Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33181/Gau-1456411.inp" -scrdir="/scratch/webmo-1704971/33181/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1456412. 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 15-Mar-2023 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --------------- C15H17O2N amine --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 N 5 B9 4 A8 3 D7 0 C 10 B10 5 A9 4 D8 0 C 11 B11 10 A10 5 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 12 B16 13 A15 14 D14 0 H 17 B17 12 A16 13 D15 0 H 16 B18 17 A17 12 D16 0 H 15 B19 14 A18 13 D17 0 O 14 B20 15 A19 16 D18 0 C 21 B21 14 A20 15 D19 0 H 22 B22 21 A21 14 D20 0 H 22 B23 21 A22 14 D21 0 H 22 B24 21 A23 14 D22 0 O 13 B25 14 A24 15 D23 0 H 26 B26 13 A25 14 D24 0 H 11 B27 12 A26 13 D25 0 H 11 B28 12 A27 13 D26 0 H 10 B29 11 A28 12 D27 0 H 4 B30 5 A29 6 D28 0 H 3 B31 4 A30 5 D29 0 H 1 B32 2 A31 3 D30 0 H 1 B33 2 A32 3 D31 0 H 1 B34 2 A33 3 D32 0 Variables: B1 1.50841 B2 1.40018 B3 1.38302 B4 1.40566 B5 1.39885 B6 1.39061 B7 1.08524 B8 1.08176 B9 1.39582 B10 1.46018 B11 1.50951 B12 1.39135 B13 1.40288 B14 1.38711 B15 1.39496 B16 1.39751 B17 1.08352 B18 1.08271 B19 1.08124 B20 1.37316 B21 1.42215 B22 1.0877 B23 1.09347 B24 1.09347 B25 1.3686 B26 0.96779 B27 1.0915 B28 1.10074 B29 1.01033 B30 1.08528 B31 1.08555 B32 1.09147 B33 1.09432 B34 1.09402 A1 121.098 A2 121.66751 A3 121.06174 A4 117.62624 A5 117.02758 A6 119.33772 A7 118.91909 A8 119.20085 A9 120.3574 A10 111.69446 A11 120.29067 A12 120.90019 A13 120.16068 A14 119.21858 A15 118.19647 A16 118.87613 A17 120.19126 A18 120.76516 A19 125.93768 A20 118.26196 A21 106.04569 A22 111.04044 A23 111.03823 A24 119.71018 A25 107.80413 A26 108.24037 A27 109.60492 A28 112.19076 A29 119.14383 A30 118.87062 A31 111.17591 A32 111.57615 A33 111.57998 D1 179.67556 D2 0.14201 D3 0.36292 D4 -0.3316 D5 -179.57175 D6 -179.44362 D7 -177.5188 D8 -163.69698 D9 178.30281 D10 -68.52332 D11 -178.98934 D12 -0.00925 D13 -0.13036 D14 0.23285 D15 179.65953 D16 -179.93133 D17 179.99544 D18 179.98558 D19 0.53718 D20 179.71159 D21 -61.43352 D22 60.83027 D23 179.73305 D24 1.62467 D25 171.81059 D26 55.22955 D27 42.08968 D28 179.90617 D29 -179.91197 D30 177.4437 D31 -62.48633 D32 57.28659 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 1.508408 3 6 0 1.198951 0.000000 2.231605 4 6 0 1.212708 0.006665 3.614539 5 6 0 0.015876 0.010756 4.351735 6 6 0 -1.186390 -0.000007 3.636745 7 6 0 -1.180920 -0.000155 2.242735 8 1 0 -2.132022 -0.007231 1.720139 9 1 0 -2.135260 -0.009334 4.156140 10 7 0 0.074502 0.070200 5.745059 11 6 0 -1.094577 -0.276427 6.548326 12 6 0 -0.803127 -0.184357 8.026572 13 6 0 0.065249 -1.089680 8.628372 14 6 0 0.328909 -1.028956 10.004919 15 6 0 -0.277406 -0.058140 10.788480 16 6 0 -1.146806 0.854348 10.190631 17 6 0 -1.401713 0.790171 8.829708 18 1 0 -2.075537 1.504309 8.371457 19 1 0 -1.620235 1.615445 10.797959 20 1 0 -0.081277 -0.002440 11.850327 21 8 0 1.203518 -1.990899 10.446836 22 6 0 1.525508 -2.023205 11.831682 23 1 0 2.218215 -2.851920 11.960032 24 1 0 2.007640 -1.092931 12.144445 25 1 0 0.632435 -2.196366 12.438413 26 8 0 0.672762 -2.047911 7.863009 27 1 0 1.216791 -2.593448 8.448701 28 1 0 -1.899956 0.422263 6.314726 29 1 0 -1.459741 -1.286176 6.306066 30 1 0 0.924929 -0.328884 6.116902 31 1 0 2.159833 0.016355 4.144342 32 1 0 2.144319 -0.004456 1.698051 33 1 0 -1.016754 -0.045393 -0.394273 34 1 0 0.470111 0.902550 -0.402424 35 1 0 0.549806 -0.855970 -0.402380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508408 0.000000 3 C 2.533287 1.400178 0.000000 4 C 3.812557 2.430327 1.383018 0.000000 5 C 4.351777 2.843391 2.427907 1.405660 0.000000 6 C 3.825367 2.436665 2.768442 2.399209 1.398846 7 C 2.534647 1.390614 2.379898 2.758867 2.424937 8 H 2.739425 2.142522 3.370020 3.843977 3.396923 9 H 4.672571 3.401456 3.849790 3.391530 2.160104 10 N 5.745971 4.237887 3.689671 2.416333 1.395823 11 C 6.644929 5.164811 4.895994 3.743101 2.478022 12 C 8.068758 6.570042 6.133836 4.854495 3.770048 13 C 8.697153 7.203162 6.587208 5.259007 4.416223 14 C 10.063068 8.564907 7.889242 6.533802 5.756516 15 C 10.792203 9.284399 8.683497 7.327351 6.443792 16 C 10.290483 8.799208 8.341378 7.037816 6.013001 17 C 8.975127 7.496038 7.136020 5.886175 4.761227 18 H 8.755118 7.326134 7.119199 5.973588 4.771046 19 H 11.037696 9.567161 9.161871 7.887665 6.841468 20 H 11.850606 10.342238 9.703546 8.336827 7.499233 21 O 10.702734 9.236212 8.453030 7.118330 6.524367 22 C 12.099969 10.629700 9.816388 8.469927 7.897189 23 H 12.493850 11.058497 10.188947 8.878616 8.422078 24 H 12.357697 10.878897 10.005642 8.637149 8.118595 25 H 12.646664 11.166423 10.455807 9.113222 8.405111 26 O 8.153126 6.710253 6.015274 4.749982 4.122942 27 H 8.921160 7.508276 6.736362 5.489055 5.000920 28 H 6.607867 5.185444 5.143288 4.141547 2.773641 29 H 6.599360 5.177123 5.032308 4.007211 2.771081 30 H 6.195171 4.711886 3.908809 2.541108 2.014335 31 H 4.673405 3.407828 2.140589 1.085279 2.153971 32 H 2.735233 2.152693 1.085551 2.130951 3.401844 33 H 1.091467 2.157788 3.436080 4.587350 4.857373 34 H 1.094324 2.164921 2.878179 4.182110 4.858359 35 H 1.094020 2.164736 2.844636 4.161636 4.861883 6 7 8 9 10 6 C 0.000000 7 C 1.394020 0.000000 8 H 2.137206 1.085243 0.000000 9 H 1.081764 2.138216 2.436004 0.000000 10 N 2.457593 3.721197 4.590722 2.722873 0.000000 11 C 2.926113 4.315309 4.945720 2.622387 1.460182 12 C 4.410381 5.799089 6.447359 4.097006 2.457709 13 C 5.260260 6.596693 7.329624 5.100025 3.107877 14 C 6.626350 7.974303 8.702740 6.428062 4.406731 15 C 7.209504 8.593571 9.256187 6.887811 5.057312 16 C 6.609456 7.993772 8.571010 6.175603 4.676493 17 C 5.257148 6.637889 7.191326 4.797868 3.494657 18 H 5.046885 6.373773 6.821142 4.479239 3.684739 19 H 7.353971 8.717511 9.235898 6.857034 5.549028 20 H 8.287594 9.670317 10.335680 7.963630 6.107687 21 O 7.486831 8.772450 9.550707 7.392354 5.256378 22 C 8.865930 10.166877 10.940063 8.739042 6.598087 23 H 9.434079 10.682348 11.483564 9.377301 7.194455 24 H 9.152993 10.459682 11.268616 9.063709 6.785429 25 H 9.252106 10.586002 11.283436 9.002182 7.088695 26 O 5.050907 6.262341 7.054505 5.077565 3.054508 27 H 5.971276 7.140602 7.948372 6.028264 3.963524 28 H 2.803404 4.156508 4.620450 2.213852 2.084934 29 H 2.975605 4.271094 4.808158 2.590141 2.123296 30 H 3.273684 4.421745 5.364694 3.648487 1.010328 31 H 3.384542 3.844088 4.929233 4.295186 2.629411 32 H 3.853852 3.369557 4.276399 4.935284 4.546207 33 H 4.034841 2.642501 2.390820 4.686002 6.236634 34 H 4.457969 3.246174 3.479091 5.329165 6.216177 35 H 4.479015 3.274823 3.523868 5.357842 6.234959 11 12 13 14 15 11 C 0.000000 12 C 1.509514 0.000000 13 C 2.516579 1.391348 0.000000 14 C 3.813220 2.430784 1.402885 0.000000 15 C 4.323694 2.814329 2.418172 1.387109 0.000000 16 C 3.814154 2.424907 2.772900 2.399804 1.394960 17 C 2.537059 1.397511 2.392980 2.772255 2.412568 18 H 2.730771 2.142327 3.373092 3.855773 3.393600 19 H 4.681333 3.404047 3.855601 3.379487 2.145732 20 H 5.404911 3.895544 3.403609 2.151167 1.081244 21 O 4.839322 3.626002 2.326942 1.373159 2.458743 22 C 6.150604 4.825222 3.642117 2.399467 2.863608 23 H 6.847943 5.631741 4.340589 3.273399 3.925031 24 H 6.450347 5.067820 4.016922 2.720258 2.851468 25 H 6.431319 5.057010 4.007850 2.716038 2.849929 26 O 2.826665 2.382820 1.368597 2.396723 3.663385 27 H 3.784499 3.172062 1.902537 2.378609 3.759651 28 H 1.091500 2.121659 3.391306 4.548780 4.783087 29 H 1.100740 2.145994 2.785196 4.116667 4.795626 30 H 2.065740 2.579517 2.761402 3.995249 4.831414 31 H 4.056604 4.887855 5.071205 6.228268 7.077447 32 H 5.838628 6.983551 7.316392 8.564425 9.407632 33 H 6.946878 8.424701 9.147098 10.531923 11.207175 34 H 7.221576 8.593630 9.256791 10.586002 11.256911 35 H 7.166043 8.563219 9.046762 10.411081 11.249719 16 17 18 19 20 16 C 0.000000 17 C 1.386077 0.000000 18 H 2.143451 1.083524 0.000000 19 H 1.082705 2.145423 2.471348 0.000000 20 H 2.150355 3.390564 4.283678 2.468486 0.000000 21 O 3.699336 4.139647 5.222631 4.593755 2.752172 22 C 4.256127 5.049312 6.114248 4.919761 2.581781 23 H 5.309479 6.013954 7.091608 6.003454 3.663227 24 H 4.190443 5.114415 6.136239 4.723325 2.374710 25 H 4.186296 5.106849 6.129293 4.721812 2.380869 26 O 4.141468 3.645910 4.519948 5.224169 4.544362 27 H 4.528598 4.295417 5.257090 5.593076 4.468709 28 H 3.971973 2.590122 2.330621 4.647720 5.842160 29 H 4.446304 3.268540 3.525883 5.349978 5.855508 30 H 4.720952 3.744978 4.176890 5.671910 5.830195 31 H 6.942168 5.935996 6.166106 7.817712 8.025281 32 H 9.148386 8.004143 8.038526 9.980194 10.393363 33 H 10.623872 9.269746 8.964409 11.330871 12.280358 34 H 10.715855 9.420648 9.155513 11.416056 12.298493 35 H 10.863497 9.578604 9.457460 11.673241 12.298602 21 22 23 24 25 21 O 0.000000 22 C 1.422154 0.000000 23 H 2.015126 1.087698 0.000000 24 H 2.082027 1.093472 1.781121 0.000000 25 H 2.082002 1.093474 1.781376 1.787505 0.000000 26 O 2.638392 4.059329 4.452017 4.585257 4.577989 27 H 2.087052 3.444568 3.660479 4.066389 4.051783 28 H 5.703440 6.939086 7.716805 7.179884 7.125290 29 H 4.973486 6.323556 6.924324 6.793140 6.543037 30 H 4.646314 5.990837 6.494649 6.171492 6.598071 31 H 6.683190 7.978557 8.325588 8.078078 8.718985 32 H 9.020660 10.351269 10.649966 10.503839 11.065516 33 H 11.235846 12.643134 13.075568 12.940779 13.115805 34 H 11.252394 12.623282 13.037723 12.797260 13.210478 35 H 10.927986 12.328289 12.633157 12.633458 12.910827 26 27 28 29 30 26 O 0.000000 27 H 0.967788 0.000000 28 H 3.888163 4.833473 0.000000 29 H 2.748069 3.669287 1.764263 0.000000 30 H 2.463236 3.263544 2.929732 2.576595 0.000000 31 H 4.505670 5.121319 4.621386 4.412590 2.352694 32 H 6.659422 7.289339 6.152393 5.988811 4.595477 33 H 8.662982 9.469926 6.783025 6.828640 6.800434 34 H 8.778591 9.545781 7.139188 7.315646 6.650180 35 H 8.351796 9.044630 7.263245 7.016167 6.551303 31 32 33 34 35 31 H 0.000000 32 H 2.446429 0.000000 33 H 5.540175 3.791026 0.000000 34 H 4.930880 2.835070 1.763358 0.000000 35 H 4.901614 2.771165 1.763862 1.760324 0.000000 Stoichiometry C15H17NO2 Framework group C1[X(C15H17NO2)] Deg. of freedom 99 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 6.513204 -0.409614 -0.085365 2 6 0 5.016025 -0.256323 0.015892 3 6 0 4.248900 -1.140146 0.784575 4 6 0 2.876460 -1.006635 0.890982 5 6 0 2.194446 0.026334 0.224865 6 6 0 2.952328 0.907251 -0.553833 7 6 0 4.335718 0.761131 -0.644243 8 1 0 4.892731 1.463242 -1.256230 9 1 0 2.474757 1.712137 -1.096325 10 7 0 0.815898 0.156394 0.400968 11 6 0 0.026958 0.965800 -0.523460 12 6 0 -1.441716 0.937949 -0.175820 13 6 0 -2.178537 -0.231483 -0.335111 14 6 0 -3.548719 -0.266081 -0.035963 15 6 0 -4.190216 0.873756 0.425907 16 6 0 -3.456453 2.048658 0.590557 17 6 0 -2.102534 2.075806 0.294964 18 1 0 -1.538113 2.991033 0.428430 19 1 0 -3.952536 2.940032 0.953331 20 1 0 -5.245839 0.858116 0.659366 21 8 0 -4.133594 -1.490336 -0.247352 22 6 0 -5.525078 -1.625869 0.013272 23 1 0 -5.775966 -2.657691 -0.222281 24 1 0 -5.748697 -1.427019 1.065001 25 1 0 -6.110411 -0.953880 -0.620370 26 8 0 -1.553709 -1.362958 -0.785014 27 1 0 -2.219956 -2.061549 -0.853561 28 1 0 0.372040 1.999732 -0.466238 29 1 0 0.166677 0.633560 -1.563519 30 1 0 0.366095 -0.721671 0.618779 31 1 0 2.312757 -1.703288 1.503146 32 1 0 4.739089 -1.951853 1.313032 33 1 0 6.941157 0.335221 -0.758698 34 1 0 6.996764 -0.290298 0.889047 35 1 0 6.791848 -1.397442 -0.464091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2694293 0.1546509 0.1430868 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 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0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 26 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 27 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 28 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 29 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 30 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 31 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 32 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 33 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 34 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 35 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1219.2399886875 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.35D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 9.82D-07 NBFU= 586 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -787.261613705 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0042 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17717 -19.16255 -14.31240 -10.24250 -10.24150 Alpha occ. eigenvalues -- -10.23889 -10.20456 -10.20011 -10.18525 -10.18277 Alpha occ. eigenvalues -- -10.17598 -10.17429 -10.16109 -10.15932 -10.15872 Alpha occ. eigenvalues -- -10.15759 -10.15613 -10.15565 -1.09590 -1.06489 Alpha occ. eigenvalues -- -0.92944 -0.86524 -0.83970 -0.78433 -0.76575 Alpha occ. eigenvalues -- -0.74843 -0.73699 -0.71410 -0.69312 -0.65781 Alpha occ. eigenvalues -- -0.62512 -0.61278 -0.59230 -0.57274 -0.56743 Alpha occ. eigenvalues -- -0.53251 -0.51905 -0.50672 -0.49148 -0.48487 Alpha occ. eigenvalues -- -0.46854 -0.45577 -0.45445 -0.44563 -0.43382 Alpha occ. eigenvalues -- -0.42676 -0.42127 -0.41107 -0.41025 -0.40614 Alpha occ. eigenvalues -- -0.39611 -0.39015 -0.37346 -0.36229 -0.36073 Alpha occ. eigenvalues -- -0.35890 -0.35136 -0.34404 -0.33557 -0.32808 Alpha occ. eigenvalues -- -0.28359 -0.25120 -0.24428 -0.22548 -0.19227 Alpha virt. eigenvalues -- -0.01591 -0.00773 -0.00544 -0.00358 -0.00167 Alpha virt. eigenvalues -- 0.00803 0.01173 0.01571 0.02138 0.02814 Alpha virt. eigenvalues -- 0.03364 0.03579 0.04300 0.04494 0.04783 Alpha virt. eigenvalues -- 0.05517 0.05953 0.06341 0.06717 0.07218 Alpha virt. eigenvalues -- 0.07556 0.07726 0.08774 0.08992 0.09241 Alpha virt. eigenvalues -- 0.09761 0.10538 0.10923 0.11270 0.11826 Alpha virt. eigenvalues -- 0.12176 0.12323 0.12785 0.13205 0.13369 Alpha virt. eigenvalues -- 0.13820 0.14140 0.14427 0.14900 0.15130 Alpha virt. eigenvalues -- 0.15562 0.15744 0.16497 0.16696 0.16952 Alpha virt. eigenvalues -- 0.17252 0.17421 0.17971 0.18166 0.18232 Alpha virt. eigenvalues -- 0.18794 0.19444 0.19550 0.19875 0.20170 Alpha virt. eigenvalues -- 0.20368 0.20809 0.21252 0.21306 0.21490 Alpha virt. eigenvalues -- 0.21785 0.22014 0.22115 0.22485 0.22963 Alpha virt. eigenvalues -- 0.23199 0.23886 0.24000 0.24244 0.24528 Alpha virt. eigenvalues -- 0.24552 0.25202 0.25511 0.25705 0.26318 Alpha virt. eigenvalues -- 0.26493 0.26952 0.27337 0.27821 0.28342 Alpha virt. eigenvalues -- 0.28507 0.28810 0.29199 0.29674 0.29883 Alpha virt. eigenvalues -- 0.30572 0.30794 0.31124 0.31850 0.32444 Alpha virt. eigenvalues -- 0.32942 0.33434 0.33516 0.34532 0.34758 Alpha virt. eigenvalues -- 0.35249 0.35327 0.36544 0.37030 0.37572 Alpha virt. eigenvalues -- 0.38417 0.38617 0.39664 0.40974 0.41399 Alpha virt. eigenvalues -- 0.42078 0.42841 0.43025 0.43690 0.44390 Alpha virt. eigenvalues -- 0.46622 0.47453 0.48480 0.49348 0.50319 Alpha virt. eigenvalues -- 0.51028 0.51230 0.51882 0.52278 0.52953 Alpha virt. eigenvalues -- 0.53750 0.54149 0.54518 0.54857 0.55213 Alpha virt. eigenvalues -- 0.55411 0.55966 0.56503 0.56968 0.57526 Alpha virt. eigenvalues -- 0.57747 0.58043 0.58727 0.59260 0.59829 Alpha virt. eigenvalues -- 0.60327 0.60872 0.61464 0.61786 0.62698 Alpha virt. eigenvalues -- 0.62993 0.63125 0.63626 0.64371 0.64827 Alpha virt. eigenvalues -- 0.65588 0.66046 0.66498 0.66960 0.67569 Alpha virt. eigenvalues -- 0.68068 0.68856 0.68900 0.69719 0.70377 Alpha virt. eigenvalues -- 0.70460 0.70767 0.71181 0.71556 0.72348 Alpha virt. eigenvalues -- 0.73127 0.73906 0.74115 0.74822 0.75102 Alpha virt. eigenvalues -- 0.75568 0.76233 0.76763 0.77824 0.78373 Alpha virt. eigenvalues -- 0.79044 0.79409 0.79846 0.80594 0.81145 Alpha virt. eigenvalues -- 0.81461 0.81966 0.83014 0.84150 0.84300 Alpha virt. eigenvalues -- 0.84410 0.85129 0.85661 0.86157 0.86660 Alpha virt. eigenvalues -- 0.86830 0.87561 0.87925 0.89036 0.89285 Alpha virt. eigenvalues -- 0.89888 0.90716 0.91494 0.93349 0.94765 Alpha virt. eigenvalues -- 0.95737 0.96866 0.97184 0.97838 0.98399 Alpha virt. eigenvalues -- 1.00586 1.01656 1.02066 1.03255 1.03874 Alpha virt. eigenvalues -- 1.04787 1.05804 1.06147 1.07885 1.09191 Alpha virt. eigenvalues -- 1.09768 1.10461 1.11619 1.13464 1.13885 Alpha virt. eigenvalues -- 1.14806 1.15807 1.16503 1.16959 1.18002 Alpha virt. eigenvalues -- 1.19114 1.20048 1.20859 1.21325 1.22178 Alpha virt. eigenvalues -- 1.22546 1.23348 1.24718 1.25377 1.26015 Alpha virt. eigenvalues -- 1.27397 1.28309 1.28537 1.29264 1.30448 Alpha virt. eigenvalues -- 1.31679 1.32770 1.33406 1.34018 1.34650 Alpha virt. eigenvalues -- 1.35728 1.35833 1.36279 1.37090 1.37766 Alpha virt. eigenvalues -- 1.38106 1.39010 1.39303 1.40284 1.41325 Alpha virt. eigenvalues -- 1.42187 1.43099 1.45058 1.45538 1.47198 Alpha virt. eigenvalues -- 1.48152 1.49744 1.51058 1.53077 1.54197 Alpha virt. eigenvalues -- 1.54893 1.56226 1.57348 1.58684 1.60391 Alpha virt. eigenvalues -- 1.60837 1.63086 1.64009 1.65359 1.66541 Alpha virt. eigenvalues -- 1.67491 1.68862 1.69053 1.70374 1.71576 Alpha virt. eigenvalues -- 1.72788 1.76499 1.77413 1.78545 1.79713 Alpha virt. eigenvalues -- 1.79906 1.80643 1.81986 1.82901 1.84105 Alpha virt. eigenvalues -- 1.85025 1.86220 1.86479 1.89421 1.90800 Alpha virt. eigenvalues -- 1.92549 1.95946 1.97388 1.98449 1.98826 Alpha virt. eigenvalues -- 2.01102 2.02028 2.02974 2.06723 2.08528 Alpha virt. eigenvalues -- 2.10099 2.12393 2.12754 2.13015 2.14449 Alpha virt. eigenvalues -- 2.15376 2.17139 2.20138 2.21009 2.22839 Alpha virt. eigenvalues -- 2.24027 2.24648 2.26898 2.28000 2.29722 Alpha virt. eigenvalues -- 2.30893 2.31808 2.32711 2.36122 2.36504 Alpha virt. eigenvalues -- 2.37633 2.37979 2.38334 2.40245 2.41224 Alpha virt. eigenvalues -- 2.43707 2.45551 2.48060 2.51013 2.52724 Alpha virt. eigenvalues -- 2.56547 2.59080 2.61771 2.62547 2.64858 Alpha virt. eigenvalues -- 2.65352 2.66102 2.66932 2.68064 2.68306 Alpha virt. eigenvalues -- 2.69880 2.72799 2.73684 2.74358 2.75692 Alpha virt. eigenvalues -- 2.76398 2.77995 2.78588 2.79367 2.79906 Alpha virt. eigenvalues -- 2.81213 2.82899 2.84698 2.85055 2.87459 Alpha virt. eigenvalues -- 2.87659 2.89342 2.90783 2.91749 2.92875 Alpha virt. eigenvalues -- 2.94418 2.95442 2.96886 2.98894 3.01279 Alpha virt. eigenvalues -- 3.01725 3.03569 3.06484 3.08378 3.09616 Alpha virt. eigenvalues -- 3.10899 3.11062 3.12806 3.13563 3.13782 Alpha virt. eigenvalues -- 3.15693 3.16219 3.17555 3.18654 3.19373 Alpha virt. eigenvalues -- 3.21053 3.22614 3.23768 3.25242 3.26332 Alpha virt. eigenvalues -- 3.28323 3.29059 3.29409 3.30663 3.31010 Alpha virt. eigenvalues -- 3.32990 3.33960 3.34365 3.35146 3.37187 Alpha virt. eigenvalues -- 3.38386 3.38811 3.39593 3.39846 3.41738 Alpha virt. eigenvalues -- 3.43740 3.43881 3.44445 3.45291 3.45835 Alpha virt. eigenvalues -- 3.46182 3.47960 3.48862 3.50783 3.52515 Alpha virt. eigenvalues -- 3.52770 3.54224 3.54932 3.55682 3.56427 Alpha virt. eigenvalues -- 3.58014 3.59289 3.59592 3.60442 3.61504 Alpha virt. eigenvalues -- 3.61899 3.62749 3.63637 3.64269 3.64790 Alpha virt. eigenvalues -- 3.65881 3.66623 3.67929 3.68442 3.69748 Alpha virt. eigenvalues -- 3.70758 3.73389 3.73945 3.74286 3.75499 Alpha virt. eigenvalues -- 3.76581 3.78888 3.80904 3.81591 3.82428 Alpha virt. eigenvalues -- 3.83813 3.84150 3.86522 3.87880 3.88304 Alpha virt. eigenvalues -- 3.92764 3.93582 3.94090 3.96321 3.98070 Alpha virt. eigenvalues -- 3.99043 4.00165 4.01869 4.05840 4.07180 Alpha virt. eigenvalues -- 4.09259 4.10963 4.12029 4.14632 4.15638 Alpha virt. eigenvalues -- 4.16324 4.19226 4.21453 4.22635 4.22922 Alpha virt. eigenvalues -- 4.24857 4.34329 4.36101 4.43596 4.45483 Alpha virt. eigenvalues -- 4.54882 4.57044 4.66387 4.69557 4.77088 Alpha virt. eigenvalues -- 4.83297 4.86344 4.89045 4.99665 5.01808 Alpha virt. eigenvalues -- 5.06192 5.16140 5.19538 5.24441 5.28226 Alpha virt. eigenvalues -- 5.32587 5.42670 5.43969 5.47944 5.55922 Alpha virt. eigenvalues -- 5.63995 5.86464 6.01149 6.85806 6.91993 Alpha virt. eigenvalues -- 6.99047 7.03304 7.03481 7.07813 7.31241 Alpha virt. eigenvalues -- 7.37150 7.45301 7.52113 23.67006 23.70734 Alpha virt. eigenvalues -- 23.95982 23.96235 23.99229 24.03413 24.04664 Alpha virt. eigenvalues -- 24.07208 24.10542 24.14578 24.15030 24.16725 Alpha virt. eigenvalues -- 24.17731 24.24564 24.27619 35.75165 50.00560 Alpha virt. eigenvalues -- 50.06030 Molecular 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389 7D+2 0.01450 390 7D-2 0.01952 391 17 C 1S 1.10326 392 2S 0.88507 393 2PX 0.24028 394 2PY 0.23022 395 2PZ 0.18389 396 3S 0.77735 397 3PX 0.52386 398 3PY 0.50474 399 3PZ 0.43941 400 4S 0.40126 401 4PX 0.18737 402 4PY 0.24281 403 4PZ 0.33753 404 5S 0.23420 405 5PX -0.02562 406 5PY 0.01240 407 5PZ 0.08680 408 6D 0 0.00174 409 6D+1 0.00215 410 6D-1 0.00158 411 6D+2 0.00482 412 6D-2 0.00508 413 7D 0 0.01139 414 7D+1 0.02066 415 7D-1 0.00906 416 7D+2 0.01471 417 7D-2 0.02784 418 18 H 1S 0.28055 419 2S 0.52470 420 3S 0.08338 421 4PX 0.00744 422 4PY 0.01396 423 4PZ 0.00634 424 19 H 1S 0.28076 425 2S 0.52768 426 3S 0.08181 427 4PX 0.00649 428 4PY 0.01343 429 4PZ 0.00792 430 20 H 1S 0.28038 431 2S 0.52491 432 3S 0.07755 433 4PX 0.01732 434 4PY 0.00390 435 4PZ 0.00724 436 21 O 1S 1.08388 437 2S 0.90889 438 2PX 0.28608 439 2PY 0.31388 440 2PZ 0.37954 441 3S 0.98119 442 3PX 0.62834 443 3PY 0.66869 444 3PZ 0.76894 445 4S 0.92768 446 4PX 0.44844 447 4PY 0.48300 448 4PZ 0.60744 449 5S 0.04196 450 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0.33445 511 2PY 0.27825 512 2PZ 0.36911 513 3S 0.99128 514 3PX 0.69255 515 3PY 0.61047 516 3PZ 0.75120 517 4S 0.87894 518 4PX 0.50415 519 4PY 0.41220 520 4PZ 0.61492 521 5S 0.04505 522 5PX -0.01665 523 5PY -0.00467 524 5PZ 0.03800 525 6D 0 0.00039 526 6D+1 0.00028 527 6D-1 0.00024 528 6D+2 0.00024 529 6D-2 0.00130 530 7D 0 0.00410 531 7D+1 0.00389 532 7D-1 0.00421 533 7D+2 0.00369 534 7D-2 0.01159 535 27 H 1S 0.26357 536 2S 0.34182 537 3S 0.00667 538 4PX 0.02181 539 4PY 0.02269 540 4PZ 0.01794 541 28 H 1S 0.28348 542 2S 0.51200 543 3S 0.07506 544 4PX 0.00542 545 4PY 0.01446 546 4PZ 0.00439 547 29 H 1S 0.27954 548 2S 0.49782 549 3S 0.06419 550 4PX 0.00388 551 4PY 0.00502 552 4PZ 0.01464 553 30 H 1S 0.27752 554 2S 0.43988 555 3S 0.01368 556 4PX 0.01091 557 4PY 0.02142 558 4PZ 0.01511 559 31 H 1S 0.28044 560 2S 0.52901 561 3S 0.09485 562 4PX 0.00710 563 4PY 0.01046 564 4PZ 0.01001 565 32 H 1S 0.28104 566 2S 0.52831 567 3S 0.08972 568 4PX 0.00628 569 4PY 0.01235 570 4PZ 0.00860 571 33 H 1S 0.28038 572 2S 0.49922 573 3S 0.08414 574 4PX 0.00662 575 4PY 0.00950 576 4PZ 0.00888 577 34 H 1S 0.27853 578 2S 0.49908 579 3S 0.06833 580 4PX 0.00663 581 4PY 0.00513 582 4PZ 0.01260 583 35 H 1S 0.27872 584 2S 0.49882 585 3S 0.07144 586 4PX 0.00522 587 4PY 0.01293 588 4PZ 0.00626 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.477322 -0.010546 -0.247696 0.204001 -0.134144 -0.057171 2 C -0.010546 5.517709 0.134002 0.692021 -0.758156 -0.305770 3 C -0.247696 0.134002 6.923555 -1.080661 0.206671 0.069106 4 C 0.204001 0.692021 -1.080661 11.196188 -0.616169 -3.005533 5 C -0.134144 -0.758156 0.206671 -0.616169 7.940293 -0.253548 6 C -0.057171 -0.305770 0.069106 -3.005533 -0.253548 8.049276 7 C -0.014428 0.624840 -0.252238 -0.560204 -0.544773 0.892314 8 H -0.004800 -0.084556 0.021135 -0.006546 0.037994 0.011370 9 H 0.003989 0.013270 -0.008365 0.027278 -0.064939 0.383290 10 N 0.003048 0.012760 0.030479 -0.107082 0.136835 -0.053056 11 C -0.023880 -0.134413 0.190668 -0.630650 -0.209262 0.393290 12 C -0.004847 -0.037499 0.101163 0.241403 0.046442 -0.601392 13 C 0.001058 0.015280 -0.048768 -0.006826 -0.051912 0.120773 14 C 0.000168 -0.000434 -0.024390 -0.325303 -0.109926 0.389250 15 C 0.000005 -0.000560 0.002113 -0.006352 -0.010582 0.007341 16 C -0.000008 0.001334 -0.003789 -0.001445 0.011029 0.006310 17 C -0.000092 -0.015452 0.030657 0.051857 0.125587 -0.174213 18 H 0.000002 -0.000021 -0.000001 0.001188 0.006544 -0.005008 19 H 0.000000 0.000000 0.000001 0.000030 0.000045 -0.000029 20 H -0.000000 -0.000000 0.000000 -0.000021 -0.000072 0.000034 21 O -0.000000 0.000001 0.000187 0.001261 -0.000515 -0.000997 22 C -0.000000 -0.000008 -0.000048 -0.000426 0.000341 0.000037 23 H -0.000000 -0.000000 0.000000 0.000004 -0.000007 -0.000002 24 H 0.000000 0.000000 -0.000003 -0.000017 0.000065 0.000013 25 H -0.000000 -0.000000 0.000001 0.000003 -0.000037 -0.000001 26 O -0.000047 -0.001050 -0.001712 -0.057744 0.024485 0.025866 27 H 0.000001 0.000054 -0.000099 0.001233 -0.000279 -0.000690 28 H 0.000436 0.006562 -0.006407 -0.030144 -0.031612 0.084533 29 H -0.000435 -0.005901 0.004616 0.032063 -0.002098 -0.047747 30 H 0.000318 0.002465 -0.007565 -0.084000 0.004809 0.070506 31 H 0.002037 0.014544 -0.039919 0.372790 -0.042200 0.021104 32 H 0.002828 -0.048397 0.369814 -0.035348 0.011539 0.002561 33 H 0.451170 -0.105630 0.018696 -0.000158 0.001035 0.007591 34 H 0.390702 -0.007825 -0.038065 -0.012664 0.002509 0.011548 35 H 0.415283 -0.015595 -0.052129 0.005791 -0.005040 -0.006163 7 8 9 10 11 12 1 C -0.014428 -0.004800 0.003989 0.003048 -0.023880 -0.004847 2 C 0.624840 -0.084556 0.013270 0.012760 -0.134413 -0.037499 3 C -0.252238 0.021135 -0.008365 0.030479 0.190668 0.101163 4 C -0.560204 -0.006546 0.027278 -0.107082 -0.630650 0.241403 5 C -0.544773 0.037994 -0.064939 0.136835 -0.209262 0.046442 6 C 0.892314 0.011370 0.383290 -0.053056 0.393290 -0.601392 7 C 5.802277 0.350994 -0.016409 0.019064 0.017045 -0.091924 8 H 0.350994 0.606921 -0.007308 -0.000881 0.001096 -0.000452 9 H -0.016409 -0.007308 0.600971 -0.005014 -0.001054 0.002801 10 N 0.019064 -0.000881 -0.005014 6.728347 0.282716 -0.258547 11 C 0.017045 0.001096 -0.001054 0.282716 7.144332 -1.270502 12 C -0.091924 -0.000452 0.002801 -0.258547 -1.270502 10.622478 13 C -0.017166 -0.000068 -0.001818 0.217435 -1.875611 2.237710 14 C 0.034375 -0.000008 -0.001063 0.088001 1.004347 -3.567020 15 C 0.002346 -0.000002 0.000095 0.009961 0.201878 -1.199341 16 C -0.006042 0.000006 -0.000355 -0.016465 -0.225144 0.390924 17 C 0.037621 -0.000098 0.001708 -0.093461 0.387353 -0.940878 18 H -0.000448 0.000000 0.000005 -0.000264 -0.044474 -0.044667 19 H 0.000001 -0.000000 0.000000 0.000081 0.009853 0.024331 20 H 0.000001 0.000000 -0.000000 -0.000016 0.000276 -0.007977 21 O -0.000040 -0.000000 0.000000 -0.000400 0.022885 -0.068227 22 C 0.000014 -0.000000 -0.000001 -0.000221 -0.005654 0.006023 23 H 0.000000 0.000000 0.000000 -0.000004 -0.000197 0.001943 24 H 0.000000 0.000000 -0.000000 0.000021 0.001156 -0.000191 25 H -0.000000 -0.000000 -0.000000 -0.000005 -0.000214 0.001697 26 O 0.000128 -0.000000 0.000078 0.006756 0.087858 -0.395562 27 H -0.000071 0.000000 0.000001 0.001377 -0.005540 0.098935 28 H 0.006486 0.000038 -0.000904 -0.044132 0.417864 -0.060373 29 H 0.000088 0.000021 -0.000888 -0.072081 0.425396 -0.015573 30 H 0.001382 0.000042 -0.000370 0.344572 -0.034242 -0.010019 31 H -0.003569 0.000110 -0.000531 -0.004444 0.005683 -0.001778 32 H 0.025404 -0.000514 0.000113 -0.000564 -0.000105 0.000046 33 H -0.005455 0.005565 -0.000074 0.000003 -0.000061 -0.000004 34 H 0.010726 0.000127 0.000019 0.000034 0.000240 0.000013 35 H 0.017727 0.000032 0.000019 -0.000104 -0.000322 -0.000015 13 14 15 16 17 18 1 C 0.001058 0.000168 0.000005 -0.000008 -0.000092 0.000002 2 C 0.015280 -0.000434 -0.000560 0.001334 -0.015452 -0.000021 3 C -0.048768 -0.024390 0.002113 -0.003789 0.030657 -0.000001 4 C -0.006826 -0.325303 -0.006352 -0.001445 0.051857 0.001188 5 C -0.051912 -0.109926 -0.010582 0.011029 0.125587 0.006544 6 C 0.120773 0.389250 0.007341 0.006310 -0.174213 -0.005008 7 C -0.017166 0.034375 0.002346 -0.006042 0.037621 -0.000448 8 H -0.000068 -0.000008 -0.000002 0.000006 -0.000098 0.000000 9 H -0.001818 -0.001063 0.000095 -0.000355 0.001708 0.000005 10 N 0.217435 0.088001 0.009961 -0.016465 -0.093461 -0.000264 11 C -1.875611 1.004347 0.201878 -0.225144 0.387353 -0.044474 12 C 2.237710 -3.567020 -1.199341 0.390924 -0.940878 -0.044667 13 C 14.037554 -3.525913 -2.589501 -0.031440 -2.243060 0.013248 14 C -3.525913 11.494210 1.218723 0.006410 -0.859074 -0.013209 15 C -2.589501 1.218723 7.683184 0.203892 0.067309 0.044332 16 C -0.031440 0.006410 0.203892 6.440321 -0.783518 -0.031436 17 C -2.243060 -0.859074 0.067309 -0.783518 10.437071 0.402113 18 H 0.013248 -0.013209 0.044332 -0.031436 0.402113 0.586862 19 H -0.016088 0.008380 -0.057493 0.387731 -0.019745 -0.005673 20 H -0.071114 -0.152073 0.531802 0.012433 0.032996 -0.000506 21 O -0.547829 0.351187 0.081149 0.019682 0.025519 0.000252 22 C 0.170171 -0.085219 -0.218150 -0.023219 0.014128 0.000092 23 H 0.013841 0.006621 -0.007561 -0.001661 0.000766 -0.000000 24 H -0.010890 -0.009907 0.008079 0.010572 -0.003163 0.000000 25 H 0.009536 -0.030656 0.003047 0.010511 0.001867 0.000000 26 O 0.241294 0.124949 0.017469 -0.014585 -0.004790 -0.000519 27 H 0.128900 -0.195781 -0.026049 0.001076 -0.015641 0.000037 28 H -0.032796 0.004131 -0.009063 0.038199 -0.036283 0.007367 29 H -0.035104 0.001059 0.007427 -0.017522 0.062520 0.000431 30 H 0.007705 0.008112 -0.005285 0.002472 -0.023573 0.000116 31 H 0.004035 0.001001 0.000037 -0.000077 -0.002207 -0.000000 32 H -0.000097 -0.000019 0.000001 0.000000 0.000048 0.000000 33 H -0.000000 -0.000000 -0.000000 0.000000 -0.000004 0.000000 34 H -0.000001 -0.000000 -0.000000 0.000000 -0.000001 -0.000000 35 H 0.000004 0.000001 0.000000 -0.000000 0.000002 0.000000 19 20 21 22 23 24 1 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 2 C 0.000000 -0.000000 0.000001 -0.000008 -0.000000 0.000000 3 C 0.000001 0.000000 0.000187 -0.000048 0.000000 -0.000003 4 C 0.000030 -0.000021 0.001261 -0.000426 0.000004 -0.000017 5 C 0.000045 -0.000072 -0.000515 0.000341 -0.000007 0.000065 6 C -0.000029 0.000034 -0.000997 0.000037 -0.000002 0.000013 7 C 0.000001 0.000001 -0.000040 0.000014 0.000000 0.000000 8 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 9 H 0.000000 -0.000000 0.000000 -0.000001 0.000000 -0.000000 10 N 0.000081 -0.000016 -0.000400 -0.000221 -0.000004 0.000021 11 C 0.009853 0.000276 0.022885 -0.005654 -0.000197 0.001156 12 C 0.024331 -0.007977 -0.068227 0.006023 0.001943 -0.000191 13 C -0.016088 -0.071114 -0.547829 0.170171 0.013841 -0.010890 14 C 0.008380 -0.152073 0.351187 -0.085219 0.006621 -0.009907 15 C -0.057493 0.531802 0.081149 -0.218150 -0.007561 0.008079 16 C 0.387731 0.012433 0.019682 -0.023219 -0.001661 0.010572 17 C -0.019745 0.032996 0.025519 0.014128 0.000766 -0.003163 18 H -0.005673 -0.000506 0.000252 0.000092 -0.000000 0.000000 19 H 0.592412 -0.005643 -0.000441 0.000167 -0.000001 0.000029 20 H -0.005643 0.586081 -0.010989 -0.002791 0.000166 -0.000503 21 O -0.000441 -0.010989 8.581501 0.209821 -0.047721 -0.040484 22 C 0.000167 -0.002791 0.209821 4.819344 0.403284 0.417647 23 H -0.000001 0.000166 -0.047721 0.403284 0.544104 -0.026977 24 H 0.000029 -0.000503 -0.040484 0.417647 -0.026977 0.562649 25 H 0.000032 -0.000596 -0.039773 0.417971 -0.026914 -0.048660 26 O 0.000191 -0.000092 -0.011651 -0.002681 -0.000034 0.000156 27 H -0.000006 -0.000097 0.035302 0.000718 0.000202 -0.000021 28 H -0.000103 -0.000001 0.000010 0.000028 0.000000 0.000000 29 H 0.000024 -0.000003 0.000141 0.000012 -0.000000 0.000000 30 H -0.000004 0.000003 -0.000170 0.000057 0.000000 0.000000 31 H -0.000000 0.000000 0.000001 -0.000001 0.000000 0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 33 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 