153. (0.00095) RY*( 4) N 14 s( 10.94%)p 5.43( 59.39%)d 2.71( 29.67%) 0.0000 0.0030 0.3301 0.0219 -0.0120 -0.4388 0.0043 0.6333 0.0093 0.0082 0.1483 0.2937 -0.2314 -0.3647 -0.0428 154. (0.00040) RY*( 5) N 14 s( 2.73%)p 0.29( 0.78%)d35.31( 96.48%) -0.0000 -0.0022 0.1652 -0.0060 0.0003 -0.0026 -0.0043 0.0693 0.0022 -0.0550 -0.3189 -0.4059 0.1693 -0.3779 0.7259 155. (0.00034) RY*( 6) N 14 s( 5.39%)p 2.58( 13.94%)d14.96( 80.67%) -0.0000 -0.0045 0.2265 -0.0509 0.0003 -0.2975 -0.0093 0.2008 0.0099 0.1018 -0.5573 -0.1952 0.4826 0.2670 -0.3922 156. (0.00023) RY*( 7) N 14 s( 2.97%)p 6.03( 17.91%)d26.62( 79.12%) -0.0000 0.0028 0.1402 0.1003 -0.0123 0.0470 -0.0194 0.4061 0.0071 -0.1067 0.2296 -0.2955 -0.2001 0.7285 0.2837 157. (0.00015) RY*( 8) N 14 s( 0.29%)p32.21( 9.44%)d99.99( 90.27%) -0.0000 0.0017 0.0540 0.0031 0.0114 -0.0558 0.0019 0.0235 0.0213 -0.3003 0.6236 -0.4378 0.4693 -0.2192 -0.2320 158. (0.00004) RY*( 9) N 14 s( 98.59%)p 0.00( 0.45%)d 0.01( 0.97%) 159. (0.00005) RY*(10) N 14 s( 0.32%)p 1.47( 0.46%)d99.99( 99.22%) 160. (0.00891) RY*( 1) C 15 s( 3.62%)p26.14( 94.57%)d 0.50( 1.81%) 0.0000 0.0334 0.1747 -0.0675 -0.0026 0.2018 -0.0449 0.7777 0.0229 -0.5455 0.0402 0.0536 -0.0597 -0.0994 -0.0148 161. (0.00441) RY*( 2) C 15 s( 1.73%)p10.03( 17.37%)d46.72( 80.90%) 0.0000 0.0136 0.1281 0.0267 0.0264 0.1702 0.0220 -0.2439 0.0340 -0.2878 -0.4261 0.0549 -0.3403 0.1846 0.6889 162. (0.00360) RY*( 3) C 15 s( 0.31%)p99.99( 77.30%)d72.22( 22.39%) -0.0000 0.0277 0.0352 0.0331 0.0159 0.7888 -0.0031 -0.3598 -0.0235 -0.1430 0.4158 -0.0218 -0.0944 -0.1513 -0.1370 163. (0.00219) RY*( 4) C 15 s( 48.15%)p 0.53( 25.30%)d 0.55( 26.55%) 0.0000 0.0029 0.6903 0.0708 -0.0218 0.1957 0.0073 0.0927 0.0352 0.4520 -0.2523 0.4045 -0.0711 -0.0008 -0.1822 164. (0.00160) RY*( 5) C 15 s( 11.55%)p 0.28( 3.28%)d 7.37( 85.17%) 0.0000 0.0150 0.3380 0.0323 -0.0243 0.1020 0.0253 -0.0462 -0.0021 -0.1379 0.0009 -0.4044 0.5040 0.6564 -0.0575 165. (0.00131) RY*( 6) C 15 s( 18.16%)p 2.24( 40.70%)d 2.27( 41.14%) 0.0000 0.0039 0.4259 -0.0131 -0.0261 -0.2989 -0.0104 -0.3630 -0.0033 -0.4303 -0.0887 -0.0511 0.2977 -0.5548 -0.0669 166. (0.00029) RY*( 7) C 15 s( 9.44%)p 2.33( 21.98%)d 7.27( 68.58%) -0.0000 -0.0101 0.3006 0.0628 0.0031 -0.4091 0.0176 -0.1257 0.0001 -0.1908 0.5511 0.1322 -0.5059 0.3180 -0.0867 167. (0.00024) RY*( 8) C 15 s( 95.54%)p 0.01( 1.14%)d 0.03( 3.32%) 0.0000 0.0064 -0.1117 0.9710 0.0018 -0.0128 -0.0059 0.0430 0.0020 -0.0965 -0.0076 0.1415 0.1144 -0.0058 0.0032 168. (0.00022) RY*( 9) C 15 s( 8.87%)p 2.12( 18.84%)d 8.16( 72.30%) -0.0000 -0.0118 0.2686 0.1279 -0.0060 -0.0235 0.0113 0.2101 -0.0131 0.3786 0.3654 -0.4757 -0.0010 -0.2937 0.5262 169. (0.00001) RY*(10) C 15 s( 2.72%)p 0.01( 0.04%)d35.69( 97.24%) 170. (0.00287) RY*( 1) C 16 s( 0.25%)p99.99( 93.09%)d26.90( 6.66%) 0.0000 -0.0124 0.0477 -0.0070 -0.0035 -0.4553 -0.0225 -0.8460 -0.0200 0.0844 -0.0029 0.0192 0.0364 0.1535 0.2032 171. (0.00162) RY*( 2) C 16 s( 2.10%)p40.93( 85.85%)d 5.75( 12.05%) -0.0000 0.0039 0.1426 0.0250 -0.0246 -0.1066 -0.0109 0.0438 -0.0025 -0.9189 -0.1197 0.2481 0.0089 0.1189 0.1744 172. (0.00129) RY*( 3) C 16 s( 7.60%)p10.14( 77.03%)d 2.02( 15.37%) -0.0000 -0.0136 0.2750 -0.0129 -0.0104 0.7858 0.0016 -0.3727 0.0051 -0.1176 0.0702 -0.2871 0.1424 0.2118 0.0352 173. (0.00031) RY*( 4) C 16 s( 76.16%)p 0.05( 4.05%)d 0.26( 19.79%) 0.0000 0.0017 0.8694 0.0756 0.0024 -0.1208 0.0122 0.0435 -0.0093 0.1542 -0.2240 0.1540 0.1156 -0.2779 -0.1826 174. (0.00019) RY*( 5) C 16 s( 1.81%)p 0.22( 0.39%)d54.11( 97.80%) 0.0000 0.0012 0.1313 0.0287 0.0025 -0.0591 -0.0026 -0.0008 -0.0050 0.0193 0.2469 0.2212 -0.3608 0.6195 -0.5951 175. (0.00009) RY*( 6) C 16 s( 1.11%)p14.45( 16.09%)d74.39( 82.80%) 176. (0.00006) RY*( 7) C 16 s( 15.53%)p 0.89( 13.87%)d 4.55( 70.60%) 177. (0.00003) RY*( 8) C 16 s( 6.26%)p 1.07( 6.70%)d13.92( 87.04%) 178. (0.00001) RY*( 9) C 16 s( 85.92%)p 0.03( 2.88%)d 0.13( 11.20%) 179. (0.00001) RY*(10) C 16 s( 3.31%)p 0.07( 0.23%)d29.13( 96.46%) 180. (0.00430) RY*( 1) C 17 s( 1.03%)p90.91( 93.88%)d 4.93( 5.09%) 0.0000 -0.0092 0.1012 -0.0014 0.0307 0.8275 0.0122 0.2965 0.0106 0.4061 0.0309 0.1174 0.1068 -0.0958 0.1248 181. (0.00137) RY*( 2) C 17 s( 0.48%)p99.99( 78.94%)d43.03( 20.58%) 0.0000 -0.0195 0.0530 -0.0399 0.0053 0.4545 0.0086 -0.4374 -0.0048 -0.6256 -0.0478 0.2094 -0.2107 -0.2740 -0.2005 182. (0.00088) RY*( 3) C 17 s( 1.64%)p56.66( 93.14%)d 3.17( 5.21%) -0.0000 0.0037 0.1251 0.0279 -0.0099 0.0314 0.0253 -0.8193 -0.0070 0.5083 0.0729 -0.1239 0.1697 0.0181 -0.0486 183. (0.00026) RY*( 4) C 17 s( 77.72%)p 0.06( 4.83%)d 0.22( 17.45%) -0.0000 -0.0041 0.8784 0.0754 -0.0093 0.0243 0.0015 0.0907 0.0087 -0.1982 0.1334 -0.2768 0.0617 0.2694 -0.0608 184. (0.00023) RY*( 5) C 17 s( 5.58%)p 0.48( 2.68%)d16.44( 91.74%) -0.0000 0.0038 0.2291 0.0573 0.0010 -0.0655 0.0068 -0.1051 0.0013 0.1067 -0.6145 0.4719 -0.3150 0.2991 0.3585 185. (0.00009) RY*( 6) C 17 s( 15.33%)p 0.95( 14.57%)d 4.57( 70.10%) 186. (0.00003) RY*( 7) C 17 s( 2.73%)p 1.51( 4.12%)d34.11( 93.15%) 187. (0.00003) RY*( 8) C 17 s( 8.48%)p 0.49( 4.17%)d10.31( 87.36%) 188. (0.00001) RY*( 9) C 17 s( 0.56%)p 1.48( 0.83%)d99.99( 98.62%) 189. (0.00000) RY*(10) C 17 s( 86.51%)p 0.03( 3.00%)d 0.12( 10.49%) 190. (0.00303) RY*( 1) C 18 s( 0.06%)p99.99( 87.82%)d99.99( 12.12%) -0.0000 0.0083 0.0221 0.0011 0.0117 0.7131 -0.0067 -0.4027 0.0275 0.4546 -0.0973 0.0586 -0.3045 -0.0746 0.1000 191. (0.00226) RY*( 2) C 18 s( 6.82%)p11.70( 79.84%)d 1.95( 13.34%) 0.0000 0.0018 0.2612 0.0065 -0.0271 0.1048 -0.0143 -0.6373 0.0001 -0.6166 0.3117 0.0594 0.0631 -0.0674 -0.1555 192. (0.00137) RY*( 3) C 18 s( 11.94%)p 5.59( 66.73%)d 1.79( 21.32%) 0.0000 -0.0039 0.3444 -0.0291 -0.0194 0.5487 -0.0050 0.4445 0.0202 -0.4097 -0.2065 -0.2167 0.1480 0.2364 0.2141 193. (0.00063) RY*( 4) C 18 s( 10.27%)p 0.57( 5.81%)d 8.18( 83.93%) -0.0000 0.0020 0.3179 0.0395 -0.0038 -0.2236 -0.0054 -0.0893 0.0072 -0.0002 -0.1539 0.0234 0.0409 -0.5549 0.7110 194. (0.00034) RY*( 5) C 18 s( 68.30%)p 0.18( 12.44%)d 0.28( 19.26%) -0.0000 0.0052 0.8178 0.1191 -0.0013 -0.1896 -0.0134 0.1010 0.0078 0.2792 0.0256 0.2128 -0.1997 0.1581 -0.2860 195. (0.00016) RY*( 6) C 18 s( 2.79%)p 5.12( 14.27%)d29.75( 82.94%) -0.0000 0.0048 0.0878 0.1420 0.0334 -0.1524 0.0019 -0.2433 -0.0315 0.2412 0.3257 -0.6005 0.1028 0.4869 0.3393 196. (0.00007) RY*( 7) C 18 s( 2.02%)p 9.49( 19.13%)d39.12( 78.85%) 197. (0.00004) RY*( 8) C 18 s( 2.26%)p 5.01( 11.32%)d38.22( 86.41%) 198. (0.00001) RY*( 9) C 18 s( 0.88%)p 0.18( 0.16%)d99.99( 98.96%) 199. (0.00001) RY*(10) C 18 s( 94.62%)p 0.03( 2.85%)d 0.03( 2.53%) 200. (0.00142) RY*( 1) H 19 s(100.00%) -0.0033 1.0000 201. (0.00091) RY*( 1) H 20 s(100.00%) -0.0020 1.0000 202. (0.00066) RY*( 1) H 21 s(100.00%) -0.0009 1.0000 203. (0.00112) RY*( 1) H 22 s(100.00%) -0.0016 1.0000 204. (0.00107) RY*( 1) H 23 s(100.00%) -0.0021 1.0000 205. (0.00092) RY*( 1) H 24 s(100.00%) -0.0016 1.0000 206. (0.00179) RY*( 1) O 25 s( 2.77%)p34.15( 94.52%)d 0.98( 2.71%) 0.0000 0.0054 0.1660 -0.0101 -0.0247 -0.2932 0.0069 0.9246 0.0093 -0.0598 0.1057 0.0241 -0.0614 -0.0954 0.0497 207. (0.00105) RY*( 2) O 25 s( 0.09%)p99.99( 97.52%)d27.56( 2.39%) 0.0000 0.0038 -0.0203 0.0210 -0.0018 -0.5247 0.0033 -0.2220 0.0060 -0.8066 -0.0653 0.0701 -0.0518 -0.0372 0.1033 208. (0.00045) RY*( 3) O 25 s( 49.34%)p 0.91( 45.14%)d 0.11( 5.51%) -0.0000 0.0006 0.7019 -0.0270 0.0082 -0.4695 -0.0003 -0.2865 -0.0060 0.3857 0.0736 0.0435 -0.0285 -0.1990 0.0861 209. (0.00029) RY*( 4) O 25 s( 17.64%)p 2.72( 47.97%)d 1.95( 34.39%) 0.0000 0.0071 0.4186 0.0336 -0.0220 0.5929 -0.0159 -0.0121 0.0209 -0.3562 0.2941 0.0780 -0.3050 -0.3785 0.1224 210. (0.00011) RY*( 5) O 25 s( 1.26%)p 0.72( 0.91%)d77.80( 97.83%) -0.0000 -0.0254 0.0833 0.0707 -0.0254 -0.0724 -0.0035 -0.0410 0.0151 -0.0360 0.3952 -0.6749 -0.3720 0.4759 -0.0431 211. (0.00006) RY*( 6) O 25 s( 47.48%)p 0.14( 6.56%)d 0.97( 45.97%) 212. (0.00002) RY*( 7) O 25 s( 43.28%)p 0.01( 0.46%)d 1.30( 56.26%) 213. (0.00002) RY*( 8) O 25 s( 3.55%)p 0.73( 2.61%)d26.40( 93.84%) 214. (0.00002) RY*( 9) O 25 s( 30.12%)p 0.11( 3.42%)d 2.21( 66.46%) 215. (0.00000) RY*(10) O 25 s( 4.55%)p 0.34( 1.57%)d20.65( 93.89%) 216. (0.00109) RY*( 1) H 26 s(100.00%) -0.0010 1.0000 217. (0.00121) RY*( 1) H 27 s(100.00%) -0.0021 1.0000 218. (0.00241) RY*( 1) H 28 s(100.00%) -0.0050 1.0000 219. (0.00511) RY*( 1) N 29 s( 1.55%)p61.18( 94.93%)d 2.27( 3.52%) 0.0000 0.0073 0.1241 0.0083 0.0043 0.7622 0.0004 -0.3620 -0.0004 -0.4871 0.0668 -0.0885 -0.0243 0.0877 0.1211 220. (0.00183) RY*( 2) N 29 s( 41.91%)p 1.19( 49.87%)d 0.20( 8.21%) -0.0000 0.0023 0.6472 -0.0172 -0.0014 0.3042 0.0083 0.0048 -0.0031 0.6372 -0.0983 0.1266 0.1733 0.1416 0.0797 221. (0.00134) RY*( 3) N 29 s( 33.90%)p 1.20( 40.71%)d 0.75( 25.39%) -0.0000 0.0022 0.5822 -0.0055 0.0010 -0.1529 0.0022 0.4392 0.0046 -0.4368 -0.3234 -0.1057 -0.3146 -0.1771 0.0883 222. (0.00104) RY*( 4) N 29 s( 16.13%)p 4.73( 76.28%)d 0.47( 7.59%) 0.0000 0.0031 0.3990 0.0461 -0.0134 -0.4746 -0.0148 -0.7281 -0.0030 -0.0835 0.1497 -0.1868 0.0231 -0.1165 -0.0672 223. (0.00042) RY*( 5) N 29 s( 1.49%)p 0.76( 1.13%)d65.27( 97.38%) 0.0000 -0.0019 0.0967 -0.0746 -0.0054 0.0615 -0.0042 0.0694 -0.0016 0.0515 0.2328 -0.1472 -0.4571 0.4338 -0.7077 224. (0.00037) RY*( 6) N 29 s( 2.06%)p 4.10( 8.43%)d43.55( 89.52%) 0.0000 0.0041 -0.0952 0.1071 -0.0015 -0.1928 0.0047 -0.2121 -0.0059 -0.0456 -0.4243 0.2342 -0.2557 0.6938 0.3370 225. (0.00016) RY*( 