Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385351/Gau-238369.inp" -scrdir="/scratch/webmo-1704971/385351/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 238370. 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 31-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------------------------------------- C17H18O2 5-hydroxy-5,5-diphenylpentan-2-one conformer 3 ------------------------------------------------------- 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 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 O 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 3 B10 2 A9 1 D8 0 H 2 B11 1 A10 3 D9 0 H 2 B12 1 A11 3 D10 0 C 1 B13 2 A12 3 D11 0 C 14 B14 1 A13 2 D12 0 C 15 B15 14 A14 1 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 H 19 B19 18 A18 17 D17 0 H 18 B20 17 A19 16 D18 0 H 17 B21 16 A20 15 D19 0 H 16 B22 15 A21 14 D20 0 H 15 B23 14 A22 19 D21 0 C 1 B24 2 A23 3 D22 0 C 25 B25 1 A24 2 D23 0 C 26 B26 25 A25 1 D24 0 C 27 B27 26 A26 25 D25 0 C 28 B28 27 A27 26 D26 0 C 29 B29 28 A28 27 D27 0 H 30 B30 29 A29 28 D28 0 H 29 B31 28 A30 27 D29 0 H 28 B32 27 A31 26 D30 0 H 27 B33 26 A32 25 D31 0 H 26 B34 25 A33 30 D32 0 O 1 B35 2 A34 3 D33 0 H 36 B36 1 A35 2 D34 0 Variables: B1 1.54502 B2 1.52403 B3 1.51786 B4 1.51546 B5 1.0884 B6 1.09429 B7 1.093 B8 1.2122 B9 1.09536 B10 1.09547 B11 1.0929 B12 1.09141 B13 1.53788 B14 1.39466 B15 1.39439 B16 1.38781 B17 1.39317 B18 1.38743 B19 1.08302 B20 1.08377 B21 1.08351 B22 1.0837 B23 1.08162 B24 1.53322 B25 1.39392 B26 1.39349 B27 1.38901 B28 1.39229 B29 1.38892 B30 1.08395 B31 1.08373 B32 1.08353 B33 1.08395 B34 1.08082 B35 1.44283 B36 0.96419 A1 113.53904 A2 113.60938 A3 116.24271 A4 109.9875 A5 109.5432 A6 110.95917 A7 122.34503 A8 111.41444 A9 110.49851 A10 108.82975 A11 109.96937 A12 112.69009 A13 123.45 A14 120.75286 A15 120.36239 A16 119.39177 A17 120.18375 A18 119.82678 A19 120.08758 A20 120.3141 A21 119.48306 A22 120.61684 A23 110.43245 A24 121.69208 A25 120.5417 A26 120.45752 A27 119.34594 A28 120.18112 A29 119.22133 A30 120.13486 A31 120.38158 A32 119.4932 A33 119.35089 A34 108.5676 A35 107.56837 D1 174.85919 D2 175.3837 D3 172.16226 D4 -67.73985 D5 50.09045 D6 -4.36864 D7 -62.77314 D8 53.58703 D9 121.54076 D10 -122.55174 D11 -176.45393 D12 -8.23555 D13 179.52125 D14 -0.1334 D15 0.08753 D16 0.11772 D17 179.67803 D18 179.8206 D19 -179.94277 D20 -179.94719 D21 -179.82306 D22 60.30891 D23 -113.86013 D24 179.01668 D25 -0.06934 D26 0.21183 D27 -0.07081 D28 178.83189 D29 179.49816 D30 179.93197 D31 179.88578 D32 179.64822 D33 -56.44623 D34 -76.22497 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 1.545021 3 6 0 1.397212 0.000000 2.153678 4 6 0 1.401309 0.124622 3.666413 5 6 0 2.753180 0.022063 4.343570 6 1 0 2.658681 0.261515 5.401090 7 1 0 3.139540 -0.996214 4.237249 8 1 0 3.478851 0.688792 3.870799 9 8 0 0.385365 0.292212 4.306107 10 1 0 1.950186 -0.906752 1.885676 11 1 0 1.992163 0.825768 1.748471 12 1 0 -0.541104 0.881594 1.897762 13 1 0 -0.551936 -0.864642 1.917756 14 6 0 -1.416141 0.087758 -0.593232 15 6 0 -2.577746 -0.007264 0.172754 16 6 0 -3.834669 0.089970 -0.423088 17 6 0 -3.948672 0.286266 -1.792211 18 6 0 -2.795171 0.383622 -2.567374 19 6 0 -1.545225 0.282440 -1.973772 20 1 0 -0.652389 0.353737 -2.582619 21 1 0 -2.871106 0.534002 -3.637970 22 1 0 -4.925747 0.362634 -2.254262 23 1 0 -4.723750 0.014092 0.191869 24 1 0 -2.521462 -0.154795 1.242786 25 6 0 0.711661 -1.248126 -0.535253 26 6 0 1.910892 -1.161483 -1.240486 27 6 0 2.547787 -2.313145 -1.698586 28 6 0 1.997177 -3.565397 -1.457694 29 6 0 0.798024 -3.660118 -0.756601 30 6 0 0.161993 -2.511854 -0.302677 31 1 0 -0.780580 -2.602425 0.224870 32 1 0 0.352883 -4.630152 -0.568560 33 1 0 2.492884 -4.460019 -1.815415 34 1 0 3.478770 -2.225908 -2.246868 35 1 0 2.343771 -0.189851 -1.432133 36 8 0 0.755969 1.139819 -0.459430 37 1 0 0.202963 1.921273 -0.344619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545021 0.000000 3 C 2.567203 1.524029 0.000000 4 C 3.927058 2.545487 1.517865 0.000000 5 C 5.142673 3.925858 2.575803 1.515459 0.000000 6 H 6.025675 4.691082 3.493620 2.146819 1.088401 7 H 5.366883 4.254086 2.892995 2.145594 1.094287 8 H 5.249755 4.241001 2.784989 2.162462 1.092995 9 O 4.333180 2.803121 2.396283 1.212204 2.383471 10 H 2.860279 2.177492 1.095356 2.129794 2.747497 11 H 2.776284 2.166102 1.095469 2.125845 2.821282 12 H 2.161365 1.092898 2.144707 2.733881 4.192026 13 H 2.174862 1.091407 2.145330 2.802073 4.194593 14 C 1.537882 2.566181 3.932960 5.107246 6.462164 15 C 2.583538 2.920264 4.441216 5.296785 6.768703 16 C 3.858987 4.311175 5.832700 6.643846 8.131752 17 C 4.345800 5.177941 6.650598 7.644933 9.090238 18 C 3.814650 4.987177 6.325469 7.519150 8.869953 19 C 2.522552 3.853492 5.076766 6.365427 7.645449 20 H 2.687129 4.193823 5.172862 6.581836 7.725283 21 H 4.665108 5.949101 7.214353 8.472021 9.777508 22 H 5.429198 6.231295 7.716298 8.668488 10.129822 23 H 4.727666 4.913760 6.427680 7.042800 8.552261 24 H 2.815360 2.544225 4.026126 4.619543 6.121111 25 C 1.533224 2.528205 3.042720 4.473706 5.439126 26 C 2.557217 3.572058 3.623984 5.098176 5.769914 27 C 3.837584 4.728937 4.638362 6.003360 6.480975 28 C 4.338853 5.071200 5.110188 6.342536 6.862658 29 C 3.821747 4.396677 4.714362 5.852457 6.587323 30 C 2.535205 3.122441 3.724091 4.923473 5.892588 31 H 2.726259 3.020715 3.903293 4.903228 6.028191 32 H 4.678258 5.101966 5.471701 6.453067 7.178687 33 H 5.422359 6.115453 6.070088 7.229171 7.621674 34 H 4.701587 5.606686 5.352789 6.693857 7.000980 35 H 2.753236 3.793778 3.713497 5.194448 5.794071 36 O 1.442827 2.426623 2.922107 4.297635 5.320436 37 H 1.962459 2.702448 3.370313 4.555477 5.664779 6 7 8 9 10 6 H 0.000000 7 H 1.779785 0.000000 8 H 1.788025 1.757459 0.000000 9 O 2.523470 3.041424 3.149036 0.000000 10 H 3.771598 2.636752 2.970403 3.121645 0.000000 11 H 3.755564 3.290914 2.594858 3.067244 1.738452 12 H 4.785022 4.748316 4.482197 2.646855 3.066733 13 H 4.869283 4.361691 4.740758 2.814438 2.502682 14 C 7.250260 6.727761 6.652050 5.224055 4.297231 15 C 7.404588 7.084172 7.130386 5.094538 4.923956 16 C 8.724338 8.458021 8.501978 6.341520 6.307804 17 C 9.767360 9.393715 9.348787 7.481537 7.053132 18 C 9.656906 9.133872 8.994807 7.574225 6.634238 19 C 8.488926 7.884083 7.717868 6.569943 5.341106 20 H 8.643570 7.919072 7.669812 6.966725 5.322395 21 H 10.599878 10.024395 9.835016 8.589029 7.472034 22 H 10.776744 10.441984 10.404808 8.441049 8.125816 23 H 9.038667 8.900402 9.015122 6.565620 6.946824 24 H 6.655727 6.459237 6.604685 4.246575 4.579780 25 C 6.427291 5.360488 5.551782 5.090960 2.740689 26 C 6.833348 5.616268 5.657495 5.933393 3.136769 27 C 7.552919 6.108897 6.395042 6.893496 3.896409 28 C 7.881990 6.351226 6.977559 7.120427 4.271852 29 C 7.533818 6.125163 6.892945 6.436008 3.986242 30 C 6.816010 5.636832 6.218005 5.399404 3.250058 31 H 6.842801 5.834933 6.501359 5.137591 3.618102 32 H 8.054926 6.638280 7.600708 6.927705 4.736914 33 H 8.625447 7.003632 7.734043 8.031088 5.159293 34 H 8.084002 6.608404 6.776528 7.671477 4.599419 35 H 6.855351 5.781467 5.493770 6.082362 3.417120 36 O 6.223940 5.683559 5.135017 4.854495 3.333786 37 H 6.465178 6.174847 5.479070 4.931162 4.003090 11 12 13 14 15 11 H 0.000000 12 H 2.538276 0.000000 13 H 3.059180 1.746383 0.000000 14 C 4.200567 2.756976 2.821166 0.000000 15 C 4.905190 2.813117 2.807852 1.394665 0.000000 16 C 6.261712 4.106164 4.143328 2.424506 1.394395 17 C 6.936930 5.057848 5.160064 2.809033 2.413853 18 C 6.460694 5.026552 5.167848 2.426209 2.776394 19 C 5.163662 4.044258 4.176890 1.400162 2.399500 20 H 5.096548 4.512741 4.663466 2.147492 3.380739 21 H 7.262937 6.016150 6.180683 3.403893 3.860135 22 H 8.005863 6.060834 6.167833 3.892546 3.397108 23 H 6.941564 4.599691 4.599445 3.400307 2.146196 24 H 4.646508 2.329144 2.199660 2.156741 1.081620 25 C 3.340077 3.467663 2.785855 2.513064 3.586253 26 C 3.590213 4.476052 4.015984 3.612297 4.845342 27 C 4.695071 5.716758 4.978390 4.764332 5.923688 28 C 5.437081 6.121901 5.018537 5.073812 6.020680 29 C 5.274895 5.428263 4.097470 4.356121 5.059927 30 C 4.323939 4.105090 2.855403 3.054981 3.742349 31 H 4.664973 3.872248 2.436808 2.882762 3.157117 32 H 6.150035 6.104203 4.602122 5.038723 5.523516 33 H 6.394650 7.178133 6.011175 6.120170 7.034993 34 H 5.242657 6.556974 5.953463 5.661070 6.889001 35 H 3.357283 4.534170 4.479086 3.862351 5.179800 36 O 2.549829 2.702856 3.373350 2.417187 3.581774 37 H 2.963510 2.581248 3.667361 2.458675 3.423342 16 17 18 19 20 16 C 0.000000 17 C 1.387814 0.000000 18 C 2.400989 1.393169 0.000000 19 C 2.771862 2.410298 1.387431 0.000000 20 H 3.854873 3.390395 2.143044 1.083020 0.000000 21 H 3.385422 2.151592 1.083770 2.142615 2.463527 22 H 2.148952 1.083513 2.153564 3.393087 4.285964 23 H 1.083695 2.147417 3.386649 3.855520 4.938534 24 H 2.135312 3.382701 3.857735 3.389758 4.287862 25 C 4.740485 5.064880 4.369209 3.083100 2.935695 26 C 5.936812 6.060930 5.127865 3.816722 3.266133 27 C 6.938126 6.997834 6.047688 4.854434 4.258509 28 C 6.960067 7.092272 6.308148 5.255549 4.862640 29 C 5.969608 6.259198 5.704539 4.745112 4.642098 30 C 4.770460 5.190930 4.717780 3.676307 3.751395 31 H 4.122657 4.738139 4.557596 3.706907 4.078888 32 H 6.311600 6.646192 6.248474 5.450780 5.468652 33 H 7.917000 8.001337 7.210396 6.230756 5.801171 34 H 7.885166 7.853956 6.802551 5.622003 4.881984 35 H 6.266545 6.320695 5.293993 3.954835 3.255162 36 O 4.709295 4.963718 4.198315 2.885104 2.666332 37 H 4.434219 4.690932 4.036560 2.897598 2.863117 21 22 23 24 25 21 H 0.000000 22 H 2.483056 0.000000 23 H 4.286055 2.479080 0.000000 24 H 4.941505 4.275238 2.446021 0.000000 25 C 5.063502 6.109821 5.627219 3.848361 0.000000 26 C 5.611604 7.077451 6.888548 5.179365 1.393921 27 C 6.421203 7.957530 7.865437 6.245593 2.420530 28 C 6.727470 7.999426 7.791319 6.272392 2.805921 29 C 6.273392 7.154514 6.699955 5.225306 2.423666 30 C 5.440690 6.160882 5.522270 3.891673 1.397582 31 H 5.397130 5.667459 4.732425 3.171391 2.153763 32 H 6.817908 7.458783 6.922388 5.618866 3.401166 33 H 7.552108 8.859269 8.725059 7.282254 3.889451 34 H 7.062095 8.794118 8.845698 7.243617 3.397436 35 H 5.708294 7.336691 7.254573 5.552199 2.141990 36 O 4.860638 6.008938 5.631942 3.913453 2.389559 37 H 4.713871 5.690322 5.310147 3.775236 3.215619 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.415249 1.389006 0.000000 29 C 2.777732 2.400696 1.392290 0.000000 30 C 2.400341 2.771292 2.410791 1.388917 0.000000 31 H 3.386385 3.855047 3.387368 2.138688 1.083952 32 H 3.861417 3.385718 2.151271 1.083733 2.143436 33 H 3.398470 2.150752 1.083531 2.152552 3.393637 34 H 2.145704 1.083952 2.147591 3.385891 3.855211 35 H 1.080825 2.149651 3.393390 3.858553 3.380462 36 O 2.690703 4.082778 4.967513 4.809310 3.702984 37 H 3.636342 5.026104 5.878919 5.628121 4.433515 31 32 33 34 35 31 H 0.000000 32 H 2.454780 0.000000 33 H 4.281236 2.482579 0.000000 34 H 4.938959 4.285823 2.479794 0.000000 35 H 4.281091 4.942234 4.289928 2.469321 0.000000 36 O 4.102882 5.785063 6.017786 4.683663 2.288075 37 H 4.664282 6.556966 6.937425 5.616811 3.197278 36 37 36 O 0.000000 37 H 0.964193 0.000000 Stoichiometry C17H18O2 Framework group C1[X(C17H18O2)] Deg. of freedom 105 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 -0.174646 -0.226689 0.549889 2 6 0 0.946240 -1.093446 -0.066095 3 6 0 2.348112 -0.652108 0.337191 4 6 0 3.443906 -1.574404 -0.165322 5 6 0 4.868002 -1.134395 0.108462 6 1 0 5.561648 -1.926535 -0.167195 7 1 0 5.093061 -0.237731 -0.477035 8 1 0 4.999772 -0.868928 1.160509 9 8 0 3.203704 -2.604593 -0.757311 10 1 0 2.566374 0.360641 -0.018486 11 1 0 2.433330 -0.594702 1.427831 12 1 0 0.798518 -2.131751 0.241359 13 1 0 0.868427 -1.084845 -1.154691 14 6 0 -1.581496 -0.740767 0.201209 15 6 0 -1.820736 -1.763372 -0.716469 16 6 0 -3.120390 -2.192558 -0.982995 17 6 0 -4.199084 -1.607978 -0.334372 18 6 0 -3.972155 -0.586187 0.585066 19 6 0 -2.678780 -0.157247 0.846133 20 1 0 -2.509409 0.641082 1.558114 21 1 0 -4.806457 -0.119770 1.095902 22 1 0 -5.208585 -1.942719 -0.541388 23 1 0 -3.282583 -2.989420 -1.699305 24 1 0 -1.000453 -2.242219 -1.233908 25 6 0 -0.028918 1.232933 0.103747 26 6 0 0.280559 2.247642 1.007962 27 6 0 0.427401 3.563306 0.572897 28 6 0 0.268800 3.882831 -0.769521 29 6 0 -0.043336 2.875411 -1.678447 30 6 0 -0.192492 1.564645 -1.244009 31 1 0 -0.454335 0.795806 -1.961837 32 1 0 -0.177948 3.111686 -2.727509 33 1 0 0.382176 4.906436 -1.106296 34 1 0 0.666356 4.339316 1.290993 35 1 0 0.404070 2.005546 2.054058 36 8 0 -0.029401 -0.240042 1.985325 37 1 0 -0.354313 -1.090509 2.302824 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4343789 0.2911448 0.2060126 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 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 **** 7 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 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 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 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 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 **** 14 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 19 0 S 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 **** 20 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 24 0 S 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 **** 25 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 26 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 27 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 28 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 29 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 30 0 S 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 **** 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 **** 36 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 **** 37 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 659 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 942 primitive gaussians, 659 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1375.8246842648 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 621 RedAO= T EigKep= 1.28D-06 NBF= 621 NBsUse= 617 1.00D-06 EigRej= 9.70D-07 NBFU= 617 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) = -809.336676614 A.U. after 15 cycles NFock= 15 Conv=0.29D-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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13434 -19.11487 -10.26332 -10.25035 -10.18895 Alpha occ. eigenvalues -- -10.18605 -10.18008 -10.17948 -10.17912 -10.17858 Alpha occ. eigenvalues -- -10.17846 -10.17718 -10.17704 -10.17612 -10.17591 Alpha occ. eigenvalues -- -10.17570 -10.17557 -10.17497 -10.17211 -1.04918 Alpha occ. eigenvalues -- -1.03897 -0.87137 -0.86164 -0.81166 -0.77963 Alpha occ. eigenvalues -- -0.75630 -0.75289 -0.75069 -0.74389 -0.68946 Alpha occ. eigenvalues -- -0.64071 -0.61683 -0.60834 -0.60599 -0.57608 Alpha occ. eigenvalues -- -0.54431 -0.52464 -0.52322 -0.50138 -0.48312 Alpha occ. eigenvalues -- -0.48137 -0.46543 -0.46050 -0.45296 -0.45130 Alpha occ. eigenvalues -- -0.44443 -0.43822 -0.42893 -0.42795 -0.42499 Alpha occ. eigenvalues -- -0.42112 -0.39535 -0.38035 -0.37926 -0.37071 Alpha occ. eigenvalues -- -0.36921 -0.36768 -0.35873 -0.35340 -0.35014 Alpha occ. eigenvalues -- -0.34478 -0.32643 -0.30008 -0.26397 -0.26241 Alpha occ. eigenvalues -- -0.25988 -0.25574 -0.24729 Alpha virt. eigenvalues -- -0.02843 -0.02377 -0.02280 -0.01791 -0.01038 Alpha virt. eigenvalues -- -0.00551 0.00526 0.00881 0.01485 0.01751 Alpha virt. eigenvalues -- 0.02811 0.03274 0.03728 0.04024 0.04575 Alpha virt. eigenvalues -- 0.04741 0.05248 0.05460 0.06261 0.06697 Alpha virt. eigenvalues -- 0.07002 0.07388 0.07420 0.08431 0.08850 Alpha virt. eigenvalues -- 0.09429 0.09500 0.10012 0.10426 0.10589 Alpha virt. eigenvalues -- 0.11040 0.11336 0.11905 0.11918 0.12641 Alpha virt. eigenvalues -- 0.12940 0.13696 0.14033 0.14354 0.14437 Alpha virt. eigenvalues -- 0.14765 0.15093 0.15398 0.15598 0.15980 Alpha virt. eigenvalues -- 0.16136 0.16548 0.16710 0.17234 0.17904 Alpha virt. eigenvalues -- 0.17984 0.18321 0.18561 0.18900 0.19014 Alpha virt. eigenvalues -- 0.19458 0.19638 0.20013 0.20351 0.20450 Alpha virt. eigenvalues -- 0.20884 0.20975 0.21294 0.21591 0.22061 Alpha virt. eigenvalues -- 0.22275 0.22609 0.22778 0.23141 0.23300 Alpha virt. eigenvalues -- 0.23438 0.23611 0.24087 0.24394 0.25160 Alpha virt. eigenvalues -- 0.25778 0.25971 0.26167 0.26396 0.26607 Alpha virt. eigenvalues -- 0.26723 0.27027 0.27527 0.28061 0.28267 Alpha virt. eigenvalues -- 0.28984 0.29441 0.30217 0.30371 0.30639 Alpha virt. eigenvalues -- 0.31218 0.31817 0.32013 0.32366 0.32522 Alpha virt. eigenvalues -- 0.32958 0.33529 0.33872 0.34077 0.34782 Alpha virt. eigenvalues -- 0.35744 0.36498 0.36768 0.37230 0.37948 Alpha virt. eigenvalues -- 0.38845 0.39032 0.39871 0.41436 0.41872 Alpha virt. eigenvalues -- 0.43117 0.43932 0.44388 0.44933 0.45759 Alpha virt. eigenvalues -- 0.46391 0.47394 0.47780 0.49170 0.50149 Alpha virt. eigenvalues -- 0.50673 0.50776 0.51196 0.51378 0.51689 Alpha virt. eigenvalues -- 0.52011 0.52497 0.53136 0.53670 0.53830 Alpha virt. eigenvalues -- 0.54573 0.54694 0.55662 0.56033 0.56722 Alpha virt. eigenvalues -- 0.57425 0.57635 0.58710 0.58966 0.59750 Alpha virt. eigenvalues -- 0.60059 0.60495 0.61117 0.61617 0.62070 Alpha virt. eigenvalues -- 0.62742 0.63086 0.63541 0.64306 0.64513 Alpha virt. eigenvalues -- 0.64600 0.65022 0.65107 0.65679 0.66272 Alpha virt. eigenvalues -- 0.66543 0.66981 0.67188 0.67281 0.68456 Alpha virt. eigenvalues -- 0.69127 0.69748 0.70080 0.70845 0.70950 Alpha virt. eigenvalues -- 0.71717 0.71985 0.72144 0.72670 0.73288 Alpha virt. eigenvalues -- 0.73576 0.74482 0.74862 0.75546 0.76472 Alpha virt. eigenvalues -- 0.76562 0.76758 0.77448 0.78070 0.78838 Alpha virt. eigenvalues -- 0.79132 0.79524 0.80191 0.80598 0.80960 Alpha virt. eigenvalues -- 0.81305 0.81444 0.81654 0.82358 0.82803 Alpha virt. eigenvalues -- 0.83485 0.83878 0.84348 0.85301 0.85654 Alpha virt. eigenvalues -- 0.86225 0.86549 0.88160 0.88439 0.88741 Alpha virt. eigenvalues -- 0.90508 0.92257 0.93013 0.94331 0.95580 Alpha virt. eigenvalues -- 0.96294 0.97900 0.98694 0.99752 1.00228 Alpha virt. eigenvalues -- 1.01090 1.01975 1.02752 1.03162 1.04089 Alpha virt. eigenvalues -- 1.05098 1.05935 1.07559 1.08180 1.09218 Alpha virt. eigenvalues -- 1.09990 1.10930 1.11787 1.12314 1.13211 Alpha virt. eigenvalues -- 1.14232 1.15376 1.16415 1.17646 1.18004 Alpha virt. eigenvalues -- 1.19029 1.20062 1.20907 1.22315 1.22385 Alpha virt. eigenvalues -- 1.23427 1.24104 1.24266 1.25108 1.25807 Alpha virt. eigenvalues -- 1.26581 1.27053 1.27769 1.28183 1.29008 Alpha virt. eigenvalues -- 1.29750 1.30723 1.31334 1.32233 1.32375 Alpha virt. eigenvalues -- 1.34130 1.34910 1.35272 1.35714 1.36314 Alpha virt. eigenvalues -- 1.36698 1.37052 1.37438 1.38041 1.39190 Alpha virt. eigenvalues -- 1.40551 1.41585 1.42744 1.43995 1.44176 Alpha virt. eigenvalues -- 1.45518 1.46582 1.48045 1.48659 1.49609 Alpha virt. eigenvalues -- 1.50143 1.51361 1.53496 1.54360 1.54924 Alpha virt. eigenvalues -- 1.55866 1.56410 1.57103 1.57993 1.58516 Alpha virt. eigenvalues -- 1.59586 1.60853 1.61988 1.62573 1.63095 Alpha virt. eigenvalues -- 1.65016 1.65179 1.65439 1.67598 1.68150 Alpha virt. eigenvalues -- 1.69477 1.70164 1.71794 1.72895 1.78043 Alpha virt. eigenvalues -- 1.78228 1.79020 1.79779 1.80194 1.80558 Alpha virt. eigenvalues -- 1.81795 1.82955 1.84256 1.85936 1.87294 Alpha virt. eigenvalues -- 1.91515 1.92125 1.92552 1.95107 1.95676 Alpha virt. eigenvalues -- 1.97537 1.98669 2.00335 2.00966 2.01607 Alpha virt. eigenvalues -- 2.02533 2.06492 2.11883 2.12926 2.15715 Alpha virt. eigenvalues -- 2.16718 2.17200 2.19670 2.20337 2.21840 Alpha virt. eigenvalues -- 2.23859 2.24492 2.25524 2.26107 2.28107 Alpha virt. eigenvalues -- 2.30831 2.31907 2.33453 2.35108 2.35660 Alpha virt. eigenvalues -- 2.36318 2.36458 2.36646 2.39068 2.41922 Alpha virt. eigenvalues -- 2.43253 2.45482 2.46835 2.48226 2.50740 Alpha virt. eigenvalues -- 2.53162 2.56397 2.60048 2.61067 2.61698 Alpha virt. eigenvalues -- 2.62002 2.64752 2.66395 2.66810 2.67159 Alpha virt. eigenvalues -- 2.67933 2.68445 2.69543 2.72779 2.73441 Alpha virt. eigenvalues -- 2.74858 2.75442 2.75979 2.76450 2.77224 Alpha virt. eigenvalues -- 2.77600 2.78842 2.82064 2.83326 2.84279 Alpha virt. eigenvalues -- 2.84617 2.84974 2.85820 2.85938 2.88446 Alpha virt. eigenvalues -- 2.89544 2.90915 2.91838 2.93768 2.94323 Alpha virt. eigenvalues -- 2.94991 2.96475 2.97970 2.98800 2.99484 Alpha virt. eigenvalues -- 3.02228 3.03024 3.04755 3.06913 3.07588 Alpha virt. eigenvalues -- 3.08671 3.11503 3.12409 3.13713 3.14191 Alpha virt. eigenvalues -- 3.14712 3.15736 3.18042 3.18757 3.19733 Alpha virt. eigenvalues -- 3.21431 3.22275 3.22927 3.23969 3.25696 Alpha virt. eigenvalues -- 3.27562 3.28972 3.30109 3.30378 3.30587 Alpha virt. eigenvalues -- 3.31167 3.32507 3.33001 3.33352 3.34590 Alpha virt. eigenvalues -- 3.35364 3.35753 3.36066 3.36416 3.39226 Alpha virt. eigenvalues -- 3.40354 3.40749 3.41464 3.43492 3.44269 Alpha virt. eigenvalues -- 3.44851 3.45665 3.47562 3.47816 3.49360 Alpha virt. eigenvalues -- 3.50787 3.51486 3.52196 3.53233 3.53758 Alpha virt. eigenvalues -- 3.54759 3.55193 3.56194 3.58031 3.58468 Alpha virt. eigenvalues -- 3.58937 3.59452 3.60391 3.60456 3.60980 Alpha virt. 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0.116843 0.015134 0.003625 -0.017756 -0.204262 17 C 0.066172 0.039116 0.005486 -0.002219 -0.005285 -0.020380 18 C -0.265524 0.257268 -0.043218 -0.007815 0.040629 -0.114605 19 C 0.818939 0.729334 0.096877 0.005036 -0.053823 -0.628885 20 H 0.029575 0.015966 0.009771 -0.001154 0.000416 -0.019006 21 H -0.002172 0.000223 -0.000115 -0.000077 0.000223 -0.000816 22 H -0.000078 -0.000148 -0.000000 -0.000005 -0.000082 -0.000210 23 H -0.000989 -0.000034 -0.000002 -0.000010 0.000014 0.000318 24 H -0.022580 -0.002800 -0.000364 -0.000016 0.003968 0.004786 25 C 14.861587 2.852667 0.009560 -0.459758 -1.253643 -4.712196 26 C 2.852667 7.948232 0.482099 -0.262791 -0.028609 -2.887044 27 C 0.009560 0.482099 6.042468 0.450914 0.279235 -0.917241 28 C -0.459758 -0.262791 0.450914 5.455260 0.155526 0.711971 29 C -1.253643 -0.028609 0.279235 0.155526 6.910014 -1.064258 30 C -4.712196 -2.887044 -0.917241 0.711971 -1.064258 12.435618 31 H -0.068164 0.010696 -0.007651 0.020136 -0.065293 0.427693 32 H 0.027515 -0.000131 0.014101 -0.070419 0.385957 -0.019793 33 H -0.003013 0.009003 -0.055655 0.430649 -0.073740 0.030196 34 H 0.000575 -0.032260 0.418617 -0.061937 0.021668 -0.014352 35 H -0.025668 0.354896 -0.067352 0.020820 -0.000643 0.058638 36 O 0.273289 0.036241 0.049321 0.016530 -0.030097 0.003725 37 H -0.052234 -0.081125 -0.022079 -0.002404 0.003757 0.022132 31 32 33 34 35 36 1 C 0.020470 -0.001119 -0.000346 0.003440 0.016301 -0.429385 2 C -0.009616 0.000181 -0.000044 -0.000371 -0.008208 -0.082794 3 C 0.005774 -0.001264 -0.000228 -0.000001 -0.001896 0.093675 4 C 0.000198 -0.000002 -0.000048 0.000034 -0.001626 -0.001497 5 C 0.000363 -0.000023 -0.000002 0.000000 -0.000016 0.007223 6 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000004 7 H -0.000001 0.000000 -0.000000 0.000000 -0.000003 -0.000009 8 H -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 -0.000117 9 O 0.000135 -0.000001 -0.000000 0.000000 -0.000007 0.000928 10 H -0.000220 -0.000014 0.000001 -0.000017 -0.000514 -0.001989 11 H 0.000010 0.000000 0.000000 -0.000000 -0.000015 -0.000086 12 H -0.000300 -0.000001 0.000000 -0.000001 -0.000129 -0.019336 13 H 0.000964 -0.000011 0.000001 -0.000001 -0.000009 0.013894 14 C 0.017188 0.000764 0.000524 -0.000191 0.020571 -0.228655 15 C -0.021614 0.000801 0.000153 -0.000243 -0.000416 0.061342 16 C -0.004088 0.000064 -0.000002 -0.000003 0.000160 0.016270 17 C -0.003475 0.000066 0.000007 -0.000014 -0.000280 0.022044 18 C 0.008012 -0.000294 -0.000133 0.000187 -0.001766 0.090114 19 C 0.005871 0.000025 -0.000476 0.000617 -0.009114 0.090687 20 H -0.000073 -0.000002 0.000001 -0.000010 -0.000166 0.003012 21 H -0.000005 0.000000 0.000000 -0.000000 0.000001 0.000061 22 H 0.000004 -0.000000 0.000000 0.000000 0.000000 -0.000015 23 H -0.000013 -0.000000 0.000000 -0.000000 -0.000000 0.000018 24 H -0.000807 0.000000 0.000000 -0.000000 0.000007 -0.001105 25 C -0.068164 0.027515 -0.003013 0.000575 -0.025668 0.273289 26 C 0.010696 -0.000131 0.009003 -0.032260 0.354896 0.036241 27 C -0.007651 0.014101 -0.055655 0.418617 -0.067352 0.049321 28 C 0.020136 -0.070419 0.430649 -0.061937 0.020820 0.016530 29 C -0.065293 0.385957 -0.073740 0.021668 -0.000643 -0.030097 30 C 0.427693 -0.019793 0.030196 -0.014352 0.058638 0.003725 31 H 0.569911 -0.005758 -0.000429 0.000097 -0.000406 0.000283 32 H -0.005758 0.591975 -0.005661 -0.000428 0.000085 0.000037 33 H -0.000429 -0.005661 0.592727 -0.005920 -0.000410 -0.000010 34 H 0.000097 -0.000428 -0.005920 0.592697 -0.005547 0.000105 35 H -0.000406 0.000085 -0.000410 -0.005547 0.539592 -0.005050 36 O 0.000283 0.000037 -0.000010 0.000105 -0.005050 8.264939 37 H -0.000103 -0.000001 0.000000 -0.000006 -0.001661 0.173062 37 1 C 0.114818 2 C 0.075821 3 C -0.024291 4 C 0.002225 5 C -0.000041 6 H -0.000000 7 H -0.000002 8 H 0.000001 9 O 0.000215 10 H 0.000547 11 H -0.001508 12 H 0.001709 13 H -0.000876 14 C 0.076857 15 C -0.023612 16 C -0.019323 17 C 0.001997 18 C 0.025654 19 C -0.018458 20 H -0.001043 21 H 0.000043 22 H -0.000001 23 H 0.000012 24 H 0.000386 25 C -0.052234 26 C -0.081125 27 C -0.022079 28 C -0.002404 29 C 0.003757 30 C 0.022132 31 H -0.000103 32 H -0.000001 33 H 0.000000 34 H -0.000006 35 H -0.001661 36 O 0.173062 37 H 0.510472 Mulliken charges: 1 1 C 1.069239 2 C -0.345050 3 C -0.525353 4 C 0.372461 5 C -0.593644 6 H 0.144094 7 H 0.141136 8 H 0.131873 9 O -0.440751 10 H 0.142487 11 H 0.154644 12 H 0.145709 13 H 0.126317 14 C 0.720764 15 C -0.331605 16 C -0.259703 17 C -0.134779 18 C -0.396019 19 C -0.335368 20 H 0.109612 21 H 0.084983 22 H 0.084927 23 H 0.085372 24 H 0.109141 25 C 0.740866 26 C 0.096958 27 C -0.140609 28 C -0.105233 29 C -0.272529 30 C -0.871852 31 H 0.100209 32 H 0.083350 33 H 0.082854 