34 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C -0.000000 -0.000047 0.000001 0.000436 -0.000435 0.000318 2 C -0.000000 -0.001050 0.000054 0.006562 -0.005901 0.002465 3 C 0.000001 -0.001712 -0.000099 -0.006407 0.004616 -0.007565 4 C 0.000003 -0.057744 0.001233 -0.030144 0.032063 -0.084000 5 C -0.000037 0.024485 -0.000279 -0.031612 -0.002098 0.004809 6 C -0.000001 0.025866 -0.000690 0.084533 -0.047747 0.070506 7 C -0.000000 0.000128 -0.000071 0.006486 0.000088 0.001382 8 H -0.000000 -0.000000 0.000000 0.000038 0.000021 0.000042 9 H -0.000000 0.000078 0.000001 -0.000904 -0.000888 -0.000370 10 N -0.000005 0.006756 0.001377 -0.044132 -0.072081 0.344572 11 C -0.000214 0.087858 -0.005540 0.417864 0.425396 -0.034242 12 C 0.001697 -0.395562 0.098935 -0.060373 -0.015573 -0.010019 13 C 0.009536 0.241294 0.128900 -0.032796 -0.035104 0.007705 14 C -0.030656 0.124949 -0.195781 0.004131 0.001059 0.008112 15 C 0.003047 0.017469 -0.026049 -0.009063 0.007427 -0.005285 16 C 0.010511 -0.014585 0.001076 0.038199 -0.017522 0.002472 17 C 0.001867 -0.004790 -0.015641 -0.036283 0.062520 -0.023573 18 H 0.000000 -0.000519 0.000037 0.007367 0.000431 0.000116 19 H 0.000032 0.000191 -0.000006 -0.000103 0.000024 -0.000004 20 H -0.000596 -0.000092 -0.000097 -0.000001 -0.000003 0.000003 21 O -0.039773 -0.011651 0.035302 0.000010 0.000141 -0.000170 22 C 0.417971 -0.002681 0.000718 0.000028 0.000012 0.000057 23 H -0.026914 -0.000034 0.000202 0.000000 -0.000000 0.000000 24 H -0.048660 0.000156 -0.000021 0.000000 0.000000 0.000000 25 H 0.561309 0.000106 0.000026 -0.000000 0.000000 -0.000001 26 O 0.000106 8.235694 0.250825 0.001027 -0.000660 -0.003606 27 H 0.000026 0.250825 0.400634 0.000134 -0.000978 0.000316 28 H -0.000000 0.001027 0.000134 0.628813 -0.058134 0.009092 29 H 0.000000 -0.000660 -0.000978 -0.058134 0.589262 -0.000943 30 H -0.000001 -0.003606 0.000316 0.009092 -0.000943 0.485712 31 H -0.000000 -0.000139 -0.000011 0.000023 0.000092 0.010679 32 H -0.000000 0.000001 -0.000000 -0.000000 -0.000001 -0.000067 33 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H -0.000000 0.000000 0.000000 0.000001 -0.000000 0.000001 35 H 0.000000 -0.000000 -0.000000 -0.000000 0.000001 -0.000001 31 32 33 34 35 1 C 0.002037 0.002828 0.451170 0.390702 0.415283 2 C 0.014544 -0.048397 -0.105630 -0.007825 -0.015595 3 C -0.039919 0.369814 0.018696 -0.038065 -0.052129 4 C 0.372790 -0.035348 -0.000158 -0.012664 0.005791 5 C -0.042200 0.011539 0.001035 0.002509 -0.005040 6 C 0.021104 0.002561 0.007591 0.011548 -0.006163 7 C -0.003569 0.025404 -0.005455 0.010726 0.017727 8 H 0.000110 -0.000514 0.005565 0.000127 0.000032 9 H -0.000531 0.000113 -0.000074 0.000019 0.000019 10 N -0.004444 -0.000564 0.000003 0.000034 -0.000104 11 C 0.005683 -0.000105 -0.000061 0.000240 -0.000322 12 C -0.001778 0.000046 -0.000004 0.000013 -0.000015 13 C 0.004035 -0.000097 -0.000000 -0.000001 0.000004 14 C 0.001001 -0.000019 -0.000000 -0.000000 0.000001 15 C 0.000037 0.000001 -0.000000 -0.000000 0.000000 16 C -0.000077 0.000000 0.000000 0.000000 -0.000000 17 C -0.002207 0.000048 -0.000004 -0.000001 0.000002 18 H -0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 20 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 O 0.000001 0.000000 -0.000000 -0.000000 0.000000 22 C -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 23 H 0.000000 0.000000 0.000000 -0.000000 0.000000 24 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 25 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 26 O -0.000139 0.000001 0.000000 0.000000 -0.000000 27 H -0.000011 -0.000000 0.000000 0.000000 -0.000000 28 H 0.000023 -0.000000 0.000000 0.000001 -0.000000 29 H 0.000092 -0.000001 0.000000 -0.000000 0.000001 30 H 0.010679 -0.000067 0.000000 0.000001 -0.000001 31 H 0.602470 -0.007856 0.000024 -0.000018 -0.000012 32 H -0.007856 0.603722 -0.000126 0.001583 0.001736 33 H 0.000024 -0.000126 0.569450 -0.027011 -0.026277 34 H -0.000018 0.001583 -0.027011 0.580411 -0.042028 35 H -0.000012 0.001736 -0.026277 -0.042028 0.580472 Mulliken charges: 1 1 C -0.454273 2 C 0.496972 3 C -0.291008 4 C -0.259816 5 C 0.279046 6 C -0.034789 7 C -0.330070 8 H 0.069782 9 H 0.075456 10 N -0.224750 11 C -0.132613 12 C 0.800877 13 C -0.112543 14 C 0.159071 15 C 0.039748 16 C -0.386200 17 C -0.463869 18 H 0.083635 19 H 0.081917 20 H 0.088700 21 O -0.559665 22 C -0.121435 23 H 0.140145 24 H 0.140427 25 H 0.140749 26 O -0.522012 27 H 0.325490 28 H 0.105211 29 H 0.134917 30 H 0.221485 31 H 0.068129 32 H 0.073699 33 H 0.111266 34 H 0.129702 35 H 0.126618 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.086687 2 C 0.496972 3 C -0.217309 4 C -0.191687 5 C 0.279046 6 C 0.040668 7 C -0.260288 10 N -0.003265 11 C 0.107515 12 C 0.800877 13 C -0.112543 14 C 0.159071 15 C 0.128448 16 C -0.304283 17 C -0.380234 21 O -0.559665 22 C 0.299887 26 O -0.196522 Electronic spatial extent (au): = 7395.9754 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3220 Y= -0.9447 Z= -0.0809 Tot= 4.4248 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.6269 YY= -100.4432 ZZ= -111.6821 XY= 5.5155 XZ= -2.4663 YZ= -2.7728 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.6238 YY= -1.1925 ZZ= -12.4314 XY= 5.5155 XZ= -2.4663 YZ= -2.7728 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -163.8540 YYY= -17.9976 ZZZ= -6.8842 XYY= -26.6519 XXY= -42.7903 XXZ= 5.6436 XZZ= -8.9536 YZZ= -9.4558 YYZ= 1.0643 XYZ= -17.9501 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7907.2346 YYYY= -960.7915 ZZZZ= -337.1717 XXXY= 220.0504 XXXZ= -58.8960 YYYX= 73.5166 YYYZ= 21.6243 ZZZX= 14.6597 ZZZY= -3.5396 XXYY= -1553.0551 XXZZ= -1567.9029 YYZZ= -221.4160 XXYZ= -18.7093 YYXZ= -5.6229 ZZXY= 24.9658 N-N= 1.219239988687D+03 E-N=-4.271833994148D+03 KE= 7.839826531268D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177175 29.126799 2 O -19.162545 29.126861 3 O -14.312403 22.049185 4 O -10.242497 15.954004 5 O -10.241502 15.957678 6 O -10.238892 15.954487 7 O -10.204558 15.956309 8 O -10.200109 15.954275 9 O -10.185248 15.951830 10 O -10.182765 15.951031 11 O -10.175979 15.951738 12 O -10.174291 15.952841 13 O -10.161090 15.952159 14 O -10.159324 15.951539 15 O -10.158716 15.952423 16 O -10.157589 15.952537 17 O -10.156130 15.954071 18 O -10.155651 15.951987 19 O -1.095899 2.481432 20 O -1.064889 2.658618 21 O -0.929437 1.788672 22 O -0.865237 1.586284 23 O -0.839697 1.526349 24 O -0.784330 1.632540 25 O -0.765750 1.717610 26 O -0.748426 1.604227 27 O -0.736992 1.588737 28 O -0.714098 1.669594 29 O -0.693117 1.564516 30 O -0.657811 1.578219 31 O -0.625117 1.677739 32 O -0.612785 1.481118 33 O -0.592302 1.562048 34 O -0.572737 1.489399 35 O -0.567425 1.634648 36 O -0.532514 1.578851 37 O -0.519054 1.349228 38 O -0.506722 1.523929 39 O -0.491484 1.297684 40 O -0.484871 1.348924 41 O -0.468539 1.501331 42 O -0.455770 1.380312 43 O -0.454451 1.361455 44 O -0.445625 1.295504 45 O -0.433823 1.458622 46 O -0.426759 1.379978 47 O -0.421266 1.468705 48 O -0.411075 1.035780 49 O -0.410250 1.232456 50 O -0.406140 1.834151 51 O -0.396109 1.388213 52 O -0.390152 1.534189 53 O -0.373459 1.265235 54 O -0.362291 1.737065 55 O -0.360728 1.888262 56 O -0.358896 1.366615 57 O -0.351363 1.609512 58 O -0.344044 1.517315 59 O -0.335566 1.435937 60 O -0.328082 1.431183 61 O -0.283585 1.335394 62 O -0.251204 1.356548 63 O -0.244276 1.119113 64 O -0.225479 1.656748 65 O -0.192269 1.459581 66 V -0.015914 1.418218 67 V -0.007732 0.513621 68 V -0.005436 1.254168 69 V -0.003575 0.990587 70 V -0.001666 0.814387 71 V 0.008034 0.521370 72 V 0.011727 0.966581 73 V 0.015709 0.348753 74 V 0.021381 0.315696 75 V 0.028139 0.360767 76 V 0.033639 0.289794 77 V 0.035791 0.266373 78 V 0.042997 0.328387 79 V 0.044938 0.421431 80 V 0.047832 0.322495 81 V 0.055168 0.342272 82 V 0.059525 0.295951 83 V 0.063410 0.341715 84 V 0.067172 0.345685 85 V 0.072175 0.304401 86 V 0.075561 0.350628 87 V 0.077263 0.347358 88 V 0.087743 0.409619 89 V 0.089921 0.327215 90 V 0.092414 0.333941 91 V 0.097606 0.475041 92 V 0.105380 0.460475 93 V 0.109229 0.527326 94 V 0.112695 0.402595 95 V 0.118264 0.990952 96 V 0.121761 0.455608 97 V 0.123225 0.508037 98 V 0.127848 0.554433 99 V 0.132050 0.632867 100 V 0.133694 0.565226 101 V 0.138201 0.723362 102 V 0.141403 0.639147 103 V 0.144270 0.584018 104 V 0.149001 0.812470 105 V 0.151296 0.545552 106 V 0.155625 0.700767 107 V 0.157444 0.685090 108 V 0.164969 0.648393 109 V 0.166963 0.516462 110 V 0.169517 0.728543 111 V 0.172523 0.734322 112 V 0.174209 0.797972 113 V 0.179714 0.637767 114 V 0.181659 0.815653 115 V 0.182325 0.624054 116 V 0.187936 0.745002 117 V 0.194435 0.750267 118 V 0.195502 0.774571 119 V 0.198747 0.732695 120 V 0.201705 0.800075 121 V 0.203677 0.740531 122 V 0.208093 0.658857 123 V 0.212521 0.913176 124 V 0.213059 0.814068 125 V 0.214902 0.775076 126 V 0.217849 0.863273 127 V 0.220138 0.839850 128 V 0.221153 0.999044 129 V 0.224851 0.738661 130 V 0.229627 0.879241 131 V 0.231989 0.792489 132 V 0.238863 0.696957 133 V 0.240000 0.762792 134 V 0.242444 0.739057 135 V 0.245279 0.731716 136 V 0.245517 0.847661 137 V 0.252022 0.840946 138 V 0.255107 0.937814 139 V 0.257047 0.697380 140 V 0.263183 0.779119 141 V 0.264928 1.011690 142 V 0.269522 0.897125 143 V 0.273369 1.075393 144 V 0.278214 1.124967 145 V 0.283423 0.792928 146 V 0.285068 0.838183 147 V 0.288097 0.898679 148 V 0.291995 0.946391 149 V 0.296742 0.806280 150 V 0.298831 1.031187 151 V 0.305719 1.116757 152 V 0.307944 1.266494 153 V 0.311240 0.806990 154 V 0.318500 1.051246 155 V 0.324439 0.978815 156 V 0.329425 1.011918 157 V 0.334342 1.070428 158 V 0.335160 1.211705 159 V 0.345325 0.779498 160 V 0.347577 1.151188 161 V 0.352485 0.977261 162 V 0.353270 1.339779 163 V 0.365439 1.163486 164 V 0.370296 1.292551 165 V 0.375724 1.223613 166 V 0.384165 1.346180 167 V 0.386171 1.646033 168 V 0.396642 1.702197 169 V 0.409736 1.224304 170 V 0.413990 1.480297 171 V 0.420782 0.935288 172 V 0.428411 1.020803 173 V 0.430251 0.988365 174 V 0.436898 1.064703 175 V 0.443905 1.092709 176 V 0.466219 1.324703 177 V 0.474534 1.365240 178 V 0.484796 1.374295 179 V 0.493484 1.471224 180 V 0.503192 1.745360 181 V 0.510277 1.257281 182 V 0.512300 1.418889 183 V 0.518823 1.647291 184 V 0.522777 1.485170 185 V 0.529531 1.393586 186 V 0.537497 1.418415 187 V 0.541495 1.370615 188 V 0.545181 1.439919 189 V 0.548571 1.614231 190 V 0.552130 1.663943 191 V 0.554113 1.589321 192 V 0.559661 1.417400 193 V 0.565033 1.451189 194 V 0.569677 1.685958 195 V 0.575264 1.445984 196 V 0.577472 1.641346 197 V 0.580431 1.517991 198 V 0.587269 1.402509 199 V 0.592605 1.625668 200 V 0.598290 1.562731 201 V 0.603269 1.568631 202 V 0.608719 1.509059 203 V 0.614636 1.531317 204 V 0.617858 1.468711 205 V 0.626976 1.497048 206 V 0.629929 1.720291 207 V 0.631250 1.631505 208 V 0.636258 1.853269 209 V 0.643712 1.866055 210 V 0.648270 1.578961 211 V 0.655883 1.580300 212 V 0.660462 1.701920 213 V 0.664976 1.739196 214 V 0.669600 1.694133 215 V 0.675692 1.711008 216 V 0.680680 1.802590 217 V 0.688557 1.868439 218 V 0.689000 1.633465 219 V 0.697186 1.738584 220 V 0.703767 1.674292 221 V 0.704601 1.699475 222 V 0.707666 1.664708 223 V 0.711811 1.835936 224 V 0.715556 2.048452 225 V 0.723479 1.723992 226 V 0.731273 1.636008 227 V 0.739060 1.707583 228 V 0.741153 2.057350 229 V 0.748222 1.786236 230 V 0.751024 1.776431 231 V 0.755681 1.787873 232 V 0.762327 1.859301 233 V 0.767625 1.759184 234 V 0.778244 1.646987 235 V 0.783726 2.024159 236 V 0.790443 1.581031 237 V 0.794085 1.708514 238 V 0.798458 1.682363 239 V 0.805936 1.840573 240 V 0.811450 1.900707 241 V 0.814615 1.919174 242 V 0.819660 1.835470 243 V 0.830143 1.927280 244 V 0.841501 1.802579 245 V 0.842999 1.725635 246 V 0.844098 2.005403 247 V 0.851293 1.779036 248 V 0.856606 1.762415 249 V 0.861567 1.730661 250 V 0.866602 1.789971 251 V 0.868298 1.760656 252 V 0.875607 1.901620 253 V 0.879246 1.748987 254 V 0.890363 1.689211 255 V 0.892850 1.829964 256 V 0.898885 1.781049 257 V 0.907157 1.959979 258 V 0.914940 1.916718 259 V 0.933492 1.683155 260 V 0.947647 1.810645 261 V 0.957367 1.827146 262 V 0.968664 1.831637 263 V 0.971843 1.893507 264 V 0.978379 1.833010 265 V 0.983993 1.766704 266 V 1.005855 1.753048 267 V 1.016561 1.629953 268 V 1.020659 1.737551 269 V 1.032550 1.784278 270 V 1.038735 1.713854 271 V 1.047867 1.800635 272 V 1.058037 1.866841 273 V 1.061472 1.802478 274 V 1.078848 1.718829 275 V 1.091906 1.788137 276 V 1.097678 1.931784 277 V 1.104609 2.114342 278 V 1.116193 1.879652 279 V 1.134639 1.889288 280 V 1.138854 2.099227 281 V 1.148058 1.954010 282 V 1.158066 2.012465 283 V 1.165027 2.102376 284 V 1.169588 2.122923 285 V 1.180020 1.963640 286 V 1.191138 2.011768 287 V 1.200482 2.069497 288 V 1.208588 2.105809 289 V 1.213249 1.986768 290 V 1.221780 2.122126 291 V 1.225463 2.111162 292 V 1.233477 2.066744 293 V 1.247178 2.136054 294 V 1.253773 2.049830 295 V 1.260154 2.050488 296 V 1.273974 2.195060 297 V 1.283092 2.192112 298 V 1.285375 2.255014 299 V 1.292642 2.230847 300 V 1.304483 2.229069 301 V 1.316787 2.315126 302 V 1.327700 2.251704 303 V 1.334061 2.439311 304 V 1.340179 2.403714 305 V 1.346504 2.474034 306 V 1.357284 2.390234 307 V 1.358329 2.480050 308 V 1.362790 2.393365 309 V 1.370900 2.429004 310 V 1.377661 2.545962 311 V 1.381063 2.388525 312 V 1.390103 2.667372 313 V 1.393029 2.302686 314 V 1.402841 2.424173 315 V 1.413249 2.431295 316 V 1.421874 2.278698 317 V 1.430985 2.276872 318 V 1.450575 2.712536 319 V 1.455381 2.531646 320 V 1.471977 2.480448 321 V 1.481525 2.304077 322 V 1.497435 2.485000 323 V 1.510578 2.686621 324 V 1.530772 2.731421 325 V 1.541970 2.713556 326 V 1.548929 2.675819 327 V 1.562260 2.623836 328 V 1.573478 2.734002 329 V 1.586836 2.517465 330 V 1.603906 2.939288 331 V 1.608367 2.758097 332 V 1.630856 2.618881 333 V 1.640087 2.598344 334 V 1.653592 2.740665 335 V 1.665410 2.617669 336 V 1.674911 2.678741 337 V 1.688616 2.550174 338 V 1.690526 2.925600 339 V 1.703738 2.846047 340 V 1.715765 2.828725 341 V 1.727883 3.129706 342 V 1.764994 2.819451 343 V 1.774133 2.865630 344 V 1.785451 2.887174 345 V 1.797126 2.872007 346 V 1.799061 2.881660 347 V 1.806433 3.033510 348 V 1.819856 3.013316 349 V 1.829011 2.863162 350 V 1.841048 2.863395 351 V 1.850252 3.084609 352 V 1.862201 2.931539 353 V 1.864787 2.773842 354 V 1.894210 2.730638 355 V 1.907998 2.966128 356 V 1.925486 3.079335 357 V 1.959461 2.899123 358 V 1.973880 3.039283 359 V 1.984488 3.076813 360 V 1.988263 2.960200 361 V 2.011019 2.999596 362 V 2.020278 2.932271 363 V 2.029744 3.190647 364 V 2.067231 3.068064 365 V 2.085276 3.171738 366 V 2.100993 3.372167 367 V 2.123933 3.114761 368 V 2.127543 3.391836 369 V 2.130150 3.001626 370 V 2.144489 3.582040 371 V 2.153759 3.574341 372 V 2.171386 3.270464 373 V 2.201376 3.974958 374 V 2.210094 3.818197 375 V 2.228392 4.007908 376 V 2.240272 3.487663 377 V 2.246478 3.884340 378 V 2.268984 3.752314 379 V 2.279999 3.739474 380 V 2.297221 4.053875 381 V 2.308926 3.993222 382 V 2.318081 3.914352 383 V 2.327106 4.093392 384 V 2.361216 3.438657 385 V 2.365044 4.213691 386 V 2.376333 4.226906 387 V 2.379786 3.148998 388 V 2.383344 4.263362 389 V 2.402445 4.048571 390 V 2.412241 3.790600 391 V 2.437073 3.979555 392 V 2.455510 3.777736 393 V 2.480600 3.994603 394 V 2.510131 3.871749 395 V 2.527239 4.129858 396 V 2.565465 3.891201 397 V 2.590801 3.692124 398 V 2.617711 4.064637 399 V 2.625469 4.455169 400 V 2.648576 4.034218 401 V 2.653522 4.112014 402 V 2.661020 5.296870 403 V 2.669317 4.113869 404 V 2.680644 4.520461 405 V 2.683063 5.532097 406 V 2.698798 4.227716 407 V 2.727993 4.142199 408 V 2.736837 4.438789 409 V 2.743582 4.403311 410 V 2.756918 4.095586 411 V 2.763982 4.180320 412 V 2.779947 4.274209 413 V 2.785875 4.185530 414 V 2.793670 4.343700 415 V 2.799055 4.447062 416 V 2.812134 4.239499 417 V 2.828993 5.149798 418 V 2.846977 4.825012 419 V 2.850548 5.893658 420 V 2.874593 5.890862 421 V 2.876590 6.093415 422 V 2.893415 5.087902 423 V 2.907829 5.909741 424 V 2.917491 5.725480 425 V 2.928752 5.293906 426 V 2.944177 5.795843 427 V 2.954422 5.809954 428 V 2.968861 4.983228 429 V 2.988937 5.226426 430 V 3.012790 5.056860 431 V 3.017250 5.642656 432 V 3.035687 5.039158 433 V 3.064841 5.436231 434 V 3.083777 5.231531 435 V 3.096160 5.433679 436 V 3.108990 5.866024 437 V 3.110625 5.457987 438 V 3.128064 5.915564 439 V 3.135632 6.132075 440 V 3.137823 5.496081 441 V 3.156927 5.183678 442 V 3.162195 5.264650 443 V 3.175549 5.163955 444 V 3.186539 5.304305 445 V 3.193732 5.298269 446 V 3.210529 5.278678 447 V 3.226138 5.714671 448 V 3.237680 5.546379 449 V 3.252420 5.843197 450 V 3.263324 5.521476 451 V 3.283228 5.642658 452 V 3.290586 5.474821 453 V 3.294090 5.027428 454 V 3.306627 5.249831 455 V 3.310104 5.427909 456 V 3.329896 5.138105 457 V 3.339603 5.753552 458 V 3.343648 5.038392 459 V 3.351458 5.306954 460 V 3.371865 5.551466 461 V 3.383857 5.308455 462 V 3.388111 5.487339 463 V 3.395930 5.113372 464 V 3.398460 5.888800 465 V 3.417376 5.622276 466 V 3.437395 5.983371 467 V 3.438811 5.598934 468 V 3.444453 5.733699 469 V 3.452908 5.993453 470 V 3.458355 6.227085 471 V 3.461825 5.922976 472 V 3.479596 5.699108 473 V 3.488615 5.583412 474 V 3.507833 5.461476 475 V 3.525149 6.374893 476 V 3.527703 5.648299 477 V 3.542244 6.210907 478 V 3.549318 6.003198 479 V 3.556824 5.866438 480 V 3.564270 5.849125 481 V 3.580143 6.149611 482 V 3.592888 6.266269 483 V 3.595917 5.493445 484 V 3.604415 5.704415 485 V 3.615039 5.441160 486 V 3.618991 5.831053 487 V 3.627493 5.434423 488 V 3.636371 5.920765 489 V 3.642690 5.392818 490 V 3.647902 6.177007 491 V 3.658810 5.630046 492 V 3.666229 5.780847 493 V 3.679285 5.564321 494 V 3.684417 6.097174 495 V 3.697483 6.308268 496 V 3.707576 5.831564 497 V 3.733889 5.943012 498 V 3.739451 6.204226 499 V 3.742855 5.691795 500 V 3.754991 6.297754 501 V 3.765808 5.893341 502 V 3.788884 6.397624 503 V 3.809039 5.932846 504 V 3.815908 5.719017 505 V 3.824284 6.217988 506 V 3.838127 6.199093 507 V 3.841496 6.220608 508 V 3.865221 6.084389 509 V 3.878800 5.966325 510 V 3.883043 6.125355 511 V 3.927640 6.177458 512 V 3.935823 6.094161 513 V 3.940902 6.143884 514 V 3.963209 6.367272 515 V 3.980699 6.316823 516 V 3.990429 6.368854 517 V 4.001655 6.568152 518 V 4.018693 6.146863 519 V 4.058399 6.181991 520 V 4.071798 6.394580 521 V 4.092589 6.262483 522 V 4.109634 6.301089 523 V 4.120293 6.423851 524 V 4.146323 6.127010 525 V 4.156377 6.213721 526 V 4.163240 7.287471 527 V 4.192264 6.368166 528 V 4.214528 6.389924 529 V 4.226352 6.368919 530 V 4.229224 6.429232 531 V 4.248567 6.687593 532 V 4.343295 6.683815 533 V 4.361008 6.572189 534 V 4.435955 7.173530 535 V 4.454827 6.832034 536 V 4.548816 7.389304 537 V 4.570436 6.907512 538 V 4.663873 7.196336 539 V 4.695574 7.214862 540 V 4.770877 7.789539 541 V 4.832970 7.718267 542 V 4.863445 7.887321 543 V 4.890453 8.048358 544 V 4.996652 11.477681 545 V 5.018079 9.889296 546 V 5.061919 11.507926 547 V 5.161399 7.797640 548 V 5.195380 7.682261 549 V 5.244412 7.810232 550 V 5.282263 8.561103 551 V 5.325870 8.474793 552 V 5.426696 8.095228 553 V 5.439691 9.445329 554 V 5.479444 11.626338 555 V 5.559224 8.313630 556 V 5.639946 11.640291 557 V 5.864639 12.126026 558 V 6.011488 12.279756 559 V 6.858055 10.292321 560 V 6.919927 10.370228 561 V 6.990472 10.428741 562 V 7.033042 10.477105 563 V 7.034808 10.478577 564 V 7.078131 10.533476 565 V 7.312412 10.772782 566 V 7.371496 10.887157 567 V 7.453011 10.931026 568 V 7.521130 11.026824 569 V 23.670060 60.270303 570 V 23.707337 60.279699 571 V 23.959818 60.313941 572 V 23.962348 60.329269 573 V 23.992292 60.389761 574 V 24.034127 60.379147 575 V 24.046635 60.368761 576 V 24.072082 60.386237 577 V 24.105417 60.390627 578 V 24.145784 60.455647 579 V 24.150304 60.464513 580 V 24.167250 60.439984 581 V 24.177312 60.466855 582 V 24.245639 60.483869 583 V 24.276188 60.519663 584 V 35.751655 89.033492 585 V 50.005599 123.680823 586 V 50.060302 123.671692 Total kinetic energy from orbitals= 7.839826531268D+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: C15H17O2N amine Storage needed: 1041530 in NPA, 1385992 in NBO ( 104851125 available) GSVD: LWork= 157254 too small for GESVD, short by 216981 words or 216981 for optimal perf. Remove ICRem= 285 ICRemI= 286 L=0 PNAO number 285 atom 13 type 51 NPNAO= 588 due to symmetric orthogonalization 2, value= 0.00D+00. GSVD: LWork= 158480 too small for GESVD, short by 213312 words or 213312 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99931 -10.01201 2 C 1 S Val( 2S) 1.07521 -0.22879 3 C 1 S Ryd( 4S) 0.00056 0.90725 4 C 1 S Ryd( 3S) 0.00005 0.89310 5 C 1 S Ryd( 5S) 0.00000 23.01196 6 C 1 px Val( 2p) 1.08082 -0.07423 7 C 1 px Ryd( 4p) 0.00102 0.55278 8 C 1 px Ryd( 3p) 0.00030 0.27764 9 C 1 px Ryd( 5p) 0.00010 3.27206 10 C 1 py Val( 2p) 1.20773 -0.08304 11 C 1 py Ryd( 4p) 0.00235 0.59110 12 C 1 py Ryd( 3p) 0.00009 0.24829 13 C 1 py Ryd( 5p) 0.00004 3.27235 14 C 1 pz Val( 2p) 1.20577 -0.08338 15 C 1 pz Ryd( 4p) 0.00152 0.57237 16 C 1 pz Ryd( 3p) 0.00008 0.24109 17 C 1 pz Ryd( 5p) 0.00004 3.23366 18 C 1 dxy Ryd( 3d) 0.00047 1.77353 19 C 1 dxy Ryd( 4d) 0.00008 2.87134 20 C 1 dxz Ryd( 3d) 0.00081 1.79094 21 C 1 dxz Ryd( 4d) 0.00005 2.87181 22 C 1 dyz Ryd( 3d) 0.00100 1.84972 23 C 1 dyz Ryd( 4d) 0.00004 2.98920 24 C 1 dx2y2 Ryd( 3d) 0.00146 1.96556 25 C 1 dx2y2 Ryd( 4d) 0.00008 3.13776 26 C 1 dz2 Ryd( 3d) 0.00109 1.80579 27 C 1 dz2 Ryd( 4d) 0.00007 2.92114 28 C 2 S Cor( 1S) 1.99902 -10.01446 29 C 2 S Val( 2S) 0.88316 -0.11762 30 C 2 S Ryd( 3S) 0.00056 1.06844 31 C 2 S Ryd( 4S) 0.00018 1.27703 32 C 2 S Ryd( 5S) 0.00001 21.44653 33 C 2 px Val( 2p) 1.05882 -0.03988 34 C 2 px Ryd( 4p) 0.00593 1.31103 35 C 2 px Ryd( 3p) 0.00033 0.82432 36 C 2 px Ryd( 5p) 0.00010 3.40512 37 C 2 py Val( 2p) 1.06730 -0.05075 38 C 2 py Ryd( 4p) 0.00288 0.87042 39 C 2 py Ryd( 3p) 0.00043 0.57277 40 C 2 py Ryd( 5p) 0.00013 3.29414 41 C 2 pz Val( 2p) 1.05218 -0.06435 42 C 2 pz Ryd( 4p) 0.00244 0.75022 43 C 2 pz Ryd( 3p) 0.00042 0.55082 44 C 2 pz Ryd( 5p) 0.00011 3.02376 45 C 2 dxy Ryd( 3d) 0.00055 1.66597 46 C 2 dxy Ryd( 4d) 0.00069 3.67732 47 C 2 dxz Ryd( 3d) 0.00045 1.47626 48 C 2 dxz Ryd( 4d) 0.00048 3.56770 49 C 2 dyz Ryd( 3d) 0.00099 2.04280 50 C 2 dyz Ryd( 4d) 0.00035 3.51302 51 C 2 dx2y2 Ryd( 3d) 0.00043 1.71235 52 C 2 dx2y2 Ryd( 4d) 0.00055 3.65121 53 C 2 dz2 Ryd( 3d) 0.00029 1.37404 54 C 2 dz2 Ryd( 4d) 0.00025 3.46636 55 C 3 S Cor( 1S) 1.99905 -10.00852 56 C 3 S Val( 2S) 0.93437 -0.13585 57 C 3 S Ryd( 3S) 0.00111 1.38933 58 C 3 S Ryd( 4S) 0.00010 1.61270 59 C 3 S Ryd( 5S) 0.00001 20.60535 60 C 3 px Val( 2p) 1.08499 -0.03389 61 C 3 px Ryd( 4p) 0.00435 0.98878 62 C 3 px Ryd( 3p) 0.00032 0.61747 63 C 3 px Ryd( 5p) 0.00014 3.48045 64 C 3 py Val( 2p) 1.09954 -0.05597 65 C 3 py Ryd( 4p) 0.00421 0.92445 66 C 3 py Ryd( 3p) 0.00038 0.44709 67 C 3 py Ryd( 5p) 0.00006 3.19019 68 C 3 pz Val( 2p) 1.04726 -0.07124 69 C 3 pz Ryd( 4p) 0.00254 0.73137 70 C 3 pz Ryd( 3p) 0.00043 0.41721 71 C 3 pz Ryd( 5p) 0.00004 3.02199 72 C 3 dxy Ryd( 3d) 0.00062 1.87445 73 C 3 dxy Ryd( 4d) 0.00051 3.40243 74 C 3 dxz Ryd( 3d) 0.00058 1.78731 75 C 3 dxz Ryd( 4d) 0.00037 3.26386 76 C 3 dyz Ryd( 3d) 0.00107 1.75573 77 C 3 dyz Ryd( 4d) 0.00020 3.32797 78 C 3 dx2y2 Ryd( 3d) 0.00074 2.09442 79 C 3 dx2y2 Ryd( 4d) 0.00029 3.46836 80 C 3 dz2 Ryd( 3d) 0.00057 1.63363 81 C 3 dz2 Ryd( 4d) 0.00007 3.13580 82 C 4 S Cor( 1S) 1.99906 -10.00958 83 C 4 S Val( 2S) 0.93503 -0.14273 84 C 4 S Ryd( 4S) 0.00135 1.28293 85 C 4 S Ryd( 3S) 0.00008 0.64770 86 C 4 S Ryd( 5S) 0.00002 21.62969 87 C 4 px Val( 2p) 1.10096 -0.04075 88 C 4 px Ryd( 4p) 0.00454 1.08758 89 C 4 px Ryd( 3p) 0.00034 0.58248 90 C 4 px Ryd( 5p) 0.00014 3.38117 91 C 4 py Val( 2p) 1.09215 -0.05832 92 C 4 py Ryd( 4p) 0.00368 0.92696 93 C 4 py Ryd( 3p) 0.00038 0.45655 94 C 4 py Ryd( 5p) 0.00009 3.16498 95 C 4 pz Val( 2p) 1.08461 -0.07491 96 C 4 pz Ryd( 4p) 0.00272 0.78955 97 C 4 pz Ryd( 3p) 0.00040 0.44574 98 C 4 pz Ryd( 5p) 0.00005 3.02856 99 C 4 dxy Ryd( 3d) 0.00073 1.92706 100 C 4 dxy Ryd( 4d) 0.00054 3.52040 101 C 4 dxz Ryd( 3d) 0.00048 1.58564 102 C 4 dxz Ryd( 4d) 0.00036 3.38208 103 C 4 dyz Ryd( 3d) 0.00119 1.68835 104 C 4 dyz Ryd( 4d) 0.00015 3.46192 105 C 4 dx2y2 Ryd( 3d) 0.00064 1.97680 106 C 4 dx2y2 Ryd( 4d) 0.00026 3.55103 107 C 4 dz2 Ryd( 3d) 0.00065 1.55531 108 C 4 dz2 Ryd( 4d) 0.00007 3.25549 109 C 5 S Cor( 1S) 1.99899 -10.05606 110 C 5 S Val( 2S) 0.83193 -0.10445 111 C 5 S Ryd( 3S) 0.00090 1.13499 112 C 5 S Ryd( 4S) 0.00020 1.56231 113 C 5 S Ryd( 5S) 0.00001 20.28672 114 C 5 px Val( 2p) 0.90061 -0.01423 115 C 5 px Ryd( 4p) 0.00603 1.18787 116 C 5 px Ryd( 3p) 0.00012 0.68904 117 C 5 px Ryd( 5p) 0.00010 3.50443 118 C 5 py Val( 2p) 1.05405 -0.06340 119 C 5 py Ryd( 4p) 0.00330 1.04011 120 C 5 py Ryd( 3p) 0.00017 0.56347 121 C 5 py Ryd( 5p) 0.00012 3.20951 122 C 5 pz Val( 2p) 1.02024 -0.07565 123 C 5 pz Ryd( 4p) 0.00284 0.86649 124 C 5 pz Ryd( 3p) 0.00036 0.50041 125 C 5 pz Ryd( 5p) 0.00007 3.07475 126 C 5 dxy Ryd( 3d) 0.00070 2.34158 127 C 5 dxy Ryd( 4d) 0.00044 3.32689 128 C 5 dxz Ryd( 3d) 0.00077 2.23204 129 C 5 dxz Ryd( 4d) 0.00046 3.07241 130 C 5 dyz Ryd( 3d) 0.00103 2.57950 131 C 5 dyz Ryd( 4d) 0.00056 3.07415 132 C 5 dx2y2 Ryd( 3d) 0.00068 2.22886 133 C 5 dx2y2 Ryd( 4d) 0.00053 3.28901 134 C 5 dz2 Ryd( 3d) 0.00052 2.04012 135 C 5 dz2 Ryd( 4d) 0.00020 2.87040 136 C 6 S Cor( 1S) 1.99906 -10.00783 137 C 6 S Val( 2S) 0.93422 -0.14036 138 C 6 S Ryd( 4S) 0.00133 1.26583 139 C 6 S Ryd( 3S) 0.00012 0.77318 140 C 6 S Ryd( 5S) 0.00002 21.52864 141 C 6 px Val( 2p) 1.09364 -0.03912 142 C 6 px Ryd( 4p) 0.00324 1.16223 143 C 6 px Ryd( 3p) 0.00037 0.72471 144 C 6 px Ryd( 5p) 0.00016 3.33994 145 C 6 py Val( 2p) 1.12459 -0.05837 146 C 6 py Ryd( 4p) 0.00419 0.90899 147 C 6 py Ryd( 3p) 0.00051 0.55624 148 C 6 py Ryd( 5p) 0.00007 3.21772 149 C 6 pz Val( 2p) 1.09310 -0.07385 150 C 6 pz Ryd( 4p) 0.00315 0.73632 151 C 6 pz Ryd( 3p) 0.00055 0.50573 152 C 6 pz Ryd( 5p) 0.00008 3.03630 153 C 6 dxy Ryd( 3d) 0.00064 1.86622 154 C 6 dxy Ryd( 4d) 0.00046 3.47134 155 C 6 dxz Ryd( 3d) 0.00049 1.76793 156 C 6 dxz Ryd( 4d) 0.00036 3.34256 157 C 6 dyz Ryd( 3d) 0.00113 1.77500 158 C 6 dyz Ryd( 4d) 0.00019 3.40597 159 C 6 dx2y2 Ryd( 3d) 0.00061 2.10180 160 C 6 dx2y2 Ryd( 4d) 0.00030 3.50587 161 C 6 dz2 Ryd( 3d) 0.00062 1.59534 162 C 6 dz2 Ryd( 4d) 0.00006 3.20933 163 C 7 S Cor( 1S) 1.99905 -10.00796 164 C 7 S Val( 2S) 0.93379 -0.13475 165 C 7 S Ryd( 3S) 0.00110 1.49301 166 C 7 S Ryd( 4S) 0.00012 1.64790 167 C 7 S Ryd( 5S) 0.00001 20.31439 168 C 7 px Val( 2p) 1.08722 -0.03135 169 C 7 px Ryd( 4p) 0.00441 1.00256 170 C 7 px Ryd( 3p) 0.00036 0.61878 171 C 7 px Ryd( 5p) 0.00013 3.48302 172 C 7 py Val( 2p) 1.08550 -0.05395 173 C 7 py Ryd( 4p) 0.00396 0.86178 174 C 7 py Ryd( 3p) 0.00036 0.48158 175 C 7 py Ryd( 5p) 0.00007 3.19337 176 C 7 pz Val( 2p) 1.05736 -0.07038 177 C 7 pz Ryd( 4p) 0.00289 0.75036 178 C 7 pz Ryd( 3p) 0.00042 0.41415 179 C 7 pz Ryd( 5p) 0.00005 3.04065 180 C 7 dxy Ryd( 3d) 0.00062 2.01931 181 C 7 dxy Ryd( 4d) 0.00057 3.44164 182 C 7 dxz Ryd( 3d) 0.00046 1.69441 183 C 7 dxz Ryd( 4d) 0.00037 3.25195 184 C 7 dyz Ryd( 3d) 0.00109 1.77502 185 C 7 dyz Ryd( 4d) 0.00021 3.34049 186 C 7 dx2y2 Ryd( 3d) 0.00083 2.09288 187 C 7 dx2y2 Ryd( 4d) 0.00021 3.47737 188 C 7 dz2 Ryd( 3d) 0.00062 1.68299 189 C 7 dz2 Ryd( 4d) 0.00008 3.13623 190 H 8 S Val( 1S) 0.80087 0.05922 191 H 8 S Ryd( 2S) 0.00075 1.30278 192 H 8 S Ryd( 3S) 0.00013 1.84220 193 H 8 px Ryd( 2p) 0.00014 2.69578 194 H 8 py Ryd( 2p) 0.00026 2.51481 195 H 8 pz Ryd( 2p) 0.00027 2.30102 196 H 9 S Val( 1S) 0.79497 0.05846 197 H 9 S Ryd( 2S) 0.00080 1.32250 198 H 9 S Ryd( 3S) 0.00013 1.77301 199 H 9 px Ryd( 2p) 0.00011 2.70165 200 H 9 py Ryd( 2p) 0.00033 2.56582 201 H 9 pz Ryd( 2p) 0.00028 2.29784 202 N 10 S Cor( 1S) 1.99933 -14.14163 203 N 10 S Val( 2S) 1.27500 -0.51568 204 N 10 S Ryd( 4S) 0.00127 1.76369 205 N 10 S Ryd( 3S) 0.00015 1.03516 206 N 10 S Ryd( 5S) 0.00000 35.31706 207 N 10 px Val( 2p) 1.26920 -0.20009 208 N 10 px Ryd( 3p) 0.00230 0.89915 209 N 10 px Ryd( 4p) 0.00089 0.94570 210 N 10 px Ryd( 5p) 0.00006 4.41109 211 N 10 py Val( 2p) 1.44006 -0.20270 212 N 10 py Ryd( 4p) 0.00324 0.91853 213 N 10 py Ryd( 3p) 0.00122 0.69093 214 N 10 py Ryd( 5p) 0.00004 4.26783 215 N 10 pz Val( 2p) 1.62065 -0.22251 216 N 10 pz Ryd( 3p) 0.00522 0.60615 217 N 10 pz Ryd( 4p) 0.00099 0.65731 218 N 10 pz Ryd( 5p) 0.00004 4.07018 219 N 10 dxy Ryd( 3d) 0.00094 1.68957 220 N 10 dxy Ryd( 4d) 0.00017 5.09260 221 N 10 dxz Ryd( 3d) 0.00127 1.63733 222 N 10 dxz Ryd( 4d) 0.00012 5.08280 223 N 10 dyz Ryd( 3d) 0.00206 1.52177 224 N 10 dyz Ryd( 4d) 0.00008 4.96379 225 N 10 dx2y2 Ryd( 3d) 0.00208 1.79359 226 N 10 dx2y2 Ryd( 4d) 0.00011 5.11910 227 N 10 dz2 Ryd( 3d) 0.00220 1.59545 228 N 10 dz2 Ryd( 4d) 0.00009 5.07411 229 C 11 S Cor( 1S) 1.99920 -10.06660 230 C 11 S Val( 2S) 0.99077 -0.21046 231 C 11 S Ryd( 4S) 0.00313 1.09319 232 C 11 S Ryd( 3S) 0.00019 0.95290 233 C 11 S Ryd( 5S) 0.00001 23.11157 234 C 11 px Val( 2p) 0.99538 -0.07746 235 C 11 px Ryd( 4p) 0.00296 0.93361 236 C 11 px Ryd( 3p) 0.00038 0.73598 237 C 11 px Ryd( 5p) 0.00011 3.09779 238 C 11 py Val( 2p) 1.10604 -0.08946 239 C 11 py Ryd( 4p) 0.00483 0.75613 240 C 11 py Ryd( 3p) 0.00047 0.62162 241 C 11 py Ryd( 5p) 0.00009 3.24804 242 C 11 pz Val( 2p) 1.07286 -0.08592 243 C 11 pz Ryd( 4p) 0.00263 0.65119 244 C 11 pz Ryd( 3p) 0.00059 0.57510 245 C 11 pz Ryd( 5p) 0.00013 3.10977 246 C 11 dxy Ryd( 3d) 0.00059 2.03046 247 C 11 dxy Ryd( 4d) 0.00024 2.96822 248 C 11 dxz Ryd( 3d) 0.00096 1.99772 249 C 11 dxz Ryd( 4d) 0.00016 2.90709 250 C 11 dyz Ryd( 3d) 0.00113 1.98296 251 C 11 dyz Ryd( 4d) 0.00016 2.90744 252 C 11 dx2y2 Ryd( 3d) 0.00113 2.13923 253 C 11 dx2y2 Ryd( 4d) 0.00016 3.20560 254 C 11 dz2 Ryd( 3d) 0.00140 2.08153 255 C 11 dz2 Ryd( 4d) 0.00023 3.04259 256 C 12 S Cor( 1S) 1.99895 -10.03745 257 C 12 S Val( 2S) 0.87970 -0.13891 258 C 12 S Ryd( 3S) 0.00119 1.04410 259 C 12 S Ryd( 4S) 0.00008 1.32066 260 C 12 S Ryd( 5S) 0.00002 21.55988 261 C 12 px Val( 2p) 1.05929 -0.06689 262 C 12 px Ryd( 4p) 0.00591 1.26372 263 C 12 px Ryd( 3p) 0.00029 0.76599 264 C 12 px Ryd( 5p) 0.00011 3.62999 265 C 12 py Val( 2p) 1.08059 -0.06732 266 C 12 py Ryd( 4p) 0.00439 1.11367 267 C 12 py Ryd( 3p) 0.00036 0.69151 268 C 12 py Ryd( 5p) 0.00015 3.68089 269 C 12 pz Val( 2p) 1.04010 -0.10081 270 C 12 pz Ryd( 4p) 0.00267 0.69483 271 C 12 pz Ryd( 3p) 0.00041 0.55319 272 C 12 pz Ryd( 5p) 0.00006 2.97053 273 C 12 dxy Ryd( 3d) 0.00059 1.95799 274 C 12 dxy Ryd( 4d) 0.00076 3.78209 275 C 12 dxz Ryd( 3d) 0.00077 1.37621 276 C 12 dxz Ryd( 4d) 0.00029 3.53723 277 C 12 dyz Ryd( 3d) 0.00043 1.49122 278 C 12 dyz Ryd( 4d) 0.00026 3.48796 279 C 12 dx2y2 Ryd( 3d) 0.00074 2.03205 280 C 12 dx2y2 Ryd( 4d) 0.00062 3.65132 281 C 12 dz2 Ryd( 3d) 0.00112 1.72498 282 C 12 dz2 Ryd( 4d) 0.00012 3.55496 283 C 13 S Cor( 1S) 1.99846 -10.10374 284 C 13 S Val( 2S) 0.80926 -0.14708 285 C 13 S Ryd( 3S) 0.00210 0.88885 286 C 13 S Ryd( 4S) 0.00005 21.16443 287 C 13 px Val( 2p) 1.01513 -0.06560 288 C 13 px Ryd( 4p) 0.00582 1.51921 289 C 13 px Ryd( 3p) 0.00031 0.69891 290 C 13 px Ryd( 5p) 0.00020 3.00983 291 C 13 py Val( 2p) 0.87779 -0.06631 292 C 13 py Ryd( 4p) 0.00623 1.11500 293 C 13 py Ryd( 3p) 0.00029 0.58325 294 C 13 py Ryd( 5p) 0.00024 3.21985 295 C 13 pz Val( 2p) 0.98256 -0.11695 296 C 13 pz Ryd( 4p) 0.00149 0.69893 297 C 13 pz Ryd( 3p) 0.00044 0.48347 298 C 13 pz Ryd( 5p) 0.00007 2.83500 299 C 13 dxy Ryd( 3d) 0.00100 2.19676 300 C 13 dxy Ryd( 4d) 0.00073 3.76743 301 C 13 dxz Ryd( 3d) 0.00059 