7) N 29 s( 2.20%)p 4.29( 9.43%)d40.23( 88.37%) -0.0000 0.0022 0.0824 0.1232 -0.0047 -0.0454 0.0036 0.0045 0.0164 -0.3032 -0.3209 0.3747 0.5932 0.1123 -0.5252 226. (0.00012) RY*( 8) N 29 s( 4.28%)p 3.92( 16.78%)d18.46( 78.95%) -0.0000 -0.0013 0.1965 0.0645 0.0167 -0.1741 -0.0119 0.2864 0.0113 -0.2343 0.6785 0.0999 0.2939 0.3981 0.2726 227. (0.00004) RY*( 9) N 29 s( 0.59%)p 2.25( 1.32%)d99.99( 98.10%) 228. (0.00004) RY*(10) N 29 s( 95.93%)p 0.01( 1.21%)d 0.03( 2.85%) 229. (0.01355) RY*( 1) C 30 s( 11.94%)p 7.31( 87.31%)d 0.06( 0.75%) -0.0000 0.0525 0.3338 -0.0720 0.0091 -0.7003 -0.0019 -0.1780 0.0508 -0.5903 -0.0374 0.0367 -0.0049 0.0562 -0.0392 230. (0.00657) RY*( 2) C 30 s( 5.14%)p14.27( 73.37%)d 4.18( 21.49%) -0.0000 0.0078 0.2183 0.0606 -0.0095 0.0261 0.0363 -0.7969 -0.0225 0.3099 0.3243 -0.0551 0.2895 0.0256 -0.1492 231. (0.00476) RY*( 3) C 30 s( 0.25%)p69.26( 17.13%)d99.99( 82.62%) -0.0000 -0.0051 0.0369 0.0329 -0.0351 -0.2083 0.0170 0.1312 0.0370 0.3284 -0.3349 -0.0114 -0.0658 0.3005 -0.7870 232. (0.00206) RY*( 4) C 30 s( 44.14%)p 0.49( 21.51%)d 0.78( 34.35%) 0.0000 -0.0021 0.6593 0.0824 0.0359 0.2681 0.0326 0.3582 0.0154 -0.1110 0.2395 -0.2958 0.1356 -0.3353 -0.2604 233. (0.00177) RY*( 5) C 30 s( 14.50%)p 1.27( 18.49%)d 4.62( 67.01%) 0.0000 0.0005 0.3750 0.0664 0.0139 0.2695 -0.0054 -0.3346 0.0079 0.0076 -0.6859 0.0244 -0.3811 -0.1739 0.1531 234. (0.00146) RY*( 6) C 30 s( 5.45%)p 9.85( 53.68%)d 7.50( 40.87%) -0.0000 -0.0013 0.2305 0.0369 -0.0066 -0.4441 0.0060 0.1443 0.0259 0.5640 0.2207 -0.1996 -0.4608 -0.0306 0.3268 235. (0.00035) RY*( 7) C 30 s( 58.10%)p 0.07( 3.99%)d 0.65( 37.91%) -0.0000 -0.0010 0.1990 0.7358 -0.0050 -0.0702 0.0094 0.1648 -0.0087 0.0873 -0.1459 0.2376 0.3785 0.2979 0.2634 236. (0.00025) RY*( 8) C 30 s( 2.71%)p 6.43( 17.44%)d29.45( 79.85%) -0.0000 -0.0039 0.1591 0.0421 -0.0083 0.3331 0.0105 -0.0464 0.0017 -0.2472 0.2977 -0.0645 -0.4347 0.7189 -0.0040 237. (0.00020) RY*( 9) C 30 s( 52.79%)p 0.14( 7.37%)d 0.75( 39.83%) 0.0000 0.0164 -0.3785 0.6200 0.0036 -0.0583 -0.0129 -0.1568 0.0119 -0.2132 0.0542 -0.4898 -0.2635 -0.2353 -0.1752 238. (0.00001) RY*(10) C 30 s( 5.04%)p 0.03( 0.15%)d18.81( 94.81%) 239. (0.00234) RY*( 1) C 31 s( 1.39%)p63.62( 88.40%)d 7.35( 10.21%) 0.0000 -0.0138 0.1161 -0.0150 -0.0222 -0.0028 -0.0056 -0.1924 0.0199 0.9198 -0.0382 -0.0450 0.1813 0.1621 -0.1987 240. (0.00177) RY*( 2) C 31 s( 0.67%)p99.99( 88.90%)d15.45( 10.42%) 0.0000 -0.0089 0.0735 -0.0356 -0.0026 0.7314 -0.0085 -0.5879 -0.0177 -0.0899 0.2572 0.1224 0.0104 0.0337 0.1477 241. (0.00135) RY*( 3) C 31 s( 11.35%)p 7.22( 81.97%)d 0.59( 6.68%) -0.0000 -0.0113 0.3366 0.0078 0.0060 -0.6145 0.0093 -0.6237 0.0102 -0.2300 0.1637 0.0117 0.1690 0.0806 -0.0694 242. (0.00041) RY*( 4) C 31 s( 63.30%)p 0.05( 3.09%)d 0.53( 33.61%) 0.0000 0.0015 0.7947 0.0377 -0.0092 0.1311 0.0077 0.1116 -0.0106 0.0312 -0.1308 -0.2999 -0.3472 -0.3294 0.0031 243. (0.00020) RY*( 5) C 31 s( 1.23%)p 0.58( 0.72%)d79.49( 98.05%) 0.0000 0.0024 0.1098 0.0166 -0.0105 0.0559 -0.0016 0.0627 0.0031 -0.0045 -0.1964 0.2275 0.7258 -0.5824 0.1553 244. (0.00008) RY*( 6) C 31 s( 22.42%)p 0.91( 20.34%)d 2.55( 57.24%) 245. (0.00009) RY*( 7) C 31 s( 2.65%)p 4.24( 11.22%)d32.51( 86.13%) 246. (0.00003) RY*( 8) C 31 s( 5.45%)p 0.51( 2.79%)d16.83( 91.76%) 247. (0.00001) RY*( 9) C 31 s( 0.75%)p 0.25( 0.19%)d99.99( 99.06%) 248. (0.00000) RY*(10) C 31 s( 90.83%)p 0.03( 2.54%)d 0.07( 6.63%) 249. (0.00407) RY*( 1) C 32 s( 1.36%)p68.64( 93.14%)d 4.05( 5.50%) 0.0000 -0.0102 0.1160 -0.0011 0.0067 0.2559 -0.0205 -0.5838 -0.0264 -0.7238 -0.0904 -0.1769 -0.0514 0.1133 -0.0056 250. (0.00147) RY*( 2) C 32 s( 0.36%)p99.99( 79.74%)d55.53( 19.90%) -0.0000 0.0195 -0.0372 0.0427 0.0048 0.8173 0.0023 0.3595 0.0052 -0.0080 0.2254 -0.0361 0.2694 0.2365 -0.1357 251. (0.00093) RY*( 3) C 32 s( 0.89%)p99.99( 95.27%)d 4.30( 3.84%) -0.0000 -0.0005 0.0928 0.0176 -0.0032 0.2825 0.0219 -0.6670 -0.0162 0.6537 0.1394 -0.0718 -0.0109 0.0071 0.1167 252. (0.00029) RY*( 4) C 32 s( 65.27%)p 0.06( 4.23%)d 0.47( 30.50%) -0.0000 -0.0037 0.8052 0.0665 0.0101 -0.1769 0.0065 0.0734 0.0057 -0.0736 0.3861 0.1365 0.2434 0.1295 0.2475 253. (0.00023) RY*( 5) C 32 s( 20.62%)p 0.09( 1.83%)d 3.76( 77.55%) -0.0000 0.0031 0.4468 0.0808 0.0037 0.0641 0.0049 -0.0233 -0.0056 0.1166 -0.4483 0.0618 0.1094 -0.2239 -0.7132 254. (0.00011) RY*( 6) C 32 s( 12.31%)p 1.13( 13.90%)d 6.00( 73.79%) -0.0000 0.0146 0.3281 0.1233 -0.0017 0.2651 -0.0123 0.2548 -0.0018 0.0604 -0.2318 -0.2106 -0.7452 -0.0740 0.2812 255. (0.00004) RY*( 7) C 32 s( 0.28%)p 2.96( 0.84%)d99.99( 98.87%) 256. (0.00002) RY*( 8) C 32 s( 12.16%)p 0.60( 7.32%)d 6.62( 80.52%) 257. (0.00000) RY*( 9) C 32 s( 85.98%)p 0.03( 2.64%)d 0.13( 11.38%) 258. (0.00001) RY*(10) C 32 s( 0.83%)p 1.49( 1.24%)d99.99( 97.93%) 259. (0.00300) RY*( 1) C 33 s( 0.16%)p99.99( 87.19%)d77.51( 12.64%) 0.0000 0.0092 0.0393 -0.0009 0.0319 0.2886 -0.0164 -0.8784 0.0036 -0.1258 -0.2115 0.2127 -0.1548 -0.0040 -0.1120 260. (0.00216) RY*( 2) C 33 s( 7.63%)p 9.52( 72.65%)d 2.59( 19.72%) 0.0000 0.0038 0.2758 0.0146 -0.0039 -0.5883 0.0108 -0.3382 0.0215 0.5152 -0.0526 -0.1113 0.0896 -0.0063 0.4171 261. (0.00133) RY*( 3) C 33 s( 10.96%)p 6.29( 68.96%)d 1.83( 20.07%) 0.0000 -0.0033 0.3299 -0.0284 0.0163 -0.5157 0.0147 -0.1266 0.0187 -0.6379 0.2743 -0.0026 0.1666 0.1739 -0.2597 262. (0.00069) RY*( 4) C 33 s( 2.13%)p 3.69( 7.87%)d42.20( 90.00%) 0.0000 0.0010 0.1367 0.0514 0.0063 -0.0994 0.0000 0.1004 0.0025 0.2423 -0.1155 -0.0425 -0.5871 0.6514 -0.3403 263. (0.00031) RY*( 5) C 33 s( 75.47%)p 0.19( 14.62%)d 0.13( 9.92%) 0.0000 0.0036 0.8625 0.1038 0.0091 0.3169 -0.0050 0.2093 0.0163 -0.0399 -0.2535 0.0239 -0.0060 -0.1735 0.0645 264. (0.00016) RY*( 6) C 33 s( 4.82%)p 3.49( 16.82%)d16.26( 78.36%) -0.0000 0.0043 0.1088 0.1907 -0.0288 0.1935 -0.0233 -0.0251 -0.0250 0.3580 0.3695 0.4774 0.5225 0.3258 -0.2000 265. (0.00010) RY*( 7) C 33 s( 2.99%)p 4.46( 13.36%)d27.96( 83.65%) 266. (0.00004) RY*( 8) C 33 s( 1.22%)p12.62( 15.39%)d68.39( 83.39%) 267. (0.00001) RY*( 9) C 33 s( 91.55%)p 0.03( 2.83%)d 0.06( 5.62%) 268. (0.00001) RY*(10) C 33 s( 3.02%)p 0.23( 0.68%)d31.94( 96.30%) 269. (0.00169) RY*( 1) H 34 s(100.00%) -0.0043 1.0000 270. (0.00123) RY*( 1) H 35 s(100.00%) -0.0024 1.0000 271. (0.00077) RY*( 1) H 36 s(100.00%) -0.0010 1.0000 272. (0.00124) RY*( 1) H 37 s(100.00%) -0.0017 1.0000 273. (0.00125) RY*( 1) H 38 s(100.00%) -0.0019 1.0000 274. (0.00095) RY*( 1) H 39 s(100.00%) -0.0015 1.0000 275. (0.00204) RY*( 1) O 40 s( 3.17%)p30.42( 96.51%)d 0.10( 0.31%) 0.0000 -0.0005 0.1642 -0.0691 -0.0059 -0.0853 -0.0069 -0.8912 -0.0019 0.4043 -0.0427 -0.0319 -0.0141 0.0087 0.0032 276. (0.00086) RY*( 2) O 40 s( 11.48%)p 7.33( 84.15%)d 0.38( 4.37%) 0.0000 0.0066 0.3197 -0.1121 -0.0067 0.5181 0.0008 -0.3003 0.0089 -0.6948 0.1040 -0.0390 -0.0639 -0.0964 0.1342 277. (0.00050) RY*( 3) O 40 s( 74.31%)p 0.21( 15.83%)d 0.13( 9.86%) 0.0000 0.0069 0.8596 -0.0646 -0.0307 -0.1922 -0.0004 0.2754 -0.0001 0.2111 0.0217 -0.0380 0.0172 -0.2847 0.1238 278. (0.00036) RY*( 4) O 40 s( 0.56%)p99.99( 89.46%)d17.80( 9.98%) -0.0000 0.0040 0.0693 0.0279 -0.0032 0.7895 -0.0031 0.1661 -0.0270 0.4929 -0.0071 -0.1878 0.0060 0.1257 -0.2206 279. (0.00016) RY*( 5) O 40 s( 52.09%)p 0.02( 0.87%)d 0.90( 47.04%) -0.0000 -0.0133 0.1985 0.6938 0.0214 0.0791 0.0000 -0.0384 0.0185 0.0128 0.0668 0.5495 0.0354 0.3658 0.1699 280. (0.00005) RY*( 6) O 40 s( 1.35%)p 1.18( 1.59%)d72.16( 97.07%) 281. (0.00005) RY*( 7) O 40 s( 13.14%)p 0.45( 5.97%)d 6.16( 80.90%) 282. (0.00001) RY*( 8) O 40 s( 0.31%)p 3.49( 1.10%)d99.99( 98.59%) 283. (0.00001) RY*( 9) O 40 s( 38.30%)p 0.06( 2.34%)d 1.55( 59.36%) 284. (0.00001) RY*(10) O 40 s( 5.30%)p 0.54( 2.86%)d17.34( 91.85%) 285. (0.00135) RY*( 1) H 41 s(100.00%) -0.0024 1.0000 286. (0.00118) RY*( 1) H 42 s(100.00%) -0.0015 1.0000 287. (0.00063) RY*( 1) H 43 s(100.00%) -0.0001 1.0000 288. (0.00085) RY*( 1) H 44 s(100.00%) -0.0006 1.0000 289. (0.00090) RY*( 1) H 45 s(100.00%) -0.0009 1.0000 290. (0.00481) RY*( 1) H 46 s(100.00%) -0.0383 0.9993 291. (0.00670) BD*( 1) C 1 - C 2 ( 51.44%) 0.7172* C 1 s( 27.58%)p 2.62( 72.38%)d 0.00( 0.04%) 0.0003 0.5250 -0.0116 0.0018 0.6853 0.0054 -0.2089 0.0068 -0.4586 -0.0131 -0.0075 -0.0150 0.0049 0.0102 -0.0016 ( 48.56%) -0.6968* C 2 s( 27.70%)p 2.61( 72.27%)d 0.00( 0.04%) 0.0001 0.5261 -0.0119 0.0009 -0.6904 -0.0098 0.1733 0.0164 0.4644 -0.0062 -0.0044 -0.0152 0.0038 0.0097 -0.0004 292. (0.00405) BD*( 1) C 1 - H 43 ( 37.36%) 0.6113* C 1 s( 24.31%)p 3.11( 75.63%)d 0.00( 0.06%) -0.0000 0.4931 0.0012 -0.0006 -0.4553 -0.0049 0.6230 -0.0047 -0.4007 0.0130 -0.0154 0.0107 -0.0144 -0.0053 -0.0041 ( 62.64%) -0.7914* H 43 s(100.00%) 1.0000 0.0001 293. (0.00735) BD*( 1) C 1 - H 44 ( 38.55%) 0.6208* C 1 s( 24.14%)p 3.14( 75.80%)d 0.00( 0.06%) 0.0000 0.4913 0.0037 -0.0004 -0.5140 -0.0133 -0.6938 0.0126 0.1098 0.0092 0.0203 -0.0032 -0.0045 -0.0067 -0.0121 ( 61.45%) -0.7839* H 44 s(100.00%) 1.0000 0.0006 294. (0.00679) BD*( 1) C 1 - H 45 ( 38.04%) 0.6167* C 1 s( 23.95%)p 3.17( 75.98%)d 0.00( 0.06%) 0.0000 -0.4894 -0.0045 0.0005 -0.2401 0.0178 -0.2930 -0.0047 -0.7848 -0.0009 -0.0041 -0.0113 -0.0126 0.0005 -0.0180 ( 61.96%) -0.7872* H 45 s(100.00%) -1.0000 -0.0009 295. (0.01915) BD*( 1) C 2 - C 3 ( 51.92%) 0.7206* C 2 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0003 0.5128 -0.0083 0.0013 0.4753 0.0115 -0.6189 0.0007 0.3569 0.0011 -0.0156 0.0090 -0.0106 -0.0043 -0.0066 ( 