34 H 0.083265 35 H 0.119831 36 O -0.416655 37 H 0.239060 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.069239 2 C -0.073024 3 C -0.228223 4 C 0.372461 5 C -0.176540 9 O -0.440751 14 C 0.720764 15 C -0.222464 16 C -0.174332 17 C -0.049853 18 C -0.311036 19 C -0.225756 25 C 0.740866 26 C 0.216789 27 C -0.057344 28 C -0.022380 29 C -0.189179 30 C -0.771644 36 O -0.177595 Electronic spatial extent (au): = 5540.3395 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2994 Y= 1.3594 Z= 0.7172 Tot= 1.5659 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.1662 YY= -117.0997 ZZ= -110.8598 XY= 9.4227 XZ= 4.1418 YZ= -3.5807 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2090 YY= -5.7245 ZZ= 0.5154 XY= 9.4227 XZ= 4.1418 YZ= -3.5807 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.7131 YYY= 38.0999 ZZZ= 3.9884 XYY= -20.7979 XXY= -0.7245 XXZ= 20.4910 XZZ= 2.8442 YZZ= -0.8126 YYZ= 8.0544 XYZ= -20.5345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3863.6231 YYYY= -2624.5959 ZZZZ= -706.1515 XXXY= 38.6422 XXXZ= 20.2680 YYYX= 98.5183 YYYZ= -19.4566 ZZZX= -1.1222 ZZZY= -20.0365 XXYY= -1262.8023 XXZZ= -845.7051 YYZZ= -525.3566 XXYZ= 0.9877 YYXZ= 67.3601 ZZXY= 1.3902 N-N= 1.375824684265D+03 E-N=-4.635247358614D+03 KE= 8.059121345720D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.134344 29.126003 2 O -19.114875 29.127414 3 O -10.263325 15.957530 4 O -10.250348 15.961264 5 O -10.188948 15.951842 6 O -10.186046 15.951468 7 O -10.180084 15.949533 8 O -10.179485 15.951294 9 O -10.179123 15.951617 10 O -10.178578 15.955215 11 O -10.178456 15.953336 12 O -10.177182 15.952634 13 O -10.177042 15.950036 14 O -10.176117 15.952184 15 O -10.175914 15.951394 16 O -10.175699 15.954234 17 O -10.175570 15.953296 18 O -10.174971 15.954450 19 O -10.172106 15.951836 20 O -1.049176 2.679899 21 O -1.038972 2.487695 22 O -0.871368 1.524553 23 O -0.861637 1.498679 24 O -0.811664 1.529391 25 O -0.779629 1.561285 26 O -0.756305 1.593443 27 O -0.752892 1.619083 28 O -0.750689 1.622850 29 O -0.743891 1.476131 30 O -0.689463 1.591930 31 O -0.640710 1.449177 32 O -0.616835 1.480507 33 O -0.608341 1.509273 34 O -0.605990 1.519155 35 O -0.576077 1.545894 36 O -0.544311 1.312744 37 O -0.524645 1.443091 38 O -0.523223 1.260604 39 O -0.501384 1.456582 40 O -0.483120 1.068427 41 O -0.481373 1.371829 42 O -0.465432 1.417402 43 O -0.460500 1.410729 44 O -0.452961 1.436439 45 O -0.451301 1.497211 46 O -0.444426 1.394637 47 O -0.438224 1.600572 48 O -0.428927 1.294224 49 O -0.427948 1.315334 50 O -0.424985 1.338710 51 O -0.421122 1.207190 52 O -0.395350 1.581456 53 O -0.380350 1.157420 54 O -0.379260 1.399967 55 O -0.370712 1.413704 56 O -0.369208 1.430820 57 O -0.367677 1.178379 58 O -0.358734 1.541797 59 O -0.353398 1.490806 60 O -0.350141 1.478453 61 O -0.344779 1.453321 62 O -0.326432 1.748791 63 O -0.300081 1.983763 64 O -0.263970 1.161981 65 O -0.262405 1.345044 66 O -0.259878 1.223531 67 O -0.255744 2.136592 68 O -0.247287 1.258994 69 V -0.028433 1.299408 70 V -0.023770 1.637377 71 V -0.022801 1.332567 72 V -0.017910 1.251607 73 V -0.010380 1.194276 74 V -0.005507 0.513993 75 V 0.005262 0.328988 76 V 0.008807 0.330583 77 V 0.014845 0.400854 78 V 0.017507 0.294966 79 V 0.028113 0.269918 80 V 0.032742 0.302134 81 V 0.037282 0.306274 82 V 0.040243 0.318869 83 V 0.045751 0.316147 84 V 0.047413 0.309102 85 V 0.052479 0.297502 86 V 0.054600 0.288891 87 V 0.062612 0.344372 88 V 0.066971 0.311606 89 V 0.070019 0.292773 90 V 0.073879 0.334224 91 V 0.074201 0.309528 92 V 0.084315 0.396351 93 V 0.088500 0.333806 94 V 0.094294 0.384269 95 V 0.095000 0.351623 96 V 0.100124 0.389171 97 V 0.104261 0.407263 98 V 0.105889 0.352910 99 V 0.110404 0.480737 100 V 0.113359 0.750497 101 V 0.119052 0.579899 102 V 0.119183 0.797800 103 V 0.126411 0.674050 104 V 0.129403 0.486658 105 V 0.136961 0.473618 106 V 0.140327 0.438325 107 V 0.143545 0.423038 108 V 0.144368 0.496737 109 V 0.147650 0.803414 110 V 0.150929 0.691181 111 V 0.153984 0.721320 112 V 0.155980 0.642478 113 V 0.159803 0.792221 114 V 0.161363 0.736038 115 V 0.165479 0.697560 116 V 0.167103 0.723634 117 V 0.172339 0.607241 118 V 0.179036 0.737500 119 V 0.179843 0.672351 120 V 0.183208 0.527372 121 V 0.185615 0.674222 122 V 0.188997 0.763309 123 V 0.190136 0.733724 124 V 0.194575 0.746064 125 V 0.196379 0.662350 126 V 0.200126 0.716494 127 V 0.203509 0.718041 128 V 0.204501 0.661534 129 V 0.208839 0.762760 130 V 0.209752 0.683397 131 V 0.212936 0.701837 132 V 0.215909 0.818080 133 V 0.220609 0.644377 134 V 0.222753 0.826978 135 V 0.226091 0.726310 136 V 0.227781 0.711263 137 V 0.231408 0.923531 138 V 0.232998 1.010824 139 V 0.234378 0.890632 140 V 0.236111 0.809707 141 V 0.240872 0.905678 142 V 0.243941 0.876930 143 V 0.251596 0.714159 144 V 0.257781 0.988748 145 V 0.259709 0.740797 146 V 0.261665 1.072546 147 V 0.263962 0.827135 148 V 0.266075 0.777027 149 V 0.267228 0.935246 150 V 0.270272 0.803893 151 V 0.275274 0.736334 152 V 0.280612 1.036119 153 V 0.282673 1.148186 154 V 0.289844 1.053855 155 V 0.294412 1.040774 156 V 0.302172 1.012644 157 V 0.303707 0.853643 158 V 0.306389 0.849905 159 V 0.312183 1.174824 160 V 0.318169 0.884921 161 V 0.320131 1.049012 162 V 0.323660 0.951727 163 V 0.325216 1.010380 164 V 0.329582 1.182777 165 V 0.335293 0.954118 166 V 0.338724 1.346255 167 V 0.340766 1.309906 168 V 0.347817 1.338641 169 V 0.357438 1.136239 170 V 0.364984 1.114138 171 V 0.367678 1.166381 172 V 0.372303 1.100073 173 V 0.379478 1.207219 174 V 0.388451 1.516582 175 V 0.390317 1.093272 176 V 0.398713 1.188013 177 V 0.414358 1.153768 178 V 0.418717 1.036147 179 V 0.431169 1.102271 180 V 0.439321 1.337237 181 V 0.443878 1.166501 182 V 0.449328 1.218499 183 V 0.457588 1.433317 184 V 0.463908 1.305279 185 V 0.473945 1.244779 186 V 0.477798 1.764407 187 V 0.491700 1.496984 188 V 0.501486 1.639668 189 V 0.506731 1.529099 190 V 0.507755 1.504018 191 V 0.511957 1.364685 192 V 0.513781 1.549105 193 V 0.516888 1.442620 194 V 0.520111 1.316143 195 V 0.524972 1.521306 196 V 0.531359 1.449553 197 V 0.536698 1.420446 198 V 0.538303 1.456646 199 V 0.545734 1.544588 200 V 0.546940 1.410108 201 V 0.556619 1.539720 202 V 0.560335 1.384537 203 V 0.567223 1.540002 204 V 0.574251 1.564611 205 V 0.576347 1.454734 206 V 0.587102 1.726933 207 V 0.589655 1.666797 208 V 0.597504 1.574257 209 V 0.600593 1.666467 210 V 0.604946 1.636042 211 V 0.611174 1.564396 212 V 0.616167 1.660099 213 V 0.620697 1.596570 214 V 0.627420 1.508059 215 V 0.630864 1.596107 216 V 0.635411 1.670578 217 V 0.643057 1.698600 218 V 0.645131 1.629232 219 V 0.645995 1.703721 220 V 0.650217 1.696735 221 V 0.651066 1.601491 222 V 0.656793 1.737842 223 V 0.662722 1.629631 224 V 0.665434 1.580711 225 V 0.669811 1.507521 226 V 0.671881 1.693967 227 V 0.672807 1.631560 228 V 0.684557 1.706684 229 V 0.691274 1.707511 230 V 0.697480 1.606514 231 V 0.700799 1.585493 232 V 0.708454 1.713649 233 V 0.709505 1.743244 234 V 0.717175 1.857991 235 V 0.719847 1.668596 236 V 0.721438 1.705101 237 V 0.726700 2.052389 238 V 0.732878 1.968302 239 V 0.735757 1.981212 240 V 0.744816 1.809317 241 V 0.748619 1.705570 242 V 0.755460 1.719557 243 V 0.764723 1.736275 244 V 0.765624 1.940830 245 V 0.767578 1.749011 246 V 0.774483 1.635659 247 V 0.780701 2.049069 248 V 0.788382 1.611366 249 V 0.791325 1.772233 250 V 0.795244 1.871708 251 V 0.801907 1.892494 252 V 0.805984 1.803770 253 V 0.809605 1.960361 254 V 0.813054 1.831648 255 V 0.814440 1.828036 256 V 0.816542 1.819305 257 V 0.823576 1.829797 258 V 0.828032 1.749844 259 V 0.834851 1.789279 260 V 0.838783 1.839054 261 V 0.843484 1.766874 262 V 0.853007 1.581680 263 V 0.856545 1.783809 264 V 0.862249 1.797594 265 V 0.865485 1.698293 266 V 0.881599 1.833497 267 V 0.884388 1.719046 268 V 0.887412 1.694883 269 V 0.905079 1.683968 270 V 0.922571 1.714935 271 V 0.930128 1.662433 272 V 0.943307 1.890925 273 V 0.955799 1.825620 274 V 0.962937 1.878164 275 V 0.979001 1.738351 276 V 0.986941 1.765335 277 V 0.997525 1.795713 278 V 1.002278 1.830136 279 V 1.010899 1.893370 280 V 1.019750 1.749777 281 V 1.027525 1.861827 282 V 1.031621 1.797586 283 V 1.040891 1.794933 284 V 1.050982 1.821947 285 V 1.059352 1.851218 286 V 1.075593 1.840755 287 V 1.081797 1.860324 288 V 1.092178 1.982939 289 V 1.099901 1.946612 290 V 1.109303 1.923024 291 V 1.117871 1.941101 292 V 1.123142 1.955190 293 V 1.132111 1.855357 294 V 1.142318 2.033347 295 V 1.153755 1.874087 296 V 1.164150 1.945291 297 V 1.176460 2.083594 298 V 1.180045 1.988662 299 V 1.190285 2.041942 300 V 1.200615 1.975004 301 V 1.209074 2.106223 302 V 1.223151 2.152864 303 V 1.223847 2.134189 304 V 1.234270 2.139471 305 V 1.241040 2.184826 306 V 1.242665 2.143108 307 V 1.251076 2.147677 308 V 1.258069 2.207912 309 V 1.265808 2.266977 310 V 1.270528 2.433932 311 V 1.277693 2.276232 312 V 1.281834 2.208433 313 V 1.290083 2.269789 314 V 1.297504 2.239056 315 V 1.307229 2.394014 316 V 1.313338 2.358352 317 V 1.322330 2.328768 318 V 1.323751 2.499778 319 V 1.341303 2.394357 320 V 1.349103 2.268499 321 V 1.352722 2.386797 322 V 1.357136 2.428192 323 V 1.363141 2.338107 324 V 1.366978 2.310677 325 V 1.370522 2.475342 326 V 1.374378 2.497588 327 V 1.380407 2.375382 328 V 1.391896 2.359225 329 V 1.405514 2.561634 330 V 1.415851 2.439955 331 V 1.427445 2.535507 332 V 1.439946 2.517819 333 V 1.441763 2.396733 334 V 1.455182 2.266649 335 V 1.465824 2.635185 336 V 1.480446 2.586854 337 V 1.486591 2.622255 338 V 1.496085 2.559976 339 V 1.501427 2.452713 340 V 1.513612 2.507004 341 V 1.534957 2.699634 342 V 1.543596 2.780586 343 V 1.549242 2.692875 344 V 1.558656 2.753835 345 V 1.564099 2.707255 346 V 1.571029 2.798807 347 V 1.579928 2.717409 348 V 1.585161 2.544028 349 V 1.595862 2.720429 350 V 1.608527 2.636525 351 V 1.619882 2.708508 352 V 1.625726 2.583006 353 V 1.630947 2.839603 354 V 1.650155 2.688156 355 V 1.651785 2.829559 356 V 1.654389 2.625934 357 V 1.675980 2.491726 358 V 1.681502 2.598626 359 V 1.694766 2.872190 360 V 1.701644 2.694090 361 V 1.717937 2.652735 362 V 1.728952 2.748900 363 V 1.780428 2.771174 364 V 1.782276 2.926626 365 V 1.790199 2.728511 366 V 1.797795 2.737094 367 V 1.801944 2.853450 368 V 1.805580 3.000730 369 V 1.817949 2.887360 370 V 1.829546 2.847972 371 V 1.842564 3.122968 372 V 1.859356 3.294390 373 V 1.872938 2.855315 374 V 1.915153 3.250497 375 V 1.921255 2.940680 376 V 1.925516 3.275077 377 V 1.951067 2.835709 378 V 1.956764 2.783786 379 V 1.975372 3.185551 380 V 1.986692 3.104626 381 V 2.003346 2.859666 382 V 2.009658 2.896057 383 V 2.016071 3.036976 384 V 2.025325 2.895371 385 V 2.064918 3.057463 386 V 2.118830 3.285879 387 V 2.129265 3.214472 388 V 2.157146 3.439798 389 V 2.167181 3.302496 390 V 2.171998 3.291173 391 V 2.196699 3.243831 392 V 2.203373 3.616659 393 V 2.218404 3.401942 394 V 2.238592 3.709217 395 V 2.244922 3.746563 396 V 2.255236 3.927596 397 V 2.261069 4.028628 398 V 2.281073 3.360651 399 V 2.308307 3.805599 400 V 2.319070 3.694019 401 V 2.334535 3.821873 402 V 2.351076 3.973649 403 V 2.356600 4.004393 404 V 2.363175 3.646463 405 V 2.364582 4.116641 406 V 2.366464 4.068138 407 V 2.390679 4.061433 408 V 2.419218 4.007700 409 V 2.432527 3.912254 410 V 2.454819 3.987474 411 V 2.468347 3.952933 412 V 2.482263 4.033332 413 V 2.507402 3.932710 414 V 2.531617 3.680132 415 V 2.563969 3.841764 416 V 2.600481 3.887109 417 V 2.610670 4.212523 418 V 2.616980 4.152509 419 V 2.620021 4.101219 420 V 2.647518 4.057111 421 V 2.663954 3.987550 422 V 2.668096 3.835042 423 V 2.671589 3.758363 424 V 2.679326 3.997548 425 V 2.684446 5.043938 426 V 2.695427 4.132333 427 V 2.727788 4.869753 428 V 2.734406 4.571947 429 V 2.748584 4.483676 430 V 2.754422 4.193007 431 V 2.759793 4.580298 432 V 2.764500 4.277798 433 V 2.772241 4.249155 434 V 2.776000 4.478624 435 V 2.788416 4.837991 436 V 2.820641 4.872248 437 V 2.833256 4.927128 438 V 2.842794 5.301580 439 V 2.846172 6.114543 440 V 2.849738 6.205533 441 V 2.858195 5.775655 442 V 2.859379 5.293055 443 V 2.884458 5.552362 444 V 2.895438 4.723161 445 V 2.909151 5.394665 446 V 2.918379 5.788222 447 V 2.937680 5.659613 448 V 2.943225 5.463088 449 V 2.949910 5.511036 450 V 2.964755 5.165250 451 V 2.979699 5.216146 452 V 2.988002 5.583561 453 V 2.994842 5.397033 454 V 3.022277 5.262964 455 V 3.030241 5.202364 456 V 3.047549 4.966213 457 V 3.069132 5.874462 458 V 3.075883 5.480166 459 V 3.086710 5.539522 460 V 3.115027 5.539062 461 V 3.124090 5.794503 462 V 3.137127 6.029906 463 V 3.141911 5.445599 464 V 3.147120 5.221904 465 V 3.157364 5.473609 466 V 3.180419 5.180267 467 V 3.187568 5.435990 468 V 3.197334 5.294229 469 V 3.214310 5.326202 470 V 3.222747 5.218806 471 V 3.229270 5.151109 472 V 3.239695 5.621123 473 V 3.256956 5.398783 474 V 3.275622 5.472032 475 V 3.289720 5.469466 476 V 3.301093 5.252336 477 V 3.303780 5.426232 478 V 3.305869 5.063690 479 V 3.311672 5.688972 480 V 3.325068 5.485526 481 V 3.330009 5.209870 482 V 3.333521 5.393310 483 V 3.345901 5.280454 484 V 3.353636 5.217838 485 V 3.357531 5.617897 486 V 3.360660 5.560676 487 V 3.364155 5.183563 488 V 3.392263 5.823956 489 V 3.403539 6.254603 490 V 3.407494 5.850631 491 V 3.414641 6.033426 492 V 3.434923 5.934811 493 V 3.442690 6.251857 494 V 3.448514 5.759198 495 V 3.456655 5.798763 496 V 3.475618 5.827499 497 V 3.478160 5.498215 498 V 3.493603 5.889567 499 V 3.507868 6.109772 500 V 3.514863 5.954567 501 V 3.521959 5.663014 502 V 3.532335 5.636734 503 V 3.537578 5.895457 504 V 3.547588 5.864054 505 V 3.551927 5.728559 506 V 3.561943 5.596813 507 V 3.580309 5.668407 508 V 3.584678 5.387476 509 V 3.589371 5.456415 510 V 3.594522 5.657739 511 V 3.603910 5.806630 512 V 3.604561 5.947856 513 V 3.609797 6.001499 514 V 3.612481 5.679759 515 V 3.630277 6.003331 516 V 3.635524 5.680238 517 V 3.654405 5.772390 518 V 3.660952 5.682344 519 V 3.670769 5.516464 520 V 3.677850 5.710192 521 V 3.692750 5.943418 522 V 3.707188 5.693514 523 V 3.724156 5.597326 524 V 3.729490 5.789361 525 V 3.734343 5.792605 526 V 3.745552 6.015518 527 V 3.759017 5.982917 528 V 3.763998 6.014239 529 V 3.770679 6.012407 530 V 3.775950 6.045053 531 V 3.782500 6.083548 532 V 3.798394 5.878965 533 V 3.808904 6.068554 534 V 3.822210 6.128161 535 V 3.830694 6.142995 536 V 3.837416 6.116916 537 V 3.848050 6.257077 538 V 3.852186 5.990275 539 V 3.860562 6.121782 540 V 3.880857 5.782566 541 V 3.894935 6.204371 542 V 3.907570 6.022605 543 V 3.917377 5.975876 544 V 3.927764 6.095667 545 V 3.934124 6.175359 546 V 3.937912 6.126926 547 V 3.951550 6.073363 548 V 3.959558 6.062146 549 V 3.965655 6.015663 550 V 3.970344 5.960233 551 V 3.993619 6.024529 552 V 3.999391 6.466280 553 V 4.019385 6.060062 554 V 4.052985 6.142540 555 V 4.069757 6.501322 556 V 4.090353 6.159898 557 V 4.109315 6.168225 558 V 4.151610 6.170863 559 V 4.184282 6.390503 560 V 4.190370 6.235777 561 V 4.199044 6.285220 562 V 4.245572 6.515600 563 V 4.249370 6.862999 564 V 4.278713 6.535777 565 V 4.280249 6.672243 566 V 4.300399 6.406133 567 V 4.369350 6.479612 568 V 4.435836 6.704012 569 V 4.477090 7.013189 570 V 4.543953 6.845269 571 V 4.547200 6.825654 572 V 4.559407 7.238318 573 V 4.610140 7.257388 574 V 4.633686 7.160492 575 V 4.670141 7.225704 576 V 4.687141 7.549497 577 V 4.843155 7.704029 578 V 4.845326 7.691836 579 V 4.879767 7.930687 580 V 4.942260 8.020460 581 V 5.098320 11.821431 582 V 5.220531 11.770184 583 V 5.301774 8.413906 584 V 5.308046 8.412552 585 V 5.360828 11.786103 586 V 5.565392 11.951698 587 V 5.863181 12.245810 588 V 6.000287 12.337909 589 V 6.834995 10.224144 590 V 6.881693 10.276278 591 V 6.938908 10.347485 592 V 7.070376 10.473812 593 V 7.084920 10.484957 594 V 7.118452 10.520955 595 V 7.227390 10.656262 596 V 7.237929 10.679336 597 V 7.265336 10.653451 598 V 7.410209 10.861747 599 V 23.705910 60.284160 600 V 23.726343 60.294883 601 V 23.894385 60.284194 602 V 23.927295 60.318607 603 V 23.984842 60.389315 604 V 24.008859 60.356799 605 V 24.013788 60.360558 606 V 24.038976 60.399365 607 V 24.054590 60.380871 608 V 24.081938 60.400089 609 V 24.092793 60.417870 610 V 24.122319 60.424527 611 V 24.138848 60.439975 612 V 24.148011 60.466872 613 V 24.153963 60.454972 614 V 24.192685 60.431928 615 V 24.232755 60.483002 616 V 50.008981 123.686413 617 V 50.093911 123.663710 Total kinetic energy from orbitals= 8.059121345720D+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: C17H18O2 5-hydroxy-5,5-diphenylpentan-2-one conformer 3 Storage needed: 1161688 in NPA, 1545823 in NBO (********** available) GSVD: LWork= 190961 too small for GESVD, short by 195609 words or 195609 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99889 -10.11591 2 C 1 S Val( 2S) 0.87393 -0.19128 3 C 1 S Ryd( 4S) 0.00265 3.19006 4 C 1 S Ryd( 3S) 0.00148 1.38889 5 C 1 S Ryd( 5S) 0.00006 19.02810 6 C 1 px Val( 2p) 1.04726 -0.10058 7 C 1 px Ryd( 3p) 0.00358 0.90896 8 C 1 px Ryd( 4p) 0.00126 1.62309 9 C 1 px Ryd( 5p) 0.00019 1.69361 10 C 1 py Val( 2p) 1.05860 -0.10032 11 C 1 py Ryd( 3p) 0.00431 0.88030 12 C 1 py Ryd( 4p) 0.00130 1.56525 13 C 1 py Ryd( 5p) 0.00018 1.73300 14 C 1 pz Val( 2p) 0.73215 -0.08415 15 C 1 pz Ryd( 3p) 0.00975 0.90322 16 C 1 pz Ryd( 4p) 0.00055 1.25254 17 C 1 pz Ryd( 5p) 0.00022 2.28165 18 C 1 dxy Ryd( 3d) 0.00085 2.00262 19 C 1 dxy Ryd( 4d) 0.00016 3.29200 20 C 1 dxz Ryd( 3d) 0.00125 2.01403 21 C 1 dxz Ryd( 4d) 0.00022 3.11412 22 C 1 dyz Ryd( 3d) 0.00078 2.09771 23 C 1 dyz Ryd( 4d) 0.00041 3.26702 24 C 1 dx2y2 Ryd( 3d) 0.00091 2.09679 25 C 1 dx2y2 Ryd( 4d) 0.00033 3.55496 26 C 1 dz2 Ryd( 3d) 0.00149 2.35947 27 C 1 dz2 Ryd( 4d) 0.00033 3.43827 28 C 2 S Cor( 1S) 1.99920 -10.03032 29 C 2 S Val( 2S) 1.01644 -0.22495 30 C 2 S Ryd( 3S) 0.00190 1.17591 31 C 2 S Ryd( 4S) 0.00006 1.85119 32 C 2 S Ryd( 5S) 0.00001 22.45827 33 C 2 px Val( 2p) 1.03165 -0.08380 34 C 2 px Ryd( 3p) 0.00426 0.89195 35 C 2 px Ryd( 4p) 0.00008 1.05367 36 C 2 px Ryd( 5p) 0.00013 3.18315 37 C 2 py Val( 2p) 1.15182 -0.09506 38 C 2 py Ryd( 3p) 0.00432 0.71436 39 C 2 py Ryd( 4p) 0.00023 0.83516 40 C 2 py Ryd( 5p) 0.00010 3.30440 41 C 2 pz Val( 2p) 1.17664 -0.09376 42 C 2 pz Ryd( 3p) 0.00455 0.69036 43 C 2 pz Ryd( 4p) 0.00016 0.80668 44 C 2 pz Ryd( 5p) 0.00005 3.26109 45 C 2 dxy Ryd( 3d) 0.00087 1.62273 46 C 2 dxy Ryd( 4d) 0.00018 3.38942 47 C 2 dxz Ryd( 3d) 0.00059 1.57253 48 C 2 dxz Ryd( 4d) 0.00028 3.21345 49 C 2 dyz Ryd( 3d) 0.00099 1.55699 50 C 2 dyz Ryd( 4d) 0.00019 3.17186 51 C 2 dx2y2 Ryd( 3d) 0.00085 1.70379 52 C 2 dx2y2 Ryd( 4d) 0.00024 3.54064 53 C 2 dz2 Ryd( 3d) 0.00177 1.66497 54 C 2 dz2 Ryd( 4d) 0.00013 3.50025 55 C 3 S Cor( 1S) 1.99916 -10.03645 56 C 3 S Val( 2S) 1.04096 -0.23799 57 C 3 S Ryd( 3S) 0.00121 1.20044 58 C 3 S Ryd( 4S) 0.00007 1.61945 59 C 3 S Ryd( 5S) 0.00001 22.62945 60 C 3 px Val( 2p) 1.06280 -0.09512 61 C 3 px Ryd( 4p) 0.00259 0.78341 62 C 3 px Ryd( 3p) 0.00020 0.66664 63 C 3 px Ryd( 5p) 0.00017 3.30176 64 C 3 py Val( 2p) 1.16642 -0.10506 65 C 3 py Ryd( 3p) 0.00208 0.67932 66 C 3 py Ryd( 4p) 0.00009 0.68673 67 C 3 py Ryd( 5p) 0.00007 3.23400 68 C 3 pz Val( 2p) 1.19686 -0.10587 69 C 3 pz Ryd( 4p) 0.00196 0.66896 70 C 3 pz Ryd( 3p) 0.00019 0.49768 71 C 3 pz Ryd( 5p) 0.00006 3.23478 72 C 3 dxy Ryd( 3d) 0.00125 1.67594 73 C 3 dxy Ryd( 4d) 0.00018 3.39694 74 C 3 dxz Ryd( 3d) 0.00079 1.50841 75 C 3 dxz Ryd( 4d) 0.00019 3.17643 76 C 3 dyz Ryd( 3d) 0.00077 1.55104 77 C 3 dyz Ryd( 4d) 0.00009 3.20629 78 C 3 dx2y2 Ryd( 3d) 0.00105 1.59801 79 C 3 dx2y2 Ryd( 4d) 0.00022 3.44928 80 C 3 dz2 Ryd( 3d) 0.00161 1.60773 81 C 3 dz2 Ryd( 4d) 0.00008 3.41770 82 C 4 S Cor( 1S) 1.99939 -10.13941 83 C 4 S Val( 2S) 0.86048 -0.17162 84 C 4 S Ryd( 3S) 0.00506 0.75545 85 C 4 S Ryd( 4S) 0.00015 2.68330 86 C 4 S Ryd( 5S) 0.00002 20.82459 87 C 4 px Val( 2p) 0.99435 -0.05827 88 C 4 px Ryd( 4p) 0.00426 1.33246 89 C 4 px Ryd( 3p) 0.00053 0.65825 90 C 4 px Ryd( 5p) 0.00013 2.36247 91 C 4 py Val( 2p) 0.78810 -0.02971 92 C 4 py Ryd( 4p) 0.01257 0.94267 93 C 4 py Ryd( 3p) 0.00051 0.57967 94 C 4 py Ryd( 5p) 0.00010 2.56034 95 C 4 pz Val( 2p) 0.72927 -0.08744 96 C 4 pz Ryd( 4p) 0.00474 0.80608 97 C 4 pz Ryd( 3p) 0.00038 0.50865 98 C 4 pz Ryd( 5p) 0.00013 2.48515 99 C 4 dxy Ryd( 4d) 0.00150 3.07473 100 C 4 dxy Ryd( 3d) 0.00002 3.01212 101 C 4 dxz Ryd( 4d) 0.00074 2.81909 102 C 4 dxz Ryd( 3d) 0.00002 2.56499 103 C 4 dyz Ryd( 4d) 0.00072 3.10670 104 C 4 dyz Ryd( 3d) 0.00010 2.60590 105 C 4 dx2y2 Ryd( 4d) 0.00117 3.15262 106 C 4 dx2y2 Ryd( 3d) 0.00003 2.93147 107 C 4 dz2 Ryd( 4d) 0.00073 2.89557 108 C 4 dz2 Ryd( 3d) 0.00007 2.59647 109 C 5 S Cor( 1S) 1.99927 -10.03512 110 C 5 S Val( 2S) 1.11552 -0.27179 111 C 5 S Ryd( 3S) 0.00033 0.62203 112 C 5 S Ryd( 4S) 0.00027 1.05851 113 C 5 S Ryd( 5S) 0.00000 23.33301 114 C 5 px Val( 2p) 1.12028 -0.11421 115 C 5 px Ryd( 4p) 0.00137 0.64027 116 C 5 px Ryd( 3p) 0.00032 0.28638 117 C 5 px Ryd( 5p) 0.00007 2.87318 118 C 5 py Val( 2p) 1.21455 -0.11015 119 C 5 py Ryd( 4p) 0.00187 0.64411 120 C 5 py Ryd( 3p) 0.00005 0.34295 121 C 5 py Ryd( 5p) 0.00002 3.01367 122 C 5 pz Val( 2p) 1.20492 -0.11183 123 C 5 pz Ryd( 4p) 0.00067 0.60023 124 C 5 pz Ryd( 3p) 0.00003 0.29419 125 C 5 pz Ryd( 5p) 0.00002 2.98454 126 C 5 dxy Ryd( 3d) 0.00097 1.65938 127 C 5 dxy Ryd( 4d) 0.00015 3.07443 128 C 5 dxz Ryd( 3d) 0.00034 1.40954 129 C 5 dxz Ryd( 4d) 0.00012 2.85492 130 C 5 dyz Ryd( 3d) 0.00125 1.60708 131 C 5 dyz Ryd( 4d) 0.00003 3.07143 132 C 5 dx2y2 Ryd( 3d) 0.00156 1.68421 133 C 5 dx2y2 Ryd( 4d) 0.00007 3.11107 134 C 5 dz2 Ryd( 3d) 0.00151 1.68365 135 C 5 dz2 Ryd( 4d) 0.00004 3.11676 136 H 6 S Val( 1S) 0.77462 0.03529 137 H 6 S Ryd( 2S) 0.00146 0.88984 138 H 6 S Ryd( 3S) 0.00009 1.88020 139 H 6 px Ryd( 2p) 0.00016 2.39491 140 H 6 py Ryd( 2p) 0.00019 2.40397 141 H 6 pz Ryd( 2p) 0.00013 1.96703 142 H 7 S Val( 1S) 0.77605 0.01551 143 H 7 S Ryd( 2S) 0.00080 0.61509 144 H 7 S Ryd( 3S) 0.00008 2.18471 145 H 7 px Ryd( 2p) 0.00014 2.02059 146 H 7 py Ryd( 2p) 0.00019 2.50832 147 H 7 pz Ryd( 2p) 0.00013 2.15986 148 H 8 S Val( 1S) 0.78243 0.01596 149 H 8 S Ryd( 2S) 0.00082 0.58505 150 H 8 S Ryd( 3S) 0.00008 2.20398 151 H 8 px Ryd( 2p) 0.00013 2.01207 152 H 8 py Ryd( 2p) 0.00011 1.97488 153 H 8 pz Ryd( 2p) 0.00022 2.73185 154 O 9 S Cor( 1S) 1.99974 -18.84379 155 O 9 S Val( 2S) 1.69267 -0.89253 156 O 9 S Ryd( 4S) 0.00075 1.52550 157 O 9 S Ryd( 3S) 0.00012 1.33037 158 O 9 S Ryd( 5S) 0.00000 49.49207 159 O 9 px Val( 2p) 1.87469 -0.26578 160 O 9 px Ryd( 3p) 0.00530 0.73141 161 O 9 px Ryd( 4p) 0.00007 1.20117 162 O 9 px Ryd( 5p) 0.00001 5.11331 163 O 9 py Val( 2p) 1.55266 -0.29518 164 O 9 py Ryd( 3p) 0.00081 0.62604 165 O 9 py Ryd( 4p) 0.00008 1.35730 166 O 9 py Ryd( 5p) 0.00005 5.21388 167 O 9 pz Val( 2p) 1.42684 -0.26541 168 O 9 pz Ryd( 3p) 0.00083 0.58565 169 O 9 pz Ryd( 4p) 0.00005 1.14625 170 O 9 pz Ryd( 5p) 0.00003 5.01840 171 O 9 dxy Ryd( 3d) 0.00423 1.76660 172 O 9 dxy Ryd( 4d) 0.00006 6.94739 173 O 9 dxz Ryd( 3d) 0.00155 1.59657 174 O 9 dxz Ryd( 4d) 0.00002 6.81235 175 O 9 dyz Ryd( 3d) 0.00589 1.92654 176 O 9 dyz Ryd( 4d) 0.00002 6.97290 177 O 9 dx2y2 Ryd( 3d) 0.00464 1.83198 178 O 9 dx2y2 Ryd( 4d) 0.00002 6.93143 179 O 9 dz2 Ryd( 3d) 0.00326 1.63073 180 O 9 dz2 Ryd( 4d) 0.00001 6.85495 181 H 10 S Val( 1S) 0.77072 0.03136 182 H 10 S Ryd( 2S) 0.00088 1.14182 183 H 10 S Ryd( 3S) 0.00013 1.87430 184 H 10 px Ryd( 2p) 0.00018 2.30098 185 H 10 py Ryd( 2p) 0.00022 2.81371 186 H 10 pz Ryd( 2p) 0.00012 2.18846 187 H 11 S Val( 1S) 0.76305 0.03387 188 H 11 S Ryd( 2S) 0.00109 1.09108 189 H 11 S Ryd( 3S) 0.00027 1.92146 190 H 11 px Ryd( 2p) 0.00019 2.22812 191 H 11 py Ryd( 2p) 0.00013 2.11549 192 H 11 pz Ryd( 2p) 0.00024 2.89795 193 H 12 S Val( 1S) 0.78180 0.04512 194 H 12 S Ryd( 2S) 0.00111 1.29146 195 H 12 S Ryd( 3S) 0.00029 1.89299 196 H 12 px Ryd( 2p) 0.00017 2.41694 197 H 12 py Ryd( 2p) 0.00025 2.95443 198 H 12 pz Ryd( 2p) 0.00011 2.24812 199 H 13 S Val( 1S) 0.78531 0.04134 200 H 13 S Ryd( 2S) 0.00161 0.56069 201 H 13 S Ryd( 3S) 0.00024 2.44256 202 H 13 px Ryd( 2p) 0.00016 2.38218 203 H 13 py Ryd( 2p) 0.00013 2.24424 204 H 13 pz Ryd( 2p) 0.00021 3.00480 205 C 14 S Cor( 1S) 1.99894 -10.03892 206 C 14 S Val( 2S) 0.88287 -0.14166 207 C 14 S Ryd( 4S) 0.00195 1.76271 208 C 14 S Ryd( 3S) 0.00139 1.49136 209 C 14 S Ryd( 5S) 0.00002 21.23108 210 C 14 px Val( 2p) 1.05313 -0.05861 211 C 14 px Ryd( 4p) 0.00676 1.14076 212 C 14 px Ryd( 3p) 0.00133 0.81723 213 C 14 px Ryd( 5p) 0.00013 3.56110 214 C 14 py Val( 2p) 1.04705 -0.08482 215 C 14 py Ryd( 4p) 0.00487 0.90074 216 C 14 py Ryd( 3p) 0.00072 0.66936 217 C 14 py Ryd( 5p) 0.00010 3.40022 218 C 14 pz Val( 2p) 1.05129 -0.09134 219 C 14 pz Ryd( 4p) 0.00329 0.81322 220 C 14 pz Ryd( 3p) 0.00097 0.62957 221 C 14 pz Ryd( 5p) 0.00009 3.37702 222 C 14 dxy Ryd( 3d) 0.00061 1.81019 223 C 14 dxy Ryd( 4d) 0.00052 3.62224 224 C 14 dxz Ryd( 3d) 0.00066 1.76862 225 C 14 dxz Ryd( 4d) 0.00049 3.59457 226 C 14 dyz Ryd( 3d) 0.00108 2.15279 227 C 14 dyz Ryd( 4d) 0.00022 3.55362 228 C 14 dx2y2 Ryd( 3d) 0.00067 1.83284 229 C 14 dx2y2 Ryd( 4d) 0.00053 3.67356 230 C 14 dz2 Ryd( 3d) 0.00041 1.42888 231 C 14 dz2 Ryd( 4d) 0.00035 3.50626 232 C 15 S Cor( 1S) 1.99903 -10.02896 233 C 15 S Val( 2S) 0.93720 -0.16054 234 C 15 S Ryd( 3S) 0.00110 1.40621 235 C 15 S Ryd( 4S) 0.00004 2.25453 236 C 15 S Ryd( 5S) 0.00001 19.95401 237 C 15 px Val( 2p) 1.13565 -0.06089 238 C 15 px Ryd( 4p) 0.00453 1.24676 239 C 15 px Ryd( 3p) 0.00012 0.62985 240 C 15 px Ryd( 5p) 0.00011 3.46729 241 C 15 py Val( 2p) 1.05864 -0.08126 242 C 15 py Ryd( 4p) 0.00283 0.81956 243 C 15 py Ryd( 3p) 0.00022 0.47879 244 C 15 py Ryd( 5p) 0.00008 3.18819 245 C 15 pz Val( 2p) 1.05997 -0.08694 246 C 15 pz Ryd( 4p) 0.00293 0.80436 247 C 15 pz Ryd( 3p) 0.00035 0.45958 248 C 15 pz Ryd( 5p) 0.00007 3.11731 249 C 15 dxy Ryd( 3d) 0.00053 1.90403 250 C 15 dxy Ryd( 4d) 0.00045 3.40004 251 C 15 dxz Ryd( 3d) 0.00046 1.75833 252 C 15 dxz Ryd( 4d) 0.00044 3.33949 253 C 15 dyz Ryd( 3d) 0.00119 1.92594 254 C 15 dyz Ryd( 4d) 0.00015 3.44684 255 C 15 dx2y2 Ryd( 3d) 0.00074 1.85714 256 C 15 dx2y2 Ryd( 4d) 0.00027 3.43864 257 C 15 dz2 Ryd( 3d) 0.00052 1.59306 258 C 15 dz2 Ryd( 4d) 0.00011 3.20937 259 C 16 S Cor( 1S) 1.99915 -10.03221 260 C 16 S Val( 2S) 0.94752 -0.16755 261 C 16 S Ryd( 4S) 