1.64507 302 C 13 dxz Ryd( 4d) 0.00021 3.22275 303 C 13 dyz Ryd( 3d) 0.00132 1.60288 304 C 13 dyz Ryd( 4d) 0.00022 3.24116 305 C 13 dx2y2 Ryd( 3d) 0.00081 2.47792 306 C 13 dx2y2 Ryd( 4d) 0.00061 3.78938 307 C 13 dz2 Ryd( 3d) 0.00199 1.77343 308 C 13 dz2 Ryd( 4d) 0.00025 3.23355 309 C 14 S Cor( 1S) 1.99870 -10.10739 310 C 14 S Val( 2S) 0.82271 -0.14151 311 C 14 S Ryd( 4S) 0.00137 1.23655 312 C 14 S Ryd( 3S) 0.00005 0.80949 313 C 14 S Ryd( 5S) 0.00004 20.55177 314 C 14 px Val( 2p) 1.01218 -0.07927 315 C 14 px Ryd( 4p) 0.00353 1.24322 316 C 14 px Ryd( 3p) 0.00031 0.83361 317 C 14 px Ryd( 5p) 0.00024 2.94673 318 C 14 py Val( 2p) 0.84100 -0.05317 319 C 14 py Ryd( 4p) 0.00708 1.20794 320 C 14 py Ryd( 3p) 0.00019 0.82626 321 C 14 py Ryd( 5p) 0.00021 3.04586 322 C 14 pz Val( 2p) 1.03931 -0.12447 323 C 14 pz Ryd( 4p) 0.00133 0.70541 324 C 14 pz Ryd( 3p) 0.00061 0.58621 325 C 14 pz Ryd( 5p) 0.00004 2.65051 326 C 14 dxy Ryd( 3d) 0.00112 2.26636 327 C 14 dxy Ryd( 4d) 0.00065 3.45858 328 C 14 dxz Ryd( 3d) 0.00103 1.98856 329 C 14 dxz Ryd( 4d) 0.00018 2.85132 330 C 14 dyz Ryd( 3d) 0.00116 1.94454 331 C 14 dyz Ryd( 4d) 0.00024 2.90070 332 C 14 dx2y2 Ryd( 3d) 0.00108 2.42337 333 C 14 dx2y2 Ryd( 4d) 0.00061 3.47999 334 C 14 dz2 Ryd( 3d) 0.00100 2.20961 335 C 14 dz2 Ryd( 4d) 0.00022 3.10522 336 C 15 S Cor( 1S) 1.99906 -10.03520 337 C 15 S Val( 2S) 0.94298 -0.16915 338 C 15 S Ryd( 4S) 0.00124 1.38748 339 C 15 S Ryd( 3S) 0.00008 0.82310 340 C 15 S Ryd( 5S) 0.00002 21.47163 341 C 15 px Val( 2p) 1.17394 -0.07150 342 C 15 px Ryd( 4p) 0.00434 1.23405 343 C 15 px Ryd( 3p) 0.00041 0.52282 344 C 15 px Ryd( 5p) 0.00008 3.37205 345 C 15 py Val( 2p) 1.06948 -0.06942 346 C 15 py Ryd( 4p) 0.00325 0.92466 347 C 15 py Ryd( 3p) 0.00051 0.68899 348 C 15 py Ryd( 5p) 0.00018 3.28716 349 C 15 pz Val( 2p) 1.07064 -0.11559 350 C 15 pz Ryd( 4p) 0.00205 0.56881 351 C 15 pz Ryd( 3p) 0.00054 0.39207 352 C 15 pz Ryd( 5p) 0.00004 2.83772 353 C 15 dxy Ryd( 3d) 0.00085 2.09112 354 C 15 dxy Ryd( 4d) 0.00024 3.59051 355 C 15 dxz Ryd( 3d) 0.00059 1.38697 356 C 15 dxz Ryd( 4d) 0.00013 3.14740 357 C 15 dyz Ryd( 3d) 0.00067 1.65442 358 C 15 dyz Ryd( 4d) 0.00018 3.24743 359 C 15 dx2y2 Ryd( 3d) 0.00069 2.09317 360 C 15 dx2y2 Ryd( 4d) 0.00080 3.60527 361 C 15 dz2 Ryd( 3d) 0.00124 1.70619 362 C 15 dz2 Ryd( 4d) 0.00005 3.30751 363 C 16 S Cor( 1S) 1.99917 -10.02891 364 C 16 S Val( 2S) 0.94040 -0.16199 365 C 16 S Ryd( 4S) 0.00140 1.30610 366 C 16 S Ryd( 3S) 0.00008 1.29311 367 C 16 S Ryd( 5S) 0.00001 20.87592 368 C 16 px Val( 2p) 1.08326 -0.05195 369 C 16 px Ryd( 4p) 0.00529 0.84781 370 C 16 px Ryd( 3p) 0.00033 0.62011 371 C 16 px Ryd( 5p) 0.00015 3.31811 372 C 16 py Val( 2p) 1.12313 -0.05604 373 C 16 py Ryd( 4p) 0.00570 1.03510 374 C 16 py Ryd( 3p) 0.00032 0.51461 375 C 16 py Ryd( 5p) 0.00009 3.30502 376 C 16 pz Val( 2p) 1.04076 -0.10341 377 C 16 pz Ryd( 4p) 0.00189 0.58167 378 C 16 pz Ryd( 3p) 0.00033 0.37016 379 C 16 pz Ryd( 5p) 0.00003 2.82273 380 C 16 dxy Ryd( 3d) 0.00068 2.17372 381 C 16 dxy Ryd( 4d) 0.00064 3.56902 382 C 16 dxz Ryd( 3d) 0.00040 1.48625 383 C 16 dxz Ryd( 4d) 0.00021 3.17926 384 C 16 dyz Ryd( 3d) 0.00053 1.41571 385 C 16 dyz Ryd( 4d) 0.00020 3.15512 386 C 16 dx2y2 Ryd( 3d) 0.00070 2.03136 387 C 16 dx2y2 Ryd( 4d) 0.00045 3.54349 388 C 16 dz2 Ryd( 3d) 0.00113 1.73743 389 C 16 dz2 Ryd( 4d) 0.00007 3.24680 390 C 17 S Cor( 1S) 1.99907 -10.02434 391 C 17 S Val( 2S) 0.93440 -0.15262 392 C 17 S Ryd( 4S) 0.00130 1.51718 393 C 17 S Ryd( 3S) 0.00008 1.00078 394 C 17 S Ryd( 5S) 0.00001 21.15092 395 C 17 px Val( 2p) 1.09346 -0.05384 396 C 17 px Ryd( 4p) 0.00485 0.97984 397 C 17 px Ryd( 3p) 0.00039 0.52109 398 C 17 px Ryd( 5p) 0.00013 3.52723 399 C 17 py Val( 2p) 1.13021 -0.05452 400 C 17 py Ryd( 4p) 0.00504 1.08566 401 C 17 py Ryd( 3p) 0.00036 0.45991 402 C 17 py Ryd( 5p) 0.00008 3.38467 403 C 17 pz Val( 2p) 1.01997 -0.10040 404 C 17 pz Ryd( 4p) 0.00162 0.58323 405 C 17 pz Ryd( 3p) 0.00048 0.38036 406 C 17 pz Ryd( 5p) 0.00004 2.90021 407 C 17 dxy Ryd( 3d) 0.00062 2.02603 408 C 17 dxy Ryd( 4d) 0.00074 3.60668 409 C 17 dxz Ryd( 3d) 0.00044 1.59690 410 C 17 dxz Ryd( 4d) 0.00024 3.21505 411 C 17 dyz Ryd( 3d) 0.00066 1.51457 412 C 17 dyz Ryd( 4d) 0.00009 3.19545 413 C 17 dx2y2 Ryd( 3d) 0.00075 2.05435 414 C 17 dx2y2 Ryd( 4d) 0.00036 3.60532 415 C 17 dz2 Ryd( 3d) 0.00107 1.67857 416 C 17 dz2 Ryd( 4d) 0.00008 3.31593 417 H 18 S Val( 1S) 0.79174 0.04969 418 H 18 S Ryd( 2S) 0.00062 1.35943 419 H 18 S Ryd( 3S) 0.00015 1.76334 420 H 18 px Ryd( 2p) 0.00015 2.67140 421 H 18 py Ryd( 2p) 0.00032 2.80151 422 H 18 pz Ryd( 2p) 0.00020 2.04676 423 H 19 S Val( 1S) 0.79183 0.04714 424 H 19 S Ryd( 2S) 0.00062 1.07293 425 H 19 S Ryd( 3S) 0.00016 2.00859 426 H 19 px Ryd( 2p) 0.00013 2.62150 427 H 19 py Ryd( 2p) 0.00031 2.75295 428 H 19 pz Ryd( 2p) 0.00024 2.03664 429 H 20 S Val( 1S) 0.78687 0.03579 430 H 20 S Ryd( 2S) 0.00076 1.16143 431 H 20 S Ryd( 3S) 0.00015 1.80334 432 H 20 px Ryd( 2p) 0.00041 2.89145 433 H 20 py Ryd( 2p) 0.00006 2.55569 434 H 20 pz Ryd( 2p) 0.00025 2.02558 435 O 21 S Cor( 1S) 1.99971 -18.97761 436 O 21 S Val( 2S) 1.59157 -0.88937 437 O 21 S Ryd( 4S) 0.00210 1.62878 438 O 21 S Ryd( 3S) 0.00005 1.19289 439 O 21 S Ryd( 5S) 0.00000 49.36874 440 O 21 px Val( 2p) 1.49211 -0.33794 441 O 21 px Ryd( 4p) 0.00217 1.28337 442 O 21 px Ryd( 3p) 0.00060 1.01644 443 O 21 px Ryd( 5p) 0.00003 5.09066 444 O 21 py Val( 2p) 1.62261 -0.34828 445 O 21 py Ryd( 3p) 0.00337 0.68307 446 O 21 py Ryd( 4p) 0.00097 0.82418 447 O 21 py Ryd( 5p) 0.00008 5.00263 448 O 21 pz Val( 2p) 1.84746 -0.33869 449 O 21 pz Ryd( 3p) 0.00423 0.55617 450 O 21 pz Ryd( 4p) 0.00059 0.76023 451 O 21 pz Ryd( 5p) 0.00001 4.95529 452 O 21 dxy Ryd( 3d) 0.00080 2.57037 453 O 21 dxy Ryd( 4d) 0.00006 7.22310 454 O 21 dxz Ryd( 3d) 0.00060 2.19662 455 O 21 dxz Ryd( 4d) 0.00004 6.82669 456 O 21 dyz Ryd( 3d) 0.00082 2.28175 457 O 21 dyz Ryd( 4d) 0.00001 6.82575 458 O 21 dx2y2 Ryd( 3d) 0.00118 2.69556 459 O 21 dx2y2 Ryd( 4d) 0.00004 7.35547 460 O 21 dz2 Ryd( 3d) 0.00082 2.36633 461 O 21 dz2 Ryd( 4d) 0.00002 6.88883 462 C 22 S Cor( 1S) 1.99926 -10.11745 463 C 22 S Val( 2S) 1.08115 -0.29019 464 C 22 S Ryd( 4S) 0.00220 0.89174 465 C 22 S Ryd( 3S) 0.00004 0.83533 466 C 22 S Ryd( 5S) 0.00000 23.23909 467 C 22 px Val( 2p) 0.73555 -0.09310 468 C 22 px Ryd( 3p) 0.00316 0.56132 469 C 22 px Ryd( 4p) 0.00018 1.17355 470 C 22 px Ryd( 5p) 0.00005 1.97208 471 C 22 py Val( 2p) 1.19498 -0.13120 472 C 22 py Ryd( 3p) 0.00216 0.76338 473 C 22 py Ryd( 4p) 0.00037 1.25047 474 C 22 py Ryd( 5p) 0.00004 1.95936 475 C 22 pz Val( 2p) 1.17274 -0.12712 476 C 22 pz Ryd( 3p) 0.00075 0.57442 477 C 22 pz Ryd( 4p) 0.00055 1.17785 478 C 22 pz Ryd( 5p) 0.00004 1.98879 479 C 22 dxy Ryd( 3d) 0.00123 2.33639 480 C 22 dxy Ryd( 4d) 0.00010 2.67870 481 C 22 dxz Ryd( 3d) 0.00155 2.31462 482 C 22 dxz Ryd( 4d) 0.00017 2.39936 483 C 22 dyz Ryd( 3d) 0.00042 2.34821 484 C 22 dyz Ryd( 4d) 0.00028 2.54170 485 C 22 dx2y2 Ryd( 3d) 0.00137 2.54561 486 C 22 dx2y2 Ryd( 4d) 0.00015 2.71464 487 C 22 dz2 Ryd( 3d) 0.00090 2.48601 488 C 22 dz2 Ryd( 4d) 0.00014 2.66914 489 H 23 S Val( 1S) 0.80820 -0.00074 490 H 23 S Ryd( 2S) 0.00035 0.47869 491 H 23 S Ryd( 3S) 0.00012 2.23512 492 H 23 px Ryd( 2p) 0.00006 1.91990 493 H 23 py Ryd( 2p) 0.00049 2.68401 494 H 23 pz Ryd( 2p) 0.00015 1.83428 495 H 24 S Val( 1S) 0.82475 -0.01184 496 H 24 S Ryd( 2S) 0.00155 0.51978 497 H 24 S Ryd( 3S) 0.00015 2.27165 498 H 24 px Ryd( 2p) 0.00009 1.90175 499 H 24 py Ryd( 2p) 0.00016 1.87147 500 H 24 pz Ryd( 2p) 0.00050 2.69631 501 H 25 S Val( 1S) 0.82466 -0.01187 502 H 25 S Ryd( 2S) 0.00157 0.52037 503 H 25 S Ryd( 3S) 0.00015 2.26958 504 H 25 px Ryd( 2p) 0.00015 2.18019 505 H 25 py Ryd( 2p) 0.00030 2.15726 506 H 25 pz Ryd( 2p) 0.00030 2.13200 507 O 26 S Cor( 1S) 1.99975 -18.94532 508 O 26 S Val( 2S) 1.65562 -0.92181 509 O 26 S Ryd( 4S) 0.00025 2.43883 510 O 26 S Ryd( 3S) 0.00013 1.38782 511 O 26 S Ryd( 5S) 0.00000 49.46146 512 O 26 px Val( 2p) 1.72499 -0.33509 513 O 26 px Ryd( 3p) 0.00129 0.88476 514 O 26 px Ryd( 4p) 0.00035 1.28213 515 O 26 px Ryd( 5p) 0.00005 5.28535 516 O 26 py Val( 2p) 1.45634 -0.31650 517 O 26 py Ryd( 3p) 0.00199 0.69493 518 O 26 py Ryd( 4p) 0.00013 1.16454 519 O 26 py Ryd( 5p) 0.00004 5.39213 520 O 26 pz Val( 2p) 1.83754 -0.32984 521 O 26 pz Ryd( 3p) 0.00337 0.52180 522 O 26 pz Ryd( 4p) 0.00016 1.02541 523 O 26 pz Ryd( 5p) 0.00001 4.99878 524 O 26 dxy Ryd( 3d) 0.00534 2.10381 525 O 26 dxy Ryd( 4d) 0.00004 7.03378 526 O 26 dxz Ryd( 3d) 0.00357 1.61483 527 O 26 dxz Ryd( 4d) 0.00002 6.82282 528 O 26 dyz Ryd( 3d) 0.00082 1.73732 529 O 26 dyz Ryd( 4d) 0.00002 6.89060 530 O 26 dx2y2 Ryd( 3d) 0.00275 1.84996 531 O 26 dx2y2 Ryd( 4d) 0.00003 7.00919 532 O 26 dz2 Ryd( 3d) 0.00275 1.81741 533 O 26 dz2 Ryd( 4d) 0.00001 6.89921 534 H 27 S Val( 1S) 0.50244 0.10969 535 H 27 S Ryd( 3S) 0.00116 2.02934 536 H 27 S Ryd( 2S) 0.00011 1.02840 537 H 27 px Ryd( 2p) 0.00040 2.52857 538 H 27 py Ryd( 2p) 0.00035 2.68419 539 H 27 pz Ryd( 2p) 0.00070 1.97347 540 H 28 S Val( 1S) 0.80297 0.02970 541 H 28 S Ryd( 2S) 0.00122 0.87629 542 H 28 S Ryd( 3S) 0.00021 2.09459 543 H 28 px Ryd( 2p) 0.00013 2.44529 544 H 28 py Ryd( 2p) 0.00034 2.92044 545 H 28 pz Ryd( 2p) 0.00007 2.17557 546 H 29 S Val( 1S) 0.80518 0.03050 547 H 29 S Ryd( 2S) 0.00258 0.76522 548 H 29 S Ryd( 3S) 0.00020 2.28345 549 H 29 px Ryd( 2p) 0.00015 2.33618 550 H 29 py Ryd( 2p) 0.00012 2.25332 551 H 29 pz Ryd( 2p) 0.00032 2.96291 552 H 30 S Val( 1S) 0.61650 0.09786 553 H 30 S Ryd( 2S) 0.00238 0.79354 554 H 30 S Ryd( 3S) 0.00033 2.34271 555 H 30 px Ryd( 2p) 0.00024 2.47737 556 H 30 py Ryd( 2p) 0.00036 2.83722 557 H 30 pz Ryd( 2p) 0.00060 2.19482 558 H 31 S Val( 1S) 0.79930 0.05149 559 H 31 S Ryd( 2S) 0.00083 1.40353 560 H 31 S Ryd( 3S) 0.00013 1.71271 561 H 31 px Ryd( 2p) 0.00014 2.70584 562 H 31 py Ryd( 2p) 0.00027 2.50361 563 H 31 pz Ryd( 2p) 0.00029 2.30585 564 H 32 S Val( 1S) 0.79975 0.05767 565 H 32 S Ryd( 2S) 0.00066 1.28190 566 H 32 S Ryd( 3S) 0.00014 1.83054 567 H 32 px Ryd( 2p) 0.00012 2.67063 568 H 32 py Ryd( 2p) 0.00031 2.56308 569 H 32 pz Ryd( 2p) 0.00023 2.26863 570 H 33 S Val( 1S) 0.79718 0.04335 571 H 33 S Ryd( 2S) 0.00075 0.76912 572 H 33 S Ryd( 3S) 0.00009 2.04532 573 H 33 px Ryd( 2p) 0.00013 2.30676 574 H 33 py Ryd( 2p) 0.00016 2.35969 575 H 33 pz Ryd( 2p) 0.00015 2.27941 576 H 34 S Val( 1S) 0.79409 0.04220 577 H 34 S Ryd( 2S) 0.00084 0.63492 578 H 34 S Ryd( 3S) 0.00010 2.22832 579 H 34 px Ryd( 2p) 0.00015 2.25803 580 H 34 py Ryd( 2p) 0.00010 1.98291 581 H 34 pz Ryd( 2p) 0.00021 2.66521 582 H 35 S Val( 1S) 0.79464 0.04208 583 H 35 S Ryd( 2S) 0.00085 0.62487 584 H 35 S Ryd( 3S) 0.00010 2.23836 585 H 35 px Ryd( 2p) 0.00013 2.15290 586 H 35 py Ryd( 2p) 0.00021 2.68772 587 H 35 pz Ryd( 2p) 0.00012 2.07657 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 12 1 low occupancy (<1.9990e) core orbital found on C 13 1 low occupancy (<1.9990e) core orbital found on C 14 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom N 10 Population inversion found on atom C 11 Population inversion found on atom C 12 Population inversion found on atom C 13 Population inversion found on atom C 14 Population inversion found on atom C 15 Population inversion found on atom C 16 Population inversion found on atom C 17 Population inversion found on atom O 21 Population inversion found on atom C 22 Population inversion found on atom O 26 Population inversion found on atom H 27 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.58012 1.99931 4.56952 0.01129 6.58012 C 2 -0.07904 1.99902 4.06146 0.01855 6.07904 C 3 -0.18393 1.99905 4.16616 0.01871 6.18393 C 4 -0.23069 1.99906 4.21276 0.01887 6.23069 C 5 0.17404 1.99899 3.80682 0.02014 5.82596 C 6 -0.26325 1.99906 4.24556 0.01864 6.26325 C 7 -0.18187 1.99905 4.16387 0.01894 6.18187 H 8 0.19758 0.00000 0.80087 0.00156 0.80242 H 9 0.20338 0.00000 0.79497 0.00165 0.79662 N 10 -0.62879 1.99933 5.60492 0.02454 7.62879 C 11 -0.18593 1.99920 4.16505 0.02168 6.18593 C 12 -0.07996 1.99895 4.05967 0.02134 6.07996 C 13 0.29182 1.99846 3.68474 0.02498 5.70818 C 14 0.26381 1.99870 3.71521 0.02228 5.73619 C 15 -0.27425 1.99906 4.25705 0.01815 6.27425 C 16 -0.20733 1.99917 4.18755 0.02061 6.20733 C 17 -0.19656 1.99907 4.17804 0.01945 6.19656 H 18 0.20682 0.00000 0.79174 0.00144 0.79318 H 19 0.20671 0.00000 0.79183 0.00146 0.79329 H 20 0.21150 0.00000 0.78687 0.00163 0.78850 O 21 -0.57207 1.99971 6.55376 0.01860 8.57207 C 22 -0.19956 1.99926 4.18442 0.01587 6.19956 H 23 0.19062 0.00000 0.80820 0.00118 0.80938 H 24 0.17279 0.00000 0.82475 0.00245 0.82721 H 25 0.17287 0.00000 0.82466 0.00247 0.82713 O 26 -0.69737 1.99975 6.67450 0.02312 8.69737 H 27 0.49486 0.00000 0.50244 0.00271 0.50514 H 28 0.19506 0.00000 0.80297 0.00197 0.80494 H 29 0.19144 0.00000 0.80518 0.00337 0.80856 H 30 0.37959 0.00000 0.61650 0.00390 0.62041 H 31 0.19904 0.00000 0.79930 0.00167 0.80096 H 32 0.19878 0.00000 0.79975 0.00147 0.80122 H 33 0.20153 0.00000 0.79718 0.00128 0.79847 H 34 0.20452 0.00000 0.79409 0.00139 0.79548 H 35 0.20395 0.00000 0.79464 0.00141 0.79605 ======================================================================= * Total * 0.00001 35.98420 93.62702 0.38877 129.99999 Natural Population -------------------------------------------------------- Core 35.98420 ( 99.9561% of 36) Valence 93.62702 ( 99.6032% of 94) Natural Minimal Basis 129.61122 ( 99.7009% of 130) Natural Rydberg Basis 0.38877 ( 0.2991% of 130) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.08)2p( 3.49) C 2 [core]2S( 0.88)2p( 3.18)4p( 0.01) C 3 [core]2S( 0.93)2p( 3.23)4p( 0.01) C 4 [core]2S( 0.94)2p( 3.28)4p( 0.01) C 5 [core]2S( 0.83)2p( 2.97)4p( 0.01) C 6 [core]2S( 0.93)2p( 3.31)4p( 0.01) C 7 [core]2S( 0.93)2p( 3.23)4p( 0.01) H 8 1S( 0.80) H 9 1S( 0.79) N 10 [core]2S( 1.28)2p( 4.33)3p( 0.01)3d( 0.01)4p( 0.01) C 11 [core]2S( 0.99)2p( 3.17)3d( 0.01)4p( 0.01) C 12 [core]2S( 0.88)2p( 3.18)4p( 0.01) C 13 [core]2S( 0.81)2p( 2.88)3d( 0.01)4p( 0.01) C 14 [core]2S( 0.82)2p( 2.89)3d( 0.01)4p( 0.01) C 15 [core]2S( 0.94)2p( 3.31)4p( 0.01) C 16 [core]2S( 0.94)2p( 3.25)4p( 0.01) C 17 [core]2S( 0.93)2p( 3.24)4p( 0.01) H 18 1S( 0.79) H 19 1S( 0.79) H 20 1S( 0.79) O 21 [core]2S( 1.59)2p( 4.96)3p( 0.01) C 22 [core]2S( 1.08)2p( 3.10)3p( 0.01)3d( 0.01) H 23 1S( 0.81) H 24 1S( 0.82) H 25 1S( 0.82) O 26 [core]2S( 1.66)2p( 5.02)3p( 0.01)3d( 0.02) H 27 1S( 0.50) H 28 1S( 0.80) H 29 1S( 0.81) H 30 1S( 0.62) H 31 1S( 0.80) H 32 1S( 0.80) H 33 1S( 0.80) H 34 1S( 0.79) H 35 1S( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 123.40842 6.59158 18 39 0 8 6 6 0.49 2(2) 1.90 123.40842 6.59158 18 39 0 8 6 6 0.49 3(1) 1.80 123.06213 6.93787 18 36 0 11 6 6 0.49 4(2) 1.80 123.06213 6.93787 18 36 0 11 6 6 0.49 5(1) 1.70 124.36116 5.63884 18 38 0 9 4 6 0.45 6(2) 1.70 124.36116 5.63884 18 38 0 9 4 6 0.45 7(1) 1.60 126.78235 3.21765 18 42 0 5 0 6 0.45 8(2) 1.60 126.88308 3.11692 18 42 0 5 0 6 0.42 9(3) 1.60 126.28047 3.71953 18 41 0 6 1 6 0.42 10(4) 1.60 126.88308 3.11692 18 42 0 5 0 6 0.42 11(5) 1.60 126.76800 3.23200 18 42 0 5 0 6 0.49 12(6) 1.60 126.28047 3.71953 18 41 0 6 1 6 0.42 13(7) 1.60 126.88308 3.11692 18 42 0 5 0 6 0.42 14(8) 1.60 126.76800 3.23200 18 42 0 5 0 6 0.49 15(9) 1.60 126.28047 3.71953 18 41 0 6 1 6 0.42 16(1) 1.50 126.88308 3.11692 18 42 0 5 0 6 0.42 17(2) 1.50 126.28047 3.71953 18 41 0 6 1 6 0.42 18(3) 1.50 126.88308 3.11692 18 42 0 5 0 6 0.42 19(4) 1.50 126.76800 3.23200 18 42 0 5 0 6 0.49 20(5) 1.50 126.28047 3.71953 18 41 0 6 1 6 0.42 21(6) 1.50 126.88308 3.11692 18 42 0 5 0 6 0.42 22(7) 1.50 126.76800 3.23200 18 42 0 5 0 6 0.49 23(8) 1.50 126.28047 3.71953 18 41 0 6 1 6 0.42 24(9) 1.50 126.88308 3.11692 18 42 0 5 0 6 0.42 25(1) 1.60 126.88308 3.11692 18 42 0 5 0 6 0.42 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 12 1 low occupancy (<1.9990e) core orbital found on C 13 1 low occupancy (<1.9990e) core orbital found on C 14 -------------------------------------------------------- Core 35.98421 ( 99.956% of 36) Valence Lewis 90.89887 ( 96.701% of 94) ================== ============================ Total Lewis 126.88308 ( 97.602% of 130) ----------------------------------------------------- Valence non-Lewis 2.86613 ( 2.205% of 130) Rydberg non-Lewis 0.25079 ( 0.193% of 130) ================== ============================ Total non-Lewis 3.11692 ( 2.398% of 130) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98273) BD ( 1) C 1 - C 2 ( 49.23%) 0.7016* C 1 s( 30.71%)p 2.25( 69.19%)d 0.00( 0.10%) 0.0003 0.5539 0.0178 0.0017 0.0001 -0.8255 0.0103 0.0154 0.0008 0.0834 -0.0013 -0.0009 0.0003 0.0565 -0.0004 -0.0017 -0.0004 -0.0059 0.0006 -0.0033 -0.0002 -0.0001 -0.0001 0.0263 -0.0009 -0.0156 0.0006 ( 50.77%) 0.7125* C 2 s( 31.52%)p 2.17( 68.44%)d 0.00( 0.05%) -0.0001 0.5614 0.0021 -0.0033 -0.0008 0.8211 0.0035 -0.0080 -0.0029 -0.0829 -0.0024 0.0011 0.0002 -0.0571 0.0013 0.0003 0.0002 -0.0023 -0.0018 -0.0029 -0.0006 -0.0101 0.0065 0.0092 0.0109 -0.0088 -0.0042 2. (1.98948) BD ( 1) C 1 - H 33 ( 60.04%) 0.7749* C 1 s( 23.29%)p 3.29( 76.63%)d 0.00( 0.08%) -0.0001 0.4826 -0.0039 -0.0009 -0.0001 0.3466 -0.0126 0.0047 -0.0008 0.5957 0.0110 0.0013 -0.0002 -0.5394 -0.0066 -0.0020 0.0001 0.0096 0.0031 -0.0090 -0.0022 -0.0226 -0.0016 -0.0097 -0.0016 0.0020 0.0011 ( 39.96%) 0.6321* H 33 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0005 0.0003 -0.0060 -0.0105 0.0096 3. (1.98108) BD ( 1) C 1 - H 34 ( 60.23%) 0.7761* C 1 s( 22.98%)p 3.35( 76.93%)d 0.00( 0.09%) -0.0001 0.4794 -0.0065 -0.0003 0.0000 0.3843 -0.0130 0.0027 -0.0005 0.0966 -0.0010 0.0011 0.0014 0.7823 0.0092 0.0032 0.0014 0.0033 0.0001 0.0179 0.0023 0.0048 0.0007 0.0050 -0.0016 0.0223 0.0013 ( 39.77%) 0.6306* H 34 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0015 0.0000 -0.0070 -0.0018 -0.0134 4. (1.98203) BD ( 1) C 1 - H 35 ( 60.20%) 0.7759* C 1 s( 23.02%)p 3.34( 76.90%)d 0.00( 0.09%) 0.0001 -0.4797 0.0064 0.0002 -0.0000 -0.2204 0.0143 -0.0021 0.0009 0.7922 0.0077 0.0031 0.0008 0.3043 -0.0018 0.0023 0.0016 0.0086 0.0016 0.0050 -0.0003 -0.0161 -0.0012 0.0199 0.0024 0.0105 -0.0010 ( 39.80%) 0.6308* H 35 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0015 -0.0000 0.0042 -0.0136 -0.0055 5. (1.97241) BD ( 1) C 2 - C 3 ( 50.44%) 0.7102* C 2 s( 33.79%)p 1.96( 66.13%)d 0.00( 0.08%) 0.0000 0.5813 -0.0015 0.0009 0.0003 -0.4192 -0.0148 0.0062 0.0013 -0.5278 0.0156 0.0050 0.0003 0.4543 -0.0094 -0.0046 -0.0004 0.0080 0.0109 -0.0104 -0.0075 -0.0171 -0.0051 0.0047 -0.0046 -0.0067 0.0027 ( 49.56%) 0.7040* C 3 s( 36.14%)p 1.76( 63.76%)d 0.00( 0.11%) 0.0001 0.6011 -0.0046 0.0007 0.0009 0.4547 -0.0295 -0.0051 -0.0016 0.4928 0.0071 -0.0114 0.0028 -0.4322 -0.0008 0.0092 -0.0017 0.0087 0.0084 -0.0108 -0.0052 -0.0270 0.0022 -0.0025 -0.0012 -0.0061 0.0029 6. (1.97335) BD ( 1) C 2 - C 7 ( 50.54%) 0.7109* C 2 s( 34.58%)p 1.89( 65.35%)d 0.00( 0.07%) 0.0000 0.5880 -0.0019 0.0023 0.0005 -0.3686 -0.0164 0.0055 0.0013 0.6024 -0.0132 -0.0061 -0.0003 -0.3925 0.0122 0.0037 0.0000 -0.0120 -0.0095 0.0054 0.0076 -0.0148 -0.0061 0.0010 -0.0070 -0.0077 0.0003 ( 49.46%) 0.7033* C 7 s( 36.51%)p 1.74( 63.38%)d 0.00( 0.11%) 0.0001 0.6042 -0.0048 0.0014 0.0011 0.4053 -0.0318 -0.0029 -0.0023 -0.5738 0.0002 0.0115 -0.0024 0.3729 0.0048 -0.0084 0.0022 -0.0114 -0.0073 0.0045 0.0065 -0.0270 0.0018 -0.0056 -0.0031 -0.0077 0.0011 7. (1.68110) BD ( 2) C 2 - C 7 ( 51.22%) 0.7157* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0015 0.0001 0.0008 0.0003 0.1163 0.0008 0.0012 0.0004 0.5920 0.0071 0.0109 0.0035 0.7970 0.0094 0.0146 0.0047 -0.0082 -0.0026 -0.0119 -0.0050 0.0026 0.0026 -0.0052 -0.0042 -0.0023 -0.0050 ( 48.78%) 0.6984* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0009 0.0002 0.0014 -0.0000 0.1161 0.0018 0.0014 0.0006 0.5967 0.0095 0.0121 0.0017 0.7934 0.0118 0.0159 0.0020 -0.0004 -0.0000 0.0028 0.0008 -0.0046 -0.0016 0.0080 0.0025 0.0136 0.0040 8. (1.97595) BD ( 1) C 3 - C 4 ( 49.80%) 0.7057* C 3 s( 36.02%)p 1.77( 63.86%)d 0.00( 0.12%) -0.0000 0.5999 -0.0168 -0.0014 0.0000 -0.7922 0.0184 0.0108 -0.0019 0.0618 0.0308 -0.0044 0.0017 0.0717 -0.0257 0.0017 -0.0011 -0.0104 0.0010 -0.0014 -0.0012 -0.0127 0.0087 0.0210 0.0072 -0.0176 -0.0010 ( 50.20%) 0.7085* C 4 s( 36.96%)p 1.70( 62.94%)d 0.00( 0.10%) -0.0000 0.6077 -0.0185 -0.0001 -0.0001 0.7849 -0.0158 -0.0120 0.0013 -0.0930 0.0333 -0.0017 0.0013 -0.0512 -0.0222 0.0034 -0.0011 0.0006 -0.0022 -0.0094 0.0006 -0.0136 0.0074 0.0196 0.0089 -0.0150 -0.0029 9. (1.73033) BD ( 2) C 3 - C 4 ( 48.07%) 0.6933* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0001 -0.0002 -0.0009 -0.0000 0.1184 0.0025 0.0036 -0.0003 0.5904 0.0106 0.0128 0.0005 0.7978 0.0137 0.0169 0.0005 -0.0068 -0.0042 -0.0110 -0.0056 0.0034 0.0013 -0.0051 -0.0022 -0.0047 -0.0000 ( 51.93%) 0.7206* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0001 -0.0034 -0.0004 -0.0005 0.1220 0.0044 0.0031 0.0002 0.5927 0.0092 0.0129 0.0009 0.7955 0.0141 0.0164 0.0010 0.0073 0.0048 0.0068 0.0067 0.0012 -0.0006 -0.0024 0.0008 -0.0092 -0.0013 10. (1.97839) BD ( 1) C 3 - H 32 ( 59.99%) 0.7746* C 3 s( 27.70%)p 2.61( 72.25%)d 0.00( 0.04%) 0.0004 -0.5260 -0.0178 -0.0005 0.0009 -0.3857 -0.0102 0.0001 0.0018 0.6350 0.0081 0.0003 -0.0017 -0.4127 -0.0044 0.0000 0.0010 0.0094 0.0075 -0.0056 -0.0059 0.0110 0.0057 0.0041 0.0057 0.0031 0.0000 ( 40.01%) 0.6325* H 32 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0015 -0.0008 0.0091 -0.0156 0.0102 11. (1.96998) BD ( 1) C 4 - C 5 ( 48.93%) 0.6995* C 4 s( 34.92%)p 1.86( 64.95%)d 0.00( 0.13%) 0.0002 0.5909 -0.0044 0.0008 0.0015 -0.4127 0.0312 0.0030 0.0018 0.5832 0.0007 -0.0094 0.0022 -0.3714 -0.0058 0.0072 -0.0018 -0.0129 -0.0072 0.0051 0.0066 -0.0293 0.0009 -0.0035 -0.0050 -0.0095 0.0016 ( 51.07%) 0.7146* C 5 s( 35.26%)p 1.83( 64.68%)d 0.00( 0.06%) -0.0001 0.5938 0.0039 -0.0000 -0.0001 0.3581 0.0280 -0.0034 -0.0003 -0.6020 0.0028 0.0029 -0.0009 0.3941 -0.0054 -0.0016 0.0003 -0.0102 0.0049 0.0051 -0.0061 -0.0186 -0.0039 -0.0050 0.0057 -0.0051 -0.0032 12. (1.97788) BD ( 1) C 4 - H 31 ( 59.99%) 0.7745* C 4 s( 27.97%)p 2.57( 71.98%)d 0.00( 0.04%) 0.0004 -0.5285 -0.0192 0.0008 0.0012 0.4428 0.0111 -0.0038 -0.0022 0.5460 0.0034 0.0024 -0.0017 -0.4748 -0.0026 -0.0000 0.0018 -0.0087 -0.0084 0.0085 0.0064 0.0108 0.0054 -0.0024 0.0042 0.0038 -0.0026 ( 40.01%) 0.6325* H 31 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0015 -0.0007 -0.0107 -0.0132 0.0121 13. (1.97082) BD ( 1) C 5 - C 6 ( 50.92%) 0.7136* C 5 s( 36.20%)p 1.76( 63.75%)d 0.00( 0.06%) 0.0000 0.6016 0.0049 -0.0000 0.0002 0.3887 0.0154 -0.0016 -0.0002 0.5266 -0.0055 -0.0018 0.0015 -0.4569 -0.0006 0.0020 -0.0008 0.0090 -0.0072 -0.0083 0.0041 -0.0175 -0.0025 -0.0027 0.0040 -0.0026 -0.0041 ( 49.08%) 0.7006* C 6 s( 34.97%)p 1.86( 64.90%)d 0.00( 0.12%) 0.0001 0.5914 0.0040 0.0014 0.0017 -0.4626 0.0270 0.0029 0.0011 -0.4923 -0.0048 0.0104 -0.0024 0.4379 -0.0019 -0.0078 0.0017 0.0101 0.0085 -0.0127 -0.0053 -0.0283 0.0015 -0.0002 -0.0025 -0.0064 0.0032 14. (1.65480) BD ( 2) C 5 - C 6 ( 46.02%) 0.6784* C 5 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0000 -0.0069 -0.0043 -0.0048 -0.0004 0.1369 0.0084 0.0018 0.0014 0.5939 0.0050 0.0062 0.0014 0.7923 0.0092 0.0092 0.0014 0.0106 -0.0003 0.0095 -0.0017 -0.0034 -0.0055 0.0002 0.0040 -0.0101 0.0021 ( 53.98%) 0.7347* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 -0.0001 0.0046 -0.0027 -0.0011 0.1160 0.0027 0.0034 -0.0015 0.5967 0.0133 0.0086 0.0019 0.7935 0.0125 0.0092 0.0030 -0.0037 0.0003 0.0002 0.0004 -0.0045 -0.0007 0.0088 0.0005 0.0149 0.0028 15. (1.98649) BD ( 1) C 5 - N 10 ( 39.49%) 0.6284* C 5 s( 28.32%)p 2.53( 71.60%)d 0.00( 0.08%) -0.0001 0.5319 -0.0156 -0.0003 -0.0002 -0.8370 0.0236 0.0007 0.0019 0.0841 0.0013 -0.0021 -0.0015 0.0860 -0.0168 0.0010 -0.0009 -0.0046 0.0030 -0.0040 0.0043 -0.0039 -0.0061 0.0200 -0.0102 -0.0133 0.0034 ( 60.51%) 0.7779* N 10 s( 35.78%)p 1.79( 64.06%)d 0.00( 0.16%) -0.0000 0.5982 0.0051 0.0021 0.0001 0.7923 -0.0105 -0.0026 -0.0003 -0.0601 0.0037 0.0037 0.0018 -0.0949 -0.0078 0.0025 0.0005 -0.0098 -0.0001 -0.0200 -0.0001 -0.0058 0.0026 0.0265 0.0034 -0.0184 -0.0008 16. (1.97515) BD ( 1) C 6 - C 7 ( 50.26%) 0.7089* C 6 s( 36.44%)p 1.74( 63.46%)d 0.00( 0.10%) -0.0000 0.6033 0.0184 -0.0005 -0.0002 0.7897 -0.0220 -0.0100 0.0005 -0.0718 -0.0278 0.0068 -0.0008 -0.0613 0.0247 -0.0031 0.0003 -0.0098 -0.0001 -0.0003 -0.0010 -0.0140 0.0085 0.0179 0.0084 -0.0163 -0.0019 ( 49.74%) 0.7053* C 7 s( 35.70%)p 1.80( 64.18%)d 0.00( 0.12%) -0.0000 0.5973 -0.0168 -0.0021 -0.0002 -0.7926 0.0149 0.0120 -0.0017 0.0975 -0.0345 0.0027 -0.0011 0.0434 0.0237 -0.0034 0.0012 -0.0001 -0.0025 -0.0091 0.0018 -0.0131 0.0090 0.0232 0.0058 -0.0172 -0.0008 17. (1.97714) BD ( 1) C 6 - H 9 ( 60.19%) 0.7758* C 6 s( 28.45%)p 2.51( 71.50%)d 0.00( 0.04%) -0.0004 0.5331 -0.0184 -0.0009 -0.0013 -0.3823 -0.0080 0.0052 0.0018 0.6286 0.0021 -0.0010 -0.0019 -0.4167 -0.0013 -0.0019 0.0013 -0.0112 -0.0064 0.0061 0.0058 -0.0104 -0.0060 -0.0007 -0.0067 -0.0047 0.0009 ( 39.81%) 0.6310* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 0.0006 0.0089 -0.0152 0.0105 18. (1.97858) BD ( 1) C 7 - H 8 ( 59.95%) 0.7743* C 7 s( 27.65%)p 2.62( 72.31%)d 0.00( 0.04%) -0.0004 0.5255 0.0177 0.0006 -0.0010 0.4371 0.0105 -0.0006 -0.0014 0.5510 0.0057 -0.0001 -0.0015 -0.4778 -0.0058 -0.0001 0.0014 0.0087 0.0084 -0.0081 -0.0062 -0.0113 -0.0055 -0.0019 -0.0031 -0.0007 0.0013 ( 40.05%) 0.6329* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0016 0.0008 -0.0106 -0.0136 0.0119 19. (1.98358) BD ( 1) N 10 - C 11 ( 60.84%) 0.7800* N 10 s( 31.29%)p 2.19( 68.59%)d 0.00( 0.12%) -0.0000 0.5593 0.0107 0.0004 0.0001 -0.4495 0.0149 0.0072 0.0004 0.4589 -0.0066 -0.0033 0.0017 -0.5223 0.0033 0.0061 -0.0006 -0.0028 -0.0038 0.0184 0.0024 -0.0265 0.0007 0.0056 -0.0024 0.0109 0.0013 ( 39.16%) 0.6258* C 11 s( 23.97%)p 3.17( 75.89%)d 0.01( 0.14%) 0.0001 0.4886 0.0312 0.0007 -0.0001 0.4790 -0.0150 -0.0053 -0.0004 -0.4936 0.0125 0.0018 -0.0024 0.5334 -0.0289 0.0025 0.0025 -0.0156 0.0030 0.0200 -0.0044 -0.0258 -0.0016 0.0013 0.0039 0.0022 -0.0037 20. (1.97909) BD ( 1) N 10 - H 30 ( 69.45%) 0.8334* N 10 s( 23.47%)p 3.25( 76.35%)d 0.01( 0.18%) -0.0003 0.4844 -0.0081 -0.0027 -0.0004 -0.3980 0.0148 -0.0015 0.0005 -0.7512 0.0148 0.0019 0.0008 0.2005 -0.0112 0.0036 0.0006 0.0201 0.0045 0.0065 -0.0039 -0.0019 -0.0016 -0.0237 -0.0026 -0.0275 0.0019 ( 30.55%) 0.5527* H 30 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0064 0.0017 0.0093 0.0189 -0.0016 21. (1.97339) BD ( 1) C 11 - C 12 ( 49.27%) 0.7019* C 11 s( 29.48%)p 2.39( 70.43%)d 0.00( 0.09%) 0.0002 0.5426 0.0182 -0.0003 0.0005 -0.8136 -0.0037 0.0106 0.0004 -0.0340 -0.0109 0.0010 -0.0018 0.2023 0.0082 -0.0025 0.0025 0.0029 -0.0001 -0.0155 -0.0020 -0.0001 -0.0013 0.0221 0.0015 -0.0127 -0.0021 ( 50.73%) 0.7122* C 12 s( 31.40%)p 2.18( 68.55%)d 0.00( 0.05%) 0.0000 0.5603 0.0071 0.0004 -0.0006 0.8059 0.0130 -0.0073 -0.0030 0.0120 -0.0131 -0.0000 0.0013 -0.1882 0.0001 0.0012 -0.0004 -0.0021 -0.0008 -0.0064 -0.0032 0.0053 -0.0024 0.0065 0.0118 -0.0163 -0.0003 22. (1.97989) BD ( 1) C 11 - H 28 ( 59.98%) 0.7745* C 11 s( 23.25%)p 3.30( 76.67%)d 0.00( 0.08%) -0.0001 0.4820 -0.0151 -0.0034 -0.0005 0.2994 -0.0001 -0.0013 -0.0012 0.8210 0.0134 0.0052 0.0004 0.0515 0.0091 -0.0007 0.0002 0.0113 -0.0029 -0.0041 -0.0036 0.0082 0.0024 -0.0181 0.0031 -0.0150 -0.0002 ( 40.02%) 0.6326* H 28 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0027 -0.0002 -0.0028 -0.0183 0.0009 23. (1.97761) BD ( 1) C 11 - H 29 ( 60.27%) 0.7763* C 11 s( 23.45%)p 3.26( 76.45%)d 0.00( 0.09%) 0.0001 -0.4839 0.0201 -0.0037 -0.0002 -0.1306 0.0028 -0.0032 0.0021 0.2804 0.0103 0.0031 -0.0008 0.8177 0.0054 0.0073 0.0008 -0.0033 -0.0010 0.0066 0.0006 -0.0199 -0.0032 0.0008 -0.0025 -0.0213 0.0028 ( 39.73%) 0.6303* H 29 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0074 0.0002 0.0008 -0.0042 -0.0171 24. (1.96810) BD ( 1) C 12 - C 13 ( 49.78%) 0.7056* C 12 s( 32.86%)p 2.04( 67.04%)d 0.00( 0.10%) 0.0001 0.5733 -0.0024 -0.0024 0.0006 -0.4108 -0.0044 0.0055 0.0006 -0.7012 0.0136 0.0088 -0.0013 -0.0978 0.0070 0.0013 -0.0002 0.0147 0.0140 -0.0022 0.0042 0.0072 0.0003 -0.0048 -0.0072 -0.0202 -0.0028 ( 50.22%) 0.7086* C 13 s( 39.40%)p 1.54( 60.52%)d 0.00( 0.08%) 0.0000 0.6277 -0.0014 -0.0005 0.4484 -0.0083 -0.0033 -0.0022 0.6299 0.0277 -0.0079 0.0021 0.0787 0.0112 -0.0005 0.0011 0.0142 0.0100 -0.0028 0.0049 0.0073 -0.0022 -0.0007 -0.0063 -0.0191 0.0024 25. (1.66265) BD ( 2) C 12 - C 13 ( 51.04%) 0.7144* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 -0.0006 -0.0002 -0.0017 -0.0007 0.2233 0.0043 0.0035 -0.0002 -0.2623 -0.0053 -0.0048 -0.0014 0.9383 0.0106 0.0166 0.0046 0.0002 -0.0002 -0.0168 -0.0050 -0.0084 -0.0057 -0.0046 -0.0020 0.0007 0.0005 ( 48.96%) 0.6997* C 13 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0047 0.0023 0.0015 0.2136 0.0050 0.0012 0.0019 -0.2649 -0.0025 -0.0070 -0.0002 0.9397 0.0089 0.0175 0.0058 0.0072 -0.0019 -0.0028 0.0049 0.0188 0.0005 0.0059 0.0008 0.0101 -0.0005 26. (1.96996) BD ( 1) C 12 - C 17 ( 51.28%) 0.7161* C 12 s( 35.62%)p 1.81( 64.31%)d 0.00( 0.07%) -0.0001 0.5968 -0.0059 0.0018 0.0003 -0.3617 -0.0128 0.0019 0.0011 0.6619 -0.0164 -0.0035 0.0004 0.2715 -0.0032 -0.0015 0.0005 -0.0085 -0.0119 -0.0103 -0.0023 0.0102 0.0058 -0.0002 -0.0075 -0.0143 -0.0003 ( 48.72%) 0.6980* C 17 s( 35.39%)p 1.82( 64.50%)d 0.00( 0.11%) 0.0001 0.5949 -0.0043 0.0019 0.0015 0.3922 -0.0324 -0.0048 -0.0018 -0.6449 -0.0059 0.0127 -0.0027 -0.2719 0.0064 0.0053 -0.0004 -0.0067 -0.0114 -0.0088 -0.0012 0.0172 0.0017 -0.0124 -0.0029 -0.0199 0.0033 27. (1.96976) BD ( 1) C 13 - C 14 ( 49.86%) 0.7061* C 13 s( 36.45%)p 1.74( 63.45%)d 0.00( 0.10%) -0.0002 -0.6037 -0.0011 0.0002 0.7769 0.0077 -0.0067 -0.0010 0.0703 -0.0191 0.0022 -0.0017 -0.1597 -0.0063 0.0014 -0.0002 -0.0084 0.0022 0.0105 0.0007 -0.0046 0.0051 -0.0162 -0.0107 0.0203 -0.0047 ( 50.14%) 0.7081* C 14 s( 35.36%)p 1.83( 64.56%)d 0.00( 0.08%) 0.0002 -0.5946 -0.0047 0.0007 -0.0007 -0.7823 -0.0134 0.0103 -0.0050 0.0162 -0.0255 0.0031 -0.0011 0.1798 -0.0047 -0.0016 0.0008 0.0028 -0.0013 0.0116 -0.0005 -0.0040 0.0049 -0.0179 -0.0079 0.0152 -0.0041 28. (1.99167) BD ( 1) C 13 - O 26 ( 33.30%) 0.5771* C 13 s( 23.62%)p 3.23( 76.21%)d 0.01( 0.17%) 0.0001 0.4860 -0.0018 0.0012 0.3857 -0.0308 -0.0048 -0.0049 -0.7256 0.0377 0.0110 0.0024 -0.2897 0.0183 0.0046 0.0016 -0.0033 -0.0209 -0.0090 -0.0035 0.0180 0.0046 -0.0107 -0.0069 -0.0255 0.0044 ( 66.70%) 0.8167* O 26 s( 33.46%)p 1.98( 66.29%)d 0.01( 0.26%) 0.0000 0.5784 -0.0041 -0.0057 0.0001 -0.3680 0.0052 0.0036 0.0023 0.6754 -0.0067 0.0008 -0.0007 0.2669 -0.0022 -0.0002 -0.0008 -0.0363 -0.0022 -0.0181 -0.0007 0.0222 0.0011 -0.0051 -0.0010 -0.0200 -0.0005 29. (1.97623) BD ( 1) C 14 - C 15 ( 50.87%) 0.7132* C 14 s( 40.37%)p 1.48( 59.57%)d 0.00( 0.06%) 0.0000 -0.6354 -0.0027 0.0002 0.0007 0.4120 -0.0120 -0.0019 0.0002 -0.5992 -0.0066 0.0061 -0.0019 -0.2582 0.0010 0.0022 -0.0006 0.0094 0.0090 0.0079 -0.0006 -0.0105 -0.0013 0.0033 0.0058 0.0129 -0.0050 ( 49.13%) 0.7010* C 15 s( 34.18%)p 1.92( 65.68%)d 0.00( 0.14%) -0.0000 -0.5846 -0.0059 -0.0013 -0.0015 -0.3427 -0.0161 0.0095 -0.0025 0.6826 -0.0265 -0.0079 0.0010 0.2687 -0.0037 -0.0043 0.0009 0.0163 0.0081 0.0133 -0.0006 -0.0179 -0.0020 0.0059 0.0068 0.0213 -0.0037 30. (1.70488) BD ( 2) C 14 - C 15 ( 48.89%) 0.6992* C 14 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0008 -0.0002 -0.0000 0.0002 0.2103 0.0025 0.0040 -0.0001 -0.2620 -0.0030 -0.0043 -0.0002 0.9415 0.0108 0.0158 0.0010 0.0032 0.0011 0.0017 -0.0027 0.0141 0.0017 0.0043 -0.0000 0.0068 0.0023 ( 51.11%) 0.7149* C 15 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0003 0.0004 -0.0004 -0.0001 0.2120 0.0046 0.0035 