48.08%) -0.6934* C 3 s( 28.80%)p 2.47( 71.16%)d 0.00( 0.04%) 0.0001 0.5366 -0.0054 0.0009 -0.5037 0.0099 0.5613 0.0041 -0.3777 0.0092 -0.0142 0.0102 -0.0083 -0.0000 -0.0031 296. (0.01448) BD*( 1) C 2 - H 41 ( 37.80%) 0.6148* C 2 s( 23.20%)p 3.31( 76.74%)d 0.00( 0.07%) -0.0001 0.4815 0.0088 -0.0008 -0.2370 0.0018 -0.2480 0.0223 -0.8057 -0.0017 0.0034 0.0095 0.0124 -0.0015 0.0205 ( 62.20%) -0.7887* H 41 s(100.00%) 1.0000 0.0024 297. (0.01068) BD*( 1) C 2 - H 42 ( 37.46%) 0.6120* C 2 s( 22.79%)p 3.39( 77.15%)d 0.00( 0.07%) 0.0001 -0.4773 -0.0078 0.0009 -0.4902 0.0166 -0.7238 0.0028 0.0821 0.0135 -0.0216 0.0018 0.0034 0.0061 0.0124 ( 62.54%) -0.7908* H 42 s(100.00%) -1.0000 -0.0015 298. (0.02462) BD*( 1) C 3 - C 4 ( 50.20%) 0.7085* C 3 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.05%) 0.0001 0.5186 -0.0039 0.0007 0.7490 -0.0045 -0.0932 0.0075 -0.4009 -0.0029 -0.0049 -0.0142 0.0030 0.0145 -0.0038 ( 49.80%) -0.7057* C 4 s( 26.66%)p 2.75( 73.30%)d 0.00( 0.04%) 0.0002 0.5163 -0.0069 0.0012 -0.7595 -0.0045 0.0766 0.0001 0.3875 -0.0102 -0.0020 -0.0147 0.0016 0.0133 -0.0039 299. (0.02100) BD*( 1) C 3 - H 28 ( 36.73%) 0.6061* C 3 s( 23.39%)p 3.27( 76.54%)d 0.00( 0.07%) 0.0002 -0.4832 -0.0205 0.0013 -0.1398 0.0125 -0.2252 -0.0014 -0.8335 0.0144 -0.0011 -0.0067 -0.0095 0.0003 -0.0239 ( 63.27%) -0.7954* H 28 s(100.00%) -1.0000 -0.0050 300. (0.04160) BD*( 1) C 3 - N 29 ( 63.33%) 0.7958* C 3 s( 21.00%)p 3.75( 78.86%)d 0.01( 0.14%) 0.0000 0.4575 -0.0264 0.0000 -0.4055 -0.0252 -0.7891 -0.0205 0.0169 0.0075 0.0265 -0.0014 -0.0030 -0.0188 -0.0183 ( 36.67%) -0.6056* N 29 s( 33.55%)p 1.98( 66.42%)d 0.00( 0.03%) -0.0001 0.5792 0.0006 0.0002 0.3343 -0.0118 0.7414 -0.0070 -0.0514 -0.0017 0.0129 0.0024 -0.0041 -0.0048 -0.0067 301. (0.02064) BD*( 1) C 4 - C 5 ( 51.08%) 0.7147* C 4 s( 26.35%)p 2.79( 73.61%)d 0.00( 0.05%) 0.0003 0.5132 -0.0097 0.0016 0.6400 0.0107 -0.0012 -0.0052 0.5712 -0.0038 -0.0004 0.0187 -0.0003 0.0101 0.0021 ( 48.92%) -0.6994* C 5 s( 27.36%)p 2.65( 72.60%)d 0.00( 0.04%) 0.0001 0.5230 -0.0037 0.0008 -0.6094 0.0036 -0.0112 -0.0066 -0.5954 0.0026 0.0026 0.0175 0.0015 0.0085 0.0065 302. (0.00804) BD*( 1) C 4 - H 26 ( 37.67%) 0.6137* C 4 s( 23.25%)p 3.30( 76.69%)d 0.00( 0.06%) -0.0001 0.4821 0.0059 -0.0011 0.0196 0.0008 -0.7469 0.0146 -0.4563 -0.0181 -0.0011 -0.0009 0.0190 -0.0160 -0.0025 ( 62.33%) -0.7895* H 26 s(100.00%) 1.0000 0.0010 303. (0.01138) BD*( 1) C 4 - H 27 ( 37.31%) 0.6108* C 4 s( 23.71%)p 3.21( 76.22%)d 0.00( 0.06%) 0.0002 -0.4869 -0.0059 0.0011 -0.1114 0.0019 -0.6595 0.0175 0.5607 0.0136 -0.0048 0.0042 0.0205 0.0121 -0.0038 ( 62.69%) -0.7918* H 27 s(100.00%) -1.0000 -0.0021 304. (0.02299) BD*( 1) C 5 - C 6 ( 48.00%) 0.6928* C 5 s( 28.50%)p 2.51( 71.46%)d 0.00( 0.04%) -0.0001 -0.5338 0.0041 -0.0011 -0.3241 0.0064 -0.7710 0.0018 -0.1227 -0.0074 -0.0142 -0.0013 -0.0043 0.0093 0.0087 ( 52.00%) -0.7211* C 6 s( 26.08%)p 2.83( 73.87%)d 0.00( 0.05%) -0.0003 -0.5106 0.0072 -0.0016 0.2652 0.0106 0.8022 0.0024 0.1574 0.0020 -0.0111 -0.0019 -0.0081 0.0142 0.0100 305. (0.02731) BD*( 1) C 5 - H 13 ( 36.01%) 0.6001* C 5 s( 24.51%)p 3.08( 75.42%)d 0.00( 0.07%) 0.0002 -0.4947 -0.0188 0.0014 0.2965 -0.0053 0.3358 -0.0150 -0.7438 0.0103 -0.0054 0.0116 0.0172 0.0028 -0.0151 ( 63.99%) -0.7999* H 13 s(100.00%) -1.0000 -0.0068 306. (0.04346) BD*( 1) C 5 - N 14 ( 64.88%) 0.8055* C 5 s( 19.73%)p 4.06( 80.12%)d 0.01( 0.15%) -0.0000 -0.4433 0.0282 0.0001 -0.6586 -0.0211 0.5397 0.0168 0.2747 0.0053 0.0305 0.0143 -0.0111 -0.0045 0.0148 ( 35.12%) -0.5926* N 14 s( 34.22%)p 1.92( 65.76%)d 0.00( 0.02%) 0.0001 -0.5850 -0.0050 0.0002 0.5979 -0.0141 -0.5075 0.0058 -0.2055 0.0072 0.0101 0.0086 -0.0012 -0.0016 0.0053 307. (0.00673) BD*( 1) C 6 - C 7 ( 48.54%) 0.6967* C 6 s( 27.85%)p 2.59( 72.12%)d 0.00( 0.04%) 0.0001 0.5276 -0.0130 0.0009 0.5456 0.0046 0.0277 0.0182 0.6499 0.0059 -0.0007 0.0159 0.0002 0.0068 0.0076 ( 51.46%) -0.7174* C 7 s( 27.59%)p 2.62( 72.37%)d 0.00( 0.04%) 0.0002 0.5252 -0.0118 0.0018 -0.5348 -0.0064 -0.0580 0.0118 -0.6588 -0.0093 0.0020 0.0172 0.0026 0.0066 0.0083 308. (0.01431) BD*( 1) C 6 - H 11 ( 37.82%) 0.6150* C 6 s( 23.21%)p 3.31( 76.72%)d 0.00( 0.07%) 0.0001 -0.4817 -0.0088 0.0009 -0.3768 0.0082 -0.3232 -0.0184 0.7213 -0.0106 -0.0056 0.0156 0.0132 -0.0006 -0.0151 ( 62.18%) -0.7885* H 11 s(100.00%) -1.0000 -0.0024 309. (0.01082) BD*( 1) C 6 - H 12 ( 37.21%) 0.6100* C 6 s( 22.85%)p 3.37( 77.08%)d 0.00( 0.07%) -0.0001 0.4780 0.0076 -0.0012 -0.6992 0.0174 0.4999 0.0097 0.1777 -0.0076 -0.0193 -0.0070 0.0038 0.0091 -0.0121 ( 62.79%) -0.7924* H 12 s(100.00%) 1.0000 0.0017 310. (0.00402) BD*( 1) C 7 - H 8 ( 37.14%) 0.6094* C 7 s( 24.42%)p 3.09( 75.52%)d 0.00( 0.06%) 0.0000 -0.4941 -0.0011 0.0006 -0.2378 -0.0049 -0.8260 0.0111 -0.1275 -0.0094 -0.0109 -0.0012 -0.0052 0.0176 0.0118 ( 62.86%) -0.7929* H 8 s(100.00%) -1.0000 -0.0001 311. (0.00656) BD*( 1) C 7 - H 9 ( 37.86%) 0.6153* C 7 s( 24.09%)p 3.15( 75.85%)d 0.00( 0.06%) 0.0000 -0.4908 -0.0048 0.0005 0.3801 -0.0148 0.2960 -0.0084 -0.7253 -0.0082 -0.0068 0.0158 0.0126 -0.0015 -0.0128 ( 62.14%) -0.7883* H 9 s(100.00%) -1.0000 -0.0008 312. (0.00731) BD*( 1) C 7 - H 10 ( 38.78%) 0.6227* C 7 s( 23.89%)p 3.18( 76.05%)d 0.00( 0.06%) -0.0000 -0.4887 -0.0037 0.0004 -0.7154 -0.0087 0.4751 -0.0084 0.1498 -0.0174 0.0197 0.0064 -0.0045 -0.0078 0.0114 ( 61.22%) -0.7824* H 10 s(100.00%) -1.0000 -0.0007 313. (0.04688) BD*( 1) N 14 - C 15 ( 37.30%) 0.6107* N 14 s( 35.44%)p 1.82( 64.52%)d 0.00( 0.04%) 0.0001 -0.5953 0.0098 -0.0019 -0.0445 0.0051 0.7493 0.0116 -0.2856 -0.0092 0.0036 0.0007 0.0118 0.0144 0.0063 ( 62.70%) -0.7919* C 15 s( 33.62%)p 1.97( 66.27%)d 0.00( 0.11%) 0.0000 -0.5796 0.0147 0.0011 0.2138 0.0113 -0.7362 -0.0248 0.2726 0.0029 0.0122 -0.0079 0.0163 0.0234 0.0101 314. (0.33822) BD*( 2) N 14 - C 15 ( 26.09%) 0.5108* N 14 s( 0.03%)p99.99( 99.91%)d 2.15( 0.06%) 0.0000 -0.0167 0.0017 -0.0001 -0.5607 -0.0034 -0.3349 -0.0003 -0.7567 -0.0035 0.0108 -0.0087 0.0146 -0.0107 -0.0092 ( 73.91%) -0.8597* C 15 s( 0.04%)p99.99( 99.64%)d 7.82( 0.32%) -0.0000 -0.0182 0.0087 0.0024 -0.5164 0.0057 -0.4124 -0.0035 -0.7481 0.0012 -0.0267 0.0166 -0.0298 0.0248 0.0272 315. (0.02626) BD*( 1) N 14 - C 18 ( 35.52%) 0.5960* N 14 s( 30.28%)p 2.30( 69.70%)d 0.00( 0.03%) 0.0004 -0.5502 -0.0005 0.0009 -0.5705 0.0129 -0.2611 -0.0143 0.5504 -0.0021 0.0002 0.0150 0.0042 -0.0062 0.0009 ( 64.48%) -0.8030* C 18 s( 20.18%)p 3.95( 79.66%)d 0.01( 0.15%) -0.0001 -0.4487 0.0221 -0.0008 0.6488 0.0292 0.2019 -0.0005 -0.5776 -0.0186 -0.0119 0.0316 0.0108 -0.0156 -0.0050 316. (0.02913) BD*( 1) C 15 - C 16 ( 48.94%) 0.6996* C 15 s( 36.24%)p 1.76( 63.73%)d 0.00( 0.04%) 0.0005 -0.6014 -0.0265 0.0005 -0.6528 0.0355 0.3781 0.0098 0.2565 -0.0312 0.0112 0.0082 -0.0073 -0.0109 0.0044 ( 51.06%) -0.7145* C 16 s( 23.97%)p 3.17( 75.97%)d 0.00( 0.07%) -0.0003 -0.4895 0.0048 -0.0015 0.7434 0.0125 -0.3183 0.0117 -0.3242 -0.0166 0.0161 0.0119 -0.0069 -0.0123 0.0080 317. (0.02260) BD*( 1) C 15 - O 25 ( 66.43%) 0.8151* C 15 s( 30.01%)p 2.33( 69.86%)d 0.00( 0.13%) -0.0002 0.5470 -0.0307 -0.0001 -0.5086 -0.0142 -0.3758 -0.0336 0.5446 0.0267 0.0197 -0.0228 -0.0173 0.0059 0.0062 ( 33.57%) -0.5794* O 25 s( 37.15%)p 1.68( 62.59%)d 0.01( 0.25%) -0.0000 0.6095 -0.0046 -0.0020 0.4482 0.0057 0.4212 0.0070 -0.4976 -0.0067 0.0251 -0.0259 -0.0343 -0.0064 0.0055 318. (0.00749) BD*( 1) C 16 - C 17 ( 49.12%) 0.7009* C 16 s( 26.66%)p 2.75( 73.30%)d 0.00( 0.04%) 0.0000 -0.5163 0.0085 -0.0011 -0.2366 -0.0139 -0.4566 0.0145 0.6841 0.0121 -0.0020 0.0022 0.0180 0.0072 -0.0057 ( 50.88%) -0.7133* C 17 s( 25.39%)p 2.94( 74.56%)d 0.00( 0.05%) -0.0002 -0.5039 0.0042 -0.0013 0.1474 -0.0197 0.5252 0.0207 -0.6687 0.0011 -0.0046 0.0088 0.0157 0.0034 -0.0114 319. (0.01231) BD*( 1) C 16 - H 23 ( 35.94%) 0.5995* C 16 s( 23.79%)p 3.20( 76.15%)d 0.00( 0.06%) 0.0002 -0.4877 -0.0070 0.0009 -0.6137 -0.0016 -0.0550 0.0226 -0.6175 0.0090 -0.0027 -0.0198 -0.0056 -0.0064 -0.0110 ( 64.06%) -0.8004* H 23 s(100.00%) -1.0000 -0.0021 320. (0.00963) BD*( 1) C 16 - H 24 ( 35.71%) 0.5976* C 16 s( 25.54%)p 2.91( 74.41%)d 0.00( 0.05%) -0.0001 0.5053 0.0024 -0.0010 -0.1145 0.0177 -0.8282 0.0062 -0.2111 0.0095 0.0086 0.0026 0.0067 -0.0164 -0.0117 ( 64.29%) -0.8018* H 24 s(100.00%) 1.0000 0.0016 321. (0.00897) BD*( 1) C 17 - C 18 ( 51.15%) 0.7152* C 17 s( 24.98%)p 3.00( 74.97%)d 0.00( 0.05%) 0.0002 0.4997 -0.0081 0.0011 -0.3861 0.0086 0.7622 0.0205 0.1376 -0.0151 -0.0167 -0.0055 0.0085 -0.0084 -0.0089 ( 48.85%) -0.6989* C 18 s( 28.00%)p 2.57( 71.96%)d 0.00( 0.04%) 0.0001 0.5291 -0.0068 0.0013 0.4203 0.0047 -0.7125 0.0114 -0.1866 -0.0168 -0.0133 -0.0004 0.0040 -0.0126 -0.0098 322. (0.00799) BD*( 1) C 17 - H 21 ( 36.27%) 0.6023* C 17 s( 25.41%)p 2.93( 74.53%)d 0.00( 0.06%) 0.0000 -0.5041 -0.0016 0.0008 -0.8491 0.0118 -0.1180 0.0101 0.0998 0.0139 -0.0066 0.0039 0.0005 -0.0192 0.0115 ( 63.73%) -0.7983* H 21 s(100.00%) -1.0000 -0.0009 323. (0.01000) BD*( 1) C 17 - H 22 ( 36.96%) 0.6080* C 17 s( 24.15%)p 3.14( 75.79%)d 0.00( 0.06%) -0.0001 0.4914 0.0080 -0.0010 -0.3266 0.0262 -0.3571 0.0020 -0.7232 -0.0036 0.0078 0.0150 0.0139 0.0010 0.0117 ( 63.04%) -0.7940* H 22 s(100.00%) 1.0000 0.0016 324. (0.01709) BD*( 1) C 18 - H 19 ( 37.09%) 0.6090* C 18 s( 25.78%)p 2.88( 74.15%)d 0.00( 0.07%) 0.0001 -0.5077 -0.0095 0.0007 -0.5103 0.0013 -0.5782 -0.0028 -0.3826 0.0213 -0.0164 -0.0127 -0.0146 0.0037 0.0031 ( 62.91%) -0.7932* H 19 s(100.00%) -1.0000 -0.0033 