0.00104 1.49836 262 C 16 S Ryd( 3S) 0.00010 1.09660 263 C 16 S Ryd( 5S) 0.00001 20.91603 264 C 16 px Val( 2p) 1.06292 -0.05020 265 C 16 px Ryd( 4p) 0.00430 0.83704 266 C 16 px Ryd( 3p) 0.00030 0.66953 267 C 16 px Ryd( 5p) 0.00020 3.32151 268 C 16 py Val( 2p) 1.09102 -0.08262 269 C 16 py Ryd( 4p) 0.00444 0.86377 270 C 16 py Ryd( 3p) 0.00026 0.41618 271 C 16 py Ryd( 5p) 0.00004 3.08457 272 C 16 pz Val( 2p) 1.07452 -0.08732 273 C 16 pz Ryd( 4p) 0.00401 0.80142 274 C 16 pz Ryd( 3p) 0.00031 0.41292 275 C 16 pz Ryd( 5p) 0.00004 3.04233 276 C 16 dxy Ryd( 3d) 0.00053 1.81486 277 C 16 dxy Ryd( 4d) 0.00026 3.30513 278 C 16 dxz Ryd( 3d) 0.00048 1.79910 279 C 16 dxz Ryd( 4d) 0.00027 3.27295 280 C 16 dyz Ryd( 3d) 0.00106 1.68236 281 C 16 dyz Ryd( 4d) 0.00034 3.32364 282 C 16 dx2y2 Ryd( 3d) 0.00080 2.22006 283 C 16 dx2y2 Ryd( 4d) 0.00046 3.40946 284 C 16 dz2 Ryd( 3d) 0.00050 1.64356 285 C 16 dz2 Ryd( 4d) 0.00015 3.08045 286 C 17 S Cor( 1S) 1.99914 -10.03158 287 C 17 S Val( 2S) 0.95067 -0.16780 288 C 17 S Ryd( 3S) 0.00103 1.25572 289 C 17 S Ryd( 4S) 0.00009 2.28199 290 C 17 S Ryd( 5S) 0.00001 20.15482 291 C 17 px Val( 2p) 1.15792 -0.05743 292 C 17 px Ryd( 4p) 0.00637 1.07980 293 C 17 px Ryd( 3p) 0.00031 0.39366 294 C 17 px Ryd( 5p) 0.00007 3.43256 295 C 17 py Val( 2p) 1.04293 -0.08012 296 C 17 py Ryd( 4p) 0.00327 0.70442 297 C 17 py Ryd( 3p) 0.00039 0.43848 298 C 17 py Ryd( 5p) 0.00010 3.11457 299 C 17 pz Val( 2p) 1.03077 -0.08465 300 C 17 pz Ryd( 4p) 0.00294 0.65979 301 C 17 pz Ryd( 3p) 0.00044 0.42574 302 C 17 pz Ryd( 5p) 0.00010 3.06187 303 C 17 dxy Ryd( 3d) 0.00055 1.84691 304 C 17 dxy Ryd( 4d) 0.00038 3.21108 305 C 17 dxz Ryd( 3d) 0.00054 1.82117 306 C 17 dxz Ryd( 4d) 0.00027 3.15902 307 C 17 dyz Ryd( 3d) 0.00123 2.20659 308 C 17 dyz Ryd( 4d) 0.00016 3.31002 309 C 17 dx2y2 Ryd( 3d) 0.00065 1.85483 310 C 17 dx2y2 Ryd( 4d) 0.00045 3.28769 311 C 17 dz2 Ryd( 3d) 0.00036 1.61322 312 C 17 dz2 Ryd( 4d) 0.00024 3.05757 313 C 18 S Cor( 1S) 1.99915 -10.03159 314 C 18 S Val( 2S) 0.94818 -0.16697 315 C 18 S Ryd( 4S) 0.00104 1.44122 316 C 18 S Ryd( 3S) 0.00008 0.94206 317 C 18 S Ryd( 5S) 0.00001 21.07447 318 C 18 px Val( 2p) 1.12682 -0.05356 319 C 18 px Ryd( 4p) 0.00583 1.00639 320 C 18 px Ryd( 3p) 0.00029 0.57342 321 C 18 px Ryd( 5p) 0.00013 3.32842 322 C 18 py Val( 2p) 1.05201 -0.08004 323 C 18 py Ryd( 4p) 0.00339 0.74390 324 C 18 py Ryd( 3p) 0.00032 0.51516 325 C 18 py Ryd( 5p) 0.00008 3.07632 326 C 18 pz Val( 2p) 1.05032 -0.08556 327 C 18 pz Ryd( 4p) 0.00326 0.73014 328 C 18 pz Ryd( 3p) 0.00034 0.45155 329 C 18 pz Ryd( 5p) 0.00006 3.03092 330 C 18 dxy Ryd( 3d) 0.00057 1.94537 331 C 18 dxy Ryd( 4d) 0.00048 3.33678 332 C 18 dxz Ryd( 3d) 0.00050 1.79419 333 C 18 dxz Ryd( 4d) 0.00046 3.28166 334 C 18 dyz Ryd( 3d) 0.00118 1.96418 335 C 18 dyz Ryd( 4d) 0.00013 3.34784 336 C 18 dx2y2 Ryd( 3d) 0.00070 1.85910 337 C 18 dx2y2 Ryd( 4d) 0.00028 3.36297 338 C 18 dz2 Ryd( 3d) 0.00043 1.56838 339 C 18 dz2 Ryd( 4d) 0.00013 3.10102 340 C 19 S Cor( 1S) 1.99903 -10.02625 341 C 19 S Val( 2S) 0.93914 -0.15776 342 C 19 S Ryd( 3S) 0.00134 1.30323 343 C 19 S Ryd( 4S) 0.00003 4.61641 344 C 19 S Ryd( 5S) 0.00001 17.81977 345 C 19 px Val( 2p) 1.07210 -0.05342 346 C 19 px Ryd( 4p) 0.00375 1.01585 347 C 19 px Ryd( 3p) 0.00024 0.68903 348 C 19 px Ryd( 5p) 0.00018 3.49252 349 C 19 py Val( 2p) 1.08953 -0.08094 350 C 19 py Ryd( 4p) 0.00386 0.92324 351 C 19 py Ryd( 3p) 0.00019 0.51226 352 C 19 py Ryd( 5p) 0.00004 3.21282 353 C 19 pz Val( 2p) 1.06986 -0.08566 354 C 19 pz Ryd( 4p) 0.00378 0.82390 355 C 19 pz Ryd( 3p) 0.00026 0.47123 356 C 19 pz Ryd( 5p) 0.00004 3.15251 357 C 19 dxy Ryd( 3d) 0.00058 1.79466 358 C 19 dxy Ryd( 4d) 0.00028 3.45096 359 C 19 dxz Ryd( 3d) 0.00053 1.73881 360 C 19 dxz Ryd( 4d) 0.00030 3.41210 361 C 19 dyz Ryd( 3d) 0.00118 1.66155 362 C 19 dyz Ryd( 4d) 0.00025 3.44738 363 C 19 dx2y2 Ryd( 3d) 0.00075 2.11472 364 C 19 dx2y2 Ryd( 4d) 0.00044 3.52295 365 C 19 dz2 Ryd( 3d) 0.00053 1.60311 366 C 19 dz2 Ryd( 4d) 0.00012 3.20252 367 H 20 S Val( 1S) 0.77948 0.05991 368 H 20 S Ryd( 3S) 0.00064 1.67182 369 H 20 S Ryd( 2S) 0.00015 1.49980 370 H 20 px Ryd( 2p) 0.00008 2.63633 371 H 20 py Ryd( 2p) 0.00029 2.53295 372 H 20 pz Ryd( 2p) 0.00028 2.43454 373 H 21 S Val( 1S) 0.79256 0.04627 374 H 21 S Ryd( 2S) 0.00054 1.09396 375 H 21 S Ryd( 3S) 0.00016 1.97953 376 H 21 px Ryd( 2p) 0.00026 2.76903 377 H 21 py Ryd( 2p) 0.00019 2.33077 378 H 21 pz Ryd( 2p) 0.00022 2.28883 379 H 22 S Val( 1S) 0.79284 0.04595 380 H 22 S Ryd( 2S) 0.00043 1.09235 381 H 22 S Ryd( 3S) 0.00016 1.95902 382 H 22 px Ryd( 2p) 0.00036 2.85508 383 H 22 py Ryd( 2p) 0.00016 2.29618 384 H 22 pz Ryd( 2p) 0.00015 2.22537 385 H 23 S Val( 1S) 0.79247 0.04584 386 H 23 S Ryd( 2S) 0.00053 1.10782 387 H 23 S Ryd( 3S) 0.00016 1.97868 388 H 23 px Ryd( 2p) 0.00006 2.57620 389 H 23 py Ryd( 2p) 0.00031 2.45422 390 H 23 pz Ryd( 2p) 0.00029 2.36236 391 H 24 S Val( 1S) 0.78590 0.05175 392 H 24 S Ryd( 3S) 0.00053 1.57379 393 H 24 S Ryd( 2S) 0.00014 1.55464 394 H 24 px Ryd( 2p) 0.00024 2.82584 395 H 24 py Ryd( 2p) 0.00020 2.40630 396 H 24 pz Ryd( 2p) 0.00022 2.36682 397 C 25 S Cor( 1S) 1.99893 -10.03539 398 C 25 S Val( 2S) 0.88093 -0.13777 399 C 25 S Ryd( 3S) 0.00264 1.49032 400 C 25 S Ryd( 4S) 0.00120 1.57812 401 C 25 S Ryd( 5S) 0.00003 20.65444 402 C 25 px Val( 2p) 1.00871 -0.10423 403 C 25 px Ryd( 4p) 0.00318 0.68508 404 C 25 px Ryd( 3p) 0.00098 0.50388 405 C 25 px Ryd( 5p) 0.00002 2.99210 406 C 25 py Val( 2p) 1.04818 -0.05825 407 C 25 py Ryd( 4p) 0.00760 1.14502 408 C 25 py Ryd( 3p) 0.00126 0.74109 409 C 25 py Ryd( 5p) 0.00012 3.31838 410 C 25 pz Val( 2p) 1.07954 -0.06079 411 C 25 pz Ryd( 4p) 0.00516 1.06952 412 C 25 pz Ryd( 3p) 0.00086 0.72972 413 C 25 pz Ryd( 5p) 0.00018 3.75630 414 C 25 dxy Ryd( 3d) 0.00049 1.47293 415 C 25 dxy Ryd( 4d) 0.00020 3.52456 416 C 25 dxz Ryd( 3d) 0.00032 1.46008 417 C 25 dxz Ryd( 4d) 0.00030 3.36329 418 C 25 dyz Ryd( 3d) 0.00059 2.26554 419 C 25 dyz Ryd( 4d) 0.00072 3.71278 420 C 25 dx2y2 Ryd( 3d) 0.00098 1.78009 421 C 25 dx2y2 Ryd( 4d) 0.00029 3.61831 422 C 25 dz2 Ryd( 3d) 0.00087 2.32504 423 C 25 dz2 Ryd( 4d) 0.00063 3.56085 424 C 26 S Cor( 1S) 1.99900 -10.02097 425 C 26 S Val( 2S) 0.93954 -0.15291 426 C 26 S Ryd( 3S) 0.00121 1.39541 427 C 26 S Ryd( 4S) 0.00003 7.37980 428 C 26 S Ryd( 5S) 0.00001 15.01020 429 C 26 px Val( 2p) 0.99443 -0.10226 430 C 26 px Ryd( 4p) 0.00120 0.61247 431 C 26 px Ryd( 3p) 0.00030 0.43164 432 C 26 px Ryd( 5p) 0.00004 2.90374 433 C 26 py Val( 2p) 1.07220 -0.05076 434 C 26 py Ryd( 4p) 0.00401 1.04941 435 C 26 py Ryd( 3p) 0.00017 0.69228 436 C 26 py Ryd( 5p) 0.00016 3.45808 437 C 26 pz Val( 2p) 1.18089 -0.05495 438 C 26 pz Ryd( 4p) 0.00657 1.15666 439 C 26 pz Ryd( 3p) 0.00014 0.49094 440 C 26 pz Ryd( 5p) 0.00007 3.52662 441 C 26 dxy Ryd( 3d) 0.00033 1.54323 442 C 26 dxy Ryd( 4d) 0.00017 3.22289 443 C 26 dxz Ryd( 3d) 0.00050 1.41094 444 C 26 dxz Ryd( 4d) 0.00005 3.09964 445 C 26 dyz Ryd( 3d) 0.00082 2.03743 446 C 26 dyz Ryd( 4d) 0.00047 3.61630 447 C 26 dx2y2 Ryd( 3d) 0.00110 2.09432 448 C 26 dx2y2 Ryd( 4d) 0.00017 3.47440 449 C 26 dz2 Ryd( 3d) 0.00079 1.87433 450 C 26 dz2 Ryd( 4d) 0.00053 3.56373 451 C 27 S Cor( 1S) 1.99915 -10.02862 452 C 27 S Val( 2S) 0.94796 -0.16365 453 C 27 S Ryd( 4S) 0.00101 1.47849 454 C 27 S Ryd( 3S) 0.00006 1.27741 455 C 27 S Ryd( 5S) 0.00001 20.80458 456 C 27 px Val( 2p) 1.00414 -0.10597 457 C 27 px Ryd( 4p) 0.00150 0.56764 458 C 27 px Ryd( 3p) 0.00037 0.36660 459 C 27 px Ryd( 5p) 0.00002 2.80911 460 C 27 py Val( 2p) 1.11399 -0.04988 461 C 27 py Ryd( 4p) 0.00554 0.97951 462 C 27 py Ryd( 3p) 0.00029 0.54315 463 C 27 py Ryd( 5p) 0.00013 3.36651 464 C 27 pz Val( 2p) 1.10955 -0.05277 465 C 27 pz Ryd( 4p) 0.00537 0.95457 466 C 27 pz Ryd( 3p) 0.00023 0.53834 467 C 27 pz Ryd( 5p) 0.00013 3.40897 468 C 27 dxy Ryd( 3d) 0.00038 1.49430 469 C 27 dxy Ryd( 4d) 0.00011 3.02521 470 C 27 dxz Ryd( 3d) 0.00032 1.49106 471 C 27 dxz Ryd( 4d) 0.00013 3.01179 472 C 27 dyz Ryd( 3d) 0.00070 2.34341 473 C 27 dyz Ryd( 4d) 0.00083 3.58339 474 C 27 dx2y2 Ryd( 3d) 0.00107 1.89050 475 C 27 dx2y2 Ryd( 4d) 0.00014 3.28879 476 C 27 dz2 Ryd( 3d) 0.00089 2.04881 477 C 27 dz2 Ryd( 4d) 0.00028 3.43002 478 C 28 S Cor( 1S) 1.99914 -10.02789 479 C 28 S Val( 2S) 0.95012 -0.16437 480 C 28 S Ryd( 3S) 0.00107 1.24081 481 C 28 S Ryd( 4S) 0.00008 2.57951 482 C 28 S Ryd( 5S) 0.00001 19.87269 483 C 28 px Val( 2p) 1.00781 -0.10624 484 C 28 px Ryd( 4p) 0.00163 0.53503 485 C 28 px Ryd( 3p) 0.00041 0.35961 486 C 28 px Ryd( 5p) 0.00002 2.79498 487 C 28 py Val( 2p) 1.15782 -0.05533 488 C 28 py Ryd( 4p) 0.00639 1.09091 489 C 28 py Ryd( 3p) 0.00030 0.39377 490 C 28 py Ryd( 5p) 0.00006 3.40931 491 C 28 pz Val( 2p) 1.07361 -0.05186 492 C 28 pz Ryd( 4p) 0.00474 0.81775 493 C 28 pz Ryd( 3p) 0.00041 0.55125 494 C 28 pz Ryd( 5p) 0.00018 3.39212 495 C 28 dxy Ryd( 3d) 0.00040 1.48172 496 C 28 dxy Ryd( 4d) 0.00007 2.93562 497 C 28 dxz Ryd( 3d) 0.00031 1.61062 498 C 28 dxz Ryd( 4d) 0.00015 3.01857 499 C 28 dyz Ryd( 3d) 0.00073 2.13321 500 C 28 dyz Ryd( 4d) 0.00053 3.47266 501 C 28 dx2y2 Ryd( 3d) 0.00095 1.71199 502 C 28 dx2y2 Ryd( 4d) 0.00031 3.23262 503 C 28 dz2 Ryd( 3d) 0.00090 2.33583 504 C 28 dz2 Ryd( 4d) 0.00046 3.45617 505 C 29 S Cor( 1S) 1.99915 -10.02948 506 C 29 S Val( 2S) 0.94714 -0.16448 507 C 29 S Ryd( 4S) 0.00103 1.46128 508 C 29 S Ryd( 3S) 0.00009 0.67832 509 C 29 S Ryd( 5S) 0.00001 21.36391 510 C 29 px Val( 2p) 1.00115 -0.10631 511 C 29 px Ryd( 4p) 0.00153 0.54984 512 C 29 px Ryd( 3p) 0.00046 0.41062 513 C 29 px Ryd( 5p) 0.00002 2.77056 514 C 29 py Val( 2p) 1.06515 -0.04987 515 C 29 py Ryd( 4p) 0.00431 0.81915 516 C 29 py Ryd( 3p) 0.00031 0.74324 517 C 29 py Ryd( 5p) 0.00017 3.30337 518 C 29 pz Val( 2p) 1.16294 -0.05652 519 C 29 pz Ryd( 4p) 0.00677 1.10490 520 C 29 pz Ryd( 3p) 0.00025 0.51862 521 C 29 pz Ryd( 5p) 0.00006 3.27862 522 C 29 dxy Ryd( 3d) 0.00037 1.64785 523 C 29 dxy Ryd( 4d) 0.00012 3.03627 524 C 29 dxz Ryd( 3d) 0.00039 1.49894 525 C 29 dxz Ryd( 4d) 0.00008 2.91885 526 C 29 dyz Ryd( 3d) 0.00075 2.14445 527 C 29 dyz Ryd( 4d) 0.00034 3.48162 528 C 29 dx2y2 Ryd( 3d) 0.00109 2.19856 529 C 29 dx2y2 Ryd( 4d) 0.00019 3.30140 530 C 29 dz2 Ryd( 3d) 0.00074 1.92594 531 C 29 dz2 Ryd( 4d) 0.00067 3.40055 532 C 30 S Cor( 1S) 1.99902 -10.02538 533 C 30 S Val( 2S) 0.93586 -0.15701 534 C 30 S Ryd( 3S) 0.00143 1.26744 535 C 30 S Ryd( 4S) 0.00003 1.49681 536 C 30 S Ryd( 5S) 0.00001 20.97392 537 C 30 px Val( 2p) 1.00910 -0.10669 538 C 30 px Ryd( 4p) 0.00119 0.66214 539 C 30 px Ryd( 3p) 0.00047 0.49814 540 C 30 px Ryd( 5p) 0.00004 2.88100 541 C 30 py Val( 2p) 1.12735 -0.05999 542 C 30 py Ryd( 4p) 0.00421 1.22355 543 C 30 py Ryd( 3p) 0.00013 0.71788 544 C 30 py Ryd( 5p) 0.00011 3.47350 545 C 30 pz Val( 2p) 1.11574 -0.05531 546 C 30 pz Ryd( 4p) 0.00461 1.06004 547 C 30 pz Ryd( 3p) 0.00022 0.50720 548 C 30 pz Ryd( 5p) 0.00013 3.32192 549 C 30 dxy Ryd( 3d) 0.00034 1.44981 550 C 30 dxy Ryd( 4d) 0.00015 3.14975 551 C 30 dxz Ryd( 3d) 0.00043 1.49773 552 C 30 dxz Ryd( 4d) 0.00007 3.19009 553 C 30 dyz Ryd( 3d) 0.00080 2.17503 554 C 30 dyz Ryd( 4d) 0.00070 3.67457 555 C 30 dx2y2 Ryd( 3d) 0.00115 1.90877 556 C 30 dx2y2 Ryd( 4d) 0.00014 3.41780 557 C 30 dz2 Ryd( 3d) 0.00087 2.03622 558 C 30 dz2 Ryd( 4d) 0.00029 3.58592 559 H 31 S Val( 1S) 0.79006 0.04986 560 H 31 S Ryd( 2S) 0.00136 0.68996 561 H 31 S Ryd( 3S) 0.00024 2.40771 562 H 31 px Ryd( 2p) 0.00022 2.04207 563 H 31 py Ryd( 2p) 0.00017 2.80107 564 H 31 pz Ryd( 2p) 0.00017 2.80320 565 H 32 S Val( 1S) 0.79325 0.04767 566 H 32 S Ryd( 2S) 0.00057 1.11406 567 H 32 S Ryd( 3S) 0.00016 1.99058 568 H 32 px Ryd( 2p) 0.00021 1.96166 569 H 32 py Ryd( 2p) 0.00007 2.58241 570 H 32 pz Ryd( 2p) 0.00038 2.86205 571 H 33 S Val( 1S) 0.79382 0.04823 572 H 33 S Ryd( 2S) 0.00048 1.09582 573 H 33 S Ryd( 3S) 0.00016 1.94950 574 H 33 px Ryd( 2p) 0.00021 1.95724 575 H 33 py Ryd( 2p) 0.00037 2.86075 576 H 33 pz Ryd( 2p) 0.00009 2.57200 577 H 34 S Val( 1S) 0.79427 0.04866 578 H 34 S Ryd( 2S) 0.00048 1.12552 579 H 34 S Ryd( 3S) 0.00017 1.95179 580 H 34 px Ryd( 2p) 0.00022 1.96986 581 H 34 py Ryd( 2p) 0.00024 2.73239 582 H 34 pz Ryd( 2p) 0.00021 2.69882 583 H 35 S Val( 1S) 0.77080 0.07186 584 H 35 S Ryd( 3S) 0.00057 1.66833 585 H 35 S Ryd( 2S) 0.00015 1.54877 586 H 35 px Ryd( 2p) 0.00020 2.02603 587 H 35 py Ryd( 2p) 0.00009 2.64909 588 H 35 pz Ryd( 2p) 0.00035 2.96397 589 O 36 S Cor( 1S) 1.99978 -18.91717 590 O 36 S Val( 2S) 1.67682 -0.91227 591 O 36 S Ryd( 4S) 0.00031 2.77220 592 O 36 S Ryd( 3S) 0.00012 1.75927 593 O 36 S Ryd( 5S) 0.00000 49.15662 594 O 36 px Val( 2p) 1.91078 -0.30880 595 O 36 px Ryd( 3p) 0.00273 0.77048 596 O 36 px Ryd( 4p) 0.00010 1.23762 597 O 36 px Ryd( 5p) 0.00001 5.11435 598 O 36 py Val( 2p) 1.66390 -0.29882 599 O 36 py Ryd( 3p) 0.00188 1.04320 600 O 36 py Ryd( 4p) 0.00012 1.32453 601 O 36 py Ryd( 5p) 0.00004 5.30127 602 O 36 pz Val( 2p) 1.48662 -0.30250 603 O 36 pz Ryd( 3p) 0.00216 0.76091 604 O 36 pz Ryd( 4p) 0.00025 1.27041 605 O 36 pz Ryd( 5p) 0.00006 4.88185 606 O 36 dxy Ryd( 3d) 0.00288 1.74028 607 O 36 dxy Ryd( 4d) 0.00001 6.86073 608 O 36 dxz Ryd( 3d) 0.00135 1.93003 609 O 36 dxz Ryd( 4d) 0.00003 7.01387 610 O 36 dyz Ryd( 3d) 0.00202 1.92605 611 O 36 dyz Ryd( 4d) 0.00004 6.99360 612 O 36 dx2y2 Ryd( 3d) 0.00318 1.76851 613 O 36 dx2y2 Ryd( 4d) 0.00001 6.87928 614 O 36 dz2 Ryd( 3d) 0.00282 2.04221 615 O 36 dz2 Ryd( 4d) 0.00002 7.08055 616 H 37 S Val( 1S) 0.52459 0.11931 617 H 37 S Ryd( 3S) 0.00061 2.18513 618 H 37 S Ryd( 2S) 0.00018 0.83882 619 H 37 px Ryd( 2p) 0.00077 2.13362 620 H 37 py Ryd( 2p) 0.00036 2.79182 621 H 37 pz Ryd( 2p) 0.00038 2.40172 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 14 1 low occupancy (<1.9990e) core orbital found on C 25 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 O 9 Population inversion found on atom C 14 Population inversion found on atom C 15 Population inversion found on atom C 16 Population inversion found on atom C 17 Population inversion found on atom C 18 Population inversion found on atom C 19 Population inversion found on atom H 20 Population inversion found on atom H 24 Population inversion found on atom C 25 Population inversion found on atom C 26 Population inversion found on atom C 27 Population inversion found on atom C 28 Population inversion found on atom C 29 Population inversion found on atom C 30 Population inversion found on atom H 35 Population inversion found on atom O 36 Population inversion found on atom H 37 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.25691 1.99889 3.71195 0.03226 5.74309 C 2 -0.39768 1.99920 4.37655 0.02193 6.39768 C 3 -0.48114 1.99916 4.46704 0.01494 6.48114 C 4 0.59475 1.99939 3.37219 0.03367 5.40525 C 5 -0.66562 1.99927 4.65528 0.01108 6.66562 H 6 0.22335 0.00000 0.77462 0.00203 0.77665 H 7 0.22261 0.00000 0.77605 0.00135 0.77739 H 8 0.21621 0.00000 0.78243 0.00136 0.78379 O 9 -0.57439 1.99974 6.54685 0.02780 8.57439 H 10 0.22775 0.00000 0.77072 0.00153 0.77225 H 11 0.23502 0.00000 0.76305 0.00193 0.76498 H 12 0.21627 0.00000 0.78180 0.00193 0.78373 H 13 0.21233 0.00000 0.78531 0.00236 0.78767 C 14 -0.06043 1.99894 4.03434 0.02715 6.06043 C 15 -0.20774 1.99903 4.19145 0.01727 6.20774 C 16 -0.19504 1.99915 4.17598 0.01991 6.19504 C 17 -0.20138 1.99914 4.18229 0.01995 6.20138 C 18 -0.19619 1.99915 4.17732 0.01972 6.19619 C 19 -0.18834 1.99903 4.17063 0.01869 6.18834 H 20 0.21910 0.00000 0.77948 0.00143 0.78090 H 21 0.20608 0.00000 0.79256 0.00137 0.79392 H 22 0.20590 0.00000 0.79284 0.00126 0.79410 H 23 0.20618 0.00000 0.79247 0.00135 0.79382 H 24 0.21277 0.00000 0.78590 0.00133 0.78723 C 25 -0.04492 1.99893 4.01736 0.02863 6.04492 C 26 -0.20487 1.99900 4.18705 0.01881 6.20487 C 27 -0.19428 1.99915 4.17564 0.01950 6.19428 C 28 -0.20863 1.99914 4.18937 0.02011 6.20863 C 29 -0.19528 1.99915 4.17637 0.01976 6.19528 C 30 -0.20459 1.99902 4.18805 0.01752 6.20459 H 31 0.20778 0.00000 0.79006 0.00216 0.79222 H 32 0.20536 0.00000 0.79325 0.00139 0.79464 H 33 0.20487 0.00000 0.79382 0.00131 0.79513 H 34 0.20441 0.00000 0.79427 0.00132 0.79559 H 35 0.22783 0.00000 0.77080 0.00137 0.77217 O 36 -0.75804 1.99978 6.73813 0.02013 8.75804 H 37 0.47310 0.00000 0.52459 0.00231 0.52690 ======================================================================= * Total * -0.00000 37.98425 97.57784 0.43791 136.00000 Natural Population -------------------------------------------------------- Core 37.98425 ( 99.9586% of 38) Valence 97.57784 ( 99.5692% of 98) Natural Minimal Basis 135.56209 ( 99.6780% of 136) Natural Rydberg Basis 0.43791 ( 0.3220% of 136) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.87)2p( 2.84)3p( 0.02)3d( 0.01) C 2 [core]2S( 1.02)2p( 3.36)3p( 0.01)3d( 0.01) C 3 [core]2S( 1.04)2p( 3.43)3d( 0.01) C 4 [core]2S( 0.86)2p( 2.51)3S( 0.01)4p( 0.02) C 5 [core]2S( 1.12)2p( 3.54)3d( 0.01) H 6 1S( 0.77) H 7 1S( 0.78) H 8 1S( 0.78) O 9 [core]2S( 1.69)2p( 4.85)3p( 0.01)3d( 0.02) H 10 1S( 0.77) H 11 1S( 0.76) H 12 1S( 0.78) H 13 1S( 0.79) C 14 [core]2S( 0.88)2p( 3.15)4p( 0.01) C 15 [core]2S( 0.94)2p( 3.25)4p( 0.01) C 16 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 17 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 18 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 19 [core]2S( 0.94)2p( 3.23)4p( 0.01) H 20 1S( 0.78) H 21 1S( 0.79) H 22 1S( 0.79) H 23 1S( 0.79) H 24 1S( 0.79) C 25 [core]2S( 0.88)2p( 3.14)4p( 0.02) C 26 [core]2S( 0.94)2p( 3.25)4p( 0.01) C 27 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 28 [core]2S( 0.95)2p( 3.24)4p( 0.01) C 29 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 30 [core]2S( 0.94)2p( 3.25)4p( 0.01) H 31 1S( 0.79) H 32 1S( 0.79) H 33 1S( 0.79) H 34 1S( 0.79) H 35 1S( 0.77) O 36 [core]2S( 1.68)2p( 5.06)3p( 0.01)3d( 0.01) H 37 1S( 0.52) 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) 1.90 128.50044 7.49956 19 40 0 9 8 8 0.46 2(2) 1.90 128.50044 7.49956 19 40 0 9 8 8 0.46 3(1) 1.80 128.90396 7.09604 19 39 0 10 6 6 0.46 4(2) 1.80 128.90396 7.09604 19 39 0 10 6 6 0.46 5(1) 1.70 128.90396 7.09604 19 39 0 10 6 6 0.46 6(2) 1.70 128.90396 7.09604 19 39 0 10 6 6 0.46 7(1) 1.60 132.89509 3.10491 19 45 0 4 0 6 0.42 8(2) 1.60 132.20578 3.79422 19 44 0 5 1 6 0.45 9(3) 1.60 132.89509 3.10491 19 45 0 4 0 6 0.42 10(1) 1.50 132.89509 3.10491 19 45 0 4 0 6 0.42 11(2) 1.50 132.20578 3.79422 19 44 0 5 1 6 0.45 12(3) 1.50 132.89509 3.10491 19 45 0 4 0 6 0.42 13(1) 1.60 132.89509 3.10491 19 45 0 4 0 6 0.42 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 14 1 low occupancy (<1.9990e) core orbital found on C 25 -------------------------------------------------------- Core 37.98427 ( 99.959% of 38) Valence Lewis 94.91082 ( 96.848% of 98) ================== ============================ Total Lewis 132.89509 ( 97.717% of 136) ----------------------------------------------------- Valence non-Lewis 2.81522 ( 2.070% of 136) Rydberg non-Lewis 0.28969 ( 0.213% of 136) ================== ============================ Total non-Lewis 3.10491 ( 2.283% of 136) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96938) BD ( 1) C 1 - C 2 ( 50.99%) 0.7141* C 1 s( 27.31%)p 2.66( 72.65%)d 0.00( 0.05%) 0.0001 0.5224 -0.0088 -0.0061 0.0025 0.6224 0.0065 -0.0026 0.0005 -0.4834 0.0055 0.0009 -0.0013 -0.3241 -0.0147 0.0022 -0.0042 -0.0128 0.0027 -0.0113 0.0003 0.0081 -0.0005 0.0039 -0.0005 -0.0088 -0.0022 ( 49.01%) 0.7001* C 2 s( 28.00%)p 2.57( 71.88%)d 0.00( 0.12%) 0.0003 0.5291 0.0030 -0.0034 -0.0002 -0.6114 -0.0038 0.0017 0.0030 0.4831 0.0089 0.0007 0.0004 0.3338 -0.0095 -0.0033 -0.0009 -0.0227 -0.0007 -0.0163 -0.0005 0.0167 -0.0040 0.0034 0.0004 -0.0102 0.0021 2. (1.96465) BD ( 1) C 1 - C 14 ( 50.23%) 0.7087* C 1 s( 27.50%)p 2.63( 72.43%)d 0.00( 0.07%) 0.0001 0.5243 0.0095 -0.0032 -0.0019 -0.7728 -0.0085 -0.0032 0.0017 -0.3035 0.0016 -0.0049 0.0019 -0.1864 -0.0096 0.0041 0.0001 0.0130 -0.0000 0.0098 0.0012 0.0023 0.0001 0.0139 -0.0010 -0.0135 -0.0025 ( 49.77%) 0.7055* C 14 s( 30.89%)p 2.24( 69.05%)d 0.00( 0.06%) 0.0001 0.5556 0.0045 -0.0135 0.0003 0.7683 0.0223 -0.0106 -0.0014 0.2658 0.0166 -0.0046 -0.0013 0.1694 -0.0013 -0.0051 -0.0008 0.0096 0.0071 0.0056 0.0057 0.0076 -0.0033 0.0127 0.0078 -0.0091 -0.0044 3. (1.95982) BD ( 1) C 1 - C 25 ( 50.40%) 0.7099* C 1 s( 26.75%)p 2.74( 73.18%)d 0.00( 0.08%) 0.0002 0.5168 0.0182 0.0010 -0.0000 0.0840 0.0001 0.0043 -0.0014 0.8200 0.0056 -0.0032 -0.0003 -0.2283 -0.0125 0.0044 -0.0012 0.0027 -0.0006 -0.0018 -0.0009 -0.0113 0.0001 -0.0183 0.0014 -0.0160 -0.0064 ( 49.60%) 0.7043* C 25 s( 30.87%)p 2.24( 69.07%)d 0.00( 0.06%) 0.0002 0.5554 -0.0128 -0.0086 0.0002 -0.0823 -0.0049 -0.0022 0.0005 -0.7877 -0.0283 0.0066 0.0003 0.2502 -0.0026 -0.0044 0.0006 0.0033 0.0009 0.0014 -0.0024 -0.0092 -0.0061 -0.0176 -0.0060 -0.0030 -0.0079 4. (1.98742) BD ( 1) C 1 - O 36 ( 32.72%) 0.5720* C 1 s( 18.49%)p 4.40( 81.39%)d 0.01( 0.12%) -0.0001 0.4287 -0.0281 0.0165 -0.0011 0.0852 -0.0083 0.0036 -0.0015 -0.0284 -0.0073 0.0011 0.0038 0.8972 -0.0260 0.0006 0.0063 0.0003 0.0003 0.0021 -0.0057 -0.0026 -0.0041 0.0029 0.0027 0.0310 -0.0125 ( 67.28%) 0.8203* O 36 s( 31.28%)p 2.19( 68.54%)d 0.01( 0.18%) 0.0000 0.5593 0.0012 -0.0037 -0.0002 -0.0875 0.0014 0.0022 0.0008 -0.0031 0.0036 0.0048 0.0013 -0.8231 0.0095 0.0043 0.0033 0.0058 -0.0005 0.0130 0.0005 0.0130 0.0005 -0.0032 0.0004 0.0372 0.0023 5. (1.98133) BD ( 1) C 2 - C 3 ( 49.74%) 0.7053* C 2 s( 27.92%)p 2.58( 72.01%)d 0.00( 0.07%) 0.0002 0.5280 0.0197 -0.0004 0.0010 0.7785 -0.0069 -0.0025 -0.0000 0.2511 0.0066 -0.0035 0.0019 0.2254 0.0025 -0.0028 0.0010 0.0118 0.0028 0.0100 0.0024 0.0087 -0.0045 0.0143 0.0022 -0.0102 0.0003 ( 50.26%) 0.7090* C 3 s( 29.47%)p 2.39( 70.47%)d 0.00( 0.06%) 0.0002 0.5426 0.0153 -0.0027 0.0003 -0.7745 -0.0012 0.0058 -0.0003 -0.2359 0.0017 -0.0013 -0.0023 -0.2218 0.0022 0.0003 -0.0018 0.0105 0.0027 0.0095 0.0023 0.0082 -0.0030 0.0140 0.0029 -0.0112 0.0005 6. (1.97388) BD ( 1) C 2 - H 12 ( 60.83%) 0.7800* C 2 s( 21.96%)p 3.55( 77.95%)d 0.00( 0.10%) 0.0001 -0.4685 0.0110 -0.0032 0.0000 0.1199 0.0073 -0.0002 -0.0004 0.8375 -0.0002 0.0052 0.0039 -0.2515 -0.0181 0.0007 0.0001 -0.0084 -0.0006 0.0059 -0.0026 0.0175 -0.0004 0.0194 0.0055 0.0115 0.0008 ( 39.17%) 0.6258* H 12 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0021 -0.0001 -0.0016 -0.0149 0.0020 7. (1.97218) BD ( 1) C 2 - H 13 ( 60.62%) 0.7786* C 2 s( 22.13%)p 3.51( 77.75%)d 0.01( 0.11%) 0.0002 -0.4704 0.0080 -0.0000 0.0008 0.0669 0.0059 -0.0009 0.0005 -0.0084 -0.0152 0.0007 -0.0013 0.8791 -0.0010 -0.0003 -0.0013 0.0012 -0.0010 -0.0075 0.0013 0.0058 -0.0030 -0.0024 0.0029 -0.0318 -0.0037 ( 39.38%) 0.6276* H 13 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0019 -0.0005 -0.0009 -0.0022 -0.0139 8. (1.98354) BD ( 1) C 3 - C 4 ( 51.81%) 0.7198* C 3 s( 26.67%)p 2.74( 73.20%)d 0.00( 0.13%) 0.0001 0.5164 0.0056 -0.0001 0.0006 0.6064 -0.0065 -0.0024 -0.0044 -0.5274 -0.0027 0.0024 0.0006 -0.2933 -0.0036 0.0007 -0.0004 -0.0264 -0.0005 -0.0144 -0.0006 0.0148 -0.0023 0.0042 -0.0005 -0.0123 0.0012 ( 48.19%) 0.6942* C 4 s( 35.10%)p 1.85( 64.86%)d 0.00( 0.04%) 0.0002 0.5922 0.0172 0.0039 0.0013 -0.6121 -0.0112 0.0093 0.0052 0.4618 0.0005 -0.0072 -0.0015 0.2458 -0.0012 -0.0041 -0.0008 -0.0165 0.0024 -0.0092 0.0011 0.0010 -0.0044 0.0026 -0.0012 -0.0029 0.0036 9. (1.96047) BD ( 1) C 3 - H 10 ( 61.13%) 0.7818* C 3 s( 22.08%)p 3.52( 77.81%)d 0.00( 0.10%) -0.0002 0.4699 -0.0083 0.0005 -0.0006 0.1654 0.0018 0.0010 0.0013 0.8142 -0.0014 -0.0002 0.0004 -0.2962 -0.0098 -0.0020 -0.0020 0.0113 0.0007 -0.0105 0.0034 -0.0178 -0.0011 -0.0191 -0.0050 -0.0087 -0.0012 ( 38.87%) 0.6235* H 10 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0018 0.0003 -0.0030 -0.0137 0.0038 10. (1.95711) BD ( 1) C 3 - H 11 ( 61.47%) 0.7841* C 3 s( 21.80%)p 3.58( 78.09%)d 0.00( 0.11%) -0.0002 0.4669 -0.0079 0.0022 -0.0004 0.0626 0.0033 0.0032 0.0007 0.0386 -0.0100 0.0013 -0.0016 0.8805 0.0024 0.0060 0.0017 -0.0045 0.0028 0.0098 -0.0026 -0.0023 0.0023 -0.0006 -0.0007 0.0298 0.0046 ( 38.53%) 0.6207* H 11 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0024 0.0002 -0.0010 -0.0021 -0.0150 11. (1.98931) BD ( 1) C 4 - C 5 ( 48.76%) 0.6983* C 4 s( 34.24%)p 1.92( 65.72%)d 0.00( 0.04%) 0.0000 0.5850 0.0142 -0.0023 -0.0002 0.7730 0.0015 -0.0051 -0.0060 0.2026 0.0142 -0.0086 0.0006 0.1347 0.0085 -0.0046 0.0002 0.0097 -0.0016 0.0061 -0.0007 -0.0023 0.0005 0.0139 -0.0023 -0.0061 0.0009 ( 51.24%) 0.7158* C 5 s( 28.36%)p 2.52( 71.49%)d 0.01( 0.15%) 0.0002 0.5325 -0.0075 0.0059 0.0003 -0.7956 0.0050 0.0139 0.0013 -0.2466 0.0068 0.0007 -0.0005 -0.1445 0.0039 0.0016 0.0001 0.0170 -0.0009 0.0110 -0.0007 0.0012 0.0010 0.0278 -0.0021 -0.0162 0.0003 12. (1.99592) BD ( 1) C 4 - O 9 ( 34.03%) 0.5833* C 4 s( 30.70%)p 2.25( 69.18%)d 0.00( 0.12%) -0.0001 -0.5520 0.0478 0.0018 0.0024 0.1625 -0.0041 -0.0010 0.0003 0.7051 -0.0553 -0.0052 0.0024 0.4052 -0.0311 -0.0034 0.0014 -0.0109 0.0009 -0.0060 0.0008 -0.0224 0.0071 0.0215 -0.0019 0.0025 -0.0038 ( 65.97%) 0.8122* O 9 s( 43.37%)p 1.29( 56.14%)d 0.01( 0.49%) -0.0000 -0.6585 0.0094 0.0040 0.0002 -0.1478 0.0059 -0.0002 0.0002 -0.6369 0.0133 -0.0009 0.0014 -0.3656 0.0079 -0.0006 0.0009 -0.0206 -0.0012 -0.0116 -0.0007 -0.0489 -0.0029 0.0428 0.0022 0.0081 0.0007 13. (1.98321) BD ( 2) C 4 - O 9 ( 32.20%) 0.5675* C 4 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) -0.0000 0.0008 -0.0005 0.0007 0.0001 -0.0227 -0.0002 -0.0022 -0.0004 -0.4931 -0.0150 -0.0101 -0.0078 0.8680 0.0247 0.0153 0.0118 0.0050 0.0012 -0.0068 -0.0020 -0.0192 -0.0034 -0.0159 -0.0027 -0.0279 -0.0042 ( 67.80%) 0.8234* O 9 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) -0.0000 0.0001 0.0009 0.0003 -0.0000 -0.0271 -0.0006 -0.0006 0.0002 -0.4919 0.0079 -0.0012 0.0014 0.8678 -0.0128 0.0026 -0.0026 -0.0075 0.0001 0.0095 0.0000 0.0320 -0.0000 0.0264 0.0000 0.0469 -0.0000 14. (1.98900) BD ( 1) C 5 - H 6 ( 61.17%) 0.7821* C 5 s( 24.76%)p 3.04( 75.17%)d 0.00( 0.07%) -0.0001 0.4975 0.0044 -0.0020 0.0003 0.5641 -0.0056 0.0071 -0.0000 -0.6233 -0.0113 -0.0020 -0.0001 -0.2114 -0.0052 0.0000 0.0002 -0.0193 -0.0060 -0.0069 -0.0022 0.0102 0.0017 -0.0036 -0.0023 -0.0122 -0.0013 ( 38.83%) 0.6231* H 6 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0012 0.0004 -0.0094 0.0119 0.0046 15. (1.96895) BD ( 1) C 5 - H 7 ( 60.75%) 0.7794* C 5 s( 23.18%)p 3.31( 76.71%)d 0.00( 0.11%) -0.0001 0.4814 0.0027 -0.0015 -0.0002 0.1865 -0.0152 0.0030 -0.0010 0.7131 0.0022 0.0017 0.0005 -0.4728 -0.0028 -0.0006 -0.0011 0.0043 0.0023 0.0018 -0.0047 -0.0260 -0.0016 -0.0181 -0.0020 -0.0022 0.0007 ( 39.25%) 0.6265* H 7 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0005 0.0001 -0.0032 -0.0121 0.0076 16. (1.97535) BD ( 1) C 5 - H 8 ( 60.55%) 0.7782* C 5 s( 23.67%)p 3.22( 76.23%)d 0.00( 0.10%) -0.0001 0.4865 0.0019 -0.0005 -0.0002 0.1096 -0.0150 0.0036 -0.0009 0.2016 0.0005 0.0007 -0.0009 0.8423 0.0019 0.0016 0.0009 0.0034 -0.0016 -0.0025 0.0042 0.0136 0.0005 -0.0004 -0.0013 0.0283 0.0035 ( 39.45%) 0.6281* H 8 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0008 0.0001 -0.0024 -0.0038 -0.0141 17. (1.97247) BD ( 1) C 14 - C 15 ( 50.62%) 0.7115* C 14 s( 35.10%)p 1.85( 64.83%)d 0.00( 0.07%) -0.0000 0.5924 -0.0043 0.0101 -0.0000 -0.1053 -0.0107 -0.0034 -0.0002 -0.5936 0.0092 -0.0035 -0.0014 -0.5334 0.0115 -0.0005 -0.0020 0.0045 0.0019 0.0021 0.0031 0.0210 0.0077 -0.0002 -0.0112 -0.0026 0.0058 ( 49.38%) 0.7027* C 15 s( 36.01%)p 1.77( 63.88%)d 0.00( 0.11%) 0.0001 0.6001 0.0056 -0.0002 0.0012 0.1638 -0.0226 0.0000 -0.0027 0.5823 -0.0019 -0.0058 0.0010 0.5219 0.0011 -0.0061 0.0012 0.0024 0.0032 -0.0006 0.0046 0.0301 0.0019 -0.0031 -0.0090 -0.0015 0.0046 18. (1.67178) BD ( 2) C 14 - C 15 ( 50.60%) 0.7114* C 14 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0009 0.0070 0.0029 0.0005 0.0720 0.0010 0.0033 -0.0000 -0.6741 -0.0015 -0.0045 0.0004 0.7349 0.0018 0.0036 -0.0008 0.0057 0.0015 -0.0063 -0.0032 -0.0032 -0.0002 -0.0056 -0.0050 -0.0066 -0.0078 ( 49.40%) 0.7028* C 15 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0011 -0.0017 -0.0009 0.0001 0.0707 -0.0016 0.0002 -0.0002 -0.6760 -0.0020 -0.0021 -0.0025 0.7332 0.0052 0.0027 0.0027 0.0039 0.0011 -0.0032 -0.0002 0.0005 0.0005 0.0073 0.0023 0.0156 0.0029 19. (1.97080) BD ( 1) C 14 - C 19 ( 50.70%) 0.7121* C 14 s( 33.91%)p 1.95( 66.01%)d 0.00( 0.08%) 0.0000 0.5823 -0.0012 0.0054 -0.0003 -0.6261 0.0031 -0.0062 -0.0024 0.3489 -0.0092 -0.0014 0.0013 0.3821 -0.0105 -0.0003 0.0013 -0.0055 -0.0110 -0.0083 -0.0105 0.0158 -0.0013 0.0120 0.0019 -0.0071 0.0002 ( 49.30%) 0.7021* C 19 s( 35.72%)p 1.80( 64.17%)d 0.00( 0.11%) 0.0001 0.5977 0.0048 -0.0006 0.0008 0.6402 -0.0146 -0.0053 -0.0004 -0.3213 -0.0112 0.0038 -0.0019 -0.3579 -0.0090 0.0047 -0.0016 -0.0110 -0.0073 -0.0138 -0.0068 0.0232 -0.0052 0.0093 0.0021 -0.0066 0.0004 20. (1.97701) BD ( 1) C 15 - C 16 ( 50.42%) 0.7101* C 15 s( 35.64%)p 1.80( 64.26%)d 0.00( 0.10%) -0.0000 0.5968 0.0159 -0.0004 -0.0004 -0.7389 0.0009 0.0062 0.0000 -0.2587 0.0324 -0.0004 0.0006 -0.1665 0.0295 -0.0017 0.0005 0.0075 0.0058 0.0016 0.0051 0.0131 -0.0066 0.0209 0.0035 -0.0136 -0.0022 ( 49.58%) 0.7041* C 16 s( 35.72%)p 1.80( 64.17%)d 0.00( 0.12%) 0.0001 0.5976 -0.0082 -0.0008 0.0009 0.7532 -0.0292 -0.0083 0.0019 0.2311 0.0230 -0.0062 0.0022 0.1371 0.0240 -0.0058 0.0017 0.0150 0.0038 0.0085 0.0034 0.0174 -0.0082 0.0167 0.0048 -0.0125 -0.0025 21. (1.97686) BD ( 1) C 15 - H 24 ( 60.68%) 0.7790* C 15 s( 28.20%)p 2.54( 71.75%)d 0.00( 0.05%) -0.0004 0.5307 -0.0176 0.0005 -0.0008 0.6481 0.0135 0.0005 -0.0028 -0.3688 -0.0005 -0.0007 -0.0002 -0.4017 -0.0023 -0.0005 -0.0001 -0.0092 -0.0076 -0.0112 -0.0069 0.0070 0.0010 0.0095 0.0011 -0.0049 0.0001 ( 39.32%) 0.6270* H 24 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 0.0004 -0.0148 0.0086 0.0091 22. (1.97897) BD ( 1) C 16 - C 17 ( 50.06%) 0.7075* C 16 s( 35.93%)p 1.78( 63.96%)d 0.00( 0.11%) 0.0001 0.5993 -0.0125 -0.0019 -0.0005 -0.6384 0.0410 0.0041 0.0005 0.3186 0.0163 -0.0078 0.0022 0.3584 0.0110 -0.0069 0.0020 -0.0110 -0.0073 -0.0145 -0.0064 0.0224 -0.0055 0.0093 0.0018 -0.0059 0.0003 ( 49.94%) 0.7067* C 17 s( 35.78%)p 1.79( 64.10%)d 0.00( 0.11%) 0.0000 0.5981 -0.0107 -0.0013 0.0001 0.6017 0.0100 0.0125 0.0017 -0.3551 0.0327 -0.0016 0.0003 -0.3883 0.0293 -0.0033 0.0001 -0.0093 -0.0079 -0.0138 -0.0065 0.0173 -0.0042 0.0173 -0.0015 -0.0102 0.0021 23. (1.67194) BD ( 2) C 16 - C 17 ( 49.99%) 0.7071* C 16 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0003 0.0003 -0.0005 0.0001 0.0741 0.0011 0.0016 -0.0002 -0.6756 -0.0109 -0.0090 0.0000 0.7330 0.0129 0.0109 -0.0000 0.0032 0.0034 -0.0015 -0.0032 0.0008 0.0002 0.0068 0.0022 0.0128 0.0048 ( 50.01%) 0.7072* C 17 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0007 0.0003 0.0001 0.0001 0.0735 0.0014 -0.0012 0.0003 -0.6768 -0.0122 0.0088 -0.0015 0.7319 0.0139 -0.0111 0.0013 -0.0106 -0.0036 0.0115 0.0035 0.0011 0.0002 0.0013 -0.0010 -0.0014 -0.0033 24. (1.97903) BD ( 1) C 16 - H 23 ( 60.36%) 0.7769* C 16 s( 28.21%)p 2.54( 71.75%)d 0.00( 0.04%) 0.0004 -0.5308 -0.0170 -0.0025 0.0004 0.1276 0.0028 0.0005 0.0005 0.6221 0.0117 0.0015 -0.0016 0.5603 0.0108 0.0022 -0.0017 -0.0021 -0.0028 -0.0021 -0.0029 -0.0144 -0.0078 0.0094 0.0063 -0.0037 -0.0026 ( 39.64%) 0.6296* H 23 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0009 -0.0008 -0.0028 -0.0150 -0.0135 25. (1.97878) BD ( 1) C 17 - C 18 ( 49.96%) 0.7068* C 17 s( 35.58%)p 1.81( 64.31%)d 0.00( 0.11%) 0.0000 0.5964 -0.0101 -0.0018 -0.0000 0.0993 0.0372 0.0069 0.0017 0.5879 -0.0170 0.0084 0.0006 0.5343 -0.0194 0.0070 0.0004 0.0091 -0.0000 0.0056 0.0019 0.0292 0.0007 -0.0019 -0.0098 -0.0025 0.0055 ( 50.04%) 0.7074* C 18 s( 35.67%)p 1.80( 64.22%)d 0.00( 0.11%) 0.0001 0.5971 -0.0125 -0.0018 -0.0005 -0.1597 0.0435 -0.0034 0.0023 -0.5856 0.0113 0.0079 -0.0012 -0.5211 0.0062 0.0081 -0.0016 0.0014 0.0029 -0.0013 0.0046 0.0307 0.0010 -0.0042 -0.0087 -0.0005 0.0046 26. (1.97939) BD ( 1) C 17 - H 22 ( 60.36%) 0.7769* C 17 s( 28.50%)p 2.51( 71.46%)d 0.00( 0.04%) 0.0004 -0.5336 -0.0171 -0.0028 0.0001 0.7876 0.0148 -0.0024 -0.0018 0.2607 0.0047 -0.0005 -0.0006 0.1615 0.0030 -0.0009 -0.0004 -0.0096 -0.0055 -0.0063 -0.0037 0.0000 0.0008 -0.0118 -0.0069 0.0078 0.0044 ( 39.64%) 0.6296* H 22 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0006 -0.0009 -0.0189 -0.0063 -0.0040 27. (1.97761) BD ( 1) C 18 - C 19 ( 49.72%) 0.7051* C 18 s( 35.97%)p 1.78( 63.92%)d 0.00( 0.11%) 0.0001 0.5997 -0.0083 -0.0004 0.0009 0.7354 -0.0001 -0.0119 0.0036 0.2594 -0.0324 0.0005 -0.0008 0.1700 -0.0297 0.0009 -0.0008 0.0081 0.0063 0.0016 0.0056 0.0129 -0.0066 0.0230 0.0029 -0.0152 -0.0018 ( 50.28%) 0.7091* C 19 s( 35.92%)p 1.78( 63.98%)d 0.00( 0.10%) -0.0000 0.5991 0.0182 -0.0006 -0.0002 -0.7518 0.0291 0.0035 -0.0002 -0.2352 -0.0230 0.0041 0.0001 -0.1317 -0.0239 0.0036 -0.0006 0.0136 0.0043 0.0067 0.0042 0.0164 -0.0071 0.0149 0.0055 -0.0117 -0.0030 28. (1.66747) BD ( 2) C 18 - C 19 ( 50.59%) 0.7113* C 18 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0025 -0.0011 0.0006 -0.0001 -0.0705 -0.0020 -0.0014 0.0002 0.6749 0.0106 0.0091 0.0013 -0.7340 -0.0114 -0.0089 -0.0011 0.0110 0.0032 -0.0116 -0.0038 -0.0003 -0.0006 0.0007 -0.0009 0.0042 -0.0000 ( 49.41%) 0.7029* C 19 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 0.0029 0.0024 -0.0001 -0.0003 -0.0782 0.0005 -0.0033 -0.0007 0.6708 0.0059 0.0091 0.0015 -0.7371 -0.0064 -0.0100 -0.0017 -0.0025 -0.0050 0.0056 0.0054 0.0032 0.0001 0.0090 0.0016 0.0110 0.0022 29. (1.97915) BD ( 1) C 18 - H 21 ( 60.37%) 0.7770* C 18 s( 28.22%)p 2.54( 71.74%)d 0.00( 0.04%) 0.0004 -0.5309 -0.0172 -0.0020 0.0003 0.6527 0.0125 0.0018 -0.0016 -0.3636 -0.0064 -0.0010 0.0013 -0.3987 -0.0074 -0.0008 0.0012 0.0108 0.0073 0.0114 0.0076 -0.0058 -0.0014 -0.0051 -0.0037 0.0021 0.0015 ( 39.63%) 0.6295* H 21 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0009 -0.0008 -0.0155 0.0090 0.0096 30. (1.97707) BD ( 1) C 19 - H 20 ( 61.01%) 0.7811* C 19 s( 28.22%)p 2.54( 71.73%)d 0.00( 0.05%) -0.0004 0.5309 -0.0188 0.0010 -0.0006 0.1296 0.0070 -0.0008 -0.0026 0.6247 0.0084 0.0008 -0.0018 0.5568 0.0074 0.0015 -0.0005 0.0060 0.0013 0.0047 0.0018 0.0169 0.0058 -0.0056 -0.0077 0.0007 0.0037 ( 38.99%) 0.6244* H 20 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0017 0.0004 -0.0037 -0.0141 -0.0128 31. (1.97101) BD ( 1) C 25 - C 26 ( 50.83%) 0.7129* C 25 s( 34.95%)p 1.86( 64.98%)d 0.00( 0.07%) -0.0000 0.5910 0.0122 0.0021 -0.0004 0.1806 -0.0006 0.0016 0.0004 0.5697 -0.0003 0.0089 0.0022 0.5406 -0.0183 -0.0005 0.0016 0.0074 0.0016 0.0070 0.0012 0.0104 0.0137 -0.0158 0.0021 0.0054 -0.0009 ( 49.17%) 0.7012* C 26 s( 35.70%)p 1.80( 64.19%)d 0.00( 0.11%) 0.0001 0.5974 0.0057 -0.0017 0.0006 -0.1763 0.0010 0.0006 -0.0003 -0.5984 0.0182 0.0037 0.0009 -0.5021 -0.0153 0.0054 -0.0033 0.0088 0.0014 0.0101 0.0003 0.0157 0.0106 -0.0185 0.0015 0.0145 -0.0042 32. (1.65824) BD ( 2) C 25 - C 26 ( 50.62%) 0.7115* C 25 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 -0.0052 -0.0031 -0.0011 0.0001 0.9753 0.0039 0.0023 -0.0021 -0.1552 0.0004 0.0006 0.0005 -0.1564 0.0000 -0.0003 0.0001 0.0125 0.0068 -0.0007 0.0051 -0.0022 -0.0019 0.0060 0.0022 -0.0005 -0.0011 ( 49.38%) 0.7027* C 26 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0002 -0.0016 -0.0002 -0.0001 0.9751 0.0044 0.0033 0.0032 -0.1582 -0.0019 0.0001 -0.0005 -0.1542 -0.0011 -0.0011 -0.0004 -0.0041 -0.0021 -0.0182 -0.0019 0.0036 0.0008 -0.0042 -0.0011 0.0044 0.0011 33. (1.97033) BD ( 1) C 25 - C 30 ( 50.53%) 0.7109* C 25 s( 34.09%)p 1.93( 65.83%)d 0.00( 0.08%) -0.0001 0.5838 0.0054 0.0069 0.0000 -0.0957 0.0040 0.0009 -0.0002 0.1714 0.0060 0.0043 0.0005 -0.7871 0.0131 -0.0016 -0.0025 0.0029 -0.0034 0.0053 0.0010 -0.0080 -0.0046 -0.0127 0.0086 0.0188 0.0105 ( 49.47%) 0.7033* C 30 s( 36.06%)p 1.77( 63.84%)d 0.00( 0.10%) 0.0001 0.6005 0.0061 0.0003 0.0002 0.0920 0.0041 -0.0011 0.0006 -0.2154 0.0191 -0.0001 0.0012 0.7636 0.0011 -0.0075 0.0018 0.0034 -0.0033 0.0087 -0.0004 -0.0050 -0.0053 -0.0122 0.0072 0.0247 0.0065 34. (1.97656) BD ( 1) C 26 - C 27 ( 50.29%) 0.7091* C 26 s( 35.59%)p 1.81( 64.31%)d 0.00( 0.10%) -0.0000 0.5964 0.0167 0.0002 -0.0002 0.0876 -0.0101 -0.0002 -0.0002 0.7622 -0.0279 -0.0045 0.0001 -0.2287 -0.0346 0.0057 -0.0009 0.0060 -0.0002 0.0023 -0.0029 -0.0147 -0.0047 -0.0243 -0.0021 0.0030 -0.0091 ( 49.71%) 0.7051* C 27 s( 35.83%)p 1.79( 64.06%)d 0.00( 0.11%) 0.0001 0.5985 -0.0067 -0.0007 0.0010 -0.0802 -0.0062 0.0019 -0.0007 -0.7474 0.0025 0.0119 -0.0028 0.2710 -0.0431 0.0012 -0.0012 0.0088 -0.0011 0.0028 -0.0033 -0.0063 -0.0071 -0.0292 -0.0002 -0.0037 -0.0075 35. (1.97649) BD ( 1) C 26 - H 35 ( 61.45%) 0.7839* C 26 s( 28.57%)p 2.50( 71.38%)d 0.00( 0.05%) -0.0004 0.5342 -0.0180 0.0012 -0.0004 0.0998 0.0019 0.0006 0.0002 -0.1833 -0.0037 0.0009 0.0030 0.8186 0.0108 0.0004 -0.0017 -0.0004 -0.0017 0.0040 0.0008 -0.0087 -0.0035 -0.0038 0.0038 0.0164 0.0082 ( 38.55%) 0.6209* H 35 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0017 0.0004 -0.0017 0.0060 -0.0185 36. (1.97894) BD ( 1) C 27 - C 28 ( 50.00%) 0.7071* C 27 s( 35.90%)p 1.78( 63.99%)d 0.00( 0.11%) 0.0000 0.5990 -0.0132 -0.0019 -0.0007 -0.0842 -0.0054 0.0023 -0.0006 0.2110 -0.0438 0.0024 -0.0020 -0.7656 0.0106 0.0102 -0.0018 0.0035 -0.0035 0.0088 -0.0009 -0.0035 -0.0060 -0.0114 0.0074 0.0271 0.0050 ( 50.00%) 0.7071* C 28 s( 35.79%)p 1.79( 64.10%)d 0.00( 0.11%) 0.0000 0.5981 -0.0108 -0.0013 0.0000 0.0990 -0.0099 0.0001 -0.0001 -0.1540 -0.0348 -0.0079 -0.0018 0.7780 -0.0278 0.0107 0.0009 0.0029 -0.0033 0.0068 -0.0001 -0.0129 -0.0024 -0.0143 0.0086 0.0233 0.0064 37. (1.67273) BD ( 2) C 27 - C 28 ( 49.69%) 0.7049* C 27 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0005 0.0007 -0.0010 -0.0001 0.9750 0.0161 0.0143 -0.0000 -0.1600 -0.0029 -0.0032 0.0002 -0.1518 -0.0030 -0.0032 0.0001 -0.0056 0.0007 -0.0126 -0.0066 0.0030 0.0010 -0.0036 -0.0011 0.0033 0.0018 ( 50.31%) 0.7093* C 28 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0009 0.0007 -0.0007 -0.0001 0.9747 0.0184 -0.0128 0.0016 -0.1585 -0.0032 0.0026 -0.0002 -0.1547 -0.0031 0.0028 -0.0000 -0.0115 -0.0024 0.0095 0.0058 0.0004 -0.0006 -0.0020 -0.0000 -0.0030 -0.0014 38. (1.97903) BD ( 1) C 27 - H 34 ( 60.28%) 0.7764* C 27 s( 28.13%)p 2.55( 71.83%)d 0.00( 0.04%) -0.0004 0.5301 0.0166 0.0024 -0.0003 0.1872 0.0035 0.0000 -0.0005 0.6071 0.0112 0.0016 -0.0011 0.5608 0.0098 0.0017 -0.0015 0.0047 0.0025 0.0046 0.0021 0.0154 0.0101 -0.0059 -0.0027 0.0029 0.0000 ( 39.72%) 0.6302* H 34 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0009 -0.0044 -0.0144 -0.0134 39. (1.97858) BD ( 1) C 28 - C 29 ( 49.91%) 0.7065* C 28 s( 35.58%)p 1.81( 64.31%)d 0.00( 0.11%) 0.0000 0.5964 -0.0105 -0.0018 -0.0000 -0.1769 0.0048 -0.0023 -0.0003 -0.5580 -0.0131 -0.0119 -0.0019 -0.5461 0.0431 -0.0036 0.0003 0.0105 0.0002 0.0082 0.0005 0.0152 0.0103 -0.0230 0.0046 0.0055 -0.0017 ( 50.09%) 0.7077* C 29 s( 35.78%)p 1.79( 64.11%)d 0.00( 0.11%) 0.0001 0.5980 -0.0123 -0.0024 -0.0005 0.1824 -0.0038 -0.0024 0.0003 0.5976 -0.0415 -0.0038 -0.0006 0.4985 0.0177 -0.0108 0.0033 0.0091 0.0004 0.0101 -0.0004 0.0169 0.0090 -0.0175 0.0030 0.0141 -0.0051 40. (1.97941) BD ( 1) C 28 - H 33 ( 60.31%) 0.7766* C 28 s( 28.50%)p 2.51( 71.46%)d 0.00( 0.04%) -0.0004 0.5335 0.0176 0.0028 -0.0000 0.0886 0.0018 -0.0002 -0.0002 0.7984 0.0148 -0.0023 -0.0018 -0.2627 -0.0049 0.0007 0.0007 0.0027 0.0013 -0.0016 -0.0013 -0.0097 -0.0059 -0.0128 -0.0070 -0.0078 -0.0053 ( 39.69%) 0.6300* H 33 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 0.0009 -0.0021 -0.0191 0.0063 41. (1.97710) BD ( 1) C 29 - C 30 ( 49.60%) 0.7043* C 29 s( 35.89%)p 1.78( 64.00%)d 0.00( 0.11%) 0.0001 0.5990 -0.0086 0.0003 0.0010 -0.0885 0.0102 -0.0002 0.0003 -0.7609 0.0273 0.0083 -0.0020 0.2262 0.0333 -0.0094 0.0037 0.0059 -0.0000 0.0024 -0.0033 -0.0167 -0.0030 -0.0255 -0.0011 0.0028 -0.0103 ( 50.40%) 0.7099* C 30 s( 35.97%)p 1.78( 63.94%)d 0.00( 0.09%) 0.0000 0.5994 0.0179 -0.0001 -0.0002 0.0833 0.0064 -0.0008 0.0001 0.7463 -0.0021 -0.0056 0.0015 -0.2716 0.0417 -0.0031 -0.0002 0.0085 -0.0009 0.0027 -0.0031 -0.0059 -0.0068 -0.0261 -0.0019 -0.0031 -0.0073 42. (1.67404) BD ( 2) C 29 - C 30 ( 49.89%) 0.7063* C 29 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0004 0.0014 -0.0001 0.0002 0.9731 0.0147 0.0130 0.0013 -0.1617 -0.0028 -0.0012 -0.0001 -0.1617 -0.0021 -0.0014 -0.0003 -0.0103 -0.0039 0.0118 0.0027 -0.0002 0.0002 -0.0007 -0.0013 -0.0039 -0.0007 ( 50.11%) 0.7079* C 30 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0001 -0.0027 0.0006 0.0001 0.9716 0.0097 0.0169 0.0033 -0.1680 -0.0024 -0.0046 -0.0008 -0.1643 -0.0023 -0.0017 -0.0003 0.0103 0.0076 0.0054 -0.0021 -0.0028 -0.0008 0.0063 0.0017 -0.0028 0.0010 43. (1.97919) BD ( 1) C 29 - H 32 ( 60.33%) 0.7767* C 29 s( 28.19%)p 2.55( 71.76%)d 0.00( 0.04%) 0.0004 -0.5307 -0.0172 -0.0019 0.0004 0.1052 0.0016 0.0000 -0.0004 -0.1857 -0.0036 -0.0005 0.0002 0.8197 0.0153 0.0013 -0.0022 0.0011 0.0014 -0.0038 -0.0014 0.0053 0.0051 -0.0007 -0.0021 -0.0165 -0.0092 ( 39.67%) 0.6299* H 32 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0010 -0.0008 -0.0027 0.0041 -0.0196 44. (1.97800) BD ( 1) C 30 - H 31 ( 60.52%) 0.7780* C 30 s( 27.83%)p 2.59( 72.11%)d 0.00( 0.07%) 0.0004 -0.5271 0.0203 0.0005 0.0001 0.1995 0.0004 -0.0011 -0.0015 0.6052 0.0137 -0.0012 -0.0033 0.5610 -0.0007 -0.0024 -0.0035 -0.0073 -0.0015 -0.0069 -0.0011 -0.0162 -0.0086 0.0137 -0.0018 -0.0045 0.0013 ( 39.48%) 0.6283* H 31 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0010 -0.0013 -0.0046 -0.0113 -0.0107 45. (1.98723) BD ( 1) O 36 - H 37 ( 73.84%) 0.8593* O 36 s( 20.62%)p 3.84( 79.08%)d 0.01( 0.30%) 0.0001 -0.4540 0.0047 -0.0018 0.0001 0.2790 -0.0031 -0.0009 -0.0003 0.7721 -0.0105 0.0031 -0.0009 -0.3399 0.0325 -0.0072 -0.0006 -0.0341 -0.0002 0.0017 0.0016 0.0060 0.0029 0.0351 0.0007 0.0238 0.0024 ( 26.16%) 0.5115* H 37 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0028 0.0007 -0.0094 -0.0200 0.0028 46. (1.99889) CR ( 1) C 1 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 -0.0001 -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 47. (1.99919) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0003 -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 48. (1.99916) CR ( 1) C 3 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 0.0002 -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. (1.99940) CR ( 1) C 4 s(100.00%) 1.0000 -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 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 50. (1.99926) CR ( 1) C 5 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 0.0001 -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 51. (1.99974) CR ( 1) O 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 52. (1.99894) CR ( 1) C 14 s(100.00%) 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 -0.0001 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. (1.99903) 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 -0.0002 0.0000 0.0000 -0.0000 -0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 54. (1.99915) CR ( 1) C 16 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 55. (1.99915) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 56. (1.99915) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 57. (1.99903) CR ( 1) C 19 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 0.0003 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 58. (1.99892) CR ( 1) C 25 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 0.0002 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 59. (1.99901) CR ( 1) C 26 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 0.0000 -0.0000 -0.0000 0.0000 0.0004 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 60. (1.99915) CR ( 1) C 27 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 61. (1.99915) CR ( 1) C 28 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0004 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 62. (1.99915) CR ( 1) C 29 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 -0.0004 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 63. (1.99902) CR ( 1) C 30 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 64. (1.99978) CR ( 1) O 36 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 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 65. (1.97777) LP ( 1) O 9 s( 56.55%)p 0.77( 43.34%)d 0.00( 0.10%) -0.0005 0.7520 0.0055 0.0024 0.0001 -0.1082 0.0039 0.0016 -0.0012 -0.5634 0.0011 -0.0019 -0.0038 -0.3229 0.0010 -0.0009 -0.0022 -0.0074 -0.0002 -0.0045 -0.0001 -0.0245 -0.0004 0.0180 -0.0000 0.0062 0.0003 66. (1.89269) LP ( 2) O 9 s( 0.03%)p99.99( 99.70%)d 8.62( 0.27%) -0.0000 0.0166 -0.0060 -0.0020 0.0000 -0.9811 -0.0187 0.0040 -0.0001 0.1721 0.0012 -0.0004 -0.0000 0.0669 0.0014 0.0004 -0.0000 -0.0423 0.0025 -0.0246 0.0015 0.0071 -0.0003 -0.0163 0.0006 0.0032 -0.0002 67. (1.97719) LP ( 1) O 36 s( 47.99%)p 1.08( 51.92%)d 0.00( 0.09%) -0.0001 0.6927 0.0012 0.0012 0.0002 0.2303 -0.0003 -0.0018 0.0019 0.5189 0.0033 -0.0002 0.0031 0.4437 0.0013 0.0043 0.0005 -0.0092 -0.0000 -0.0108 0.0005 -0.0255 0.0016 0.0074 0.0001 0.0017 -0.0004 68. (1.95643) LP ( 2) O 36 s( 0.03%)p99.99( 99.82%)d 4.74( 0.15%) -0.0000 0.0178 0.0019 -0.0012 0.0001 0.9270 0.0159 -0.0032 0.0004 -0.3621 -0.0100 -0.0014 0.0003 -0.0852 -0.0028 -0.0028 0.0001 -0.0213 0.0010 -0.0189 0.0013 0.0105 -0.0006 -0.0241 0.0014 0.0041 -0.0004 69. (0.01206) RY*( 1) C 1 s( 2.59%)p37.26( 96.42%)d 0.38( 0.99%) 0.0000 -0.0243 -0.0127 0.1583 -0.0091 -0.0018 -0.0832 -0.0002 -0.0322 0.0006 -0.5151 -0.0582 0.0040 -0.0184 -0.8286 0.0216 0.0116 0.0014 0.0212 -0.0080 0.0107 -0.0259 -0.0481 0.0144 -0.0190 -0.0444 0.0611 70. (0.00417) RY*( 2) C 1 s( 21.26%)p 3.48( 74.01%)d 0.22( 4.73%) -0.0000 0.0052 0.4610 -0.0053 0.0063 0.0020 0.7589 0.1812 0.0270 -0.0135 -0.1985 -0.2919 0.0229 0.0199 0.0609 -0.0013 0.0332 0.0282 0.0587 0.0964 0.0258 -0.1198 0.0258 -0.1123 0.0104 -0.0673 -0.0284 71. (0.00309) RY*( 3) C 1 s( 29.63%)p 1.71( 50.68%)d 0.66( 19.68%) 0.0000 -0.0071 0.4855 0.2461 -0.0005 0.0195 -0.5135 0.1637 -0.0852 -0.0181 0.2131 -0.3726 0.0717 0.0132 0.0069 0.1174 0.0710 0.1393 0.0186 0.1722 -0.1223 -0.2581 -0.0042 -0.0196 0.1059 -0.2327 -0.0124 72. (0.00196) RY*( 4) C 1 s( 5.87%)p 8.76( 51.37%)d 7.29( 42.76%) 0.0000 -0.0063 0.1091 0.2135 0.0336 -0.0112 0.1259 -0.5865 0.0133 -0.0055 0.3091 -0.1713 -0.0309 0.0118 -0.1532 -0.0589 -0.0247 -0.0666 0.0359 -0.5753 -0.0788 -0.0110 0.0706 -0.2527 -0.0018 -0.1251 -0.0094 73. (0.00130) RY*( 5) C 1 s( 14.60%)p 4.50( 65.77%)d 1.34( 19.63%) -0.0000 0.0112 0.1885 0.3312 -0.0254 0.0093 -0.1100 -0.2522 -0.0962 -0.0030 -0.5343 0.3067 0.0182 0.0061 0.3828 0.1951 -0.0901 0.1768 -0.0289 -0.1107 0.1274 -0.0321 0.2815 0.0643 -0.1618 -0.1368 -0.0799 74. (0.00105) RY*( 6) C 1 s( 34.66%)p 0.51( 17.69%)d 1.37( 47.64%) -0.0000 0.0051 -0.2019 0.5508 0.0491 -0.0096 0.0508 0.1590 0.0304 -0.0031 -0.0980 0.0072 0.1705 -0.0345 0.1592 -0.1010 0.2694 -0.1280 -0.1000 -0.1659 -0.0455 -0.3368 -0.2859 -0.0683 0.1960 0.4259 -0.0285 75. (0.00080) RY*( 7) C 1 s( 15.74%)p 2.48( 39.01%)d 2.87( 45.25%) 0.0000 -0.0031 0.3828 0.0738 0.0734 -0.0013 0.0412 0.3087 0.0910 -0.0014 0.1312 0.4849 0.0053 0.0108 -0.1098 0.1313 -0.0556 0.0992 -0.0594 -0.3395 -0.0475 0.3575 -0.2338 0.1154 0.3479 -0.0556 0.0406 76. (0.00059) RY*( 8) C 1 s( 13.34%)p 2.46( 32.79%)d 4.04( 53.86%) -0.0000 0.0064 0.3051 0.1960 -0.0431 0.0026 0.0087 -0.3409 -0.0799 0.0051 0.0108 0.1886 0.0872 0.0001 -0.0004 -0.4023 -0.0094 -0.4154 0.0466 0.4442 -0.2160 0.2220 -0.0064 0.1522 0.0810 0.1090 0.1702 77. (0.00049) RY*( 9) C 1 s( 0.61%)p36.74( 22.40%)d99.99( 76.99%) 0.0000 0.0022 0.0088 0.0718 0.0292 0.0143 0.0958 -0.1726 -0.1868 0.0023 0.1065 -0.0122 -0.0966 -0.0083 -0.0546 -0.3540 0.0269 0.7955 -0.1212 0.0967 0.0302 0.0247 -0.1282 0.1715 -0.0445 0.1999 0.1543 78. (0.00045) RY*(10) C 1 s( 17.13%)p 3.57( 61.14%)d 1.27( 21.73%) 0.0000 -0.0090 -0.2474 0.3316 0.0026 0.0009 0.3047 -0.1131 -0.1422 0.0057 0.3367 0.1161 0.0130 -0.0062 -0.1592 0.5738 0.0624 0.0338 -0.0180 0.3135 -0.0208 -0.0455 0.1696 0.2476 0.1022 -0.1039 0.0615 79. (0.00036) RY*(11) C 1 s( 14.17%)p 2.92( 41.37%)d 3.14( 44.45%) -0.0000 -0.0038 -0.1435 0.3479 0.0104 -0.0027 0.0406 0.3772 0.2036 0.0004 0.1760 0.0729 0.2507 -0.0052 -0.0848 -0.3451 -0.0540 0.1083 0.3111 -0.0347 -0.0576 0.1703 0.4496 -0.0427 -0.2744 -0.1212 -0.0928 80. (0.00028) RY*(12) C 1 s( 4.57%)p 4.39( 20.08%)d16.47( 75.34%) -0.0000 0.0057 0.2117 0.0282 -0.0099 -0.0037 -0.0828 0.0900 -0.1285 -0.0070 0.0966 0.0908 -0.1949 -0.0073 -0.0469 0.2763 0.1873 -0.0170 0.1722 0.0334 0.0996 0.1623 0.0984 -0.4269 -0.3636 0.4887 0.3509 81. (0.00023) RY*(13) C 1 s( 14.78%)p 3.76( 55.54%)d 2.01( 29.68%) -0.0000 0.0035 -0.1343 0.3423 0.1124 -0.0056 0.0021 0.1923 -0.3295 0.0053 -0.0125 -0.3092 -0.4371 0.0031 0.1143 -0.1028 -0.3151 -0.1900 -0.0277 -0.0379 0.3248 0.3222 -0.1472 0.0578 0.0109 -0.1369 0.0727 82. (0.00017) RY*(14) C 1 s( 1.44%)p20.74( 29.77%)d47.92( 68.79%) -0.0000 -0.0005 -0.0322 0.1071 -0.0429 -0.0018 0.0603 0.0414 0.1120 -0.0148 0.1203 0.3621 -0.0512 0.0118 -0.0526 -0.0946 -0.3457 0.0001 -0.2615 0.2137 0.0424 -0.3412 -0.2915 -0.4443 -0.2324 -0.3144 0.1428 83. (0.00015) RY*(15) C 1 s( 7.13%)p 2.60( 18.55%)d10.43( 74.33%) 0.0000 -0.0041 0.2593 -0.0504 0.0384 -0.0009 -0.0029 0.0544 0.0008 0.0013 0.2170 0.1434 -0.1742 -0.0024 -0.1781 -0.0956 -0.2089 -0.1879 -0.0750 -0.1215 0.3357 -0.4285 0.1770 0.4270 -0.2050 0.2996 -0.2140 84. (0.00011) RY*(16) C 1 s( 0.87%)p27.64( 23.95%)d86.74( 75.18%) 0.0000 -0.0079 0.0235 -0.0465 0.0767 -0.0014 -0.0127 -0.1077 -0.3657 -0.0070 0.0753 0.1638 0.2274 -0.0047 -0.0827 -0.0370 0.0395 0.0554 0.3422 0.1723 0.3895 0.0465 -0.1590 -0.3039 0.1722 0.0217 -0.5481 85. (0.00008) RY*(17) C 1 s( 2.17%)p 4.24( 9.20%)d40.85( 88.63%) 86. (0.00005) RY*(18) C 1 s( 1.94%)p24.35( 47.23%)d26.21( 50.83%) 87. (0.00004) RY*(19) C 1 s( 2.11%)p31.44( 66.20%)d15.05( 31.69%) 88. (0.00004) RY*(20) C 1 s( 65.94%)p 0.15( 9.91%)d 0.37( 24.15%) 89. (0.00002) RY*(21) C 1 s( 6.56%)p 6.15( 40.38%)d 8.09( 53.06%) 90. (0.00002) RY*(22) C 1 s( 22.84%)p 1.18( 26.87%)d 2.20( 50.29%) 91. (0.00526) RY*( 1) C 2 s( 8.09%)p11.15( 90.17%)d 0.21( 1.74%) 0.0000 -0.0171 0.2837 -0.0087 -0.0052 -0.0074 -0.7425 0.0112 0.0216 0.0046 0.3577 0.0285 0.0011 -0.0010 0.4701 -0.0033 0.0011 0.0074 -0.0814 -0.0221 -0.0410 -0.0222 -0.0279 -0.0056 0.0624 -0.0259 -0.0518 92. (0.00501) RY*( 2) C 2 s( 1.77%)p53.88( 95.10%)d 1.78( 3.14%) 0.0000 -0.0083 0.1323 -0.0084 0.0020 0.0017 -0.0074 0.0300 0.0114 -0.0225 0.7284 0.0078 0.0389 0.0078 -0.6457 0.0163 -0.0003 -0.0346 -0.0350 0.0485 -0.0025 0.0282 0.0190 0.0800 0.0847 0.0317 0.1041 93. (0.00278) RY*( 3) C 2 s( 3.62%)p25.69( 93.10%)d 0.90( 3.27%) 0.0000 -0.0026 0.1893 0.0171 -0.0098 -0.0063 0.6513 -0.0011 -0.0256 0.0006 0.4523 0.0222 -0.0149 -0.0008 0.5481 -0.0039 -0.0210 0.0257 0.0117 -0.0100 -0.0066 0.0005 -0.0694 0.1205 0.0793 -0.0442 -0.0649 94. (0.00095) RY*( 4) C 2 s( 69.50%)p 0.23( 16.21%)d 0.21( 14.29%) 0.0000 0.0015 0.8265 0.1084 -0.0062 -0.0091 0.0834 0.0539 0.0557 -0.0186 -0.2894 -0.1759 -0.0625 -0.0212 -0.1521 -0.0790 0.0177 -0.1236 0.0173 -0.0155 -0.1590 0.1693 -0.0913 -0.0402 0.0237 -0.2328 0.0921 95. (0.00051) RY*( 5) C 2 s( 14.22%)p 1.82( 25.94%)d 4.21( 59.84%) -0.0000 0.0060 0.3533 -0.1263 -0.0378 -0.0106 0.0508 -0.1189 0.0095 0.0112 -0.0786 0.3993 0.0365 0.0108 -0.0337 0.2674 -0.0515 0.2637 0.0555 0.0673 0.1025 -0.5022 0.4355 -0.0071 -0.1867 0.1678 0.0763 96. (0.00045) RY*( 6) C 2 s( 2.49%)p 2.92( 7.29%)d36.19( 90.22%) -0.0000 -0.0004 0.1550 -0.0037 -0.0296 0.0015 0.0182 0.0247 0.0753 -0.0131 -0.0818 0.0761 0.1149 0.0052 -0.0114 -0.0123 -0.2002 0.0515 -0.4361 -0.2799 0.5807 0.2989 -0.1410 0.1466 -0.0593 0.3992 0.0140 97. (0.00023) RY*( 7) C 2 s( 1.92%)p12.33( 23.63%)d38.84( 74.45%) 0.0000 -0.0048 -0.0367 0.1283 -0.0365 -0.0077 -0.0598 0.1902 -0.2396 0.0040 0.0659 -0.2763 -0.2263 -0.0103 0.0131 -0.0504 -0.0659 0.0817 0.0539 0.1092 0.3842 -0.0664 0.1146 0.3275 -0.5353 -0.3997 0.0659 98. (0.00016) RY*( 8) C 2 s( 0.39%)p99.99( 47.20%)d99.99( 52.41%) -0.0000 0.0011 -0.0075 0.0497 -0.0371 0.0091 0.0411 0.0195 -0.0853 0.0098 0.0429 -0.2849 -0.1583 0.0029 0.0578 0.5924 -0.0095 -0.3814 -0.1964 0.2227 0.2381 -0.0668 0.0353 -0.4642 0.0820 0.0247 0.0721 99. (0.00016) RY*( 9) C 2 s( 1.15%)p60.35( 69.16%)d25.91( 29.70%) 0.0000 -0.0039 -0.0187 -0.0650 0.0829 0.0069 0.0197 -0.3262 0.6023 0.0007 0.0397 -0.2024 0.2926 -0.0069 0.0165 -0.1084 0.2859 -0.3213 0.0015 -0.1215 0.2232 -0.2490 0.0606 