0.0006 -0.2634 -0.0057 -0.0043 -0.0009 0.9404 0.0206 0.0155 0.0030 -0.0069 -0.0009 0.0141 0.0018 -0.0096 -0.0014 0.0001 0.0001 -0.0117 -0.0015 31. (1.99055) BD ( 1) C 14 - O 21 ( 32.11%) 0.5667* C 14 s( 23.99%)p 3.16( 75.82%)d 0.01( 0.19%) -0.0001 0.4894 -0.0178 0.0016 -0.0001 -0.4157 0.0049 0.0044 0.0001 -0.7548 0.0399 0.0070 0.0096 -0.1176 0.0098 0.0012 0.0025 0.0285 0.0087 0.0022 0.0046 0.0083 0.0044 -0.0130 -0.0164 -0.0215 -0.0037 ( 67.89%) 0.8239* O 21 s( 33.14%)p 2.02( 66.80%)d 0.00( 0.06%) -0.0000 0.5756 -0.0065 0.0020 0.0000 0.3306 -0.0094 -0.0047 0.0021 0.7356 -0.0112 -0.0041 0.0001 0.1317 -0.0012 -0.0001 -0.0004 0.0060 0.0035 0.0005 0.0013 0.0095 0.0007 -0.0169 -0.0033 -0.0114 -0.0011 32. (1.97280) BD ( 1) C 15 - C 16 ( 50.83%) 0.7130* C 15 s( 36.65%)p 1.73( 63.24%)d 0.00( 0.11%) -0.0001 0.6052 0.0173 -0.0006 -0.0009 0.3991 0.0196 -0.0107 0.0008 0.6793 -0.0307 -0.0059 -0.0004 0.1000 -0.0130 0.0007 -0.0003 0.0185 0.0078 -0.0045 0.0046 0.0076 -0.0010 0.0006 -0.0066 -0.0228 0.0016 ( 49.17%) 0.7012* C 16 s( 35.17%)p 1.84( 64.71%)d 0.00( 0.12%) 0.0001 0.5929 -0.0151 -0.0000 -0.0001 -0.4429 0.0459 -0.0031 0.0010 -0.6639 -0.0019 -0.0130 -0.0025 -0.0879 -0.0109 -0.0029 -0.0009 0.0128 0.0100 -0.0038 0.0049 0.0132 -0.0030 -0.0120 -0.0036 -0.0234 0.0024 33. (1.97595) BD ( 1) C 15 - H 20 ( 60.58%) 0.7784* C 15 s( 29.02%)p 2.44( 70.93%)d 0.00( 0.04%) 0.0003 -0.5384 0.0188 0.0007 0.0006 0.8226 0.0063 -0.0016 -0.0031 0.0228 0.0107 -0.0039 -0.0004 -0.1789 0.0016 -0.0008 0.0006 -0.0033 0.0005 0.0062 0.0035 -0.0017 0.0023 -0.0114 -0.0117 0.0105 0.0017 ( 39.42%) 0.6278* H 20 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0012 -0.0008 -0.0202 -0.0003 0.0045 34. (1.97724) BD ( 1) C 16 - C 17 ( 49.88%) 0.7063* C 16 s( 36.23%)p 1.76( 63.66%)d 0.00( 0.11%) 0.0001 0.6018 -0.0126 -0.0007 -0.0001 0.7783 -0.0203 0.0119 0.0016 0.0397 -0.0396 -0.0044 -0.0017 -0.1644 -0.0067 -0.0040 -0.0009 -0.0039 0.0010 -0.0142 -0.0008 0.0083 -0.0046 0.0159 0.0103 -0.0211 0.0023 ( 50.12%) 0.7079* C 17 s( 36.11%)p 1.77( 63.79%)d 0.00( 0.11%) -0.0000 0.6006 -0.0182 -0.0015 -0.0007 -0.7779 0.0156 0.0108 -0.0004 0.0072 -0.0377 0.0049 -0.0012 0.1753 -0.0143 -0.0013 -0.0003 0.0086 -0.0021 -0.0102 -0.0018 0.0054 -0.0038 0.0159 0.0099 -0.0222 0.0027 35. (1.69898) BD ( 2) C 16 - C 17 ( 50.29%) 0.7092* C 16 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0002 -0.0012 -0.0010 -0.0003 0.2119 0.0034 -0.0024 0.0005 -0.2656 -0.0050 0.0049 -0.0003 0.9400 0.0182 -0.0167 0.0009 -0.0039 -0.0027 0.0091 0.0069 -0.0052 -0.0012 0.0004 0.0011 -0.0075 -0.0035 ( 49.71%) 0.7050* C 17 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0012 -0.0019 -0.0008 -0.0003 0.2103 0.0014 0.0025 0.0002 -0.2672 -0.0040 -0.0055 -0.0002 0.9400 0.0133 0.0186 0.0015 0.0013 0.0018 -0.0087 -0.0086 -0.0076 -0.0017 -0.0040 -0.0025 -0.0014 0.0034 36. (1.97878) BD ( 1) C 16 - H 19 ( 60.38%) 0.7770* C 16 s( 28.49%)p 2.51( 71.47%)d 0.00( 0.04%) -0.0004 0.5332 0.0231 0.0006 0.0002 -0.3872 -0.0090 0.0011 0.0008 0.6957 0.0124 -0.0018 -0.0017 0.2837 0.0054 -0.0008 -0.0006 -0.0112 -0.0087 -0.0041 -0.0027 0.0075 0.0052 -0.0067 -0.0052 -0.0047 -0.0023 ( 39.62%) 0.6295* H 19 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0006 0.0011 0.0093 -0.0169 -0.0069 37. (1.97817) BD ( 1) C 17 - H 18 ( 60.39%) 0.7771* C 17 s( 28.36%)p 2.52( 71.59%)d 0.00( 0.04%) -0.0004 0.5323 0.0187 -0.0001 -0.0008 0.4407 0.0134 -0.0021 -0.0016 0.7146 0.0066 0.0018 -0.0020 0.1039 -0.0021 0.0004 -0.0004 0.0112 0.0104 -0.0003 0.0036 0.0035 0.0007 -0.0044 -0.0059 -0.0098 -0.0027 ( 39.61%) 0.6294* H 18 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0012 0.0009 -0.0112 -0.0172 -0.0025 38. (1.99295) BD ( 1) O 21 - C 22 ( 68.97%) 0.8305* O 21 s( 29.13%)p 2.43( 70.80%)d 0.00( 0.08%) 0.0001 -0.5393 0.0210 0.0010 0.0001 0.8227 -0.0115 -0.0085 -0.0020 0.0792 -0.0272 0.0019 0.0029 -0.1542 -0.0052 0.0024 0.0012 0.0063 0.0002 0.0115 0.0002 -0.0030 0.0012 -0.0199 -0.0024 0.0130 -0.0010 ( 31.03%) 0.5571* C 22 s( 21.87%)p 3.56( 77.91%)d 0.01( 0.22%) -0.0001 -0.4655 0.0451 0.0001 0.0010 -0.8593 0.0548 0.0066 -0.0008 -0.1191 -0.0186 0.0081 -0.0004 0.1511 -0.0168 0.0009 0.0000 -0.0101 -0.0010 0.0135 0.0034 0.0009 0.0009 -0.0356 -0.0099 0.0217 0.0040 39. (1.99139) BD ( 1) C 22 - H 23 ( 59.65%) 0.7723* C 22 s( 25.60%)p 2.90( 74.34%)d 0.00( 0.06%) 0.0001 -0.5059 0.0024 -0.0022 -0.0002 0.1930 0.0013 0.0025 0.0003 0.8188 0.0141 0.0012 0.0018 0.1883 0.0037 -0.0002 0.0005 -0.0089 0.0031 -0.0038 0.0019 -0.0068 -0.0051 0.0186 0.0054 0.0065 0.0049 ( 40.35%) 0.6352* H 23 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0007 0.0002 -0.0044 -0.0221 -0.0052 40. (1.99469) BD ( 1) C 22 - H 24 ( 59.18%) 0.7693* C 22 s( 26.35%)p 2.79( 73.59%)d 0.00( 0.06%) 0.0000 0.5131 0.0126 -0.0010 0.0002 -0.1532 0.0119 -0.0021 -0.0012 0.1624 0.0105 -0.0040 -0.0021 0.8281 0.0071 0.0036 -0.0010 -0.0029 0.0014 -0.0072 0.0005 0.0071 0.0028 -0.0042 0.0015 0.0202 0.0078 ( 40.82%) 0.6389* H 24 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0042 -0.0002 0.0044 -0.0027 -0.0215 41. (1.99472) BD ( 1) C 22 - H 25 ( 59.18%) 0.7693* C 22 s( 26.35%)p 2.79( 73.59%)d 0.00( 0.06%) 0.0000 0.5132 0.0127 -0.0010 0.0002 -0.4394 0.0094 -0.0038 -0.0010 0.5363 0.0139 -0.0018 -0.0024 -0.5048 -0.0048 -0.0039 0.0003 -0.0140 -0.0021 0.0130 0.0030 -0.0119 -0.0076 -0.0055 -0.0011 0.0011 0.0010 ( 40.82%) 0.6389* H 25 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0043 -0.0002 0.0120 -0.0126 0.0137 42. (1.98775) BD ( 1) O 26 - H 27 ( 75.20%) 0.8672* O 26 s( 21.72%)p 3.59( 77.93%)d 0.02( 0.35%) -0.0002 0.4660 0.0035 -0.0019 -0.0002 -0.5651 -0.0001 0.0095 0.0013 -0.6725 0.0253 -0.0042 0.0007 -0.0826 0.0076 -0.0019 -0.0002 0.0440 0.0029 -0.0030 0.0013 -0.0009 -0.0004 0.0250 -0.0018 -0.0303 0.0002 ( 24.80%) 0.4980* H 27 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0057 -0.0002 0.0205 0.0129 -0.0008 43. (1.99930) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 44. (1.99902) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 45. (1.99905) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 46. (1.99906) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 47. (1.99899) CR ( 1) C 5 s(100.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 48. (1.99906) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0003 -0.0000 -0.0000 -0.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 49. (1.99906) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 50. (1.99933) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0005 -0.0000 -0.0000 0.0000 -0.0003 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 51. (1.99920) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 52. (1.99895) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 53. (1.99846) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 54. (1.99870) CR ( 1) C 14 s(100.00%) 1.0000 0.0002 -0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 55. (1.99906) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0002 0.0000 -0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 56. (1.99917) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0003 0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 57. (1.99907) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0004 0.0000 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 58. (1.99971) CR ( 1) O 21 s(100.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 59. (1.99925) CR ( 1) C 22 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 60. (1.99975) CR ( 1) O 26 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 61. (1.80940) LP ( 1) N 10 s( 9.33%)p 9.71( 90.58%)d 0.01( 0.10%) 0.0005 0.3052 -0.0093 0.0002 0.0002 -0.0968 -0.0048 -0.0037 0.0005 0.4680 0.0136 0.0041 0.0006 0.8223 0.0290 0.0067 0.0004 0.0029 0.0010 0.0079 -0.0004 -0.0236 0.0036 0.0074 -0.0016 -0.0158 0.0019 62. (1.95989) LP ( 1) O 21 s( 37.77%)p 1.65( 62.20%)d 0.00( 0.03%) -0.0001 0.6143 0.0167 -0.0004 0.0001 0.4127 0.0048 -0.0018 0.0013 -0.6193 -0.0104 -0.0071 -0.0020 -0.2606 -0.0040 -0.0015 -0.0008 0.0144 -0.0027 0.0040 -0.0002 -0.0065 0.0001 0.0062 -0.0004 0.0022 0.0013 63. (1.86280) LP ( 2) O 21 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0011 -0.0001 -0.0003 0.0000 0.2027 0.0014 0.0008 -0.0002 -0.2609 -0.0019 -0.0011 0.0004 0.9435 0.0069 0.0040 -0.0012 0.0072 -0.0014 -0.0111 0.0035 0.0150 -0.0014 0.0020 0.0003 0.0129 -0.0022 64. (1.97807) LP ( 1) O 26 s( 44.75%)p 1.23( 55.13%)d 0.00( 0.12%) -0.0001 0.6690 0.0006 0.0044 0.0001 0.7112 -0.0007 -0.0076 0.0028 -0.1128 -0.0006 -0.0028 0.0011 -0.1805 -0.0014 -0.0027 -0.0000 0.0113 -0.0006 0.0140 -0.0004 -0.0004 -0.0002 -0.0278 0.0015 0.0100 0.0002 65. (1.88026) LP ( 2) O 26 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) -0.0000 0.0053 0.0002 -0.0006 0.0000 0.1909 0.0024 -0.0002 0.0003 -0.2725 -0.0064 -0.0010 0.0003 0.9417 0.0187 0.0076 0.0002 0.0127 -0.0005 -0.0373 0.0020 0.0029 0.0005 -0.0057 0.0003 0.0175 -0.0006 66. (0.00332) RY*( 1) C 1 s( 0.05%)p99.99( 97.24%)d51.70( 2.70%) -0.0000 0.0014 0.0222 -0.0050 -0.0023 0.0004 0.0503 0.0058 -0.0035 -0.0131 0.7860 -0.0118 -0.0389 0.0099 -0.5909 0.0081 0.0297 0.0642 0.0855 -0.0419 -0.0776 0.0421 -0.0758 0.0102 0.0108 0.0093 -0.0015 67. (0.00089) RY*( 2) C 1 s( 0.14%)p99.99( 43.37%)d99.99( 56.49%) 0.0000 0.0001 0.0360 -0.0088 -0.0052 -0.0016 0.0785 -0.0132 0.0115 -0.0090 0.3668 -0.0408 0.1208 -0.0125 0.4984 -0.0471 0.1599 0.4234 -0.0514 0.5513 -0.0209 -0.0641 -0.0334 0.0616 0.1124 -0.1411 0.1925 68. (0.00040) RY*( 3) C 1 s( 10.93%)p 3.44( 37.62%)d 4.71( 51.45%) 0.0000 0.0039 -0.2029 0.2580 -0.0392 0.0276 0.5363 0.0329 0.2740 -0.0065 -0.0305 -0.0770 -0.0024 0.0011 -0.0389 0.0497 -0.0262 -0.0223 0.0198 -0.1326 0.1028 -0.1484 0.1347 0.4657 -0.2976 -0.3079 0.2123 69. (0.00030) RY*( 4) C 1 s( 28.76%)p 2.21( 63.64%)d 0.26( 7.60%) 0.0000 0.0112 0.5355 -0.0246 0.0091 0.0199 0.7049 -0.0927 -0.3304 -0.0012 -0.1169 0.0353 0.0408 -0.0017 -0.0684 0.0004 0.0070 0.0468 -0.0662 0.0038 -0.0102 0.0737 -0.0314 -0.1083 0.1739 0.0895 -0.1138 70. (0.00026) RY*( 5) C 1 s( 0.33%)p99.99( 47.06%)d99.99( 52.62%) 0.0000 -0.0006 0.0240 0.0479 -0.0200 0.0068 0.0686 0.0035 0.0203 0.0058 -0.0068 0.4846 -0.2469 -0.0053 0.0041 -0.3683 0.1839 -0.4933 0.3007 0.3586 -0.2013 0.0784 -0.0119 0.0354 -0.0447 -0.0909 0.0738 71. (0.00010) RY*( 6) C 1 s( 26.83%)p 1.78( 47.88%)d 0.94( 25.29%) 0.0000 -0.0057 0.3912 -0.3262 -0.0936 0.0195 -0.0506 0.3691 0.5603 0.0024 -0.0196 0.0715 -0.0318 -0.0063 0.0089 -0.1255 -0.0580 0.0642 -0.1499 -0.0504 0.0759 0.3214 -0.1360 0.2735 0.0849 -0.0295 -0.1154 72. (0.00007) RY*( 7) C 1 s( 0.03%)p99.99( 11.74%)d99.99( 88.24%) 73. (0.00004) RY*( 8) C 1 s( 0.92%)p65.22( 60.04%)d42.41( 39.04%) 74. (0.00001) RY*( 9) C 1 s( 0.67%)p99.99( 70.33%)d43.36( 29.00%) 75. (0.00001) RY*(10) C 1 s( 2.74%)p34.71( 95.16%)d 0.77( 2.10%) 76. (0.00000) RY*(11) C 1 s( 0.33%)p99.99( 74.81%)d74.58( 24.86%) 77. (0.00000) RY*(12) C 1 s( 0.50%)p99.99( 93.11%)d12.87( 6.39%) 78. (0.00000) RY*(13) C 1 s( 98.69%)p 0.01( 0.82%)d 0.00( 0.49%) 79. (0.00001) RY*(14) C 1 s( 1.42%)p 5.66( 8.04%)d63.77( 90.54%) 80. (0.00001) RY*(15) C 1 s( 85.62%)p 0.07( 5.94%)d 0.10( 8.44%) 81. (0.00000) RY*(16) C 1 s( 0.14%)p28.23( 3.97%)d99.99( 95.89%) 82. (0.00000) RY*(17) C 1 s( 18.09%)p 0.36( 6.46%)d 4.17( 75.45%) 83. (0.00000) RY*(18) C 1 s( 5.98%)p 0.47( 2.78%)d15.26( 91.24%) 84. (0.00001) RY*(19) C 1 s( 7.30%)p 5.67( 41.37%)d 7.04( 51.34%) 85. (0.00001) RY*(20) C 1 s( 8.96%)p 0.10( 0.85%)d10.07( 90.19%) 86. (0.00000) RY*(21) C 1 s( 1.10%)p79.50( 87.15%)d10.72( 11.76%) 87. (0.00000) RY*(22) C 1 s( 0.50%)p 1.97( 0.98%)d99.99( 98.52%) 88. (0.00643) RY*( 1) C 2 s( 2.51%)p35.02( 87.96%)d 3.79( 9.53%) 0.0000 -0.0115 0.1572 0.0118 0.0111 0.0180 -0.9282 0.0274 -0.0033 -0.0023 0.1100 -0.0085 0.0025 -0.0017 0.0684 0.0020 0.0003 0.0127 0.0197 0.0154 0.0077 0.1581 -0.1685 0.0271 -0.1899 0.0387 0.0527 89. (0.00301) RY*( 2) C 2 s( 0.39%)p99.99( 92.34%)d18.81( 7.27%) 0.0000 0.0039 0.0599 0.0160 0.0034 0.0018 0.0678 0.0119 0.0081 0.0154 0.7531 -0.1177 -0.0624 -0.0118 -0.5687 0.0885 0.0455 0.0720 -0.2023 -0.0417 0.1471 0.0378 -0.0118 -0.0068 -0.0169 0.0257 -0.0260 90. (0.00195) RY*( 3) C 2 s( 0.07%)p99.99( 89.18%)d99.99( 10.76%) 0.0000 -0.0007 -0.0097 0.0206 0.0120 -0.0016 0.1068 -0.0381 0.0051 -0.0067 0.5610 0.0350 0.0693 -0.0099 0.7405 0.0126 0.0979 0.0764 -0.1593 0.1077 -0.2329 -0.0441 0.0404 -0.0298 -0.0295 -0.0556 0.0456 91. (0.00112) RY*( 4) C 2 s( 1.23%)p33.29( 40.86%)d47.18( 57.91%) -0.0000 0.0037 0.0880 0.0671 0.0045 -0.0011 0.0409 0.0497 0.0044 -0.0120 -0.2030 -0.3997 0.2362 0.0088 0.1810 0.2918 -0.1719 0.3620 -0.4947 -0.2390 0.3456 0.1047 -0.0445 0.0067 -0.0525 0.0785 -0.0699 92. (0.00083) RY*( 5) C 2 s( 24.17%)p 0.68( 16.45%)d 2.46( 59.39%) -0.0000 -0.0022 0.4257 -0.2458 0.0059 -0.0047 -0.1154 -0.3144 0.2211 0.0005 -0.0246 0.0360 -0.0159 0.0005 -0.0084 0.0278 -0.0202 0.0910 -0.0328 0.0316 0.0191 -0.3930 0.2008 -0.5243 0.2680 0.1785 -0.0989 93. (0.00044) RY*( 6) C 2 s( 51.29%)p 0.48( 24.61%)d 0.47( 24.09%) -0.0000 0.0122 0.6197 0.3585 -0.0126 0.0023 0.1901 0.4057 -0.1732 -0.0005 -0.0261 0.0686 0.0247 0.0024 0.0161 -0.0940 0.0162 -0.0507 0.0443 0.1963 -0.0513 0.2070 -0.2458 -0.1503 0.0973 0.2416 0.0394 94. (0.00040) RY*( 7) C 2 s( 1.45%)p 0.74( 1.08%)d67.11( 97.47%) -0.0000 0.0022 0.1145 0.0357 -0.0112 -0.0009 0.0347 0.0758 -0.0305 -0.0063 -0.0052 -0.0258 -0.0105 -0.0074 0.0001 -0.0448 -0.0042 -0.0565 0.0696 -0.1031 -0.1001 0.2065 0.2060 -0.2896 -0.3939 -0.3708 -0.6960 95. (0.00021) RY*( 8) C 2 s( 3.30%)p 4.92( 16.24%)d24.36( 80.45%) 0.0000 -0.0010 -0.1002 0.1445 0.0460 0.0016 -0.0127 -0.0068 -0.0338 0.0022 0.0363 0.2206 0.0872 0.0024 0.0393 0.2996 0.1103 0.3887 0.3543 0.4997 0.4303 -0.1462 -0.0167 0.0965 -0.0208 0.0003 -0.2484 96. (0.00015) RY*( 9) C 2 s( 28.66%)p 1.01( 28.92%)d 1.48( 42.42%) -0.0000 0.0106 0.3981 -0.3563 0.0320 -0.0100 0.1813 -0.4428 0.1850 -0.0038 -0.0259 0.1399 0.0509 0.0050 0.0261 0.0282 -0.0399 -0.1500 -0.0438 0.2042 0.1608 0.4084 -0.0527 0.3279 -0.2092 -0.0760 0.0745 97. (0.00011) RY*(10) C 2 s( 22.96%)p 0.35( 8.15%)d 3.00( 68.90%) 0.0000 -0.0188 0.3479 0.2756 -0.1796 0.0070 0.0569 0.0235 0.2622 0.0040 -0.0022 -0.0646 -0.0462 -0.0045 -0.0098 0.0495 -0.0041 0.0514 0.1605 -0.2290 -0.0149 -0.5222 -0.0324 0.2762 -0.3568 -0.3014 0.1991 98. (0.00008) RY*(11) C 2 s( 13.79%)p 1.94( 26.73%)d 4.31( 59.48%) 99. (0.00007) RY*(12) C 2 s( 7.37%)p 3.56( 26.27%)d 9.00( 66.36%) 100. (0.00004) RY*(13) C 2 s( 1.96%)p39.57( 77.52%)d10.48( 20.52%) 101. (0.00003) RY*(14) C 2 s( 29.22%)p 1.30( 38.01%)d 1.12( 32.77%) 102. (0.00001) RY*(15) C 2 s( 11.44%)p 5.86( 67.06%)d 1.88( 21.50%) 103. (0.00000) RY*(16) C 2 s( 0.17%)p91.56( 15.20%)d99.99( 84.63%) 104. (0.00000) RY*(17) C 2 s( 0.12%)p99.99( 80.26%)d99.99( 19.62%) 105. (0.00000) RY*(18) C 2 s( 6.18%)p 0.26( 1.62%)d14.93( 92.21%) 106. (0.00000) RY*(19) C 2 s( 0.07%)p99.99( 97.54%)d32.37( 2.38%) 107. (0.00000) RY*(20) C 2 s( 0.02%)p99.99( 63.53%)d99.99( 36.44%) 108. (0.00000) RY*(21) C 2 s( 0.07%)p 1.49( 0.10%)d99.99( 99.84%) 109. (0.00000) RY*(22) C 2 s( 93.69%)p 0.01( 0.47%)d 0.06( 5.84%) 110. (0.00618) RY*( 1) C 3 s( 0.76%)p99.99( 89.93%)d12.33( 9.32%) -0.0000 0.0199 0.0808 0.0237 0.0086 -0.0155 0.5280 -0.0237 0.0126 0.0233 -0.6659 0.0575 -0.0198 -0.0149 0.4123 -0.0386 0.0093 0.0628 -0.1816 -0.0553 0.1564 -0.0075 -0.0648 0.0453 -0.1462 -0.0179 0.0269 111. (0.00217) RY*( 2) C 3 s( 0.19%)p99.99( 97.52%)d12.39( 2.30%) 0.0000 0.0105 0.0222 0.0259 -0.0241 -0.0336 -0.8042 0.1531 0.1331 -0.0099 -0.3588 0.0333 0.0168 0.0126 0.3910 -0.0450 -0.0292 0.0542 -0.0749 -0.0549 0.0510 -0.0037 0.0458 0.0593 0.0456 -0.0235 -0.0240 112. (0.00092) RY*( 3) C 3 s( 0.48%)p99.99( 70.79%)d60.12( 28.74%) -0.0000 0.0002 0.0647 -0.0203 0.0137 -0.0019 0.0994 0.0681 0.0027 -0.0106 0.4969 0.1541 0.0138 -0.0158 0.6237 0.1817 0.0085 -0.0493 -0.1746 -0.0575 -0.1933 -0.1024 0.0240 0.2299 -0.0799 0.3787 0.0068 113. (0.00080) RY*( 4) C 3 s( 35.90%)p 0.28( 10.00%)d 1.51( 54.10%) -0.0000 0.0027 0.5954 -0.0240 0.0623 -0.0002 -0.0429 0.1528 0.0282 0.0060 0.1478 -0.0457 -0.0414 -0.0035 -0.2103 -0.0600 0.0231 0.2831 -0.2326 -0.3700 0.2071 0.2887 -0.1892 0.2740 -0.1682 -0.0541 0.0389 114. (0.00053) RY*( 5) C 3 s( 5.54%)p 1.42( 7.86%)d15.64( 86.61%) -0.0000 0.0050 0.1976 0.1275 -0.0075 -0.0069 -0.0078 -0.1599 0.0968 0.0068 0.1087 0.0576 -0.0184 0.0054 0.1222 0.0856 0.0756 0.5240 0.1842 0.6567 0.1482 -0.0052 -0.0087 0.0483 -0.1140 -0.1265 -0.2700 115. (0.00040) RY*( 6) C 3 s( 29.35%)p 0.78( 22.86%)d 1.63( 47.80%) -0.0000 0.0076 0.5205 -0.1453 -0.0376 -0.0200 -0.0180 -0.1985 0.3673 0.0082 -0.0992 -0.1257 0.0739 -0.0042 0.0621 0.0829 -0.1078 -0.3550 0.3635 0.1025 -0.2912 0.0747 -0.1959 -0.1979 -0.1147 0.0958 0.1379 116. (0.00020) RY*( 7) C 3 s( 17.65%)p 1.40( 24.74%)d 3.26( 57.60%) -0.0000 0.0093 0.3145 -0.2761 -0.0362 -0.0188 -0.0545 -0.1833 -0.1896 0.0054 -0.0456 0.1087 -0.3252 -0.0010 -0.0415 -0.0291 0.2287 0.1135 -0.2916 0.0014 0.0051 -0.1566 0.1398 -0.4997 0.2978 0.2864 -0.1167 117. (0.00015) RY*( 8) C 3 s( 18.30%)p 2.06( 37.62%)d 2.41( 44.08%) 0.0000 -0.0137 0.0165 0.4163 -0.0958 -0.0105 -0.0730 -0.3501 -0.0386 -0.0128 -0.0993 -0.2240 -0.2997 0.0128 -0.0760 0.2454 0.1748 0.2215 0.0800 -0.2802 -0.2990 -0.3730 0.0463 0.1577 -0.1425 -0.0207 0.1748 118. (0.00012) RY*( 9) C 3 s( 2.30%)p10.93( 25.16%)d31.51( 72.54%) -0.0000 0.0081 0.0295 0.1482 0.0115 0.0059 -0.0339 0.2105 -0.0266 0.0104 -0.2246 0.1658 -0.0698 -0.0027 -0.3251 0.0368 -0.1244 -0.0436 -0.4244 0.4145 -0.5022 0.1320 -0.0043 0.1902 -0.0995 0.2279 0.0629 119. (0.00008) RY*(10) C 3 s( 30.88%)p 1.64( 50.49%)d 0.60( 18.63%) 120. (0.00005) RY*(11) C 3 s( 17.31%)p 2.02( 34.93%)d 2.76( 47.76%) 121. (0.00005) RY*(12) C 3 s( 10.01%)p 0.38( 3.80%)d 8.61( 86.19%) 122. (0.00002) RY*(13) C 3 s( 4.75%)p15.68( 74.55%)d 4.35( 20.70%) 123. (0.00001) RY*(14) C 3 s( 2.77%)p28.11( 77.79%)d 7.03( 19.45%) 124. (0.00001) RY*(15) C 3 s( 16.90%)p 2.83( 47.83%)d 2.09( 35.27%) 125. (0.00000) RY*(16) C 3 s( 2.85%)p31.30( 89.34%)d 2.73( 7.80%) 126. (0.00001) RY*(17) C 3 s( 0.83%)p99.99( 86.25%)d15.61( 12.92%) 127. (0.00001) RY*(18) C 3 s( 2.99%)p 3.36( 10.03%)d29.11( 86.98%) 128. (0.00000) RY*(19) C 3 s( 94.07%)p 0.03( 3.02%)d 0.03( 2.91%) 129. (0.00001) RY*(20) C 3 s( 5.81%)p 3.84( 22.28%)d12.38( 71.91%) 130. (0.00001) RY*(21) C 3 s( 0.23%)p40.95( 9.40%)d99.99( 90.37%) 131. (0.00000) RY*(22) C 3 s( 0.29%)p13.55( 3.96%)d99.99( 95.75%) 132. (0.00589) RY*( 1) C 4 s( 0.33%)p99.99( 88.54%)d33.59( 11.13%) -0.0000 0.0195 0.0501 0.0203 0.0026 0.0134 -0.5887 0.0269 0.0060 0.0189 -0.5488 0.0496 -0.0291 -0.0145 0.4795 -0.0502 0.0201 -0.1277 0.2221 0.0568 -0.1449 0.0001 -0.0513 0.0694 -0.0799 -0.0606 0.0627 133. (0.00233) RY*( 2) C 4 s( 0.78%)p99.99( 97.39%)d 2.36( 1.84%) 0.0000 0.0118 0.0848 -0.0075 -0.0200 0.0339 0.7616 -0.1208 -0.1488 -0.0203 -0.5080 0.0588 0.0418 0.0062 0.3028 -0.0222 -0.0072 -0.0367 0.0385 0.0613 -0.0648 -0.0287 0.0375 -0.0128 0.0590 -0.0402 0.0081 134. (0.00091) RY*( 3) C 4 s( 0.96%)p78.14( 74.77%)d25.37( 24.27%) -0.0000 -0.0002 0.0970 -0.0123 0.0012 0.0041 -0.0746 -0.0097 -0.0462 0.0108 -0.4640 -0.1745 -0.0266 0.0112 -0.6832 -0.1580 -0.0391 0.0530 -0.0785 0.0854 -0.1453 0.1820 -0.0309 -0.1202 -0.0313 -0.3877 0.0743 135. (0.00088) RY*( 4) C 4 s( 52.13%)p 0.14( 7.29%)d 0.78( 40.57%) -0.0000 0.0029 0.7202 0.0043 0.0509 0.0099 0.0642 0.0411 -0.0844 0.0063 0.2242 0.0319 -0.0481 -0.0041 -0.0723 0.0073 0.0316 -0.4240 0.2406 0.2072 -0.0334 0.1974 -0.1553 0.2298 -0.0887 0.0131 0.0085 136. (0.00048) RY*( 5) C 4 s( 0.36%)p78.79( 28.05%)d99.99( 71.60%) -0.0000 -0.0025 0.0403 -0.0397 -0.0189 0.0052 0.0407 0.1068 -0.0839 0.0049 0.1265 -0.3579 0.1164 0.0090 0.2071 -0.2199 0.1066 -0.3350 -0.2739 -0.5444 -0.2634 0.1128 0.0909 -0.1773 -0.2643 -0.1801 -0.0915 137. (0.00039) RY*( 6) C 4 s( 6.79%)p 6.27( 42.52%)d 7.47( 50.69%) 0.0000 -0.0036 0.1819 0.1830 -0.0358 0.0115 -0.0225 0.4206 -0.3395 -0.0022 -0.1157 -0.1696 0.1770 -0.0049 0.0627 0.2077 -0.1090 0.3003 -0.2879 -0.0502 0.3753 -0.0894 -0.1261 0.2815 -0.2732 -0.0369 0.1065 138. (0.00020) RY*( 7) C 4 s( 25.35%)p 0.70( 17.64%)d 2.25( 57.02%) -0.0000 0.0015 0.4436 0.2345 0.0416 0.0138 -0.0694 -0.0997 0.0991 0.0120 -0.1595 0.0516 -0.2061 0.0012 -0.0794 -0.2723 0.0214 0.1220 0.0368 -0.3919 0.3405 -0.2895 0.0780 -0.3112 0.1377 0.2547 -0.1177 139. (0.00018) RY*( 8) C 4 s( 8.35%)p 5.00( 41.73%)d 5.98( 49.91%) 0.0000 0.0066 0.2412 -0.0593 -0.1475 0.0154 0.0239 0.2750 0.0746 -0.0034 0.1245 -0.1841 -0.3429 -0.0098 0.2031 0.1392 0.3281 0.3332 -0.1247 0.3093 -0.2638 -0.0537 -0.0184 -0.4150 0.0730 -0.0857 0.1386 140. (0.00012) RY*( 9) C 4 s( 34.69%)p 0.37( 12.88%)d 1.51( 52.43%) 0.0000 -0.0192 -0.2339 0.5332 -0.0866 -0.0018 0.0758 0.1441 0.1474 -0.0187 0.0360 -0.1342 -0.2359 0.0126 -0.0142 -0.0088 0.0693 -0.4557 0.0217 0.1837 0.1968 -0.3515 0.0528 0.0412 0.0465 -0.3259 0.0856 141. (0.00006) RY*(10) C 4 s( 15.14%)p 1.55( 23.47%)d 4.06( 61.40%) 142. (0.00006) RY*(11) C 4 s( 5.78%)p12.72( 73.53%)d 3.58( 20.69%) 143. (0.00004) RY*(12) C 4 s( 11.13%)p 1.70( 18.87%)d 6.29( 70.00%) 144. (0.00003) RY*(13) C 4 s( 3.33%)p20.60( 68.55%)d 8.45( 28.12%) 145. (0.00001) RY*(14) C 4 s( 8.67%)p 8.69( 75.38%)d 1.84( 15.95%) 146. (0.00002) RY*(15) C 4 s( 1.19%)p44.80( 53.41%)d38.09( 45.40%) 147. (0.00001) RY*(16) C 4 s( 26.42%)p 1.23( 32.53%)d 1.55( 41.05%) 148. (0.00001) RY*(17) C 4 s( 0.96%)p23.61( 22.69%)d79.46( 76.35%) 149. (0.00001) RY*(18) C 4 s( 1.52%)p 3.07( 4.68%)d61.60( 93.80%) 150. (0.00001) RY*(19) C 4 s( 1.19%)p30.49( 36.43%)d52.21( 62.37%) 151. (0.00000) RY*(20) C 4 s( 89.23%)p 0.11( 9.54%)d 0.01( 1.23%) 152. (0.00000) RY*(21) C 4 s( 5.40%)p12.83( 69.29%)d 4.69( 25.31%) 153. (0.00000) RY*(22) C 4 s( 0.45%)p 2.19( 0.99%)d99.99( 98.56%) 154. (0.00566) RY*( 1) C 5 s( 0.32%)p99.99( 93.92%)d17.83( 5.76%) -0.0000 -0.0228 0.0513 -0.0075 0.0043 -0.0079 0.7141 0.0179 0.0220 0.0001 -0.5592 0.0250 -0.0068 -0.0084 0.3390 0.0029 0.0003 -0.0231 0.0785 0.1167 -0.0883 -0.0259 0.0693 -0.0403 0.1483 0.0186 -0.0078 155. (0.00462) RY*( 2) C 5 s( 1.95%)p46.13( 90.12%)d 4.06( 7.93%) -0.0000 -0.0254 0.1374 0.0010 0.0049 0.0038 0.6053 0.0097 -0.0051 0.0051 0.4813 -0.0222 -0.0351 -0.0059 -0.5481 0.0172 0.0246 0.0737 -0.0741 -0.0025 0.0915 0.0598 0.1772 -0.0827 0.1036 0.0686 -0.0523 156. (0.00187) RY*( 3) C 5 s( 7.14%)p 3.00( 21.44%)d10.00( 71.41%) 0.0000 0.0127 -0.0128 0.2666 -0.0019 0.0028 -0.0575 -0.1342 0.0355 0.0116 -0.1443 -0.1532 0.0592 0.0180 -0.0242 -0.3739 -0.0569 -0.3937 0.0459 -0.4364 0.2049 0.3395 0.3152 -0.1279 0.0775 0.2947 0.0284 157. (0.00105) RY*( 4) C 5 s( 9.40%)p 8.16( 76.73%)d 1.48( 13.87%) 0.0000 0.0117 0.3041 0.0001 -0.0368 -0.0144 0.0494 0.0351 0.1785 -0.0026 0.5342 0.0454 0.0080 -0.0035 0.6624 -0.0650 0.0319 0.0682 -0.1095 -0.1244 -0.2335 0.0634 0.1836 0.0018 0.0701 0.0715 0.0659 158. (0.00085) RY*( 5) C 5 s( 33.70%)p 0.34( 11.31%)d 1.63( 54.99%) -0.0000 -0.0013 0.5791 0.0274 0.0284 -0.0099 -0.0405 0.0746 -0.1266 0.0067 -0.1145 0.0564 -0.1204 0.0058 -0.1692 -0.1538 0.0817 0.1260 0.4334 -0.2529 -0.2605 -0.1789 -0.2115 -0.2285 -0.2219 0.1313 0.1378 159. (0.00065) RY*( 6) C 5 s( 16.87%)p 1.05( 17.71%)d 3.88( 65.43%) 0.0000 0.0111 0.4090 0.0357 -0.0006 -0.0127 -0.0801 0.0295 -0.0230 -0.0049 -0.1372 -0.0401 0.2926 0.0074 0.0523 0.1294 -0.2085 0.1400 -0.3778 0.2854 0.4111 0.0126 0.1128 -0.3485 -0.2865 0.1298 0.0908 160. (0.00048) RY*( 7) C 5 s( 0.98%)p 5.26( 5.15%)d95.88( 93.87%) 0.0000 0.0077 0.0952 -0.0184 -0.0183 -0.0034 -0.1074 -0.0120 0.0660 -0.0066 -0.1092 -0.0995 0.0004 -0.0019 -0.0806 0.0839 -0.0068 0.2429 0.0046 -0.1310 -0.0559 0.3524 0.0810 -0.3138 0.4006 -0.6151 0.3022 161. (0.00040) RY*( 8) C 5 s( 4.89%)p 4.17( 20.38%)d15.29( 74.73%) 0.0000 0.0159 0.2048 0.0793 0.0196 -0.0059 -0.2411 0.0195 0.1299 -0.0017 -0.1845 0.2608 -0.0232 0.0054 -0.1503 -0.0399 -0.0395 0.3924 0.1330 0.2167 -0.0872 0.1154 0.4336 0.3016 0.3014 0.2298 -0.2918 162. (0.00034) RY*( 9) C 5 s( 22.56%)p 0.59( 13.30%)d 2.84( 64.14%) -0.0000 -0.0109 0.3961 -0.2542 -0.0632 -0.0034 -0.0228 0.0585 -0.0116 -0.0006 -0.1207 -0.1486 0.1750 0.0068 -0.0823 0.1358 -0.1907 -0.2442 -0.2977 -0.3786 -0.0367 -0.1599 -0.1282 0.2927 0.2262 -0.1621 -0.3786 163. (0.00012) RY*(10) C 5 s( 22.23%)p 0.94( 20.81%)d 2.56( 56.96%) -0.0000 -0.0016 0.3657 0.2835 -0.0904 0.0018 -0.0200 -0.3561 -0.2022 0.0069 0.0877 -0.0975 -0.1142 -0.0048 0.0287 -0.0404 0.0851 -0.3049 0.1133 0.4094 0.1775 0.0225 -0.1538 0.3533 0.2125 -0.1285 0.2323 164. (0.00010) RY*(11) C 5 s( 9.71%)p 5.46( 53.04%)d 3.84( 37.25%) 165. (0.00008) RY*(12) C 5 s( 0.85%)p38.02( 32.27%)d78.79( 66.88%) 166. (0.00007) RY*(13) C 5 s( 19.96%)p 1.98( 39.46%)d 2.03( 40.57%) 167. (0.00003) RY*(14) C 5 s( 1.69%)p52.44( 88.64%)d 5.72( 9.67%) 168. (0.00003) RY*(15) C 5 s( 44.91%)p 0.55( 24.63%)d 0.68( 30.47%) 169. (0.00003) RY*(16) C 5 s( 6.19%)p10.99( 68.08%)d 4.15( 25.73%) 170. (0.00003) RY*(17) C 5 s( 2.75%)p13.35( 36.77%)d21.96( 60.48%) 171. (0.00000) RY*(18) C 5 s( 5.05%)p 2.06( 10.37%)d16.76( 84.58%) 172. (0.00000) RY*(19) C 5 s( 87.04%)p 0.07( 6.45%)d 0.07( 6.51%) 173. (0.00000) RY*(20) C 5 s( 1.11%)p87.09( 97.05%)d 1.65( 1.84%) 174. (0.00000) RY*(21) C 5 s( 0.15%)p99.99( 19.70%)d99.99( 80.15%) 175. (0.00000) RY*(22) C 5 s( 0.76%)p68.92( 52.70%)d60.85( 46.53%) 176. (0.00520) RY*( 1) C 6 s( 0.31%)p99.99( 88.17%)d36.78( 11.52%) 0.0000 -0.0205 0.0410 -0.0314 0.0066 -0.0175 0.3490 -0.0232 0.0129 0.0149 -0.7033 0.1447 -0.0188 -0.0065 0.4846 -0.0863 0.0169 -0.0818 0.2067 0.0945 -0.1754 0.0049 0.0553 -0.0692 0.1297 0.0269 -0.0263 177. (0.00199) RY*( 2) C 6 s( 0.62%)p99.99( 96.91%)d 3.96( 2.47%) 0.0000 0.0060 0.0586 -0.0476 -0.0221 0.0181 0.6835 0.0256 -0.1637 0.0009 0.5502 0.1214 -0.0158 -0.0228 0.3238 0.1957 0.1132 -0.0164 0.0163 -0.0696 0.0168 0.0538 0.0062 0.0373 -0.0139 -0.1197 0.0124 178. (0.00179) RY*( 3) C 6 s( 6.75%)p13.35( 90.07%)d 0.47( 3.18%) -0.0000 -0.0073 0.2545 -0.0476 -0.0187 -0.0289 -0.5677 0.1562 0.1328 -0.0135 0.2232 0.1506 0.0456 -0.0003 0.6716 0.0989 0.0005 -0.0672 0.0278 -0.0267 0.0333 0.0192 -0.0111 -0.1238 -0.0070 -0.0899 0.0279 179. (0.00075) RY*( 4) C 6 s( 48.39%)p 0.20( 9.71%)d 0.87( 41.90%) 0.0000 -0.0035 0.6909 0.0733 -0.0343 -0.0068 0.0522 -0.0159 0.0212 0.0063 0.1171 -0.0810 -0.0719 -0.0095 -0.2334 -0.0660 0.0962 -0.3902 0.1021 0.1866 -0.2778 -0.2516 0.1591 -0.1240 0.1096 0.1658 0.0283 180. (0.00054) RY*( 5) C 6 s( 1.41%)p21.84( 30.71%)d48.26( 67.88%) -0.0000 -0.0002 0.1126 0.0285 0.0239 -0.0013 -0.0042 -0.0200 0.0481 0.0048 -0.0611 0.1535 -0.1227 0.0035 -0.1746 0.4626 -0.1323 0.2628 0.2887 0.4687 0.3049 -0.0747 0.0754 -0.1892 0.1134 -0.3521 -0.1729 181. (0.00038) RY*( 6) C 6 s( 15.65%)p 2.61( 40.91%)d 2.78( 43.44%) -0.0000 0.0019 0.3146 -0.2380 0.0294 -0.0129 0.0904 -0.5126 0.2790 0.0066 -0.0783 -0.1456 0.0747 -0.0040 0.0914 0.1230 -0.0609 0.2596 -0.4427 -0.1811 0.2296 0.0060 0.1516 -0.0244 0.1497 0.1551 -0.1247 182. (0.00026) RY*( 7) C 6 s( 15.64%)p 1.05( 16.43%)d 4.34( 67.93%) -0.0000 -0.0060 0.3946 -0.0239 -0.0084 -0.0120 -0.0230 0.1487 -0.1005 0.0024 -0.1497 0.2875 -0.1209 -0.0117 -0.0468 0.0791 0.0565 0.2576 -0.0244 0.0250 0.0258 0.0738 -0.1196 0.6455 -0.3923 0.1367 -0.0448 183. (0.00018) RY*( 8) C 6 s( 11.01%)p 3.41( 37.50%)d 4.68( 51.48%) -0.0000 -0.0026 0.2409 0.2186 0.0655 -0.0084 -0.0401 -0.4016 -0.1117 0.0120 -0.0445 -0.0207 -0.2926 0.0081 -0.0331 -0.2959 0.1506 -0.0292 0.1797 -0.2352 0.1845 0.3126 -0.2194 -0.0746 -0.0435 -0.4403 0.2126 184. (0.00010) RY*( 9) C 6 s( 43.01%)p 0.46( 19.82%)d 0.86( 37.17%) 0.0000 -0.0104 0.1120 0.6226 -0.1727 0.0032 0.0522 0.0569 -0.0303 0.0166 0.0520 0.0581 0.2793 -0.0097 0.0642 -0.2472 -0.2039 0.4397 0.0432 -0.1985 -0.0495 -0.3046 0.1377 -0.0029 0.1070 -0.0672 -0.0831 185. (0.00008) RY*(10) C 6 s( 8.03%)p 2.05( 16.43%)d 9.41( 75.55%) 186. (0.00007) RY*(11) C 6 s( 8.03%)p 5.77( 46.34%)d 5.68( 45.62%) 187. (0.00006) RY*(12) C 6 s( 0.98%)p48.05( 46.87%)d53.46( 52.15%) 188. (0.00002) RY*(13) C 6 s( 9.09%)p 1.25( 11.40%)d 8.75( 79.52%) 189. (0.00002) RY*(14) C 6 s( 19.48%)p 2.69( 52.41%)d 1.44( 28.11%) 190. (0.00003) RY*(15) C 6 s( 12.89%)p 5.65( 72.79%)d 1.11( 14.33%) 191. (0.00002) RY*(16) C 6 s( 3.60%)p 2.17( 7.80%)d24.63( 88.60%) 192. (0.00002) RY*(17) C 6 s( 15.91%)p 2.57( 40.92%)d 2.71( 43.17%) 193. (0.00000) RY*(18) C 6 s( 0.07%)p45.39( 3.04%)d99.99( 96.89%) 194. (0.00000) RY*(19) C 6 s( 0.16%)p99.99( 96.71%)d19.23( 3.13%) 195. (0.00000) RY*(20) C 6 s( 73.74%)p 0.28( 20.75%)d 0.07( 5.51%) 196. (0.00001) RY*(21) C 6 s( 5.16%)p10.37( 53.48%)d 8.02( 41.37%) 197. (0.00000) RY*(22) C 6 s( 0.22%)p 4.59( 1.00%)d99.99( 98.78%) 198. (0.00613) RY*( 1) C 7 s( 0.48%)p99.99( 89.86%)d19.93( 9.66%) -0.0000 0.0210 0.0625 0.0219 0.0044 -0.0189 0.5437 -0.0152 0.0118 -0.0190 0.5755 -0.0566 0.0096 0.0164 -0.5147 0.0459 -0.0074 -0.0743 0.2210 0.0471 -0.1457 -0.0037 -0.0625 0.0412 -0.0871 -0.0339 0.0664 199. (0.00219) RY*( 2) C 7 s( 0.46%)p99.99( 98.07%)d 3.18( 1.46%) 0.0000 0.0084 0.0602 0.0255 -0.0164 -0.0349 -0.7888 0.1213 0.1387 0.0183 0.5001 -0.0684 -0.0373 -0.0090 -0.2565 0.0302 0.0091 -0.0362 0.0192 0.0292 -0.0243 -0.0260 0.0553 -0.0034 0.0843 -0.0111 -0.0235 200. (0.00084) RY*( 3) C 7 s( 1.37%)p56.83( 78.00%)d15.03( 20.63%) -0.0000 -0.0021 0.0953 -0.0668 0.0134 0.0046 -0.1173 0.0928 -0.0285 0.0078 -0.5480 -0.1088 -0.0490 0.0112 -0.6360 -0.1813 -0.0690 -0.3058 0.1195 -0.1222 -0.0419 -0.0047 0.0170 0.1817 -0.0789 0.1906 -0.0767 201. (0.00081) RY*( 4) C 7 s( 28.28%)p 0.56( 15.80%)d 1.98( 55.92%) -0.0000 0.0001 0.5227 -0.0907 0.0375 0.0008 -0.0373 0.2121 0.0158 -0.0045 -0.0158 0.0568 0.0391 0.0009 0.3228 -0.0006 -0.0458 -0.4294 0.2239 0.2401 -0.2824 0.2619 -0.1108 0.1499 -0.1271 -0.2509 0.0697 202. (0.00055) RY*( 5) C 7 s( 10.26%)p 0.89( 9.15%)d 7.85( 80.59%) 0.0000 0.0058 0.2896 0.1367 0.0026 -0.0103 -0.0192 -0.1949 0.1650 -0.0071 -0.0525 0.0213 0.0910 -0.0038 -0.0177 -0.0795 0.0874 0.2642 0.2342 0.5133 0.3935 -0.0803 -0.2189 0.2672 0.1117 0.3370 0.1051 203. (0.00040) RY*( 6) C 7 s( 36.15%)p 0.37( 13.36%)d 1.40( 50.49%) 0.0000 0.0127 0.5960 -0.0766 0.0148 -0.0230 0.0224 -0.2441 0.2454 -0.0054 0.0299 0.0123 -0.0674 0.0125 -0.0729 -0.0068 -0.0406 0.1524 -0.3623 -0.3322 0.0719 0.1334 -0.1742 -0.3239 -0.2448 0.1220 -0.0836 204. (0.00026) RY*( 7) C 7 s( 12.72%)p 2.49( 31.72%)d 4.37( 55.55%) -0.0000 -0.0072 -0.1967 0.2941 -0.0443 0.0133 0.0118 0.1183 0.2744 0.0027 0.0386 0.1729 -0.3376 -0.0031 -0.0050 -0.1764 0.2261 -0.0020 -0.1910 -0.1428 0.1922 0.1962 -0.1572 0.4569 -0.3502 -0.2363 0.1062 205. (0.00015) RY*( 8) C 7 s( 8.20%)p 5.46( 44.76%)d 5.73( 47.04%) 0.0000 -0.0164 0.0157 0.2791 -0.0603 -0.0092 -0.0539 -0.4916 0.0190 0.0167 0.0293 0.2614 0.2768 -0.0098 -0.0152 -0.1619 -0.1731 -0.4193 -0.1116 0.0492 0.0997 -0.4107 0.1435 -0.0255 -0.1348 -0.2436 0.0489 206. (0.00009) RY*( 9) C 7 s( 8.33%)p 1.88( 15.62%)d 9.13( 76.05%) 207. (0.00008) RY*(10) C 7 s( 57.30%)p 0.58( 33.38%)d 0.16( 9.32%) 208. (0.00007) RY*(11) C 7 s( 7.24%)p 3.91( 28.29%)d 8.91( 64.47%) 209. (0.00005) RY*(12) C 7 s( 8.85%)p 1.38( 12.17%)d 8.93( 78.98%) 210. (0.00002) RY*(13) C 7 s( 7.21%)p 8.62( 62.18%)d 4.24( 30.61%) 211. (0.00001) RY*(14) C 7 s( 2.81%)p 3.30( 9.29%)d31.24( 87.89%) 212. (0.00001) RY*(15) C 7 s( 1.36%)p57.50( 78.41%)d14.83( 20.22%) 213. (0.00001) RY*(16) C 7 s( 8.60%)p 8.16( 70.18%)d 2.47( 21.22%) 214. (0.00000) RY*(17) C 7 s( 91.20%)p 0.05( 4.86%)d 0.04( 3.94%) 215. (0.00000) RY*(18) C 7 s( 0.30%)p42.20( 12.63%)d99.99( 87.07%) 216. (0.00001) RY*(19) C 7 s( 3.79%)p23.76( 89.95%)d 1.65( 6.26%) 217. (0.00001) RY*(20) C 7 s( 1.47%)p62.72( 92.26%)d 4.26( 6.27%) 218. (0.00000) RY*(21) C 7 s( 3.48%)p 2.57( 8.92%)d25.21( 87.61%) 