325. (0.01255) BD*( 1) C 18 - H 20 ( 36.97%) 0.6080* C 18 s( 26.08%)p 2.83( 73.86%)d 0.00( 0.07%) -0.0001 0.5106 0.0061 -0.0008 -0.3731 0.0190 0.3410 0.0035 -0.6948 0.0052 -0.0087 0.0170 -0.0139 0.0017 0.0095 ( 63.03%) -0.7939* H 20 s(100.00%) 1.0000 0.0020 326. (0.10737) BD*( 1) O 25 - H 46 ( 18.73%) 0.4328* O 25 s( 27.88%)p 2.58( 71.94%)d 0.01( 0.18%) -0.0002 0.5280 0.0010 0.0025 -0.7970 -0.0016 0.2528 -0.0216 0.1404 0.0139 -0.0371 0.0003 -0.0038 0.0082 -0.0184 ( 81.27%) -0.9015* H 46 s(100.00%) 0.9993 0.0383 327. (0.06710) BD*( 1) N 29 - C 30 ( 36.64%) 0.6053* N 29 s( 34.83%)p 1.87( 65.13%)d 0.00( 0.04%) 0.0001 -0.5902 0.0040 -0.0014 -0.2732 -0.0033 0.5477 0.0026 -0.5258 -0.0130 0.0077 -0.0091 0.0136 0.0067 0.0010 ( 63.36%) -0.7960* C 30 s( 31.70%)p 2.15( 68.17%)d 0.00( 0.13%) 0.0001 -0.5629 0.0117 0.0034 0.2112 0.0034 -0.6359 -0.0265 0.4816 0.0066 0.0158 -0.0072 0.0279 0.0134 -0.0025 328. (0.02621) BD*( 1) N 29 - C 33 ( 36.35%) 0.6029* N 29 s( 31.50%)p 2.17( 68.47%)d 0.00( 0.03%) 0.0003 -0.5613 0.0020 0.0005 0.5997 -0.0028 0.2050 -0.0160 0.5317 0.0057 -0.0088 -0.0134 -0.0056 0.0010 -0.0027 ( 63.65%) -0.7978* C 33 s( 20.87%)p 3.78( 78.98%)d 0.01( 0.15%) -0.0001 -0.4563 0.0224 -0.0008 -0.5967 -0.0173 -0.3436 -0.0238 -0.5607 -0.0186 -0.0165 -0.0285 -0.0159 -0.0100 -0.0054 329. (0.05255) BD*( 1) C 30 - C 31 ( 50.24%) 0.7088* C 30 s( 36.39%)p 1.75( 63.57%)d 0.00( 0.05%) -0.0003 0.6025 0.0299 0.0011 -0.3849 0.0310 -0.6956 0.0094 -0.0471 0.0220 0.0162 -0.0004 0.0087 -0.0052 -0.0096 ( 49.76%) -0.7054* C 31 s( 24.26%)p 3.12( 75.68%)d 0.00( 0.06%) 0.0002 0.4926 -0.0007 0.0013 0.4707 0.0138 0.7147 -0.0054 0.1546 0.0177 0.0185 0.0018 0.0049 -0.0096 -0.0122 330. (0.02073) BD*( 1) C 30 - O 40 ( 65.78%) 0.8110* C 30 s( 31.49%)p 2.17( 68.40%)d 0.00( 0.11%) 0.0002 -0.5599 0.0369 0.0010 -0.6843 -0.0333 -0.0768 0.0013 -0.4549 -0.0425 -0.0047 -0.0245 -0.0070 -0.0206 -0.0008 ( 34.22%) -0.5850* O 40 s( 40.56%)p 1.46( 59.15%)d 0.01( 0.28%) -0.0000 -0.6367 0.0153 0.0037 0.5155 0.0063 0.1178 0.0026 0.5584 0.0088 -0.0074 -0.0443 -0.0096 -0.0227 -0.0146 331. (0.38918) BD*( 2) C 30 - O 40 ( 76.73%) 0.8759* C 30 s( 0.36%)p99.99( 99.40%)d 0.66( 0.24%) 0.0005 0.0569 -0.0188 -0.0014 -0.5796 0.0448 0.3206 -0.0043 0.7438 -0.0080 0.0085 0.0100 0.0173 -0.0243 0.0361 ( 23.27%) -0.4824* O 40 s( 0.03%)p99.99( 99.79%)d 5.70( 0.18%) -0.0004 0.0113 -0.0136 0.0015 -0.7205 0.0069 0.3277 0.0002 0.6093 0.0054 -0.0023 0.0092 -0.0161 0.0184 -0.0334 332. (0.00898) BD*( 1) C 31 - C 32 ( 49.44%) 0.7031* C 31 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0000 -0.5186 0.0099 -0.0012 0.6673 0.0163 -0.1904 0.0154 0.4986 -0.0029 0.0095 -0.0149 0.0081 -0.0049 -0.0007 ( 50.56%) -0.7111* C 32 s( 25.75%)p 2.88( 74.20%)d 0.00( 0.05%) -0.0002 -0.5074 0.0050 -0.0013 -0.6302 0.0061 0.2978 0.0263 -0.5054 -0.0057 0.0062 -0.0168 0.0048 -0.0110 0.0012 333. (0.01236) BD*( 1) C 31 - H 38 ( 36.93%) 0.6077* C 31 s( 23.49%)p 3.26( 76.45%)d 0.00( 0.06%) -0.0002 0.4846 0.0057 -0.0009 0.5112 -0.0094 -0.5836 -0.0134 -0.4026 0.0162 -0.0162 -0.0143 0.0106 0.0025 -0.0048 ( 63.07%) -0.7941* H 38 s(100.00%) 1.0000 0.0019 334. (0.00973) BD*( 1) C 31 - H 39 ( 36.01%) 0.6001* C 31 s( 25.30%)p 2.95( 74.65%)d 0.00( 0.05%) -0.0001 0.5029 0.0010 -0.0009 -0.2657 0.0066 -0.3337 -0.0104 0.7512 -0.0133 0.0028 -0.0090 -0.0116 -0.0027 0.0175 ( 63.99%) -0.7999* H 39 s(100.00%) 1.0000 0.0015 335. (0.01034) BD*( 1) C 32 - C 33 ( 51.13%) 0.7151* C 32 s( 24.95%)p 3.01( 75.00%)d 0.00( 0.05%) 0.0002 0.4994 -0.0076 0.0011 0.2658 -0.0140 0.7137 0.0062 -0.4116 -0.0216 0.0133 -0.0062 -0.0131 -0.0097 -0.0059 ( 48.87%) -0.6991* C 33 s( 27.51%)p 2.63( 72.45%)d 0.00( 0.04%) 0.0001 0.5245 -0.0060 0.0013 -0.3113 -0.0152 -0.7138 0.0055 0.3430 -0.0121 0.0068 -0.0056 -0.0155 -0.0111 -0.0024 336. (0.00859) BD*( 1) C 32 - H 36 ( 36.76%) 0.6063* C 32 s( 25.24%)p 2.96( 74.71%)d 0.00( 0.06%) -0.0000 0.5024 0.0015 -0.0008 -0.2245 -0.0124 -0.6012 0.0058 -0.5786 0.0149 0.0069 0.0069 0.0197 -0.0082 0.0052 ( 63.24%) -0.7952* H 36 s(100.00%) 1.0000 0.0010 337. (0.01050) BD*( 1) C 32 - H 37 ( 37.12%) 0.6093* C 32 s( 24.00%)p 3.16( 75.93%)d 0.00( 0.06%) -0.0001 0.4899 0.0083 -0.0010 -0.6935 -0.0066 0.1972 -0.0190 0.4887 -0.0154 -0.0089 -0.0192 0.0074 0.0109 0.0003 ( 62.88%) -0.7930* H 37 s(100.00%) 1.0000 0.0017 338. (0.02084) BD*( 1) C 33 - H 34 ( 37.93%) 0.6159* C 33 s( 25.38%)p 2.94( 74.55%)d 0.00( 0.07%) -0.0001 0.5037 0.0103 -0.0007 0.4085 -0.0179 -0.1646 0.0085 -0.7424 -0.0042 -0.0043 -0.0194 0.0067 0.0052 0.0147 ( 62.07%) -0.7878* H 34 s(100.00%) 1.0000 0.0043 339. (0.01478) BD*( 1) C 33 - H 35 ( 37.23%) 0.6101* C 33 s( 26.28%)p 2.80( 73.65%)d 0.00( 0.06%) 0.0000 -0.5126 -0.0054 0.0007 0.6144 -0.0060 -0.5865 0.0159 0.1208 0.0132 0.0217 -0.0035 0.0044 0.0011 0.0120 ( 62.77%) -0.7923* H 35 s(100.00%) -1.0000 -0.0024 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 ======================================================================================== 5. BD ( 1) C 2 - C 3 65.6 309.8 65.5 308.2 1.4 116.1 131.1 2.1 6. BD ( 1) C 2 - H 41 158.4 226.4 158.0 223.8 1.0 -- -- -- 7. BD ( 1) C 2 - H 42 95.8 55.5 96.3 56.7 1.3 -- -- -- 8. BD ( 1) C 3 - C 4 116.4 354.6 118.3 353.4 2.2 -- -- -- 10. BD ( 1) C 3 - N 29 86.9 242.8 88.5 242.0 1.8 93.8 66.3 3.5 11. BD ( 1) C 4 - C 5 48.4 0.4 -- -- -- 134.4 181.7 2.9 14. BD ( 1) C 5 - C 6 79.4 69.2 81.1 67.6 2.4 100.6 251.1 1.8 16. BD ( 1) C 5 - N 14 106.0 319.9 107.7 320.7 1.9 75.6 139.3 1.6 18. BD ( 1) C 6 - H 11 145.9 43.1 144.7 42.8 1.2 -- -- -- 19. BD ( 1) C 6 - H 12 79.0 144.6 78.7 143.2 1.3 -- -- -- 23. BD ( 1) N 14 - C 15 69.0 278.8 68.8 273.0 5.5 109.1 106.5 7.4 24. BD ( 2) N 14 - C 15 69.0 278.8 40.8 30.7 87.5 41.4 39.2 87.5 25. BD ( 1) N 14 - C 18 130.7 19.9 131.4 26.3 4.8 49.9 196.5 2.6 26. BD ( 1) C 15 - C 16 110.5 334.1 107.2 327.9 6.7 67.3 157.9 4.2 27. BD ( 1) C 15 - O 25 50.3 221.4 49.3 218.1 2.7 128.9 43.3 1.7 28. BD ( 1) C 16 - C 17 142.0 69.5 143.9 60.5 5.8 40.0 256.8 5.0 29. BD ( 1) C 16 - H 23 44.0 4.1 45.4 3.0 1.6 -- -- -- 30. BD ( 1) C 16 - H 24 102.4 262.1 103.7 263.3 1.8 -- -- -- 31. BD ( 1) C 17 - C 18 78.9 118.7 82.0 115.7 4.3 103.9 301.2 3.7 33. BD ( 1) C 17 - H 22 146.7 228.4 147.4 229.8 1.0 -- -- -- 36. BD ( 1) O 25 - H 46 77.0 158.4 79.5 163.9 5.8 -- -- -- 37. BD ( 1) N 29 - C 30 51.8 294.5 48.8 296.7 3.4 125.0 108.0 6.1 38. BD ( 1) N 29 - C 33 130.8 206.9 130.6 197.6 7.1 51.0 30.9 3.6 39. BD ( 1) C 30 - C 31 98.2 237.9 91.9 242.7 8.0 78.7 55.7 3.8 40. BD ( 1) C 30 - O 40 50.0 8.7 55.4 6.0 5.8 136.6 193.0 7.4 41. BD ( 2) C 30 - O 40 50.0 8.7 40.2 149.4 83.8 128.1 335.3 96.2 42. BD ( 1) C 31 - C 32 125.9 159.0 125.1 165.6 5.5 54.0 332.6 5.2 43. BD ( 1) C 31 - H 38 116.3 311.6 116.4 310.0 1.4 -- -- -- 44. BD ( 1) C 31 - H 39 28.8 234.6 30.3 233.0 1.7 -- -- -- 45. BD ( 1) C 32 - C 33 116.1 67.7 119.6 70.7 4.4 67.0 245.3 3.9 47. BD ( 1) C 32 - H 37 56.2 164.6 56.8 165.7 1.1 -- -- -- 69. LP ( 1) O 25 -- -- 70.3 284.7 -- -- -- -- 70. LP ( 2) O 25 -- -- 35.2 52.9 -- -- -- -- 71. LP ( 1) N 29 -- -- 48.4 153.9 -- -- -- -- 72. LP ( 1) O 40 -- -- 43.6 10.9 -- -- -- -- 73. LP ( 2) O 40 -- -- 109.0 81.0 -- -- -- -- 314. BD*( 2) N 14 - C 15 69.0 278.8 40.8 30.7 87.5 41.4 39.2 87.5 326. BD*( 1) O 25 - H 46 77.0 158.4 79.5 163.9 5.8 -- -- -- 331. BD*( 2) C 30 - O 40 50.0 8.7 40.2 149.4 83.8 128.1 335.3 96.2 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 /295. BD*( 1) C 2 - C 3 0.73 0.96 0.024 1. BD ( 1) C 1 - C 2 /296. BD*( 1) C 2 - H 41 0.60 1.04 0.022 1. BD ( 1) C 1 - C 2 /297. BD*( 1) C 2 - H 42 0.69 1.04 0.024 1. BD ( 1) C 1 - C 2 /298. BD*( 1) C 3 - C 4 2.30 0.92 0.041 2. BD ( 1) C 1 - H 43 /295. BD*( 1) C 2 - C 3 3.68 0.85 0.050 3. BD ( 1) C 1 - H 44 /297. BD*( 1) C 2 - H 42 2.40 0.94 0.042 4. BD ( 1) C 1 - H 45 /296. BD*( 1) C 2 - H 41 2.90 0.93 0.046 5. BD ( 1) C 2 - C 3 / 74. RY*( 1) C 1 0.95 1.49 0.034 5. BD ( 1) C 2 - C 3 /104. RY*( 1) C 4 0.51 1.65 0.026 5. BD ( 1) C 2 - C 3 /220. RY*( 2) N 29 0.51 2.06 0.029 5. BD ( 1) C 2 - C 3 /291. BD*( 1) C 1 - C 2 0.56 1.00 0.021 5. BD ( 1) C 2 - C 3 /292. BD*( 1) C 1 - H 43 1.12 1.09 0.031 5. BD ( 1) C 2 - C 3 /298. BD*( 1) C 3 - C 4 0.72 0.94 0.023 5. BD ( 1) C 2 - C 3 /299. BD*( 1) C 3 - H 28 0.84 1.05 0.027 5. BD ( 1) C 2 - C 3 /301. BD*( 1) C 4 - C 5 1.01 0.94 0.028 5. BD ( 1) C 2 - C 3 /327. BD*( 1) N 29 - C 30 2.49 1.10 0.047 6. BD ( 1) C 2 - H 41 / 75. RY*( 2) C 1 0.51 1.43 0.024 6. BD ( 1) C 2 - H 41 / 95. RY*( 2) C 3 0.53 1.60 0.026 6. BD ( 1) C 2 - H 41 /294. BD*( 1) C 1 - H 45 2.38 0.96 0.043 6. BD ( 1) C 2 - H 41 /299. BD*( 1) C 3 - H 28 2.42 0.94 0.043 7. BD ( 1) C 2 - H 42 / 75. RY*( 2) C 1 0.73 1.43 0.029 7. BD ( 1) C 2 - H 42 /293. BD*( 1) C 1 - H 44 2.89 0.96 0.047 7. BD ( 1) C 2 - H 42 /300. BD*( 1) C 3 - N 29 5.03 0.81 0.057 8. BD ( 1) C 3 - C 4 / 85. RY*( 2) C 2 0.76 1.53 0.031 8. BD ( 1) C 3 - C 4 /114. RY*( 1) C 5 0.61 1.64 0.028 8. BD ( 1) C 3 - C 4 /116. RY*( 3) C 5 0.93 1.57 0.034 8. BD ( 1) C 3 - C 4 /219. RY*( 1) N 29 1.29 1.59 0.041 8. BD ( 1) C 3 - C 4 /291. BD*( 1) C 1 - C 2 1.79 1.00 0.038 8. BD ( 1) C 3 - C 4 /295. BD*( 1) C 2 - C 3 0.78 0.98 0.025 8. BD ( 1) C 3 - C 4 /301. BD*( 1) C 4 - C 5 0.62 0.94 0.022 8. BD ( 1) C 3 - C 4 /302. BD*( 1) C 4 - H 26 0.53 1.03 0.021 8. BD ( 1) C 3 - C 4 /303. BD*( 1) C 4 - H 27 0.55 1.04 0.021 8. BD ( 1) C 3 - C 4 /306. BD*( 1) C 5 - N 14 2.05 0.89 0.038 8. BD ( 1) C 3 - C 4 /328. BD*( 1) N 29 - C 33 0.87 0.92 0.025 