0.0640 -0.1499 -0.1808 -0.0649 100. (0.00009) RY*(10) C 2 s( 0.07%)p99.99( 48.60%)d99.99( 51.33%) 101. (0.00010) RY*(11) C 2 s( 0.44%)p19.61( 8.62%)d99.99( 90.94%) -0.0000 -0.0050 -0.0228 0.0594 -0.0181 0.0174 0.0054 0.0671 0.1197 -0.0026 0.1162 -0.0850 -0.1751 0.0085 0.0708 0.0873 -0.0545 -0.2086 0.3177 -0.4658 -0.2497 0.2461 0.2551 -0.1295 -0.4430 0.3404 0.1762 102. (0.00008) RY*(12) C 2 s( 3.66%)p 8.93( 32.70%)d17.38( 63.64%) 103. (0.00006) RY*(13) C 2 s( 0.57%)p64.86( 37.01%)d99.99( 62.42%) 104. (0.00006) RY*(14) C 2 s( 0.32%)p99.99( 49.78%)d99.99( 49.90%) 105. (0.00003) RY*(15) C 2 s( 4.48%)p14.77( 66.17%)d 6.55( 29.35%) 106. (0.00002) RY*(16) C 2 s( 10.76%)p 3.58( 38.50%)d 4.71( 50.74%) 107. (0.00003) RY*(17) C 2 s( 0.60%)p37.61( 22.69%)d99.99( 76.70%) 108. (0.00000) RY*(18) C 2 s( 0.33%)p11.67( 3.89%)d99.99( 95.77%) 109. (0.00000) RY*(19) C 2 s( 0.29%)p99.99( 78.47%)d73.61( 21.24%) 110. (0.00001) RY*(20) C 2 s( 79.39%)p 0.20( 15.93%)d 0.06( 4.68%) 111. (0.00000) RY*(21) C 2 s( 94.24%)p 0.05( 4.31%)d 0.02( 1.45%) 112. (0.00001) RY*(22) C 2 s( 1.68%)p15.46( 25.94%)d43.16( 72.39%) 113. (0.00306) RY*( 1) C 3 s( 0.73%)p99.99( 92.83%)d 8.82( 6.44%) 0.0000 -0.0034 0.0814 -0.0255 0.0042 -0.0023 0.7518 -0.0629 -0.0226 -0.0019 -0.3351 0.0179 -0.0009 0.0016 -0.4928 -0.0549 -0.0132 -0.0920 0.0080 -0.0384 -0.0520 -0.0592 -0.0043 0.1824 -0.0604 -0.1033 -0.0238 114. (0.00243) RY*( 2) C 3 s( 10.64%)p 7.69( 81.84%)d 0.71( 7.52%) 0.0000 -0.0076 0.3241 0.0344 -0.0109 -0.0012 -0.5281 0.0266 0.0360 0.0100 -0.6648 0.0084 0.0458 0.0049 -0.3024 0.0058 0.0427 -0.0331 -0.0374 0.0112 0.0134 0.0905 -0.1199 0.0543 0.2011 -0.0785 -0.0154 115. (0.00172) RY*( 3) C 3 s( 0.14%)p99.99( 85.55%)d99.50( 14.30%) 0.0000 -0.0003 0.0305 -0.0201 -0.0102 -0.0053 -0.2380 -0.0545 0.0326 -0.0097 0.5204 -0.0440 0.0525 0.0203 -0.7057 -0.1284 -0.0659 0.0905 0.0974 -0.2087 -0.0357 -0.0380 -0.0463 -0.1808 0.0033 -0.1811 -0.1069 116. (0.00082) RY*( 4) C 3 s( 60.73%)p 0.21( 12.76%)d 0.44( 26.51%) 0.0000 0.0010 0.7785 0.0321 -0.0159 0.0098 0.2163 -0.0720 0.0066 0.0099 0.2180 -0.0722 0.0070 0.0044 0.1442 0.0326 0.0269 0.0433 -0.1646 0.1341 -0.1875 0.2119 -0.0922 -0.2965 0.1757 0.0610 -0.0841 117. (0.00039) RY*( 5) C 3 s( 18.32%)p 1.71( 31.32%)d 2.75( 50.36%) 0.0000 -0.0050 0.3953 0.1617 0.0270 0.0052 -0.1014 0.3486 -0.3227 0.0194 0.2043 0.1230 -0.0546 0.0115 0.0626 0.0819 -0.0791 -0.2170 0.1644 -0.0827 0.0314 -0.1241 0.0921 0.5350 -0.2449 -0.2182 0.0628 118. (0.00026) RY*( 6) C 3 s( 2.08%)p10.63( 22.15%)d36.35( 75.77%) -0.0000 0.0014 -0.0635 0.1290 -0.0131 0.0135 -0.0184 0.2984 0.1782 -0.0057 0.0054 -0.0550 0.1677 -0.0176 -0.1483 0.1908 0.1012 0.1563 0.3861 0.6020 -0.3894 -0.0684 0.0439 0.0194 -0.1137 0.1639 -0.1526 119. (0.00020) RY*( 7) C 3 s( 0.08%)p99.99( 43.00%)d99.99( 56.91%) -0.0000 0.0038 0.0266 0.0032 0.0103 0.0169 0.0139 0.3118 0.0500 -0.0064 0.0092 0.0994 -0.1005 -0.0010 -0.0066 -0.5286 0.1740 0.6119 -0.2903 -0.0600 -0.0873 0.0662 0.0273 0.2715 -0.0128 0.1398 0.0247 120. (0.00018) RY*( 8) C 3 s( 6.84%)p 2.14( 14.62%)d11.49( 78.54%) -0.0000 0.0010 0.0794 0.2472 0.0310 0.0064 0.0513 0.1951 -0.0979 -0.0216 -0.0612 -0.1969 0.1059 0.0020 -0.0716 0.1888 0.0308 0.2579 -0.2791 0.1847 0.5718 -0.3794 0.1172 -0.2838 -0.1654 -0.1081 -0.0514 121. (0.00015) RY*( 9) C 3 s( 5.18%)p11.27( 58.35%)d 7.05( 36.47%) -0.0000 -0.0024 0.1622 0.1426 -0.0714 -0.0031 0.0785 0.1219 0.5919 -0.0016 0.0075 0.4087 0.1186 -0.0015 0.0105 0.0565 0.1661 -0.0051 0.2966 -0.2526 0.2941 0.1021 0.1562 -0.1143 -0.0653 0.0871 0.2584 122. (0.00015) RY*(10) C 3 s( 2.63%)p16.64( 43.79%)d20.36( 53.58%) -0.0000 0.0016 0.1452 0.0708 -0.0143 -0.0069 -0.0384 -0.2266 -0.3600 -0.0072 -0.1054 -0.1547 0.1795 -0.0120 0.0230 -0.3838 0.2002 -0.0482 0.3832 -0.1482 0.0251 -0.2181 0.3232 -0.1437 -0.0656 0.4320 -0.0207 123. (0.00009) RY*(11) C 3 s( 6.77%)p 8.54( 57.83%)d 5.23( 35.41%) 124. (0.00004) RY*(12) C 3 s( 5.42%)p11.74( 63.70%)d 5.69( 30.87%) 125. (0.00004) RY*(13) C 3 s( 1.57%)p30.89( 48.36%)d31.99( 50.08%) 126. (0.00002) RY*(14) C 3 s( 58.84%)p 0.28( 16.33%)d 0.42( 24.83%) 127. (0.00002) RY*(15) C 3 s( 8.93%)p 2.55( 22.75%)d 7.65( 68.32%) 128. (0.00002) RY*(16) C 3 s( 6.77%)p 9.43( 63.86%)d 4.34( 29.37%) 129. (0.00001) RY*(17) C 3 s( 1.85%)p49.93( 92.21%)d 3.22( 5.94%) 130. (0.00001) RY*(18) C 3 s( 5.63%)p 4.57( 25.70%)d12.20( 68.67%) 131. (0.00000) RY*(19) C 3 s( 93.93%)p 0.04( 4.17%)d 0.02( 1.90%) 132. (0.00001) RY*(20) C 3 s( 0.51%)p12.21( 6.27%)d99.99( 93.21%) 133. (0.00000) RY*(21) C 3 s( 1.23%)p 2.43( 2.99%)d77.77( 95.78%) 134. (0.00001) RY*(22) C 3 s( 1.14%)p 8.77( 10.04%)d77.58( 88.81%) 135. (0.01662) RY*( 1) C 4 s( 16.77%)p 4.96( 83.18%)d 0.00( 0.05%) -0.0000 0.0427 0.4070 -0.0002 -0.0154 0.0005 -0.1905 -0.0032 0.0011 -0.0564 -0.7702 0.0140 0.0135 -0.0324 -0.4446 0.0010 0.0067 -0.0008 0.0081 -0.0005 0.0036 0.0022 0.0108 -0.0120 -0.0104 0.0036 -0.0021 136. (0.00433) RY*( 2) C 4 s( 3.34%)p22.79( 76.04%)d 6.18( 20.63%) -0.0000 0.0110 -0.1142 0.1417 0.0112 0.0072 0.8222 0.1338 0.0006 -0.0027 -0.2118 -0.0926 -0.0321 -0.0027 -0.0893 -0.0613 -0.0111 -0.3675 0.0393 -0.2136 0.0211 0.0271 -0.0472 -0.1334 -0.0034 0.0313 0.0424 137. (0.00184) RY*( 3) C 4 s( 1.97%)p20.45( 40.28%)d29.31( 57.75%) -0.0000 0.0074 0.1261 -0.0603 -0.0108 -0.0253 0.4974 -0.3664 0.0531 0.0023 -0.0756 0.0922 0.0233 -0.0039 0.0316 0.0309 0.0302 0.5785 -0.0130 0.3384 -0.0040 -0.1241 0.0719 0.2954 0.0197 -0.1227 -0.0689 138. (0.00146) RY*( 4) C 4 s( 0.02%)p99.99( 52.78%)d99.99( 47.20%) -0.0000 -0.0006 0.0022 0.0148 0.0016 0.0018 -0.0677 -0.0112 -0.0027 0.0218 -0.3271 0.0181 -0.1007 -0.0410 0.5995 -0.1462 0.1506 0.0486 0.0209 -0.1598 -0.0495 -0.3289 -0.1002 -0.2862 -0.0789 -0.4707 -0.1154 139. (0.00086) RY*( 5) C 4 s( 10.25%)p 3.99( 40.87%)d 4.77( 48.88%) -0.0000 -0.0024 0.3181 -0.0228 0.0276 -0.0095 -0.0196 0.0158 -0.0051 -0.0355 0.1325 -0.5019 0.2044 -0.0183 0.0532 -0.2830 0.1102 -0.2546 0.0089 -0.1302 0.0132 -0.2602 0.1065 0.5594 -0.0280 -0.1086 -0.0473 140. (0.00035) RY*( 6) C 4 s( 15.11%)p 0.57( 8.66%)d 5.05( 76.23%) -0.0000 -0.0037 0.3817 0.0583 0.0446 -0.0010 0.0747 0.1412 -0.0355 -0.0076 0.1453 0.1553 -0.0162 -0.0012 0.0703 -0.0113 0.0959 0.4244 0.0942 -0.6871 -0.1705 0.1151 -0.0320 0.0074 0.0172 0.2128 0.1109 141. (0.00026) RY*( 7) C 4 s( 3.80%)p20.09( 76.27%)d 5.25( 19.93%) 0.0000 -0.0027 0.1117 0.1560 -0.0342 -0.0032 0.0621 0.7724 -0.3714 -0.0036 0.0245 0.1301 0.0157 -0.0025 0.0228 0.0756 -0.0184 0.1422 0.0011 0.3188 0.0577 -0.1211 -0.1381 0.1530 0.0191 -0.1251 0.0317 142. (0.00023) RY*( 8) C 4 s( 53.16%)p 0.22( 11.54%)d 0.66( 35.30%) 0.0000 -0.0085 0.6986 -0.1985 0.0642 -0.0019 0.1261 -0.0622 0.0285 -0.0092 0.2430 0.0050 -0.0379 -0.0044 0.1739 0.0094 -0.0619 -0.2256 -0.0523 0.3184 0.0604 0.0562 -0.0333 -0.4185 -0.0575 0.1011 0.0375 143. (0.00007) RY*( 9) C 4 s( 51.50%)p 0.37( 19.02%)d 0.57( 29.49%) 144. (0.00004) RY*(10) C 4 s( 7.12%)p 7.52( 53.56%)d 5.52( 39.32%) 145. (0.00004) RY*(11) C 4 s( 13.44%)p 4.27( 57.34%)d 2.17( 29.21%) 146. (0.00000) RY*(12) C 4 s( 1.75%)p52.04( 91.31%)d 3.95( 6.93%) 147. (0.00001) RY*(13) C 4 s( 5.63%)p14.06( 79.13%)d 2.71( 15.24%) 148. (0.00001) RY*(14) C 4 s( 5.20%)p14.75( 76.65%)d 3.49( 18.15%) 149. (0.00000) RY*(15) C 4 s( 7.47%)p11.53( 86.12%)d 0.86( 6.41%) 150. (0.00000) RY*(16) C 4 s( 0.14%)p 4.08( 0.59%)d99.99( 99.27%) 151. (0.00001) RY*(17) C 4 s( 24.94%)p 0.93( 23.31%)d 2.07( 51.75%) 152. (0.00001) RY*(18) C 4 s( 0.83%)p14.01( 11.57%)d99.99( 87.60%) 153. (0.00000) RY*(19) C 4 s( 76.17%)p 0.05( 3.55%)d 0.27( 20.28%) 154. (0.00000) RY*(20) C 4 s( 0.34%)p 1.81( 0.62%)d99.99( 99.03%) 155. (0.00000) RY*(21) C 4 s( 0.33%)p16.89( 5.66%)d99.99( 94.01%) 156. (0.00000) RY*(22) C 4 s( 0.68%)p 3.45( 2.33%)d99.99( 96.99%) 157. (0.00257) RY*( 1) C 5 s( 5.58%)p16.20( 90.46%)d 0.71( 3.96%) -0.0000 0.0012 0.2133 -0.1017 0.0005 -0.0070 0.2844 0.0664 0.0473 0.0129 -0.7869 0.0059 0.0407 0.0036 -0.4418 -0.0075 0.0256 0.0293 -0.1395 -0.0002 -0.0520 0.0419 -0.0315 0.1062 -0.0125 -0.0424 -0.0239 158. (0.00119) RY*( 2) C 5 s( 19.92%)p 2.46( 49.04%)d 1.56( 31.03%) 0.0000 0.0073 0.2495 0.3700 0.0077 0.0136 0.6369 0.0997 -0.0238 0.0013 0.2409 0.0602 0.0733 0.0003 0.0736 0.0110 0.0391 0.3508 -0.1574 0.1765 -0.0850 0.1717 -0.0606 -0.2643 0.1450 0.0070 -0.0011 159. (0.00036) RY*( 3) C 5 s( 6.98%)p 5.93( 41.38%)d 7.40( 51.65%) 0.0000 0.0054 -0.0740 0.2523 -0.0239 0.0151 0.3227 -0.1484 0.1416 0.0134 -0.1538 0.1204 -0.1382 -0.0115 0.4569 0.0177 -0.0276 -0.1183 -0.0337 -0.1415 0.2870 0.0318 0.0413 0.5357 -0.2245 0.2171 -0.1081 160. (0.00028) RY*( 4) C 5 s( 0.99%)p25.03( 24.68%)d75.41( 74.34%) 0.0000 0.0043 -0.0017 0.0959 -0.0254 0.0102 0.3157 -0.1035 0.1439 0.0065 0.2042 0.1026 -0.0223 0.0260 -0.2116 0.1268 -0.0352 -0.3279 0.2304 0.1129 -0.2586 -0.4038 0.1843 0.2242 -0.0543 -0.4754 0.1645 161. (0.00021) RY*( 5) C 5 s( 1.06%)p25.69( 27.13%)d67.98( 71.81%) 0.0000 0.0015 -0.0031 0.1027 -0.0033 0.0013 0.0215 -0.1185 0.0324 -0.0029 0.1761 -0.0595 0.0784 0.0027 -0.3090 0.2402 -0.2487 0.3314 0.0258 -0.7062 0.0801 -0.0756 -0.1928 0.0353 -0.1561 -0.1056 -0.1514 162. (0.00010) RY*( 6) C 5 s( 37.72%)p 1.49( 56.05%)d 0.17( 6.23%) 163. (0.00008) RY*( 7) C 5 s( 2.11%)p24.58( 51.86%)d21.82( 46.03%) 164. (0.00003) RY*( 8) C 5 s( 16.04%)p 3.14( 50.35%)d 2.10( 33.61%) 165. (0.00002) RY*( 9) C 5 s( 4.07%)p15.52( 63.12%)d 8.07( 32.81%) 166. (0.00001) RY*(10) C 5 s( 62.65%)p 0.45( 28.39%)d 0.14( 8.96%) 167. (0.00000) RY*(11) C 5 s( 6.23%)p14.43( 89.85%)d 0.63( 3.92%) 168. (0.00000) RY*(12) C 5 s( 0.38%)p99.99( 94.47%)d13.47( 5.14%) 169. (0.00000) RY*(13) C 5 s( 98.90%)p 0.01( 0.92%)d 0.00( 0.18%) 170. (0.00000) RY*(14) C 5 s( 2.38%)p 2.78( 6.62%)d38.32( 91.01%) 171. (0.00001) RY*(15) C 5 s( 29.50%)p 2.16( 63.73%)d 0.23( 6.76%) 172. (0.00000) RY*(16) C 5 s( 0.13%)p99.99( 19.80%)d99.99( 80.07%) 173. (0.00000) RY*(17) C 5 s( 0.32%)p47.83( 15.18%)d99.99( 84.50%) 174. (0.00000) RY*(18) C 5 s( 0.31%)p 3.20( 1.00%)d99.99( 98.68%) 175. (0.00000) RY*(19) C 5 s( 0.62%)p99.99( 94.58%)d 7.77( 4.80%) 176. (0.00000) RY*(20) C 5 s( 1.68%)p 2.42( 4.07%)d56.05( 94.25%) 177. (0.00000) RY*(21) C 5 s( 1.31%)p18.34( 23.99%)d57.10( 74.70%) 178. (0.00000) RY*(22) C 5 s( 1.16%)p 3.20( 3.72%)d81.81( 95.12%) 179. (0.00149) RY*( 1) H 6 s( 98.36%)p 0.02( 1.64%) -0.0025 0.9917 -0.0007 -0.1274 0.0101 0.0094 180. (0.00012) RY*( 2) H 6 s( 54.18%)p 0.85( 45.82%) 0.0060 -0.0145 0.7359 -0.1686 -0.6555 0.0105 181. (0.00012) RY*( 3) H 6 s( 2.73%)p35.68( 97.27%) 0.0013 -0.0030 0.1651 -0.0797 0.1905 -0.9644 182. (0.00008) RY*( 4) H 6 s( 21.84%)p 3.58( 78.16%) 183. (0.00003) RY*( 5) H 6 s( 22.93%)p 3.36( 77.07%) 184. (0.00085) RY*( 1) H 7 s( 94.22%)p 0.06( 5.78%) -0.0033 0.9707 0.0023 -0.1855 -0.1211 0.0933 185. (0.00013) RY*( 2) H 7 s( 20.82%)p 3.80( 79.18%) 0.0006 -0.0990 0.4454 -0.7172 -0.0867 -0.5196 186. (0.00011) RY*( 3) H 7 s( 2.11%)p46.30( 97.89%) -0.0019 0.0747 0.1247 0.5349 -0.6336 -0.5398 187. (0.00006) RY*( 4) H 7 s( 78.18%)p 0.28( 21.82%) 188. (0.00003) RY*( 5) H 7 s( 4.68%)p20.36( 95.32%) 189. (0.00085) RY*( 1) H 8 s( 96.48%)p 0.04( 3.52%) -0.0034 0.9822 0.0003 -0.1000 -0.0257 -0.1567 190. (0.00012) RY*( 2) H 8 s( 5.24%)p18.08( 94.76%) -0.0010 -0.0840 0.2129 -0.9690 0.0302 0.0874 191. (0.00011) RY*( 3) H 8 s( 17.50%)p 4.72( 82.50%) -0.0004 0.0174 0.4179 0.0811 -0.8818 0.2023 192. (0.00007) RY*( 4) H 8 s( 77.18%)p 0.30( 22.82%) 193. (0.00003) RY*( 5) H 8 s( 3.63%)p26.58( 96.37%) 194. (0.00489) RY*( 1) O 9 s( 2.71%)p35.35( 95.94%)d 0.50( 1.35%) 0.0000 -0.0001 0.1603 -0.0379 0.0010 -0.0160 0.9613 0.0064 -0.0148 0.0074 -0.1569 -0.0100 0.0041 0.0046 -0.0998 -0.0077 0.0008 -0.0400 -0.0845 -0.0149 -0.0502 0.0163 0.0126 -0.0076 -0.0333 -0.0158 0.0117 195. (0.00073) RY*( 2) O 9 s( 22.91%)p 3.17( 72.73%)d 0.19( 4.36%) 0.0000 -0.0014 0.4771 -0.0378 -0.0052 -0.0051 -0.1416 -0.0798 -0.0010 0.0016 -0.6668 -0.1923 -0.0067 0.0057 0.4676 -0.0180 -0.0147 0.0627 -0.0102 0.0130 -0.0279 0.0479 -0.0786 0.1515 -0.0461 0.0209 -0.0679 196. (0.00065) RY*( 3) O 9 s( 29.34%)p 2.30( 67.57%)d 0.11( 3.09%) 0.0000 -0.0031 0.5304 -0.1097 -0.0052 -0.0060 -0.1835 0.0359 -0.0337 0.0034 -0.0627 -0.1781 -0.0317 -0.0038 -0.7596 -0.1605 -0.0108 0.0670 -0.0238 0.0700 0.0025 -0.0522 0.0252 0.0295 0.0550 -0.0851 0.0805 197. (0.00024) RY*( 4) O 9 s( 20.09%)p 1.70( 34.07%)d 2.28( 45.85%) -0.0000 -0.0094 -0.2564 0.3673 -0.0101 0.0275 -0.0543 -0.1194 0.0683 -0.0263 -0.4895 0.0069 -0.0117 -0.0130 -0.2749 -0.0429 0.0019 -0.4204 0.1573 -0.2557 0.0907 0.2049 -0.0358 -0.3652 0.0704 0.0399 -0.0127 198. (0.00010) RY*( 5) O 9 s( 16.20%)p 1.67( 27.08%)d 3.50( 56.72%) 199. (0.00008) RY*( 6) O 9 s( 16.69%)p 1.61( 26.91%)d 3.38( 56.39%) 200. (0.00005) RY*( 7) O 9 s( 1.21%)p21.04( 25.46%)d60.60( 73.33%) 201. (0.00004) RY*( 8) O 9 s( 11.13%)p 5.41( 60.25%)d 2.57( 28.62%) 202. (0.00001) RY*( 9) O 9 s( 18.31%)p 3.95( 72.37%)d 0.51( 9.32%) 203. (0.00001) RY*(10) O 9 s( 48.38%)p 0.81( 39.30%)d 0.25( 12.32%) 204. (0.00001) RY*(11) O 9 s( 6.82%)p 2.39( 16.30%)d11.27( 76.88%) 205. (0.00001) RY*(12) O 9 s( 1.97%)p43.57( 85.86%)d 6.17( 12.17%) 206. (0.00000) RY*(13) O 9 s( 0.36%)p99.99( 71.98%)d75.89( 27.65%) 207. (0.00000) RY*(14) O 9 s( 0.33%)p 4.71( 1.58%)d99.99( 98.09%) 208. (0.00000) RY*(15) O 9 s( 99.84%)p 0.00( 0.12%)d 0.00( 0.04%) 209. (0.00000) RY*(16) O 9 s( 0.25%)p 5.35( 1.32%)d99.99( 98.44%) 210. (0.00000) RY*(17) O 9 s( 1.67%)p58.36( 97.46%)d 0.52( 0.87%) 211. (0.00000) RY*(18) O 9 s( 0.77%)p 3.07( 2.37%)d99.99( 96.86%) 212. (0.00000) RY*(19) O 9 s( 0.02%)p99.99( 92.28%)d99.99( 7.70%) 213. (0.00000) RY*(20) O 9 s( 0.76%)p 1.56( 1.20%)d99.99( 98.04%) 214. (0.00000) RY*(21) O 9 s( 0.25%)p26.95( 6.81%)d99.99( 92.94%) 215. (0.00000) RY*(22) O 9 s( 0.01%)p99.99( 2.27%)d99.99( 97.72%) 216. (0.00091) RY*( 1) H 10 s( 96.93%)p 0.03( 3.07%) -0.0040 0.9845 0.0015 -0.1090 -0.1364 0.0160 217. (0.00017) RY*( 2) H 10 s( 61.33%)p 0.63( 38.67%) -0.0003 -0.0200 0.7829 -0.0551 -0.1617 -0.5979 218. (0.00017) RY*( 3) H 10 s( 0.39%)p99.99( 99.61%) -0.0015 0.0610 -0.0140 0.9456 -0.3185 -0.0214 219. (0.00007) RY*( 4) H 10 s( 38.42%)p 1.60( 61.58%) 220. (0.00004) RY*( 5) H 10 s( 2.96%)p32.84( 97.04%) 221. (0.00111) RY*( 1) H 11 s( 98.56%)p 0.01( 1.44%) -0.0041 0.9928 0.0030 0.0252 -0.0038 -0.1172 222. (0.00031) RY*( 2) H 11 s( 80.41%)p 0.24( 19.59%) -0.0013 -0.0159 0.8966 0.2582 -0.3567 -0.0453 223. (0.00018) RY*( 3) H 11 s( 5.44%)p17.37( 94.56%) -0.0013 0.0236 0.2321 -0.9654 -0.1167 0.0020 224. (0.00010) RY*( 4) H 11 s( 14.26%)p 6.01( 85.74%) 225. (0.00005) RY*( 5) H 11 s( 1.35%)p72.90( 98.65%) 226. (0.00113) RY*( 1) H 12 s( 98.25%)p 0.02( 1.75%) -0.0041 0.9912 0.0014 0.0241 0.1297 0.0121 227. (0.00030) RY*( 2) H 12 s( 92.22%)p 0.08( 7.78%) -0.0001 -0.0069 0.9603 0.2662 -0.0145 0.0818 228. (0.00016) RY*( 3) H 12 s( 6.53%)p14.31( 93.47%) -0.0005 0.0013 0.2555 -0.9480 0.1530 0.1123 229. (0.00011) RY*( 4) H 12 s( 1.45%)p68.19( 98.55%) 0.0015 0.0441 0.1118 -0.1200 -0.2266 -0.9591 230. (0.00005) RY*( 5) H 12 s( 1.58%)p62.37( 98.42%) 231. (0.00163) RY*( 1) H 13 s( 98.93%)p 0.01( 1.07%) -0.0032 0.9946 0.0021 0.0488 -0.0213 0.0884 232. (0.00029) RY*( 2) H 13 s( 75.98%)p 0.32( 24.02%) -0.0027 -0.0112 0.8716 0.2357 0.4228 0.0766 233. (0.00016) RY*( 3) H 13 s( 0.54%)p99.99( 99.46%) -0.0017 0.0426 0.0601 -0.9193 0.3689 0.1153 234. (0.00008) RY*( 4) H 13 s( 21.64%)p 3.62( 78.36%) 235. (0.00004) RY*( 5) H 13 s( 2.92%)p33.26( 97.08%) 236. (0.00785) RY*( 1) C 14 s( 10.66%)p 7.84( 83.59%)d 0.54( 5.75%) -0.0000 0.0106 0.3224 0.0489 0.0116 0.0217 -0.8444 -0.0170 -0.0348 0.0098 -0.3211 0.0128 -0.0047 0.0044 -0.1321 -0.0096 -0.0033 0.0184 -0.1164 0.0367 -0.1034 -0.0712 0.1004 0.0089 -0.1067 0.0022 0.0704 237. (0.00470) RY*( 2) C 14 s( 0.28%)p99.99( 96.66%)d10.90( 3.06%) 0.0000 -0.0081 0.0354 -0.0322 -0.0213 -0.0102 -0.3688 -0.0578 -0.0215 0.0087 0.8485 -0.0378 -0.0195 0.0119 0.3222 -0.0116 -0.0265 -0.0073 -0.0809 0.0286 -0.0411 0.0822 -0.0572 0.0387 0.0919 0.0365 -0.0141 238. (0.00353) RY*( 3) C 14 s( 12.01%)p 6.78( 81.37%)d 0.55( 6.62%) -0.0000 0.0050 0.1157 0.3265 0.0062 0.0051 0.0545 0.2342 -0.0195 0.0122 -0.2611 0.1392 -0.0320 0.0061 0.8077 0.1186 -0.0160 -0.0101 0.0597 0.1959 -0.1517 -0.0006 -0.0101 0.0240 -0.0200 -0.0010 0.0077 239. (0.00160) RY*( 4) C 14 s( 27.74%)p 1.69( 46.88%)d 0.92( 25.38%) 0.0000 -0.0028 0.5022 -0.1586 -0.0040 -0.0085 0.1344 -0.6279 0.0051 -0.0052 -0.0946 0.0064 0.0386 -0.0023 0.1487 -0.1490 0.0399 -0.1646 0.1613 0.0244 -0.0080 0.1369 -0.0729 -0.2497 0.1891 0.2738 -0.0539 240. (0.00109) RY*( 5) C 14 s( 38.23%)p 0.96( 36.66%)d 0.66( 25.11%) 0.0000 -0.0020 0.6120 -0.0747 -0.0472 -0.0084 0.2792 0.3571 -0.0824 -0.0082 0.1886 0.2033 0.0733 -0.0061 -0.2505 -0.0564 0.0771 0.0844 -0.1317 0.3154 -0.1803 -0.0062 0.0483 0.2204 -0.0199 0.0272 0.2065 241. (0.00109) RY*( 6) C 14 s( 2.12%)p37.28( 78.94%)d 8.95( 18.95%) 0.0000 -0.0018 -0.0140 0.1445 0.0095 0.0009 0.0194 0.2015 -0.0559 0.0002 -0.0582 -0.4677 0.0768 -0.0036 0.0271 -0.7154 0.0687 0.0601 -0.2145 0.1076 -0.1368 0.0412 -0.1183 -0.1733 0.1189 -0.0566 -0.2155 242. (0.00090) RY*( 7) C 14 s( 53.42%)p 0.65( 34.61%)d 0.22( 11.98%) -0.0000 -0.0018 -0.1069 0.7229 -0.0125 0.0074 0.0053 -0.2210 -0.1427 -0.0002 0.0985 0.3930 -0.0424 0.0064 -0.1859 -0.2760 -0.0019 0.0997 0.0396 -0.0374 0.0997 -0.0582 0.0410 0.0187 0.1522 0.1295 0.2271 243. (0.00068) RY*( 8) C 14 s( 4.74%)p 5.97( 28.25%)d14.15( 67.01%) -0.0000 0.0052 0.2163 0.0003 0.0236 -0.0016 0.0350 0.1218 0.1968 0.0011 0.0742 0.0568 -0.1948 -0.0011 0.0815 -0.3641 -0.2045 -0.5034 0.1892 -0.3356 0.2075 -0.2865 0.1428 0.1813 -0.2555 -0.1564 -0.0130 244. (0.00055) RY*( 9) C 14 s( 33.60%)p 1.42( 47.78%)d 0.55( 18.62%) -0.0000 0.0030 0.3407 0.4689 -0.0073 0.0023 0.0838 0.0865 -0.0676 0.0086 0.1216 -0.4523 -0.0555 -0.0070 -0.1576 0.4596 0.0102 -0.1070 0.0259 -0.1355 0.1289 -0.0841 0.0186 -0.2921 0.0642 -0.1543 -0.1358 245. (0.00036) RY*(10) C 14 s( 1.02%)p15.53( 15.89%)d81.25( 83.09%) 0.0000 -0.0035 -0.0490 0.0851 -0.0237 0.0022 -0.0062 -0.1260 -0.1366 0.0003 0.0360 0.3291 0.0575 -0.0001 -0.1022 0.0264 0.0151 -0.3116 -0.2094 0.4183 0.1485 0.1459 -0.0526 -0.0890 -0.2978 -0.2490 -0.5570 246. (0.00031) RY*(11) C 14 s( 2.00%)p 6.71( 13.38%)d42.41( 84.62%) 0.0000 0.0064 0.1070 -0.0803 0.0448 -0.0129 0.1120 -0.2755 0.0543 0.0049 0.0722 0.0912 -0.0877 -0.0070 0.1133 -0.0476 -0.0768 0.5551 -0.1536 -0.0258 -0.0739 -0.5523 0.1094 -0.2022 -0.2096 -0.3044 -0.1180 247. (0.00023) RY*(12) C 14 s( 2.53%)p12.21( 30.83%)d26.39( 66.64%) -0.0000 -0.0019 0.1389 -0.0236 -0.0735 0.0082 -0.0251 0.1932 0.2155 0.0021 -0.0173 0.3988 0.1854 -0.0067 0.0292 -0.0269 0.1687 0.0815 -0.1680 -0.5464 -0.0415 0.3105 -0.2100 -0.2887 0.1323 -0.2952 -0.0525 248. (0.00020) RY*(13) C 14 s( 5.31%)p 2.92( 15.54%)d14.89( 79.15%) 0.0000 -0.0291 0.1071 0.1518 -0.1333 0.0012 0.0690 -0.2444 0.0919 0.0070 -0.0139 -0.2311 -0.0922 0.0026 0.0325 -0.0572 -0.1263 0.2871 0.0369 -0.0706 0.0205 0.5883 0.0859 0.3131 -0.4310 -0.2339 0.1015 249. (0.00016) RY*(14) C 14 s( 1.42%)p25.87( 36.86%)d43.32( 61.72%) 0.0000 -0.0063 -0.0245 0.0906 0.0736 0.0058 0.0403 -0.2448 -0.2521 -0.0087 0.0002 -0.0817 0.3621 -0.0118 0.0086 0.0621 0.3185 -0.1777 0.0417 -0.2480 -0.4571 -0.1963 -0.1201 0.4575 -0.0159 -0.1952 -0.1130 250. (0.00008) RY*(15) C 14 s( 3.17%)p 4.11( 13.01%)d26.47( 83.82%) 251. (0.00005) RY*(16) C 14 s( 0.25%)p99.99( 25.86%)d99.99( 73.90%) 252. (0.00005) RY*(17) C 14 s( 2.16%)p 6.11( 13.21%)d39.14( 84.63%) 253. (0.00003) RY*(18) C 14 s( 2.11%)p20.71( 43.66%)d25.72( 54.23%) 254. (0.00000) RY*(19) C 14 s( 0.26%)p99.99( 98.27%)d 5.80( 1.48%) 255. (0.00001) RY*(20) C 14 s( 5.27%)p 8.04( 42.36%)d 9.94( 52.37%) 256. (0.00001) RY*(21) C 14 s( 90.35%)p 0.02( 1.61%)d 0.09( 8.04%) 257. (0.00001) RY*(22) C 14 s( 1.47%)p10.12( 14.93%)d56.68( 83.59%) 258. (0.00589) RY*( 1) C 15 s( 0.09%)p99.99( 90.40%)d99.99( 9.51%) -0.0000 0.0189 0.0203 -0.0051 -0.0103 -0.0241 0.7463 0.0052 0.0232 0.0066 -0.3785 0.0490 -0.0121 0.0124 -0.4439 0.0538 -0.0087 0.0510 -0.1993 0.0371 -0.1960 0.0572 -0.0603 -0.0281 0.0707 -0.0026 -0.0148 259. (0.00185) RY*( 2) C 15 s( 0.67%)p99.99( 96.47%)d 4.24( 2.86%) -0.0000 -0.0144 0.0790 -0.0166 0.0030 0.0211 0.6156 -0.0312 -0.1284 0.0190 0.5528 -0.0324 -0.0960 0.0147 0.4957 -0.0216 -0.0721 -0.1129 0.0285 -0.0839 0.0286 -0.0244 0.0475 -0.0287 -0.0455 0.0309 0.0221 260. (0.00131) RY*( 3) C 15 s( 0.21%)p99.99( 79.07%)d96.49( 20.71%) 0.0000 0.0007 0.0346 -0.0304 -0.0053 -0.0003 0.0363 0.0237 0.0122 -0.0023 -0.5740 -0.1346 -0.0296 -0.0004 0.5870 0.3085 0.0214 -0.1738 0.1595 0.1033 -0.1613 0.0330 -0.0563 -0.1802 -0.0260 -0.2741 -0.0477 261. (0.00077) RY*( 4) C 15 s( 41.57%)p 0.24( 10.11%)d 1.16( 48.33%) 0.0000 -0.0037 0.6422 0.0506 -0.0263 0.0055 0.0387 -0.1227 -0.0106 -0.0055 -0.1195 -0.0558 0.1574 -0.0016 -0.1608 -0.0589 0.1134 -0.3155 0.2299 -0.3788 0.2093 -0.0628 0.0681 0.2076 -0.2416 -0.1553 0.0970 262. (0.00053) RY*( 5) C 15 s( 0.05%)p99.99( 33.87%)d99.99( 66.08%) -0.0000 -0.0017 -0.0041 0.0207 0.0056 0.0033 -0.0257 0.0710 0.0296 -0.0032 0.2427 -0.3322 0.0793 0.0047 -0.1832 0.3409 -0.0821 0.4300 0.1010 -0.3367 -0.2373 -0.0794 -0.0138 -0.2277 -0.2231 -0.3635 -0.2363 263. (0.00043) RY*( 6) C 15 s( 10.35%)p 3.71( 38.36%)d 4.96( 51.29%) 0.0000 0.0003 0.3002 -0.1134 -0.0232 0.0066 -0.0870 0.2693 -0.2559 -0.0008 0.0614 0.3167 -0.1492 -0.0033 -0.0813 0.2966 -0.1307 -0.1017 0.1294 -0.1840 0.0615 0.1716 -0.3095 -0.2226 0.3787 0.2122 -0.2915 264. (0.00022) RY*( 7) C 15 s( 37.21%)p 0.20( 7.34%)d 1.49( 55.45%) 0.0000 -0.0145 0.6066 0.0627 0.0074 0.0267 -0.0629 0.1726 -0.0190 -0.0032 0.0453 -0.0409 0.0117 -0.0073 0.1651 -0.0671 0.0539 0.4521 -0.2801 0.3979 -0.1621 0.1841 -0.0715 0.2156 -0.0243 -0.0282 0.0159 265. (0.00015) RY*( 8) C 15 s( 5.34%)p 1.15( 6.13%)d16.56( 88.52%) -0.0000 0.0268 0.1947 -0.0776 0.0938 -0.0010 -0.0714 0.0006 -0.0881 0.0069 0.0694 0.0816 0.0598 0.0092 -0.0373 0.1159 0.1359 -0.1498 -0.2001 0.1273 -0.2726 -0.7711 0.2432 -0.1463 0.2390 0.0049 0.0015 266. (0.00011) RY*( 9) C 15 s( 16.08%)p 4.21( 67.74%)d 1.01( 16.18%) 0.0000 0.0035 0.1316 0.3776 -0.0298 -0.0062 -0.0919 -0.1668 -0.2677 -0.0109 -0.0514 -0.3042 -0.3460 -0.0023 -0.0988 -0.3960 -0.4335 -0.1184 0.0142 0.0489 -0.1528 0.0106 0.0003 -0.3131 0.1107 -0.0831 0.0670 267. (0.00006) RY*(10) C 15 s( 1.29%)p43.39( 56.18%)d32.85( 42.53%) 268. (0.00004) RY*(11) C 15 s( 1.00%)p35.51( 35.36%)d63.91( 63.65%) 269. (0.00005) RY*(12) C 15 s( 3.42%)p 6.33( 21.63%)d21.92( 74.95%) 270. (0.00004) RY*(13) C 15 s( 2.40%)p 6.92( 16.59%)d33.80( 81.01%) 271. (0.00001) RY*(14) C 15 s( 2.81%)p25.66( 72.00%)d 8.98( 25.20%) 272. (0.00001) RY*(15) C 15 s( 6.43%)p 8.72( 56.02%)d 5.84( 37.55%) 273. (0.00001) RY*(16) C 15 s( 3.72%)p16.16( 60.12%)d 9.72( 36.16%) 274. (0.00001) RY*(17) C 15 s( 1.56%)p15.71( 24.58%)d47.20( 73.86%) 275. (0.00001) RY*(18) C 15 s( 1.29%)p 5.92( 7.61%)d70.87( 91.10%) 276. (0.00001) RY*(19) C 15 s( 8.42%)p 9.93( 83.58%)d 0.95( 7.99%) 277. (0.00000) RY*(20) C 15 s( 0.06%)p37.78( 2.45%)d99.99( 97.49%) 278. (0.00001) RY*(21) C 15 s( 60.83%)p 0.54( 32.60%)d 0.11( 6.57%) 279. (0.00000) RY*(22) C 15 s( 95.34%)p 0.02( 1.92%)d 0.03( 2.74%) 280. (0.00672) RY*( 1) C 16 s( 0.64%)p99.99( 89.51%)d15.40( 9.85%) -0.0000 0.0225 -0.0468 0.0609 0.0008 0.0090 -0.1067 0.0330 -0.0329 0.0233 -0.6891 0.0461 -0.0259 0.0220 -0.6340 0.0177 -0.0221 -0.0071 0.0408 -0.0247 0.0708 -0.0106 0.1284 0.0971 -0.2230 -0.0549 0.1116 281. (0.00211) RY*( 2) C 16 s( 0.12%)p99.99( 99.79%)d 0.79( 0.09%) -0.0000 0.0021 -0.0079 0.0305 0.0133 -0.0461 -0.9502 0.1666 0.2075 0.0047 0.0389 -0.0065 -0.0183 0.0088 0.1312 -0.0361 -0.0394 -0.0052 -0.0013 -0.0053 0.0009 0.0154 0.0047 0.0096 -0.0189 -0.0069 0.0107 282. (0.00118) RY*( 3) C 16 s( 0.09%)p99.99( 84.51%)d99.99( 15.40%) 0.0000 -0.0006 -0.0113 0.0281 -0.0002 0.0012 -0.0560 -0.0241 0.0062 -0.0105 0.5865 0.1959 0.0434 0.0112 -0.6274 -0.2480 -0.0402 -0.0763 -0.0174 0.1071 0.0250 0.0368 -0.0113 0.1709 -0.0510 0.2937 -0.1273 283. (0.00079) RY*( 4) C 16 s( 56.09%)p 0.07( 3.76%)d 0.72( 40.15%) -0.0000 0.0085 0.7418 -0.1000 0.0232 0.0003 0.0140 0.0454 -0.0437 0.0095 0.0969 -0.0737 -0.0872 0.0075 0.0608 -0.0286 -0.0800 -0.0995 0.0883 -0.1287 0.0739 -0.3683 0.2662 0.2999 -0.2235 -0.0928 0.0818 284. (0.00049) RY*( 5) C 16 s( 2.00%)p16.97( 33.99%)d31.97( 64.01%) 0.0000 -0.0034 0.0980 0.1005 0.0175 -0.0027 -0.0044 -0.4627 0.3365 0.0001 -0.0566 0.0278 -0.0489 0.0039 -0.0046 -0.0233 -0.0745 -0.3015 0.4113 -0.1828 0.5000 0.1324 -0.1636 -0.0584 0.1791 -0.0320 -0.1258 285. (0.00038) RY*( 6) C 16 s( 1.11%)p 3.16( 3.52%)d85.63( 95.37%) 0.0000 -0.0016 0.0308 0.0976 0.0257 -0.0007 -0.0007 -0.0384 0.0563 0.0069 0.0333 -0.1113 0.0737 -0.0055 -0.0706 0.0331 -0.0737 0.4845 0.4703 -0.5259 -0.3825 0.0170 -0.0765 0.0013 0.0148 0.2540 0.0630 286. (0.00013) RY*( 7) C 16 s( 13.45%)p 0.49( 6.65%)d 5.94( 79.90%) -0.0000 0.0204 0.3315 -0.1461 0.0535 0.0073 0.0139 0.1601 0.0925 0.0232 -0.1279 0.0592 -0.0568 0.0188 -0.0648 0.0267 -0.0562 0.0172 0.0637 0.2398 0.0056 -0.0662 0.1145 -0.7031 0.0913 0.4534 -0.1062 287. (0.00011) RY*( 8) C 16 s( 29.06%)p 1.56( 45.45%)d 0.88( 25.49%) -0.0000 -0.0046 0.3093 0.4189 -0.1397 -0.0051 -0.1309 -0.3504 -0.3639 0.0033 -0.0620 -0.2336 -0.2131 0.0080 -0.0846 -0.2357 -0.1243 0.0390 -0.2744 0.0267 -0.2105 0.1548 -0.0952 -0.1229 0.2726 -0.0865 -0.0561 288. (0.00007) RY*( 9) C 16 s( 28.44%)p 0.43( 12.36%)d 2.08( 59.20%) 289. (0.00006) RY*(10) C 16 s( 19.95%)p 3.64( 72.67%)d 0.37( 7.39%) 290. (0.00003) RY*(11) C 16 s( 7.67%)p 2.41( 18.49%)d 9.62( 73.84%) 291. (0.00002) RY*(12) C 16 s( 20.26%)p 3.66( 74.16%)d 0.28( 5.58%) 292. (0.00001) RY*(13) C 16 s( 0.40%)p25.88( 10.38%)d99.99( 89.22%) 293. (0.00001) RY*(14) C 16 s( 6.74%)p 7.01( 47.24%)d 6.83( 46.02%) 294. (0.00001) RY*(15) C 16 s( 4.51%)p 4.12( 18.58%)d17.04( 76.90%) 295. (0.00001) RY*(16) C 16 s( 2.13%)p43.55( 92.79%)d 2.38( 5.08%) 296. (0.00000) RY*(17) C 16 s( 3.22%)p26.88( 86.62%)d 3.15( 10.15%) 297. (0.00001) RY*(18) C 16 s( 8.01%)p 1.10( 8.80%)d10.39( 83.19%) 298. (0.00001) RY*(19) C 16 s( 23.47%)p 2.98( 69.90%)d 0.28( 6.63%) 299. (0.00001) RY*(20) C 16 s( 1.35%)p 5.39( 7.26%)d67.86( 91.39%) 300. (0.00000) RY*(21) C 16 s( 71.08%)p 0.15( 10.57%)d 0.26( 