219. (0.00000) RY*(22) C 7 s( 0.27%)p 4.73( 1.28%)d99.99( 98.44%) 220. (0.00075) RY*( 1) H 8 s( 99.97%)p 0.00( 0.03%) -0.0015 0.9999 0.0020 -0.0085 0.0042 -0.0131 221. (0.00020) RY*( 2) H 8 s( 0.02%)p99.99( 99.98%) 0.0002 -0.0089 0.0121 -0.1122 -0.5938 -0.7966 222. (0.00015) RY*( 3) H 8 s( 87.09%)p 0.15( 12.91%) 0.0067 -0.0038 0.9332 0.1922 0.2371 -0.1896 223. (0.00004) RY*( 4) H 8 s( 8.82%)p10.34( 91.18%) 224. (0.00004) RY*( 5) H 8 s( 4.14%)p23.16( 95.86%) 225. (0.00081) RY*( 1) H 9 s( 98.90%)p 0.01( 1.10%) -0.0018 0.9945 0.0005 0.0936 0.0406 0.0239 226. (0.00026) RY*( 2) H 9 s( 3.31%)p29.20( 96.69%) 0.0001 0.0485 0.1754 -0.0647 -0.5727 -0.7967 227. (0.00014) RY*( 3) H 9 s( 88.17%)p 0.13( 11.83%) 0.0046 -0.0179 0.9388 0.0493 0.3378 -0.0413 228. (0.00005) RY*( 4) H 9 s( 8.78%)p10.39( 91.22%) 229. (0.00004) RY*( 5) H 9 s( 0.88%)p99.99( 99.12%) 230. (0.00498) RY*( 1) N 10 s( 12.47%)p 6.77( 84.37%)d 0.25( 3.16%) -0.0000 -0.0058 0.3447 -0.0765 -0.0016 0.0026 0.2916 0.0234 -0.0159 0.0161 -0.2105 0.1681 -0.0131 0.0240 -0.7737 0.2928 -0.0021 0.0900 -0.0589 0.0749 0.0489 -0.0186 0.0013 0.0282 0.0075 -0.0539 -0.0891 231. (0.00277) RY*( 2) N 10 s( 0.33%)p99.99( 95.19%)d13.74( 4.48%) -0.0000 -0.0041 0.0171 0.0544 0.0007 -0.0031 -0.1157 0.0620 0.0238 0.0167 0.8651 0.1261 -0.0296 -0.0081 -0.3302 -0.2407 0.0394 0.0308 -0.1447 -0.0482 0.1056 0.0191 -0.0110 -0.0835 0.0172 0.0017 0.0413 232. (0.00173) RY*( 3) N 10 s( 3.61%)p24.06( 86.91%)d 2.62( 9.47%) -0.0000 -0.0116 0.1433 0.1243 -0.0048 0.0113 0.6512 0.1784 0.0406 -0.0090 0.2494 -0.5494 0.0501 0.0049 0.1606 0.1349 -0.0289 -0.1849 -0.0388 0.0220 0.0722 -0.0934 0.1054 0.1252 0.1319 -0.0159 0.0133 233. (0.00098) RY*( 4) N 10 s( 6.59%)p11.68( 76.91%)d 2.51( 16.50%) 0.0000 -0.0104 0.2458 0.0706 -0.0181 -0.0149 0.1584 -0.7553 -0.0880 -0.0072 0.1531 0.2874 0.0205 -0.0101 0.2158 0.1109 0.0122 -0.0572 -0.0864 -0.1140 0.0113 0.0202 0.0464 0.3400 0.0025 -0.1516 -0.0028 234. (0.00078) RY*( 5) N 10 s( 3.83%)p23.57( 90.31%)d 1.53( 5.86%) 0.0000 0.0089 0.1848 0.0639 0.0005 -0.0130 -0.5277 -0.3351 -0.0498 -0.0010 -0.0049 -0.6634 0.0359 0.0076 -0.2321 0.1174 -0.0245 -0.1105 0.0055 0.1233 0.0594 0.1363 -0.0141 0.0484 0.0655 0.0463 -0.0037 235. (0.00047) RY*( 6) N 10 s( 4.25%)p12.97( 55.16%)d 9.54( 40.58%) -0.0000 0.0209 0.1035 0.1756 0.0239 -0.0029 0.2238 -0.2041 0.0125 0.0144 -0.2222 -0.1306 0.0526 0.0153 -0.1154 -0.6109 -0.0597 0.1270 -0.1623 -0.3633 -0.1027 0.2385 0.0698 -0.2501 0.1421 0.2144 -0.1743 236. (0.00027) RY*( 7) N 10 s( 45.75%)p 0.54( 24.49%)d 0.65( 29.76%) 0.0000 0.0064 0.6517 0.1799 0.0218 -0.0033 -0.1753 0.3106 0.1007 -0.0118 0.0006 0.1574 0.0251 0.0080 0.2675 -0.0271 -0.0978 0.2927 0.1194 0.0963 0.1876 0.2191 -0.0094 0.1684 0.2080 0.1734 0.0586 237. (0.00023) RY*( 8) N 10 s( 9.23%)p 1.24( 11.42%)d 8.60( 79.35%) -0.0000 0.0064 0.2890 -0.0928 0.0092 0.0265 0.0568 -0.2020 0.1012 -0.0044 0.0711 0.1279 -0.0591 0.0038 0.1461 0.1126 0.0172 -0.3145 0.0687 0.2983 -0.0782 -0.1661 -0.0329 -0.6861 0.0359 0.3058 -0.0247 238. (0.00018) RY*( 9) N 10 s( 12.25%)p 1.16( 14.26%)d 6.00( 73.49%) 0.0000 0.0011 0.2416 0.2527 -0.0147 -0.0242 -0.1685 0.2599 0.1683 -0.0040 -0.0641 0.1008 0.0183 0.0060 0.0056 0.0543 0.0109 -0.6100 -0.2541 -0.3160 -0.2523 0.1247 -0.0895 0.0276 -0.2226 -0.2353 -0.0740 239. (0.00011) RY*(10) N 10 s( 3.80%)p 6.63( 25.19%)d18.70( 71.02%) 0.0000 -0.0173 0.1866 0.0421 -0.0328 -0.0066 -0.1372 0.0054 0.0901 -0.0207 -0.1403 -0.0095 -0.1460 0.0023 -0.0770 -0.3945 0.1474 -0.1449 0.1237 -0.0325 0.1691 -0.7401 0.2347 0.1690 0.0676 -0.0856 0.0307 240. (0.00009) RY*(11) N 10 s( 5.05%)p 2.89( 14.56%)d15.94( 80.40%) 241. (0.00007) RY*(12) N 10 s( 23.56%)p 0.62( 14.72%)d 2.62( 61.72%) 242. (0.00003) RY*(13) N 10 s( 14.51%)p 4.43( 64.34%)d 1.46( 21.15%) 243. (0.00004) RY*(14) N 10 s( 15.11%)p 4.80( 72.46%)d 0.82( 12.43%) 244. (0.00002) RY*(15) N 10 s( 27.09%)p 1.29( 35.02%)d 1.40( 37.90%) 245. (0.00001) RY*(16) N 10 s( 1.55%)p 2.81( 4.37%)d60.60( 94.08%) 246. (0.00002) RY*(17) N 10 s( 0.36%)p36.53( 13.24%)d99.99( 86.40%) 247. (0.00000) RY*(18) N 10 s( 1.36%)p 7.46( 10.14%)d65.10( 88.50%) 248. (0.00000) RY*(19) N 10 s( 1.23%)p74.11( 91.24%)d 6.12( 7.53%) 249. (0.00000) RY*(20) N 10 s( 9.17%)p 1.38( 12.67%)d 8.52( 78.16%) 250. (0.00000) RY*(21) N 10 s( 98.60%)p 0.01( 0.85%)d 0.01( 0.54%) 251. (0.00000) RY*(22) N 10 s( 0.44%)p 5.89( 2.61%)d99.99( 96.95%) 252. (0.00537) RY*( 1) C 11 s( 0.33%)p99.99( 96.95%)d 8.13( 2.72%) 0.0000 -0.0040 -0.0376 0.0426 0.0099 0.0077 -0.2233 0.0291 0.0117 0.0210 -0.8689 -0.0291 -0.0234 0.0094 -0.4016 -0.0135 -0.0130 -0.0271 0.0657 -0.0033 0.0102 0.0059 -0.0692 0.0638 -0.0399 0.0784 -0.0733 253. (0.00346) RY*( 2) C 11 s( 21.75%)p 3.21( 69.73%)d 0.39( 8.52%) 0.0000 -0.0099 0.4662 0.0006 0.0033 0.0044 -0.7770 -0.0107 0.0134 0.0108 0.0524 0.0783 -0.0216 -0.0297 0.2412 0.1446 0.0617 -0.1236 0.0074 0.0369 -0.0666 -0.0467 -0.0658 0.0555 -0.0707 -0.2025 0.0918 254. (0.00184) RY*( 3) C 11 s( 14.40%)p 4.23( 60.98%)d 1.71( 24.63%) 0.0000 0.0052 0.3293 -0.1884 -0.0038 0.0077 0.4558 -0.1808 -0.0137 -0.0067 -0.2768 0.3668 0.0018 -0.0174 0.1469 0.3576 0.0898 -0.1383 0.1694 -0.0909 -0.0100 -0.0830 0.0013 -0.2074 -0.0078 -0.3357 0.1655 255. (0.00124) RY*( 4) C 11 s( 31.14%)p 2.12( 66.04%)d 0.09( 2.82%) 0.0000 -0.0100 0.5553 0.0540 0.0047 -0.0142 0.1283 0.0205 0.0605 0.0276 0.2966 -0.0197 -0.1072 -0.0320 -0.7287 -0.0182 0.0819 0.0055 -0.0465 0.0588 0.0381 -0.0227 -0.0366 0.0238 0.0059 -0.0258 -0.1341 256. (0.00078) RY*( 5) C 11 s( 16.65%)p 1.91( 31.84%)d 3.09( 51.51%) 0.0000 0.0037 0.3636 0.1844 -0.0178 0.0018 0.2026 -0.1660 -0.0369 0.0165 -0.1291 -0.1210 0.0543 -0.0094 0.2823 -0.3651 0.0291 0.1537 0.3115 0.4888 -0.0089 -0.1287 -0.1348 0.1846 -0.0587 0.2687 0.1050 257. (0.00056) RY*( 6) C 11 s( 13.84%)p 3.39( 46.87%)d 2.84( 39.29%) 0.0000 -0.0028 0.3440 0.1367 -0.0376 0.0243 0.1029 0.4594 -0.1167 -0.0060 -0.0834 -0.3233 0.2306 0.0086 0.1707 0.0410 -0.1929 0.2556 0.1515 -0.5158 0.0994 0.1356 -0.0402 -0.0369 0.0732 0.0162 -0.0420 258. (0.00036) RY*( 7) C 11 s( 3.99%)p 7.31( 29.15%)d16.76( 66.86%) 0.0000 -0.0075 -0.0063 0.1924 -0.0528 0.0178 0.1112 0.1299 0.1586 0.0009 -0.0486 0.1757 0.0016 -0.0101 0.0797 -0.4404 0.0564 -0.2592 -0.0694 -0.2084 -0.3325 -0.1639 -0.0817 0.3732 0.2956 -0.3802 -0.1946 259. (0.00027) RY*( 8) C 11 s( 0.47%)p39.16( 18.21%)d99.99( 81.32%) -0.0000 -0.0028 0.0099 0.0501 -0.0451 -0.0083 -0.1413 -0.0154 0.1994 -0.0090 -0.0276 0.1932 0.2032 0.0019 0.0190 -0.2053 0.0139 0.1612 0.2095 0.1945 0.3878 0.0897 0.4262 -0.3188 0.3583 -0.1927 -0.3137 260. (0.00023) RY*( 9) C 11 s( 10.96%)p 3.51( 38.49%)d 4.61( 50.55%) -0.0000 0.0023 0.0910 0.3098 0.0730 -0.0028 0.1028 -0.1857 -0.3186 0.0006 -0.0905 -0.4242 0.0979 0.0021 0.0998 0.0249 0.1733 -0.4266 -0.2645 0.1224 -0.0489 0.2623 0.2326 -0.1670 -0.0981 -0.1623 -0.2222 261. (0.00018) RY*(10) C 11 s( 8.37%)p 5.79( 48.50%)d 5.15( 43.12%) -0.0000 -0.0028 0.1664 0.2354 -0.0243 -0.0021 -0.0077 0.0671 -0.3461 0.0075 -0.0428 0.4874 -0.2493 0.0080 0.0663 -0.0637 -0.2249 -0.1390 -0.2697 -0.0709 0.0268 0.1158 0.1549 -0.0686 0.2740 0.4566 0.0881 262. (0.00011) RY*(11) C 11 s( 3.71%)p14.24( 52.88%)d11.69( 43.41%) 0.0000 0.0003 0.0262 0.1614 -0.1019 0.0034 0.0422 -0.2115 0.3268 0.0078 0.0056 -0.1108 0.0134 0.0013 0.0296 0.5399 -0.2655 0.0267 0.1001 0.0939 -0.2327 0.1721 0.2250 0.3987 0.2838 0.1406 -0.1445 263. (0.00007) RY*(12) C 11 s( 2.01%)p34.36( 69.15%)d14.33( 28.84%) 264. (0.00004) RY*(13) C 11 s( 3.22%)p15.62( 50.28%)d14.45( 46.51%) 265. (0.00005) RY*(14) C 11 s( 2.77%)p 7.34( 20.32%)d27.76( 76.91%) 266. (0.00002) RY*(15) C 11 s( 39.44%)p 0.22( 8.66%)d 1.32( 51.91%) 267. (0.00001) RY*(16) C 11 s( 7.67%)p 2.81( 21.59%)d 9.22( 70.73%) 268. (0.00002) RY*(17) C 11 s( 0.72%)p47.06( 34.05%)d90.17( 65.23%) 269. (0.00002) RY*(18) C 11 s( 9.32%)p 3.00( 27.95%)d 6.73( 62.73%) 270. (0.00000) RY*(19) C 11 s( 19.35%)p 1.04( 20.14%)d 3.13( 60.51%) 271. (0.00001) RY*(20) C 11 s( 0.40%)p35.00( 14.07%)d99.99( 85.53%) 272. (0.00000) RY*(21) C 11 s( 88.81%)p 0.05( 4.55%)d 0.07( 6.64%) 273. (0.00000) RY*(22) C 11 s( 0.53%)p99.99( 70.16%)d55.58( 29.31%) 274. (0.00624) RY*( 1) C 12 s( 0.84%)p99.99( 91.66%)d 8.94( 7.50%) -0.0000 0.0012 0.0889 0.0206 0.0075 0.0201 -0.9460 0.0256 -0.0087 -0.0031 0.1016 0.0679 -0.0363 -0.0008 0.0631 0.0064 -0.0161 -0.0089 0.0187 0.0084 0.0665 -0.0733 0.0630 0.1225 -0.1895 0.0952 -0.0280 275. (0.00425) RY*( 2) C 12 s( 4.62%)p19.27( 88.97%)d 1.39( 6.41%) -0.0000 -0.0040 0.2145 0.0103 0.0046 -0.0104 -0.0342 0.0738 -0.0075 -0.0117 -0.8750 0.0294 0.0105 -0.0092 0.3395 0.0081 0.0255 -0.0918 0.1464 0.0904 -0.0670 -0.0241 -0.0430 -0.0483 -0.0395 0.1201 -0.0297 276. (0.00284) RY*( 3) C 12 s( 8.11%)p10.45( 84.70%)d 0.89( 7.19%) 0.0000 0.0046 0.2829 -0.0313 -0.0079 -0.0000 0.1285 0.0730 0.0425 0.0148 0.3758 -0.0977 -0.0308 -0.0042 0.8188 -0.0238 0.0220 0.1001 -0.1484 0.0704 -0.1529 -0.0452 -0.0112 0.0284 -0.0856 0.0325 0.0116 277. (0.00115) RY*( 4) C 12 s( 38.14%)p 0.43( 16.42%)d 1.19( 45.44%) 0.0000 0.0086 0.6168 0.0156 0.0247 -0.0029 -0.0758 -0.0283 0.0659 -0.0053 0.0418 -0.1877 0.0656 0.0106 -0.2994 -0.1255 -0.0805 0.1656 -0.1817 0.2831 -0.1340 0.1952 0.1088 -0.3665 0.2689 0.1973 0.0194 278. (0.00069) RY*( 5) C 12 s( 3.10%)p 9.39( 29.09%)d21.90( 67.82%) 0.0000 -0.0069 0.1657 -0.0354 -0.0471 0.0007 -0.0512 -0.1754 0.1046 0.0143 0.1256 0.2966 -0.2571 -0.0042 0.0947 0.2574 -0.0350 -0.2054 0.2802 -0.1257 0.1869 -0.0074 -0.2838 -0.5788 0.0963 -0.2440 -0.1496 279. (0.00051) RY*( 6) C 12 s( 5.42%)p 3.93( 21.31%)d13.53( 73.28%) 0.0000 -0.0021 0.2285 0.0202 -0.0394 0.0023 0.1235 0.0041 -0.0249 0.0064 0.1192 0.2624 -0.2246 0.0159 -0.0156 -0.1512 -0.2007 -0.1898 0.5338 0.1765 0.0303 0.3080 0.3619 0.3025 -0.0660 -0.0157 0.2405 280. (0.00043) RY*( 7) C 12 s( 33.24%)p 0.51( 17.02%)d 1.50( 49.74%) 0.0000 0.0007 0.5759 -0.0280 -0.0041 -0.0113 0.1684 -0.2084 -0.0039 -0.0001 -0.0215 0.1176 -0.0085 -0.0020 -0.2271 0.1791 0.0156 0.0124 -0.1525 -0.1558 0.1484 -0.3637 -0.1414 0.4190 -0.2738 -0.0910 -0.1288 281. (0.00034) RY*( 8) C 12 s( 4.47%)p 4.78( 21.38%)d16.59( 74.15%) 0.0000 0.0163 -0.0339 0.2069 -0.0212 0.0019 0.0531 0.3310 -0.0906 0.0026 0.1500 0.0572 -0.0436 0.0075 -0.1316 -0.2180 -0.0258 -0.2797 0.1624 0.4548 -0.2171 -0.3128 -0.4255 0.0347 -0.0511 0.1664 -0.2693 282. (0.00025) RY*( 9) C 12 s( 5.11%)p 4.49( 22.93%)d14.08( 71.96%) 0.0000 0.0084 0.1112 0.1960 -0.0155 0.0020 0.0936 0.3843 -0.1929 0.0061 0.0629 0.0389 -0.1217 -0.0077 -0.0264 -0.1090 0.0514 0.1693 0.1531 -0.5782 0.1843 0.0233 0.0493 -0.1091 -0.0169 0.5094 -0.1566 283. (0.00016) RY*(10) C 12 s( 3.84%)p10.50( 40.28%)d14.57( 55.88%) -0.0000 -0.0119 -0.0001 0.1950 -0.0135 0.0019 -0.0394 -0.0563 -0.3864 0.0050 -0.0738 0.3776 -0.2424 0.0017 -0.0493 -0.1943 0.0432 0.4459 -0.0999 -0.0645 -0.4414 0.0007 -0.1064 -0.0990 -0.1175 -0.2891 0.1804 284. (0.00012) RY*(11) C 12 s( 2.28%)p 9.21( 20.98%)d33.69( 76.74%) -0.0000 -0.0148 0.1363 -0.0080 -0.0626 0.0011 -0.0398 0.4187 0.1421 -0.0141 -0.0181 -0.0247 0.0235 -0.0092 -0.0928 0.0023 -0.0483 -0.4741 -0.3087 -0.3174 -0.2768 0.3774 -0.1287 0.0166 -0.1827 -0.2578 0.1041 285. (0.00010) RY*(12) C 12 s( 3.63%)p14.84( 53.90%)d11.69( 42.47%) -0.0000 -0.0085 0.0369 0.1385 0.1253 0.0002 -0.0155 0.2842 -0.3515 0.0013 -0.0461 -0.2693 -0.3975 0.0013 0.0126 0.2897 0.1331 0.1008 -0.1208 0.2603 0.3594 0.2553 -0.0354 0.1505 0.1205 -0.2735 -0.1569 286. (0.00007) RY*(13) C 12 s( 2.72%)p 5.86( 15.93%)d29.90( 81.35%) 287. (0.00007) RY*(14) C 12 s( 14.72%)p 4.37( 64.36%)d 1.42( 20.91%) 288. (0.00005) RY*(15) C 12 s( 31.05%)p 1.66( 51.47%)d 0.56( 17.49%) 289. (0.00002) RY*(16) C 12 s( 20.45%)p 1.78( 36.46%)d 2.11( 43.10%) 290. (0.00002) RY*(17) C 12 s( 3.58%)p12.55( 44.98%)d14.35( 51.44%) 291. (0.00001) RY*(18) C 12 s( 81.98%)p 0.19( 15.78%)d 0.03( 2.24%) 292. (0.00001) RY*(19) C 12 s( 28.57%)p 1.70( 48.54%)d 0.80( 22.89%) 293. (0.00002) RY*(20) C 12 s( 0.99%)p14.14( 13.97%)d86.09( 85.04%) 294. (0.00000) RY*(21) C 12 s( 1.22%)p78.09( 95.53%)d 2.66( 3.25%) 295. (0.00001) RY*(22) C 12 s( 2.06%)p 2.19( 4.50%)d45.41( 93.44%) 296. (0.00679) RY*( 1) C 13 s( 3.23%)p29.19( 94.29%)d 0.77( 2.48%) -0.0000 0.0505 0.1708 -0.0242 0.0142 0.7352 -0.0309 -0.0129 -0.0182 -0.5466 -0.0114 0.0781 -0.0108 -0.3085 0.0051 0.0221 -0.1116 -0.0464 -0.0301 0.0058 0.0130 0.0412 0.0192 -0.0830 -0.0082 -0.0062 297. (0.00355) RY*( 2) C 13 s( 2.65%)p34.79( 92.08%)d 1.99( 5.27%) 0.0000 -0.0202 0.1612 0.0082 -0.0066 0.5656 -0.0755 -0.0295 -0.0058 0.7601 -0.0826 0.0350 -0.0027 0.0905 0.0026 0.0168 -0.0195 0.1965 0.0404 0.0510 -0.0028 -0.0151 -0.0598 -0.0506 0.0423 -0.0366 298. (0.00243) RY*( 3) C 13 s( 67.84%)p 0.06( 4.37%)d 0.41( 27.79%) 0.0000 -0.0248 0.8226 0.0345 -0.0043 -0.1730 -0.0853 0.0061 0.0095 -0.0197 -0.0211 -0.0003 0.0015 0.0644 0.0361 -0.0002 0.0708 -0.0832 -0.0220 0.0556 0.1752 -0.1221 -0.0771 -0.0055 -0.4101 0.2066 299. (0.00143) RY*( 4) C 13 s( 0.37%)p13.79( 5.16%)d99.99( 94.47%) 0.0000 -0.0003 0.0609 -0.0058 -0.0024 -0.0357 -0.0070 -0.0508 0.0040 0.0300 -0.0715 0.0093 -0.0174 -0.1485 -0.1297 0.0487 0.2112 0.0690 -0.0874 -0.1547 0.7682 0.1254 0.1901 0.0691 0.4409 0.1503 300. (0.00108) RY*( 5) C 13 s( 7.46%)p 1.77( 13.18%)d10.64( 79.36%) 0.0000 0.0161 0.2591 -0.0847 0.0141 -0.0912 0.2239 -0.2107 -0.0039 -0.0287 -0.1042 0.0236 0.0002 0.0294 -0.1137 0.0518 -0.5956 0.2342 -0.1086 -0.0868 -0.1229 -0.1402 0.1789 0.4784 0.2315 -0.1249 301. (0.00063) RY*( 6) C 13 s( 6.60%)p 2.91( 19.22%)d11.23( 74.18%) 0.0000 -0.0013 0.2433 -0.0827 0.0089 -0.0503 0.2660 -0.0628 0.0001 0.1380 0.2408 -0.0599 0.0023 -0.1688 -0.0703 -0.0284 0.2078 -0.1739 -0.4115 -0.0764 -0.3490 0.1046 0.4503 -0.3446 0.1902 -0.0528 302. (0.00051) RY*( 7) C 13 s( 2.32%)p 5.06( 11.73%)d37.05( 85.95%) -0.0000 0.0092 0.1507 -0.0201 0.0031 -0.0218 0.0165 0.1193 -0.0073 -0.0780 -0.0636 0.1823 -0.0098 0.2288 0.0319 0.0734 0.0377 0.0275 0.6609 0.2061 -0.0481 0.2646 0.5251 -0.0718 0.0810 -0.1356 303. (0.00043) RY*( 8) C 13 s( 3.55%)p10.76( 38.16%)d16.44( 58.29%) -0.0000 0.0181 0.1855 -0.0266 -0.0036 -0.1556 -0.0603 0.3121 -0.0147 -0.1278 -0.1274 0.4708 -0.0028 -0.0155 0.0075 0.0405 0.1588 0.4692 -0.0920 -0.0653 -0.1767 -0.0747 -0.3205 -0.2386 0.3293 -0.1411 304. (0.00031) RY*( 9) C 13 s( 0.10%)p99.99( 75.82%)d99.99( 24.08%) -0.0000 0.0015 0.0297 -0.0106 -0.0027 0.1874 -0.0696 -0.0089 0.0032 -0.2080 0.0736 -0.1891 -0.0060 0.7891 -0.0134 0.1042 0.0662 0.0458 -0.1502 -0.4016 -0.0569 0.0909 -0.0051 -0.0480 0.1085 0.1578 305. (0.00023) RY*(10) C 13 s( 3.88%)p 6.39( 24.81%)d18.36( 71.30%) -0.0000 0.0156 0.1538 -0.1222 0.0063 0.0145 -0.3285 -0.1945 -0.0098 -0.0152 -0.1330 -0.2166 -0.0024 -0.1688 0.0647 -0.0675 0.4705 -0.1449 0.2291 -0.2642 -0.2840 -0.1266 -0.0663 0.3915 0.2238 -0.2096 306. (0.00020) RY*(11) C 13 s( 1.78%)p31.57( 56.34%)d23.46( 41.88%) -0.0000 0.0146 0.1298 0.0280 -0.0099 -0.1116 -0.4632 0.2687 0.0104 0.0387 0.1143 -0.3689 0.0032 -0.0755 0.2503 -0.2121 -0.4605 -0.1047 0.0217 -0.0550 0.0731 0.0782 -0.0166 -0.2757 0.2737 -0.1720 307. (0.00013) RY*(12) C 13 s( 3.15%)p14.92( 46.99%)d15.83( 49.86%) -0.0000 0.0156 0.1527 -0.0890 -0.0095 -0.0304 0.3585 -0.3696 -0.0007 -0.0686 0.3096 -0.3208 0.0038 0.0117 -0.0131 0.0024 0.0427 0.1675 0.2562 0.2309 0.0445 0.2487 -0.4643 -0.1509 0.1945 -0.0990 308. (0.00006) RY*(13) C 13 s( 10.88%)p 1.99( 21.67%)d 6.20( 67.45%) 309. (0.00005) RY*(14) C 13 s( 5.32%)p 5.97( 31.78%)d11.81( 62.90%) 310. (0.00003) RY*(15) C 13 s( 25.42%)p 1.14( 28.96%)d 1.79( 45.61%) 311. (0.00002) RY*(16) C 13 s( 4.41%)p19.23( 84.89%)d 2.42( 10.69%) 312. (0.00003) RY*(17) C 13 s( 12.96%)p 5.09( 65.99%)d 1.62( 21.04%) 313. (0.00001) RY*(18) C 13 s( 0.43%)p37.13( 15.78%)d99.99( 83.79%) 314. (0.00000) RY*(19) C 13 s( 0.05%)p99.99( 98.42%)d27.95( 1.53%) 315. (0.00001) RY*(20) C 13 s( 20.23%)p 3.30( 66.83%)d 0.64( 12.93%) 316. (0.00000) RY*(21) C 13 s( 17.88%)p 0.19( 3.41%)d 4.40( 78.71%) 317. (0.00625) RY*( 1) C 14 s( 0.81%)p99.99( 92.46%)d 8.29( 6.73%) 0.0000 0.0371 0.0768 0.0015 -0.0290 0.0025 0.0408 -0.0530 -0.0535 -0.0269 -0.9103 0.0181 0.1179 -0.0081 -0.2670 0.0254 0.0406 -0.1272 0.1453 0.0003 0.0374 0.0591 0.0037 -0.1411 -0.0456 0.0266 -0.0494 318. (0.00378) RY*( 2) C 14 s( 1.14%)p79.05( 89.83%)d 7.95( 9.03%) -0.0000 -0.0123 0.1014 0.0305 -0.0002 -0.0122 0.9170 -0.0926 0.0833 -0.0082 0.0722 0.0309 0.0459 0.0006 -0.1811 0.0261 -0.0035 -0.0277 -0.0308 0.0120 -0.0750 -0.1055 -0.0066 0.1586 0.1752 0.1102 -0.0600 319. (0.00176) RY*( 3) C 14 s( 0.01%)p99.99( 11.40%)d99.99( 88.59%) -0.0000 -0.0001 0.0028 -0.0057 0.0078 0.0040 -0.0126 -0.0581 -0.0046 -0.0053 0.0132 0.0883 0.0104 0.0184 -0.0543 -0.3145 -0.0103 -0.0069 -0.0444 -0.5492 0.1228 -0.6721 -0.0349 -0.3003 0.0149 -0.1389 -0.0673 320. (0.00154) RY*( 4) C 14 s( 64.63%)p 0.08( 4.96%)d 0.47( 30.41%) 0.0000 0.0113 0.8032 0.0306 -0.0120 -0.0064 -0.1353 -0.0311 0.0948 -0.0181 0.1209 -0.0126 0.0542 -0.0031 0.0566 0.0045 -0.0065 -0.3399 -0.1275 0.0537 -0.1185 0.0012 0.1262 -0.2070 0.0135 0.2519 -0.1816 321. (0.00080) RY*( 5) C 14 s( 0.78%)p49.25( 38.36%)d78.15( 60.86%) -0.0000 -0.0036 0.0798 -0.0235 0.0293 -0.0030 -0.1079 0.0262 -0.0444 -0.0005 0.1887 0.0714 0.0198 0.0021 -0.5410 -0.1695 -0.0820 0.1173 0.2797 -0.4775 0.0244 0.3512 0.1119 0.1716 -0.0686 0.3245 0.1128 322. (0.00078) RY*( 6) C 14 s( 4.24%)p 1.69( 7.17%)d20.91( 88.59%) -0.0000 -0.0090 0.1998 -0.0182 0.0454 -0.0107 0.0528 0.0998 0.0375 -0.0003 0.0296 0.0417 -0.0725 0.0019 0.2142 0.0604 0.0059 -0.3310 0.6014 -0.0530 0.2751 -0.1168 -0.1445 0.4078 -0.2647 -0.2536 -0.0318 323. (0.00042) RY*( 7) C 14 s( 11.15%)p 1.90( 21.23%)d 6.06( 67.62%) -0.0000 -0.0100 0.3217 -0.0721 0.0521 -0.0017 0.1217 0.2647 0.0230 0.0060 -0.0961 0.1159 -0.0584 -0.0054 0.3144 -0.0158 0.0408 0.3611 0.1495 -0.2203 0.0158 0.2821 -0.2156 -0.2404 0.3995 -0.2126 0.2933 324. (0.00036) RY*( 8) C 14 s( 2.18%)p19.94( 43.39%)d25.02( 54.44%) 0.0000 0.0027 0.0487 -0.0746 0.1175 0.0099 0.1724 0.1348 -0.3710 0.0107 -0.1153 0.1092 0.0654 -0.0081 0.4282 -0.0238 0.1861 0.2824 -0.0635 -0.1288 -0.0280 -0.0447 0.3597 0.0655 -0.4541 0.3181 -0.0114 325. (0.00032) RY*( 9) C 14 s( 9.03%)p 4.90( 44.27%)d 5.17( 46.70%) -0.0000 -0.0044 0.2586 -0.1063 0.1103 0.0144 0.0001 0.2298 -0.3610 0.0130 0.1429 0.1588 0.0582 0.0095 -0.4574 0.0119 0.0270 0.3241 -0.0050 0.4035 0.1026 -0.1542 -0.1480 -0.1046 -0.2051 -0.2835 -0.0972 326. (0.00018) RY*(10) C 14 s( 3.80%)p13.54( 51.46%)d11.77( 44.74%) 0.0000 0.0067 0.0478 0.1575 0.1042 0.0025 -0.0743 -0.0200 0.3743 0.0046 -0.0790 0.2016 0.0712 0.0095 0.0220 -0.5621 -0.0072 0.1917 0.2209 0.3446 -0.2689 -0.1473 0.3066 0.1501 0.0381 -0.0517 0.1687 327. (0.00016) RY*(11) C 14 s( 7.92%)p 5.61( 44.45%)d 6.01( 47.63%) 0.0000 0.0089 0.0830 0.2319 0.1358 -0.0029 -0.1230 0.1759 0.4729 0.0092 -0.1043 -0.0996 0.1608 -0.0030 -0.0063 0.3430 -0.1021 0.4558 -0.0610 -0.0864 0.1416 -0.1911 -0.1589 0.2107 -0.0320 0.2058 -0.2963 328. (0.00013) RY*(12) C 14 s( 1.47%)p29.06( 42.86%)d37.75( 55.67%) 0.0000 0.0164 0.1133 -0.0005 -0.0406 -0.0174 -0.1891 -0.0035 -0.2282 -0.0156 -0.1453 0.4890 -0.2103 -0.0002 -0.0403 0.1810 -0.0362 -0.0578 -0.2903 -0.0685 -0.0659 -0.2013 0.0470 0.5303 0.3437 0.0127 0.1334 329. (0.00010) RY*(13) C 14 s( 0.14%)p99.99( 15.17%)d99.99( 84.69%) -0.0000 -0.0038 -0.0021 0.0368 -0.0000 0.0034 0.0115 0.0379 0.0122 0.0065 0.0605 -0.0945 0.0544 -0.0017 -0.0760 0.3356 -0.1262 0.0155 0.1400 0.0633 0.4162 -0.1037 0.7157 -0.1535 0.2383 -0.1242 0.1764 330. (0.00008) RY*(14) C 14 s( 6.89%)p 9.66( 66.57%)d 3.85( 26.54%) 331. (0.00005) RY*(15) C 14 s( 3.93%)p10.64( 41.87%)d13.77( 54.20%) 332. (0.00003) RY*(16) C 14 s( 16.07%)p 3.85( 61.78%)d 1.38( 22.16%) 333. (0.00002) RY*(17) C 14 s( 85.27%)p 0.12( 10.22%)d 0.05( 4.51%) 334. (0.00002) RY*(18) C 14 s( 8.54%)p 6.45( 55.10%)d 4.25( 36.35%) 335. (0.00001) RY*(19) C 14 s( 71.59%)p 0.33( 23.92%)d 0.06( 4.49%) 336. (0.00000) RY*(20) C 14 s( 0.15%)p99.99( 24.22%)d99.99( 75.63%) 337. (0.00000) RY*(21) C 14 s( 0.41%)p26.65( 10.82%)d99.99( 88.78%) 338. (0.00000) RY*(22) C 14 s( 0.13%)p99.99( 98.60%)d10.14( 1.28%) 339. (0.00474) RY*( 1) C 15 s( 0.08%)p99.99( 86.37%)d99.99( 13.55%) 0.0000 0.0180 0.0039 -0.0130 -0.0173 0.0206 -0.8899 0.1228 -0.0213 0.0021 -0.0451 -0.1095 0.0526 -0.0042 0.1884 -0.0568 0.0194 -0.0142 0.0489 0.0122 -0.0518 0.0641 -0.1020 -0.1436 0.3063 -0.0334 -0.0002 340. (0.00177) RY*( 2) C 15 s( 0.53%)p99.99( 98.46%)d 1.88( 1.00%) 0.0000 0.0085 0.0682 -0.0192 0.0160 -0.0082 0.0325 0.0248 0.0082 0.0343 0.9114 -0.1792 -0.1962 0.0108 0.2733 -0.0508 -0.0543 0.0787 0.0213 0.0097 0.0136 0.0085 -0.0051 -0.0406 -0.0101 -0.0353 0.0055 341. (0.00140) RY*( 3) C 15 s( 0.01%)p99.99( 91.11%)d99.99( 8.87%) -0.0000 0.0001 -0.0062 0.0105 -0.0007 -0.0048 0.1981 0.0750 0.0133 0.0058 -0.2618 -0.0545 -0.0225 -0.0235 0.8499 0.2516 0.0880 -0.0005 -0.0124 -0.1758 0.0108 -0.2090 -0.0192 -0.1097 0.0037 -0.0346 -0.0160 342. (0.00086) RY*( 4) C 15 s( 42.71%)p 0.23( 9.86%)d 1.11( 47.44%) 0.0000 0.0008 0.6520 0.0146 -0.0415 -0.0089 -0.1858 0.1880 0.0460 -0.0086 -0.0029 0.0780 0.1297 -0.0007 0.0514 -0.0144 0.0258 0.0500 0.0923 -0.1164 0.1071 -0.1522 0.0727 0.5476 -0.3309 -0.0179 0.0111 343. (0.00056) RY*( 5) C 15 s( 0.03%)p32.98( 0.97%)d99.99( 99.01%) 0.0000 -0.0001 0.0159 0.0030 0.0056 -0.0040 -0.0172 -0.0223 0.0299 0.0043 0.0229 -0.0095 -0.0054 -0.0153 -0.0670 -0.0137 0.0488 -0.2697 -0.0127 0.4001 -0.2663 -0.5143 -0.4025 -0.0589 -0.1780 -0.4612 -0.1083 344. (0.00049) RY*( 6) C 15 s( 16.84%)p 3.64( 61.24%)d 1.30( 21.93%) 0.0000 -0.0030 0.3555 -0.2001 0.0439 -0.0133 0.2105 -0.1648 0.1261 -0.0131 -0.0864 -0.6453 0.2808 -0.0012 -0.0545 -0.1294 0.0468 -0.1542 0.3141 0.0159 0.0361 0.0636 -0.1077 -0.1401 0.2331 0.0727 -0.0205 345. (0.00024) RY*( 7) C 15 s( 32.33%)p 0.42( 13.73%)d 1.67( 53.93%) 0.0000 -0.0019 0.5584 0.0512 0.0946 -0.0140 0.0666 -0.0258 0.2265 -0.0092 -0.0616 0.2306 -0.1289 0.0021 -0.0371 -0.0010 -0.0752 0.3737 -0.3359 0.1754 -0.1445 -0.0028 0.0179 -0.4429 0.1864 0.0359 -0.0522 346. (0.00022) RY*( 8) C 15 s( 0.80%)p51.83( 41.50%)d72.07( 57.70%) -0.0000 -0.0045 0.0410 0.0794 0.0029 -0.0053 -0.0184 -0.0057 0.0578 0.0033 -0.0281 -0.1751 -0.0556 -0.0143 0.0283 0.5993 -0.1286 -0.0519 0.0465 0.5018 -0.1747 0.2965 0.2750 0.2024 0.0515 -0.1361 0.2532 347. (0.00019) RY*( 9) C 15 s( 17.85%)p 2.83( 50.49%)d 1.77( 31.66%) -0.0000 -0.0231 0.0441 0.4185 -0.0299 -0.0061 -0.0790 -0.5202 0.2006 -0.0034 -0.1025 -0.2108 -0.3363 0.0040 -0.0081 -0.0688 -0.1221 -0.0065 -0.1609 -0.3291 0.0820 0.0863 -0.1296 0.1559 0.0064 -0.3258 0.1447 348. (0.00010) RY*(10) C 15 s( 10.99%)p 1.46( 16.03%)d 6.64( 72.98%) 349. (0.00006) RY*(11) C 15 s( 13.36%)p 1.88( 25.16%)d 4.60( 61.49%) 350. (0.00005) RY*(12) C 15 s( 9.47%)p 7.36( 69.66%)d 2.20( 20.87%) 351. (0.00002) RY*(13) C 15 s( 2.88%)p 9.96( 28.64%)d23.80( 68.48%) 352. (0.00001) RY*(14) C 15 s( 11.81%)p 1.64( 19.35%)d 5.83( 68.85%) 353. (0.00001) RY*(15) C 15 s( 10.60%)p 5.25( 55.65%)d 3.19( 33.75%) 354. (0.00001) RY*(16) C 15 s( 37.86%)p 1.40( 53.00%)d 0.24( 9.14%) 355. (0.00000) RY*(17) C 15 s( 0.06%)p26.79( 1.55%)d99.99( 98.39%) 356. (0.00001) RY*(18) C 15 s( 0.12%)p34.84( 4.18%)d99.99( 95.70%) 357. (0.00000) RY*(19) C 15 s( 4.13%)p14.87( 61.36%)d 8.36( 34.51%) 358. (0.00000) RY*(20) C 15 s( 0.75%)p99.99( 96.80%)d 3.26( 2.45%) 359. (0.00000) RY*(21) C 15 s( 86.86%)p 0.15( 12.60%)d 0.01( 0.54%) 360. (0.00000) RY*(22) C 15 s( 0.08%)p29.57( 2.49%)d99.99( 97.42%) 361. (0.00634) RY*( 1) C 16 s( 0.37%)p99.99( 89.42%)d27.63( 10.21%) -0.0000 0.0221 0.0194 0.0531 0.0029 0.0129 -0.4714 -0.0348 -0.0222 -0.0296 0.7516 0.0671 0.0245 -0.0117 0.3139 0.0242 0.0101 0.1159 -0.2372 0.0022 -0.0243 -0.0179 0.0813 0.0506 -0.1350 -0.0501 0.0391 362. (0.00234) RY*( 2) C 16 s( 0.04%)p99.99( 99.65%)d 8.26( 0.31%) -0.0000 0.0009 0.0067 0.0170 0.0068 0.0430 0.8206 0.1063 -0.1648 0.0256 0.5150 0.0647 -0.1079 -0.0021 -0.0325 -0.0036 0.0087 -0.0002 -0.0052 -0.0158 -0.0023 -0.0116 0.0058 0.0470 -0.0215 -0.0045 0.0000 363. (0.00108) RY*( 3) C 16 s( 0.00%)p 1.00( 74.52%)d 0.34( 25.47%) 0.0000 0.0003 0.0006 0.0043 0.0054 -0.0030 0.1753 -0.0634 0.0209 0.0038 -0.2244 0.0366 -0.0324 -0.0136 0.7940 -0.1153 0.1152 0.1304 -0.0536 -0.1503 0.1226 0.3371 -0.0733 0.0747 0.0002 0.2530 -0.0931 364. (0.00057) RY*( 4) C 16 s( 59.28%)p 0.11( 6.30%)d 0.58( 34.42%) -0.0000 0.0043 0.7644 -0.0920 -0.0045 0.0047 0.0676 0.1058 -0.0147 -0.0130 -0.1298 -0.0430 0.1544 -0.0046 -0.0306 -0.0192 0.0548 0.4422 -0.2160 0.1289 -0.0702 -0.1663 0.0912 0.2060 -0.0354 -0.0269 -0.0132 365. (0.00052) RY*( 5) C 16 s( 0.85%)p40.76( 34.66%)d75.85( 64.49%) -0.0000 0.0009 0.0863 -0.0322 0.0040 0.0040 -0.0100 -0.4397 -0.2383 -0.0004 -0.0207 -0.2835 -0.1103 0.0032 -0.0087 0.0545 0.0163 -0.0873 0.2994 -0.2576 0.0245 -0.1705 -0.0105 0.3291 -0.5846 0.0367 -0.0114 366. (0.00042) RY*( 6) C 16 s( 0.39%)p 5.32( 2.06%)d99.99( 97.55%) -0.0000 0.0013 0.0278 0.0544 0.0122 0.0025 0.0161 0.0541 0.0514 -0.0037 -0.0045 0.0690 0.0637 0.0075 0.0472 0.0530 -0.0293 0.1354 -0.0152 -0.5154 -0.6007 -0.2416 -0.3922 -0.3219 -0.0260 0.1110 0.0400 367. (0.00022) RY*( 7) C 16 s( 32.80%)p 0.33( 10.73%)d 1.72( 56.47%) -0.0000 -0.0097 0.5149 0.2411 -0.0680 0.0074 -0.0875 0.1235 -0.1109 -0.0126 0.1419 -0.1815 0.0637 -0.0052 0.0930 -0.0510 0.0589 -0.3678 0.4205 -0.0902 0.1090 0.2557 -0.1773 -0.2330 0.1801 -0.2073 0.0780 368. (0.00011) RY*( 8) C 16 s( 20.06%)p 0.22( 4.39%)d 3.77( 75.55%) 0.0000 -0.0288 -0.2359 0.3773 0.0413 -0.0115 0.0390 0.0359 0.0194 0.0252 -0.0846 -0.1716 -0.0434 0.0088 -0.0017 -0.0368 -0.0036 0.4461 0.0019 -0.1603 0.0318 0.1423 -0.1066 0.2108 0.0412 -0.6457 0.1876 369. (0.00009) RY*( 9) C 16 s( 23.00%)p 1.44( 33.13%)d 1.91( 43.87%) 370. (0.00005) RY*(10) C 16 s( 3.38%)p24.52( 82.93%)d 4.05( 13.68%) 371. (0.00004) RY*(11) C 16 s( 4.48%)p 8.44( 37.82%)d12.87( 57.70%) 372. (0.00004) RY*(12) C 16 s( 3.01%)p 3.11( 9.36%)d29.07( 87.62%) 373. (0.00004) RY*(13) C 16 s( 12.41%)p 3.13( 38.88%)d 3.92( 48.71%) 374. (0.00003) RY*(14) C 16 s( 8.51%)p 6.01( 51.18%)d 4.74( 40.31%) 375. (0.00002) RY*(15) C 16 s( 0.42%)p95.16( 39.59%)d99.99( 59.99%) 376. (0.00000) RY*(16) C 16 s( 0.51%)p99.99( 75.57%)d47.32( 23.92%) 377. (0.00000) RY*(17) C 16 s( 3.01%)p 2.37( 7.12%)d29.87( 89.87%) 378. (0.00000) RY*(18) C 16 s( 0.23%)p99.99( 98.57%)d 5.35( 1.21%) 379. (0.00000) RY*(19) C 16 s( 34.31%)p 0.26( 8.94%)d 1.65( 56.76%) 380. (0.00000) RY*(20) C 16 s( 1.19%)p70.80( 84.34%)d12.14( 14.47%) 381. (0.00000) RY*(21) C 16 s( 89.51%)p 0.10( 9.40%)d 0.01( 1.09%) 382. (0.00000) RY*(22) C 16 s( 2.35%)p 0.69( 1.62%)d40.77( 96.02%) 383. (0.00598) RY*( 1) C 17 s( 0.15%)p99.99( 90.79%)d58.82( 9.05%) 0.0000 -0.0196 0.0062 0.0290 0.0165 0.0108 -0.6255 -0.0206 0.0320 0.0286 -0.7080 0.0783 -0.0251 0.0043 -0.0688 0.0367 -0.0118 0.0806 -0.2445 0.0312 -0.0894 -0.0178 0.0217 -0.0297 0.1151 0.0106 0.0169 384. (0.00220) RY*( 2) C 17 s( 0.50%)p99.99( 96.04%)d 6.86( 3.46%) -0.0000 -0.0109 0.0666 -0.0211 0.0065 0.0288 0.7229 -0.1799 -0.0972 -0.0194 -0.5633 0.1116 0.0321 -0.0117 -0.2441 0.0562 0.0330 0.0773 -0.0974 0.0676 -0.0217 -0.0392 0.0531 -0.0056 -0.0863 0.0462 -0.0100 385. (0.00129) RY*( 3) C 17 s( 5.96%)p13.01( 77.58%)d 2.76( 16.46%) -0.0000 0.0059 0.2432 -0.0133 0.0163 -0.0141 0.1114 -0.0444 0.0690 0.0016 -0.1469 -0.0954 -0.0029 -0.0085 0.8374 0.1406 0.0683 0.0290 -0.0294 0.3090 -0.1267 0.2093 -0.0384 0.0245 -0.0324 0.0663 -0.0043 386. (0.00069) RY*( 4) C 17 s( 53.92%)p 0.47( 25.51%)d 0.38( 20.57%) -0.0000 0.0055 0.7342 0.0055 0.0139 -0.0234 -0.1152 -0.3228 0.2587 -0.0077 0.1138 0.1895 -0.0094 0.0070 -0.1035 0.0548 -0.0859 -0.1925 -0.0862 -0.0905 0.1074 -0.1832 0.1337 0.1343 -0.2626 -0.0388 -0.0392 387. (0.00057) RY*( 5) C 17 s( 4.95%)p 3.99( 19.78%)d15.19( 75.27%) 0.0000 -0.0014 0.2179 -0.0454 0.0037 0.0072 -0.0109 0.3072 -0.0968 -0.0015 -0.2490 -0.0825 0.1339 -0.0029 -0.0535 -0.0601 0.0249 -0.4511 0.4842 -0.3227 -0.1038 0.3139 -0.0807 0.1778 -0.0052 0.2457 0.0528 388. (0.00049) RY*( 6) C 17 s( 2.85%)p 3.44( 9.81%)d30.64( 87.34%) -0.0000 0.0005 0.0420 0.1633 0.0072 -0.0074 0.0001 -0.0787 0.1168 0.0003 0.1458 0.0052 -0.0500 -0.0043 -0.0989 0.1470 -0.1517 0.4618 -0.0629 -0.2880 -0.4914 0.3222 0.1552 -0.0248 -0.1456 0.3247 0.2767 389. (0.00040) RY*( 7) C 17 s( 17.14%)p 1.11( 19.08%)d 3.72( 63.78%) -0.0000 0.0102 0.3922 -0.1322 -0.0029 -0.0181 -0.0181 0.0259 -0.1854 -0.0080 0.0683 -0.2320 0.2742 -0.0004 -0.1155 0.0135 0.0886 0.0913 0.0717 0.0935 -0.0943 -0.1091 0.0387 -0.6911 0.3252 0.0987 0.0141 390. (0.00018) RY*( 8) C 17 s( 7.53%)p 2.97( 22.34%)d 9.32( 70.13%) -0.0000 -0.0262 0.0046 0.2476 -0.1150 -0.0037 0.0327 -0.1167 0.0279 0.0147 0.0443 0.2863 0.2035 0.0046 -0.0440 0.2700 0.0870 -0.1592 -0.1271 -0.1235 0.0897 0.5045 -0.2276 -0.1967 0.1508 -0.4941 0.1568 391. (0.00009) RY*( 9) C 17 s( 9.54%)p 4.86( 46.32%)d 4.63( 44.14%) 392. (0.00006) RY*(10) C 17 s( 10.51%)p 2.86( 30.10%)d 5.65( 59.40%) 393. (0.00006) RY*(11) C 17 s( 21.05%)p 2.37( 49.98%)d 1.38( 28.97%) 394. (0.00003) RY*(12) C 17 s( 5.31%)p 4.37( 23.19%)d13.48( 71.51%) 395. (0.00004) RY*(13) C 17 s( 27.99%)p 1.34( 37.55%)d 1.23( 34.46%) 396. (0.00001) RY*(14) C 17 s( 6.52%)p 3.50( 22.83%)d10.83( 70.65%) 397. (0.00002) RY*(15) C 17 s( 4.58%)p 9.82( 44.99%)d11.00( 50.43%) 398. (0.00001) RY*(16) C 17 s( 7.67%)p 3.72( 28.57%)d 8.31( 63.76%) 399. (0.00001) RY*(17) C 17 s( 8.23%)p 7.82( 64.38%)d 3.33( 27.38%) 400. (0.00002) RY*(18) C 17 s( 21.56%)p 3.31( 71.27%)d 0.33( 7.17%) 401. (0.00000) RY*(19) C 17 s( 0.36%)p99.99( 96.71%)d 8.14( 2.93%) 402. (0.00000) RY*(20) C 17 s( 81.88%)p 0.15( 12.42%)d 0.07( 5.70%) 403. (0.00000) RY*(21) C 17 s( 0.37%)p17.73( 6.60%)d99.99( 93.02%) 404. (0.00000) RY*(22) C 17 s( 1.55%)p 2.78( 4.31%)d60.74( 94.14%) 405. (0.00062) RY*( 1) H 18 s( 99.61%)p 0.00( 0.39%) -0.0019 0.9980 -0.0012 0.0186 -0.0525 0.0290 406. (0.00021) RY*( 2) H 18 s( 1.09%)p90.84( 98.91%) 0.0004 0.0468 0.0932 -0.2110 0.3029 -0.9235 407. (0.00017) RY*( 3) H 18 s( 87.77%)p 0.14( 12.23%) 0.0060 0.0078 0.9368 0.1753 0.2670 0.1425 408. (0.00005) RY*( 4) H 18 s( 9.89%)p 9.11( 90.11%) 409. (0.00004) RY*( 5) H 18 s( 1.70%)p57.99( 98.30%) 410. (0.00063) RY*( 1) H 19 s( 98.82%)p 0.01( 1.18%) 0.0028 0.9941 0.0053 -0.0712 0.0771 0.0283 411. (0.00022) RY*( 2) H 19 s( 0.02%)p99.99( 99.98%) -0.0000 0.0089 0.0109 0.2070 -0.2695 0.9404 412. (0.00016) RY*( 3) H 19 s( 94.48%)p 0.06( 5.52%) 0.0038 -0.0296 0.9715 -0.0898 0.2063 0.0679 413. (0.00004) RY*( 4) H 19 s( 5.14%)p18.45( 94.86%) 414. (0.00005) RY*( 5) H 19 s( 1.58%)p62.13( 98.42%) 415. (0.00077) RY*( 1) H 20 s( 99.71%)p 0.00( 0.29%) -0.0019 0.9985 0.0011 0.0311 0.0437 0.0047 416. (0.00025) RY*( 2) H 20 s( 0.01%)p 1.00( 99.99%) 0.0001 0.0005 0.0088 0.2086 -0.2629 0.9420 417. (0.00016) RY*( 3) H 20 s( 93.81%)p 0.07( 6.19%) 0.0038 0.0003 0.9686 -0.2113 0.1118 0.0690 418. (0.00004) RY*( 4) H 20 s( 1.44%)p68.54( 98.56%) 419. (0.00005) RY*( 5) H 20 s( 5.07%)p18.71( 94.93%) 420. (0.00443) RY*( 1) O 21 s( 0.15%)p99.99( 97.35%)d16.74( 2.50%) -0.0000 0.0002 0.0383 -0.0047 -0.0005 -0.0019 0.2520 -0.0233 -0.0003 0.0016 -0.2992 0.0512 -0.0112 -0.0019 0.8863 -0.1773 0.0157 -0.0552 -0.0065 0.0427 0.0103 -0.1119 0.0082 -0.0298 0.0034 -0.0805 0.0018 421. (0.00411) RY*( 2) O 21 s( 15.62%)p 5.18( 80.98%)d 0.22( 3.40%) -0.0000 0.0023 0.3949 -0.0152 -0.0043 -0.0198 0.5699 0.1363 -0.0465 0.0086 -0.5679 0.0026 -0.0558 0.0071 -0.3714 -0.0112 -0.0067 -0.1501 -0.0611 -0.0286 -0.0091 0.0465 0.0110 -0.0514 -0.0189 0.0348 0.0179 422. (0.00120) RY*( 3) O 21 s( 11.29%)p 6.89( 77.79%)d 0.97( 10.92%) -0.0000 0.0121 0.3339 0.0343 0.0084 0.0010 -0.2289 0.2274 0.0322 0.0057 0.0645 0.7934 -0.0215 0.0013 0.0677 0.1840 -0.0137 -0.2126 -0.0469 -0.0200 -0.0295 -0.0790 0.0316 0.1488 -0.0028 