9. BD ( 1) C 3 - H 28 / 85. RY*( 2) C 2 0.55 1.44 0.025 9. BD ( 1) C 3 - H 28 /105. RY*( 2) C 4 0.67 1.32 0.027 9. BD ( 1) C 3 - H 28 /295. BD*( 1) C 2 - C 3 0.57 0.88 0.020 9. BD ( 1) C 3 - H 28 /296. BD*( 1) C 2 - H 41 2.74 0.96 0.046 9. BD ( 1) C 3 - H 28 /302. BD*( 1) C 4 - H 26 1.27 0.94 0.031 9. BD ( 1) C 3 - H 28 /328. BD*( 1) N 29 - C 33 3.62 0.83 0.049 10. BD ( 1) C 3 - N 29 / 84. RY*( 1) C 2 0.51 1.79 0.027 10. BD ( 1) C 3 - N 29 /104. RY*( 1) C 4 0.53 1.78 0.027 10. BD ( 1) C 3 - N 29 /229. RY*( 1) C 30 1.59 1.61 0.045 10. BD ( 1) C 3 - N 29 /297. BD*( 1) C 2 - H 42 0.82 1.19 0.028 10. BD ( 1) C 3 - N 29 /303. BD*( 1) C 4 - H 27 0.51 1.18 0.022 10. BD ( 1) C 3 - N 29 /327. BD*( 1) N 29 - C 30 1.67 1.23 0.041 10. BD ( 1) C 3 - N 29 /328. BD*( 1) N 29 - C 33 0.57 1.06 0.022 10. BD ( 1) C 3 - N 29 /329. BD*( 1) C 30 - C 31 2.14 1.12 0.044 10. BD ( 1) C 3 - N 29 /335. BD*( 1) C 32 - C 33 0.53 1.10 0.021 11. BD ( 1) C 4 - C 5 / 94. RY*( 1) C 3 1.36 1.67 0.043 11. BD ( 1) C 4 - C 5 /125. RY*( 2) C 6 0.85 1.52 0.032 11. BD ( 1) C 4 - C 5 /150. RY*( 1) N 14 1.29 1.60 0.041 11. BD ( 1) C 4 - C 5 /295. BD*( 1) C 2 - C 3 1.05 0.99 0.029 11. BD ( 1) C 4 - C 5 /298. BD*( 1) C 3 - C 4 0.58 0.95 0.021 11. BD ( 1) C 4 - C 5 /304. BD*( 1) C 5 - C 6 0.93 0.97 0.027 11. BD ( 1) C 4 - C 5 /305. BD*( 1) C 5 - H 13 0.78 1.06 0.026 11. BD ( 1) C 4 - C 5 /307. BD*( 1) C 6 - C 7 1.91 1.00 0.039 11. BD ( 1) C 4 - C 5 /313. BD*( 1) N 14 - C 15 0.82 1.10 0.027 11. BD ( 1) C 4 - C 5 /314. BD*( 2) N 14 - C 15 1.53 0.55 0.028 12. BD ( 1) C 4 - H 26 / 96. RY*( 3) C 3 0.82 1.39 0.030 12. BD ( 1) C 4 - H 26 /299. BD*( 1) C 3 - H 28 1.20 0.96 0.030 12. BD ( 1) C 4 - H 26 /300. BD*( 1) C 3 - N 29 1.11 0.84 0.027 12. BD ( 1) C 4 - H 26 /304. BD*( 1) C 5 - C 6 2.13 0.88 0.039 12. BD ( 1) C 4 - H 26 /306. BD*( 1) C 5 - N 14 1.08 0.81 0.027 13. BD ( 1) C 4 - H 27 /300. BD*( 1) C 3 - N 29 1.91 0.83 0.036 13. BD ( 1) C 4 - H 27 /305. BD*( 1) C 5 - H 13 1.77 0.96 0.037 14. BD ( 1) C 5 - C 6 /104. RY*( 1) C 4 1.42 1.66 0.044 14. BD ( 1) C 5 - C 6 /134. RY*( 1) C 7 0.96 1.49 0.034 14. BD ( 1) C 5 - C 6 /150. RY*( 1) N 14 0.60 1.61 0.028 14. BD ( 1) C 5 - C 6 /301. BD*( 1) C 4 - C 5 0.81 0.96 0.025 14. BD ( 1) C 5 - C 6 /302. BD*( 1) C 4 - H 26 0.95 1.05 0.028 14. BD ( 1) C 5 - C 6 /305. BD*( 1) C 5 - H 13 1.02 1.07 0.029 14. BD ( 1) C 5 - C 6 /307. BD*( 1) C 6 - C 7 0.54 1.00 0.021 14. BD ( 1) C 5 - C 6 /310. BD*( 1) C 7 - H 8 1.10 1.09 0.031 14. BD ( 1) C 5 - C 6 /313. BD*( 1) N 14 - C 15 2.31 1.11 0.045 14. BD ( 1) C 5 - C 6 /314. BD*( 2) N 14 - C 15 0.79 0.56 0.020 15. BD ( 1) C 5 - H 13 /125. RY*( 2) C 6 0.65 1.44 0.027 15. BD ( 1) C 5 - H 13 /151. RY*( 2) N 14 0.57 2.05 0.031 15. BD ( 1) C 5 - H 13 /301. BD*( 1) C 4 - C 5 0.54 0.87 0.019 15. BD ( 1) C 5 - H 13 /303. BD*( 1) C 4 - H 27 1.76 0.97 0.037 15. BD ( 1) C 5 - H 13 /304. BD*( 1) C 5 - C 6 0.66 0.89 0.022 15. BD ( 1) C 5 - H 13 /308. BD*( 1) C 6 - H 11 2.54 0.97 0.044 15. BD ( 1) C 5 - H 13 /315. BD*( 1) N 14 - C 18 4.28 0.80 0.052 15. BD ( 1) C 5 - H 13 /326. BD*( 1) O 25 - H 46 0.68 0.89 0.022 16. BD ( 1) C 5 - N 14 /106. RY*( 3) C 4 0.55 1.59 0.027 16. BD ( 1) C 5 - N 14 /124. RY*( 1) C 6 0.53 1.80 0.028 16. BD ( 1) C 5 - N 14 /160. RY*( 1) C 15 1.39 1.50 0.041 16. BD ( 1) C 5 - N 14 /298. BD*( 1) C 3 - C 4 0.87 1.10 0.028 16. BD ( 1) C 5 - N 14 /309. BD*( 1) C 6 - H 12 0.78 1.21 0.028 16. BD ( 1) C 5 - N 14 /313. BD*( 1) N 14 - C 15 2.04 1.26 0.046 16. BD ( 1) C 5 - N 14 /315. BD*( 1) N 14 - C 18 0.65 1.04 0.023 16. BD ( 1) C 5 - N 14 /316. BD*( 1) C 15 - C 16 2.32 1.13 0.046 16. BD ( 1) C 5 - N 14 /321. BD*( 1) C 17 - C 18 0.54 1.11 0.022 17. BD ( 1) C 6 - C 7 /114. RY*( 1) C 5 0.81 1.64 0.033 17. BD ( 1) C 6 - C 7 /301. BD*( 1) C 4 - C 5 2.20 0.94 0.041 17. BD ( 1) C 6 - C 7 /304. BD*( 1) C 5 - C 6 0.70 0.96 0.023 17. BD ( 1) C 6 - C 7 /308. BD*( 1) C 6 - H 11 0.60 1.04 0.022 17. BD ( 1) C 6 - C 7 /309. BD*( 1) C 6 - H 12 0.74 1.04 0.025 17. BD ( 1) C 6 - C 7 /310. BD*( 1) C 7 - H 8 0.50 1.07 0.021 18. BD ( 1) C 6 - H 11 /135. RY*( 2) C 7 0.57 1.42 0.025 18. BD ( 1) C 6 - H 11 /305. BD*( 1) C 5 - H 13 2.35 0.95 0.042 18. BD ( 1) C 6 - H 11 /311. BD*( 1) C 7 - H 9 2.40 0.96 0.043 19. BD ( 1) C 6 - H 12 /135. RY*( 2) C 7 0.75 1.41 0.029 19. BD ( 1) C 6 - H 12 /306. BD*( 1) C 5 - N 14 5.41 0.79 0.058 19. BD ( 1) C 6 - H 12 /312. BD*( 1) C 7 - H 10 2.85 0.95 0.047 20. BD ( 1) C 7 - H 8 /304. BD*( 1) C 5 - C 6 3.76 0.85 0.050 21. BD ( 1) C 7 - H 9 /308. BD*( 1) C 6 - H 11 2.86 0.93 0.046 22. BD ( 1) C 7 - H 10 /309. BD*( 1) C 6 - H 12 2.50 0.94 0.043 23. BD ( 1) N 14 - C 15 /114. RY*( 1) C 5 1.59 1.96 0.050 23. BD ( 1) N 14 - C 15 /170. RY*( 1) C 16 0.56 1.78 0.028 23. BD ( 1) N 14 - C 15 /190. RY*( 1) C 18 0.60 1.89 0.030 23. BD ( 1) N 14 - C 15 /306. BD*( 1) C 5 - N 14 2.27 1.21 0.047 23. BD ( 1) N 14 - C 15 /315. BD*( 1) N 14 - C 18 1.21 1.19 0.034 23. BD ( 1) N 14 - C 15 /316. BD*( 1) C 15 - C 16 0.83 1.28 0.029 24. BD ( 2) N 14 - C 15 /115. RY*( 2) C 5 1.17 1.42 0.037 24. BD ( 2) N 14 - C 15 /191. RY*( 2) C 18 0.52 1.39 0.024 24. BD ( 2) N 14 - C 15 /207. RY*( 2) O 25 0.66 1.39 0.027 24. BD ( 2) N 14 - C 15 /301. BD*( 1) C 4 - C 5 3.77 0.74 0.047 24. BD ( 2) N 14 - C 15 /304. BD*( 1) C 5 - C 6 1.62 0.76 0.031 24. BD ( 2) N 14 - C 15 /314. BD*( 2) N 14 - C 15 1.34 0.34 0.021 24. BD ( 2) N 14 - C 15 /319. BD*( 1) C 16 - H 23 1.45 0.83 0.031 24. BD ( 2) N 14 - C 15 /320. BD*( 1) C 16 - H 24 1.00 0.84 0.026 24. BD ( 2) N 14 - C 15 /324. BD*( 1) C 18 - H 19 3.11 0.83 0.046 24. BD ( 2) N 14 - C 15 /325. BD*( 1) C 18 - H 20 2.07 0.84 0.037 25. BD ( 1) N 14 - C 18 /114. RY*( 1) C 5 1.66 1.79 0.049 25. BD ( 1) N 14 - C 18 /162. RY*( 3) C 15 1.45 1.91 0.047 25. BD ( 1) N 14 - C 18 /306. BD*( 1) C 5 - N 14 0.84 1.04 0.026 25. BD ( 1) N 14 - C 18 /313. BD*( 1) N 14 - C 15 1.71 1.24 0.041 25. BD ( 1) N 14 - C 18 /317. BD*( 1) C 15 - O 25 7.15 1.16 0.081 25. BD ( 1) N 14 - C 18 /322. BD*( 1) C 17 - H 21 0.86 1.21 0.029 26. BD ( 1) C 15 - C 16 /151. RY*( 2) N 14 1.38 2.20 0.049 26. BD ( 1) C 15 - C 16 /206. RY*( 1) O 25 1.04 1.87 0.040 26. BD ( 1) C 15 - C 16 /306. BD*( 1) C 5 - N 14 5.52 0.97 0.065 26. BD ( 1) C 15 - C 16 /313. BD*( 1) N 14 - C 15 0.95 1.17 0.030 26. BD ( 1) C 15 - C 16 /322. BD*( 1) C 17 - H 21 1.53 1.14 0.037 26. BD ( 1) C 15 - C 16 /326. BD*( 1) O 25 - H 46 3.15 1.03 0.052 27. BD ( 1) C 15 - O 25 /160. RY*( 1) C 15 0.74 1.78 0.032 27. BD ( 1) C 15 - O 25 /290. RY*( 1) H 46 0.75 1.89 0.034 27. BD ( 1) C 15 - O 25 /313. BD*( 1) N 14 - C 15 0.81 1.54 0.032 27. BD ( 1) C 15 - O 25 /315. BD*( 1) N 14 - C 18 1.73 1.32 0.043 28. BD ( 1) C 16 - C 17 /315. BD*( 1) N 14 - C 18 1.68 0.89 0.035 28. BD ( 1) C 16 - C 17 /317. BD*( 1) C 15 - O 25 5.14 1.03 0.065 28. BD ( 1) C 16 - C 17 /319. BD*( 1) C 16 - H 23 0.64 1.04 0.023 28. BD ( 1) C 16 - C 17 /320. BD*( 1) C 16 - H 24 0.56 1.06 0.022 28. BD ( 1) C 16 - C 17 /322. BD*( 1) C 17 - H 21 0.55 1.07 0.022 28. BD ( 1) C 16 - C 17 /325. BD*( 1) C 18 - H 20 1.46 1.05 0.035 29. BD ( 1) C 16 - H 23 /180. RY*( 1) C 17 0.75 1.52 0.030 29. BD ( 1) C 16 - H 23 /313. BD*( 1) N 14 - C 15 0.81 1.02 0.026 29. BD ( 1) C 16 - H 23 /314. BD*( 2) N 14 - C 15 6.96 0.47 0.055 29. BD ( 1) C 16 - H 23 /323. BD*( 1) C 17 - H 22 1.68 0.97 0.036 30. BD ( 1) C 16 - H 24 /313. BD*( 1) N 14 - C 15 2.49 1.02 0.045 30. BD ( 1) C 16 - H 24 /314. BD*( 2) N 14 - C 15 3.10 0.47 0.037 30. BD ( 1) C 16 - H 24 /321. BD*( 1) C 17 - C 18 1.44 0.87 0.032 31. BD ( 1) C 17 - C 18 /172. RY*( 3) C 16 0.54 1.53 0.026 31. BD ( 1) C 17 - C 18 /306. BD*( 1) C 5 - N 14 3.18 0.91 0.048 31. BD ( 1) C 17 - C 18 /316. BD*( 1) C 15 - C 16 0.73 0.98 0.024 31. BD ( 1) C 17 - C 18 /317. BD*( 1) C 15 - O 25 0.58 1.03 0.022 31. BD ( 1) C 17 - C 18 /320. BD*( 1) C 16 - H 24 1.69 1.07 0.038 31. BD ( 1) C 17 - C 18 /322. BD*( 1) C 17 - H 21 0.51 1.08 0.021 31. BD ( 1) C 17 - C 18 /324. BD*( 1) C 18 - H 19 0.61 1.06 0.023 31. BD ( 1) C 17 - C 18 /325. BD*( 1) C 18 - H 20 0.57 1.06 0.022 32. BD ( 1) C 17 - H 21 /315. BD*( 1) N 14 - C 18 1.93 0.80 0.035 32. BD ( 1) C 17 - H 21 /316. BD*( 1) C 15 - C 16 1.47 0.88 0.032 33. BD ( 1) C 17 - H 22 /170. RY*( 1) C 16 0.84 1.38 0.031 33. BD ( 1) C 17 - H 22 /190. RY*( 1) C 18 0.74 1.49 0.030 33. BD ( 1) C 17 - H 22 /319. BD*( 1) C 16 - H 23 2.21 0.95 0.041 33. BD ( 1) C 17 - H 22 /324. BD*( 1) C 18 - H 19 2.00 0.95 0.039 34. BD ( 1) C 18 - H 19 /150. RY*( 1) N 14 0.72 1.53 0.030 34. BD ( 1) C 18 - H 19 /180. RY*( 1) C 17 0.98 1.53 0.035 34. BD ( 1) C 18 - H 19 /313. BD*( 1) N 14 - C 15 1.19 1.03 0.032 34. BD ( 1) C 18 - H 19 /314. BD*( 2) N 14 - C 15 1.65 0.48 0.028 34. BD ( 1) C 18 - H 19 /323. BD*( 1) C 17 - H 22 1.55 0.99 0.035 35. BD ( 1) C 18 - H 20 /150. RY*( 1) N 14 0.55 1.54 0.026 35. BD ( 1) C 18 - H 20 /180. RY*( 1) C 17 0.52 1.53 0.025 35. BD ( 1) C 18 - H 20 /313. BD*( 1) N 14 - C 15 1.75 1.04 0.038 35. BD ( 1) C 18 - H 20 /314. BD*( 2) N 14 - C 15 1.44 0.49 0.026 35. BD ( 1) C 18 - H 20 /318. BD*( 1) C 16 - C 17 1.32 0.89 0.031 36. BD ( 1) O 25 - H 46 /160. RY*( 1) C 15 3.37 1.52 0.064 36. BD ( 1) O 25 - H 46 /164. RY*( 5) C 15 0.84 3.07 0.046 36. BD ( 1) O 25 - H 46 /314. BD*( 2) N 14 - C 15 0.81 0.72 0.023 36. BD ( 1) O 25 - H 46 /316. BD*( 1) C 15 - C 16 5.45 1.14 0.070 36. BD ( 1) O 25 - H 46 /331. BD*( 2) C 30 - O 40 1.23 0.77 0.030 37. BD ( 1) N 29 - C 30 / 94. RY*( 1) C 3 1.43 1.90 0.047 37. BD ( 