18.35%) 301. (0.00001) RY*(22) C 16 s( 0.34%)p 9.36( 3.16%)d99.99( 96.50%) 302. (0.00626) RY*( 1) C 17 s( 1.10%)p80.72( 89.18%)d 8.80( 9.72%) 0.0000 -0.0213 0.0878 -0.0537 0.0022 -0.0291 0.8727 0.0979 0.0374 -0.0098 0.2892 0.0400 0.0131 -0.0066 0.1806 0.0114 0.0078 0.0365 -0.1568 0.0351 -0.1237 -0.0673 0.1272 0.0199 -0.1564 -0.0091 0.0952 303. (0.00216) RY*( 2) C 17 s( 0.01%)p 1.00( 99.67%)d 0.00( 0.32%) 0.0000 0.0004 0.0072 0.0003 0.0006 0.0176 0.3419 0.0410 -0.0848 -0.0329 -0.6372 -0.0801 0.1575 -0.0314 -0.6347 -0.0720 0.1527 -0.0245 0.0170 -0.0228 0.0151 -0.0177 0.0100 0.0288 -0.0152 -0.0077 0.0067 304. (0.00118) RY*( 3) C 17 s( 0.00%)p 1.00( 84.49%)d 0.18( 15.51%) -0.0000 -0.0000 0.0030 -0.0000 -0.0002 -0.0010 0.0615 -0.0255 0.0032 0.0102 -0.5883 0.2072 -0.0668 -0.0116 0.6198 -0.2402 0.0697 0.2384 -0.0855 -0.2556 0.0851 -0.0287 0.0090 -0.0872 0.0533 -0.0637 0.0547 305. (0.00079) RY*( 4) C 17 s( 48.38%)p 0.05( 2.35%)d 1.02( 49.28%) -0.0000 0.0083 0.6875 -0.1037 0.0182 0.0098 0.0938 0.0086 -0.0950 0.0036 0.0380 0.0189 -0.0378 0.0014 0.0162 -0.0335 -0.0293 -0.2911 0.2320 -0.1976 0.1579 0.0937 -0.0701 -0.3425 0.2821 0.2230 -0.1729 306. (0.00062) RY*( 5) C 17 s( 0.04%)p99.99( 52.07%)d99.99( 47.90%) 0.0000 -0.0001 0.0145 0.0108 0.0066 0.0017 -0.0046 -0.2357 -0.0934 -0.0043 0.0106 0.4330 0.1997 -0.0022 0.0290 0.4359 0.1949 -0.1356 0.3338 -0.1903 0.3271 -0.0868 0.2015 0.1849 -0.3035 -0.0038 0.1775 307. (0.00037) RY*( 6) C 17 s( 0.05%)p26.64( 1.23%)d99.99( 98.72%) 0.0000 0.0002 -0.0089 0.0195 -0.0018 0.0003 -0.0029 -0.0027 0.0089 -0.0047 0.0352 0.0399 -0.0166 0.0052 -0.0467 -0.0782 -0.0275 0.2084 0.1440 -0.1148 -0.1948 0.0471 -0.0010 0.3185 0.3066 0.6482 0.5041 308. (0.00013) RY*( 7) C 17 s( 31.18%)p 0.21( 6.49%)d 2.00( 62.32%) -0.0000 0.0169 0.4888 -0.2597 -0.0721 0.0281 -0.1635 -0.0505 -0.1702 0.0108 -0.0382 -0.0508 -0.0138 0.0068 -0.0130 -0.0358 -0.0071 0.2984 -0.0504 0.3088 -0.0680 -0.5793 0.1587 0.2328 -0.0529 -0.1119 0.0377 309. (0.00011) RY*( 8) C 17 s( 34.62%)p 0.91( 31.57%)d 0.98( 33.81%) 0.0000 -0.0142 0.3667 0.4404 -0.1324 0.0007 -0.1359 0.3864 -0.2774 -0.0021 -0.0711 0.0880 -0.1243 0.0005 -0.0201 0.1959 -0.0632 0.0344 -0.2539 -0.0564 -0.1778 0.3327 0.0136 0.0978 -0.2684 -0.0988 0.1882 310. (0.00006) RY*( 9) C 17 s( 1.73%)p48.27( 83.38%)d 8.62( 14.90%) 311. (0.00004) RY*(10) C 17 s( 10.31%)p 0.75( 7.73%)d 7.95( 81.96%) 312. (0.00001) RY*(11) C 17 s( 17.53%)p 1.81( 31.70%)d 2.90( 50.76%) 313. (0.00002) RY*(12) C 17 s( 0.54%)p47.05( 25.44%)d99.99( 74.02%) 314. (0.00001) RY*(13) C 17 s( 5.67%)p 5.62( 31.85%)d11.02( 62.48%) 315. (0.00001) RY*(14) C 17 s( 6.20%)p13.37( 82.96%)d 1.75( 10.84%) 316. (0.00001) RY*(15) C 17 s( 16.42%)p 1.28( 20.97%)d 3.81( 62.61%) 317. (0.00000) RY*(16) C 17 s( 6.63%)p 1.15( 7.61%)d12.93( 85.76%) 318. (0.00001) RY*(17) C 17 s( 19.46%)p 3.50( 68.05%)d 0.64( 12.49%) 319. (0.00001) RY*(18) C 17 s( 0.70%)p 6.74( 4.74%)d99.99( 94.56%) 320. (0.00000) RY*(19) C 17 s( 10.45%)p 6.09( 63.67%)d 2.48( 25.88%) 321. (0.00000) RY*(20) C 17 s( 3.42%)p27.17( 92.82%)d 1.10( 3.77%) 322. (0.00000) RY*(21) C 17 s( 85.29%)p 0.11( 9.76%)d 0.06( 4.94%) 323. (0.00000) RY*(22) C 17 s( 0.40%)p 6.03( 2.44%)d99.99( 97.16%) 324. (0.00653) RY*( 1) C 18 s( 0.55%)p99.99( 88.81%)d19.45( 10.64%) -0.0000 0.0227 -0.0344 0.0612 0.0053 0.0271 -0.7110 0.0635 -0.0493 -0.0133 0.4142 -0.0077 -0.0012 -0.0137 0.4507 -0.0115 0.0052 0.0892 -0.2166 0.0711 -0.2028 0.0462 -0.0335 0.0039 0.0414 -0.0181 0.0034 325. (0.00213) RY*( 2) C 18 s( 0.16%)p99.99( 99.79%)d 0.26( 0.04%) 0.0000 0.0013 -0.0191 0.0331 0.0135 -0.0283 -0.6192 0.1094 0.1369 -0.0293 -0.5587 0.1124 0.1307 -0.0229 -0.4715 0.0791 0.1054 -0.0021 -0.0061 -0.0098 -0.0043 0.0149 -0.0048 -0.0052 -0.0010 -0.0015 -0.0006 326. (0.00115) RY*( 3) C 18 s( 0.25%)p99.99( 84.80%)d58.89( 14.95%) -0.0000 0.0004 0.0499 0.0047 0.0047 -0.0005 0.0606 0.0471 -0.0096 0.0078 -0.5853 -0.2286 -0.0298 -0.0097 0.6128 0.2630 0.0380 0.2421 -0.0661 -0.2063 0.0320 -0.0159 0.0043 0.0548 -0.0608 0.1626 -0.0975 327. (0.00077) RY*( 4) C 18 s( 56.15%)p 0.08( 4.58%)d 0.70( 39.27%) -0.0000 0.0068 0.7443 -0.0839 0.0220 0.0070 0.0880 -0.0439 -0.0946 -0.0056 -0.0297 0.0615 0.0462 -0.0072 -0.1060 0.0816 0.0486 0.3051 -0.2208 0.3658 -0.2548 -0.0693 0.0418 -0.1620 0.1296 0.0342 -0.0372 328. (0.00047) RY*( 5) C 18 s( 1.66%)p20.85( 34.60%)d38.41( 63.74%) -0.0000 -0.0035 0.0809 0.0976 0.0225 -0.0005 -0.0337 -0.3358 0.2134 -0.0031 0.0059 -0.2301 0.2126 -0.0026 0.0472 -0.2218 0.1923 -0.0642 0.1356 -0.0577 0.1296 0.2606 -0.3788 -0.1897 0.5112 0.1630 -0.2441 329. (0.00039) RY*( 6) C 18 s( 0.24%)p27.07( 6.52%)d99.99( 93.23%) -0.0000 -0.0021 0.0281 0.0395 0.0076 0.0007 -0.0078 -0.0550 0.0134 -0.0061 0.1033 -0.0506 0.1366 0.0062 -0.0893 0.0990 -0.1107 0.2884 0.1988 -0.4229 -0.2279 -0.0587 -0.0862 -0.3349 -0.2281 -0.5074 -0.3825 330. (0.00013) RY*( 7) C 18 s( 11.01%)p 0.77( 8.46%)d 7.31( 80.53%) -0.0000 0.0206 0.2610 -0.1856 0.0842 0.0242 -0.0491 0.1852 0.0729 -0.0072 0.0463 0.0750 0.0533 -0.0137 0.1157 0.0953 0.0933 -0.6116 0.1041 -0.3026 -0.1322 -0.4769 0.1002 -0.1416 0.1447 0.1379 -0.1176 331. (0.00011) RY*( 8) C 18 s( 25.23%)p 1.43( 36.06%)d 1.53( 38.71%) -0.0000 -0.0045 0.4273 0.2243 -0.1393 0.0042 -0.1939 -0.3977 -0.3795 -0.0103 0.0756 -0.0883 0.0246 -0.0079 -0.0382 0.0645 0.0303 -0.1364 0.1327 -0.2847 0.3676 0.0725 0.1170 0.2005 -0.2249 -0.0130 0.1576 332. (0.00008) RY*( 9) C 18 s( 4.71%)p11.97( 56.32%)d 8.28( 38.97%) 333. (0.00005) RY*(10) C 18 s( 10.37%)p 3.41( 35.36%)d 5.23( 54.26%) 334. (0.00005) RY*(11) C 18 s( 32.36%)p 0.66( 21.34%)d 1.43( 46.30%) 335. (0.00003) RY*(12) C 18 s( 5.50%)p 6.53( 35.90%)d10.66( 58.61%) 336. (0.00000) RY*(13) C 18 s( 83.40%)p 0.03( 2.51%)d 0.17( 14.10%) 337. (0.00001) RY*(14) C 18 s( 9.06%)p 2.99( 27.09%)d 7.05( 63.85%) 338. (0.00001) RY*(15) C 18 s( 3.49%)p23.54( 82.05%)d 4.15( 14.46%) 339. (0.00001) RY*(16) C 18 s( 2.86%)p24.86( 71.20%)d 9.06( 25.94%) 340. (0.00001) RY*(17) C 18 s( 1.39%)p20.75( 28.77%)d50.36( 69.84%) 341. (0.00000) RY*(18) C 18 s( 15.85%)p 0.34( 5.46%)d 4.96( 78.68%) 342. (0.00001) RY*(19) C 18 s( 0.14%)p99.99( 28.30%)d99.99( 71.56%) 343. (0.00001) RY*(20) C 18 s( 34.15%)p 1.25( 42.62%)d 0.68( 23.24%) 344. (0.00001) RY*(21) C 18 s( 1.26%)p75.08( 94.29%)d 3.55( 4.46%) 345. (0.00000) RY*(22) C 18 s( 0.36%)p14.65( 5.31%)d99.99( 94.32%) 346. (0.00651) RY*( 1) C 19 s( 0.04%)p99.99( 92.18%)d99.99( 7.78%) -0.0000 0.0172 0.0005 -0.0014 -0.0084 -0.0074 0.2876 0.0461 0.0028 -0.0200 0.6441 -0.0438 0.0108 -0.0178 0.6470 -0.0205 0.0147 -0.0300 0.0708 -0.0206 0.0713 0.0018 0.1105 0.0628 -0.2028 -0.0206 0.0931 347. (0.00254) RY*( 2) C 19 s( 0.11%)p99.99( 94.75%)d47.60( 5.14%) 0.0000 0.0151 0.0241 0.0134 -0.0095 -0.0305 -0.9257 0.0304 0.0886 -0.0018 0.2652 0.0167 0.0175 0.0025 0.0812 -0.0583 0.0024 0.0096 0.0551 -0.0754 0.1098 -0.0007 0.0138 0.0944 -0.0612 -0.1233 0.0496 348. (0.00114) RY*( 3) C 19 s( 0.38%)p99.99( 81.04%)d48.81( 18.58%) -0.0000 -0.0029 0.0600 -0.0089 -0.0107 0.0060 0.1378 -0.0763 -0.0917 -0.0067 0.5576 0.2112 0.0345 0.0070 -0.5904 -0.2656 -0.0350 -0.1204 -0.1440 0.0678 0.1642 0.0251 0.0239 -0.1959 0.0678 -0.2683 0.0537 349. (0.00081) RY*( 4) C 19 s( 57.52%)p 0.09( 4.94%)d 0.65( 37.54%) 0.0000 -0.0063 0.7562 0.0519 -0.0249 0.0056 -0.0559 -0.0814 -0.0019 0.0082 0.0682 -0.0077 -0.0910 0.0084 0.1441 0.0215 -0.0727 0.1877 -0.1066 0.1417 -0.1533 0.3080 -0.2050 -0.2991 0.1887 0.1371 -0.0668 350. (0.00051) RY*( 5) C 19 s( 3.34%)p11.21( 37.43%)d17.74( 59.23%) 0.0000 -0.0027 0.1816 -0.0200 -0.0021 0.0030 0.0431 0.3128 -0.3401 0.0107 0.0919 -0.2485 0.0583 -0.0025 -0.2003 0.2074 0.0457 0.0318 0.5044 -0.5626 0.0704 0.0214 -0.0383 -0.1090 0.0239 0.0269 0.0191 351. (0.00046) RY*( 6) C 19 s( 2.21%)p18.50( 40.86%)d25.77( 56.93%) -0.0000 -0.0033 -0.1010 0.1033 0.0345 -0.0015 0.0286 -0.3405 0.2440 0.0034 0.2187 -0.1310 0.0661 -0.0061 -0.1902 0.3529 -0.0464 0.4674 -0.0600 -0.1880 -0.5026 -0.0751 0.0280 0.0594 -0.0858 -0.1360 0.1532 352. (0.00030) RY*( 7) C 19 s( 27.02%)p 0.35( 9.36%)d 2.35( 63.62%) 0.0000 -0.0064 0.5148 0.0642 0.0320 0.0201 0.0734 0.0534 -0.1765 0.0116 -0.1455 0.1343 -0.0743 0.0127 -0.0743 0.0472 -0.0326 0.1222 -0.0256 0.1037 0.1117 -0.3098 0.1957 0.5414 -0.2684 -0.2855 0.1283 353. (0.00019) RY*( 8) C 19 s( 4.21%)p 9.95( 41.93%)d12.78( 53.85%) 0.0000 -0.0190 0.0080 0.2040 -0.0102 -0.0125 0.0078 -0.4551 -0.2382 0.0074 -0.0446 0.1739 0.1086 0.0110 0.0881 0.2003 0.2515 -0.4021 -0.1054 -0.2713 0.0028 0.3889 -0.1854 0.2803 0.0630 -0.1550 0.0010 354. (0.00011) RY*( 9) C 19 s( 1.67%)p24.85( 41.40%)d34.18( 56.94%) 0.0000 0.0247 0.0229 0.1242 0.0104 -0.0097 -0.1267 -0.3288 -0.4677 -0.0093 0.0156 0.0756 0.1267 -0.0061 0.0608 0.0685 0.2009 0.0169 -0.1421 0.0083 -0.0017 -0.4453 0.3282 -0.3375 -0.0494 0.3544 -0.0294 355. (0.00007) RY*(10) C 19 s( 3.18%)p 5.62( 17.90%)d24.80( 78.92%) 356. (0.00005) RY*(11) C 19 s( 7.67%)p 7.10( 54.49%)d 4.93( 37.83%) 357. (0.00005) RY*(12) C 19 s( 7.57%)p 2.28( 17.25%)d 9.94( 75.19%) 358. (0.00003) RY*(13) C 19 s( 3.41%)p 9.18( 31.28%)d19.16( 65.31%) 359. (0.00002) RY*(14) C 19 s( 6.46%)p 7.89( 50.92%)d 6.60( 42.63%) 360. (0.00001) RY*(15) C 19 s( 11.19%)p 7.57( 84.74%)d 0.36( 4.07%) 361. (0.00002) RY*(16) C 19 s( 0.55%)p99.99( 64.49%)d63.93( 34.96%) 362. (0.00000) RY*(17) C 19 s( 66.61%)p 0.31( 20.91%)d 0.19( 12.48%) 363. (0.00000) RY*(18) C 19 s( 0.09%)p99.99( 9.63%)d99.99( 90.28%) 364. (0.00001) RY*(19) C 19 s( 19.37%)p 3.89( 75.28%)d 0.28( 5.35%) 365. (0.00001) RY*(20) C 19 s( 2.62%)p 2.32( 6.09%)d34.79( 91.28%) 366. (0.00000) RY*(21) C 19 s( 74.84%)p 0.29( 21.81%)d 0.04( 3.34%) 367. (0.00000) RY*(22) C 19 s( 0.08%)p18.14( 1.46%)d99.99( 98.46%) 368. (0.00065) RY*( 1) H 20 s( 98.91%)p 0.01( 1.09%) -0.0023 0.9945 0.0083 -0.0881 0.0282 -0.0486 369. (0.00021) RY*( 2) H 20 s( 18.00%)p 4.56( 82.00%) 0.0009 -0.0686 0.4186 -0.1973 0.6540 -0.5944 370. (0.00016) RY*( 3) H 20 s( 64.82%)p 0.54( 35.18%) 0.0045 0.0027 0.8051 -0.2217 -0.0884 0.5430 371. (0.00005) RY*( 4) H 20 s( 8.37%)p10.95( 91.63%) 372. (0.00005) RY*( 5) H 20 s( 9.94%)p 9.06( 90.06%) 373. (0.00054) RY*( 1) H 21 s( 99.36%)p 0.01( 0.64%) 0.0022 0.9968 0.0036 -0.0773 0.0211 -0.0018 374. (0.00021) RY*( 2) H 21 s( 5.35%)p17.70( 94.65%) 0.0007 -0.0242 0.2300 -0.1015 0.6751 -0.6932 375. (0.00016) RY*( 3) H 21 s( 88.74%)p 0.13( 11.26%) 0.0040 -0.0123 0.9419 -0.1288 -0.0234 0.3090 376. (0.00005) RY*( 4) H 21 s( 3.66%)p26.36( 96.34%) 377. (0.00005) RY*( 5) H 21 s( 2.94%)p32.99( 97.06%) 378. (0.00044) RY*( 1) H 22 s( 98.70%)p 0.01( 1.30%) -0.0029 0.9934 -0.0117 0.1056 0.0274 0.0330 379. (0.00022) RY*( 2) H 22 s( 0.79%)p99.99( 99.21%) 0.0003 0.0164 0.0873 -0.0888 0.6681 -0.7334 380. (0.00017) RY*( 3) H 22 s( 92.95%)p 0.08( 7.05%) 0.0042 0.0387 0.9633 -0.2244 -0.1413 0.0140 381. (0.00005) RY*( 4) H 22 s( 1.01%)p98.37( 98.99%) 382. (0.00004) RY*( 5) H 22 s( 6.60%)p14.16( 93.40%) 383. (0.00053) RY*( 1) H 23 s( 99.12%)p 0.01( 0.88%) 0.0024 0.9956 0.0046 -0.0530 -0.0318 -0.0707 384. (0.00021) RY*( 2) H 23 s( 1.92%)p51.08( 98.08%) 0.0003 -0.0362 0.1337 -0.0714 0.6525 -0.7416 385. (0.00016) RY*( 3) H 23 s( 92.88%)p 0.08( 7.12%) 0.0039 -0.0168 0.9636 -0.0020 -0.2612 -0.0550 386. (0.00006) RY*( 4) H 23 s( 0.20%)p99.99( 99.80%) 387. (0.00004) RY*( 5) H 23 s( 5.93%)p15.87( 94.07%) 388. (0.00054) RY*( 1) H 24 s( 99.51%)p 0.00( 0.49%) -0.0023 0.9976 0.0007 -0.0682 -0.0147 0.0040 389. (0.00022) RY*( 2) H 24 s( 5.00%)p18.99( 95.00%) 0.0001 0.0071 0.2236 -0.0735 0.6311 -0.7391 390. (0.00015) RY*( 3) H 24 s( 83.11%)p 0.20( 16.89%) 0.0046 -0.0026 0.9116 0.0528 -0.4012 -0.0720 391. (0.00005) RY*( 4) H 24 s( 11.82%)p 7.46( 88.18%) 392. (0.00005) RY*( 5) H 24 s( 0.59%)p99.99( 99.41%) 393. (0.00832) RY*( 1) C 25 s( 7.92%)p10.95( 86.75%)d 0.67( 5.32%) 0.0000 -0.0106 0.2507 -0.1275 0.0025 0.0041 -0.0797 -0.0153 -0.0015 0.0216 -0.8599 -0.1148 -0.0359 -0.0051 0.3233 -0.0367 0.0256 0.0147 0.0036 0.0243 -0.0461 -0.0153 -0.0961 -0.0460 -0.0724 0.0665 -0.1704 394. (0.00492) RY*( 2) C 25 s( 6.39%)p14.11( 90.10%)d 0.55( 3.51%) -0.0000 0.0083 0.2473 0.0500 0.0108 0.0025 0.0861 -0.0354 -0.0113 -0.0098 0.3895 -0.1179 -0.0062 0.0222 0.8508 -0.0121 -0.0441 0.0033 -0.0002 -0.0071 0.0298 -0.0554 0.1614 -0.0169 -0.0123 0.0145 -0.0666 395. (0.00324) RY*( 3) C 25 s( 0.30%)p99.99( 96.57%)d10.39( 3.13%) -0.0000 -0.0003 -0.0260 0.0451 0.0174 -0.0055 0.9723 -0.0559 0.0017 -0.0009 -0.1207 -0.0063 -0.0267 0.0031 -0.0414 0.0102 0.0065 0.0735 0.1361 0.0446 -0.0319 -0.0174 0.0109 0.0507 0.0340 -0.0123 0.0043 396. (0.00207) RY*( 4) C 25 s( 50.23%)p 0.91( 45.64%)d 0.08( 4.14%) -0.0000 0.0019 0.7040 0.0799 -0.0165 -0.0002 0.0028 -0.0901 0.0142 -0.0183 0.0929 -0.5001 0.0759 -0.0042 -0.3316 0.2671 0.0434 -0.0100 0.0084 -0.0145 0.0050 -0.0730 0.0760 -0.1012 0.0717 -0.0979 0.0700 397. (0.00130) RY*( 5) C 25 s( 38.09%)p 0.87( 33.13%)d 0.76( 28.78%) -0.0000 -0.0012 0.4790 -0.3888 0.0161 -0.0041 0.0435 0.0844 0.0018 -0.0101 0.2003 0.3607 -0.0363 -0.0060 -0.1528 -0.3352 0.1223 0.0236 0.0814 0.1020 0.0124 0.1701 -0.1068 0.2189 -0.1736 0.2294 -0.3146 398. (0.00111) RY*( 6) C 25 s( 21.43%)p 3.17( 67.85%)d 0.50( 10.72%) -0.0000 0.0022 0.1033 0.4503 0.0308 -0.0056 -0.0001 0.8091 0.0017 -0.0062 -0.0428 0.0522 0.0140 0.0055 0.0169 0.1365 -0.0011 0.1381 0.0545 0.0167 0.1504 -0.0376 -0.1145 0.1996 -0.0023 0.0607 -0.0649 399. (0.00096) RY*( 7) C 25 s( 53.75%)p 0.47( 25.30%)d 0.39( 20.94%) -0.0000 0.0002 0.1477 0.7181 -0.0015 0.0046 -0.0370 -0.4001 0.0254 -0.0069 -0.0415 0.2498 0.1427 0.0009 -0.0114 -0.0790 0.0080 -0.1507 -0.0274 -0.0340 -0.2640 0.1752 -0.1019 0.1262 -0.2045 0.1059 -0.0713 400. (0.00075) RY*( 8) C 25 s( 1.69%)p42.97( 72.59%)d15.22( 25.72%) 0.0000 -0.0020 0.0458 0.1210 0.0120 0.0002 0.0076 0.2021 0.0082 0.0009 -0.0326 -0.1869 0.0878 -0.0059 -0.0575 -0.7983 -0.0245 0.0586 0.0156 -0.1838 -0.1805 0.0127 0.2016 -0.1733 0.0293 -0.3219 0.1086 401. (0.00055) RY*( 9) C 25 s( 2.85%)p 5.25( 14.97%)d28.80( 82.17%) 0.0000 -0.0056 0.1679 0.0131 0.0112 -0.0017 0.0106 -0.0606 -0.0779 -0.0018 0.0267 0.1900 -0.0663 0.0029 0.0841 -0.0123 -0.3024 0.2335 -0.0914 0.2123 0.1512 0.3536 -0.5320 -0.2341 0.2087 -0.3737 0.2118 402. (0.00043) RY*(10) C 25 s( 1.71%)p11.53( 19.75%)d45.84( 78.53%) 0.0000 -0.0009 0.0554 0.1150 0.0291 -0.0042 -0.0588 -0.1805 0.0143 0.0040 -0.0917 0.2667 0.1992 -0.0060 -0.0127 -0.0783 0.1890 -0.0568 0.1699 0.3115 0.5251 -0.3640 0.2102 0.1053 0.0926 -0.4142 -0.1119 403. (0.00032) RY*(11) C 25 s( 0.65%)p15.17( 9.81%)d99.99( 89.54%) 0.0000 0.0003 0.0686 -0.0364 0.0211 -0.0081 -0.0269 -0.1355 0.1151 0.0017 -0.0329 0.1964 0.0313 -0.0022 0.0029 0.1133 0.1107 0.7635 -0.2724 -0.3477 -0.0680 -0.1446 0.1371 0.1958 -0.1108 -0.1210 0.0884 404. (0.00024) RY*(12) C 25 s( 6.95%)p 4.55( 31.67%)d 8.83( 61.38%) 0.0000 -0.0004 0.2024 -0.1554 0.0664 0.0080 0.0979 0.1911 -0.0123 0.0018 -0.0557 0.4598 0.0984 -0.0021 0.0416 0.2093 -0.0251 -0.4731 -0.1656 -0.4136 -0.1380 -0.1382 0.0493 -0.1587 -0.0743 -0.2653 0.2232 405. (0.00016) RY*(13) C 25 s( 2.74%)p 8.31( 22.76%)d27.19( 74.50%) -0.0000 0.0248 -0.0546 -0.0762 0.1341 -0.0003 0.0210 -0.1110 -0.0480 0.0109 0.0256 -0.2925 0.0434 0.0061 -0.0009 -0.1222 -0.3307 -0.1749 -0.0488 -0.3251 0.2575 -0.1536 -0.3714 0.5552 -0.2189 -0.1489 -0.0111 406. (0.00010) RY*(14) C 25 s( 1.37%)p18.00( 24.71%)d53.85( 73.92%) -0.0000 0.0051 -0.0646 0.0973 0.0071 0.0020 0.0939 -0.0075 -0.0489 -0.0031 -0.0099 -0.1196 -0.2489 -0.0080 -0.0159 -0.0059 0.3989 -0.1310 -0.4620 -0.2140 0.4269 0.4339 0.0918 -0.0994 -0.0785 -0.1085 -0.2367 407. (0.00011) RY*(15) C 25 s( 1.65%)p14.42( 23.76%)d45.28( 74.60%) 0.0000 -0.0169 0.0870 0.0544 -0.0753 0.0005 0.0636 -0.0565 -0.0406 -0.0087 -0.0649 0.0989 0.2942 0.0106 -0.0480 -0.1826 -0.3038 0.0236 -0.2605 -0.1407 0.4389 -0.1090 0.0904 -0.2079 0.1935 0.5767 0.1783 408. (0.00009) RY*(16) C 25 s( 2.26%)p 4.50( 10.15%)d38.84( 87.60%) 409. (0.00006) RY*(17) C 25 s( 4.01%)p12.18( 48.80%)d11.78( 47.19%) 410. (0.00004) RY*(18) C 25 s( 0.37%)p 9.38( 3.45%)d99.99( 96.18%) 411. (0.00003) RY*(19) C 25 s( 32.33%)p 1.65( 53.21%)d 0.45( 14.45%) 412. (0.00002) RY*(20) C 25 s( 60.90%)p 0.34( 20.75%)d 0.30( 18.35%) 413. (0.00001) RY*(21) C 25 s( 1.14%)p84.83( 96.79%)d 1.81( 2.07%) 414. (0.00001) RY*(22) C 25 s( 1.35%)p 1.19( 1.61%)d71.63( 97.04%) 415. (0.00655) RY*( 1) C 26 s( 0.05%)p99.99( 91.79%)d99.99( 8.16%) -0.0000 0.0188 0.0043 0.0082 -0.0037 -0.0033 0.0783 -0.0061 0.0052 0.0065 -0.3624 -0.0267 0.0053 -0.0260 0.8823 -0.0163 0.0161 0.0288 -0.0638 -0.0002 0.0162 0.0414 -0.1216 -0.0561 0.1249 -0.0415 0.1987 416. (0.00257) RY*( 2) C 26 s( 0.09%)p99.99( 95.65%)d47.91( 4.26%) -0.0000 -0.0151 0.0242 -0.0026 0.0083 -0.0066 -0.1899 0.0155 0.0175 -0.0343 -0.8978 0.1050 0.0986 0.0029 -0.2988 0.0497 -0.0135 -0.0409 0.0263 -0.0178 0.0245 -0.0670 0.1487 0.0721 -0.0354 0.0669 -0.0430 417. (0.00128) RY*( 3) C 26 s( 0.29%)p99.99( 80.78%)d66.23( 18.93%) -0.0000 0.0012 0.0450 0.0280 0.0069 -0.0022 -0.8005 -0.3314 -0.0238 -0.0005 0.1489 0.0963 0.0096 0.0016 0.1299 0.0904 -0.0093 -0.0588 -0.2001 -0.3516 0.0960 0.0339 0.0271 -0.0643 -0.0536 0.0636 -0.0061 418. (0.00078) RY*( 4) C 26 s( 52.69%)p 0.12( 6.39%)d 0.78( 40.91%) 0.0000 -0.0040 0.7237 0.0542 -0.0155 0.0027 0.0523 0.0297 -0.0323 -0.0042 0.0706 0.0321 -0.0371 0.0079 0.1725 -0.0216 -0.1469 -0.0536 0.0870 0.0490 -0.0232 -0.3261 0.2136 0.1468 -0.0724 0.3920 -0.2515 419. (0.00049) RY*( 5) C 26 s( 0.32%)p99.99( 37.22%)d99.99( 62.47%) -0.0000 0.0013 0.0459 -0.0302 -0.0120 0.0053 -0.3617 0.4079 -0.1235 -0.0039 0.0298 -0.1795 0.1072 0.0001 0.0148 -0.1122 0.0470 0.6138 0.3737 0.0002 0.0394 -0.0415 -0.1760 0.2374 0.1256 -0.0407 0.0153 420. (0.00040) RY*( 6) C 26 s( 10.81%)p 3.66( 39.59%)d 4.59( 49.60%) -0.0000 0.0035 0.3203 -0.0615 -0.0414 -0.0011 0.0229 -0.1475 0.1125 -0.0079 -0.0481 -0.3305 0.4775 0.0044 -0.1015 -0.1001 0.0314 -0.1650 -0.1505 0.0187 -0.0980 0.2876 -0.5548 0.1629 -0.1372 0.0187 -0.0057 421. (0.00028) RY*( 7) C 26 s( 21.96%)p 0.31( 6.83%)d 3.24( 71.20%) -0.0000 0.0024 0.4663 -0.0391 0.0258 -0.0006 0.0353 -0.0374 -0.0197 -0.0179 -0.0221 -0.0746 -0.0765 0.0126 -0.1541 -0.0164 -0.1700 0.0397 -0.0403 -0.1458 0.0979 -0.1974 0.0467 -0.2090 0.0897 -0.6381 0.4219 422. (0.00018) RY*( 8) C 26 s( 10.67%)p 1.69( 18.00%)d 6.68( 71.33%) 0.0000 -0.0269 0.2537 0.2039 0.0067 0.0040 -0.0131 0.1026 0.0460 0.0003 -0.0018 0.2312 0.1881 0.0208 -0.0555 0.2248 0.1558 0.2768 -0.0658 0.1869 -0.0842 0.3457 0.0116 -0.6367 0.1994 0.0913 -0.1314 423. (0.00009) RY*( 9) C 26 s( 7.90%)p 5.47( 43.25%)d 6.18( 48.85%) 424. (0.00004) RY*(10) C 26 s( 6.09%)p 6.67( 40.63%)d 8.75( 53.29%) 425. (0.00004) RY*(11) C 26 s( 1.22%)p21.85( 26.58%)d59.36( 72.20%) 426. (0.00004) RY*(12) C 26 s( 0.57%)p99.99( 69.59%)d51.98( 29.84%) 427. (0.00002) RY*(13) C 26 s( 0.48%)p79.58( 38.32%)d99.99( 61.20%) 428. (0.00002) RY*(14) C 26 s( 0.51%)p50.76( 25.76%)d99.99( 73.73%) 429. (0.00000) RY*(15) C 26 s( 96.53%)p 0.02( 1.46%)d 0.02( 2.00%) 430. (0.00001) RY*(16) C 26 s( 6.72%)p 6.79( 45.64%)d 7.08( 47.63%) 431. (0.00001) RY*(17) C 26 s( 0.05%)p99.99( 63.42%)d99.99( 36.53%) 432. (0.00001) RY*(18) C 26 s( 1.36%)p30.15( 40.98%)d42.42( 57.66%) 433. (0.00001) RY*(19) C 26 s( 4.74%)p18.64( 88.39%)d 1.45( 6.87%) 434. (0.00001) RY*(20) C 26 s( 0.05%)p99.99( 17.68%)d99.99( 82.27%) 435. (0.00000) RY*(21) C 26 s( 76.73%)p 0.28( 21.32%)d 0.03( 1.95%) 436. (0.00000) RY*(22) C 26 s( 0.31%)p 2.92( 0.89%)d99.99( 98.80%) 437. (0.00645) RY*( 1) C 27 s( 0.52%)p99.99( 89.09%)d19.80( 10.39%) 0.0000 -0.0229 0.0567 -0.0387 0.0032 0.0064 -0.2014 0.0241 -0.0083 0.0249 -0.6671 0.0688 -0.0416 0.0195 -0.6298 0.0168 -0.0109 0.0022 -0.0413 0.0035 -0.0400 0.1015 -0.2938 0.0472 -0.0211 -0.0229 0.0266 438. (0.00213) RY*( 2) C 27 s( 0.24%)p99.99( 99.70%)d 0.24( 0.06%) -0.0000 0.0017 0.0045 0.0441 0.0218 -0.0009 0.0112 0.0028 0.0040 0.0306 0.6541 -0.0883 -0.1481 -0.0358 -0.7049 0.1113 0.1663 0.0029 0.0047 0.0062 -0.0030 -0.0004 0.0101 -0.0099 0.0020 0.0151 -0.0081 439. (0.00116) RY*( 3) C 27 s( 0.07%)p99.99( 84.02%)d99.99( 15.91%) 0.0000 -0.0003 0.0014 0.0254 0.0036 0.0148 -0.8354 -0.3125 -0.0640 -0.0018 0.1359 0.0597 0.0045 -0.0026 0.1176 0.0665 0.0105 -0.2835 0.0785 -0.1839 0.1055 0.0729 -0.0326 -0.1252 0.0422 0.0537 -0.0306 440. (0.00076) RY*( 4) C 27 s( 55.69%)p 0.05( 2.73%)d 0.75( 41.58%) -0.0000 0.0089 0.7390 -0.1032 0.0087 -0.0036 -0.0351 0.0233 0.0189 -0.0064 -0.0823 0.0024 0.0746 -0.0094 -0.0680 0.0251 0.0862 -0.1053 0.0943 -0.1219 0.0653 -0.4661 0.3479 0.1606 -0.1118 0.0003 -0.0120 441. (0.00048) RY*( 5) C 27 s( 1.27%)p28.01( 35.52%)d49.84( 63.21%) -0.0000 -0.0036 0.0662 0.0867 0.0276 -0.0000 0.0294 -0.0237 0.0131 0.0004 0.0228 0.3567 -0.2148 -0.0034 0.0525 -0.3260 0.2657 -0.0325 0.0754 0.1086 -0.1316 0.0733 -0.1142 0.0723 -0.2958 0.3202 -0.6186 442. (0.00041) RY*( 6) C 27 s( 0.40%)p16.85( 6.73%)d99.99( 92.87%) 0.0000 -0.0009 -0.0149 0.0601 0.0123 -0.0086 -0.1155 0.1976 -0.1079 0.0017 0.0205 -0.0205 0.0131 0.0019 0.0228 -0.0369 0.0165 0.4823 0.3855 -0.5590 -0.4342 0.0242 -0.0074 0.0531 0.0590 0.1756 0.0938 443. (0.00014) RY*( 7) C 27 s( 15.52%)p 0.49( 7.65%)d 4.95( 76.83%) -0.0000 0.0190 0.3668 -0.1312 0.0559 -0.0068 0.0294 -0.0380 -0.0049 -0.0232 0.0760 -0.1432 -0.0545 -0.0182 0.1293 0.0959 0.1344 0.0126 0.0315 -0.0288 0.0152 0.7206 -0.0742 0.3880 -0.1425 -0.2593 0.0566 444. (0.00009) RY*( 8) C 27 s( 23.19%)p 1.71( 39.75%)d 1.60( 37.06%) 445. (0.00007) RY*( 9) C 27 s( 3.86%)p17.80( 68.69%)d 7.12( 27.46%) 446. (0.00004) RY*(10) C 27 s( 15.35%)p 0.89( 13.59%)d 4.63( 71.06%) 447. (0.00005) RY*(11) C 27 s( 2.28%)p39.33( 89.76%)d 3.49( 7.96%) 448. (0.00002) RY*(12) C 27 s( 3.46%)p 5.69( 19.72%)d22.17( 76.82%) 449. (0.00002) RY*(13) C 27 s( 1.67%)p11.73( 19.54%)d47.30( 78.79%) 450. (0.00000) RY*(14) C 27 s( 0.15%)p99.99( 65.35%)d99.99( 34.50%) 451. (0.00001) RY*(15) C 27 s( 4.05%)p19.22( 77.86%)d 4.47( 18.09%) 452. (0.00000) RY*(16) C 27 s( 0.02%)p99.99( 3.00%)d99.99( 96.97%) 453. (0.00000) RY*(17) C 27 s( 91.60%)p 0.04( 3.36%)d 0.06( 5.04%) 454. (0.00000) RY*(18) C 27 s( 0.59%)p99.99( 92.36%)d12.03( 7.05%) 455. (0.00000) RY*(19) C 27 s( 0.05%)p99.92( 5.01%)d99.99( 94.94%) 456. (0.00000) RY*(20) C 27 s( 1.22%)p 6.61( 8.08%)d74.20( 90.70%) 457. (0.00001) RY*(21) C 27 s( 7.13%)p 8.94( 63.71%)d 4.09( 29.16%) 458. (0.00001) RY*(22) C 27 s( 71.81%)p 0.07( 4.93%)d 0.32( 23.26%) 459. (0.00628) RY*( 1) C 28 s( 1.04%)p85.98( 89.25%)d 9.35( 9.71%) 0.0000 -0.0215 0.0762 -0.0641 -0.0013 0.0030 -0.0975 -0.0113 -0.0050 0.0298 -0.8873 -0.0955 -0.0397 -0.0099 0.2868 0.0386 0.0092 -0.0069 -0.0090 -0.0293 0.0686 -0.0419 0.1682 -0.0002 0.1120 -0.0761 0.2075 460. (0.00218) RY*( 2) C 28 s( 0.02%)p99.99( 99.59%)d24.64( 0.39%) 0.0000 0.0003 0.0117 -0.0047 -0.0005 0.0101 0.1766 0.0337 -0.0468 0.0138 0.2744 0.0358 -0.0637 0.0461 0.9038 0.1144 -0.2202 -0.0160 0.0090 -0.0012 0.0013 -0.0406 0.0230 0.0137 -0.0088 0.0284 -0.0177 461. (0.00127) RY*( 3) C 28 s( 0.11%)p99.99( 84.78%)d99.99( 15.12%) 0.0000 -0.0000 0.0322 -0.0000 0.0037 -0.0153 0.8360 -0.3175 0.0926 0.0020 -0.1307 0.0511 -0.0116 0.0031 -0.1193 0.0705 -0.0121 0.3173 -0.1329 -0.1451 0.0029 -0.0138 0.0037 0.0863 -0.0470 0.0440 -0.0000 462. (0.00082) RY*( 4) C 28 s( 49.49%)p 0.05( 2.72%)d 0.97( 47.79%) -0.0000 0.0083 0.6968 -0.0939 0.0209 -0.0013 -0.0464 -0.0020 0.0095 -0.0107 -0.1028 -0.0178 0.1085 0.0032 0.0276 0.0017 -0.0375 -0.0708 0.0537 0.0814 -0.0623 0.3035 -0.2421 0.3205 -0.2683 0.2867 -0.2278 463. (0.00060) RY*( 5) C 28 s( 0.17%)p99.99( 48.50%)d99.99( 51.33%) -0.0000 -0.0004 0.0100 0.0394 0.0065 -0.0019 -0.0088 0.1208 0.0619 -0.0011 0.0193 0.1490 0.0894 -0.0036 0.0339 0.5892 0.2960 0.0738 -0.1187 0.0718 0.0241 0.2458 -0.5115 -0.0677 0.1770 -0.1755 0.3151 464. (0.00037) RY*( 6) C 28 s( 0.19%)p16.57( 3.19%)d99.99( 96.62%) 0.0000 -0.0004 0.0059 0.0433 0.0038 0.0068 -0.0954 -0.1347 -0.0039 -0.0012 0.0242 -0.0129 0.0170 -0.0010 0.0226 0.0484 0.0268 -0.2122 -0.1688 -0.6386 -0.5729 0.1672 0.0711 -0.1912 -0.1279 0.1646 0.2087 465. (0.00013) RY*( 7) C 28 s( 33.29%)p 0.29( 9.67%)d 1.71( 57.04%) -0.0000 0.0127 0.5569 -0.1138 -0.0980 -0.0037 0.0112 -0.0136 0.0261 -0.0282 0.1906 -0.0512 0.2201 0.0092 -0.0591 -0.0143 -0.0611 -0.0443 -0.0008 -0.2023 0.0759 -0.3681 0.1244 -0.0440 0.0648 -0.5624 0.2198 466. (0.00011) RY*( 8) C 28 s( 25.26%)p 1.16( 29.25%)d 1.80( 45.49%) 0.0000 -0.0193 0.2162 0.4373 -0.1192 0.0006 -0.0021 -0.0279 0.0118 0.0075 0.0871 -0.3887 0.2310 -0.0055 -0.0651 0.2185 -0.1658 0.1176 -0.0424 0.1924 0.0567 0.0643 0.2828 -0.2807 0.2882 0.3727 0.1189 467. (0.00005) RY*( 9) C 28 s( 4.19%)p15.84( 66.33%)d 7.04( 29.49%) 468. (0.00003) RY*(10) C 28 s( 34.69%)p 0.85( 29.56%)d 1.03( 35.74%) 469. (0.00002) RY*(11) C 28 s( 3.50%)p 9.05( 31.72%)d18.48( 64.78%) 470. (0.00001) RY*(12) C 28 s( 38.68%)p 1.38( 53.37%)d 0.21( 7.95%) 471. (0.00002) RY*(13) C 28 s( 4.77%)p 8.69( 41.47%)d11.27( 53.76%) 472. (0.00002) RY*(14) C 28 s( 6.56%)p 9.15( 60.01%)d 5.10( 33.43%) 473. (0.00001) RY*(15) C 28 s( 7.83%)p10.91( 85.45%)d 0.86( 6.72%) 474. (0.00001) RY*(16) C 28 s( 13.45%)p 2.22( 29.85%)d 4.21( 56.70%) 475. (0.00000) RY*(17) C 28 s( 0.27%)p99.99( 99.41%)d 1.16( 0.31%) 476. (0.00000) RY*(18) C 28 s( 70.49%)p 0.19( 13.56%)d 0.23( 15.95%) 477. (0.00000) RY*(19) C 28 s( 0.12%)p99.99( 13.21%)d99.99( 86.66%) 478. (0.00000) RY*(20) C 28 s( 4.30%)p 1.38( 5.94%)d20.90( 89.76%) 479. (0.00000) RY*(21) C 28 s( 1.49%)p 1.24( 1.85%)d64.87( 96.66%) 480. (0.00000) RY*(22) C 28 s( 0.23%)p 6.53( 1.48%)d99.99( 98.29%) 481. (0.00648) RY*( 1) C 29 s( 0.53%)p99.99( 89.60%)d18.56( 9.87%) -0.0000 0.0224 -0.0347 0.0601 0.0011 0.0039 -0.1251 0.0005 0.0046 -0.0108 0.1682 -0.0465 0.0442 0.0313 -0.9188 0.0427 -0.0277 0.0335 -0.0641 0.0020 0.0235 0.0154 -0.0965 -0.0821 0.1448 -0.0546 0.2296 482. (0.00214) RY*( 2) C 29 s( 0.36%)p99.99( 99.60%)d 0.12( 0.04%) -0.0000 0.0015 -0.0389 0.0448 0.0085 0.0094 0.1935 -0.0356 -0.0356 0.0445 0.9241 -0.1974 -0.1888 0.0103 0.1487 -0.0401 -0.0397 0.0037 0.0043 0.0045 0.0016 0.0047 0.0025 -0.0026 0.0077 0.0163 0.0054 483. (0.00131) RY*( 3) C 29 s( 0.00%)p 1.00( 84.46%)d 0.18( 15.54%) -0.0000 0.0005 0.0014 0.0000 0.0012 0.0119 -0.8186 -0.3560 -0.0276 -0.0013 0.1490 0.0489 0.0032 -0.0019 0.1398 0.0514 0.0068 -0.1810 -0.0233 