0.1729 -0.0354 423. (0.00060) RY*( 4) O 21 s( 11.74%)p 7.30( 85.72%)d 0.22( 2.54%) 0.0000 -0.0044 0.3389 0.0498 -0.0086 0.0164 0.2280 0.6495 -0.0248 0.0103 0.5312 -0.2469 -0.1245 -0.0010 0.1116 -0.1019 -0.0286 0.0761 0.0676 0.0227 -0.0049 0.0357 -0.0336 -0.0328 0.0818 -0.0654 -0.0030 424. (0.00042) RY*( 5) O 21 s( 0.17%)p99.99( 89.25%)d61.36( 10.57%) 0.0000 0.0001 0.0382 -0.0162 -0.0012 0.0022 -0.0460 -0.0973 0.0012 -0.0008 0.0877 0.2133 -0.0055 0.0058 -0.1706 -0.8934 -0.0208 0.0117 0.0029 -0.2196 -0.0135 -0.2047 -0.0421 -0.1133 -0.0015 -0.0059 -0.0251 425. (0.00026) RY*( 6) O 21 s( 0.03%)p99.99( 10.68%)d99.99( 89.29%) 0.0000 -0.0002 -0.0096 0.0128 0.0008 0.0017 0.0480 0.0183 -0.0050 -0.0002 0.0271 -0.0594 0.0049 0.0015 0.0122 0.3157 -0.0099 0.0481 0.0430 -0.6417 -0.1918 -0.5837 -0.0648 -0.2927 -0.0671 -0.0522 0.0489 426. (0.00021) RY*( 7) O 21 s( 0.71%)p99.99( 92.30%)d 9.84( 6.99%) -0.0000 -0.0024 0.0610 -0.0558 -0.0161 -0.0158 -0.6227 0.4440 -0.0127 -0.0034 -0.5022 -0.2447 -0.1177 0.0023 0.0074 -0.1032 -0.0317 0.0928 -0.0577 -0.0902 -0.0373 -0.0313 -0.0464 0.1200 0.1104 -0.1271 0.0507 427. (0.00019) RY*( 8) O 21 s( 26.49%)p 0.55( 14.47%)d 2.23( 59.04%) -0.0000 0.0089 0.4696 -0.2103 0.0049 -0.0335 -0.2700 -0.2151 0.0713 -0.0073 0.0009 -0.1156 0.0248 0.0049 0.0623 0.0375 -0.0081 0.0632 0.0769 0.2444 -0.0142 0.0505 0.0043 -0.6781 0.0152 0.2327 -0.0619 428. (0.00008) RY*( 9) O 21 s( 52.76%)p 0.35( 18.39%)d 0.55( 28.85%) 429. (0.00005) RY*(10) O 21 s( 10.05%)p 2.55( 25.66%)d 6.40( 64.29%) 430. (0.00004) RY*(11) O 21 s( 3.95%)p19.80( 78.13%)d 4.54( 17.93%) 431. (0.00001) RY*(12) O 21 s( 0.51%)p18.89( 9.62%)d99.99( 89.87%) 432. (0.00001) RY*(13) O 21 s( 21.84%)p 0.46( 9.95%)d 3.12( 68.21%) 433. (0.00000) RY*(14) O 21 s( 0.95%)p 4.92( 4.65%)d99.84( 94.40%) 434. (0.00000) RY*(15) O 21 s( 1.84%)p50.91( 93.85%)d 2.34( 4.31%) 435. (0.00001) RY*(16) O 21 s( 38.76%)p 0.18( 7.14%)d 1.40( 54.10%) 436. (0.00000) RY*(17) O 21 s( 99.72%)p 0.00( 0.23%)d 0.00( 0.06%) 437. (0.00000) RY*(18) O 21 s( 0.24%)p 2.61( 0.62%)d99.99( 99.15%) 438. (0.00000) RY*(19) O 21 s( 0.02%)p99.99( 98.21%)d87.85( 1.77%) 439. (0.00000) RY*(20) O 21 s( 2.37%)p 1.32( 3.12%)d39.89( 94.51%) 440. (0.00000) RY*(21) O 21 s( 0.08%)p10.06( 0.79%)d99.99( 99.14%) 441. (0.00000) RY*(22) O 21 s( 0.69%)p 1.96( 1.35%)d99.99( 97.96%) 442. (0.00297) RY*( 1) C 22 s( 20.63%)p 2.39( 49.22%)d 1.46( 30.15%) -0.0000 0.0068 0.4531 0.0250 -0.0182 0.0460 0.4956 -0.1316 0.0844 -0.0210 0.4128 0.2040 -0.0050 -0.0156 0.0074 0.0827 -0.0196 -0.4852 0.1515 -0.1355 0.0629 0.0718 -0.0713 0.0690 0.0141 0.0574 0.0483 443. (0.00251) RY*( 2) C 22 s( 0.00%)p 1.00( 27.48%)d 2.64( 72.51%) -0.0000 0.0001 0.0018 0.0056 0.0007 -0.0033 0.0623 0.0920 0.0025 0.0048 -0.0775 -0.1152 0.0022 -0.0175 0.2733 0.4101 -0.0036 0.1656 0.0003 -0.6886 0.2120 -0.1623 0.2432 -0.1914 0.1171 0.2014 0.0473 444. (0.00155) RY*( 3) C 22 s( 4.01%)p22.69( 91.06%)d 1.23( 4.93%) -0.0000 0.0220 0.1955 0.0283 -0.0252 0.0516 0.5368 -0.1344 0.0934 0.0194 -0.6964 0.0952 0.0339 -0.0056 -0.3072 0.0534 -0.0112 0.1818 -0.0690 0.0680 -0.0187 -0.0179 0.0201 -0.0737 -0.0136 -0.0127 0.0016 445. (0.00034) RY*( 4) C 22 s( 6.52%)p 8.82( 57.50%)d 5.52( 35.99%) -0.0000 -0.0024 0.2110 -0.1435 0.0079 0.0179 0.3397 -0.0873 -0.0394 -0.0040 0.3534 -0.5231 0.0696 -0.0049 0.1163 -0.1817 -0.0124 0.4895 0.0127 0.1892 -0.0292 -0.1639 0.1387 -0.0339 -0.1115 0.0292 -0.1513 446. (0.00031) RY*( 5) C 22 s( 0.08%)p99.99( 84.54%)d99.99( 15.38%) -0.0000 -0.0002 0.0209 -0.0191 0.0012 0.0017 -0.0995 0.0946 0.0678 -0.0000 0.2204 -0.1962 -0.0839 -0.0021 -0.6481 0.4532 0.3201 0.1364 -0.0119 -0.0750 -0.1139 0.1961 -0.1831 0.0406 -0.0935 0.1652 -0.0823 447. (0.00015) RY*( 6) C 22 s( 7.48%)p 5.36( 40.10%)d 7.00( 52.42%) 0.0000 -0.0024 0.2650 -0.0674 -0.0079 -0.0150 -0.2680 -0.1735 0.1598 -0.0079 -0.2751 -0.3508 -0.2450 0.0009 -0.0048 -0.0529 -0.1079 -0.2527 0.0847 -0.1156 -0.0104 -0.1821 0.1229 0.5417 -0.2037 0.1686 -0.1675 448. (0.00009) RY*( 7) C 22 s( 0.07%)p99.99( 58.93%)d99.99( 40.99%) 449. (0.00004) RY*( 8) C 22 s( 6.67%)p 6.78( 45.17%)d 7.23( 48.16%) 450. (0.00002) RY*( 9) C 22 s( 65.42%)p 0.20( 13.33%)d 0.32( 21.25%) 451. (0.00001) RY*(10) C 22 s( 2.17%)p29.91( 65.01%)d15.10( 32.82%) 452. (0.00000) RY*(11) C 22 s( 0.13%)p99.99( 92.09%)d59.67( 7.77%) 453. (0.00000) RY*(12) C 22 s( 0.61%)p99.99( 97.74%)d 2.73( 1.66%) 454. (0.00000) RY*(13) C 22 s( 96.76%)p 0.02( 1.49%)d 0.02( 1.75%) 455. (0.00000) RY*(14) C 22 s( 14.53%)p 0.46( 6.72%)d 5.42( 78.74%) 456. (0.00001) RY*(15) C 22 s( 54.22%)p 0.37( 20.33%)d 0.47( 25.46%) 457. (0.00000) RY*(16) C 22 s( 2.11%)p 6.05( 12.75%)d40.42( 85.14%) 458. (0.00001) RY*(17) C 22 s( 4.48%)p20.03( 89.74%)d 1.29( 5.78%) 459. (0.00000) RY*(18) C 22 s( 3.61%)p 1.91( 6.89%)d24.80( 89.50%) 460. (0.00000) RY*(19) C 22 s( 6.61%)p 3.25( 21.46%)d10.88( 71.93%) 461. (0.00000) RY*(20) C 22 s( 0.34%)p19.33( 6.57%)d99.99( 93.09%) 462. (0.00000) RY*(21) C 22 s( 2.96%)p 3.16( 9.34%)d29.67( 87.70%) 463. (0.00000) RY*(22) C 22 s( 0.43%)p 7.14( 3.08%)d99.99( 96.48%) 464. (0.00036) RY*( 1) H 23 s( 95.79%)p 0.04( 4.21%) -0.0008 0.9784 0.0255 -0.1745 0.0885 0.0623 465. (0.00015) RY*( 2) H 23 s( 66.52%)p 0.50( 33.48%) -0.0116 -0.1107 0.8079 -0.1697 0.5153 0.2014 466. (0.00013) RY*( 3) H 23 s( 0.01%)p 1.00( 99.99%) -0.0004 -0.0049 0.0068 -0.2176 0.2819 -0.9344 467. (0.00006) RY*( 4) H 23 s( 32.27%)p 2.10( 67.73%) 468. (0.00002) RY*( 5) H 23 s( 5.47%)p17.28( 94.53%) 469. (0.00160) RY*( 1) H 24 s( 97.57%)p 0.02( 2.43%) 0.0021 0.9878 0.0029 -0.1034 -0.0251 -0.1137 470. (0.00021) RY*( 2) H 24 s( 48.35%)p 1.07( 51.65%) -0.0032 -0.0349 0.6945 -0.0659 -0.7123 -0.0687 471. (0.00010) RY*( 3) H 24 s( 51.08%)p 0.96( 48.92%) 472. (0.00010) RY*( 4) H 24 s( 2.76%)p35.22( 97.24%) 0.0125 0.1509 0.0685 0.6898 -0.0720 0.7010 473. (0.00003) RY*( 5) H 24 s( 0.28%)p99.99( 99.72%) 474. (0.00162) RY*( 1) H 25 s( 97.66%)p 0.02( 2.34%) 0.0022 0.9882 0.0027 -0.0531 -0.0882 0.1132 475. (0.00021) RY*( 2) H 25 s( 47.92%)p 1.09( 52.08%) -0.0031 -0.0337 0.6914 -0.1092 -0.6546 -0.2835 476. (0.00011) RY*( 3) H 25 s( 17.62%)p 4.67( 82.38%) -0.0091 -0.1051 0.4063 -0.1916 0.0841 0.8832 477. (0.00009) RY*( 4) H 25 s( 36.49%)p 1.74( 63.51%) 478. (0.00003) RY*( 5) H 25 s( 0.35%)p99.99( 99.65%) 479. (0.00311) RY*( 1) O 26 s( 0.04%)p99.99( 96.03%)d99.99( 3.93%) 0.0000 0.0009 0.0012 0.0195 -0.0006 -0.0029 0.1916 -0.0003 -0.0039 0.0034 -0.3279 0.0230 -0.0026 -0.0168 0.9028 -0.0007 0.0134 -0.0293 -0.0264 0.0065 0.0411 -0.1482 -0.0567 -0.0367 -0.0152 -0.0816 -0.0512 480. (0.00130) RY*( 2) O 26 s( 1.01%)p93.48( 94.74%)d 4.19( 4.24%) -0.0000 0.0033 0.1000 0.0106 0.0019 -0.0090 -0.9133 0.1343 0.0137 0.0033 -0.2942 -0.0179 0.0191 0.0008 0.0858 -0.0182 0.0016 0.0898 0.0927 0.0452 0.0347 -0.0142 0.0226 -0.1055 -0.0915 0.0373 -0.0300 481. (0.00069) RY*( 3) O 26 s( 15.75%)p 4.66( 73.35%)d 0.69( 10.90%) 0.0000 -0.0007 0.3925 -0.0579 -0.0015 -0.0043 0.2529 -0.0339 -0.0738 -0.0171 -0.7369 -0.1372 0.1062 0.0025 -0.2899 0.0619 0.0416 0.0426 -0.0012 0.1388 -0.0373 0.2397 0.0019 -0.0120 -0.0331 -0.1633 0.0347 482. (0.00030) RY*( 4) O 26 s( 15.38%)p 1.36( 20.95%)d 4.14( 63.66%) -0.0000 -0.0174 0.3593 -0.1562 -0.0053 -0.0036 0.0246 0.1570 0.1155 -0.0116 0.2636 -0.2812 -0.0249 -0.0106 0.0770 -0.1217 -0.0276 -0.1218 -0.0159 -0.2545 0.0563 0.1791 -0.0404 -0.6758 0.0658 -0.2397 0.0372 483. (0.00012) RY*( 5) O 26 s( 17.57%)p 2.12( 37.21%)d 2.57( 45.22%) -0.0000 0.0013 0.3061 0.2863 0.0077 -0.0041 0.1054 0.3860 -0.1365 0.0335 0.0332 0.3763 0.1921 -0.0013 -0.0616 -0.0134 0.0931 0.4995 -0.1501 -0.1458 -0.0364 -0.3303 0.0411 -0.1270 0.1605 0.0695 -0.0058 484. (0.00010) RY*( 6) O 26 s( 3.44%)p 6.76( 23.25%)d21.32( 73.31%) -0.0000 -0.0039 0.1842 -0.0150 0.0146 -0.0168 -0.0109 -0.3291 -0.0346 0.0264 0.2717 -0.1093 0.1079 0.0298 0.1378 -0.0509 0.0449 0.3866 -0.0421 0.7115 -0.1035 0.1371 -0.0234 -0.1652 0.0135 0.1261 -0.0476 485. (0.00009) RY*( 7) O 26 s( 42.66%)p 0.46( 19.62%)d 0.88( 37.72%) 486. (0.00006) RY*( 8) O 26 s( 15.77%)p 4.12( 64.94%)d 1.22( 19.28%) 487. (0.00004) RY*( 9) O 26 s( 0.41%)p99.99( 44.59%)d99.99( 55.01%) 488. (0.00002) RY*(10) O 26 s( 0.23%)p99.99( 67.97%)d99.99( 31.80%) 489. (0.00002) RY*(11) O 26 s( 2.48%)p35.34( 87.78%)d 3.92( 9.73%) 490. (0.00002) RY*(12) O 26 s( 61.76%)p 0.41( 25.36%)d 0.21( 12.88%) 491. (0.00003) RY*(13) O 26 s( 7.97%)p 2.60( 20.72%)d 8.95( 71.31%) 492. (0.00000) RY*(14) O 26 s( 2.48%)p 3.53( 8.76%)d35.73( 88.75%) 493. (0.00000) RY*(15) O 26 s( 0.38%)p99.99( 98.59%)d 2.74( 1.03%) 494. (0.00000) RY*(16) O 26 s( 1.36%)p 0.76( 1.03%)d71.59( 97.60%) 495. (0.00000) RY*(17) O 26 s( 0.13%)p99.99( 18.31%)d99.99( 81.56%) 496. (0.00000) RY*(18) O 26 s( 0.08%)p57.71( 4.69%)d99.99( 95.23%) 497. (0.00001) RY*(19) O 26 s( 5.12%)p16.41( 83.98%)d 2.13( 10.90%) 498. (0.00000) RY*(20) O 26 s( 6.24%)p 1.27( 7.92%)d13.77( 85.84%) 499. (0.00000) RY*(21) O 26 s( 99.76%)p 0.00( 0.20%)d 0.00( 0.04%) 500. (0.00000) RY*(22) O 26 s( 0.04%)p19.03( 0.84%)d99.99( 99.12%) 501. (0.00122) RY*( 1) H 27 s( 94.43%)p 0.06( 5.57%) -0.0068 0.9714 -0.0245 -0.0684 0.2129 0.0754 502. (0.00075) RY*( 2) H 27 s( 0.02%)p99.99( 99.98%) -0.0004 -0.0062 0.0108 -0.2027 0.2951 -0.9336 503. (0.00035) RY*( 3) H 27 s( 19.86%)p 4.04( 80.14%) -0.0043 0.2125 0.3917 0.5425 -0.6380 -0.3163 504. (0.00011) RY*( 4) H 27 s( 45.44%)p 1.20( 54.56%) 0.0173 0.0095 0.6738 -0.6989 -0.2218 0.0894 505. (0.00002) RY*( 5) H 27 s( 40.31%)p 1.48( 59.69%) 506. (0.00125) RY*( 1) H 28 s( 98.48%)p 0.02( 1.52%) -0.0024 0.9924 0.0055 -0.1150 0.0300 -0.0322 507. (0.00025) RY*( 2) H 28 s( 74.41%)p 0.34( 25.59%) -0.0024 -0.0453 0.8614 -0.4371 -0.0714 0.2445 508. (0.00008) RY*( 3) H 28 s( 26.11%)p 2.83( 73.89%) 509. (0.00005) RY*( 4) H 28 s( 0.28%)p99.99( 99.72%) 510. (0.00006) RY*( 5) H 28 s( 0.76%)p99.99( 99.24%) 511. (0.00263) RY*( 1) H 29 s( 99.89%)p 0.00( 0.11%) -0.0071 0.9994 -0.0005 0.0045 -0.0329 -0.0062 512. (0.00023) RY*( 2) H 29 s( 74.49%)p 0.34( 25.51%) -0.0029 0.0001 0.8631 -0.4588 -0.1067 0.1822 513. (0.00013) RY*( 3) H 29 s( 22.68%)p 3.41( 77.32%) -0.0002 0.0094 0.4762 0.7847 0.3937 -0.0490 514. (0.00011) RY*( 4) H 29 s( 0.07%)p99.99( 99.93%) 0.0052 0.0234 -0.0119 -0.4034 0.7534 -0.5185 515. (0.00005) RY*( 5) H 29 s( 2.90%)p33.49( 97.10%) 516. (0.00258) RY*( 1) H 30 s( 91.87%)p 0.09( 8.13%) 0.0074 0.9584 0.0030 -0.0823 -0.0043 0.2730 517. (0.00052) RY*( 2) H 30 s( 9.60%)p 9.41( 90.40%) 0.0061 0.2580 -0.1716 0.1412 -0.3633 -0.8672 518. (0.00036) RY*( 3) H 30 s( 79.76%)p 0.25( 20.24%) 0.0012 0.0215 0.8928 0.3341 -0.3012 0.0104 519. (0.00017) RY*( 4) H 30 s( 15.72%)p 5.36( 84.28%) 0.0020 0.0174 0.3961 -0.8279 0.2462 -0.3111 520. (0.00003) RY*( 5) H 30 s( 3.10%)p31.25( 96.90%) 521. (0.00084) RY*( 1) H 31 s( 99.14%)p 0.01( 0.86%) -0.0019 0.9957 -0.0005 0.0193 0.0693 0.0584 522. (0.00023) RY*( 2) H 31 s( 1.24%)p79.48( 98.76%) -0.0006 0.0899 0.0659 -0.1022 -0.6040 -0.7825 523. (0.00014) RY*( 3) H 31 s( 87.55%)p 0.14( 12.45%) 0.0064 0.0023 0.9356 -0.1024 -0.2163 0.2594 524. (0.00005) RY*( 4) H 31 s( 10.56%)p 8.47( 89.44%) 525. (0.00004) RY*( 5) H 31 s( 1.56%)p63.22( 98.44%) 526. (0.00066) RY*( 1) H 32 s(100.00%)p 0.00( 0.00%) -0.0015 1.0000 0.0017 -0.0017 -0.0001 -0.0020 527. (0.00019) RY*( 2) H 32 s( 0.00%)p 1.00(100.00%) 0.0002 -0.0019 0.0063 -0.1197 -0.6001 -0.7909 528. (0.00015) RY*( 3) H 32 s( 86.32%)p 0.16( 13.68%) 0.0069 -0.0010 0.9291 0.1550 -0.2750 0.1926 529. (0.00005) RY*( 4) H 32 s( 11.61%)p 7.61( 88.39%) 530. (0.00005) RY*( 5) H 32 s( 2.10%)p46.57( 97.90%) 531. (0.00078) RY*( 1) H 33 s( 95.53%)p 0.05( 4.47%) -0.0030 0.9774 -0.0005 -0.1891 -0.0582 0.0746 532. (0.00011) RY*( 2) H 33 s( 42.68%)p 1.34( 57.32%) 0.0028 -0.0509 0.6513 -0.5058 0.0659 -0.5594 533. (0.00010) RY*( 3) H 33 s( 9.44%)p 9.59( 90.56%) 534. (0.00007) RY*( 4) H 33 s( 40.42%)p 1.47( 59.58%) 535. (0.00003) RY*( 5) H 33 s( 11.95%)p 7.37( 88.05%) 536. (0.00086) RY*( 1) H 34 s( 97.34%)p 0.03( 2.66%) -0.0030 0.9866 0.0060 -0.1590 -0.0252 -0.0267 537. (0.00014) RY*( 2) H 34 s( 45.13%)p 1.22( 54.87%) 0.0000 -0.0943 0.6651 -0.6436 0.2078 0.3022 538. (0.00010) RY*( 3) H 34 s( 2.45%)p39.85( 97.55%) 539. (0.00006) RY*( 4) H 34 s( 53.96%)p 0.85( 46.04%) 540. (0.00005) RY*( 5) H 34 s( 1.14%)p86.35( 98.86%) 541. (0.00087) RY*( 1) H 35 s( 97.53%)p 0.03( 2.47%) -0.0029 0.9875 0.0057 -0.1412 0.0464 0.0514 542. (0.00014) RY*( 2) H 35 s( 45.42%)p 1.20( 54.58%) -0.0003 -0.0918 0.6677 -0.7121 -0.1312 -0.1467 543. (0.00010) RY*( 3) H 35 s( 2.46%)p39.66( 97.54%) 544. (0.00006) RY*( 4) H 35 s( 53.20%)p 0.88( 46.80%) 545. (0.00004) RY*( 5) H 35 s( 1.41%)p69.79( 98.59%) 546. (0.01652) BD*( 1) C 1 - C 2 ( 50.77%) 0.7125* C 1 s( 30.71%)p 2.25( 69.19%)d 0.00( 0.10%) 0.0003 0.5539 0.0178 0.0017 0.0001 -0.8255 0.0103 0.0154 0.0008 0.0834 -0.0013 -0.0009 0.0003 0.0565 -0.0004 -0.0017 -0.0004 -0.0059 0.0006 -0.0033 -0.0002 -0.0001 -0.0001 0.0263 -0.0009 -0.0156 0.0006 ( 49.23%) -0.7016* C 2 s( 31.52%)p 2.17( 68.44%)d 0.00( 0.05%) -0.0001 0.5614 0.0021 -0.0033 -0.0008 0.8211 0.0035 -0.0080 -0.0029 -0.0829 -0.0024 0.0011 0.0002 -0.0571 0.0013 0.0003 0.0002 -0.0023 -0.0018 -0.0029 -0.0006 -0.0101 0.0065 0.0092 0.0109 -0.0088 -0.0042 547. (0.00411) BD*( 1) C 1 - H 33 ( 39.96%) 0.6321* C 1 s( 23.29%)p 3.29( 76.63%)d 0.00( 0.08%) 0.0001 -0.4826 0.0039 0.0009 0.0001 -0.3466 0.0126 -0.0047 0.0008 -0.5957 -0.0110 -0.0013 0.0002 0.5394 0.0066 0.0020 -0.0001 -0.0096 -0.0031 0.0090 0.0022 0.0226 0.0016 0.0097 0.0016 -0.0020 -0.0011 ( 60.04%) -0.7749* H 33 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0005 -0.0003 0.0060 0.0105 -0.0096 548. (0.01069) BD*( 1) C 1 - H 34 ( 39.77%) 0.6306* C 1 s( 22.98%)p 3.35( 76.93%)d 0.00( 0.09%) 0.0001 -0.4794 0.0065 0.0003 -0.0000 -0.3843 0.0130 -0.0027 0.0005 -0.0966 0.0010 -0.0011 -0.0014 -0.7823 -0.0092 -0.0032 -0.0014 -0.0033 -0.0001 -0.0179 -0.0023 -0.0048 -0.0007 -0.0050 0.0016 -0.0223 -0.0013 ( 60.23%) -0.7761* H 34 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0015 -0.0000 0.0070 0.0018 0.0134 549. (0.01004) BD*( 1) C 1 - H 35 ( 39.80%) 0.6308* C 1 s( 23.02%)p 3.34( 76.90%)d 0.00( 0.09%) -0.0001 0.4797 -0.0064 -0.0002 0.0000 0.2204 -0.0143 0.0021 -0.0009 -0.7922 -0.0077 -0.0031 -0.0008 -0.3043 0.0018 -0.0023 -0.0016 -0.0086 -0.0016 -0.0050 0.0003 0.0161 0.0012 -0.0199 -0.0024 -0.0105 0.0010 ( 60.20%) -0.7759* H 35 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0015 0.0000 -0.0042 0.0136 0.0055 550. (0.02477) BD*( 1) C 2 - C 3 ( 49.56%) 0.7040* C 2 s( 33.79%)p 1.96( 66.13%)d 0.00( 0.08%) -0.0000 -0.5813 0.0015 -0.0009 -0.0003 0.4192 0.0148 -0.0062 -0.0013 0.5278 -0.0156 -0.0050 -0.0003 -0.4543 0.0094 0.0046 0.0004 -0.0080 -0.0109 0.0104 0.0075 0.0171 0.0051 -0.0047 0.0046 0.0067 -0.0027 ( 50.44%) -0.7102* C 3 s( 36.14%)p 1.76( 63.76%)d 0.00( 0.11%) -0.0001 -0.6011 0.0046 -0.0007 -0.0009 -0.4547 0.0295 0.0051 0.0016 -0.4928 -0.0071 0.0114 -0.0028 0.4322 0.0008 -0.0092 0.0017 -0.0087 -0.0084 0.0108 0.0052 0.0270 -0.0022 0.0025 0.0012 0.0061 -0.0029 551. (0.02345) BD*( 1) C 2 - C 7 ( 49.46%) 0.7033* C 2 s( 34.58%)p 1.89( 65.35%)d 0.00( 0.07%) -0.0000 -0.5880 0.0019 -0.0023 -0.0005 0.3686 0.0164 -0.0055 -0.0013 -0.6024 0.0132 0.0061 0.0003 0.3925 -0.0122 -0.0037 -0.0000 0.0120 0.0095 -0.0054 -0.0076 0.0148 0.0061 -0.0010 0.0070 0.0077 -0.0003 ( 50.54%) -0.7109* C 7 s( 36.51%)p 1.74( 63.38%)d 0.00( 0.11%) -0.0001 -0.6042 0.0048 -0.0014 -0.0011 -0.4053 0.0318 0.0029 0.0023 0.5738 -0.0002 -0.0115 0.0024 -0.3729 -0.0048 0.0084 -0.0022 0.0114 0.0073 -0.0045 -0.0065 0.0270 -0.0018 0.0056 0.0031 0.0077 -0.0011 552. (0.35511) BD*( 2) C 2 - C 7 ( 48.78%) 0.6984* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0015 -0.0001 -0.0008 -0.0003 -0.1163 -0.0008 -0.0012 -0.0004 -0.5920 -0.0071 -0.0109 -0.0035 -0.7970 -0.0094 -0.0146 -0.0047 0.0082 0.0026 0.0119 0.0050 -0.0026 -0.0026 0.0052 0.0042 0.0023 0.0050 ( 51.22%) -0.7157* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0009 -0.0002 -0.0014 0.0000 -0.1161 -0.0018 -0.0014 -0.0006 -0.5967 -0.0095 -0.0121 -0.0017 -0.7934 -0.0118 -0.0159 -0.0020 0.0004 0.0000 -0.0028 -0.0008 0.0046 0.0016 -0.0080 -0.0025 -0.0136 -0.0040 553. (0.01302) BD*( 1) C 3 - C 4 ( 50.20%) 0.7085* C 3 s( 36.02%)p 1.77( 63.86%)d 0.00( 0.12%) -0.0000 0.5999 -0.0168 -0.0014 0.0000 -0.7922 0.0184 0.0108 -0.0019 0.0618 0.0308 -0.0044 0.0017 0.0717 -0.0257 0.0017 -0.0011 -0.0104 0.0010 -0.0014 -0.0012 -0.0127 0.0087 0.0210 0.0072 -0.0176 -0.0010 ( 49.80%) -0.7057* C 4 s( 36.96%)p 1.70( 62.94%)d 0.00( 0.10%) -0.0000 0.6077 -0.0185 -0.0001 -0.0001 0.7849 -0.0158 -0.0120 0.0013 -0.0930 0.0333 -0.0017 0.0013 -0.0512 -0.0222 0.0034 -0.0011 0.0006 -0.0022 -0.0094 0.0006 -0.0136 0.0074 0.0196 0.0089 -0.0150 -0.0029 554. (0.32374) BD*( 2) C 3 - C 4 ( 51.93%) 0.7206* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0001 -0.0002 -0.0009 -0.0000 0.1184 0.0025 0.0036 -0.0003 0.5904 0.0106 0.0128 0.0005 0.7978 0.0137 0.0169 0.0005 -0.0068 -0.0042 -0.0110 -0.0056 0.0034 0.0013 -0.0051 -0.0022 -0.0047 -0.0000 ( 48.07%) -0.6933* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0001 -0.0034 -0.0004 -0.0005 0.1220 0.0044 0.0031 0.0002 0.5927 0.0092 0.0129 0.0009 0.7955 0.0141 0.0164 0.0010 0.0073 0.0048 0.0068 0.0067 0.0012 -0.0006 -0.0024 0.0008 -0.0092 -0.0013 555. (0.01436) BD*( 1) C 3 - H 32 ( 40.01%) 0.6325* C 3 s( 27.70%)p 2.61( 72.25%)d 0.00( 0.04%) -0.0004 0.5260 0.0178 0.0005 -0.0009 0.3857 0.0102 -0.0001 -0.0018 -0.6350 -0.0081 -0.0003 0.0017 0.4127 0.0044 -0.0000 -0.0010 -0.0094 -0.0075 0.0056 0.0059 -0.0110 -0.0057 -0.0041 -0.0057 -0.0031 -0.0000 ( 59.99%) -0.7746* H 32 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0015 0.0008 -0.0091 0.0156 -0.0102 556. (0.02218) BD*( 1) C 4 - C 5 ( 51.07%) 0.7146* C 4 s( 34.92%)p 1.86( 64.95%)d 0.00( 0.13%) 0.0002 0.5909 -0.0044 0.0008 0.0015 -0.4127 0.0312 0.0030 0.0018 0.5832 0.0007 -0.0094 0.0022 -0.3714 -0.0058 0.0072 -0.0018 -0.0129 -0.0072 0.0051 0.0066 -0.0293 0.0009 -0.0035 -0.0050 -0.0095 0.0016 ( 48.93%) -0.6995* C 5 s( 35.26%)p 1.83( 64.68%)d 0.00( 0.06%) -0.0001 0.5938 0.0039 -0.0000 -0.0001 0.3581 0.0280 -0.0034 -0.0003 -0.6020 0.0028 0.0029 -0.0009 0.3941 -0.0054 -0.0016 0.0003 -0.0102 0.0049 0.0051 -0.0061 -0.0186 -0.0039 -0.0050 0.0057 -0.0051 -0.0032 557. (0.01395) BD*( 1) C 4 - H 31 ( 40.01%) 0.6325* C 4 s( 27.97%)p 2.57( 71.98%)d 0.00( 0.04%) -0.0004 0.5285 0.0192 -0.0008 -0.0012 -0.4428 -0.0111 0.0038 0.0022 -0.5460 -0.0034 -0.0024 0.0017 0.4748 0.0026 0.0000 -0.0018 0.0087 0.0084 -0.0085 -0.0064 -0.0108 -0.0054 0.0024 -0.0042 -0.0038 0.0026 ( 59.99%) -0.7745* H 31 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0015 0.0007 0.0107 0.0132 -0.0121 558. (0.02491) BD*( 1) C 5 - C 6 ( 49.08%) 0.7006* C 5 s( 36.20%)p 1.76( 63.75%)d 0.00( 0.06%) -0.0000 -0.6016 -0.0049 0.0000 -0.0002 -0.3887 -0.0154 0.0016 0.0002 -0.5266 0.0055 0.0018 -0.0015 0.4569 0.0006 -0.0020 0.0008 -0.0090 0.0072 0.0083 -0.0041 0.0175 0.0025 0.0027 -0.0040 0.0026 0.0041 ( 50.92%) -0.7136* C 6 s( 34.97%)p 1.86( 64.90%)d 0.00( 0.12%) -0.0001 -0.5914 -0.0040 -0.0014 -0.0017 0.4626 -0.0270 -0.0029 -0.0011 0.4923 0.0048 -0.0104 0.0024 -0.4379 0.0019 0.0078 -0.0017 -0.0101 -0.0085 0.0127 0.0053 0.0283 -0.0015 0.0002 0.0025 0.0064 -0.0032 559. (0.40112) BD*( 2) C 5 - C 6 ( 53.98%) 0.7347* C 5 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0000 -0.0069 -0.0043 -0.0048 -0.0004 0.1369 0.0084 0.0018 0.0014 0.5939 0.0050 0.0062 0.0014 0.7923 0.0092 0.0092 0.0014 0.0106 -0.0003 0.0095 -0.0017 -0.0034 -0.0055 0.0002 0.0040 -0.0101 0.0021 ( 46.02%) -0.6784* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 -0.0001 0.0046 -0.0027 -0.0011 0.1160 0.0027 0.0034 -0.0015 0.5967 0.0133 0.0086 0.0019 0.7935 0.0125 0.0092 0.0030 -0.0037 0.0003 0.0002 0.0004 -0.0045 -0.0007 0.0088 0.0005 0.0149 0.0028 560. (0.02524) BD*( 1) C 5 - N 10 ( 60.51%) 0.7779* C 5 s( 28.32%)p 2.53( 71.60%)d 0.00( 0.08%) -0.0001 0.5319 -0.0156 -0.0003 -0.0002 -0.8370 0.0236 0.0007 0.0019 0.0841 0.0013 -0.0021 -0.0015 0.0860 -0.0168 0.0010 -0.0009 -0.0046 0.0030 -0.0040 0.0043 -0.0039 -0.0061 0.0200 -0.0102 -0.0133 0.0034 ( 39.49%) -0.6284* N 10 s( 35.78%)p 1.79( 64.06%)d 0.00( 0.16%) -0.0000 0.5982 0.0051 0.0021 0.0001 0.7923 -0.0105 -0.0026 -0.0003 -0.0601 0.0037 0.0037 0.0018 -0.0949 -0.0078 0.0025 0.0005 -0.0098 -0.0001 -0.0200 -0.0001 -0.0058 0.0026 0.0265 0.0034 -0.0184 -0.0008 561. (0.01369) BD*( 1) C 6 - C 7 ( 49.74%) 0.7053* C 6 s( 36.44%)p 1.74( 63.46%)d 0.00( 0.10%) 0.0000 -0.6033 -0.0184 0.0005 0.0002 -0.7897 0.0220 0.0100 -0.0005 0.0718 0.0278 -0.0068 0.0008 0.0613 -0.0247 0.0031 -0.0003 0.0098 0.0001 0.0003 0.0010 0.0140 -0.0085 -0.0179 -0.0084 0.0163 0.0019 ( 50.26%) -0.7089* C 7 s( 35.70%)p 1.80( 64.18%)d 0.00( 0.12%) 0.0000 -0.5973 0.0168 0.0021 0.0002 0.7926 -0.0149 -0.0120 0.0017 -0.0975 0.0345 -0.0027 0.0011 -0.0434 -0.0237 0.0034 -0.0012 0.0001 0.0025 0.0091 -0.0018 0.0131 -0.0090 -0.0232 -0.0058 0.0172 0.0008 562. (0.01350) BD*( 1) C 6 - H 9 ( 39.81%) 0.6310* C 6 s( 28.45%)p 2.51( 71.50%)d 0.00( 0.04%) 0.0004 -0.5331 0.0184 0.0009 0.0013 0.3823 0.0080 -0.0052 -0.0018 -0.6286 -0.0021 0.0010 0.0019 0.4167 0.0013 0.0019 -0.0013 0.0112 0.0064 -0.0061 -0.0058 0.0104 0.0060 0.0007 0.0067 0.0047 -0.0009 ( 60.19%) -0.7758* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 -0.0006 -0.0089 0.0152 -0.0105 563. (0.01463) BD*( 1) C 7 - H 8 ( 40.05%) 0.6329* C 7 s( 27.65%)p 2.62( 72.31%)d 0.00( 0.04%) 0.0004 -0.5255 -0.0177 -0.0006 0.0010 -0.4371 -0.0105 0.0006 0.0014 -0.5510 -0.0057 0.0001 0.0015 0.4778 0.0058 0.0001 -0.0014 -0.0087 -0.0084 0.0081 0.0062 0.0113 0.0055 0.0019 0.0031 0.0007 -0.0013 ( 59.95%) -0.7743* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0016 -0.0008 0.0106 0.0136 -0.0119 564. (0.02199) BD*( 1) N 10 - C 11 ( 39.16%) 0.6258* N 10 s( 31.29%)p 2.19( 68.59%)d 0.00( 0.12%) 0.0000 -0.5593 -0.0107 -0.0004 -0.0001 0.4495 -0.0149 -0.0072 -0.0004 -0.4589 0.0066 0.0033 -0.0017 0.5223 -0.0033 -0.0061 0.0006 0.0028 0.0038 -0.0184 -0.0024 0.0265 -0.0007 -0.0056 0.0024 -0.0109 -0.0013 ( 60.84%) -0.7800* C 11 s( 23.97%)p 3.17( 75.89%)d 0.01( 0.14%) -0.0001 -0.4886 -0.0312 -0.0007 0.0001 -0.4790 0.0150 0.0053 0.0004 0.4936 -0.0125 -0.0018 0.0024 -0.5334 0.0289 -0.0025 -0.0025 0.0156 -0.0030 -0.0200 0.0044 0.0258 0.0016 -0.0013 -0.0039 -0.0022 0.0037 565. (0.01761) BD*( 1) N 10 - H 30 ( 30.55%) 0.5527* N 10 s( 23.47%)p 3.25( 76.35%)d 0.01( 0.18%) 0.0003 -0.4844 0.0081 0.0027 0.0004 0.3980 -0.0148 0.0015 -0.0005 0.7512 -0.0148 -0.0019 -0.0008 -0.2005 0.0112 -0.0036 -0.0006 -0.0201 -0.0045 -0.0065 0.0039 0.0019 0.0016 0.0237 0.0026 0.0275 -0.0019 ( 69.45%) -0.8334* H 30 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0064 -0.0017 -0.0093 -0.0189 0.0016 566. (0.01969) BD*( 1) C 11 - C 12 ( 50.73%) 0.7122* C 11 s( 29.48%)p 2.39( 70.43%)d 0.00( 0.09%) 0.0002 0.5426 0.0182 -0.0003 0.0005 -0.8136 -0.0037 0.0106 0.0004 -0.0340 -0.0109 0.0010 -0.0018 0.2023 0.0082 -0.0025 0.0025 0.0029 -0.0001 -0.0155 -0.0020 -0.0001 -0.0013 0.0221 0.0015 -0.0127 -0.0021 ( 49.27%) -0.7019* C 12 s( 31.40%)p 2.18( 68.55%)d 0.00( 0.05%) 0.0000 0.5603 0.0071 0.0004 -0.0006 0.8059 0.0130 -0.0073 -0.0030 0.0120 -0.0131 -0.0000 0.0013 -0.1882 0.0001 0.0012 -0.0004 -0.0021 -0.0008 -0.0064 -0.0032 0.0053 -0.0024 0.0065 0.0118 -0.0163 -0.0003 567. (0.01820) BD*( 1) C 11 - H 28 ( 40.02%) 0.6326* C 11 s( 23.25%)p 3.30( 76.67%)d 0.00( 0.08%) 0.0001 -0.4820 0.0151 0.0034 0.0005 -0.2994 0.0001 0.0013 0.0012 -0.8210 -0.0134 -0.0052 -0.0004 -0.0515 -0.0091 0.0007 -0.0002 -0.0113 0.0029 0.0041 0.0036 -0.0082 -0.0024 0.0181 -0.0031 0.0150 0.0002 ( 59.98%) -0.7745* H 28 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0027 0.0002 0.0028 0.0183 -0.0009 568. (0.03264) BD*( 1) C 11 - H 29 ( 39.73%) 0.6303* C 11 s( 23.45%)p 3.26( 76.45%)d 0.00( 0.09%) -0.0001 0.4839 -0.0201 0.0037 0.0002 0.1306 -0.0028 0.0032 -0.0021 -0.2804 -0.0103 -0.0031 0.0008 -0.8177 -0.0054 -0.0073 -0.0008 0.0033 0.0010 -0.0066 -0.0006 0.0199 0.0032 -0.0008 0.0025 0.0213 -0.0028 ( 60.27%) -0.7763* H 29 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0074 -0.0002 -0.0008 0.0042 0.0171 569. (0.03002) BD*( 1) C 12 - C 13 ( 50.22%) 0.7086* C 12 s( 32.86%)p 2.04( 67.04%)d 0.00( 0.10%) 0.0001 0.5733 -0.0024 -0.0024 0.0006 -0.4108 -0.0044 0.0055 0.0006 -0.7012 0.0136 0.0088 -0.0013 -0.0978 0.0070 0.0013 -0.0002 0.0147 0.0140 -0.0022 0.0042 0.0072 0.0003 -0.0048 -0.0072 -0.0202 -0.0028 ( 49.78%) -0.7056* C 13 s( 39.40%)p 1.54( 60.52%)d 0.00( 0.08%) 0.0000 0.6277 -0.0014 -0.0005 0.4484 -0.0083 -0.0033 -0.0022 0.6299 0.0277 -0.0079 0.0021 0.0787 0.0112 -0.0005 0.0011 0.0142 0.0100 -0.0028 0.0049 0.0073 -0.0022 -0.0007 -0.0063 -0.0191 0.0024 570. (0.38700) BD*( 2) C 12 - C 13 ( 48.96%) 0.6997* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 0.0006 0.0002 0.0017 0.0007 -0.2233 -0.0043 -0.0035 0.0002 0.2623 0.0053 0.0048 0.0014 -0.9383 -0.0106 -0.0166 -0.0046 -0.0002 0.0002 0.0168 0.0050 0.0084 0.0057 0.0046 0.0020 -0.0007 -0.0005 ( 51.04%) -0.7144* C 13 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0047 -0.0023 -0.0015 -0.2136 -0.0050 -0.0012 -0.0019 0.2649 0.0025 0.0070 0.0002 -0.9397 -0.0089 -0.0175 -0.0058 -0.0072 0.0019 0.0028 -0.0049 -0.0188 -0.0005 -0.0059 -0.0008 -0.0101 0.0005 571. (0.01983) BD*( 1) C 12 - C 17 ( 48.72%) 0.6980* C 12 s( 35.62%)p 1.81( 64.31%)d 0.00( 0.07%) 0.0001 -0.5968 0.0059 -0.0018 -0.0003 0.3617 0.0128 -0.0019 -0.0011 -0.6619 0.0164 0.0035 -0.0004 -0.2715 0.0032 0.0015 -0.0005 0.0085 0.0119 0.0103 0.0023 -0.0102 -0.0058 0.0002 0.0075 0.0143 0.0003 ( 51.28%) -0.7161* C 17 s( 35.39%)p 1.82( 64.50%)d 0.00( 0.11%) -0.0001 -0.5949 0.0043 -0.0019 -0.0015 -0.3922 0.0324 0.0048 0.0018 0.6449 0.0059 -0.0127 0.0027 0.2719 -0.0064 -0.0053 0.0004 0.0067 0.0114 0.0088 0.0012 -0.0172 -0.0017 0.0124 0.0029 0.0199 -0.0033 572. (0.03508) BD*( 1) C 13 - C 14 ( 50.14%) 0.7081* C 13 s( 36.45%)p 1.74( 63.45%)d 0.00( 0.10%) -0.0002 -0.6037 -0.0011 0.0002 0.7769 0.0077 -0.0067 -0.0010 0.0703 -0.0191 0.0022 -0.0017 -0.1597 -0.0063 0.0014 -0.0002 -0.0084 0.0022 0.0105 0.0007 -0.0046 0.0051 -0.0162 -0.0107 0.0203 -0.0047 ( 49.86%) -0.7061* C 14 s( 35.36%)p 1.83( 64.56%)d 0.00( 0.08%) 0.0002 -0.5946 -0.0047 0.0007 -0.0007 -0.7823 -0.0134 0.0103 -0.0050 0.0162 -0.0255 0.0031 -0.0011 0.1798 -0.0047 -0.0016 0.0008 0.0028 -0.0013 0.0116 -0.0005 -0.0040 0.0049 -0.0179 -0.0079 0.0152 -0.0041 573. (0.02085) BD*( 1) C 13 - O 26 ( 66.70%) 0.8167* C 13 s( 23.62%)p 3.23( 76.21%)d 0.01( 0.17%) 0.0001 0.4860 -0.0018 0.0012 0.3857 -0.0308 -0.0048 -0.0049 -0.7256 0.0377 0.0110 0.0024 -0.2897 0.0183 0.0046 0.0016 -0.0033 -0.0209 -0.0090 -0.0035 0.0180 0.0046 -0.0107 -0.0069 -0.0255 0.0044 ( 33.30%) -0.5771* O 26 s( 33.46%)p 1.98( 66.29%)d 0.01( 0.26%) 0.0000 0.5784 -0.0041 -0.0057 0.0001 -0.3680 0.0052 0.0036 0.0023 0.6754 -0.0067 0.0008 -0.0007 0.2669 -0.0022 -0.0002 -0.0008 -0.0363 -0.0022 -0.0181 -0.0007 0.0222 0.0011 -0.0051 -0.0010 -0.0200 -0.0005 574. (0.02557) BD*( 1) C 14 - C 15 ( 49.13%) 0.7010* C 14 s( 40.37%)p 1.48( 59.57%)d 0.00( 0.06%) -0.0000 0.6354 0.0027 -0.0002 -0.0007 -0.4120 0.0120 0.0019 -0.0002 0.5992 0.0066 -0.0061 0.0019 0.2582 -0.0010 -0.0022 0.0006 -0.0094 -0.0090 -0.0079 0.0006 0.0105 0.0013 -0.0033 -0.0058 -0.0129 0.0050 ( 50.87%) -0.7132* C 15 s( 34.18%)p 1.92( 65.68%)d 0.00( 0.14%) 0.0000 0.5846 0.0059 0.0013 0.0015 0.3427 0.0161 -0.0095 0.0025 -0.6826 0.0265 0.0079 -0.0010 -0.2687 0.0037 0.0043 -0.0009 -0.0163 -0.0081 -0.0133 0.0006 0.0179 0.0020 -0.0059 -0.0068 -0.0213 0.0037 575. (0.40194) BD*( 2) C 14 - C 15 ( 51.11%) 0.7149* C 14 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0008 -0.0002 -0.0000 0.0002 0.2103 0.0025 0.0040 -0.0001 -0.2620 -0.0030 -0.0043 -0.0002 0.9415 0.0108 0.0158 0.0010 0.0032 0.0011 0.0017 -0.0027 0.0141 0.0017 0.0043 -0.0000 0.0068 0.0023 ( 48.89%) -0.6992* C 15 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0003 0.0004 -0.0004 -0.0001 0.2120 0.0046 0.0035 0.0006 -0.2634 -0.0057 -0.0043 -0.0009 0.9404 0.0206 0.0155 0.0030 -0.0069 -0.0009 0.0141 0.0018 -0.0096 -0.0014 0.0001 0.0001 -0.0117 -0.0015 576. (0.02894) BD*( 1) C 14 - O 21 ( 67.89%) 0.8239* C 14 s( 23.99%)p 3.16( 75.82%)d 0.01( 0.19%) -0.0001 0.4894 -0.0178 0.0016 -0.0001 -0.4157 0.0049 0.0044 0.0001 -0.7548 0.0399 0.0070 0.0096 -0.1176 0.0098 0.0012 0.0025 0.0285 0.0087 0.0022 0.0046 0.0083 0.0044 -0.0130 -0.0164 -0.0215 -0.0037 ( 32.11%) -0.5667* O 21 s( 33.14%)p 2.02( 66.80%)d 0.00( 0.06%) -0.0000 0.5756 -0.0065 0.0020 0.0000 0.3306 -0.0094 -0.0047 0.0021 0.7356 -0.0112 -0.0041 0.0001 0.1317 -0.0012 -0.0001 -0.0004 0.0060 0.0035 0.0005 0.0013 0.0095 0.0007 -0.0169 -0.0033 -0.0114 -0.0011 577. (0.01465) BD*( 1) C 15 - C 16 ( 49.17%) 0.7012* C 15 s( 36.65%)p 1.73( 63.24%)d 0.00( 0.11%) 0.0001 -0.6052 -0.0173 0.0006 0.0009 -0.3991 -0.0196 0.0107 -0.0008 -0.6793 0.0307 0.0059 0.0004 -0.1000 0.0130 -0.0007 0.0003 -0.0185 -0.0078 0.0045 -0.0046 -0.0076 0.0010 -0.0006 0.0066 0.0228 -0.0016 ( 50.83%) -0.7130* C 16 s( 35.17%)p 1.84( 64.71%)d 0.00( 0.12%) -0.0001 -0.5929 0.0151 0.0000 0.0001 0.4429 -0.0459 0.0031 -0.0010 0.6639 0.0019 0.0130 0.0025 0.0879 0.0109 0.0029 0.0009 -0.0128 -0.0100 0.0038 -0.0049 -0.0132 0.0030 0.0120 0.0036 0.0234 -0.0024 578. (0.01384) BD*( 1) C 15 - H 20 ( 39.42%) 0.6278* C 15 s( 29.02%)p 2.44( 70.93%)d 0.00( 0.04%) -0.0003 0.5384 -0.0188 -0.0007 -0.0006 -0.8226 -0.0063 0.0016 0.0031 -0.0228 -0.0107 0.0039 0.0004 0.1789 -0.0016 0.0008 -0.0006 0.0033 -0.0005 -0.0062 -0.0035 0.0017 -0.0023 0.0114 0.0117 -0.0105 -0.0017 ( 60.58%) -0.7784* H 20 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0012 0.0008 0.0202 0.0003 -0.0045 579. (0.01465) BD*( 1) C 16 - C 17 ( 50.12%) 0.7079* C 16 s( 36.23%)p 1.76( 63.66%)d 0.00( 0.11%) 0.0001 0.6018 -0.0126 -0.0007 -0.0001 0.7783 -0.0203 0.0119 0.0016 0.0397 -0.0396 -0.0044 -0.0017 -0.1644 -0.0067 -0.0040 -0.0009 -0.0039 0.0010 -0.0142 -0.0008 0.0083 -0.0046 0.0159 0.0103 -0.0211 0.0023 ( 49.88%) -0.7063* C 17 s( 36.11%)p 1.77( 63.79%)d 0.00( 0.11%) -0.0000 0.6006 -0.0182 -0.0015 -0.0007 -0.7779 0.0156 0.0108 -0.0004 0.0072 -0.0377 0.0049 -0.0012 0.1753 -0.0143 -0.0013 -0.0003 0.0086 -0.0021 -0.0102 -0.0018 0.0054 -0.0038 0.0159 0.0099 -0.0222 0.0027 580. (0.34320) BD*( 2) C 16 - C 17 ( 49.71%) 0.7050* C 16 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0002 0.0012 0.0010 0.0003 -0.2119 -0.0034 0.0024 -0.0005 0.2656 0.0050 -0.0049 0.0003 -0.9400 -0.0182 0.0167 -0.0009 0.0039 0.0027 -0.0091 -0.0069 0.0052 0.0012 -0.0004 -0.0011 0.0075 0.0035 ( 50.29%) -0.7092* C 17 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0012 0.0019 0.0008 0.0003 -0.2103 -0.0014 -0.0025 -0.0002 0.2672 0.0040 0.0055 0.0002 -0.9400 -0.0133 -0.0186 -0.0015 -0.0013 -0.0018 0.0087 0.0086 0.0076 0.0017 0.0040 0.0025 0.0014 -0.0034 581. (0.01346) BD*( 1) C 16 - H 19 ( 39.62%) 0.6295* C 16 s( 28.49%)p 2.51( 71.47%)d 0.00( 0.04%) 0.0004 -0.5332 -0.0231 -0.0006 -0.0002 0.3872 0.0090 -0.0011 -0.0008 -0.6957 -0.0124 0.0018 0.0017 -0.2837 -0.0054 0.0008 0.0006 0.0112 0.0087 0.0041 0.0027 -0.0075 -0.0052 0.0067 0.0052 0.0047 0.0023 ( 60.38%) -0.7770* H 19 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0006 -0.0011 -0.0093 0.0169 0.0069 582. (0.01401) BD*( 1) C 17 - H 18 ( 39.61%) 0.6294* C 17 s( 28.36%)p 2.52( 71.59%)d 0.00( 0.04%) 0.0004 -0.5323 -0.0187 0.0001 0.0008 -0.4407 -0.0134 0.0021 0.0016 -0.7146 -0.0066 -0.0018 0.0020 -0.1039 0.0021 -0.0004 0.0004 -0.0112 -0.0104 0.0003 -0.0036 -0.0035 -0.0007 0.0044 0.0059 0.0098 0.0027 ( 60.39%) -0.7771* H 18 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0012 -0.0009 0.0112 0.0172 0.0025 