1) N 29 - C 30 / 96. RY*( 3) C 3 0.56 1.72 0.028 37. BD ( 1) N 29 - C 30 /259. RY*( 1) C 33 0.94 1.86 0.038 37. BD ( 1) N 29 - C 30 /295. BD*( 1) C 2 - C 3 0.92 1.22 0.030 37. BD ( 1) N 29 - C 30 /300. BD*( 1) C 3 - N 29 1.83 1.16 0.042 37. BD ( 1) N 29 - C 30 /328. BD*( 1) N 29 - C 33 1.22 1.16 0.034 37. BD ( 1) N 29 - C 30 /330. BD*( 1) C 30 - O 40 0.62 1.37 0.026 37. BD ( 1) N 29 - C 30 /339. BD*( 1) C 33 - H 35 0.53 1.31 0.024 38. BD ( 1) N 29 - C 33 / 94. RY*( 1) C 3 1.62 1.78 0.048 38. BD ( 1) N 29 - C 33 /230. RY*( 2) C 30 0.88 1.89 0.037 38. BD ( 1) N 29 - C 33 /232. RY*( 4) C 30 0.71 2.35 0.037 38. BD ( 1) N 29 - C 33 /300. BD*( 1) C 3 - N 29 0.82 1.04 0.026 38. BD ( 1) N 29 - C 33 /327. BD*( 1) N 29 - C 30 1.27 1.22 0.036 38. BD ( 1) N 29 - C 33 /330. BD*( 1) C 30 - O 40 4.80 1.25 0.069 38. BD ( 1) N 29 - C 33 /336. BD*( 1) C 32 - H 36 1.06 1.20 0.032 39. BD ( 1) C 30 - C 31 /222. RY*( 4) N 29 0.70 2.16 0.035 39. BD ( 1) C 30 - C 31 /275. RY*( 1) O 40 1.31 2.00 0.046 39. BD ( 1) C 30 - C 31 /300. BD*( 1) C 3 - N 29 5.00 0.95 0.062 39. BD ( 1) C 30 - C 31 /330. BD*( 1) C 30 - O 40 0.58 1.16 0.023 39. BD ( 1) C 30 - C 31 /334. BD*( 1) C 31 - H 39 0.52 1.10 0.021 39. BD ( 1) C 30 - C 31 /335. BD*( 1) C 32 - C 33 0.54 1.00 0.021 39. BD ( 1) C 30 - C 31 /336. BD*( 1) C 32 - H 36 1.50 1.11 0.037 40. BD ( 1) C 30 - O 40 /229. RY*( 1) C 30 1.19 1.90 0.043 40. BD ( 1) C 30 - O 40 /326. BD*( 1) O 25 - H 46 2.06 1.39 0.049 40. BD ( 1) C 30 - O 40 /327. BD*( 1) N 29 - C 30 0.80 1.53 0.032 40. BD ( 1) C 30 - O 40 /328. BD*( 1) N 29 - C 33 1.67 1.35 0.043 40. BD ( 1) C 30 - O 40 /329. BD*( 1) C 30 - C 31 0.87 1.42 0.032 41. BD ( 2) C 30 - O 40 /326. BD*( 1) O 25 - H 46 14.76 0.74 0.095 41. BD ( 2) C 30 - O 40 /331. BD*( 2) C 30 - O 40 2.17 0.37 0.028 41. BD ( 2) C 30 - O 40 /333. BD*( 1) C 31 - H 38 0.79 0.83 0.023 42. BD ( 1) C 31 - C 32 /328. BD*( 1) N 29 - C 33 1.39 0.91 0.032 42. BD ( 1) C 31 - C 32 /330. BD*( 1) C 30 - O 40 5.20 1.12 0.068 42. BD ( 1) C 31 - C 32 /333. BD*( 1) C 31 - H 38 0.60 1.03 0.022 42. BD ( 1) C 31 - C 32 /334. BD*( 1) C 31 - H 39 0.58 1.06 0.022 42. BD ( 1) C 31 - C 32 /336. BD*( 1) C 32 - H 36 0.58 1.07 0.022 42. BD ( 1) C 31 - C 32 /339. BD*( 1) C 33 - H 35 1.55 1.06 0.036 43. BD ( 1) C 31 - H 38 /249. RY*( 1) C 32 0.76 1.53 0.031 43. BD ( 1) C 31 - H 38 /327. BD*( 1) N 29 - C 30 0.81 1.00 0.026 43. BD ( 1) C 31 - H 38 /331. BD*( 2) C 30 - O 40 6.47 0.49 0.056 43. BD ( 1) C 31 - H 38 /337. BD*( 1) C 32 - H 37 1.72 0.97 0.037 44. BD ( 1) C 31 - H 39 /327. BD*( 1) N 29 - C 30 2.01 1.00 0.040 44. BD ( 1) C 31 - H 39 /331. BD*( 2) C 30 - O 40 3.18 0.49 0.039 44. BD ( 1) C 31 - H 39 /335. BD*( 1) C 32 - C 33 1.49 0.87 0.032 45. BD ( 1) C 32 - C 33 /241. RY*( 3) C 31 0.78 1.45 0.030 45. BD ( 1) C 32 - C 33 /300. BD*( 1) C 3 - N 29 3.75 0.92 0.053 45. BD ( 1) C 32 - C 33 /329. BD*( 1) C 30 - C 31 0.77 0.98 0.025 45. BD ( 1) C 32 - C 33 /334. BD*( 1) C 31 - H 39 1.77 1.07 0.039 45. BD ( 1) C 32 - C 33 /338. BD*( 1) C 33 - H 34 0.51 1.04 0.020 45. BD ( 1) C 32 - C 33 /339. BD*( 1) C 33 - H 35 0.66 1.06 0.024 46. BD ( 1) C 32 - H 36 /240. RY*( 2) C 31 0.63 1.37 0.026 46. BD ( 1) C 32 - H 36 /328. BD*( 1) N 29 - C 33 1.99 0.82 0.036 46. BD ( 1) C 32 - H 36 /329. BD*( 1) C 30 - C 31 1.48 0.89 0.033 47. BD ( 1) C 32 - H 37 /239. RY*( 1) C 31 0.84 1.45 0.031 47. BD ( 1) C 32 - H 37 /259. RY*( 1) C 33 0.75 1.51 0.030 47. BD ( 1) C 32 - H 37 /333. BD*( 1) C 31 - H 38 2.25 0.94 0.041 47. BD ( 1) C 32 - H 37 /338. BD*( 1) C 33 - H 34 2.27 0.94 0.041 48. BD ( 1) C 33 - H 34 /219. RY*( 1) N 29 0.86 1.50 0.032 48. BD ( 1) C 33 - H 34 /249. RY*( 1) C 32 0.87 1.55 0.033 48. BD ( 1) C 33 - H 34 /327. BD*( 1) N 29 - C 30 0.81 1.01 0.026 48. BD ( 1) C 33 - H 34 /337. BD*( 1) C 32 - H 37 1.71 0.98 0.037 49. BD ( 1) C 33 - H 35 /219. RY*( 1) N 29 0.59 1.51 0.027 49. BD ( 1) C 33 - H 35 /327. BD*( 1) N 29 - C 30 2.02 1.02 0.041 49. BD ( 1) C 33 - H 35 /332. BD*( 1) C 31 - C 32 1.46 0.90 0.032 50. CR ( 1) C 1 / 85. RY*( 2) C 2 0.78 10.97 0.082 51. CR ( 1) C 2 / 76. RY*( 3) C 1 1.17 10.67 0.100 51. CR ( 1) C 2 / 94. RY*( 1) C 3 0.71 11.11 0.079 51. CR ( 1) C 2 / 95. RY*( 2) C 3 0.53 11.16 0.069 52. CR ( 1) C 3 / 86. RY*( 3) C 2 0.70 11.09 0.078 52. CR ( 1) C 3 /106. RY*( 3) C 4 0.61 10.94 0.073 52. CR ( 1) C 3 /327. BD*( 1) N 29 - C 30 0.68 10.60 0.077 52. CR ( 1) C 3 /328. BD*( 1) N 29 - C 33 0.75 10.43 0.079 53. CR ( 1) C 4 /115. RY*( 2) C 5 0.88 11.10 0.088 54. CR ( 1) C 5 /105. RY*( 2) C 4 0.78 10.93 0.083 54. CR ( 1) C 5 /126. RY*( 3) C 6 0.65 11.12 0.076 54. CR ( 1) C 5 /149. RY*( 1) H 13 0.61 10.92 0.073 54. CR ( 1) C 5 /313. BD*( 1) N 14 - C 15 0.79 10.61 0.082 54. CR ( 1) C 5 /315. BD*( 1) N 14 - C 18 0.67 10.40 0.075 55. CR ( 1) C 6 /115. RY*( 2) C 5 0.72 11.09 0.080 55. CR ( 1) C 6 /136. RY*( 3) C 7 1.20 10.67 0.101 56. CR ( 1) C 7 /125. RY*( 2) C 6 0.78 10.96 0.083 57. CR ( 1) N 14 /116. RY*( 3) C 5 1.37 15.22 0.129 57. CR ( 1) N 14 /160. RY*( 1) C 15 2.64 14.99 0.178 57. CR ( 1) N 14 /162. RY*( 3) C 15 0.60 15.41 0.086 57. CR ( 1) N 14 /192. RY*( 3) C 18 0.95 15.17 0.107 57. CR ( 1) N 14 /313. BD*( 1) N 14 - C 15 0.50 14.74 0.078 57. CR ( 1) N 14 /317. BD*( 1) C 15 - O 25 0.91 14.66 0.104 58. CR ( 1) C 15 /153. RY*( 4) N 14 0.50 12.02 0.069 58. CR ( 1) C 15 /172. RY*( 3) C 16 1.01 11.13 0.095 58. CR ( 1) C 15 /306. BD*( 1) C 5 - N 14 1.61 10.51 0.117 58. CR ( 1) C 15 /315. BD*( 1) N 14 - C 18 0.92 10.50 0.088 58. CR ( 1) C 15 /317. BD*( 1) C 15 - O 25 0.52 10.64 0.067 58. CR ( 1) C 15 /326. BD*( 1) O 25 - H 46 1.05 10.58 0.097 59. CR ( 1) C 16 /162. RY*( 3) C 15 1.15 11.26 0.102 59. CR ( 1) C 16 /182. RY*( 3) C 17 0.86 10.77 0.086 59. CR ( 1) C 16 /204. RY*( 1) H 23 0.50 10.72 0.065 59. CR ( 1) C 16 /205. RY*( 1) H 24 0.52 10.70 0.067 59. CR ( 1) C 16 /317. BD*( 1) C 15 - O 25 0.77 10.50 0.081 61. CR ( 1) C 18 /181. RY*( 2) C 17 0.51 10.99 0.067 61. CR ( 1) C 18 /182. RY*( 3) C 17 0.69 10.81 0.077 61. CR ( 1) C 18 /306. BD*( 1) C 5 - N 14 0.74 10.42 0.079 61. CR ( 1) C 18 /313. BD*( 1) N 14 - C 15 0.66 10.62 0.075 62. CR ( 1) O 25 /160. RY*( 1) C 15 3.73 19.74 0.243 62. CR ( 1) O 25 /290. RY*( 1) H 46 0.94 19.85 0.122 62. CR ( 1) O 25 /313. BD*( 1) N 14 - C 15 0.85 19.50 0.116 63. CR ( 1) N 29 / 96. RY*( 3) C 3 1.62 15.08 0.139 63. CR ( 1) N 29 /230. RY*( 2) C 30 2.71 15.38 0.182 63. CR ( 1) N 29 /261. RY*( 3) C 33 1.08 15.12 0.114 63. CR ( 1) N 29 /330. BD*( 1) C 30 - O 40 0.68 14.74 0.090 64. CR ( 1) C 30 /221. RY*( 3) N 29 0.55 11.98 0.072 64. CR ( 1) C 30 /241. RY*( 3) C 31 1.11 11.03 0.099 64. CR ( 1) C 30 /300. BD*( 1) C 3 - N 29 1.37 10.50 0.108 64. CR ( 1) C 30 /328. BD*( 1) N 29 - C 33 0.96 10.49 0.090 65. CR ( 1) C 31 /230. RY*( 2) C 30 0.82 11.23 0.086 65. CR ( 1) C 31 /251. RY*( 3) C 32 0.78 10.74 0.082 65. CR ( 1) C 31 /274. RY*( 1) H 39 0.50 10.70 0.066 65. CR ( 1) C 31 /330. BD*( 1) C 30 - O 40 0.91 10.60 0.088 66. CR ( 1) C 32 /240. RY*( 2) C 31 0.51 10.93 0.067 67. CR ( 1) C 33 /251. RY*( 3) C 32 0.87 10.78 0.086 67. CR ( 1) C 33 /270. RY*( 1) H 35 0.51 10.82 0.066 67. CR ( 1) C 33 /300. BD*( 1) C 3 - N 29 0.85 10.42 0.085 67. CR ( 1) C 33 /327. BD*( 1) N 29 - C 30 0.60 10.60 0.073 68. CR ( 1) O 40 /229. RY*( 1) C 30 5.66 19.78 0.300 68. CR ( 1) O 40 /326. BD*( 1) O 25 - H 46 1.40 19.26 0.151 68. CR ( 1) O 40 /327. BD*( 1) N 29 - C 30 0.62 19.40 0.100 68. CR ( 1) O 40 /329. BD*( 1) C 30 - C 31 0.73 19.29 0.108 69. LP ( 1) O 25 /160. RY*( 1) C 15 4.98 1.30 0.072 69. LP ( 1) O 25 /290. RY*( 1) H 46 0.86 1.41 0.031 69. LP ( 1) O 25 /313. BD*( 1) N 14 - C 15 14.15 1.06 0.109 69. LP ( 1) O 25 /316. BD*( 1) C 15 - C 16 1.63 0.93 0.035 70. LP ( 2) O 25 /161. RY*( 2) C 15 2.04 2.21 0.064 70. LP ( 2) O 25 /314. BD*( 2) N 14 - C 15 70.64 0.30 0.132 70. LP ( 2) O 25 /326. BD*( 1) O 25 - H 46 1.06 0.72 0.026 71. LP ( 1) N 29 / 95. RY*( 2) C 3 0.75 1.36 0.032 71. LP ( 1) N 29 / 97. RY*( 4) C 3 0.52 2.07 0.033 71. LP ( 1) N 29 /231. RY*( 3) C 30 2.22 2.18 0.069 71. LP ( 1) N 29 /236. RY*( 8) C 30 0.52 2.06 0.033 71. LP ( 1) N 29 /260. RY*( 2) C 33 0.76 1.35 0.032 71. LP ( 1) N 29 /262. RY*( 4) C 33 0.56 2.09 0.034 71. LP ( 1) N 29 /295. BD*( 1) C 2 - C 3 0.66 0.63 0.020 71. LP ( 1) N 29 /298. BD*( 1) C 3 - C 4 6.36 0.59 0.061 71. LP ( 1) N 29 /299. BD*( 1) C 3 - H 28 1.98 0.70 0.037 71. LP ( 1) N 29 /328. BD*( 1) N 29 - C 33 0.77 0.58 0.021 71. LP ( 1) N 29 /331. BD*( 2) C 30 - O 40 85.65 0.25 0.130 71. LP ( 1) N 29 /338. BD*( 1) C 33 - H 34 5.26 0.70 0.060 71. LP ( 1) N 29 /339. BD*( 1) C 33 - H 35 2.65 0.72 0.043 72. LP ( 1) O 40 /229. RY*( 1) C 30 11.48 1.56 0.121 72. LP ( 1) O 40 /305. BD*( 1) C 5 - H 13 0.99 1.14 0.030 72. LP ( 1) O 40 /326. BD*( 1) O 25 - H 46 29.19 1.05 0.157 72. LP ( 1) O 40 /327. BD*( 1) N 29 - C 30 1.97 1.18 0.043 72. LP ( 1) O 40 /329. BD*( 1) C 30 - C 31 2.14 1.08 0.043 72. LP ( 1) O 40 /331. BD*( 2) C 30 - O 40 1.29 0.68 0.029 73. LP ( 2) O 40 /230. RY*( 2) C 30 0.89 1.45 0.033 73. LP ( 2) O 40 /232. RY*( 4) C 30 0.74 1.91 0.034 73. LP ( 2) O 40 /233. RY*( 5) C 30 1.29 2.25 0.049 73. LP ( 2) O 40 /305. BD*( 1) C 5 - H 13 2.30 0.72 0.037 73. LP ( 2) O 40 /327. BD*( 1) N 29 - C 30 21.20 0.77 0.115 73. LP ( 2) O 40 /329. BD*( 1) C 30 - C 31 16.71 0.66 0.095 314. BD*( 2) N 14 - C 15 /157. RY*( 8) N 14 0.98 1.98 0.096 314. BD*( 2) N 14 - C 15 /161. RY*( 2) C 15 1.77 1.91 0.125 314. BD*( 2) N 14 - C 15 /207. RY*( 2) O 25 0.73 1.05 0.060 314. BD*( 2) N 14 - C 15 /301. BD*( 1) C 4 - C 5 0.62 0.40 0.033 314. BD*( 2) N 14 - C 15 /319. BD*( 1) C 16 - H 23 1.23 0.49 0.052 314. BD*( 2) N 14 - C 15 /320. BD*( 1) C 16 - H 24 0.63 0.51 0.038 326. BD*( 1) O 25 - H 46 /209. RY*( 4) O 25 1.16 1.26 0.147 326. BD*( 1) O 25 - H 46 /290. RY*( 1) H 46 12.48 0.48 0.293 326. BD*( 1) O 25 - H 46 /305. BD*( 1) C 5 - H 13 1.93 0.09 0.045 326. BD*( 1) O 25 - H 46 /313. BD*( 1) N 14 - C 15 1.35 0.13 0.043 326. BD*( 1) O 25 - H 46 /317. BD*( 1) C 15 - O 25 9.23 0.05 0.077 326. BD*( 1) O 25 - H 46 /330. BD*( 1) C 30 - O 40 1.91 0.17 0.064 331. BD*( 2) C 30 - O 40 /231. RY*( 3) C 30 1.34 1.93 0.102 331. BD*( 2) C 30 - O 40 /234. RY*( 6) C 30 0.50 1.24 0.051 331. BD*( 2) C 30 - O 40 /236. RY*( 8) C 30 0.85 1.81 0.080 331. BD*( 2) C 30 - O 40 /276. RY*( 2) O 40 1.26 1.29 0.081 331. BD*( 2) C 30 - O 40 /326. BD*( 1) O 25 - H 46 4.06 0.37 0.069 331. BD*( 2) C 30 - O 40 /330. BD*( 1) C 30 - O 40 1.87 0.54 0.063 331. BD*( 2) C 30 - O 40 /333. BD*( 1) C 31 - H 38 1.59 0.45 0.054 331. BD*( 2) C 30 - O 40 /334. BD*( 1) C 31 - H 39 1.22 0.48 0.048 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C15H27N2O2) 1. BD ( 1) C 1 - C 2 1.98939 -0.69795 298(v),295(g),297(g),296(g) 2. BD ( 1) C 1 - H 43 1.98793 -0.58884 295(v) 3. BD ( 1) C 1 - H 44 1.98998 -0.59539 297(v) 4. BD ( 1) C 1 - H 45 1.98987 -0.59075 296(v) 5. BD ( 1) C 2 - C 3 1.98056 -0.71859 327(v),292(v),301(v),74(v) 299(g),298(g),291(g),104(v) 220(v) 6. BD ( 1) C 2 - H 41 1.98087 -0.60475 299(v),294(v),95(v),75(v) 7. BD ( 1) C 2 - H 42 1.97528 -0.59989 300(v),293(v),75(v) 8. BD ( 1) C 3 - C 4 1.97452 -0.71331 306(v),291(v),219(v),116(v) 328(v),295(g),85(v),301(g) 114(v),303(g),302(g) 9. BD ( 1) C 3 - H 28 1.97223 -0.62108 328(v),296(v),302(v),105(v) 295(g),85(v) 10. BD ( 1) C 3 - N 29 1.98387 -0.85058 329(v),327(g),229(v),297(v) 328(g),104(v),335(v),84(v) 303(v) 11. BD ( 1) C 4 - C 5 1.97455 -0.72585 307(v),314(v),94(v),150(v) 295(v),304(g),125(v),313(v) 305(g),298(g) 12. BD ( 1) C 4 - H 26 1.98215 -0.62997 304(v),299(v),300(v),306(v) 96(v) 13. BD ( 1) C 4 - H 27 1.98325 -0.62641 300(v),305(v) 14. BD ( 1) C 5 - C 6 1.97687 -0.73114 313(v),104(v),310(v),305(g) 134(v),302(v),314(v),301(g) 150(v),307(g) 15. BD ( 1) C 5 - H 13 1.97076 -0.64226 315(v),308(v),303(v),326(r) 304(g),125(v),151(v),301(g) 16. BD ( 1) C 5 - N 14 1.98333 -0.88011 316(v),313(g),160(v),298(v) 309(v),315(g),106(v),321(v) 124(v) 17. BD ( 1) C 6 - C 7 1.98977 -0.71157 301(v),114(v),309(g),304(g) 308(g) 18. BD ( 1) C 6 - H 11 1.98091 -0.61759 311(v),305(v),135(v) 19. BD ( 1) C 6 - H 12 1.97228 -0.61170 306(v),312(v),135(v) 20. BD ( 1) C 7 - H 8 1.98768 -0.60016 304(v) 21. BD ( 1) C 7 - H 9 1.99002 -0.60286 308(v) 22. BD ( 1) C 7 - H 10 1.99029 -0.60811 309(v) 23. BD ( 1) N 14 - C 15 1.98908 -1.03112 306(g),114(v),315(g),316(g) 190(v),170(v) 24. BD ( 2) N 14 - C 15 1.95958 -0.51175 301(v),324(v),325(v),304(v) 314(g),319(v),115(v),320(v) 207(v),191(v) 25. BD ( 1) N 14 - C 18 1.97936 -0.86077 317(v),313(g),114(v),162(v) 322(v),306(g) 26. BD ( 1) C 15 - C 16 1.97468 -0.79020 306(v),326(v),322(v),151(v) 206(v),313(g) 27. BD ( 1) C 15 - O 25 1.99467 -1.15979 315(v),313(g),290(v),160(g) 28. BD ( 1) C 16 - C 17 1.97711 -0.72930 317(v),315(v),325(v),319(g) 320(g),322(g) 29. BD ( 1) C 16 - H 23 1.95891 -0.64223 314(v),323(v),313(v),180(v) 30. BD ( 1) C 16 - H 24 1.97362 -0.64625 314(v),313(v),321(v) 31. BD ( 1) C 17 - C 18 1.98413 -0.73750 306(v),320(v),316(v),324(g) 317(r),325(g),172(v),322(g) 32. BD ( 1) C 17 - H 21 1.98298 -0.63641 315(v),316(v) 33. BD ( 1) C 17 - H 22 1.98387 -0.63251 319(v),324(v),170(v),190(v) 34. BD ( 1) C 18 - H 19 1.98206 -0.65648 314(v),323(v),313(v),180(v) 150(v) 35. BD ( 1) C 18 - H 20 1.98407 -0.65959 313(v),314(v),318(v),150(v) 180(v) 36. BD ( 1) O 25 - H 46 1.97510 -0.89348 316(v),160(v),331(r),314(v) 164(v) 37. BD ( 1) N 29 - C 30 1.98734 -0.95611 300(g),94(v),328(g),259(v) 295(v),330(g),96(v),339(v) 38. BD ( 1) N 29 - C 33 1.98301 -0.83602 330(v),94(v),327(g),336(v) 230(v),300(g),232(v) 39. BD ( 1) C 30 - C 31 1.98003 -0.74631 300(v),336(v),275(v),222(v) 330(g),335(v),334(g) 40. BD ( 1) C 30 - O 40 1.99493 -1.14813 326(r),328(v),229(g),329(g) 327(g),331(g) 41. BD ( 2) C 30 - O 40 1.95682 -0.49402 326(r),331(g),333(v) 42. BD ( 1) C 31 - C 32 1.98040 -0.70331 330(v),339(v),328(v),333(g) 334(g),336(g) 43. BD ( 1) C 31 - H 38 1.96354 -0.61577 331(v),337(v),327(v),249(v) 44. BD ( 1) C 31 - H 39 1.97328 -0.61645 331(v),327(v),335(v) 45. BD ( 1) C 32 - C 33 1.98206 -0.70722 300(v),334(v),241(v),329(v) 339(g),338(g) 46. BD ( 1) C 32 - H 36 1.98373 -0.61241 328(v),329(v),240(v) 47. BD ( 1) C 32 - H 37 1.98328 -0.60596 338(v),333(v),239(v),259(v) 48. BD ( 1) C 33 - H 34 1.98401 -0.62964 337(v),249(v),219(v),327(v) 49. BD ( 1) C 33 - H 35 1.98549 -0.63389 327(v),332(v),219(v) 50. CR ( 1) C 1 1.99946 -10.15028 85(v) 51. CR ( 1) C 2 1.99931 -10.16679 76(v),94(v),95(v) 52. CR ( 1) C 3 1.99919 -10.22245 328(v),327(v),86(v),106(v) 53. CR ( 1) C 4 1.99926 -10.18622 115(v) 54. CR ( 1) C 5 1.99915 -10.23328 313(v),105(v),315(v),126(v) 149(v) 55. CR ( 1) C 6 1.99930 -10.17976 136(v),115(v) 56. CR ( 1) C 7 1.99946 -10.16269 125(v) 57. CR ( 1) N 14 1.99923 -14.36463 160(v),116(v),192(v),317(v) 162(v),313(g) 58. CR ( 1) C 15 1.99911 -10.33962 306(v),326(v),172(v),315(v) 317(g),153(v) 59. CR ( 1) C 16 1.99924 -10.20803 162(v),182(v),317(v),205(v) 204(v) 60. CR ( 1) C 17 1.99935 -10.20161 61. CR ( 1) C 18 1.99936 -10.24542 306(v),182(v),313(v),181(v) 62. CR ( 1) O 25 1.99970 -19.12093 160(v),290(v),313(v) 63. CR ( 1) N 29 1.99926 -14.32019 230(v),96(v),261(v),330(v) 64. CR ( 1) C 30 1.99926 -10.28763 300(v),241(v),328(v),221(v) 65. CR ( 1) C 31 1.99923 -10.17646 330(v),230(v),251(v),274(v) 66. CR ( 1) C 32 1.99935 -10.17429 240(v) 67. CR ( 1) C 33 1.99935 -10.21641 300(v),251(v),327(v),270(v) 68. CR ( 1) O 40 1.99970 -19.01874 229(v),326(r),329(v),327(v) 69. LP ( 1) O 25 1.95522 -0.67835 313(v),160(v),316(v),290(v) 70. LP ( 2) O 25 1.72752 -0.47229 314(v),161(v),326(g) 71. LP ( 1) N 29 1.60671 -0.36899 331(v),298(v),338(v),339(v) 231(v),299(v),260(v),328(g) 95(v),295(v),262(v),236(v) 97(v) 72. LP ( 1) O 40 1.91951 -0.80215 326(r),229(v),329(v),327(v) 331(g),305(r) 73. LP ( 2) O 40 1.88857 -0.38755 327(v),329(v),305(r),233(v) 230(v),232(v) 74. RY*( 1) C 1 0.00231 0.77137 75. RY*( 2) C 1 0.00159 0.82954 76. RY*( 3) C 1 0.00032 0.50427 77. RY*( 4) C 1 0.00013 1.48999 78. RY*( 5) C 1 0.00002 1.73251 79. RY*( 6) C 1 0.00000 3.93246 80. RY*( 7) C 1 0.00001 1.95812 81. RY*( 8) C 1 0.00001 1.84602 82. RY*( 9) C 1 0.00000 1.82984 83. RY*( 10) C 1 0.00000 1.82872 84. RY*( 1) C 2 0.00288 0.93807 85. RY*( 2) C 2 0.00210 0.82103 86. RY*( 3) C 2 0.00089 0.86675 87. RY*( 4) C 2 0.00043 1.33103 88. RY*( 5) C 2 0.00024 1.74004 89. RY*( 6) C 2 0.00011 1.86679 90. RY*( 7) C 2 0.00005 2.16724 91. RY*( 8) C 2 0.00003 1.83549 92. RY*( 9) C 2 0.00001 3.81766 93. RY*( 10) C 2 0.00001 1.95860 94. RY*( 1) C 3 0.00759 0.94431 95. RY*( 2) C 3 0.00341 0.99193 96. RY*( 3) C 3 0.00246 0.76197 97. RY*( 4) C 3 0.00080 1.70364 98. RY*( 5) C 3 0.00068 1.70551 99. RY*( 6) C 3 0.00050 1.85948 100. RY*( 7) C 3 0.00016 2.04678 101. RY*( 8) C 3 0.00016 1.89345 102. RY*( 9) C 3 0.00006 2.27806 103. RY*( 10) C 3 0.00002 3.94675 104. RY*( 1) C 4 0.00444 0.93367 105. RY*( 2) C 4 0.00197 0.69575 106. RY*( 3) C 4 0.00171 0.71407 107. RY*( 4) C 4 0.00065 1.41837 108. RY*( 5) C 4 0.00028 1.80999 109. RY*( 6) C 4 0.00010 1.89267 110. RY*( 7) C 4 0.00003 2.09109 111. RY*( 8) C 4 0.00004 2.06195 112. RY*( 9) C 4 0.00002 2.00179 113. RY*( 10) C 4 0.00000 3.88400 114. RY*( 1) C 5 0.00713 0.93004 115. RY*( 2) C 5 0.00290 0.91030 116. RY*( 3) C 5 0.00250 0.85383 117. RY*( 4) C 5 0.00088 1.47938 118. RY*( 5) C 5 0.00064 1.81844 119. RY*( 6) C 5 0.00053 1.88818 120. RY*( 7) C 5 0.00017 2.07691 121. RY*( 8) C 5 0.00013 1.94334 122. RY*( 9) C 5 0.00006 2.16476 123. RY*( 10) C 5 0.00002 3.97861 124. RY*( 1) C 6 0.00270 0.92097 125. RY*( 2) C 6 0.00264 0.79523 126. RY*( 3) C 6 0.00095 0.89033 127. RY*( 4) C 6 0.00048 1.28504 128. RY*( 5) C 6 0.00024 1.77568 129. RY*( 6) C 6 0.00013 1.81350 130. RY*( 7) C 6 0.00004 2.17930 131. RY*( 8) C 6 0.00003 2.07630 132. RY*( 9) C 6 0.00000 1.95805 133. RY*( 10) C 6 0.00000 3.57927 134. RY*( 1) C 7 0.00222 0.76173 135. RY*( 2) C 7 0.00168 0.80018 136. RY*( 3) C 7 0.00032 0.48881 137. RY*( 4) C 7 0.00013 1.48527 138. RY*( 5) C 7 0.00000 3.89444 139. RY*( 6) C 7 0.00001 1.76197 140. RY*( 7) C 7 0.00001 2.05878 141. RY*( 8) C 7 0.00001 1.68441 142. RY*( 9) C 7 0.00000 1.85450 143. RY*( 10) C 7 0.00001 1.80895 144. RY*( 1) H 8 0.00061 0.54144 145. RY*( 1) H 9 0.00086 0.55868 146. RY*( 1) H 10 0.00085 0.59844 147. RY*( 1) H 11 0.00140 0.59321 148. RY*( 1) H 12 0.00121 0.58191 149. RY*( 1) H 13 0.00270 0.69140 150. RY*( 1) N 14 0.00460 0.87627 151. RY*( 2) N 14 0.00195 1.40965 152. RY*( 3) N 14 0.00150 1.29956 153. RY*( 4) N 14 0.00095 1.67571 154. RY*( 5) N 14 0.00040 1.80501 155. RY*( 6) N 14 0.00034 2.03369 156. RY*( 7) N 14 0.00023 2.00757 157. RY*( 8) N 14 0.00015 1.80529 158. RY*( 9) N 14 0.00004 3.71671 159. RY*( 10) N 14 0.00005 2.22992 160. RY*( 1) C 15 0.00891 0.62256 161. RY*( 2) C 15 0.00441 1.73908 162. RY*( 3) C 15 0.00360 1.04995 163. RY*( 4) C 15 0.00219 1.11825 164. RY*( 5) C 15 0.00160 2.17869 165. RY*( 6) C 15 0.00131 1.15880 166. RY*( 