583. (0.00959) BD*( 1) O 21 - C 22 ( 31.03%) 0.5571* O 21 s( 29.13%)p 2.43( 70.80%)d 0.00( 0.08%) -0.0001 0.5393 -0.0210 -0.0010 -0.0001 -0.8227 0.0115 0.0085 0.0020 -0.0792 0.0272 -0.0019 -0.0029 0.1542 0.0052 -0.0024 -0.0012 -0.0063 -0.0002 -0.0115 -0.0002 0.0030 -0.0012 0.0199 0.0024 -0.0130 0.0010 ( 68.97%) -0.8305* C 22 s( 21.87%)p 3.56( 77.91%)d 0.01( 0.22%) 0.0001 0.4655 -0.0451 -0.0001 -0.0010 0.8593 -0.0548 -0.0066 0.0008 0.1191 0.0186 -0.0081 0.0004 -0.1511 0.0168 -0.0009 -0.0000 0.0101 0.0010 -0.0135 -0.0034 -0.0009 -0.0009 0.0356 0.0099 -0.0217 -0.0040 584. (0.00867) BD*( 1) C 22 - H 23 ( 40.35%) 0.6352* C 22 s( 25.60%)p 2.90( 74.34%)d 0.00( 0.06%) -0.0001 0.5059 -0.0024 0.0022 0.0002 -0.1930 -0.0013 -0.0025 -0.0003 -0.8188 -0.0141 -0.0012 -0.0018 -0.1883 -0.0037 0.0002 -0.0005 0.0089 -0.0031 0.0038 -0.0019 0.0068 0.0051 -0.0186 -0.0054 -0.0065 -0.0049 ( 59.65%) -0.7723* H 23 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0007 -0.0002 0.0044 0.0221 0.0052 585. (0.01834) BD*( 1) C 22 - H 24 ( 40.82%) 0.6389* C 22 s( 26.35%)p 2.79( 73.59%)d 0.00( 0.06%) -0.0000 -0.5131 -0.0126 0.0010 -0.0002 0.1532 -0.0119 0.0021 0.0012 -0.1624 -0.0105 0.0040 0.0021 -0.8281 -0.0071 -0.0036 0.0010 0.0029 -0.0014 0.0072 -0.0005 -0.0071 -0.0028 0.0042 -0.0015 -0.0202 -0.0078 ( 59.18%) -0.7693* H 24 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0042 0.0002 -0.0044 0.0027 0.0215 586. (0.01830) BD*( 1) C 22 - H 25 ( 40.82%) 0.6389* C 22 s( 26.35%)p 2.79( 73.59%)d 0.00( 0.06%) -0.0000 -0.5132 -0.0127 0.0010 -0.0002 0.4394 -0.0094 0.0038 0.0010 -0.5363 -0.0139 0.0018 0.0024 0.5048 0.0048 0.0039 -0.0003 0.0140 0.0021 -0.0130 -0.0030 0.0119 0.0076 0.0055 0.0011 -0.0011 -0.0010 ( 59.18%) -0.7693* H 25 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0043 0.0002 -0.0120 0.0126 -0.0137 587. (0.01300) BD*( 1) O 26 - H 27 ( 24.80%) 0.4980* O 26 s( 21.72%)p 3.59( 77.93%)d 0.02( 0.35%) 0.0002 -0.4660 -0.0035 0.0019 0.0002 0.5651 0.0001 -0.0095 -0.0013 0.6725 -0.0253 0.0042 -0.0007 0.0826 -0.0076 0.0019 0.0002 -0.0440 -0.0029 0.0030 -0.0013 0.0009 0.0004 -0.0250 0.0018 0.0303 -0.0002 ( 75.20%) -0.8672* H 27 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0057 0.0002 -0.0205 -0.0129 0.0008 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 ======================================================================================== 3. BD ( 1) C 1 - H 34 27.1 13.9 25.9 14.7 1.3 -- -- -- 4. BD ( 1) C 1 - H 35 110.3 285.8 110.3 284.5 1.2 -- -- -- 7. BD ( 2) C 2 - C 7 118.3 123.8 142.9 259.1 89.9 37.5 79.1 90.2 8. BD ( 1) C 3 - C 4 85.6 174.4 86.5 173.3 1.5 95.3 355.5 1.4 9. BD ( 2) C 3 - C 4 85.6 174.4 142.9 258.6 90.0 142.7 258.1 90.3 13. BD ( 1) C 5 - C 6 123.8 49.3 124.7 52.3 2.7 -- -- -- 14. BD ( 2) C 5 - C 6 123.8 49.3 142.4 256.2 90.6 37.7 79.0 90.0 15. BD ( 1) C 5 - N 10 82.8 174.6 85.1 174.2 2.4 97.3 356.3 1.6 16. BD ( 1) C 6 - C 7 93.7 354.0 93.0 353.0 1.3 85.2 175.2 1.6 19. BD ( 1) N 10 - C 11 129.3 134.3 -- -- -- 52.5 313.6 1.9 21. BD ( 1) C 11 - C 12 76.7 181.1 75.4 183.2 2.5 103.0 0.0 1.1 22. BD ( 1) C 11 - H 28 87.0 71.5 86.1 70.5 1.3 -- -- -- 23. BD ( 1) C 11 - H 29 160.9 292.8 158.9 293.7 2.0 -- -- -- 24. BD ( 1) C 12 - C 13 96.6 237.8 96.4 239.0 1.2 83.4 56.3 1.5 25. BD ( 2) C 12 - C 13 96.6 237.8 159.7 130.1 89.8 160.0 128.9 89.9 26. BD ( 1) C 12 - C 17 70.3 120.1 -- -- -- 109.6 298.9 1.2 27. BD ( 1) C 13 - C 14 77.7 181.4 78.1 183.8 2.3 -- -- -- 28. BD ( 1) C 13 - O 26 109.2 298.9 109.3 297.1 1.7 -- -- -- 29. BD ( 1) C 14 - C 15 70.6 119.4 70.5 123.5 3.9 -- -- -- 30. BD ( 2) C 14 - C 15 70.6 119.4 19.6 308.8 89.9 19.8 308.8 89.9 31. BD ( 1) C 14 - O 21 98.9 244.5 97.3 239.8 4.8 80.6 66.1 1.7 32. BD ( 1) C 15 - C 16 83.2 58.0 -- -- -- 97.4 239.6 1.7 33. BD ( 1) C 15 - H 20 77.5 180.8 77.9 182.0 1.2 -- -- -- 34. BD ( 1) C 16 - C 17 102.3 1.1 102.9 359.6 1.6 -- -- -- 35. BD ( 2) C 16 - C 17 102.3 1.1 160.1 128.7 90.1 160.2 127.8 90.2 38. BD ( 1) O 21 - C 22 79.4 185.6 79.0 184.1 1.5 99.5 9.2 3.8 40. BD ( 1) C 22 - H 24 15.9 138.4 14.8 130.9 2.3 -- -- -- 41. BD ( 1) C 22 - H 25 125.4 131.1 126.3 128.5 2.2 -- -- -- 42. BD ( 1) O 26 - H 27 94.1 226.4 95.2 229.6 3.4 -- -- -- 61. LP ( 1) N 10 -- -- 30.1 102.2 -- -- -- -- 62. LP ( 1) O 21 -- -- 109.3 303.1 -- -- -- -- 63. LP ( 2) O 21 -- -- 19.3 307.8 -- -- -- -- 64. LP ( 1) O 26 -- -- 104.5 350.7 -- -- -- -- 65. LP ( 2) O 26 -- -- 19.4 304.7 -- -- -- -- 552. BD*( 2) C 2 - C 7 118.3 123.8 142.9 259.1 89.9 37.5 79.1 90.2 554. BD*( 2) C 3 - C 4 85.6 174.4 142.9 258.6 90.0 142.7 258.1 90.3 559. BD*( 2) C 5 - C 6 123.8 49.3 142.4 256.2 90.6 37.7 79.0 90.0 570. BD*( 2) C 12 - C 13 96.6 237.8 159.7 130.1 89.8 160.0 128.9 89.9 575. BD*( 2) C 14 - C 15 70.6 119.4 19.6 308.8 89.9 19.8 308.8 89.9 580. BD*( 2) C 16 - C 17 102.3 1.1 160.1 128.7 90.1 160.2 127.8 90.2 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 /110. RY*( 1) C 3 1.47 1.91 0.047 1. BD ( 1) C 1 - C 2 /198. RY*( 1) C 7 1.32 1.92 0.045 1. BD ( 1) C 1 - C 2 /543. RY*( 3) H 35 3.17 1.47 0.061 1. BD ( 1) C 1 - C 2 /548. BD*( 1) C 1 - H 34 0.51 1.02 0.020 1. BD ( 1) C 1 - C 2 /549. BD*( 1) C 1 - H 35 0.51 1.02 0.020 1. BD ( 1) C 1 - C 2 /550. BD*( 1) C 2 - C 3 1.95 1.20 0.043 1. BD ( 1) C 1 - C 2 /551. BD*( 1) C 2 - C 7 2.13 1.22 0.045 1. BD ( 1) C 1 - C 2 /553. BD*( 1) C 3 - C 4 2.48 1.21 0.049 1. BD ( 1) C 1 - C 2 /561. BD*( 1) C 6 - C 7 2.61 1.20 0.050 1. BD ( 1) C 1 - C 2 /586. BD*( 1) C 22 - H 25 0.69 1.32 0.027 1. BD ( 1) C 1 - C 2 /587. BD*( 1) O 26 - H 27 1.13 1.80 0.040 2. BD ( 1) C 1 - H 33 / 89. RY*( 2) C 2 0.70 1.69 0.031 2. BD ( 1) C 1 - H 33 /550. BD*( 1) C 2 - C 3 4.46 1.08 0.062 3. BD ( 1) C 1 - H 34 / 90. RY*( 3) C 2 0.68 1.24 0.026 3. BD ( 1) C 1 - H 34 /543. RY*( 3) H 35 13.80 1.34 0.122 3. BD ( 1) C 1 - H 34 /544. RY*( 4) H 35 1.04 2.45 0.045 3. BD ( 1) C 1 - H 34 /545. RY*( 5) H 35 1.96 3.42 0.074 3. BD ( 1) C 1 - H 34 /551. BD*( 1) C 2 - C 7 1.83 1.09 0.040 3. BD ( 1) C 1 - H 34 /552. BD*( 2) C 2 - C 7 3.33 0.54 0.042 3. BD ( 1) C 1 - H 34 /574. BD*( 1) C 14 - C 15 1.70 1.19 0.040 3. BD ( 1) C 1 - H 34 /579. BD*( 1) C 16 - C 17 0.52 1.11 0.022 3. BD ( 1) C 1 - H 34 /580. BD*( 2) C 16 - C 17 1.48 0.59 0.029 3. BD ( 1) C 1 - H 34 /585. BD*( 1) C 22 - H 24 2.22 1.01 0.042 3. BD ( 1) C 1 - H 34 /586. BD*( 1) C 22 - H 25 4.05 1.20 0.062 3. BD ( 1) C 1 - H 34 /587. BD*( 1) O 26 - H 27 6.40 1.67 0.092 4. BD ( 1) C 1 - H 35 / 90. RY*( 3) C 2 0.70 1.24 0.026 4. BD ( 1) C 1 - H 35 /543. RY*( 3) H 35 7.16 1.34 0.088 4. BD ( 1) C 1 - H 35 /544. RY*( 4) H 35 0.58 2.45 0.034 4. BD ( 1) C 1 - H 35 /545. RY*( 5) H 35 1.06 3.42 0.054 4. BD ( 1) C 1 - H 35 /551. BD*( 1) C 2 - C 7 2.14 1.09 0.043 4. BD ( 1) C 1 - H 35 /552. BD*( 2) C 2 - C 7 2.94 0.54 0.039 4. BD ( 1) C 1 - H 35 /574. BD*( 1) C 14 - C 15 1.01 1.19 0.031 4. BD ( 1) C 1 - H 35 /580. BD*( 2) C 16 - C 17 0.88 0.59 0.022 4. BD ( 1) C 1 - H 35 /585. BD*( 1) C 22 - H 24 1.32 1.01 0.033 4. BD ( 1) C 1 - H 35 /586. BD*( 1) C 22 - H 25 2.40 1.20 0.048 4. BD ( 1) C 1 - H 35 /587. BD*( 1) O 26 - H 27 3.80 1.67 0.071 5. BD ( 1) C 2 - C 3 / 66. RY*( 1) C 1 1.26 1.39 0.038 5. BD ( 1) C 2 - C 3 /132. RY*( 1) C 4 1.12 1.98 0.042 5. BD ( 1) C 2 - C 3 /133. RY*( 2) C 4 1.96 1.92 0.055 5. BD ( 1) C 2 - C 3 /198. RY*( 1) C 7 1.16 1.97 0.043 5. BD ( 1) C 2 - C 3 /199. RY*( 2) C 7 0.70 1.81 0.032 5. BD ( 1) C 2 - C 3 /546. BD*( 1) C 1 - C 2 1.66 1.10 0.038 5. BD ( 1) C 2 - C 3 /547. BD*( 1) C 1 - H 33 0.75 1.08 0.026 5. BD ( 1) C 2 - C 3 /551. BD*( 1) C 2 - C 7 3.40 1.28 0.059 5. BD ( 1) C 2 - C 3 /553. BD*( 1) C 3 - C 4 3.26 1.27 0.058 5. BD ( 1) C 2 - C 3 /555. BD*( 1) C 3 - H 32 1.00 1.12 0.030 5. BD ( 1) C 2 - C 3 /557. BD*( 1) C 4 - H 31 2.40 1.11 0.046 5. BD ( 1) C 2 - C 3 /563. BD*( 1) C 7 - H 8 2.86 1.12 0.051 6. BD ( 1) C 2 - C 7 / 66. RY*( 1) C 1 0.78 1.40 0.030 6. BD ( 1) C 2 - C 7 /110. RY*( 1) C 3 1.18 1.97 0.043 6. BD ( 1) C 2 - C 7 /111. RY*( 2) C 3 0.55 1.86 0.029 6. BD ( 1) C 2 - C 7 /176. RY*( 1) C 6 1.62 2.00 0.051 6. BD ( 1) C 2 - C 7 /177. RY*( 2) C 6 0.87 1.73 0.035 6. BD ( 1) C 2 - C 7 /178. RY*( 3) C 6 0.93 1.69 0.036 6. BD ( 1) C 2 - C 7 /546. BD*( 1) C 1 - C 2 1.88 1.11 0.041 6. BD ( 1) C 2 - C 7 /550. BD*( 1) C 2 - C 3 3.44 1.27 0.059 6. BD ( 1) C 2 - C 7 /555. BD*( 1) C 3 - H 32 2.72 1.12 0.049 6. BD ( 1) C 2 - C 7 /561. BD*( 1) C 6 - C 7 3.24 1.27 0.057 6. BD ( 1) C 2 - C 7 /562. BD*( 1) C 6 - H 9 2.17 1.13 0.044 6. BD ( 1) C 2 - C 7 /563. BD*( 1) C 7 - H 8 1.09 1.12 0.031 7. BD ( 2) C 2 - C 7 / 67. RY*( 2) C 1 0.58 1.30 0.027 7. BD ( 2) C 2 - C 7 /112. RY*( 3) C 3 1.63 1.01 0.040 7. BD ( 2) C 2 - C 7 /180. RY*( 5) C 6 0.53 2.36 0.034 7. BD ( 2) C 2 - C 7 /548. BD*( 1) C 1 - H 34 3.08 0.63 0.043 7. BD ( 2) C 2 - C 7 /549. BD*( 1) C 1 - H 35 2.87 0.63 0.041 7. BD ( 2) C 2 - C 7 /554. BD*( 2) C 3 - C 4 21.79 0.28 0.070 7. BD ( 2) C 2 - C 7 /559. BD*( 2) C 5 - C 6 17.50 0.28 0.063 8. BD ( 1) C 3 - C 4 / 88. RY*( 1) C 2 1.17 2.07 0.044 8. BD ( 1) C 3 - C 4 / 89. RY*( 2) C 2 1.28 1.89 0.044 8. BD ( 1) C 3 - C 4 /155. RY*( 2) C 5 2.51 2.08 0.065 8. BD ( 1) C 3 - C 4 /546. BD*( 1) C 1 - C 2 3.56 1.12 0.056 8. BD ( 1) C 3 - C 4 /550. BD*( 1) C 2 - C 3 3.53 1.28 0.060 8. BD ( 1) C 3 - C 4 /555. BD*( 1) C 3 - H 32 1.00 1.13 0.030 8. BD ( 1) C 3 - C 4 /556. BD*( 1) C 4 - C 5 3.18 1.25 0.056 8. BD ( 1) C 3 - C 4 /557. BD*( 1) C 4 - H 31 1.28 1.12 0.034 8. BD ( 1) C 3 - C 4 /560. BD*( 1) C 5 - N 10 3.59 1.14 0.057 9. BD ( 2) C 3 - C 4 /552. BD*( 2) C 2 - C 7 17.09 0.29 0.064 9. BD ( 2) C 3 - C 4 /559. BD*( 2) C 5 - C 6 20.61 0.28 0.070 9. BD ( 2) C 3 - C 4 /574. BD*( 1) C 14 - C 15 0.81 0.94 0.026 9. BD ( 2) C 3 - C 4 /580. BD*( 2) C 16 - C 17 1.24 0.34 0.019 9. BD ( 2) C 3 - C 4 /585. BD*( 1) C 22 - H 24 1.10 0.76 0.028 9. BD ( 2) C 3 - C 4 /586. BD*( 1) C 22 - H 25 1.90 0.95 0.040 9. BD ( 2) C 3 - C 4 /587. BD*( 1) O 26 - H 27 2.80 1.42 0.060 10. BD ( 1) C 3 - H 32 / 88. RY*( 1) C 2 1.82 1.89 0.052 10. BD ( 1) C 3 - H 32 /132. RY*( 1) C 4 1.51 1.81 0.047 10. BD ( 1) C 3 - H 32 /137. RY*( 6) C 4 0.51 2.45 0.032 10. BD ( 1) C 3 - H 32 /550. BD*( 1) C 2 - C 3 0.73 1.09 0.025 10. BD ( 1) C 3 - H 32 /551. BD*( 1) C 2 - C 7 4.16 1.10 0.061 10. BD ( 1) C 3 - H 32 /553. BD*( 1) C 3 - C 4 0.68 1.10 0.025 10. BD ( 1) C 3 - H 32 /556. BD*( 1) C 4 - C 5 4.06 1.07 0.059 10. BD ( 1) C 3 - H 32 /557. BD*( 1) C 4 - H 31 0.52 0.94 0.020 11. BD ( 1) C 4 - C 5 /110. RY*( 1) C 3 1.11 1.97 0.042 11. BD ( 1) C 4 - C 5 /111. RY*( 2) C 3 2.01 1.86 0.055 11. BD ( 1) C 4 - C 5 /176. RY*( 1) C 6 0.82 2.00 0.036 11. BD ( 1) C 4 - C 5 /231. RY*( 2) N 10 0.80 1.65 0.033 11. BD ( 1) C 4 - C 5 /553. BD*( 1) C 3 - C 4 3.06 1.28 0.056 11. BD ( 1) C 4 - C 5 /555. BD*( 1) C 3 - H 32 2.28 1.12 0.045 11. BD ( 1) C 4 - C 5 /557. BD*( 1) C 4 - H 31 0.93 1.11 0.029 11. BD ( 1) C 4 - C 5 /558. BD*( 1) C 5 - C 6 3.84 1.25 0.062 11. BD ( 1) C 4 - C 5 /560. BD*( 1) C 5 - N 10 1.37 1.13 0.035 11. BD ( 1) C 4 - C 5 /562. BD*( 1) C 6 - H 9 2.65 1.13 0.049 11. BD ( 1) C 4 - C 5 /564. BD*( 1) N 10 - C 11 3.07 1.03 0.050 12. BD ( 1) C 4 - H 31 /110. RY*( 1) C 3 1.22 1.80 0.042 12. BD ( 1) C 4 - H 31 /115. RY*( 6) C 3 0.54 2.42 0.032 12. BD ( 1) C 4 - H 31 /154. RY*( 1) C 5 1.43 1.88 0.046 12. BD ( 1) C 4 - H 31 /162. RY*( 9) C 5 0.59 2.48 0.034 12. BD ( 1) C 4 - H 31 /550. BD*( 1) C 2 - C 3 3.83 1.09 0.058 12. BD ( 1) C 4 - H 31 /553. BD*( 1) C 3 - C 4 0.85 1.10 0.027 12. BD ( 1) C 4 - H 31 /555. BD*( 1) C 3 - H 32 0.51 0.95 0.020 12. BD ( 1) C 4 - H 31 /558. BD*( 1) C 5 - C 6 4.33 1.08 0.061 12. BD ( 1) C 4 - H 31 /560. BD*( 1) C 5 - N 10 0.73 0.96 0.024 12. BD ( 1) C 4 - H 31 /587. BD*( 1) O 26 - H 27 0.56 1.69 0.028 13. BD ( 1) C 5 - C 6 / 71. RY*( 6) C 1 0.52 2.69 0.033 13. BD ( 1) C 5 - C 6 / 72. RY*( 7) C 1 0.62 1.97 0.031 13. BD ( 1) C 5 - C 6 / 74. RY*( 9) C 1 0.61 2.93 0.038 13. BD ( 1) C 5 - C 6 /132. RY*( 1) C 4 1.26 1.98 0.045 13. BD ( 1) C 5 - C 6 /133. RY*( 2) C 4 0.58 1.91 0.030 13. BD ( 1) C 5 - C 6 /198. RY*( 1) C 7 1.18 1.97 0.043 13. BD ( 1) C 5 - C 6 /199. RY*( 2) C 7 1.69 1.80 0.050 13. BD ( 1) C 5 - C 6 /231. RY*( 2) N 10 0.85 1.64 0.034 13. BD ( 1) C 5 - C 6 /253. RY*( 2) C 11 0.77 1.70 0.032 13. BD ( 1) C 5 - C 6 /543. RY*( 3) H 35 0.81 1.52 0.032 13. BD ( 1) C 5 - C 6 /545. RY*( 5) H 35 1.48 3.60 0.066 13. BD ( 1) C 5 - C 6 /556. BD*( 1) C 4 - C 5 3.92 1.23 0.062 13. BD ( 1) C 5 - C 6 /557. BD*( 1) C 4 - H 31 2.39 1.10 0.046 13. BD ( 1) C 5 - C 6 /560. BD*( 1) C 5 - N 10 1.56 1.12 0.037 13. BD ( 1) C 5 - C 6 /561. BD*( 1) C 6 - C 7 3.16 1.25 0.056 13. BD ( 1) C 5 - C 6 /562. BD*( 1) C 6 - H 9 1.17 1.11 0.032 13. BD ( 1) C 5 - C 6 /563. BD*( 1) C 7 - H 8 1.96 1.11 0.042 13. BD ( 1) C 5 - C 6 /565. BD*( 1) N 10 - H 30 1.60 1.09 0.037 13. BD ( 1) C 5 - C 6 /574. BD*( 1) C 14 - C 15 2.64 1.37 0.054 13. BD ( 1) C 5 - C 6 /579. BD*( 1) C 16 - C 17 0.87 1.29 0.030 13. BD ( 1) C 5 - C 6 /580. BD*( 2) C 16 - C 17 2.11 0.77 0.039 13. BD ( 1) C 5 - C 6 /585. BD*( 1) C 22 - H 24 3.36 1.18 0.056 13. BD ( 1) C 5 - C 6 /586. BD*( 1) C 22 - H 25 6.28 1.37 0.083 13. BD ( 1) C 5 - C 6 /587. BD*( 1) O 26 - H 27 10.38 1.85 0.124 14. BD ( 2) C 5 - C 6 /134. RY*( 3) C 4 1.46 0.86 0.035 14. BD ( 2) C 5 - C 6 /200. RY*( 3) C 7 1.22 0.85 0.032 14. BD ( 2) C 5 - C 6 /230. RY*( 1) N 10 0.87 1.04 0.029 14. BD ( 2) C 5 - C 6 /552. BD*( 2) C 2 - C 7 22.24 0.29 0.072 14. BD ( 2) C 5 - C 6 /554. BD*( 2) C 3 - C 4 16.72 0.28 0.062 14. BD ( 2) C 5 - C 6 /565. BD*( 1) N 10 - H 30 0.81 0.66 0.023 15. BD ( 1) C 5 - N 10 /132. RY*( 1) C 4 0.94 2.09 0.040 15. BD ( 1) C 5 - N 10 /176. RY*( 1) C 6 0.53 2.10 0.030 15. BD ( 1) C 5 - N 10 /253. RY*( 2) C 11 0.57 1.81 0.029 15. BD ( 1) C 5 - N 10 /255. RY*( 4) C 11 0.56 1.75 0.028 15. BD ( 1) C 5 - N 10 /553. BD*( 1) C 3 - C 4 1.41 1.38 0.039 15. BD ( 1) C 5 - N 10 /556. BD*( 1) C 4 - C 5 1.42 1.34 0.039 15. BD ( 1) C 5 - N 10 /558. BD*( 1) C 5 - C 6 1.62 1.35 0.042 15. BD ( 1) C 5 - N 10 /561. BD*( 1) C 6 - C 7 1.33 1.37 0.038 15. BD ( 1) C 5 - N 10 /564. BD*( 1) N 10 - C 11 0.77 1.13 0.026 15. BD ( 1) C 5 - N 10 /566. BD*( 1) C 11 - C 12 0.86 1.19 0.029 16. BD ( 1) C 6 - C 7 / 88. RY*( 1) C 2 1.12 2.06 0.043 16. BD ( 1) C 6 - C 7 / 89. RY*( 2) C 2 1.57 1.88 0.049 16. BD ( 1) C 6 - C 7 /154. RY*( 1) C 5 2.06 2.06 0.058 16. BD ( 1) C 6 - C 7 /546. BD*( 1) C 1 - C 2 3.76 1.11 0.058 16. BD ( 1) C 6 - C 7 /551. BD*( 1) C 2 - C 7 3.57 1.28 0.060 16. BD ( 1) C 6 - C 7 /558. BD*( 1) C 5 - C 6 3.38 1.25 0.058 16. BD ( 1) C 6 - C 7 /560. BD*( 1) C 5 - N 10 4.16 1.14 0.061 16. BD ( 1) C 6 - C 7 /562. BD*( 1) C 6 - H 9 1.22 1.13 0.033 16. BD ( 1) C 6 - C 7 /563. BD*( 1) C 7 - H 8 0.91 1.12 0.029 17. BD ( 1) C 6 - H 9 /154. RY*( 1) C 5 0.53 1.88 0.028 17. BD ( 1) C 6 - H 9 /155. RY*( 2) C 5 1.49 1.89 0.048 17. BD ( 1) C 6 - H 9 /158. RY*( 5) C 5 0.53 2.71 0.034 17. BD ( 1) C 6 - H 9 /198. RY*( 1) C 7 1.33 1.81 0.044 17. BD ( 1) C 6 - H 9 /551. BD*( 1) C 2 - C 7 3.80 1.11 0.058 17. BD ( 1) C 6 - H 9 /556. BD*( 1) C 4 - C 5 4.14 1.07 0.059 17. BD ( 1) C 6 - H 9 /558. BD*( 1) C 5 - C 6 0.66 1.08 0.024 17. BD ( 1) C 6 - H 9 /560. BD*( 1) C 5 - N 10 0.58 0.96 0.021 17. BD ( 1) C 6 - H 9 /561. BD*( 1) C 6 - C 7 0.80 1.09 0.027 18. BD ( 1) C 7 - H 8 / 88. RY*( 1) C 2 1.86 1.88 0.053 18. BD ( 1) C 7 - H 8 / 91. RY*( 4) C 2 0.53 2.96 0.036 18. BD ( 1) C 7 - H 8 /176. RY*( 1) C 6 1.41 1.82 0.045 18. BD ( 1) C 7 - H 8 /550. BD*( 1) C 2 - C 3 4.37 1.09 0.062 18. BD ( 1) C 7 - H 8 /551. BD*( 1) C 2 - C 7 0.80 1.10 0.027 18. BD ( 1) C 7 - H 8 /558. BD*( 1) C 5 - C 6 3.97 1.07 0.058 18. BD ( 1) C 7 - H 8 /561. BD*( 1) C 6 - C 7 0.56 1.09 0.022 18. BD ( 1) C 7 - H 8 /562. BD*( 1) C 6 - H 9 0.51 0.95 0.020 19. BD ( 1) N 10 - C 11 /154. RY*( 1) C 5 0.67 2.10 0.034 19. BD ( 1) N 10 - C 11 /155. RY*( 2) C 5 1.35 2.10 0.048 19. BD ( 1) N 10 - C 11 /275. RY*( 2) C 12 0.92 1.73 0.036 19. BD ( 1) N 10 - C 11 /556. BD*( 1) C 4 - C 5 2.60 1.28 0.052 19. BD ( 1) N 10 - C 11 /560. BD*( 1) C 5 - N 10 0.97 1.17 0.030 19. BD ( 1) N 10 - C 11 /566. BD*( 1) C 11 - C 12 0.55 1.13 0.022 19. BD ( 1) N 10 - C 11 /570. BD*( 2) C 12 - C 13 1.32 0.74 0.031 19. BD ( 1) N 10 - C 11 /571. BD*( 1) C 12 - C 17 1.07 1.29 0.033 19. BD ( 1) N 10 - C 11 /587. BD*( 1) O 26 - H 27 0.70 1.90 0.032 20. BD ( 1) N 10 - H 30 /154. RY*( 1) C 5 1.50 1.99 0.049 20. BD ( 1) N 10 - H 30 /157. RY*( 4) C 5 0.70 1.59 0.030 20. BD ( 1) N 10 - H 30 /252. RY*( 1) C 11 0.76 1.50 0.030 20. BD ( 1) N 10 - H 30 /558. BD*( 1) C 5 - C 6 4.23 1.19 0.063 20. BD ( 1) N 10 - H 30 /559. BD*( 2) C 5 - C 6 0.77 0.66 0.022 20. BD ( 1) N 10 - H 30 /567. BD*( 1) C 11 - H 28 1.68 1.01 0.037 21. BD ( 1) C 11 - C 12 /230. RY*( 1) N 10 0.65 1.44 0.027 21. BD ( 1) C 11 - C 12 /296. RY*( 1) C 13 1.52 1.88 0.048 21. BD ( 1) C 11 - C 12 /383. RY*( 1) C 17 1.42 1.98 0.048 21. BD ( 1) C 11 - C 12 /560. BD*( 1) C 5 - N 10 2.76 1.09 0.049 21. BD ( 1) C 11 - C 12 /567. BD*( 1) C 11 - H 28 0.52 1.02 0.021 21. BD ( 1) C 11 - C 12 /569. BD*( 1) C 12 - C 13 2.18 1.18 0.045 21. BD ( 1) C 11 - C 12 /571. BD*( 1) C 12 - C 17 2.31 1.20 0.047 21. BD ( 1) C 11 - C 12 /572. BD*( 1) C 13 - C 14 2.87 1.16 0.052 21. BD ( 1) C 11 - C 12 /579. BD*( 1) C 16 - C 17 2.07 1.25 0.046 22. BD ( 1) C 11 - H 28 /565. BD*( 1) N 10 - H 30 2.82 0.92 0.046 22. BD ( 1) C 11 - H 28 /569. BD*( 1) C 12 - C 13 3.87 1.06 0.057 22. BD ( 1) C 11 - H 28 /586. BD*( 1) C 22 - H 25 0.65 1.21 0.025 22. BD ( 1) C 11 - H 28 /587. BD*( 1) O 26 - H 27 0.97 1.69 0.036 23. BD ( 1) C 11 - H 29 /230. RY*( 1) N 10 0.76 1.30 0.028 23. BD ( 1) C 11 - H 29 /276. RY*( 3) C 12 0.60 1.46 0.027 23. BD ( 1) C 11 - H 29 /570. BD*( 2) C 12 - C 13 2.49 0.52 0.036 23. BD ( 1) C 11 - H 29 /571. BD*( 1) C 12 - C 17 2.36 1.07 0.045 23. BD ( 1) C 11 - H 29 /574. BD*( 1) C 14 - C 15 0.55 1.20 0.023 23. BD ( 1) C 11 - H 29 /580. BD*( 2) C 16 - C 17 0.66 0.60 0.019 23. BD ( 1) C 11 - H 29 /585. BD*( 1) C 22 - H 24 0.63 1.01 0.023 23. BD ( 1) C 11 - H 29 /586. BD*( 1) C 22 - H 25 1.14 1.21 0.033 23. BD ( 1) C 11 - H 29 /587. BD*( 1) O 26 - H 27 1.53 1.68 0.045 24. BD ( 1) C 12 - C 13 /252. RY*( 1) C 11 1.07 1.60 0.037 24. BD ( 1) C 12 - C 13 /317. RY*( 1) C 14 1.57 2.05 0.051 24. BD ( 1) C 12 - C 13 /383. RY*( 1) C 17 1.27 2.06 0.046 24. BD ( 1) C 12 - C 13 /384. RY*( 2) C 17 0.56 1.78 0.028 24. BD ( 1) C 12 - C 13 /566. BD*( 1) C 11 - C 12 1.64 1.12 0.039 24. BD ( 1) C 12 - C 13 /567. BD*( 1) C 11 - H 28 0.64 1.10 0.024 24. BD ( 1) C 12 - C 13 /571. BD*( 1) C 12 - C 17 3.42 1.28 0.059 24. BD ( 1) C 12 - C 13 /572. BD*( 1) C 13 - C 14 4.39 1.24 0.066 24. BD ( 1) C 12 - C 13 /573. BD*( 1) C 13 - O 26 0.80 1.05 0.026 24. BD ( 1) C 12 - C 13 /574. BD*( 1) C 14 - C 15 0.72 1.42 0.029 24. BD ( 1) C 12 - C 13 /576. BD*( 1) C 14 - O 21 2.52 1.04 0.046 24. BD ( 1) C 12 - C 13 /582. BD*( 1) C 17 - H 18 2.28 1.14 0.046 24. BD ( 1) C 12 - C 13 /586. BD*( 1) C 22 - H 25 0.51 1.42 0.024 25. BD ( 2) C 12 - C 13 /385. RY*( 3) C 17 1.13 0.79 0.029 25. BD ( 2) C 12 - C 13 /479. RY*( 1) O 26 1.29 0.84 0.032 25. BD ( 2) C 12 - C 13 /564. BD*( 1) N 10 - C 11 3.39 0.62 0.044 25. BD ( 2) C 12 - C 13 /568. BD*( 1) C 11 - H 29 1.61 0.65 0.031 25. BD ( 2) C 12 - C 13 /570. BD*( 2) C 12 - C 13 0.62 0.29 0.012 25. BD ( 2) C 12 - C 13 /574. BD*( 1) C 14 - C 15 0.56 0.97 0.023 25. BD ( 2) C 12 - C 13 /575. BD*( 2) C 14 - C 15 18.84 0.28 0.066 25. BD ( 2) C 12 - C 13 /580. BD*( 2) C 16 - C 17 24.41 0.37 0.085 25. BD ( 2) C 12 - C 13 /585. BD*( 1) C 22 - H 24 0.77 0.78 0.024 25. BD ( 2) C 12 - C 13 /586. BD*( 1) C 22 - H 25 1.34 0.97 0.035 25. BD ( 2) C 12 - C 13 /587. BD*( 1) O 26 - H 27 1.91 1.45 0.051 26. BD ( 1) C 12 - C 17 /252. RY*( 1) C 11 1.19 1.59 0.039 26. BD ( 1) C 12 - C 17 /296. RY*( 1) C 13 0.78 1.94 0.035 26. BD ( 1) C 12 - C 17 /297. RY*( 2) C 13 0.52 2.19 0.030 26. BD ( 1) C 12 - C 17 /300. RY*( 5) C 13 0.52 3.15 0.036 26. BD ( 1) C 12 - C 17 /361. RY*( 1) C 16 1.32 1.94 0.046 26. BD ( 1) C 12 - C 17 /362. RY*( 2) C 16 1.59 1.94 0.050 26. BD ( 1) C 12 - C 17 /566. BD*( 1) C 11 - C 12 2.23 1.11 0.044 26. BD ( 1) C 12 - C 17 /569. BD*( 1) C 12 - C 13 3.35 1.25 0.058 26. BD ( 1) C 12 - C 17 /573. BD*( 1) C 13 - O 26 4.19 1.04 0.059 26. BD ( 1) C 12 - C 17 /579. BD*( 1) C 16 - C 17 2.82 1.32 0.055 26. BD ( 1) C 12 - C 17 /581. BD*( 1) C 16 - H 19 2.40 1.14 0.047 26. BD ( 1) C 12 - C 17 /582. BD*( 1) C 17 - H 18 0.98 1.13 0.030 27. BD ( 1) C 13 - C 14 /274. RY*( 1) C 12 1.43 2.04 0.049 27. BD ( 1) C 13 - C 14 /276. RY*( 3) C 12 0.53 1.68 0.027 27. BD ( 1) C 13 - C 14 /339. RY*( 1) C 15 0.90 2.08 0.039 27. BD ( 1) C 13 - C 14 /340. RY*( 2) C 15 1.03 2.21 0.043 27. BD ( 1) C 13 - C 14 /421. RY*( 2) O 21 0.71 1.52 0.030 27. BD ( 1) C 13 - C 14 /566. BD*( 1) C 11 - C 12 3.03 1.13 0.052 27. BD ( 1) C 13 - C 14 /569. BD*( 1) C 12 - C 13 4.94 1.27 0.071 27. BD ( 1) C 13 - C 14 /574. BD*( 1) C 14 - C 15 3.13 1.42 0.060 27. BD ( 1) C 13 - C 14 /578. BD*( 1) C 15 - H 20 2.19 1.14 0.045 27. BD ( 1) C 13 - C 14 /583. BD*( 1) O 21 - C 22 3.22 0.99 0.051 28. BD ( 1) C 13 - O 26 /274. RY*( 1) C 12 0.60 2.24 0.033 28. BD ( 1) C 13 - O 26 /296. RY*( 1) C 13 0.84 2.16 0.038 28. BD ( 1) C 13 - O 26 /503. RY*( 3) H 27 0.54 3.11 0.037 28. BD ( 1) C 13 - O 26 /569. BD*( 1) C 12 - C 13 1.32 1.47 0.039 28. BD ( 1) C 13 - O 26 /571. BD*( 1) C 12 - C 17 1.75 1.48 0.046 28. BD ( 1) C 13 - O 26 /572. BD*( 1) C 13 - C 14 0.68 1.44 0.028 28. BD ( 1) C 13 - O 26 /574. BD*( 1) C 14 - C 15 1.40 1.62 0.043 29. BD ( 1) C 14 - C 15 /297. RY*( 2) C 13 1.86 2.22 0.058 29. BD ( 1) C 14 - C 15 /361. RY*( 1) C 16 1.49 1.97 0.049 29. BD ( 1) C 14 - C 15 /362. RY*( 2) C 16 1.34 1.97 0.046 29. BD ( 1) C 14 - C 15 /572. BD*( 1) C 13 - C 14 4.33 1.26 0.066 29. BD ( 1) C 14 - C 15 /573. BD*( 1) C 13 - O 26 3.32 1.07 0.053 29. BD ( 1) C 14 - C 15 /576. BD*( 1) C 14 - O 21 0.69 1.06 0.024 29. BD ( 1) C 14 - C 15 /577. BD*( 1) C 15 - C 16 3.01 1.29 0.056 29. BD ( 1) C 14 - C 15 /578. BD*( 1) C 15 - H 20 1.04 1.15 0.031 29. BD ( 1) C 14 - C 15 /581. BD*( 1) C 16 - H 19 2.15 1.17 0.045 30. BD ( 2) C 14 - C 15 /363. RY*( 3) C 16 1.37 0.78 0.032 30. BD ( 2) C 14 - C 15 /420. RY*( 1) O 21 0.87 0.97 0.028 30. BD ( 2) C 14 - C 15 /570. BD*( 2) C 12 - C 13 17.80 0.30 0.067 30. BD ( 2) C 14 - C 15 /580. BD*( 2) C 16 - C 17 14.70 0.38 0.068 31. BD ( 1) C 14 - O 21 /297. RY*( 2) C 13 0.52 2.41 0.032 31. BD ( 1) C 14 - O 21 /444. RY*( 3) C 22 1.71 1.72 0.048 31. BD ( 1) C 14 - O 21 /569. BD*( 1) C 12 - C 13 1.63 1.46 0.044 31. BD ( 1) C 14 - O 21 /574. BD*( 1) C 14 - C 15 0.81 1.61 0.032 31. BD ( 1) C 14 - O 21 /577. BD*( 1) C 15 - C 16 0.95 1.47 0.033 32. BD ( 1) C 15 - C 16 /318. RY*( 2) C 14 2.11 2.07 0.059 32. BD ( 1) C 15 - C 16 /383. RY*( 1) C 17 0.98 2.05 0.040 32. BD ( 1) C 15 - C 16 /384. RY*( 2) C 17 1.81 1.77 0.051 32. BD ( 1) C 15 - C 16 /574. BD*( 1) C 14 - C 15 2.80 1.41 0.056 32. BD ( 1) C 15 - C 16 /576. BD*( 1) C 14 - O 21 5.47 1.03 0.067 32. BD ( 1) C 15 - C 16 /578. BD*( 1) C 15 - H 20 1.38 1.13 0.035 32. BD ( 1) C 15 - C 16 /579. BD*( 1) C 16 - C 17 2.76 1.32 0.054 32. BD ( 1) C 15 - C 16 /581. BD*( 1) C 16 - H 19 0.93 1.15 0.029 32. BD ( 1) C 15 - C 16 /582. BD*( 1) C 17 - H 18 2.61 1.14 0.049 33. BD ( 1) C 15 - H 20 /317. RY*( 1) C 14 1.42 1.88 0.046 33. BD ( 1) C 15 - H 20 /320. RY*( 4) C 14 0.58 1.89 0.030 33. BD ( 1) C 15 - H 20 /324. RY*( 8) C 14 0.69 3.31 0.043 33. BD ( 1) C 15 - H 20 /361. RY*( 1) C 16 1.43 1.78 0.045 33. BD ( 1) C 15 - H 20 /572. BD*( 1) C 13 - C 14 3.79 1.06 0.057 33. BD ( 1) C 15 - H 20 /574. BD*( 1) C 14 - C 15 0.58 1.24 0.024 33. BD ( 1) C 15 - H 20 /576. BD*( 1) C 14 - O 21 0.66 0.86 0.021 33. BD ( 1) C 15 - H 20 /577. BD*( 1) C 15 - C 16 0.90 1.10 0.028 33. BD ( 1) C 15 - H 20 /579. BD*( 1) C 16 - C 17 3.37 1.16 0.056 34. BD ( 1) C 16 - C 17 /274. RY*( 1) C 12 1.19 2.03 0.044 34. BD ( 1) C 16 - C 17 /275. RY*( 2) C 12 0.98 1.72 0.037 34. BD ( 1) C 16 - C 17 /339. RY*( 1) C 15 1.23 2.06 0.045 34. BD ( 1) C 16 - C 17 /340. RY*( 2) C 15 1.18 2.20 0.046 34. BD ( 1) C 16 - C 17 /566. BD*( 1) C 11 - C 12 3.61 1.12 0.057 34. BD ( 1) C 16 - C 17 /571. BD*( 1) C 12 - C 17 3.33 1.27 0.058 34. BD ( 1) C 16 - C 17 /577. BD*( 1) C 15 - C 16 2.83 1.27 0.054 34. BD ( 1) C 16 - C 17 /578. BD*( 1) C 15 - H 20 2.59 1.13 0.048 34. BD ( 1) C 16 - C 17 /581. BD*( 1) C 16 - H 19 1.10 1.15 0.032 34. BD ( 1) C 16 - C 17 /582. BD*( 1) C 17 - H 18 1.13 1.14 0.032 35. BD ( 2) C 16 - C 17 /341. RY*( 3) C 15 1.70 0.68 0.033 35. BD ( 2) C 16 - C 17 /570. BD*( 2) C 12 - C 13 19.59 0.28 0.067 35. BD ( 2) C 16 - C 17 /575. BD*( 2) C 14 - C 15 18.36 0.27 0.064 35. BD ( 2) C 16 - C 17 /586. BD*( 1) C 22 - H 25 0.52 0.96 0.022 35. BD ( 2) C 16 - C 17 /587. BD*( 1) O 26 - H 27 0.71 1.44 0.031 36. BD ( 1) C 16 - H 19 /339. RY*( 1) C 15 1.50 1.88 0.048 36. BD ( 1) C 16 - H 19 /383. RY*( 1) C 17 1.66 1.86 0.050 36. BD ( 1) C 16 - H 19 /386. RY*( 4) C 17 0.60 2.25 0.033 36. BD ( 1) C 16 - H 19 /571. BD*( 1) C 12 - C 17 3.89 1.09 0.058 36. BD ( 1) C 16 - H 19 /574. BD*( 1) C 14 - C 15 3.35 1.22 0.057 36. BD ( 1) C 16 - H 19 /577. BD*( 1) C 15 - C 16 0.55 1.08 0.022 36. BD ( 1) C 16 - H 19 /579. BD*( 1) C 16 - C 17 0.67 1.14 0.025 37. BD ( 1) C 17 - H 18 /274. RY*( 1) C 12 1.67 1.84 0.050 37. BD ( 1) C 17 - H 18 /361. RY*( 1) C 16 1.42 1.76 0.045 37. BD ( 1) C 17 - H 18 /569. BD*( 1) C 12 - C 13 3.99 1.07 0.058 37. BD ( 1) C 17 - H 18 /571. BD*( 1) C 12 - C 17 0.78 1.09 0.026 37. BD ( 1) C 17 - H 18 /577. BD*( 1) C 15 - C 16 3.93 1.08 0.058 37. BD ( 1) C 17 - H 18 /579. BD*( 1) C 16 - C 17 0.75 1.14 0.026 38. BD ( 1) O 21 - C 22 /317. RY*( 1) C 14 0.76 2.19 0.036 38. BD ( 1) O 21 - C 22 /318. RY*( 2) C 14 0.82 2.21 0.038 38. BD ( 1) O 21 - C 22 /572. BD*( 1) C 13 - C 14 1.79 1.38 0.045 39. BD ( 1) C 22 - H 23 /422. RY*( 3) O 21 0.66 1.73 0.030 39. BD ( 1) C 22 - H 23 /576. BD*( 1) C 14 - O 21 3.36 0.88 0.049 40. BD ( 1) C 22 - H 24 /420. RY*( 1) O 21 0.64 1.24 0.025 41. BD ( 1) C 22 - H 25 /420. RY*( 1) O 21 0.70 1.24 0.026 42. BD ( 1) O 26 - H 27 /296. RY*( 1) C 13 2.46 2.00 0.063 42. BD ( 1) O 26 - H 27 /297. RY*( 2) C 13 0.67 2.25 0.035 42. BD ( 1) O 26 - H 27 /569. BD*( 1) C 12 - C 13 4.37 1.30 0.068 42. BD ( 1) O 26 - H 27 /572. BD*( 1) C 13 - C 14 0.52 1.28 0.023 43. CR ( 1) C 1 / 88. RY*( 1) C 2 1.16 11.40 0.103 43. CR ( 1) C 1 /539. RY*( 4) H 34 1.04 12.23 0.101 43. CR ( 1) C 1 /541. RY*( 1) H 35 1.20 10.71 0.101 43. CR ( 1) C 1 /543. RY*( 3) H 35 18.27 10.87 0.398 43. CR ( 1) C 1 /544. RY*( 4) H 35 4.29 11.98 0.202 43. CR ( 1) C 1 /545. RY*( 5) H 35 6.82 12.95 0.265 43. CR ( 1) C 1 /550. BD*( 1) C 2 - C 3 0.61 10.60 0.072 43. CR ( 1) C 1 /551. BD*( 1) C 2 - C 7 0.63 10.62 0.073 43. CR ( 1) C 1 /574. BD*( 1) C 14 - C 15 1.69 10.72 0.121 43. CR ( 1) C 1 /580. BD*( 2) C 16 - C 17 0.78 10.12 0.087 43. CR ( 1) C 1 /585. BD*( 1) C 22 - H 24 1.90 10.53 0.127 43. CR ( 1) C 1 /586. BD*( 1) C 22 - H 25 4.05 10.72 0.187 43. CR ( 1) C 1 /587. BD*( 1) O 26 - H 27 8.60 11.20 0.278 44. CR ( 1) C 2 / 69. RY*( 4) C 1 0.65 11.70 0.078 44. CR ( 1) C 2 /111. RY*( 2) C 3 1.36 11.20 0.110 44. CR ( 1) C 2 /199. RY*( 2) C 7 1.41 11.16 0.112 44. CR ( 1) C 2 /551. BD*( 1) C 2 - C 7 0.51 10.62 0.066 44. CR ( 1) C 2 /553. BD*( 1) C 3 - C 4 0.73 10.62 0.079 44. CR ( 1) C 2 /561. BD*( 1) C 6 - C 7 0.80 10.61 0.082 45. CR ( 1) C 3 / 88. RY*( 1) C 2 0.54 11.40 0.070 45. CR ( 1) C 3 / 89. RY*( 2) C 2 1.69 11.21 0.123 45. CR ( 1) C 3 /133. RY*( 2) C 4 1.46 11.26 0.114 45. CR ( 1) C 3 /546. BD*( 1) C 1 - C 2 0.87 10.44 0.085 45. CR ( 1) C 3 /551. BD*( 1) C 2 - C 7 0.73 10.61 0.079 45. CR ( 1) C 3 /556. BD*( 1) C 4 - C 5 0.79 10.58 0.082 46. CR ( 1) C 4 /111. RY*( 2) C 3 1.42 11.19 0.113 46. CR ( 1) C 4 /154. RY*( 1) C 5 1.83 11.39 0.129 46. CR ( 1) C 4 /550. BD*( 1) C 2 - C 3 0.82 10.60 0.083 46. CR ( 1) C 4 /558. BD*( 1) C 5 - C 6 0.85 10.59 0.085 46. CR ( 1) C 4 /560. BD*( 1) C 5 - N 10 0.60 10.47 0.071 47. CR ( 1) C 5 /133. RY*( 2) C 4 1.24 11.31 0.106 47. CR ( 1) C 5 /177. RY*( 2) C 6 0.51 11.11 0.067 47. CR ( 1) C 5 /553. BD*( 1) C 3 - C 4 0.64 10.66 0.074 47. CR ( 1) C 5 /556. BD*( 1) C 4 - C 5 0.54 10.63 0.068 47. CR ( 1) C 5 /558. BD*( 1) C 5 - C 6 0.53 10.63 0.067 47. CR ( 1) C 5 /561. BD*( 1) C 6 - C 7 0.64 10.65 0.074 47. CR ( 1) C 5 /564. BD*( 1) N 10 - C 11 0.95 10.42 0.089 48. CR ( 1) C 6 /155. RY*( 2) C 5 2.38 11.40 0.147 48. CR ( 1) C 6 /199. RY*( 2) C 7 1.51 11.15 0.116 48. CR ( 1) C 6 /551. BD*( 1) C 2 - C 7 0.81 10.61 0.083 48. CR ( 1) C 6 /556. BD*( 1) C 4 - C 5 0.78 10.58 0.082 48. CR ( 1) C 6 /560. BD*( 1) C 5 - N 10 0.73 10.47 0.079 49. CR ( 1) C 7 / 88. RY*( 1) C 2 0.62 11.40 0.075 49. CR ( 1) C 7 / 89. RY*( 2) C 2 1.83 11.21 0.128 49. CR ( 1) C 7 /177. RY*( 2) C 6 0.61 11.06 0.073 49. CR ( 1) C 7 /178. RY*( 3) C 6 1.09 11.02 0.098 49. CR ( 1) C 7 /546. BD*( 1) C 1 - C 2 0.95 10.44 0.089 49. CR ( 1) C 7 /550. BD*( 1) C 2 - C 3 0.76 10.60 0.081 49. CR ( 1) C 7 /558. BD*( 1) C 5 - C 6 0.77 10.59 0.081 50. CR ( 1) N 10 /154. RY*( 1) C 5 1.08 15.52 0.116 50. CR ( 1) N 10 /155. RY*( 2) C 5 0.86 15.53 0.103 50. CR ( 1) N 10 /255. RY*( 4) C 11 1.08 15.12 0.114 50. CR ( 1) N 10 /518. RY*( 3) H 30 0.55 16.47 0.085 50. CR ( 1) N 10 /558. BD*( 1) C 5 - C 6 0.59 14.72 0.084 51. CR ( 1) C 11 /274. RY*( 1) C 12 0.99 11.40 0.095 51. CR ( 1) C 11 /560. BD*( 1) C 5 - N 10 0.78 10.53 0.081 51. CR ( 1) C 11 /571. BD*( 1) C 12 - C 17 0.58 10.64 0.071 52. CR ( 1) C 12 /297. RY*( 2) C 13 2.11 11.54 0.139 52. CR ( 1) C 12 /384. RY*( 2) C 17 1.58 11.11 0.118 52. CR ( 1) C 12 /572. BD*( 1) C 13 - C 14 0.83 10.57 0.084 52. CR ( 1) C 12 /573. BD*( 1) C 13 - O 26 0.81 10.39 0.082 52. CR ( 1) C 12 /579. BD*( 1) C 16 - C 17 0.77 10.66 0.081 53. CR ( 1) C 13 /275. RY*( 2) C 12 1.52 11.12 0.116 53. CR ( 1) C 13 /318. RY*( 2) C 14 1.77 11.47 0.127 53. CR ( 1) C 13 /566. BD*( 1) C 11 - C 12 0.77 10.52 0.081 53. CR ( 1) C 13 /569. BD*( 1) C 12 - C 13 1.32 10.66 0.107 53. CR ( 1) C 13 /571. BD*( 1) C 12 - C 17 0.71 10.68 0.078 53. CR ( 1) C 13 /572. BD*( 1) C 13 - C 14 0.71 10.64 0.078 53. CR ( 1) C 13 /573. BD*( 1) C 13 - O 26 1.05 10.45 0.094 53. CR ( 1) C 13 /574. BD*( 1) C 14 - C 15 0.93 10.81 0.090 54. CR ( 1) C 14 /296. RY*( 1) C 13 1.11 11.36 0.100 54. CR ( 1) C 14 /297. RY*( 2) C 13 0.65 11.61 0.077 54. CR ( 1) C 14 /340. RY*( 2) C 15 1.34 11.61 0.112 54. CR ( 1) C 14 /569. BD*( 1) C 12 - C 13 0.75 10.66 0.080 54. CR ( 1) C 14 /572. BD*( 1) C 13 - C 14 0.82 10.64 0.084 54. CR ( 1) C 14 /573. BD*( 1) C 13 - O 26 0.58 10.46 0.070 54. CR ( 1) C 14 /574. BD*( 1) C 14 - C 15 0.96 10.82 0.092 54. CR ( 1) C 14 /576. BD*( 1) C 14 - O 21 1.01 10.44 0.092 54. CR ( 1) C 14 /577. BD*( 1) C 15 - C 16 0.62 10.68 0.073 54. CR ( 1) C 14 /583. BD*( 1) O 21 - C 22 1.13 10.38 0.097 55. CR ( 1) C 15 /317. RY*( 1) C 14 1.79 11.38 0.128 55. CR ( 1) C 15 /320. RY*( 4) C 14 0.51 11.39 0.068 55. CR ( 1) C 15 /362. RY*( 2) C 16 1.58 11.28 0.119 55. CR ( 1) C 15 /572. BD*( 1) C 13 - C 14 0.79 10.57 0.082 55. CR ( 1) C 15 /576. BD*( 1) C 14 - O 21 0.91 10.37 0.087 55. CR ( 1) C 15 /579. BD*( 1) C 16 - C 17 0.71 10.66 0.078 56. CR ( 1) C 16 /340. RY*( 2) C 15 1.11 11.53 0.101 56. CR ( 1) C 16 /384. RY*( 2) C 17 1.18 11.10 0.102 56. CR ( 1) C 16 /571. BD*( 1) C 12 - C 17 0.75 10.60 0.080 56. CR ( 1) C 16 /574. BD*( 1) C 14 - C 15 0.66 10.74 0.076 57. CR ( 1) C 17 /274. RY*( 1) C 12 0.62 11.35 0.075 57. CR ( 1) C 17 /275. RY*( 2) C 12 0.58 11.04 0.071 57. CR ( 1) C 17 /276. RY*( 3) C 12 1.07 10.99 0.097 57. CR ( 1) C 17 /362. RY*( 2) C 16 1.46 11.27 0.115 57. CR ( 1) C 17 /566. BD*( 1) C 11 - C 12 0.89 10.44 0.086 57. CR ( 1) C 17 /569. BD*( 1) C 12 - C 13 0.69 10.58 0.077 57. CR ( 1) C 17 /577. BD*( 1) C 15 - C 16 0.77 10.59 0.081 58. CR ( 1) O 21 /317. RY*( 1) C 14 1.94 20.32 0.177 58. CR ( 1) O 21 /442. RY*( 1) C 22 0.65 20.13 0.102 58. CR ( 1) O 21 /444. RY*( 3) C 22 0.68 19.79 0.103 59. CR ( 1) C 22 /465. RY*( 2) H 23 0.63 12.27 0.078 59. CR ( 1) C 22 /576. BD*( 1) C 14 - O 21 1.05 10.45 0.094 59. CR ( 1) C 22 /583. BD*( 1) O 21 - C 22 1.46 10.39 0.110 60. CR ( 1) O 26 /296. RY*( 1) C 13 2.51 20.19 0.201 60. CR ( 1) O 26 /501. RY*( 1) H 27 0.86 20.96 0.120 61. LP ( 1) N 10 /156. RY*( 3) C 5 1.00 2.14 0.043 61. LP ( 1) N 10 /253. RY*( 2) C 11 0.58 1.30 0.026 61. LP ( 1) N 10 /254. RY*( 3) C 11 0.50 1.62 0.027 61. LP ( 1) N 10 /517. RY*( 2) H 30 0.55 2.37 0.034 61. LP ( 1) N 10 /558. BD*( 1) C 5 - C 6 0.50 0.84 0.019 61. LP ( 1) N 10 /559. BD*( 2) C 5 - C 6 30.22 0.31 0.092 61. LP ( 1) N 10 /567. BD*( 1) C 11 - H 28 2.75 0.66 0.040 61. LP ( 1) N 10 /568. BD*( 1) C 11 - H 29 7.62 0.65 0.066 62. LP ( 1) O 21 /317. RY*( 1) C 14 2.18 1.92 0.058 62. LP ( 1) O 21 /320. RY*( 4) C 14 0.51 1.93 0.028 62. LP ( 1) O 21 /442. RY*( 1) C 22 2.21 1.73 0.056 62. LP ( 1) O 21 /572. BD*( 1) C 13 - C 14 1.01 1.11 0.030 62. LP ( 1) O 21 /574. BD*( 1) C 14 - C 15 5.11 1.28 0.073 62. LP ( 1) O 21 /584. BD*( 1) C 22 - H 23 2.55 0.97 0.045 62. LP ( 1) O 21 /586. BD*( 1) C 22 - H 25 0.79 1.29 0.029 62. LP ( 1) O 21 /587. BD*( 1) O 26 - H 27 1.42 1.76 0.045 63. LP ( 2) O 21 /319. RY*( 3) C 14 1.61 1.88 0.051 63. LP ( 2) O 21 /443. RY*( 2) C 22 2.05 1.64 0.054 63. LP ( 2) O 21 /574. BD*( 1) C 14 - C 15 0.85 1.04 0.027 63. LP ( 2) O 21 /575. BD*( 2) C 14 - C 15 24.49 0.35 0.089 63. LP ( 2) O 21 /580. BD*( 2) C 16 - C 17 1.07 0.44 0.021 63. LP ( 2) O 21 /585. BD*( 1) C 22 - H 24 1.06 0.85 0.028 63. LP ( 2) O 21 /587. BD*( 1) O 26 - H 27 3.24 1.52 0.065 64. LP ( 1) O 26 /296. RY*( 1) C 13 3.12 1.87 0.068 64. LP ( 1) O 26 /300. RY*( 5) C 13 0.53 3.07 0.036 64. LP ( 1) O 26 /501. RY*( 1) H 27 0.69 2.64 0.038 64. LP ( 1) O 26 /572. BD*( 1) C 13 - C 14 5.40 1.15 0.071 65. LP ( 2) O 26 /299. RY*( 4) C 13 1.07 2.25 0.045 65. LP ( 2) O 26 /304. RY*( 9) C 13 0.76 1.64 0.033 65. LP ( 2) O 26 /502. RY*( 2) H 27 1.04 2.26 0.045 65. LP ( 2) O 26 /570. BD*( 2) C 12 - C 13 25.96 0.36 0.093 552. BD*( 2) C 2 - C 7 / 90. RY*( 3) C 2 0.63 0.70 0.044 552. BD*( 2) C 2 - C 7 /112. RY*( 3) C 3 0.60 0.73 0.044 552. BD*( 2) C 2 - C 7 /200. RY*( 3) C 7 1.69 0.56 0.065 552. BD*( 2) C 2 - C 7 /548. BD*( 1) C 1 - H 34 1.26 0.35 0.044 552. BD*( 2) C 2 - C 7 /549. BD*( 1) C 1 - H 35 1.12 0.35 0.041 554. BD*( 2) C 3 - C 4 /134. RY*( 3) C 4 0.97 0.58 0.052 554. BD*( 2) C 3 - C 4 /136. RY*( 5) C 4 0.58 2.01 0.076 559. BD*( 2) C 5 - C 6 /134. RY*( 3) C 4 0.61 0.58 0.038 559. BD*( 2) C 5 - C 6 /157. RY*( 4) C 5 0.56 0.93 0.045 559. BD*( 2) C 5 - C 6 /178. RY*( 3) C 6 0.54 0.97 0.045 559. BD*( 2) C 5 - C 6 /552. BD*( 2) C 2 - C 7 278.16 0.01 0.080 570. BD*( 2) C 12 - C 13 /304. RY*( 9) C 13 0.66 1.28 0.059 570. BD*( 2) C 12 - C 13 /479. RY*( 1) O 26 0.71 0.55 0.040 570. BD*( 2) C 12 - C 13 /564. BD*( 1) N 10 - C 11 2.25 0.33 0.054 570. BD*( 2) C 12 - C 13 /568. BD*( 1) C 11 - H 29 1.33 0.36 0.043 570. BD*( 2) C 12 - C 13 /580. BD*( 2) C 16 - C 17 37.95 0.08 0.082 575. BD*( 2) C 14 - C 15 /321. RY*( 5) C 14 0.91 1.69 0.078 575. BD*( 2) C 14 - C 15 /341. RY*( 3) C 15 1.77 0.41 0.053 575. BD*( 2) C 14 - C 15 /570. BD*( 2) C 12 - C 13 338.64 0.01 0.083 575. BD*( 2) C 14 - C 15 /580. BD*( 2) C 16 - C 17 44.47 0.09 0.093 580. BD*( 2) C 16 - C 17 / 72. RY*( 7) C 1 0.72 1.20 0.063 580. BD*( 2) C 16 - C 17 / 74. RY*( 9) C 1 0.59 2.16 0.077 580. BD*( 2) C 16 - C 17 /341. RY*( 3) C 15 0.82 0.31 0.035 580. BD*( 2) C 16 - C 17 /363. RY*( 3) C 16 2.15 0.40 0.063 580. BD*( 2) C 16 - C 17 /385. RY*( 3) C 17 2.33 0.42 0.068 580. BD*( 2) C 16 - C 17 /543. RY*( 3) H 35 1.09 0.75 0.061 580. BD*( 2) C 16 - C 17 /545. RY*( 5) H 35 1.27 2.83 0.129 580. BD*( 2) C 16 - C 17 /573. BD*( 1) C 13 - O 26 0.89 0.24 0.031 580. BD*( 2) C 16 - C 17 /574. BD*( 1) C 14 - C 15 4.42 0.60 0.107 580. BD*( 2) C 16 - C 17 /579. BD*( 1) C 16 - C 17 1.46 0.52 0.058 580. BD*( 2) C 16 - C 17 /581. BD*( 1) C 16 - H 19 0.81 0.34 0.035 580. BD*( 2) C 16 - C 17 /583. BD*( 1) O 21 - C 22 0.65 0.17 0.022 580. BD*( 2) C 16 - C 17 /584. BD*( 1) C 22 - H 23 1.08 0.28 0.037 580. BD*( 2) C 16 - C 17 /585. BD*( 1) C 22 - H 24 6.83 0.41 0.111 580. BD*( 2) C 16 - C 17 /586. BD*( 1) C 22 - H 25 10.16 0.60 0.164 580. BD*( 2) C 16 - C 17 /587. BD*( 1) O 26 - H 27 12.48 1.08 0.245 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C15H17NO2) 1. BD ( 1) C 1 - C 2 1.98273 -0.61034 588(r),543(v),561(v),553(v) 551(g),550(g),110(v),198(v) 587(r),586(r),548(g),549(g) 2. BD ( 1) C 1 - H 33 1.98948 -0.48839 588(r),550(v),89(v) 3. BD ( 1) C 1 - H 34 1.98108 -0.48461 543(v),587(r),586(r),552(v) 585(r),545(v),551(v),580(r) 574(r),544(v),588(r),90(v) 579(r) 4. BD ( 1) C 1 - H 35 1.98203 -0.48387 588(r),543(g),587(r),552(v) 586(r),551(v),585(r),545(g) 580(r),574(r),90(v),544(g) 5. BD ( 1) C 2 - C 3 1.97241 -0.66924 588(r),551(g),553(g),563(v) 557(v),133(v),546(g),66(v) 198(v),132(v),555(g),547(v) 199(v) 6. BD ( 1) C 2 - C 7 1.97335 -0.67612 588(r),550(g),561(g),555(v) 562(v),546(g),176(v),110(v) 563(g),178(v),177(v),66(v) 111(v) 7. BD ( 2) C 2 - C 7 1.68110 -0.23015 554(v),559(v),548(v),549(v) 112(v),67(v),180(v) 8. BD ( 1) C 3 - C 4 1.97595 -0.68510 560(v),546(v),550(g),556(g) 155(v),89(v),557(g),88(v) 555(g),588(r) 9. BD ( 2) C 3 - C 4 1.73033 -0.23378 559(v),552(v),587(r),588(r) 586(r),580(r),585(r),574(r) 10. BD ( 1) C 3 - H 32 1.97839 -0.49743 588(r),551(v),556(v),88(v) 132(v),550(g),553(g),557(v) 137(v) 11. BD ( 1) C 4 - C 5 1.96998 -0.67451 558(g),553(g),564(v),562(v) 555(v),111(v),560(g),110(v) 557(g),176(v),231(v),588(r) 12. BD ( 1) C 4 - H 31 1.97788 -0.50030 558(v),550(v),154(v),110(v) 588(r),553(g),560(v),162(v) 587(r),115(v),555(v) 13. BD ( 1) C 5 - C 6 1.97082 -0.66104 587(r),586(r),556(g),585(r) 561(g),574(r),580(r),557(v) 563(v),199(v),565(v),560(g) 545(r),132(v),198(v),562(g) 579(r),231(v),543(r),253(r) 72(r),74(r),133(v),71(r) 588(r) 14. BD ( 2) C 5 - C 6 1.65480 -0.23642 552(v),554(v),588(r),134(v) 200(v),230(v),565(v) 15. BD ( 1) C 5 - N 10 1.98649 -0.77507 558(g),556(g),553(v),561(v) 132(v),566(v),564(g),253(v) 255(v),176(v) 16. BD ( 1) C 6 - C 7 1.97515 -0.67643 560(v),546(v),551(g),558(g) 154(v),89(v),562(g),88(v) 563(g),588(r) 17. BD ( 1) C 6 - H 9 1.97714 -0.50163 556(v),551(v),155(v),198(v) 561(g),588(r),558(g),560(v) 158(v),154(v) 18. BD ( 1) C 7 - H 8 1.97858 -0.49520 588(r),550(v),558(v),88(v) 176(v),551(g),561(g),91(v) 562(v) 19. BD ( 1) N 10 - C 11 1.98358 -0.71248 556(v),570(v),155(v),571(v) 560(g),275(v),587(r),154(v) 566(g),588(r) 20. BD ( 1) N 10 - H 30 1.97909 -0.60975 558(v),567(v),154(v),588(r) 559(v),252(v),157(v) 21. BD ( 1) C 11 - C 12 1.97339 -0.62740 588(r),572(v),560(v),571(g) 569(g),579(v),296(v),383(v) 230(v),567(g) 22. BD ( 1) C 11 - H 28 1.97989 -0.49974 569(v),588(r),565(v),587(r) 586(r) 23. BD ( 1) C 11 - H 29 1.97761 -0.49317 588(r),570(v),571(v),587(r) 586(r),580(r),230(v),585(r) 276(v),574(r) 24. BD ( 1) C 12 - C 13 1.96810 -0.70687 572(g),571(g),576(v),582(v) 566(g),317(v),383(v),588(r) 252(v),573(g),574(v),567(v) 384(v),586(r) 25. BD ( 2) C 12 - C 13 1.66265 -0.25811 588(r),580(v),575(v),564(v) 587(v),568(v),586(r),479(v) 385(v),585(r),574(v),570(g) 26. BD ( 1) C 12 - C 17 1.96996 -0.69247 588(r),573(v),569(g),579(g) 581(v),566(g),362(v),361(v) 252(v),582(g),296(v),297(v) 300(v) 27. BD ( 1) C 13 - C 14 1.96976 -0.71379 569(g),583(v),574(g),566(v) 588(r),578(v),274(v),340(v) 339(v),421(v),276(v) 28. BD ( 1) C 13 - O 26 1.99167 -0.90981 571(v),574(v),569(g),296(g) 572(g),274(v),503(v) 29. BD ( 1) C 14 - C 15 1.97623 -0.72327 572(g),573(v),577(g),581(v) 297(v),361(v),362(v),578(g) 576(g) 30. BD ( 2) C 14 - C 15 1.70488 -0.27161 570(v),580(v),363(v),420(v) 31. BD ( 1) C 14 - O 21 1.99055 -0.90545 444(v),569(v),577(v),574(g) 297(v) 32. BD ( 1) C 15 - C 16 1.97280 -0.69806 576(v),574(g),579(g),582(v) 318(v),384(v),578(g),383(v) 581(g) 33. BD ( 1) C 15 - H 20 1.97595 -0.53093 572(v),579(v),361(v),317(v) 577(g),324(v),576(v),320(v) 574(g),588(r) 34. BD ( 1) C 16 - C 17 1.97724 -0.69954 566(v),571(g),577(g),578(v) 339(v),274(v),340(v),582(g) 581(g),275(v),588(r) 35. BD ( 2) C 16 - C 17 1.69898 -0.25037 570(v),575(v),341(v),587(r) 586(r),588(r) 36. BD ( 1) C 16 - H 19 1.97878 -0.51490 571(v),574(v),383(v),339(v) 579(g),386(v),577(g),588(r) 37. BD ( 1) C 17 - H 18 1.97817 -0.51271 569(v),577(v),274(v),361(v) 588(r),571(g),579(g) 38. BD ( 1) O 21 - C 22 1.99295 -0.84490 588(r),572(v),318(v),317(v) 39. BD ( 1) C 22 - H 23 1.99139 -0.54458 576(v),422(v),588(r) 40. BD ( 1) C 22 - H 24 1.99469 -0.54758 420(v),588(r) 41. BD ( 1) C 22 - H 25 1.99472 -0.54760 588(r),420(v) 42. BD ( 1) O 26 - H 27 1.98775 -0.74694 569(v),296(v),588(r),297(v) 572(v) 43. CR ( 1) C 1 1.99930 -10.01054 543(v),587(r),545(v),544(v) 586(r),585(r),574(r),541(v) 88(v),539(v),580(r),551(v) 550(v) 44. CR ( 1) C 2 1.99902 -10.01445 199(v),111(v),561(v),553(v) 69(v),551(g) 45. CR ( 1) C 3 1.99905 -10.00879 89(v),133(v),546(v),556(v) 551(v),88(v) 46. CR ( 1) C 4 1.99906 -10.00977 154(v),111(v),558(v),550(v) 560(v) 47. CR ( 1) C 5 1.99899 -10.05617 133(v),564(v),553(v),561(v) 556(g),558(g),177(v) 48. CR ( 1) C 6 1.99906 -10.00806 155(v),199(v),551(v),556(v) 560(v) 49. CR ( 1) C 7 1.99906 -10.00826 89(v),178(v),546(v),558(v) 550(v),88(v),177(v) 50. CR ( 1) N 10 1.99933 -14.14164 154(v),255(v),155(v),558(v) 518(v),588(r) 51. CR ( 1) C 11 1.99920 -10.06646 274(v),560(v),571(v),588(r) 52. CR ( 1) C 12 1.99895 -10.03733 297(v),384(v),572(v),573(v) 579(v) 53. CR ( 1) C 13 1.99846 -10.10348 318(v),275(v),569(g),573(g) 574(v),566(v),572(g),571(v) 588(r) 54. CR ( 1) C 14 1.99870 -10.10739 340(v),583(v),296(v),576(g) 574(g),572(g),569(v),297(v) 577(v),573(v),588(r) 55. CR ( 1) C 15 1.99906 -10.03557 317(v),362(v),576(v),572(v) 579(v),320(v) 56. CR ( 1) C 16 1.99917 -10.02906 384(v),340(v),571(v),574(v) 57. CR ( 1) C 17 1.99907 -10.02452 362(v),276(v),566(v),577(v) 569(v),274(v),275(v) 58. CR ( 1) O 21 1.99971 -18.97758 317(v),444(v),442(v) 59. CR ( 1) C 22 1.99925 -10.11722 583(g),576(v),465(v) 60. CR ( 1) O 26 1.99975 -18.94577 296(v),501(v) 61. LP ( 1) N 10 1.80940 -0.26572 559(v),568(v),567(v),156(v) 253(v),517(v),254(v) 62. LP ( 1) O 21 1.95989 -0.57517 574(v),584(v),442(v),317(v) 587(r),572(v),586(v),320(v) 63. LP ( 2) O 21 1.86280 -0.33174 575(v),587(r),443(v),319(v) 580(r),585(v),574(v) 64. LP ( 1) O 26 1.97807 -0.61999 572(v),296(v),501(v),300(v) 588(r) 65. LP ( 2) O 26 1.88026 -0.33272 570(v),588(r),299(v),502(v) 304(v) 66. RY*( 1) C 1 0.00332 0.72078 67. RY*( 2) C 1 0.00089 1.06558 68. RY*( 3) C 1 0.00040 1.35161 69. RY*( 4) C 1 0.00030 1.68400 70. RY*( 5) C 1 0.00026 0.93008 71. RY*( 6) C 1 0.00010 2.02799 72. RY*( 7) C 1 0.00007 1.30820 73. RY*( 8) C 1 0.00004 1.00228 74. RY*( 9) C 1 0.00001 2.26800 75. RY*( 10) C 1 0.00001 0.43262 76. RY*( 11) C 1 0.00000 0.65886 77. RY*( 12) C 1 0.00000 2.80774 78. RY*( 13) C 1 0.00000 22.71880 79. RY*( 14) C 1 0.00001 2.98110 80. RY*( 15) C 1 0.00001 1.16060 81. RY*( 16) C 1 0.00000 2.97585 82. RY*( 17) C 1 0.00000 1.66490 83. RY*( 18) C 1 0.00000 3.10830 84. RY*( 19) C 1 0.00001 1.55484 85. RY*( 20) C 1 0.00001 3.23780 86. RY*( 21) C 1 0.00000 2.09254 87. RY*( 22) C 1 0.00000 3.44554 88. RY*( 1) C 2 0.00643 1.38846 89. RY*( 2) C 2 0.00301 1.20067 90. RY*( 3) C 2 0.00195 0.75561 91. RY*( 4) C 2 0.00112 2.46336 92. RY*( 5) C 2 0.00083 2.14201 93. RY*( 6) C 2 0.00044 1.25403 94. RY*( 7) C 2 0.00040 3.12712 95. RY*( 8) C 2 0.00021 2.25227 96. RY*( 9) C 2 0.00015 1.73711 97. RY*( 10) C 2 0.00011 3.89869 98. RY*( 11) C 2 0.00008 2.17682 99. RY*( 12) C 2 0.00007 2.69809 100. RY*( 13) C 2 0.00004 3.16725 101. RY*( 14) C 2 0.00003 2.62776 102. RY*( 15) C 2 0.00001 2.50616 103. RY*( 16) C 2 0.00000 1.70021 104. RY*( 17) C 2 0.00000 1.12964 105. RY*( 18) C 2 0.00000 3.36569 106. RY*( 19) C 2 0.00000 2.72739 107. RY*( 20) C 2 0.00000 1.66122 108. RY*( 21) C 2 0.00000 1.58098 109. RY*( 22) C 2 0.00000 18.97374 110. RY*( 1) C 3 0.00618 1.29854 111. RY*( 2) C 3 0.00217 1.18417 112. RY*( 3) C 3 0.00092 0.78346 113. RY*( 4) C 3 0.00080 1.88680 114. RY*( 5) C 3 0.00053 2.03861 115. RY*( 6) C 3 0.00040 1.91520 116. RY*( 7) C 3 0.00020 2.21082 117. RY*( 8) C 3 0.00015 3.10707 118. RY*( 9) C 3 0.00012 1.74227 119. RY*( 10) C 3 0.00008 1.40295 120. RY*( 11) C 3 0.00005 1.97686 121. RY*( 12) C 3 0.00005 2.99609 122. RY*( 13) C 3 0.00002 3.18598 123. RY*( 14) C 3 0.00001 0.87844 124. RY*( 15) C 3 0.00001 2.89486 125. RY*( 16) C 3 0.00000 2.72222 126. RY*( 17) C 3 0.00001 0.82782 127. RY*( 18) C 3 0.00001 3.35907 128. RY*( 19) C 3 0.00000 18.91328 129. RY*( 20) C 3 0.00001 3.06364 130. RY*( 21) C 3 0.00001 1.88032 131. RY*( 22) C 3 0.00000 2.89534 132. RY*( 1) C 4 0.00589 1.31465 133. RY*( 2) C 4 0.00233 1.24938 134. RY*( 3) C 4 0.00091 0.62744 135. RY*( 4) C 4 0.00088 1.88790 136. RY*( 5) C 4 0.00048 2.06344 137. RY*( 6) C 4 0.00039 1.95657 138. RY*( 7) C 4 0.00020 1.37876 139. RY*( 8) C 4 0.00018 2.49143 140. RY*( 9) C 4 0.00012 1.92595 141. RY*( 10) C 4 0.00006 2.21336 142. RY*( 11) C 4 0.00006 1.71699 143. RY*( 12) C 4 0.00004 2.27726 144. RY*( 13) C 4 0.00003 2.74683 145. RY*( 14) C 4 0.00001 2.46992 146. RY*( 15) C 4 0.00002 1.74374 147. RY*( 16) C 4 0.00001 1.97201 148. RY*( 17) C 4 0.00001 1.93881 149. RY*( 18) C 4 0.00001 3.38191 150. RY*( 19) C 4 0.00001 2.44188 151. RY*( 20) C 4 0.00000 19.51316 152. RY*( 21) C 4 0.00000 2.70116 153. RY*( 22) C 4 0.00000 3.30044 154. RY*( 1) C 5 0.00566 1.38265 155. RY*( 2) C 5 0.00462 1.39155 156. RY*( 3) C 5 0.00187 1.87133 157. RY*( 4) C 5 0.00105 0.97885 158. RY*( 5) C 5 0.00085 2.20473 159. RY*( 6) C 5 0.00065 2.54684 160. RY*( 7) C 5 0.00048 2.80981 161. RY*( 8) C 5 0.00040 2.21131 162. RY*( 9) C 5 0.00034 1.98407 163. RY*( 10) C 5 0.00012 2.28227 164. RY*( 11) C 5 0.00010 1.80872 165. RY*( 12) C 5 0.00008 2.47622 166. RY*( 13) C 5 0.00007 3.25855 167. RY*( 14) C 5 0.00003 3.64024 168. RY*( 15) C 5 0.00003 1.86840 169. RY*( 16) C 5 0.00003 4.00656 170. RY*( 17) C 5 0.00003 1.84687 171. RY*( 18) C 5 0.00000 3.14191 172. RY*( 19) C 5 0.00000 15.97808 173. RY*( 20) C 5 0.00000 2.90559 174. RY*( 21) C 5 0.00000 2.40429 175. RY*( 22) C 5 0.00000 1.66962 176. RY*( 1) C 6 0.00520 1.32312 177. RY*( 2) C 6 0.00199 1.05425 178. RY*( 3) C 6 0.00179 1.01674 179. RY*( 4) C 6 0.00075 1.93008 180. RY*( 5) C 6 0.00054 2.13304 181. RY*( 6) C 6 0.00038 1.58655 182. RY*( 7) C 6 0.00026 1.39876 183. RY*( 8) C 6 0.00018 1.44037 184. RY*( 9) C 6 0.00010 2.79799 185. RY*( 10) C 6 0.00008 1.79281 186. RY*( 11) C 6 0.00007 1.35385 187. RY*( 12) C 6 0.00006 3.32447 188. RY*( 13) C 6 0.00002 2.60253 189. RY*( 14) C 6 0.00002 2.29506 190. RY*( 15) C 6 0.00003 1.46305 191. RY*( 16) C 6 0.00002 2.75363 192. RY*( 17) C 6 0.00002 4.74760 193. RY*( 18) C 6 0.00000 3.48617 194. RY*( 19) C 6 0.00000 2.90677 195. RY*( 20) C 6 0.00000 16.58888 196. RY*( 21) C 6 0.00001 2.41134 197. RY*( 22) C 6 0.00000 3.37466 198. RY*( 1) C 7 0.00613 1.30567 199. RY*( 2) C 7 0.00219 1.14206 200. RY*( 3) C 7 0.00084 0.61182 201. RY*( 4) C 7 0.00081 2.10641 202. RY*( 5) C 7 0.00055 2.55187 203. RY*( 6) C 7 0.00040 1.63941 204. RY*( 7) C 7 0.00026 2.53505 205. RY*( 8) C 7 0.00015 2.49231 206. RY*( 9) C 7 0.00009 1.30223 207. RY*( 10) C 7 0.00008 1.18380 208. RY*( 11) C 7 0.00007 1.24404 209. RY*( 12) C 7 0.00005 3.21469 210. RY*( 13) C 7 0.00002 3.90599 211. RY*( 14) C 7 0.00001 3.10936 212. RY*( 15) C 7 0.00001 0.96715 213. RY*( 16) C 7 0.00001 2.95715 214. RY*( 17) C 7 0.00000 18.87824 215. RY*( 18) C 7 0.00000 3.13899 216. RY*( 19) C 7 0.00001 0.58681 217. RY*( 20) C 7 0.00001 2.97895 218. RY*( 21) C 7 0.00000 2.23957 219. RY*( 22) C 7 0.00000 3.11357 220. RY*( 1) H 8 0.00075 1.30170 221. RY*( 2) H 8 0.00020 1.95440 222. RY*( 3) H 8 0.00015 2.13289 223. RY*( 4) H 8 0.00004 2.64355 224. RY*( 5) H 8 0.00004 2.62178 225. RY*( 1) H 9 0.00081 1.35751 226. RY*( 2) H 9 0.00026 1.97870 227. RY*( 3) H 9 0.00014 1.94797 228. RY*( 4) H 9 0.00005 2.68515 229. RY*( 5) H 9 0.00004 2.68906 230. RY*( 1) N 10 0.00498 0.80787 231. RY*( 2) N 10 0.00277 0.97568 232. RY*( 3) N 10 0.00173 1.01878 233. RY*( 4) N 10 0.00098 1.22220 234. RY*( 5) N 10 0.00078 0.86611 235. RY*( 6) N 10 0.00047 1.43262 236. RY*( 7) N 10 0.00027 2.04829 237. RY*( 8) N 10 0.00023 1.76358 238. RY*( 9) N 10 0.00018 2.35732 239. RY*( 10) N 10 0.00011 1.57771 240. RY*( 11) N 10 0.00009 2.46804 241. RY*( 12) N 10 0.00007 2.06653 242. RY*( 13) N 10 0.00003 3.71595 243. RY*( 14) N 10 0.00004 3.51262 244. RY*( 15) N 10 0.00002 2.49406 245. RY*( 16) N 10 0.00001 3.97651 246. RY*( 17) N 10 0.00002 4.62832 247. RY*( 18) N 10 0.00000 4.44817 248. RY*( 19) N 10 0.00000 4.07332 249. RY*( 20) N 10 0.00000 3.95292 250. RY*( 21) N 10 0.00000 35.03434 251. RY*( 22) N 10 0.00000 4.70429 252. RY*( 1) C 11 0.00537 0.89423 253. RY*( 2) C 11 0.00346 1.03599 254. RY*( 3) C 11 0.00184 1.35068 255. RY*( 4) C 11 0.00124 0.97955 256. RY*( 5) C 11 0.00078 1.51264 257. RY*( 6) C 11 0.00056 1.42291 258. RY*( 7) C 11 0.00036 1.50838 259. RY*( 8) C 11 0.00027 2.15265 260. RY*( 9) C 11 0.00023 1.54593 261. RY*( 10) C 11 0.00018 1.70411 262. RY*( 11) C 11 0.00011 1.86635 263. RY*( 12) C 11 0.00007 3.18792 264. RY*( 13) C 11 0.00004 1.84335 265. RY*( 14) C 11 0.00005 2.72204 266. RY*( 15) C 11 0.00002 1.96369 267. RY*( 16) C 11 0.00001 3.09690 268. RY*( 17) C 11 0.00002 1.66174 269. RY*( 18) C 11 0.00002 3.47593 270. RY*( 19) C 11 0.00000 2.81073 271. RY*( 20) C 11 0.00001 3.13106 272. RY*( 21) C 11 0.00000 20.77479 273. RY*( 22) C 11 0.00000 3.48688 274. RY*( 1) C 12 0.00624 1.32973 275. RY*( 2) C 12 0.00425 1.01828 276. RY*( 3) C 12 0.00284 0.96633 277. RY*( 4) C 12 0.00115 1.57111 278. RY*( 5) C 12 0.00069 2.62901 279. RY*( 6) C 12 0.00051 2.79151 280. RY*( 7) C 12 0.00043 1.83307 281. RY*( 8) C 12 0.00034 2.09340 282. RY*( 9) C 12 0.00025 1.46194 283. RY*( 10) C 12 0.00016 2.46313 284. RY*( 11) C 12 0.00012 2.37012 285. RY*( 12) C 12 0.00010 2.44696 286. RY*( 13) C 12 0.00007 2.57943 287. RY*( 14) C 12 0.00007 3.87517 288. RY*( 15) C 12 0.00005 2.83570 289. RY*( 16) C 12 0.00002 2.64663 290. RY*( 17) C 12 0.00002 3.06599 291. RY*( 18) C 12 0.00001 17.96071 292. RY*( 19) C 12 0.00001 1.87492 293. RY*( 20) C 12 0.00002 1.97526 294. RY*( 21) C 12 0.00000 2.83525 295. RY*( 22) C 12 0.00001 3.25161 296. RY*( 1) C 13 0.00679 1.24812 297. RY*( 2) C 13 0.00355 1.50150 298. RY*( 3) C 13 0.00243 1.24204 299. RY*( 4) C 13 0.00143 1.91564 300. RY*( 5) C 13 0.00108 2.45437 301. RY*( 6) C 13 0.00063 2.21093 302. RY*( 7) C 13 0.00051 2.10611 303. RY*( 8) C 13 0.00043 2.59275 304. RY*( 9) C 13 0.00031 1.31211 305. RY*( 10) C 13 0.00023 2.70404 306. RY*( 11) C 13 0.00020 2.10412 307. RY*( 12) C 13 0.00013 2.57659 308. RY*( 13) C 13 0.00006 4.79163 309. RY*( 14) C 13 0.00005 3.34767 310. RY*( 15) C 13 0.00003 7.99490 311. RY*( 16) C 13 0.00002 1.99325 312. RY*( 17) C 13 0.00003 4.47883 313. RY*( 18) C 13 0.00001 2.12706 314. RY*( 19) C 13 0.00000 2.41619 315. RY*( 20) C 13 0.00001 6.29406 316. RY*( 21) C 13 0.00000 5.73452 317. RY*( 1) C 14 0.00625 1.34606 318. RY*( 2) C 14 0.00378 1.36944 319. RY*( 3) C 14 0.00176 1.54762 320. RY*( 4) C 14 0.00154 1.35413 321. RY*( 5) C 14 0.00080 1.70612 322. RY*( 6) C 14 0.00078 2.61049 323. RY*( 7) C 14 0.00042 1.89869 324. RY*( 8) C 14 0.00036 2.78082 325. RY*( 9) C 14 0.00032 2.15857 326. RY*( 10) C 14 0.00018 2.00236 327. RY*( 11) C 14 0.00016 2.53025 328. RY*( 12) C 14 0.00013 2.35867 329. RY*( 13) C 14 0.00010 2.03216 330. RY*( 14) C 14 0.00008 2.74123 331. RY*( 15) C 14 0.00005 3.01449 332. RY*( 16) C 14 0.00003 3.80576 333. RY*( 17) C 14 0.00002 0.99490 334. RY*( 18) C 14 0.00002 2.61861 335. RY*( 19) C 14 0.00001 16.07930 336. RY*( 20) C 14 0.00000 2.27429 337. RY*( 21) C 14 0.00000 3.25190 338. RY*( 22) C 14 0.00000 2.77867 339. RY*( 1) C 15 0.00474 1.36390 340. RY*( 2) C 15 0.00177 1.49855 341. RY*( 3) C 15 0.00140 0.42478 342. RY*( 4) C 15 0.00086 2.29746 343. RY*( 5) C 15 0.00056 2.04360 344. RY*( 6) C 15 0.00049 1.26505 345. RY*( 7) C 15 0.00024 1.98479 346. RY*( 8) C 15 0.00022 1.14269 347. RY*( 9) C 15 0.00019 1.18325 348. RY*( 10) C 15 0.00010 2.31294 349. RY*( 11) C 15 0.00006 3.02076 350. RY*( 12) C 15 0.00005 3.39836 351. RY*( 13) C 15 0.00002 3.28787 352. RY*( 14) C 15 0.00001 3.02181 353. RY*( 15) C 15 0.00001 2.05619 354. RY*( 16) C 15 0.00001 1.53481 355. RY*( 17) C 15 0.00000 3.29996 356. RY*( 18) C 15 0.00001 2.03652 357. RY*( 19) C 15 0.00000 1.03805 358. RY*( 20) C 15 0.00000 2.80713 359. RY*( 21) C 15 0.00000 18.98483 360. RY*( 22) C 15 0.00000 3.32014 361. RY*( 1) C 16 0.00634 1.24953 362. RY*( 2) C 16 0.00234 1.24679 363. RY*( 3) C 16 0.00108 0.51055 364. RY*( 4) C 16 0.00057 2.15383 365. RY*( 5) C 16 0.00052 1.71837 366. RY*( 6) C 16 0.00042 2.97240 367. RY*( 7) C 16 0.00022 2.05587 368. RY*( 8) C 16 0.00011 1.55226 369. RY*( 9) C 16 0.00009 2.24232 370. RY*( 10) C 16 0.00005 2.73327 371. RY*( 11) C 16 0.00004 2.10243 372. RY*( 12) C 16 0.00004 2.58086 373. RY*( 13) C 16 0.00004 2.06761 374. RY*( 14) C 16 0.00003 2.63476 375. RY*( 15) C 16 0.00002 1.58102 376. RY*( 16) C 16 0.00000 0.61876 377. RY*( 17) C 16 0.00000 3.14120 378. RY*( 18) C 16 0.00000 2.77547 379. RY*( 19) C 16 0.00000 2.46382 380. RY*( 20) C 16 0.00000 1.51221 381. RY*( 21) C 16 0.00000 19.11527 382. RY*( 22) C 16 0.00000 3.38346 383. RY*( 1) C 17 0.00598 1.34966 384. RY*( 2) C 17 0.00220 1.07057 385. RY*( 3) C 17 0.00129 0.53240 386. RY*( 4) C 17 0.00069 1.73737 387. RY*( 5) C 17 0.00057 2.25054 388. RY*( 6) C 17 0.00049 2.54060 389. RY*( 7) C 17 0.00040 1.83309 390. RY*( 8) C 17 0.00018 2.47805 391. RY*( 9) C 17 0.00009 2.23764 392. RY*( 10) C 17 0.00006 2.12300 393. RY*( 11) C 17 0.00006 2.05192 394. RY*( 12) C 17 0.00003 2.38592 395. RY*( 13) C 17 0.00004 1.33448 396. RY*( 14) C 17 0.00001 2.71392 397. RY*( 15) C 17 0.00002 2.19537 398. RY*( 16) C 17 0.00001 2.35101 399. RY*( 17) C 17 0.00001 2.20347 400. RY*( 18) C 17 0.00002 3.06274 401. RY*( 19) C 17 0.00000 2.89453 402. RY*( 20) C 17 0.00000 17.48291 403. RY*( 21) C 17 0.00000 3.13267 404. RY*( 22) C 17 0.00000 3.32154 405. RY*( 1) H 18 0.00062 1.37305 406. RY*( 2) H 18 0.00021 1.96758 407. RY*( 3) H 18 0.00017 2.04876 408. RY*( 4) H 18 0.00005 2.61879 409. RY*( 5) H 18 0.00004 2.63180 410. RY*( 1) H 19 0.00063 1.14924 411. RY*( 2) H 19 0.00022 1.92341 412. RY*( 3) H 19 0.00016 2.13856 413. RY*( 4) H 19 0.00004 2.67200 414. RY*( 5) H 19 0.00005 2.60731 415. RY*( 1) H 20 0.00077 1.18617 416. RY*( 2) H 20 0.00025 1.93253 417. RY*( 3) H 20 0.00016 1.93829 418. RY*( 4) H 20 0.00004 2.59783 419. RY*( 5) H 20 0.00005 2.78005 420. RY*( 1) O 21 0.00443 0.69709 421. RY*( 2) O 21 0.00411 0.81094 422. RY*( 3) O 21 0.00120 1.18972 423. RY*( 4) O 21 0.00060 1.30297 424. RY*( 5) O 21 0.00042 0.77946 425. RY*( 6) O 21 0.00026 2.58747 426. RY*( 7) O 21 0.00021 1.59734 427. RY*( 8) O 21 0.00019 2.23236 428. RY*( 9) O 21 0.00008 1.45245 429. RY*( 10) O 21 0.00005 2.53283 430. RY*( 11) O 21 0.00004 4.76123 431. RY*( 12) O 21 0.00001 2.31287 432. RY*( 13) O 21 0.00001 2.39015 433. RY*( 14) O 21 0.00000 6.91505 434. RY*( 15) O 21 0.00000 4.94029 435. RY*( 16) O 21 0.00001 2.23931 436. RY*( 17) O 21 0.00000 49.27685 437. RY*( 18) O 21 0.00000 6.72814 438. RY*( 19) O 21 0.00000 4.86614 439. RY*( 20) O 21 0.00000 6.76549 440. RY*( 21) O 21 0.00000 6.38459 441. RY*( 22) O 21 0.00000 6.82405 442. RY*( 1) C 22 0.00297 1.15687 443. RY*( 2) C 22 0.00251 1.31041 444. RY*( 3) C 22 0.00155 0.81455 445. RY*( 4) C 22 0.00034 1.80210 446. RY*( 5) C 22 0.00031 0.71010 447. RY*( 6) C 22 0.00015 1.43695 448. RY*( 7) C 22 0.00009 1.03605 449. RY*( 8) C 22 0.00004 1.86907 450. RY*( 9) C 22 0.00002 1.23891 451. RY*( 10) C 22 0.00001 1.47068 452. RY*( 11) C 22 0.00000 1.66181 453. RY*( 12) C 22 0.00000 2.22032 454. RY*( 13) C 22 0.00000 22.69212 455. RY*( 14) C 22 0.00000 2.53048 456. RY*( 15) C 22 0.00001 1.29671 457. RY*( 16) C 22 0.00000 2.88443 458. RY*( 17) C 22 0.00001 2.27976 459. RY*( 18) C 22 0.00000 3.12308 460. RY*( 19) C 22 0.00000 1.78112 461. RY*( 20) C 22 0.00000 2.92458 462. RY*( 21) C 22 0.00000 2.51341 463. RY*( 22) C 22 0.00000 2.64181 464. RY*( 1) H 23 0.00036 0.52599 465. RY*( 2) H 23 0.00015 2.15255 466. RY*( 3) H 23 0.00013 1.78883 467. RY*( 4) H 23 0.00006 2.17949 468. RY*( 5) H 23 0.00002 2.50368 469. RY*( 1) H 24 0.00160 0.54504 470. RY*( 2) H 24 0.00021 2.06606 471. RY*( 3) H 24 0.00010 2.04845 472. RY*( 4) H 24 0.00010 2.02434 473. RY*( 5) H 24 0.00003 2.57462 474. RY*( 1) H 25 0.00162 0.54470 475. RY*( 2) H 25 0.00021 2.06343 476. RY*( 3) H 25 0.00011 1.94468 477. RY*( 4) H 25 0.00009 2.11923 478. RY*( 5) H 25 0.00003 2.58488 479. RY*( 1) O 26 0.00311 0.58077 480. RY*( 2) O 26 0.00130 1.13060 481. RY*( 3) O 26 0.00069 1.06876 482. RY*( 4) O 26 0.00030 1.94819 483. RY*( 5) O 26 0.00012 1.95504 484. RY*( 6) O 26 0.00010 1.90655 485. RY*( 7) O 26 0.00009 2.26778 486. RY*( 8) O 26 0.00006 2.26685 487. RY*( 9) O 26 0.00004 1.42071 488. RY*( 10) O 26 0.00002 4.71971 489. RY*( 11) O 26 0.00002 1.32138 490. RY*( 12) O 26 0.00002 1.59345 491. RY*( 13) O 26 0.00003 2.57421 492. RY*( 14) O 26 0.00000 6.68017 493. RY*( 15) O 26 0.00000 4.93167 494. RY*( 16) O 26 0.00000 6.64452 495. RY*( 17) O 26 0.00000 2.15092 496. RY*( 18) O 26 0.00000 6.39482 497. RY*( 19) O 26 0.00001 4.18742 498. RY*( 20) O 26 0.00000 6.13207 499. RY*( 21) O 26 0.00000 49.63043 500. RY*( 22) O 26 0.00000 6.81471 501. RY*( 1) H 27 0.00122 2.01677 502. RY*( 2) H 27 0.00075 1.92838 503. RY*( 3) H 27 0.00035 2.19600 504. RY*( 4) H 27 0.00011 2.17628 505. RY*( 5) H 27 0.00002 1.91785 506. RY*( 1) H 28 0.00125 0.88991 507. RY*( 2) H 28 0.00025 2.10931 508. RY*( 3) H 28 0.00008 2.45675 509. RY*( 4) H 28 0.00005 2.83743 510. RY*( 5) H 28 0.00006 2.21659 511. RY*( 1) H 29 0.00263 0.75645 512. RY*( 2) H 29 0.00023 2.23541 513. RY*( 3) H 29 0.00013 2.27938 514. RY*( 4) H 29 0.00011 2.36165 515. RY*( 5) H 29 0.00005 2.96429 516. RY*( 1) H 30 0.00258 0.90082 517. RY*( 2) H 30 0.00052 2.09934 518. RY*( 3) H 30 0.00036 2.33295 519. RY*( 4) H 30 0.00017 2.37103 520. RY*( 5) H 30 0.00003 2.93523 521. RY*( 1) H 31 0.00084 1.41643 522. RY*( 2) H 31 0.00023 1.96839 523. RY*( 3) H 31 0.00014 2.00485 524. RY*( 4) H 31 0.00005 2.57726 525. RY*( 5) H 31 0.00004 2.66217 526. RY*( 1) H 32 0.00066 1.28373 527. RY*( 2) H 32 0.00019 1.95265 528. RY*( 3) H 32 0.00015 2.12296 529. RY*( 4) H 32 0.00005 2.62888 530. RY*( 5) H 32 0.00005 2.62458 531. RY*( 1) H 33 0.00078 0.87123 532. RY*( 2) H 33 0.00011 2.09902 533. RY*( 3) H 33 0.00010 2.01183 534. RY*( 4) H 33 0.00007 2.31465 535. RY*( 5) H 33 0.00003 2.50219 536. RY*( 1) H 34 0.00086 0.70577 537. RY*( 2) H 34 0.00014 2.06453 538. RY*( 3) H 34 0.00010 2.02788 539. RY*( 4) H 34 0.00006 2.22280 540. RY*( 5) H 34 0.00005 2.82079 541. RY*( 1) H 35 0.00087 0.70041 542. RY*( 2) H 35 0.00014 2.04117 543. RY*( 3) H 35 0.00010 0.85706 544. RY*( 4) H 35 0.00006 1.96494 545. RY*( 5) H 35 0.00004 2.93592 546. BD*( 1) C 1 - C 2 0.01652 0.43250 547. BD*( 1) C 1 - H 33 0.00411 0.41005 548. BD*( 1) C 1 - H 34 0.01069 0.40466 549. BD*( 1) C 1 - H 35 0.01004 0.40484 550. BD*( 1) C 2 - C 3 0.02477 0.58994 551. BD*( 1) C 2 - C 7 0.02345 0.60577 552. BD*( 2) C 2 - C 7 0.35511 0.05619 554(v),559(v),200(g),548(v) 549(v),90(g),112(v) 553. BD*( 1) C 3 - C 4 0.01302 0.60250 554. BD*( 2) C 3 - C 4 0.32374 0.04851 559(v),552(v),134(g),136(g) 555. BD*( 1) C 3 - H 32 0.01436 0.44594 556. BD*( 1) C 4 - C 5 0.02218 0.56956 557. BD*( 1) C 4 - H 31 0.01395 0.43911 558. BD*( 1) C 5 - C 6 0.02491 0.57852 559. BD*( 2) C 5 - C 6 0.40112 0.04539 554(v),552(v),134(v),157(g) 178(g) 560. BD*( 1) C 5 - N 10 0.02524 0.45873 561. BD*( 1) C 6 - C 7 0.01369 0.59217 562. BD*( 1) C 6 - H 9 0.01350 0.45063 563. BD*( 1) C 7 - H 8 0.01463 0.44824 564. BD*( 1) N 10 - C 11 0.02199 0.35899 565. BD*( 1) N 10 - H 30 0.01761 0.42433 566. BD*( 1) C 11 - C 12 0.01969 0.41791 567. BD*( 1) C 11 - H 28 0.01820 0.39684 568. BD*( 1) C 11 - H 29 0.03264 0.38738 569. BD*( 1) C 12 - C 13 0.03002 0.55658 570. BD*( 2) C 12 - C 13 0.38700 0.02894 575(v),580(v),564(v),568(v) 479(v),304(g) 571. BD*( 1) C 12 - C 17 0.01983 0.57519 572. BD*( 1) C 13 - C 14 0.03508 0.53328 573. BD*( 1) C 13 - O 26 0.02085 0.34808 574. BD*( 1) C 14 - C 15 0.02557 0.70869 575. BD*( 2) C 14 - C 15 0.40194 0.01888 570(v),580(v),341(g),321(g) 576. BD*( 1) C 14 - O 21 0.02894 0.33384 577. BD*( 1) C 15 - C 16 0.01465 0.56859 578. BD*( 1) C 15 - H 20 0.01384 0.42867 579. BD*( 1) C 16 - C 17 0.01465 0.62568 580. BD*( 2) C 16 - C 17 0.34320 0.10983 575(v),570(v),587(r),586(r) 585(r),574(v),385(g),363(g) 579(g),545(r),543(r),584(r) 573(r),341(v),581(g),72(r) 583(r),74(r),588(r) 581. BD*( 1) C 16 - H 19 0.01346 0.45038 582. BD*( 1) C 17 - H 18 0.01401 0.43712 583. BD*( 1) O 21 - C 22 0.00959 0.27550 584. BD*( 1) C 22 - H 23 0.00867 0.39223 585. BD*( 1) C 22 - H 24 0.01834 0.52177 586. BD*( 1) C 22 - H 25 0.01830 0.71276 587. BD*( 1) O 26 - H 27 0.01300 1.18801 ------------------------------- Total Lewis 126.88308 ( 97.6024%) Valence non-Lewis 2.86613 ( 2.2047%) Rydberg non-Lewis 0.25079 ( 0.1929%) ------------------------------- Total unit 1 130.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C15H17N1O2\BESSELMAN\15-M ar-2023\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=C onnectivity\\C15H17O2N amine\\0,1\C\C,1,1.508408456\C,2,1.400177637,1, 121.0980016\C,3,1.383018145,2,121.667509,1,179.6755585,0\C,4,1.4056599 55,3,121.0617409,2,0.14201277,0\C,5,1.398846118,4,117.6262381,3,0.3629 1541,0\C,2,1.390614423,3,117.0275836,4,-0.33159644,0\H,7,1.085242566,2 ,119.3377245,3,-179.5717484,0\H,6,1.081763885,7,118.919093,2,-179.4436 212,0\N,5,1.395823219,4,119.2008487,3,-177.5188042,0\C,10,1.460182017, 5,120.3574018,4,-163.6969789,0\C,11,1.509514017,10,111.6944552,5,178.3 028133,0\C,12,1.391348271,11,120.2906709,10,-68.52331924,0\C,13,1.4028 84621,12,120.9001904,11,-178.9893353,0\C,14,1.38710875,13,120.1606807, 12,-0.00925222,0\C,15,1.394959667,14,119.2185773,13,-0.13036222,0\C,12 ,1.397510843,13,118.1964651,14,0.2328451,0\H,17,1.083524204,12,118.876 1264,13,179.6595318,0\H,16,1.082705374,17,120.1912609,12,-179.9313345, 0\H,15,1.081243558,14,120.7651614,13,179.9954374,0\O,14,1.373158541,15 ,125.9376839,16,179.985581,0\C,21,1.422153925,14,118.2619646,15,0.5371 8464,0\H,22,1.087697864,21,106.0456894,14,179.7115872,0\H,22,1.0934718 42,21,111.0404426,14,-61.43352018,0\H,22,1.093474335,21,111.0382277,14 ,60.83026808,0\O,13,1.368597243,14,119.7101751,15,179.7330508,0\H,26,0 .967787756,13,107.8041334,14,1.62466805,0\H,11,1.091499576,12,108.2403 716,13,171.8105866,0\H,11,1.100739542,12,109.6049176,13,55.22954756,0\ H,10,1.010327924,11,112.1907585,12,42.08967819,0\H,4,1.085279336,5,119 .1438289,6,179.9061674,0\H,3,1.085550695,4,118.8706185,5,-179.9119743, 0\H,1,1.091467029,2,111.1759128,3,177.4436997,0\H,1,1.094324142,2,111. 5761495,3,-62.48633373,0\H,1,1.094020118,2,111.5799808,3,57.28659369,0 \\Version=ES64L-G16RevC.01\State=1-A\HF=-787.2616137\RMSD=8.743e-09\Di pole=0.3475935,-0.4408479,1.6478459\Quadrupole=-1.5451428,-7.7717743,9 .3169171,-4.0154049,4.4283434,-2.8808802\PG=C01 [X(C15H17N1O2)]\\@ The archive entry for this job was punched. ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 0 hours 31 minutes 8.1 seconds. Elapsed time: 0 days 0 hours 31 minutes 14.1 seconds. File lengths (MBytes): RWF= 184 Int= 0 D2E= 0 Chk= 21 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 15 15:41:26 2023.