7) C 15 0.00029 1.63717 167. RY*( 8) C 15 0.00024 3.76163 168. RY*( 9) C 15 0.00022 1.69422 169. RY*( 10) C 15 0.00001 2.13337 170. RY*( 1) C 16 0.00287 0.75029 171. RY*( 2) C 16 0.00162 0.78436 172. RY*( 3) C 16 0.00129 0.79317 173. RY*( 4) C 16 0.00031 1.46882 174. RY*( 5) C 16 0.00019 1.74934 175. RY*( 6) C 16 0.00009 1.77037 176. RY*( 7) C 16 0.00006 1.99701 177. RY*( 8) C 16 0.00003 1.98390 178. RY*( 9) C 16 0.00001 3.63934 179. RY*( 10) C 16 0.00001 2.07572 180. RY*( 1) C 17 0.00430 0.87411 181. RY*( 2) C 17 0.00137 0.74119 182. RY*( 3) C 17 0.00088 0.56414 183. RY*( 4) C 17 0.00026 1.46301 184. RY*( 5) C 17 0.00023 1.70238 185. RY*( 6) C 17 0.00009 1.74196 186. RY*( 7) C 17 0.00003 2.07297 187. RY*( 8) C 17 0.00003 2.11107 188. RY*( 9) C 17 0.00001 1.96286 189. RY*( 10) C 17 0.00000 3.66761 190. RY*( 1) C 18 0.00303 0.85707 191. RY*( 2) C 18 0.00226 0.87769 192. RY*( 3) C 18 0.00137 0.80288 193. RY*( 4) C 18 0.00063 1.66815 194. RY*( 5) C 18 0.00034 1.31643 195. RY*( 6) C 18 0.00016 1.88568 196. RY*( 7) C 18 0.00007 1.74037 197. RY*( 8) C 18 0.00004 1.87105 198. RY*( 9) C 18 0.00001 1.99548 199. RY*( 10) C 18 0.00001 3.87846 200. RY*( 1) H 19 0.00142 0.56273 201. RY*( 1) H 20 0.00091 0.51041 202. RY*( 1) H 21 0.00066 0.49446 203. RY*( 1) H 22 0.00112 0.50949 204. RY*( 1) H 23 0.00107 0.51173 205. RY*( 1) H 24 0.00092 0.49680 206. RY*( 1) O 25 0.00179 1.07894 207. RY*( 2) O 25 0.00105 0.87878 208. RY*( 3) O 25 0.00045 1.68507 209. RY*( 4) O 25 0.00029 1.50730 210. RY*( 5) O 25 0.00011 2.17691 211. RY*( 6) O 25 0.00006 2.52971 212. RY*( 7) O 25 0.00002 2.62831 213. RY*( 8) O 25 0.00002 1.66923 214. RY*( 9) O 25 0.00002 2.36597 215. RY*( 10) O 25 0.00000 1.78506 216. RY*( 1) H 26 0.00109 0.56362 217. RY*( 1) H 27 0.00121 0.58073 218. RY*( 1) H 28 0.00241 0.60741 219. RY*( 1) N 29 0.00511 0.87368 220. RY*( 2) N 29 0.00183 1.34218 221. RY*( 3) N 29 0.00134 1.69099 222. RY*( 4) N 29 0.00104 1.41035 223. RY*( 5) N 29 0.00042 1.88260 224. RY*( 6) N 29 0.00037 2.12940 225. RY*( 7) N 29 0.00016 1.89116 226. RY*( 8) N 29 0.00012 1.97956 227. RY*( 9) N 29 0.00004 2.21711 228. RY*( 10) N 29 0.00004 3.77067 229. RY*( 1) C 30 0.01355 0.75657 230. RY*( 2) C 30 0.00657 1.05807 231. RY*( 3) C 30 0.00476 1.80897 232. RY*( 4) C 30 0.00206 1.51868 233. RY*( 5) C 30 0.00177 1.85941 234. RY*( 6) C 30 0.00146 1.12033 235. RY*( 7) C 30 0.00035 2.51351 236. RY*( 8) C 30 0.00025 1.68668 237. RY*( 9) C 30 0.00020 3.18850 238. RY*( 10) C 30 0.00001 2.18755 239. RY*( 1) C 31 0.00234 0.84778 240. RY*( 2) C 31 0.00177 0.75933 241. RY*( 3) C 31 0.00135 0.74400 242. RY*( 4) C 31 0.00041 1.59024 243. RY*( 5) C 31 0.00020 1.82415 244. RY*( 6) C 31 0.00008 1.80778 245. RY*( 7) C 31 0.00009 1.82838 246. RY*( 8) C 31 0.00003 2.11789 247. RY*( 9) C 31 0.00001 2.02597 248. RY*( 10) C 31 0.00000 3.78743 249. RY*( 1) C 32 0.00407 0.91708 250. RY*( 2) C 32 0.00147 0.75822 251. RY*( 3) C 32 0.00093 0.55882 252. RY*( 4) C 32 0.00029 1.54074 253. RY*( 5) C 32 0.00023 1.69087 254. RY*( 6) C 32 0.00011 1.74517 255. RY*( 7) C 32 0.00004 2.14497 256. RY*( 8) C 32 0.00002 2.13346 257. RY*( 9) C 32 0.00000 3.71135 258. RY*( 10) C 32 0.00001 1.96972 259. RY*( 1) C 33 0.00300 0.90578 260. RY*( 2) C 33 0.00216 0.97930 261. RY*( 3) C 33 0.00133 0.79668 262. RY*( 4) C 33 0.00069 1.72235 263. RY*( 5) C 33 0.00031 1.26400 264. RY*( 6) C 33 0.00016 1.89447 265. RY*( 7) C 33 0.00010 1.88188 266. RY*( 8) C 33 0.00004 1.78627 267. RY*( 9) C 33 0.00001 3.87180 268. RY*( 10) C 33 0.00001 2.03199 269. RY*( 1) H 34 0.00169 0.52399 270. RY*( 1) H 35 0.00123 0.60340 271. RY*( 1) H 36 0.00077 0.51642 272. RY*( 1) H 37 0.00124 0.53582 273. RY*( 1) H 38 0.00125 0.53486 274. RY*( 1) H 39 0.00095 0.52328 275. RY*( 1) O 40 0.00204 1.24998 276. RY*( 2) O 40 0.00086 1.16246 277. RY*( 3) O 40 0.00050 1.98107 278. RY*( 4) O 40 0.00036 1.46005 279. RY*( 5) O 40 0.00016 2.68130 280. RY*( 6) O 40 0.00005 1.91698 281. RY*( 7) O 40 0.00005 2.00645 282. RY*( 8) O 40 0.00001 1.72926 283. RY*( 9) O 40 0.00001 2.76264 284. RY*( 10) O 40 0.00001 1.78903 285. RY*( 1) H 41 0.00135 0.59484 286. RY*( 1) H 42 0.00118 0.57747 287. RY*( 1) H 43 0.00063 0.55192 288. RY*( 1) H 44 0.00085 0.61877 289. RY*( 1) H 45 0.00090 0.56550 290. RY*( 1) H 46 0.00481 0.72821 291. BD*( 1) C 1 - C 2 0.00670 0.28229 292. BD*( 1) C 1 - H 43 0.00405 0.36824 293. BD*( 1) C 1 - H 44 0.00735 0.35726 294. BD*( 1) C 1 - H 45 0.00679 0.35609 295. BD*( 1) C 2 - C 3 0.01915 0.26352 296. BD*( 1) C 2 - H 41 0.01448 0.33908 297. BD*( 1) C 2 - H 42 0.01068 0.34205 298. BD*( 1) C 3 - C 4 0.02462 0.22473 299. BD*( 1) C 3 - H 28 0.02100 0.33179 300. BD*( 1) C 3 - N 29 0.04160 0.20845 301. BD*( 1) C 4 - C 5 0.02064 0.22485 302. BD*( 1) C 4 - H 26 0.00804 0.31640 303. BD*( 1) C 4 - H 27 0.01138 0.32472 304. BD*( 1) C 5 - C 6 0.02299 0.24540 305. BD*( 1) C 5 - H 13 0.02731 0.33478 306. BD*( 1) C 5 - N 14 0.04346 0.17517 307. BD*( 1) C 6 - C 7 0.00673 0.27147 308. BD*( 1) C 6 - H 11 0.01431 0.32610 309. BD*( 1) C 6 - H 12 0.01082 0.33314 310. BD*( 1) C 7 - H 8 0.00402 0.35899 311. BD*( 1) C 7 - H 9 0.00656 0.34686 312. BD*( 1) C 7 - H 10 0.00731 0.33829 313. BD*( 1) N 14 - C 15 0.04688 0.37840 314. BD*( 2) N 14 - C 15 0.33822 -0.17339 161(g),319(v),157(g),207(v) 320(v),301(v) 315. BD*( 1) N 14 - C 18 0.02626 0.16243 316. BD*( 1) C 15 - C 16 0.02913 0.24695 317. BD*( 1) C 15 - O 25 0.02260 0.29682 318. BD*( 1) C 16 - C 17 0.00749 0.22950 319. BD*( 1) C 16 - H 23 0.01231 0.31356 320. BD*( 1) C 16 - H 24 0.00963 0.33283 321. BD*( 1) C 17 - C 18 0.00897 0.22500 322. BD*( 1) C 17 - H 21 0.00799 0.34547 323. BD*( 1) C 17 - H 22 0.01000 0.33174 324. BD*( 1) C 18 - H 19 0.01709 0.32171 325. BD*( 1) C 18 - H 20 0.01255 0.32394 326. BD*( 1) O 25 - H 46 0.10737 0.24463 304(r),316(v),290(g),317(g) 330(r),305(r),209(g),313(v) 331(r) 327. BD*( 1) N 29 - C 30 0.06710 0.38194 328. BD*( 1) N 29 - C 33 0.02621 0.20605 329. BD*( 1) C 30 - C 31 0.05255 0.27351 330. BD*( 1) C 30 - O 40 0.02073 0.41858 331. BD*( 2) C 30 - O 40 0.38918 -0.12319 326(r),330(g),333(v),231(g) 276(g),334(v),236(g),234(g) 332. BD*( 1) C 31 - C 32 0.00898 0.26135 333. BD*( 1) C 31 - H 38 0.01236 0.33111 334. BD*( 1) C 31 - H 39 0.00973 0.35806 335. BD*( 1) C 32 - C 33 0.01034 0.25002 336. BD*( 1) C 32 - H 36 0.00859 0.36425 337. BD*( 1) C 32 - H 37 0.01050 0.35523 338. BD*( 1) C 33 - H 34 0.02084 0.33070 339. BD*( 1) C 33 - H 35 0.01478 0.35459 ------------------------------- Total Lewis 144.12833 ( 98.7180%) Valence non-Lewis 1.64842 ( 1.1291%) Rydberg non-Lewis 0.22324 ( 0.1529%) ------------------------------- Total unit 1 146.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-31G(d)\C15H27N2O2(1+)\BESSELMAN\07-Ma y-2024\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connect ivity\\C15H27O2N2(+1)\\1,1\C\C,1,1.532805631\C,2,1.537021229,1,114.152 42\C,3,1.561591613,2,113.2920127,1,-167.8882168,0\C,4,1.553314024,3,11 1.7904355,2,130.9828283,0\C,5,1.537366859,4,112.8452813,3,-90.4290238, 0\C,6,1.531882467,5,114.4707566,4,169.89433,0\H,7,1.093968936,6,110.47 64858,5,-177.5990479,0\H,7,1.09581004,6,111.1683159,5,-58.13926836,0\H ,7,1.096240378,6,112.3597548,5,62.57603869,0\H,6,1.097749158,5,110.007 0281,4,-64.37642107,0\H,6,1.097299529,5,106.2511232,4,49.38231494,0\H, 5,1.090138457,4,107.912156,3,28.47197679,0\N,5,1.485848194,4,111.30966 59,3,143.5146278,0\C,14,1.318793585,5,125.3604863,4,-99.76331586,0\C,1 5,1.501488,14,111.9290402,5,-174.6562836,0\C,16,1.540800651,15,102.744 5029,14,-16.86296527,0\C,17,1.541854199,16,104.0673082,15,23.05882814, 0\H,18,1.094098085,17,112.7018877,16,95.93022097,0\H,18,1.092819768,17 ,113.3169902,16,-140.5291001,0\H,17,1.09118708,16,112.9310387,15,144.5 756642,0\H,17,1.093766945,16,110.0452511,15,-94.8776558,0\H,16,1.09812 8636,15,108.1516351,14,102.7596776,0\H,16,1.092535476,15,110.9638621,1 4,-139.9807112,0\O,15,1.288744646,14,127.9699964,5,4.54820728,0\H,4,1. 095589117,3,109.0624506,2,-107.1798659,0\H,4,1.09615173,3,109.9860385, 2,9.14631634,0\H,3,1.096556637,2,107.2435669,1,-48.72066679,0\N,3,1.47 9870504,2,112.216058,1,65.6650686,0\C,29,1.346473353,3,121.3634015,2,- 161.3823605,0\C,30,1.515316997,29,109.8736169,3,-174.9572865,0\C,31,1. 537917226,30,103.7839444,29,-10.65167205,0\C,32,1.542615722,31,104.004 2008,30,22.55397608,0\H,33,1.098768065,32,112.1889028,31,92.03316882,0 \H,33,1.090434574,32,112.5960541,31,-145.9039475,0\H,32,1.091869909,31 ,113.4239966,30,144.3726597,0\H,32,1.094069758,31,110.064116,30,-94.72 096752,0\H,31,1.098399858,30,108.1318524,29,109.2051636,0\H,31,1.09315 0165,30,110.5353675,29,-134.0930211,0\O,30,1.251509453,29,124.1313834, 3,3.56392609,0\H,2,1.097793364,1,111.0131258,3,125.3255313,0\H,2,1.096 768932,1,108.7265437,3,-118.9307803,0\H,1,1.094222118,2,110.4765733,3, 178.7637327,0\H,1,1.095033875,2,112.6412679,3,-60.8558878,0\H,1,1.0960 29395,2,110.8546254,3,59.46257645,0\H,1,5.988006774,2,51.73161268,3,-0 .05394243,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-847.6475708\RMSD=5 .242e-09\Dipole=-0.5299891,0.1603368,1.6106456\Quadrupole=-11.0740953, 1.1426303,9.931465,0.5140158,8.7886051,-11.8601034\PG=C01 [X(C15H27N2O 2)]\\@ The archive entry for this job was punched. KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 4 minutes 31.1 seconds. Elapsed time: 0 days 0 hours 4 minutes 32.4 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Tue May 7 16:10:21 2024.