0.2983 -0.1399 -0.0215 0.0264 -0.0049 -0.0363 -0.0926 0.0495 484. (0.00076) RY*( 4) C 29 s( 54.29%)p 0.08( 4.19%)d 0.76( 41.52%) -0.0000 0.0071 0.7309 -0.0901 0.0219 0.0007 0.0329 -0.0215 -0.0078 0.0007 0.0100 -0.0099 0.0494 0.0113 0.1265 -0.0904 -0.1156 0.0667 -0.0478 -0.0816 0.0639 0.1968 -0.1269 -0.1098 0.0835 -0.4524 0.3453 485. (0.00041) RY*( 5) C 29 s( 6.00%)p 5.05( 30.34%)d10.60( 63.66%) 0.0000 -0.0034 0.1972 0.1434 0.0242 -0.0017 0.0305 0.0413 -0.0056 0.0036 0.0252 0.4076 -0.3339 0.0074 -0.0960 -0.0704 -0.0905 -0.2277 -0.1996 0.0192 -0.1900 0.2564 -0.4963 -0.0741 -0.2368 0.2093 -0.3016 486. (0.00039) RY*( 6) C 29 s( 1.12%)p 7.96( 8.90%)d80.49( 89.99%) 0.0000 -0.0027 0.0839 0.0641 0.0040 0.0079 -0.1411 0.0811 -0.1834 -0.0008 0.0202 0.1057 -0.1066 0.0006 -0.0091 -0.0758 -0.0033 0.6815 0.4427 0.2176 0.0308 -0.0760 -0.2965 0.2466 0.1141 0.0267 -0.1511 487. (0.00014) RY*( 7) C 29 s( 12.90%)p 0.47( 6.04%)d 6.29( 81.06%) -0.0000 0.0221 0.3143 -0.1429 0.0966 0.0030 -0.0068 -0.0482 0.0031 -0.0073 -0.0094 -0.2053 -0.0172 0.0284 -0.1043 0.0532 -0.0300 -0.2882 0.0715 -0.1018 0.0488 -0.2565 -0.0760 0.7287 -0.1802 0.2579 0.0905 488. (0.00009) RY*( 8) C 29 s( 22.64%)p 1.97( 44.63%)d 1.45( 32.73%) 489. (0.00005) RY*( 9) C 29 s( 6.38%)p11.13( 70.94%)d 3.56( 22.68%) 490. (0.00005) RY*(10) C 29 s( 2.37%)p36.98( 87.52%)d 4.27( 10.11%) 491. (0.00006) RY*(11) C 29 s( 48.22%)p 0.30( 14.39%)d 0.78( 37.39%) 492. (0.00002) RY*(12) C 29 s( 7.42%)p 1.03( 7.66%)d11.45( 84.92%) 493. (0.00003) RY*(13) C 29 s( 7.03%)p 4.93( 34.61%)d 8.30( 58.36%) 494. (0.00002) RY*(14) C 29 s( 5.61%)p 5.99( 33.63%)d10.82( 60.76%) 495. (0.00001) RY*(15) C 29 s( 10.95%)p 2.49( 27.30%)d 5.64( 61.75%) 496. (0.00000) RY*(16) C 29 s( 2.87%)p 1.58( 4.54%)d32.29( 92.59%) 497. (0.00000) RY*(17) C 29 s( 15.08%)p 3.81( 57.39%)d 1.83( 27.54%) 498. (0.00000) RY*(18) C 29 s( 78.66%)p 0.14( 11.14%)d 0.13( 10.20%) 499. (0.00000) RY*(19) C 29 s( 3.16%)p21.19( 66.96%)d 9.46( 29.88%) 500. (0.00000) RY*(20) C 29 s( 6.37%)p 0.45( 2.86%)d14.26( 90.77%) 501. (0.00000) RY*(21) C 29 s( 0.62%)p99.99( 94.38%)d 8.08( 5.00%) 502. (0.00001) RY*(22) C 29 s( 7.58%)p 2.52( 19.08%)d 9.67( 73.34%) 503. (0.00580) RY*( 1) C 30 s( 0.16%)p99.99( 90.59%)d56.20( 9.24%) 0.0000 -0.0182 -0.0205 0.0298 0.0013 -0.0045 0.1988 -0.0266 0.0035 -0.0225 0.7056 0.0312 0.0205 -0.0115 0.5991 -0.0821 0.0082 0.0031 -0.0477 -0.0113 -0.0306 0.0598 -0.2758 0.0356 -0.0043 -0.0593 0.0680 504. (0.00192) RY*( 2) C 30 s( 0.51%)p99.99( 96.84%)d 5.19( 2.65%) -0.0000 -0.0168 0.0643 -0.0249 0.0087 0.0004 0.0564 -0.0051 0.0048 -0.0199 -0.6659 0.0131 0.1015 0.0220 0.7103 -0.0353 -0.0687 -0.0204 -0.0114 0.0107 0.0127 0.1254 -0.0597 0.0328 0.0200 0.0015 0.0700 505. (0.00116) RY*( 3) C 30 s( 0.01%)p99.99( 78.36%)d99.99( 21.63%) 0.0000 0.0007 -0.0002 0.0100 0.0004 0.0133 -0.7583 -0.4105 -0.0449 -0.0037 0.0853 0.0760 0.0217 -0.0018 0.1450 0.0553 -0.0137 0.0615 -0.2232 0.3574 0.0728 -0.0777 0.0429 0.0861 -0.0772 -0.0858 -0.0318 506. (0.00087) RY*( 4) C 30 s( 52.44%)p 0.14( 7.21%)d 0.77( 40.34%) 0.0000 -0.0036 0.7241 -0.0009 -0.0121 -0.0011 -0.0816 0.0488 0.0173 -0.0091 -0.0048 0.0772 0.0065 -0.0059 -0.1732 -0.0739 0.1456 0.1417 -0.0852 0.0574 -0.0502 0.4682 -0.2976 -0.0962 0.1201 -0.1331 0.1452 507. (0.00056) RY*( 5) C 30 s( 0.12%)p99.99( 51.22%)d99.99( 48.66%) 0.0000 -0.0001 0.0229 0.0244 0.0082 -0.0095 -0.4535 0.4948 -0.1070 -0.0001 0.0751 -0.1101 0.1078 0.0013 0.1143 -0.0194 -0.0853 0.4125 0.2927 -0.2942 -0.2694 -0.0173 0.0238 0.1633 -0.0248 0.2046 -0.0404 508. (0.00046) RY*( 6) C 30 s( 5.00%)p 7.74( 38.70%)d11.26( 56.30%) 0.0000 0.0050 0.2163 -0.0549 -0.0139 0.0015 0.1306 -0.1038 0.0338 -0.0023 0.0554 -0.2206 0.2800 -0.0016 -0.0371 0.3580 -0.3136 -0.1491 0.0260 0.1151 -0.0146 0.2210 -0.0708 0.2717 -0.3276 0.2655 -0.4702 509. (0.00026) RY*( 7) C 30 s( 34.26%)p 0.26( 8.94%)d 1.66( 56.79%) 0.0000 -0.0051 0.5815 -0.0015 0.0669 -0.0041 0.0527 -0.0120 0.0122 -0.0281 0.0779 -0.1541 0.1384 -0.0052 0.1587 0.0680 0.0823 -0.0677 0.0593 -0.1191 0.0585 -0.5795 0.3795 -0.1518 -0.0194 -0.1805 -0.0797 510. (0.00017) RY*( 8) C 30 s( 2.59%)p 4.18( 10.84%)d33.39( 86.57%) 0.0000 -0.0291 0.0672 0.1195 -0.0792 0.0015 -0.0741 0.0353 0.0522 -0.0057 -0.0002 0.0171 0.0338 -0.0144 0.0232 -0.2945 -0.0998 -0.1116 -0.0816 0.1701 -0.0330 -0.1777 -0.1951 -0.5239 0.2019 0.6156 -0.2295 511. (0.00009) RY*( 9) C 30 s( 1.23%)p30.54( 37.42%)d50.08( 61.35%) 512. (0.00009) RY*(10) C 30 s( 11.99%)p 5.72( 68.63%)d 1.62( 19.38%) 513. (0.00006) RY*(11) C 30 s( 4.27%)p 2.04( 8.69%)d20.40( 87.05%) 514. (0.00004) RY*(12) C 30 s( 2.81%)p13.48( 37.91%)d21.08( 59.28%) 515. (0.00002) RY*(13) C 30 s( 3.83%)p12.73( 48.72%)d12.40( 47.46%) 516. (0.00002) RY*(14) C 30 s( 1.64%)p21.39( 35.03%)d38.66( 63.33%) 517. (0.00001) RY*(15) C 30 s( 0.31%)p99.99( 84.98%)d46.91( 14.71%) 518. (0.00002) RY*(16) C 30 s( 11.32%)p 6.24( 70.64%)d 1.59( 18.04%) 519. (0.00001) RY*(17) C 30 s( 58.86%)p 0.66( 38.80%)d 0.04( 2.33%) 520. (0.00000) RY*(18) C 30 s( 93.81%)p 0.03( 3.21%)d 0.03( 2.98%) 521. (0.00001) RY*(19) C 30 s( 12.72%)p 5.05( 64.17%)d 1.82( 23.11%) 522. (0.00000) RY*(20) C 30 s( 1.08%)p 4.27( 4.62%)d87.26( 94.30%) 523. (0.00001) RY*(21) C 30 s( 0.48%)p19.64( 9.40%)d99.99( 90.13%) 524. (0.00001) RY*(22) C 30 s( 0.70%)p 7.46( 5.22%)d99.99( 94.08%) 525. (0.00138) RY*( 1) H 31 s( 98.87%)p 0.01( 1.13%) 0.0026 0.9943 0.0026 0.0033 -0.0629 -0.0859 526. (0.00026) RY*( 2) H 31 s( 92.57%)p 0.08( 7.43%) 0.0018 -0.0188 0.9619 -0.1974 -0.0115 -0.1877 527. (0.00021) RY*( 3) H 31 s( 2.60%)p37.40( 97.40%) -0.0006 -0.0304 0.1585 0.9535 -0.1834 -0.1764 528. (0.00005) RY*( 4) H 31 s( 0.53%)p99.99( 99.47%) 529. (0.00005) RY*( 5) H 31 s( 5.46%)p17.32( 94.54%) 530. (0.00057) RY*( 1) H 32 s( 99.64%)p 0.00( 0.36%) 0.0020 0.9982 0.0015 -0.0115 0.0404 -0.0431 531. (0.00021) RY*( 2) H 32 s( 2.86%)p33.96( 97.14%) 0.0003 -0.0119 0.1687 -0.9612 0.1650 0.1424 532. (0.00016) RY*( 3) H 32 s( 93.75%)p 0.07( 6.25%) 0.0029 -0.0095 0.9682 0.1443 0.0248 -0.2028 533. (0.00005) RY*( 4) H 32 s( 0.37%)p99.99( 99.63%) 534. (0.00004) RY*( 5) H 32 s( 3.43%)p28.19( 96.57%) 535. (0.00048) RY*( 1) H 33 s( 98.88%)p 0.01( 1.12%) -0.0028 0.9943 -0.0091 -0.0141 -0.1017 0.0257 536. (0.00022) RY*( 2) H 33 s( 0.70%)p99.99( 99.30%) 0.0004 0.0013 0.0834 -0.9692 0.1775 0.1491 537. (0.00017) RY*( 3) H 33 s( 92.55%)p 0.08( 7.45%) 0.0043 0.0363 0.9613 0.1088 0.2284 -0.1025 538. (0.00004) RY*( 4) H 33 s( 7.10%)p13.09( 92.90%) 539. (0.00005) RY*( 5) H 33 s( 0.82%)p99.99( 99.18%) 540. (0.00049) RY*( 1) H 34 s( 99.15%)p 0.01( 0.85%) -0.0025 0.9957 -0.0079 0.0101 -0.0801 -0.0448 541. (0.00022) RY*( 2) H 34 s( 9.52%)p 9.51( 90.48%) 0.0009 0.0353 0.3065 -0.9134 0.1898 0.1855 542. (0.00018) RY*( 3) H 34 s( 84.44%)p 0.18( 15.56%) 0.0040 0.0178 0.9187 0.3571 0.1009 0.1337 543. (0.00005) RY*( 4) H 34 s( 3.38%)p28.54( 96.62%) 544. (0.00005) RY*( 5) H 34 s( 3.55%)p27.20( 96.45%) 545. (0.00057) RY*( 1) H 35 s( 99.93%)p 0.00( 0.07%) -0.0019 0.9996 0.0022 -0.0001 0.0267 -0.0029 546. (0.00021) RY*( 2) H 35 s( 2.80%)p34.66( 97.20%) 0.0004 -0.0047 0.1674 -0.9559 0.1730 0.1683 547. (0.00016) RY*( 3) H 35 s( 85.63%)p 0.17( 14.37%) 0.0041 -0.0050 0.9254 0.2337 0.1393 0.2639 548. (0.00006) RY*( 4) H 35 s( 3.46%)p27.87( 96.54%) 549. (0.00006) RY*( 5) H 35 s( 8.21%)p11.18( 91.79%) 550. (0.00273) RY*( 1) O 36 s( 0.72%)p99.99( 94.80%)d 6.23( 4.48%) 0.0000 0.0003 0.0168 0.0832 -0.0008 0.0110 -0.8268 -0.0155 0.0145 -0.0113 0.4693 0.0288 -0.0016 0.0026 0.1896 0.0815 -0.0066 -0.0432 0.0111 -0.1567 -0.0526 0.1127 0.0276 0.0214 -0.0100 0.0350 0.0164 551. (0.00147) RY*( 2) O 36 s( 0.69%)p99.99( 84.08%)d21.91( 15.22%) 0.0000 -0.0006 0.0627 0.0549 0.0016 0.0073 0.4828 0.0754 -0.0012 -0.0010 0.7470 0.0980 -0.0001 0.0122 0.1847 -0.0085 -0.0093 0.0619 -0.0178 0.1719 0.0295 0.2954 0.0703 0.1589 -0.0016 -0.0138 0.0030 552. (0.00048) RY*( 3) O 36 s( 5.12%)p16.07( 82.30%)d 2.46( 12.58%) -0.0000 0.0009 -0.0948 0.2054 -0.0067 -0.0031 0.0806 0.0570 0.0021 -0.0280 -0.2081 -0.0734 0.0042 0.0198 0.8304 0.2626 -0.0704 0.0841 -0.0252 0.0776 -0.0064 -0.2046 0.0090 0.0399 0.0055 0.2550 0.0587 553. (0.00031) RY*( 4) O 36 s( 74.75%)p 0.17( 12.40%)d 0.17( 12.85%) 0.0000 0.0035 0.8559 0.1221 -0.0037 0.0071 -0.0763 0.1377 0.0053 -0.0142 -0.1118 -0.1199 0.0264 0.0047 0.0140 -0.0775 0.2551 0.1079 -0.0210 0.1549 -0.0674 -0.0496 -0.0192 0.2836 -0.0594 0.0259 -0.0205 554. (0.00015) RY*( 5) O 36 s( 10.42%)p 1.75( 18.24%)d 6.85( 71.35%) -0.0000 0.0072 0.2418 -0.2136 -0.0051 -0.0365 0.1408 -0.0211 -0.0065 -0.0093 -0.0214 -0.0782 -0.0172 0.0120 0.2551 -0.2959 0.0316 -0.4266 0.0421 -0.5778 0.2615 0.2069 -0.0808 -0.1832 0.0704 0.1951 -0.0398 555. (0.00012) RY*( 6) O 36 s( 5.66%)p 7.58( 42.91%)d 9.09( 51.44%) -0.0000 -0.0179 -0.0269 0.2349 -0.0190 -0.0058 0.1060 0.2694 0.0620 0.0012 0.2873 -0.2944 0.1449 -0.0127 -0.2642 0.2060 0.1970 -0.1839 0.0498 -0.1671 0.0753 -0.5414 0.2125 -0.1769 0.0178 0.2701 -0.0405 556. (0.00008) RY*( 7) O 36 s( 9.38%)p 3.43( 32.14%)d 6.23( 58.48%) 557. (0.00006) RY*( 8) O 36 s( 10.17%)p 5.42( 55.09%)d 3.42( 34.74%) 558. (0.00006) RY*( 9) O 36 s( 8.84%)p 4.25( 37.63%)d 6.05( 53.52%) 559. (0.00003) RY*(10) O 36 s( 46.83%)p 1.03( 48.44%)d 0.10( 4.73%) 560. (0.00003) RY*(11) O 36 s( 1.57%)p 4.41( 6.92%)d58.35( 91.52%) 561. (0.00003) RY*(12) O 36 s( 3.17%)p22.64( 71.81%)d 7.89( 25.02%) 562. (0.00002) RY*(13) O 36 s( 1.48%)p18.03( 26.77%)d48.32( 71.74%) 563. (0.00001) RY*(14) O 36 s( 8.70%)p10.20( 88.70%)d 0.30( 2.61%) 564. (0.00000) RY*(15) O 36 s( 0.11%)p99.99( 99.31%)d 5.00( 0.57%) 565. (0.00000) RY*(16) O 36 s( 0.11%)p32.41( 3.49%)d99.99( 96.40%) 566. (0.00000) RY*(17) O 36 s( 99.38%)p 0.01( 0.60%)d 0.00( 0.03%) 567. (0.00000) RY*(18) O 36 s( 0.31%)p34.20( 10.54%)d99.99( 89.15%) 568. (0.00000) RY*(19) O 36 s( 0.01%)p 1.00( 0.30%)d99.99( 99.69%) 569. (0.00000) RY*(20) O 36 s( 0.25%)p 3.19( 0.79%)d99.99( 98.96%) 570. (0.00000) RY*(21) O 36 s( 12.36%)p 6.59( 81.42%)d 0.50( 6.22%) 571. (0.00000) RY*(22) O 36 s( 0.06%)p35.68( 1.97%)d99.99( 97.97%) 572. (0.00086) RY*( 1) H 37 s( 8.72%)p10.46( 91.28%) 0.0000 0.2953 0.0026 -0.8817 0.3653 -0.0436 573. (0.00072) RY*( 2) H 37 s( 66.13%)p 0.51( 33.87%) -0.0035 0.8130 0.0152 0.2456 -0.1258 -0.5125 574. (0.00027) RY*( 3) H 37 s( 32.47%)p 2.08( 67.53%) -0.0054 0.4626 -0.3326 0.2007 0.2047 0.7701 575. (0.00019) RY*( 4) H 37 s( 80.47%)p 0.24( 19.53%) 0.0068 0.1843 0.8779 -0.0604 -0.2589 0.3530 576. (0.00001) RY*( 5) H 37 s( 12.26%)p 7.15( 87.74%) 577. (0.03583) BD*( 1) C 1 - C 2 ( 49.01%) 0.7001* C 1 s( 27.31%)p 2.66( 72.65%)d 0.00( 0.05%) -0.0001 -0.5224 0.0088 0.0061 -0.0025 -0.6224 -0.0065 0.0026 -0.0005 0.4834 -0.0055 -0.0009 0.0013 0.3241 0.0147 -0.0022 0.0042 0.0128 -0.0027 0.0113 -0.0003 -0.0081 0.0005 -0.0039 0.0005 0.0088 0.0022 ( 50.99%) -0.7141* C 2 s( 28.00%)p 2.57( 71.88%)d 0.00( 0.12%) -0.0003 -0.5291 -0.0030 0.0034 0.0002 0.6114 0.0038 -0.0017 -0.0030 -0.4831 -0.0089 -0.0007 -0.0004 -0.3338 0.0095 0.0033 0.0009 0.0227 0.0007 0.0163 0.0005 -0.0167 0.0040 -0.0034 -0.0004 0.0102 -0.0021 578. (0.04408) BD*( 1) C 1 - C 14 ( 49.77%) 0.7055* C 1 s( 27.50%)p 2.63( 72.43%)d 0.00( 0.07%) -0.0001 -0.5243 -0.0095 0.0032 0.0019 0.7728 0.0085 0.0032 -0.0017 0.3035 -0.0016 0.0049 -0.0019 0.1864 0.0096 -0.0041 -0.0001 -0.0130 0.0000 -0.0098 -0.0012 -0.0023 -0.0001 -0.0139 0.0010 0.0135 0.0025 ( 50.23%) -0.7087* C 14 s( 30.89%)p 2.24( 69.05%)d 0.00( 0.06%) -0.0001 -0.5556 -0.0045 0.0135 -0.0003 -0.7683 -0.0223 0.0106 0.0014 -0.2658 -0.0166 0.0046 0.0013 -0.1694 0.0013 0.0051 0.0008 -0.0096 -0.0071 -0.0056 -0.0057 -0.0076 0.0033 -0.0127 -0.0078 0.0091 0.0044 579. (0.04466) BD*( 1) C 1 - C 25 ( 49.60%) 0.7043* C 1 s( 26.75%)p 2.74( 73.18%)d 0.00( 0.08%) -0.0002 -0.5168 -0.0182 -0.0010 0.0000 -0.0840 -0.0001 -0.0043 0.0014 -0.8200 -0.0056 0.0032 0.0003 0.2283 0.0125 -0.0044 0.0012 -0.0027 0.0006 0.0018 0.0009 0.0113 -0.0001 0.0183 -0.0014 0.0160 0.0064 ( 50.40%) -0.7099* C 25 s( 30.87%)p 2.24( 69.07%)d 0.00( 0.06%) -0.0002 -0.5554 0.0128 0.0086 -0.0002 0.0823 0.0049 0.0022 -0.0005 0.7877 0.0283 -0.0066 -0.0003 -0.2502 0.0026 0.0044 -0.0006 -0.0033 -0.0009 -0.0014 0.0024 0.0092 0.0061 0.0176 0.0060 0.0030 0.0079 580. (0.03891) BD*( 1) C 1 - O 36 ( 67.28%) 0.8203* C 1 s( 18.49%)p 4.40( 81.39%)d 0.01( 0.12%) -0.0001 0.4287 -0.0281 0.0165 -0.0011 0.0852 -0.0083 0.0036 -0.0015 -0.0284 -0.0073 0.0011 0.0038 0.8972 -0.0260 0.0006 0.0063 0.0003 0.0003 0.0021 -0.0057 -0.0026 -0.0041 0.0029 0.0027 0.0310 -0.0125 ( 32.72%) -0.5720* O 36 s( 31.28%)p 2.19( 68.54%)d 0.01( 0.18%) 0.0000 0.5593 0.0012 -0.0037 -0.0002 -0.0875 0.0014 0.0022 0.0008 -0.0031 0.0036 0.0048 0.0013 -0.8231 0.0095 0.0043 0.0033 0.0058 -0.0005 0.0130 0.0005 0.0130 0.0005 -0.0032 0.0004 0.0372 0.0023 581. (0.01172) BD*( 1) C 2 - C 3 ( 50.26%) 0.7090* C 2 s( 27.92%)p 2.58( 72.01%)d 0.00( 0.07%) 0.0002 0.5280 0.0197 -0.0004 0.0010 0.7785 -0.0069 -0.0025 -0.0000 0.2511 0.0066 -0.0035 0.0019 0.2254 0.0025 -0.0028 0.0010 0.0118 0.0028 0.0100 0.0024 0.0087 -0.0045 0.0143 0.0022 -0.0102 0.0003 ( 49.74%) -0.7053* C 3 s( 29.47%)p 2.39( 70.47%)d 0.00( 0.06%) 0.0002 0.5426 0.0153 -0.0027 0.0003 -0.7745 -0.0012 0.0058 -0.0003 -0.2359 0.0017 -0.0013 -0.0023 -0.2218 0.0022 0.0003 -0.0018 0.0105 0.0027 0.0095 0.0023 0.0082 -0.0030 0.0140 0.0029 -0.0112 0.0005 582. (0.01459) BD*( 1) C 2 - H 12 ( 39.17%) 0.6258* C 2 s( 21.96%)p 3.55( 77.95%)d 0.00( 0.10%) -0.0001 0.4685 -0.0110 0.0032 -0.0000 -0.1199 -0.0073 0.0002 0.0004 -0.8375 0.0002 -0.0052 -0.0039 0.2515 0.0181 -0.0007 -0.0001 0.0084 0.0006 -0.0059 0.0026 -0.0175 0.0004 -0.0194 -0.0055 -0.0115 -0.0008 ( 60.83%) -0.7800* H 12 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0021 0.0001 0.0016 0.0149 -0.0020 583. (0.01440) BD*( 1) C 2 - H 13 ( 39.38%) 0.6276* C 2 s( 22.13%)p 3.51( 77.75%)d 0.01( 0.11%) -0.0002 0.4704 -0.0080 0.0000 -0.0008 -0.0669 -0.0059 0.0009 -0.0005 0.0084 0.0152 -0.0007 0.0013 -0.8791 0.0010 0.0003 0.0013 -0.0012 0.0010 0.0075 -0.0013 -0.0058 0.0030 0.0024 -0.0029 0.0318 0.0037 ( 60.62%) -0.7786* H 13 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0019 0.0005 0.0009 0.0022 0.0139 584. (0.06254) BD*( 1) C 3 - C 4 ( 48.19%) 0.6942* C 3 s( 26.67%)p 2.74( 73.20%)d 0.00( 0.13%) -0.0001 -0.5164 -0.0056 0.0001 -0.0006 -0.6064 0.0065 0.0024 0.0044 0.5274 0.0027 -0.0024 -0.0006 0.2933 0.0036 -0.0007 0.0004 0.0264 0.0005 0.0144 0.0006 -0.0148 0.0023 -0.0042 0.0005 0.0123 -0.0012 ( 51.81%) -0.7198* C 4 s( 35.10%)p 1.85( 64.86%)d 0.00( 0.04%) -0.0002 -0.5922 -0.0172 -0.0039 -0.0013 0.6121 0.0112 -0.0093 -0.0052 -0.4618 -0.0005 0.0072 0.0015 -0.2458 0.0012 0.0041 0.0008 0.0165 -0.0024 0.0092 -0.0011 -0.0010 0.0044 -0.0026 0.0012 0.0029 -0.0036 585. (0.01436) BD*( 1) C 3 - H 10 ( 38.87%) 0.6235* C 3 s( 22.08%)p 3.52( 77.81%)d 0.00( 0.10%) 0.0002 -0.4699 0.0083 -0.0005 0.0006 -0.1654 -0.0018 -0.0010 -0.0013 -0.8142 0.0014 0.0002 -0.0004 0.2962 0.0098 0.0020 0.0020 -0.0113 -0.0007 0.0105 -0.0034 0.0178 0.0011 0.0191 0.0050 0.0087 0.0012 ( 61.13%) -0.7818* H 10 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0018 -0.0003 0.0030 0.0137 -0.0038 586. (0.01503) BD*( 1) C 3 - H 11 ( 38.53%) 0.6207* C 3 s( 21.80%)p 3.58( 78.09%)d 0.00( 0.11%) 0.0002 -0.4669 0.0079 -0.0022 0.0004 -0.0626 -0.0033 -0.0032 -0.0007 -0.0386 0.0100 -0.0013 0.0016 -0.8805 -0.0024 -0.0060 -0.0017 0.0045 -0.0028 -0.0098 0.0026 0.0023 -0.0023 0.0006 0.0007 -0.0298 -0.0046 ( 61.47%) -0.7841* H 11 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0024 -0.0002 0.0010 0.0021 0.0150 587. (0.05576) BD*( 1) C 4 - C 5 ( 51.24%) 0.7158* C 4 s( 34.24%)p 1.92( 65.72%)d 0.00( 0.04%) 0.0000 0.5850 0.0142 -0.0023 -0.0002 0.7730 0.0015 -0.0051 -0.0060 0.2026 0.0142 -0.0086 0.0006 0.1347 0.0085 -0.0046 0.0002 0.0097 -0.0016 0.0061 -0.0007 -0.0023 0.0005 0.0139 -0.0023 -0.0061 0.0009 ( 48.76%) -0.6983* C 5 s( 28.36%)p 2.52( 71.49%)d 0.01( 0.15%) 0.0002 0.5325 -0.0075 0.0059 0.0003 -0.7956 0.0050 0.0139 0.0013 -0.2466 0.0068 0.0007 -0.0005 -0.1445 0.0039 0.0016 0.0001 0.0170 -0.0009 0.0110 -0.0007 0.0012 0.0010 0.0278 -0.0021 -0.0162 0.0003 588. (0.01542) BD*( 1) C 4 - O 9 ( 65.97%) 0.8122* C 4 s( 30.70%)p 2.25( 69.18%)d 0.00( 0.12%) -0.0001 -0.5520 0.0478 0.0018 0.0024 0.1625 -0.0041 -0.0010 0.0003 0.7051 -0.0553 -0.0052 0.0024 0.4052 -0.0311 -0.0034 0.0014 -0.0109 0.0009 -0.0060 0.0008 -0.0224 0.0071 0.0215 -0.0019 0.0025 -0.0038 ( 34.03%) -0.5833* O 9 s( 43.37%)p 1.29( 56.14%)d 0.01( 0.49%) -0.0000 -0.6585 0.0094 0.0040 0.0002 -0.1478 0.0059 -0.0002 0.0002 -0.6369 0.0133 -0.0009 0.0014 -0.3656 0.0079 -0.0006 0.0009 -0.0206 -0.0012 -0.0116 -0.0007 -0.0489 -0.0029 0.0428 0.0022 0.0081 0.0007 589. (0.09568) BD*( 2) C 4 - O 9 ( 67.80%) 0.8234* C 4 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) -0.0000 0.0008 -0.0005 0.0007 0.0001 -0.0227 -0.0002 -0.0022 -0.0004 -0.4931 -0.0150 -0.0101 -0.0078 0.8680 0.0247 0.0153 0.0118 0.0050 0.0012 -0.0068 -0.0020 -0.0192 -0.0034 -0.0159 -0.0027 -0.0279 -0.0042 ( 32.20%) -0.5675* O 9 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) -0.0000 0.0001 0.0009 0.0003 -0.0000 -0.0271 -0.0006 -0.0006 0.0002 -0.4919 0.0079 -0.0012 0.0014 0.8678 -0.0128 0.0026 -0.0026 -0.0075 0.0001 0.0095 0.0000 0.0320 -0.0000 0.0264 0.0000 0.0469 -0.0000 590. (0.00421) BD*( 1) C 5 - H 6 ( 38.83%) 0.6231* C 5 s( 24.76%)p 3.04( 75.17%)d 0.00( 0.07%) 0.0001 -0.4975 -0.0044 0.0020 -0.0003 -0.5641 0.0056 -0.0071 0.0000 0.6233 0.0113 0.0020 0.0001 0.2114 0.0052 -0.0000 -0.0002 0.0193 0.0060 0.0069 0.0022 -0.0102 -0.0017 0.0036 0.0023 0.0122 0.0013 ( 61.17%) -0.7821* H 6 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0012 -0.0004 0.0094 -0.0119 -0.0046 591. (0.00547) BD*( 1) C 5 - H 7 ( 39.25%) 0.6265* C 5 s( 23.18%)p 3.31( 76.71%)d 0.00( 0.11%) 0.0001 -0.4814 -0.0027 0.0015 0.0002 -0.1865 0.0152 -0.0030 0.0010 -0.7131 -0.0022 -0.0017 -0.0005 0.4728 0.0028 0.0006 0.0011 -0.0043 -0.0023 -0.0018 0.0047 0.0260 0.0016 0.0181 0.0020 0.0022 -0.0007 ( 60.75%) -0.7794* H 7 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0005 -0.0001 0.0032 0.0121 -0.0076 592. (0.00566) BD*( 1) C 5 - H 8 ( 39.45%) 0.6281* C 5 s( 23.67%)p 3.22( 76.23%)d 0.00( 0.10%) 0.0001 -0.4865 -0.0019 0.0005 0.0002 -0.1096 0.0150 -0.0036 0.0009 -0.2016 -0.0005 -0.0007 0.0009 -0.8423 -0.0019 -0.0016 -0.0009 -0.0034 0.0016 0.0025 -0.0042 -0.0136 -0.0005 0.0004 0.0013 -0.0283 -0.0035 ( 60.55%) -0.7782* H 8 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0008 -0.0001 0.0024 0.0038 0.0141 593. (0.02429) BD*( 1) C 14 - C 15 ( 49.38%) 0.7027* C 14 s( 35.10%)p 1.85( 64.83%)d 0.00( 0.07%) 0.0000 -0.5924 0.0043 -0.0101 0.0000 0.1053 0.0107 0.0034 0.0002 0.5936 -0.0092 0.0035 0.0014 0.5334 -0.0115 0.0005 0.0020 -0.0045 -0.0019 -0.0021 -0.0031 -0.0210 -0.0077 0.0002 0.0112 0.0026 -0.0058 ( 50.62%) -0.7115* C 15 s( 36.01%)p 1.77( 63.88%)d 0.00( 0.11%) -0.0001 -0.6001 -0.0056 0.0002 -0.0012 -0.1638 0.0226 -0.0000 0.0027 -0.5823 0.0019 0.0058 -0.0010 -0.5219 -0.0011 0.0061 -0.0012 -0.0024 -0.0032 0.0006 -0.0046 -0.0301 -0.0019 0.0031 0.0090 0.0015 -0.0046 594. (0.34551) BD*( 2) C 14 - C 15 ( 49.40%) 0.7028* C 14 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0009 -0.0070 -0.0029 -0.0005 -0.0720 -0.0010 -0.0033 0.0000 0.6741 0.0015 0.0045 -0.0004 -0.7349 -0.0018 -0.0036 0.0008 -0.0057 -0.0015 0.0063 0.0032 0.0032 0.0002 0.0056 0.0050 0.0066 0.0078 ( 50.60%) -0.7114* C 15 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0011 0.0017 0.0009 -0.0001 -0.0707 0.0016 -0.0002 0.0002 0.6760 0.0020 0.0021 0.0025 -0.7332 -0.0052 -0.0027 -0.0027 -0.0039 -0.0011 0.0032 0.0002 -0.0005 -0.0005 -0.0073 -0.0023 -0.0156 -0.0029 595. (0.02365) BD*( 1) C 14 - C 19 ( 49.30%) 0.7021* C 14 s( 33.91%)p 1.95( 66.01%)d 0.00( 0.08%) -0.0000 -0.5823 0.0012 -0.0054 0.0003 0.6261 -0.0031 0.0062 0.0024 -0.3489 0.0092 0.0014 -0.0013 -0.3821 0.0105 0.0003 -0.0013 0.0055 0.0110 0.0083 0.0105 -0.0158 0.0013 -0.0120 -0.0019 0.0071 -0.0002 ( 50.70%) -0.7121* C 19 s( 35.72%)p 1.80( 64.17%)d 0.00( 0.11%) -0.0001 -0.5977 -0.0048 0.0006 -0.0008 -0.6402 0.0146 0.0053 0.0004 0.3213 0.0112 -0.0038 0.0019 0.3579 0.0090 -0.0047 0.0016 0.0110 0.0073 0.0138 0.0068 -0.0232 0.0052 -0.0093 -0.0021 0.0066 -0.0004 596. (0.01600) BD*( 1) C 15 - C 16 ( 49.58%) 0.7041* C 15 s( 35.64%)p 1.80( 64.26%)d 0.00( 0.10%) 0.0000 -0.5968 -0.0159 0.0004 0.0004 0.7389 -0.0009 -0.0062 -0.0000 0.2587 -0.0324 0.0004 -0.0006 0.1665 -0.0295 0.0017 -0.0005 -0.0075 -0.0058 -0.0016 -0.0051 -0.0131 0.0066 -0.0209 -0.0035 0.0136 0.0022 ( 50.42%) -0.7101* C 16 s( 35.72%)p 1.80( 64.17%)d 0.00( 0.12%) -0.0001 -0.5976 0.0082 0.0008 -0.0009 -0.7532 0.0292 0.0083 -0.0019 -0.2311 -0.0230 0.0062 -0.0022 -0.1371 -0.0240 0.0058 -0.0017 -0.0150 -0.0038 -0.0085 -0.0034 -0.0174 0.0082 -0.0167 -0.0048 0.0125 0.0025 597. (0.01484) BD*( 1) C 15 - H 24 ( 39.32%) 0.6270* C 15 s( 28.20%)p 2.54( 71.75%)d 0.00( 0.05%) 0.0004 -0.5307 0.0176 -0.0005 0.0008 -0.6481 -0.0135 -0.0005 0.0028 0.3688 0.0005 0.0007 0.0002 0.4017 0.0023 0.0005 0.0001 0.0092 0.0076 0.0112 0.0069 -0.0070 -0.0010 -0.0095 -0.0011 0.0049 -0.0001 ( 60.68%) -0.7790* H 24 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 -0.0004 0.0148 -0.0086 -0.0091 598. (0.01626) BD*( 1) C 16 - C 17 ( 49.94%) 0.7067* C 16 s( 35.93%)p 1.78( 63.96%)d 0.00( 0.11%) -0.0001 -0.5993 0.0125 0.0019 0.0005 0.6384 -0.0410 -0.0041 -0.0005 -0.3186 -0.0163 0.0078 -0.0022 -0.3584 -0.0110 0.0069 -0.0020 0.0110 0.0073 0.0145 0.0064 -0.0224 0.0055 -0.0093 -0.0018 0.0059 -0.0003 ( 50.06%) -0.7075* C 17 s( 35.78%)p 1.79( 64.10%)d 0.00( 0.11%) -0.0000 -0.5981 0.0107 0.0013 -0.0001 -0.6017 -0.0100 -0.0125 -0.0017 0.3551 -0.0327 0.0016 -0.0003 0.3883 -0.0293 0.0033 -0.0001 0.0093 0.0079 0.0138 0.0065 -0.0173 0.0042 -0.0173 0.0015 0.0102 -0.0021 599. (0.32122) BD*( 2) C 16 - C 17 ( 50.01%) 0.7072* C 16 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0003 0.0003 -0.0005 0.0001 0.0741 0.0011 0.0016 -0.0002 -0.6756 -0.0109 -0.0090 0.0000 0.7330 0.0129 0.0109 -0.0000 0.0032 0.0034 -0.0015 -0.0032 0.0008 0.0002 0.0068 0.0022 0.0128 0.0048 ( 49.99%) -0.7071* C 17 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0007 0.0003 0.0001 0.0001 0.0735 0.0014 -0.0012 0.0003 -0.6768 -0.0122 0.0088 -0.0015 0.7319 0.0139 -0.0111 0.0013 -0.0106 -0.0036 0.0115 0.0035 0.0011 0.0002 0.0013 -0.0010 -0.0014 -0.0033 600. (0.01396) BD*( 1) C 16 - H 23 ( 39.64%) 0.6296* C 16 s( 28.21%)p 2.54( 71.75%)d 0.00( 0.04%) -0.0004 0.5308 0.0170 0.0025 -0.0004 -0.1276 -0.0028 -0.0005 -0.0005 -0.6221 -0.0117 -0.0015 0.0016 -0.5603 -0.0108 -0.0022 0.0017 0.0021 0.0028 0.0021 0.0029 0.0144 0.0078 -0.0094 -0.0063 0.0037 0.0026 ( 60.36%) -0.7769* H 23 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0009 0.0008 0.0028 0.0150 0.0135 601. (0.01664) BD*( 1) C 17 - C 18 ( 50.04%) 0.7074* C 17 s( 35.58%)p 1.81( 64.31%)d 0.00( 0.11%) 0.0000 0.5964 -0.0101 -0.0018 -0.0000 0.0993 0.0372 0.0069 0.0017 0.5879 -0.0170 0.0084 0.0006 0.5343 -0.0194 0.0070 0.0004 0.0091 -0.0000 0.0056 0.0019 0.0292 0.0007 -0.0019 -0.0098 -0.0025 0.0055 ( 49.96%) -0.7068* C 18 s( 35.67%)p 1.80( 64.22%)d 0.00( 0.11%) 0.0001 0.5971 -0.0125 -0.0018 -0.0005 -0.1597 0.0435 -0.0034 0.0023 -0.5856 0.0113 0.0079 -0.0012 -0.5211 0.0062 0.0081 -0.0016 0.0014 0.0029 -0.0013 0.0046 0.0307 0.0010 -0.0042 -0.0087 -0.0005 0.0046 602. (0.01414) BD*( 1) C 17 - H 22 ( 39.64%) 0.6296* C 17 s( 28.50%)p 2.51( 71.46%)d 0.00( 0.04%) -0.0004 0.5336 0.0171 0.0028 -0.0001 -0.7876 -0.0148 0.0024 0.0018 -0.2607 -0.0047 0.0005 0.0006 -0.1615 -0.0030 0.0009 0.0004 0.0096 0.0055 0.0063 0.0037 -0.0000 -0.0008 0.0118 0.0069 -0.0078 -0.0044 ( 60.36%) -0.7769* H 22 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 0.0009 0.0189 0.0063 0.0040 603. (0.01536) BD*( 1) C 18 - C 19 ( 50.28%) 0.7091* C 18 s( 35.97%)p 1.78( 63.92%)d 0.00( 0.11%) 0.0001 0.5997 -0.0083 -0.0004 0.0009 0.7354 -0.0001 -0.0119 0.0036 0.2594 -0.0324 0.0005 -0.0008 0.1700 -0.0297 0.0009 -0.0008 0.0081 0.0063 0.0016 0.0056 0.0129 -0.0066 0.0230 0.0029 -0.0152 -0.0018 ( 49.72%) -0.7051* C 19 s( 35.92%)p 1.78( 63.98%)d 0.00( 0.10%) -0.0000 0.5991 0.0182 -0.0006 -0.0002 -0.7518 0.0291 0.0035 -0.0002 -0.2352 -0.0230 0.0041 0.0001 -0.1317 -0.0239 0.0036 -0.0006 0.0136 0.0043 0.0067 0.0042 0.0164 -0.0071 0.0149 0.0055 -0.0117 -0.0030 604. (0.30664) BD*( 2) C 18 - C 19 ( 49.41%) 0.7029* C 18 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0025 0.0011 -0.0006 0.0001 0.0705 0.0020 0.0014 -0.0002 -0.6749 -0.0106 -0.0091 -0.0013 0.7340 0.0114 0.0089 0.0011 -0.0110 -0.0032 0.0116 0.0038 0.0003 0.0006 -0.0007 0.0009 -0.0042 0.0000 ( 50.59%) -0.7113* C 19 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 -0.0029 -0.0024 0.0001 0.0003 0.0782 -0.0005 0.0033 0.0007 -0.6708 -0.0059 -0.0091 -0.0015 0.7371 0.0064 0.0100 0.0017 0.0025 0.0050 -0.0056 -0.0054 -0.0032 -0.0001 -0.0090 -0.0016 -0.0110 -0.0022 605. (0.01419) BD*( 1) C 18 - H 21 ( 39.63%) 0.6295* C 18 s( 28.22%)p 2.54( 71.74%)d 0.00( 0.04%) -0.0004 0.5309 0.0172 0.0020 -0.0003 -0.6527 -0.0125 -0.0018 0.0016 0.3636 0.0064 0.0010 -0.0013 0.3987 0.0074 0.0008 -0.0012 -0.0108 -0.0073 -0.0114 -0.0076 0.0058 0.0014 0.0051 0.0037 -0.0021 -0.0015 ( 60.37%) -0.7770* H 21 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0009 0.0008 0.0155 -0.0090 -0.0096 606. (0.01475) BD*( 1) C 19 - H 20 ( 38.99%) 0.6244* C 19 s( 28.22%)p 2.54( 71.73%)d 0.00( 0.05%) 0.0004 -0.5309 0.0188 -0.0010 0.0006 -0.1296 -0.0070 0.0008 0.0026 -0.6247 -0.0084 -0.0008 0.0018 -0.5568 -0.0074 -0.0015 0.0005 -0.0060 -0.0013 -0.0047 -0.0018 -0.0169 -0.0058 0.0056 0.0077 -0.0007 -0.0037 ( 61.01%) -0.7811* H 20 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0017 -0.0004 0.0037 0.0141 0.0128 607. (0.02417) BD*( 1) C 25 - C 26 ( 49.17%) 0.7012* C 25 s( 34.95%)p 1.86( 64.98%)d 0.00( 0.07%) 0.0000 -0.5910 -0.0122 -0.0021 0.0004 -0.1806 0.0006 -0.0016 -0.0004 -0.5697 0.0003 -0.0089 -0.0022 -0.5406 0.0183 0.0005 -0.0016 -0.0074 -0.0016 -0.0070 -0.0012 -0.0104 -0.0137 0.0158 -0.0021 -0.0054 0.0009 ( 50.83%) -0.7129* C 26 s( 35.70%)p 1.80( 64.19%)d 0.00( 0.11%) -0.0001 -0.5974 -0.0057 0.0017 -0.0006 0.1763 -0.0010 -0.0006 0.0003 0.5984 -0.0182 -0.0037 -0.0009 0.5021 0.0153 -0.0054 0.0033 -0.0088 -0.0014 -0.0101 -0.0003 -0.0157 -0.0106 0.0185 -0.0015 -0.0145 0.0042 608. (0.33683) BD*( 2) C 25 - C 26 ( 49.38%) 0.7027* C 25 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 0.0052 0.0031 0.0011 -0.0001 -0.9753 -0.0039 -0.0023 0.0021 0.1552 -0.0004 -0.0006 -0.0005 0.1564 -0.0000 0.0003 -0.0001 -0.0125 -0.0068 0.0007 -0.0051 0.0022 0.0019 -0.0060 -0.0022 0.0005 0.0011 ( 50.62%) -0.7115* C 26 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0002 0.0016 0.0002 0.0001 -0.9751 -0.0044 -0.0033 -0.0032 0.1582 0.0019 -0.0001 0.0005 0.1542 0.0011 0.0011 0.0004 0.0041 0.0021 0.0182 0.0019 -0.0036 -0.0008 0.0042 0.0011 -0.0044 -0.0011 609. (0.02328) BD*( 1) C 25 - C 30 ( 49.47%) 0.7033* C 25 s( 34.09%)p 1.93( 65.83%)d 0.00( 0.08%) 0.0001 -0.5838 -0.0054 -0.0069 -0.0000 0.0957 -0.0040 -0.0009 0.0002 -0.1714 -0.0060 -0.0043 -0.0005 0.7871 -0.0131 0.0016 0.0025 -0.0029 0.0034 -0.0053 -0.0010 0.0080 0.0046 0.0127 -0.0086 -0.0188 -0.0105 ( 50.53%) -0.7109* C 30 s( 36.06%)p 1.77( 63.84%)d 0.00( 0.10%) -0.0001 -0.6005 -0.0061 -0.0003 -0.0002 -0.0920 -0.0041 0.0011 -0.0006 0.2154 -0.0191 0.0001 -0.0012 -0.7636 -0.0011 0.0075 -0.0018 -0.0034 0.0033 -0.0087 0.0004 0.0050 0.0053 0.0122 -0.0072 -0.0247 -0.0065 610. (0.01594) BD*( 1) C 26 - C 27 ( 49.71%) 0.7051* C 26 s( 35.59%)p 1.81( 64.31%)d 0.00( 0.10%) 0.0000 -0.5964 -0.0167 -0.0002 0.0002 -0.0876 0.0101 0.0002 0.0002 -0.7622 0.0279 0.0045 -0.0001 0.2287 0.0346 -0.0057 0.0009 -0.0060 0.0002 -0.0023 0.0029 0.0147 0.0047 0.0243 0.0021 -0.0030 0.0091 ( 50.29%) -0.7091* C 27 s( 35.83%)p 1.79( 64.06%)d 0.00( 0.11%) -0.0001 -0.5985 0.0067 0.0007 -0.0010 0.0802 0.0062 -0.0019 0.0007 0.7474 -0.0025 -0.0119 0.0028 -0.2710 0.0431 -0.0012 0.0012 -0.0088 0.0011 -0.0028 0.0033 0.0063 0.0071 0.0292 0.0002 0.0037 0.0075 611. (0.01497) BD*( 1) C 26 - H 35 ( 38.55%) 0.6209* C 26 s( 28.57%)p 2.50( 71.38%)d 0.00( 0.05%) 0.0004 -0.5342 0.0180 -0.0012 0.0004 -0.0998 -0.0019 -0.0006 -0.0002 0.1833 0.0037 -0.0009 -0.0030 -0.8186 -0.0108 -0.0004 0.0017 0.0004 0.0017 -0.0040 -0.0008 0.0087 0.0035 0.0038 -0.0038 -0.0164 -0.0082 ( 61.45%) -0.7839* H 35 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0017 -0.0004 0.0017 -0.0060 0.0185 612. (0.01655) BD*( 1) C 27 - C 28 ( 50.00%) 0.7071* C 27 s( 35.90%)p 1.78( 63.99%)d 0.00( 0.11%) -0.0000 -0.5990 0.0132 0.0019 0.0007 0.0842 0.0054 -0.0023 0.0006 -0.2110 0.0438 -0.0024 0.0020 0.7656 -0.0106 -0.0102 0.0018 -0.0035 0.0035 -0.0088 0.0009 0.0035 0.0060 0.0114 -0.0074 -0.0271 -0.0050 ( 50.00%) -0.7071* C 28 s( 35.79%)p 1.79( 64.10%)d 0.00( 0.11%) -0.0000 -0.5981 0.0108 0.0013 -0.0000 -0.0990 0.0099 -0.0001 0.0001 0.1540 0.0348 0.0079 0.0018 -0.7780 0.0278 -0.0107 -0.0009 -0.0029 0.0033 -0.0068 0.0001 0.0129 0.0024 0.0143 -0.0086 -0.0233 -0.0064 613. (0.32814) BD*( 2) C 27 - C 28 ( 50.31%) 0.7093* C 27 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0005 0.0007 -0.0010 -0.0001 0.9750 0.0161 0.0143 -0.0000 -0.1600 -0.0029 -0.0032 0.0002 -0.1518 -0.0030 -0.0032 0.0001 -0.0056 0.0007 -0.0126 -0.0066 0.0030 0.0010 -0.0036 -0.0011 0.0033 0.0018 ( 49.69%) -0.7049* C 28 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0009 0.0007 -0.0007 -0.0001 0.9747 0.0184 -0.0128 0.0016 -0.1585 -0.0032 0.0026 -0.0002 -0.1547 -0.0031 0.0028 -0.0000 -0.0115 -0.0024 0.0095 0.0058 0.0004 -0.0006 -0.0020 -0.0000 -0.0030 -0.0014 614. (0.01413) BD*( 1) C 27 - H 34 ( 39.72%) 0.6302* C 27 s( 28.13%)p 2.55( 71.83%)d 0.00( 0.04%) 0.0004 -0.5301 -0.0166 -0.0024 0.0003 -0.1872 -0.0035 -0.0000 0.0005 -0.6071 -0.0112 -0.0016 0.0011 -0.5608 -0.0098 -0.0017 0.0015 -0.0047 -0.0025 -0.0046 -0.0021 -0.0154 -0.0101 0.0059 0.0027 -0.0029 -0.0000 ( 60.28%) -0.7764* H 34 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 -0.0009 0.0044 0.0144 0.0134 615. (0.01650) BD*( 1) C 28 - C 29 ( 50.09%) 0.7077* C 28 s( 35.58%)p 1.81( 64.31%)d 0.00( 0.11%) 0.0000 0.5964 -0.0105 -0.0018 -0.0000 -0.1769 0.0048 -0.0023 -0.0003 -0.5580 -0.0131 -0.0119 -0.0019 -0.5461 0.0431 -0.0036 0.0003 0.0105 0.0002 0.0082 0.0005 0.0152 0.0103 -0.0230 0.0046 0.0055 -0.0017 ( 49.91%) -0.7065* C 29 s( 35.78%)p 1.79( 64.11%)d 0.00( 0.11%) 0.0001 0.5980 -0.0123 -0.0024 -0.0005 0.1824 -0.0038 -0.0024 0.0003 0.5976 -0.0415 -0.0038 -0.0006 0.4985 0.0177 -0.0108 0.0033 0.0091 0.0004 0.0101 -0.0004 0.0169 0.0090 -0.0175 0.0030 0.0141 -0.0051 616. (0.01419) BD*( 1) C 28 - H 33 ( 39.69%) 0.6300* C 28 s( 28.50%)p 2.51( 71.46%)d 0.00( 0.04%) 0.0004 -0.5335 -0.0176 -0.0028 0.0000 -0.0886 -0.0018 0.0002 0.0002 -0.7984 -0.0148 0.0023 0.0018 0.2627 0.0049 -0.0007 -0.0007 -0.0027 -0.0013 0.0016 0.0013 0.0097 0.0059 0.0128 0.0070 0.0078 0.0053 ( 60.31%) -0.7766* H 33 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 -0.0009 0.0021 0.0191 -0.0063 617. (0.01564) BD*( 1) C 29 - C 30 ( 50.40%) 0.7099* C 29 s( 35.89%)p 1.78( 64.00%)d 0.00( 0.11%) 0.0001 0.5990 -0.0086 0.0003 0.0010 -0.0885 0.0102 -0.0002 0.0003 -0.7609 0.0273 0.0083 -0.0020 0.2262 0.0333 -0.0094 0.0037 0.0059 -0.0000 0.0024 -0.0033 -0.0167 -0.0030 -0.0255 -0.0011 0.0028 -0.0103 ( 49.60%) -0.7043* C 30 s( 35.97%)p 1.78( 63.94%)d 0.00( 0.09%) 0.0000 0.5994 0.0179 -0.0001 -0.0002 0.0833 0.0064 -0.0008 0.0001 0.7463 -0.0021 -0.0056 0.0015 -0.2716 0.0417 -0.0031 -0.0002 0.0085 -0.0009 0.0027 -0.0031 -0.0059 -0.0068 -0.0261 -0.0019 -0.0031 -0.0073 618. (0.32288) BD*( 2) C 29 - C 30 ( 50.11%) 0.7079* C 29 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0004 0.0014 -0.0001 0.0002 0.9731 0.0147 0.0130 0.0013 -0.1617 -0.0028 -0.0012 -0.0001 -0.1617 -0.0021 -0.0014 -0.0003 -0.0103 -0.0039 0.0118 0.0027 -0.0002 0.0002 -0.0007 -0.0013 -0.0039 -0.0007 ( 49.89%) -0.7063* C 30 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0001 -0.0027 0.0006 0.0001 0.9716 0.0097 0.0169 0.0033 -0.1680 -0.0024 -0.0046 -0.0008 -0.1643 -0.0023 -0.0017 -0.0003 0.0103 0.0076 0.0054 -0.0021 -0.0028 -0.0008 0.0063 0.0017 -0.0028 0.0010 619. (0.01390) BD*( 1) C 29 - H 32 ( 39.67%) 0.6299* C 29 s( 28.19%)p 2.55( 71.76%)d 0.00( 0.04%) -0.0004 0.5307 0.0172 0.0019 -0.0004 -0.1052 -0.0016 -0.0000 0.0004 0.1857 0.0036 0.0005 -0.0002 -0.8197 -0.0153 -0.0013 0.0022 -0.0011 -0.0014 0.0038 0.0014 -0.0053 -0.0051 0.0007 0.0021 0.0165 0.0092 ( 60.33%) -0.7767* H 32 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0010 0.0008 0.0027 -0.0041 0.0196 620. (0.01554) BD*( 1) C 30 - H 31 ( 39.48%) 0.6283* C 30 s( 27.83%)p 2.59( 72.11%)d 0.00( 0.07%) -0.0004 0.5271 -0.0203 -0.0005 -0.0001 -0.1995 -0.0004 0.0011 0.0015 -0.6052 -0.0137 0.0012 0.0033 -0.5610 0.0007 0.0024 0.0035 0.0073 0.0015 0.0069 0.0011 0.0162 0.0086 -0.0137 0.0018 0.0045 -0.0013 ( 60.52%) -0.7780* H 31 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0010 0.0013 0.0046 0.0113 0.0107 621. (0.00675) BD*( 1) O 36 - H 37 ( 26.16%) 0.5115* O 36 s( 20.62%)p 3.84( 79.08%)d 0.01( 0.30%) -0.0001 0.4540 -0.0047 0.0018 -0.0001 -0.2790 0.0031 0.0009 0.0003 -0.7721 0.0105 -0.0031 0.0009 0.3399 -0.0325 0.0072 0.0006 0.0341 0.0002 -0.0017 -0.0016 -0.0060 -0.0029 -0.0351 -0.0007 -0.0238 -0.0024 ( 73.84%) -0.8593* H 37 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0028 -0.0007 0.0094 0.0200 -0.0028 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 113.5 322.3 -- -- -- 67.8 141.1 1.7 2. BD ( 1) C 1 - C 14 103.1 200.1 102.9 201.3 1.2 78.9 19.6 2.1 4. BD ( 1) C 1 - O 36 5.8 354.7 5.5 338.7 1.6 -- -- -- 6. BD ( 1) C 2 - H 12 73.7 261.9 72.6 261.5 1.2 -- -- -- 7. BD ( 1) C 2 - H 13 175.9 173.7 175.0 161.5 1.3 -- -- -- 8. BD ( 1) C 3 - C 4 109.3 319.9 110.5 318.4 1.9 72.5 143.3 3.7 9. BD ( 1) C 3 - H 10 108.9 77.8 110.5 78.2 1.6 -- -- -- 10. BD ( 1) C 3 - H 11 5.4 34.0 4.8 22.1 1.2 -- -- -- 11. BD ( 1) C 4 - C 5 79.6 17.2 80.1 15.3 1.9 -- -- -- 13. BD ( 2) C 4 - O 9 119.2 256.9 29.8 267.2 89.8 29.5 266.7 90.0 17. BD ( 1) C 14 - C 15 131.1 256.8 131.1 258.5 1.3 -- -- -- 18. BD ( 2) C 14 - C 15 131.1 256.8 42.8 276.4 90.1 137.3 95.8 90.0 20. BD ( 1) C 15 - C 16 101.0 198.3 100.2 197.2 1.3 78.3 19.2 1.1 22. BD ( 1) C 16 - C 17 62.1 151.5 -- -- -- 117.2 332.6 1.2 23. BD ( 2) C 16 - C 17 62.1 151.5 137.2 96.3 90.1 137.0 96.2 90.0 25. BD ( 1) C 17 - C 18 48.7 77.5 48.9 76.0 1.2 -- -- -- 27. BD ( 1) C 18 - C 19 79.2 18.3 79.6 17.3 1.1 101.3 199.5 1.2 28. BD ( 2) C 18 - C 19 79.2 18.3 137.2 96.0 89.8 137.5 96.8 89.7 32. BD ( 2) C 25 - C 26 49.6 73.0 81.0 171.1 90.2 81.1 170.8 90.0 34. BD ( 1) C 26 - C 27 108.2 83.6 109.4 84.0 1.2 72.9 263.4 1.1 36. BD ( 1) C 27 - C 28 165.1 116.4 -- -- -- 15.9 294.2 1.2 37. BD ( 2) C 27 - C 28 165.1 116.4 81.2 170.6 90.0 81.1 170.8 89.9 39. BD ( 1) C 28 - C 29 130.8 252.8 129.7 253.4 1.2 -- -- -- 42. BD ( 2) C 29 - C 30 71.8 263.5 99.3 350.6 90.2 80.6 170.0 89.7 44. BD ( 1) C 30 - H 31 131.5 251.2 130.7 252.2 1.1 -- -- -- 45. BD ( 1) O 36 - H 37 70.8 249.1 68.8 250.2 2.3 -- -- -- 65. LP ( 1) O 9 -- -- 119.4 259.6 -- -- -- -- 66. LP ( 2) O 9 -- -- 86.1 170.1 -- -- -- -- 67. LP ( 1) O 36 -- -- 51.9 66.3 -- -- -- -- 68. LP ( 2) O 36 -- -- 95.1 338.4 -- -- -- -- 594. BD*( 2) C 14 - C 15 131.1 256.8 42.8 276.4 90.1 137.3 95.8 90.0 599. BD*( 2) C 16 - C 17 62.1 151.5 137.2 96.3 90.1 137.0 96.2 90.0 604. BD*( 2) C 18 - C 19 79.2 18.3 137.2 96.0 89.8 137.5 96.8 89.7 608. BD*( 2) C 25 - C 26 49.6 73.0 81.0 171.1 90.2 81.1 170.8 90.0 613. BD*( 2) C 27 - C 28 165.1 116.4 81.2 170.6 90.0 81.1 170.8 89.9 618. BD*( 2) C 29 - C 30 71.8 263.5 99.3 350.6 90.2 80.6 170.0 89.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 /113. RY*( 1) C 3 0.53 1.47 0.025 1. BD ( 1) C 1 - C 2 /237. RY*( 2) C 14 1.58 1.69 0.047 1. BD ( 1) C 1 - C 2 /394. RY*( 2) C 25 0.79 1.77 0.033 1. BD ( 1) C 1 - C 2 /395. RY*( 3) C 25 0.57 1.38 0.025 1. BD ( 1) C 1 - C 2 /550. RY*( 1) O 36 0.86 1.34 0.030 1. BD ( 1) C 1 - C 2 /578. BD*( 1) C 1 - C 14 0.94 1.00 0.027 1. BD ( 1) C 1 - C 2 /579. BD*( 1) C 1 - C 25 1.51 1.00 0.035 1. BD ( 1) C 1 - C 2 /581. BD*( 1) C 2 - C 3 0.90 1.00 0.027 1. BD ( 1) C 1 - C 2 /584. BD*( 1) C 3 - C 4 1.41 1.00 0.034 1. BD ( 1) C 1 - C 2 /595. BD*( 1) C 14 - C 19 2.64 1.17 0.050 1. BD ( 1) C 1 - C 2 /607. BD*( 1) C 25 - C 26 1.41 1.18 0.036 1. BD ( 1) C 1 - C 2 /608. BD*( 2) C 25 - C 26 2.03 0.64 0.035 2. BD ( 1) C 1 - C 14 / 93. RY*( 3) C 2 1.15 1.52 0.038 2. BD ( 1) C 1 - C 14 /258. RY*( 1) C 15 1.52 1.97 0.049 2. BD ( 1) C 1 - C 14 /346. RY*( 1) C 19 1.60 1.96 0.050 2. BD ( 1) C 1 - C 14 /394. RY*( 2) C 25 0.53 1.78 0.028 2. BD ( 1) C 1 - C 14 /395. RY*( 3) C 25 0.88 1.39 0.031 2. BD ( 1) C 1 - C 14 /577. BD*( 1) C 1 - C 2 0.89 0.98 0.026 2. BD ( 1) C 1 - C 14 /579. BD*( 1) C 1 - C 25 1.60 1.01 0.036 2. BD ( 1) C 1 - C 14 /581. BD*( 1) C 2 - C 3 1.79 1.01 0.038 2. BD ( 1) C 1 - C 14 /593. BD*( 1) C 14 - C 15 2.08 1.19 0.044 2. BD ( 1) C 1 - C 14 /595. BD*( 1) C 14 - C 19 1.74 1.18 0.041 2. BD ( 1) C 1 - C 14 /596. BD*( 1) C 15 - C 16 2.10 1.19 0.045 2. BD ( 1) C 1 - C 14 /603. BD*( 1) C 18 - C 19 2.28 1.19 0.047 2. BD ( 1) C 1 - C 14 /607. BD*( 1) C 25 - C 26 1.83 1.19 0.042 2. BD ( 1) C 1 - C 14 /608. BD*( 2) C 25 - C 26 1.52 0.66 0.031 3. BD ( 1) C 1 - C 25 / 92. RY*( 2) C 2 0.99 1.44 0.034 3. BD ( 1) C 1 - C 25 /237. RY*( 2) C 14 0.66 1.70 0.030 3. BD ( 1) C 1 - C 25 /238. RY*( 3) C 14 0.56 1.57 0.027 3. BD ( 1) C 1 - C 25 /412. RY*( 20) C 25 0.54 15.10 0.081 3. BD ( 1) C 1 - C 25 /415. RY*( 1) C 26 1.97 1.99 0.056 3. BD ( 1) C 1 - C 25 /503. RY*( 1) C 30 1.55 2.04 0.051 3. BD ( 1) C 1 - C 25 /551. RY*( 2) O 36 0.51 1.70 0.026 3. BD ( 1) C 1 - C 25 /577. BD*( 1) C 1 - C 2 1.05 0.98 0.029 3. BD ( 1) C 1 - C 25 /578. BD*( 1) C 1 - C 14 1.42 1.01 0.034 3. BD ( 1) C 1 - C 25 /582. BD*( 1) C 2 - H 12 1.55 1.02 0.036 3. BD ( 1) C 1 - C 25 /593. BD*( 1) C 14 - C 15 1.69 1.18 0.040 3. BD ( 1) C 1 - C 25 /594. BD*( 2) C 14 - C 15 1.68 0.65 0.032 3. BD ( 1) C 1 - C 25 /607. BD*( 1) C 25 - C 26 2.08 1.19 0.045 3. BD ( 1) C 1 - C 25 /609. BD*( 1) C 25 - C 30 1.78 1.18 0.041 3. BD ( 1) C 1 - C 25 /610. BD*( 1) C 26 - C 27 2.12 1.19 0.045 3. BD ( 1) C 1 - C 25 /617. BD*( 1) C 29 - C 30 2.30 1.19 0.047 3. BD ( 1) C 1 - C 25 /621. BD*( 1) O 36 - H 37 1.66 1.04 0.037 4. BD ( 1) C 1 - O 36 / 69. RY*( 1) C 1 0.50 1.85 0.027 4. BD ( 1) C 1 - O 36 /394. RY*( 2) C 25 0.64 1.98 0.032 4. BD ( 1) C 1 - O 36 /583. BD*( 1) C 2 - H 13 1.19 1.23 0.034 4. BD ( 1) C 1 - O 36 /593. BD*( 1) C 14 - C 15 1.23 1.39 0.037 4. BD ( 1) C 1 - O 36 /594. BD*( 2) C 14 - C 15 0.95 0.86 0.028 4. BD ( 1) C 1 - O 36 /609. BD*( 1) C 25 - C 30 2.21 1.39 0.050 5. BD ( 1) C 2 - C 3 / 69. RY*( 1) C 1 1.25 1.64 0.040 5. BD ( 1) C 2 - C 3 /135. RY*( 1) C 4 1.25 1.50 0.039 5. BD ( 1) C 2 - C 3 /577. BD*( 1) C 1 - C 2 0.88 0.98 0.026 5. BD ( 1) C 2 - C 3 /578. BD*( 1) C 1 - C 14 2.22 1.01 0.042 5. BD ( 1) C 2 - C 3 /582. BD*( 1) C 2 - H 12 0.56 1.02 0.021 5. BD ( 1) C 2 - C 3 /583. BD*( 1) C 2 - H 13 0.55 1.02 0.021 5. BD ( 1) C 2 - C 3 /584. BD*( 1) C 3 - C 4 0.84 1.01 0.026 5. BD ( 1) C 2 - C 3 /585. BD*( 1) C 3 - H 10 0.71 1.00 0.024 5. BD ( 1) C 2 - C 3 /586. BD*( 1) C 3 - H 11 0.70 1.00 0.024 5. BD ( 1) C 2 - C 3 /587. BD*( 1) C 4 - C 5 2.35 0.99 0.044 6. BD ( 1) C 2 - H 12 / 70. RY*( 2) C 1 0.70 1.65 0.031 6. BD ( 1) C 2 - H 12 /115. RY*( 3) C 3 0.64 1.37 0.027 6. BD ( 1) C 2 - H 12 /579. BD*( 1) C 1 - C 25 3.64 0.88 0.051 6. BD ( 1) C 2 - H 12 /585. BD*( 1) C 3 - H 10 3.15 0.88 0.047 7. BD ( 1) C 2 - H 13 /580. BD*( 1) C 1 - O 36 4.91 0.76 0.055 7. BD ( 1) C 2 - H 13 /586. BD*( 1) C 3 - H 11 3.02 0.88 0.046 8. BD ( 1) C 3 - C 4 / 91. RY*( 1) C 2 0.86 1.46 0.032 8. BD ( 1) C 3 - C 4 /157. RY*( 1) C 5 1.34 1.45 0.039 8. BD ( 1) C 3 - C 4 /194. RY*( 1) O 9 1.31 1.44 0.039 8. BD ( 1) C 3 - C 4 /577. BD*( 1) C 1 - C 2 1.92 1.00 0.039 8. BD ( 1) C 3 - C 4 /581. BD*( 1) C 2 - C 3 0.84 1.03 0.026 8. BD ( 1) C 3 - C 4 /588. BD*( 1) C 4 - O 9 0.65 1.25 0.026 8. BD ( 1) C 3 - C 4 /590. BD*( 1) C 5 - H 6 1.00 1.03 0.029 9. BD ( 1) C 3 - H 10 / 92. RY*( 2) C 2 0.83 1.32 0.030 9. BD ( 1) C 3 - H 10 /582. BD*( 1) C 2 - H 12 2.65 0.91 0.044 9. BD ( 1) C 3 - H 10 /588. BD*( 1) C 4 - O 9 2.55 1.12 0.048 9. BD ( 1) C 3 - H 10 /589. BD*( 2) C 4 - O 9 4.74 0.52 0.045 10. BD ( 1) C 3 - H 11 / 91. RY*( 1) C 2 0.56 1.33 0.024 10. BD ( 1) C 3 - H 11 /583. BD*( 1) C 2 - H 13 2.77 0.90 0.045 10. BD ( 1) C 3 - H 11 /588. BD*( 1) C 4 - O 9 1.87 1.12 0.041 10. BD ( 1) C 3 - H 11 /589. BD*( 2) C 4 - O 9 6.17 0.51 0.051 11. BD ( 1) C 4 - C 5 /114. RY*( 2) C 3 1.47 1.57 0.043 11. BD ( 1) C 4 - C 5 /194. RY*( 1) O 9 1.07 1.45 0.035 11. BD ( 1) C 4 - C 5 /581. BD*( 1) C 2 - C 3 1.74 1.04 0.038 12. BD ( 1) C 4 - O 9 /135. RY*( 1) C 4 1.72 1.98 0.052 12. BD ( 1) C 4 - O 9 /584. BD*( 1) C 3 - C 4 0.74 1.48 0.030 12. BD ( 1) C 4 - O 9 /587. BD*( 1) C 4 - C 5 0.65 1.47 0.028 13. BD ( 2) C 4 - O 9 /585. BD*( 1) C 3 - H 10 1.38 0.77 0.029 13. BD ( 2) C 4 - O 9 /586. BD*( 1) C 3 - H 11 1.64 0.77 0.032 13. BD ( 2) C 4 - O 9 /591. BD*( 1) C 5 - H 7 1.75 0.76 0.033 13. BD ( 2) C 4 - O 9 /592. BD*( 1) C 5 - H 8 1.31 0.76 0.028 14. BD ( 1) C 5 - H 6 /584. BD*( 1) C 3 - C 4 3.48 0.91 0.051 14. BD ( 1) C 5 - H 6 /588. BD*( 1) C 4 - O 9 0.77 1.13 0.026 15. BD ( 1) C 5 - H 7 /588. BD*( 1) C 4 - O 9 1.49 1.13 0.037 15. BD ( 1) C 5 - H 7 /589. BD*( 2) C 4 - O 9 6.08 0.53 0.052 16. BD ( 1) C 5 - H 8 /588. BD*( 1) C 4 - O 9 2.70 1.14 0.050 16. BD ( 1) C 5 - H 8 /589. BD*( 2) C 4 - O 9 3.91 0.53 0.041 17. BD ( 1) C 14 - C 15 / 69. RY*( 1) C 1 0.58 1.72 0.028 17. BD ( 1) C 14 - C 15 / 70. RY*( 2) C 1 0.79 1.86 0.034 17. BD ( 1) C 14 - C 15 / 93. RY*( 3) C 2 0.72 1.60 0.030 17. BD ( 1) C 14 - C 15 /280. RY*( 1) C 16 1.56 1.95 0.050 17. BD ( 1) C 14 - C 15 /281. RY*( 2) C 16 1.38 2.01 0.047 17. BD ( 1) C 14 - C 15 /346. RY*( 1) C 19 1.11 2.05 0.043 17. BD ( 1) C 14 - C 15 /578. BD*( 1) C 1 - C 14 2.02 1.09 0.042 17. BD ( 1) C 14 - C 15 /579. BD*( 1) C 1 - C 25 0.64 1.09 0.024 17. BD ( 1) C 14 - C 15 /580. BD*( 1) C 1 - O 36 0.65 0.96 0.022 17. BD ( 1) C 14 - C 15 /595. BD*( 1) C 14 - C 19 3.63 1.26 0.060 17. BD ( 1) C 14 - C 15 /596. BD*( 1) C 15 - C 16 3.34 1.27 0.058 17. BD ( 1) C 14 - C 15 /597. BD*( 1) C 15 - H 24 1.33 1.14 0.035 17. BD ( 1) C 14 - C 15 /600. BD*( 1) C 16 - H 23 2.10 1.13 0.044 17. BD ( 1) C 14 - C 15 /606. BD*( 1) C 19 - H 20 2.52 1.15 0.048 18. BD ( 2) C 14 - C 15 /282. RY*( 3) C 16 1.64 0.70 0.033 18. BD ( 2) C 14 - C 15 /348. RY*( 3) C 19 1.36 1.07 0.037 18. BD ( 2) C 14 - C 15 /579. BD*( 1) C 1 - C 25 2.44 0.65 0.038 18. BD ( 2) C 14 - C 15 /580. BD*( 1) C 1 - O 36 3.87 0.52 0.043 18. BD ( 2) C 14 - C 15 /599. BD*( 2) C 16 - C 17 19.85 0.29 0.067 18. BD ( 2) C 14 - C 15 /604. BD*( 2) C 18 - C 19 19.28 0.29 0.067 19. BD ( 1) C 14 - C 19 / 69. RY*( 1) C 1 2.18 1.71 0.055 19. BD ( 1) C 14 - C 19 /258. RY*( 1) C 15 0.98 2.04 0.040 19. BD ( 1) C 14 - C 19 /259. RY*( 2) C 15 0.63 2.16 0.033 19. BD ( 1) C 14 - C 19 /324. RY*( 1) C 18 1.51 1.94 0.049 19. BD ( 1) C 14 - C 19 /325. RY*( 2) C 18 1.54 2.01 0.050 19. BD ( 1) C 14 - C 19 /577. BD*( 1) C 1 - C 2 1.68 1.06 0.038 19. BD ( 1) C 14 - C 19 /578. BD*( 1) C 1 - C 14 1.76 1.08 0.039 19. BD ( 1) C 14 - C 19 /593. BD*( 1) C 14 - C 15 3.46 1.26 0.059 19. BD ( 1) C 14 - C 19 /597. BD*( 1) C 15 - H 24 2.92 1.13 0.051 19. BD ( 1) C 14 - C 19 /603. BD*( 1) C 18 - C 19 3.20 1.27 0.057 19. BD ( 1) C 14 - C 19 /605. BD*( 1) C 18 - H 21 2.25 1.12 0.045 19. BD ( 1) C 14 - C 19 /606. BD*( 1) C 19 - H 20 1.12 1.14 0.032 20. BD ( 1) C 15 - C 16 /236. RY*( 1) C 14 1.34 2.03 0.047 20. BD ( 1) C 15 - C 16 /237. RY*( 2) C 14 0.76 1.78 0.033 20. BD ( 1) C 15 - C 16 /239. RY*( 4) C 14 0.68 1.83 0.032 20. BD ( 1) C 15 - C 16 /302. RY*( 1) C 17 1.13 1.98 0.042 20. BD ( 1) C 15 - C 16 /303. RY*( 2) C 17 1.31 2.02 0.046 20. BD ( 1) C 15 - C 16 /578. BD*( 1) C 1 - C 14 4.07 1.09 0.060 20. BD ( 1) C 15 - C 16 /593. BD*( 1) C 14 - C 15 3.87 1.27 0.062 20. BD ( 1) C 15 - C 16 /597. BD*( 1) C 15 - H 24 1.03 1.14 0.031 20. BD ( 1) C 15 - C 16 /598. BD*( 1) C 16 - C 17 2.81 1.27 0.053 20. BD ( 1) C 15 - C 16 /600. BD*( 1) C 16 - H 23 0.93 1.13 0.029 20. BD ( 1) C 15 - C 16 /602. BD*( 1) C 17 - H 22 2.50 1.13 0.048 21. BD ( 1) C 15 - H 24 /236. RY*( 1) C 14 1.88 1.85 0.053 21. BD ( 1) C 15 - H 24 /243. RY*( 8) C 14 0.60 3.24 0.040 21. BD ( 1) C 15 - H 24 /280. RY*( 1) C 16 1.19 1.76 0.041 21. BD ( 1) C 15 - H 24 /593. BD*( 1) C 14 - C 15 0.94 1.09 0.029 21. BD ( 1) C 15 - H 24 /595. BD*( 1) C 14 - C 19 4.76 1.08 0.064 21. BD ( 1) C 15 - H 24 /596. BD*( 1) C 15 - C 16 0.64 1.09 0.024 21. BD ( 1) C 15 - H 24 /598. BD*( 1) C 16 - C 17 3.69 1.09 0.057 21. BD ( 1) C 15 - H 24 /600. BD*( 1) C 16 - H 23 0.53 0.95 0.020 22. BD ( 1) C 16 - C 17 /258. RY*( 1) C 15 1.22 2.05 0.045 22. BD ( 1) C 16 - C 17 /259. RY*( 2) C 15 1.39 2.17 0.049 22. BD ( 1) C 16 - C 17 /324. RY*( 1) C 18 1.28 1.95 0.045 22. BD ( 1) C 16 - C 17 /325. RY*( 2) C 18 1.29 2.03 0.046 22. BD ( 1) C 16 - C 17 /596. BD*( 1) C 15 - C 16 2.79 1.27 0.053 22. BD ( 1) C 16 - C 17 /597. BD*( 1) C 15 - H 24 2.48 1.14 0.048 22. BD ( 1) C 16 - C 17 /600. BD*( 1) C 16 - H 23 1.01 1.13 0.030 22. BD ( 1) C 16 - C 17 /601. BD*( 1) C 17 - C 18 2.74 1.27 0.053 22. BD ( 1) C 16 - C 17 /602. BD*( 1) C 17 - H 22 1.00 1.14 0.030 22. BD ( 1) C 16 - C 17 /605. BD*( 1) C 18 - H 21 2.53 1.13 0.048 23. BD ( 2) C 16 - C 17 /262. RY*( 5) C 15 0.67 2.17 0.037 23. BD ( 2) C 16 - C 17 /326. RY*( 3) C 18 1.09 0.68 0.027 23. BD ( 2) C 16 - C 17 /594. BD*( 2) C 14 - C 15 19.88 0.29 0.068 23. BD ( 2) C 16 - C 17 /604. BD*( 2) C 18 - C 19 19.51 0.29 0.067 24. BD ( 1) C 16 - H 23 /258. RY*( 1) C 15 1.52 1.87 0.048 24. BD ( 1) C 16 - H 23 /302. RY*( 1) C 17 1.40 1.80 0.045 24. BD ( 1) C 16 - H 23 /593. BD*( 1) C 14 - C 15 4.12 1.09 0.060 24. BD ( 1) C 16 - H 23 /596. BD*( 1) C 15 - C 16 0.54 1.09 0.022 24. BD ( 1) C 16 - H 23 /597. BD*( 1) C 15 - H 24 0.51 0.96 0.020 24. BD ( 1) C 16 - H 23 /598. BD*( 1) C 16 - C 17 0.60 1.09 0.023 24. BD ( 1) C 16 - H 23 /601. BD*( 1) C 17 - C 18 3.74 1.08 0.057 25. BD ( 1) C 17 - C 18 /280. RY*( 1) C 16 1.21 1.94 0.043 25. BD ( 1) C 17 - C 18 /281. RY*( 2) C 16 1.39 2.01 0.047 25. BD ( 1) C 17 - C 18 /346. RY*( 1) C 19 1.01 2.04 0.041 25. BD ( 1) C 17 - C 18 /347. RY*( 2) C 19 1.86 1.77 0.051 25. BD ( 1) C 17 - C 18 /598. BD*( 1) C 16 - C 17 2.75 1.27 0.053 25. BD ( 1) C 17 - C 18 /600. BD*( 1) C 16 - H 23 2.60 1.13 0.048 25. BD ( 1) C 17 - C 18 /602. BD*( 1) C 17 - H 22 0.96 1.13 0.029 25. BD ( 1) C 17 - C 18 /603. BD*( 1) C 18 - C 19 2.84 1.28 0.054 25. BD ( 1) C 17 - C 18 /605. BD*( 1) C 18 - H 21 0.96 1.13 0.029 25. BD ( 1) C 17 - C 18 /606. BD*( 1) C 19 - H 20 2.57 1.14 0.048 26. BD ( 1) C 17 - H 22 /280. RY*( 1) C 16 1.53 1.76 0.047 26. BD ( 1) C 17 - H 22 /324. RY*( 1) C 18 1.49 1.77 0.046 26. BD ( 1) C 17 - H 22 /596. BD*( 1) C 15 - C 16 3.89 1.09 0.058 26. BD ( 1) C 17 - H 22 /598. BD*( 1) C 16 - C 17 0.63 1.09 0.023 26. BD ( 1) C 17 - H 22 /601. BD*( 1) C 17 - C 18 0.57 1.09 0.022 26. BD ( 1) C 17 - H 22 /603. BD*( 1) C 18 - C 19 3.75 1.10 0.057 27. BD ( 1) C 18 - C 19 /236. RY*( 1) C 14 1.37 2.03 0.047 27. BD ( 1) C 18 - C 19 /237. RY*( 2) C 14 0.95 1.79 0.037 27. BD ( 1) C 18 - C 19 /302. RY*( 1) C 17 1.13 1.98 0.042 27. BD ( 1) C 18 - C 19 /303. RY*( 2) C 17 1.33 2.03 0.047 27. BD ( 1) C 18 - C 19 /578. BD*( 1) C 1 - C 14 3.44 1.09 0.055 27. BD ( 1) C 18 - C 19 /595. BD*( 1) C 14 - C 19 3.71 1.26 0.061 27. BD ( 1) C 18 - C 19 /601. BD*( 1) C 17 - C 18 2.79 1.27 0.053 27. BD ( 1) C 18 - C 19 /602. BD*( 1) C 17 - H 22 2.45 1.13 0.047 27. BD ( 1) C 18 - C 19 /605. BD*( 1) C 18 - H 21 1.00 1.13 0.030 27. BD ( 1) C 18 - C 19 /606. BD*( 1) C 19 - H 20 1.07 1.15 0.031 28. BD ( 2) C 18 - C 19 /304. RY*( 3) C 17 1.19 0.66 0.027 28. BD ( 2) C 18 - C 19 /594. BD*( 2) C 14 - C 15 20.48 0.28 0.068 28. BD ( 2) C 18 - C 19 /599. BD*( 2) C 16 - C 17 20.33 0.28 0.068 29. BD ( 1) C 18 - H 21 /302. RY*( 1) C 17 1.37 1.80 0.044 29. BD ( 1) C 18 - H 21 /346. RY*( 1) C 19 1.54 1.86 0.048 29. BD ( 1) C 18 - H 21 /595. BD*( 1) C 14 - C 19 4.19 1.08 0.060 29. BD ( 1) C 18 - H 21 /598. BD*( 1) C 16 - C 17 3.64 1.09 0.056 29. BD ( 1) C 18 - H 21 /601. BD*( 1) C 17 - C 18 0.54 1.08 0.022 29. BD ( 1) C 18 - H 21 /603. BD*( 1) C 18 - C 19 0.62 1.09 0.023 29. BD ( 1) C 18 - H 21 /606. BD*( 1) C 19 - H 20 0.52 0.96 0.020 30. BD ( 1) C 19 - H 20 /236. RY*( 1) C 14 1.75 1.85 0.051 30. BD ( 1) C 19 - H 20 /324. RY*( 1) C 18 1.18 1.76 0.041 30. BD ( 1) C 19 - H 20 /593. BD*( 1) C 14 - C 15 4.91 1.08 0.065 30. BD ( 1) C 19 - H 20 /595. BD*( 1) C 14 - C 19 0.86 1.07 0.027 30. BD ( 1) C 19 - H 20 /601. BD*( 1) C 17 - C 18 3.79 1.08 0.057 30. BD ( 1) C 19 - H 20 /603. BD*( 1) C 18 - C 19 0.71 1.09 0.025 30. BD ( 1) C 19 - H 20 /605. BD*( 1) C 18 - H 21 0.56 0.94 0.020 31. BD ( 1) C 25 - C 26 / 69. RY*( 1) C 1 1.41 1.72 0.044 31. BD ( 1) C 25 - C 26 / 73. RY*( 5) C 1 0.63 2.19 0.033 31. BD ( 1) C 25 - C 26 /437. RY*( 1) C 27 1.39 1.95 0.047 31. BD ( 1) C 25 - C 26 /438. RY*( 2) C 27 1.34 2.01 0.047 31. BD ( 1) C 25 - C 26 /503. RY*( 1) C 30 0.83 2.12 0.038 31. BD ( 1) C 25 - C 26 /504. RY*( 2) C 30 0.51 1.97 0.028 31. BD ( 1) C 25 - C 26 /577. BD*( 1) C 1 - C 2 0.57 1.06 0.022 31. BD ( 1) C 25 - C 26 /578. BD*( 1) C 1 - C 14 0.74 1.09 0.025 31. BD ( 1) C 25 - C 26 /579. BD*( 1) C 1 - C 25 2.03 1.09 0.042 31. BD ( 1) C 25 - C 26 /609. BD*( 1) C 25 - C 30 3.62 1.26 0.060 31. BD ( 1) C 25 - C 26 /610. BD*( 1) C 26 - C 27 3.17 1.27 0.057 31. BD ( 1) C 25 - C 26 /611. BD*( 1) C 26 - H 35 1.28 1.15 0.034 31. BD ( 1) C 25 - C 26 /614. BD*( 1) C 27 - H 34 2.15 1.13 0.044 31. BD ( 1) C 25 - C 26 /620. BD*( 1) C 30 - H 31 2.84 1.13 0.051 32. BD ( 2) C 25 - C 26 /439. RY*( 3) C 27 1.62 0.69 0.033 32. BD ( 2) C 25 - C 26 /505. RY*( 3) C 30 1.55 1.05 0.039 32. BD ( 2) C 25 - C 26 /577. BD*( 1) C 1 - C 2 2.60 0.62 0.039 32. BD ( 2) C 25 - C 26 /578. BD*( 1) C 1 - C 14 2.30 0.64 0.037 32. BD ( 2) C 25 - C 26 /613. BD*( 2) C 27 - C 28 20.59 0.28 0.068 32. BD ( 2) C 25 - C 26 /618. BD*( 2) C 29 - C 30 19.91 0.28 0.067 33. BD ( 1) C 25 - C 30 / 69. RY*( 1) C 1 2.15 1.71 0.054 33. BD ( 1) C 25 - C 30 /415. RY*( 1) C 26 1.23 2.07 0.045 33. BD ( 1) C 25 - C 30 /481. RY*( 1) C 29 1.46 1.94 0.048 33. BD ( 1) C 25 - C 30 /482. RY*( 2) C 29 1.51 1.98 0.049 33. BD ( 1) C 25 - C 30 /579. BD*( 1) C 1 - C 25 1.76 1.08 0.039 33. BD ( 1) C 25 - C 30 /580. BD*( 1) C 1 - O 36 1.64 0.95 0.035 33. BD ( 1) C 25 - C 30 /607. BD*( 1) C 25 - C 26 3.55 1.27 0.060 33. BD ( 1) C 25 - C 30 /611. BD*( 1) C 26 - H 35 2.69 1.15 0.050 33. BD ( 1) C 25 - C 30 /617. BD*( 1) C 29 - C 30 3.39 1.27 0.059 33. BD ( 1) C 25 - C 30 /619. BD*( 1) C 29 - H 32 2.19 1.13 0.045 33. BD ( 1) C 25 - C 30 /620. BD*( 1) C 30 - H 31 1.17 1.13 0.033 34. BD ( 1) C 26 - C 27 /393. RY*( 1) C 25 1.63 1.91 0.050 34. BD ( 1) C 26 - C 27 /394. RY*( 2) C 25 0.51 1.85 0.028 34. BD ( 1) C 26 - C 27 /396. RY*( 4) C 25 0.82 1.66 0.033 34. BD ( 1) C 26 - C 27 /459. RY*( 1) C 28 1.13 1.97 0.042 34. BD ( 1) C 26 - C 27 /460. RY*( 2) C 28 1.36 2.03 0.047 34. BD ( 1) C 26 - C 27 /579. BD*( 1) C 1 - C 25 3.96 1.08 0.059 34. BD ( 1) C 26 - C 27 /607. BD*( 1) C 25 - C 26 3.81 1.27 0.062 34. BD ( 1) C 26 - C 27 /611. BD*( 1) C 26 - H 35 1.04 1.15 0.031 34. BD ( 1) C 26 - C 27 /612. BD*( 1) C 27 - C 28 2.78 1.27 0.053 34. BD ( 1) C 26 - C 27 /614. BD*( 1) C 27 - H 34 0.93 1.13 0.029 34. BD ( 1) C 26 - C 27 /616. BD*( 1) C 28 - H 33 2.50 1.13 0.048 35. BD ( 1) C 26 - H 35 /393. RY*( 1) C 25 1.94 1.72 0.052 35. BD ( 1) C 26 - H 35 /437. RY*( 1) C 27 1.11 1.76 0.040 35. BD ( 1) C 26 - H 35 /607. BD*( 1) C 25 - C 26 1.03 1.08 0.030 35. BD ( 1) C 26 - H 35 /609. BD*( 1) C 25 - C 30 4.94 1.07 0.065 35. BD ( 1) C 26 - H 35 /610. BD*( 1) C 26 - C 27 0.68 1.08 0.024 35. BD ( 1) C 26 - H 35 /612. BD*( 1) C 27 - C 28 3.74 1.08 0.057 35. BD ( 1) C 26 - H 35 /614. BD*( 1) C 27 - H 34 0.55 0.94 0.020 36. BD ( 1) C 27 - C 28 /415. RY*( 1) C 26 0.90 2.07 0.039 36. BD ( 1) C 27 - C 28 /416. RY*( 2) C 26 1.94 1.82 0.053 36. BD ( 1) C 27 - C 28 /481. RY*( 1) C 29 1.22 1.95 0.044 36. BD ( 1) C 27 - C 28 /482. RY*( 2) C 29 1.33 1.99 0.046 36. BD ( 1) C 27 - C 28 /610. BD*( 1) C 26 - C 27 2.79 1.27 0.053 36. BD ( 1) C 27 - C 28 /611. BD*( 1) C 26 - H 35 2.43 1.15 0.047 36. BD ( 1) C 27 - C 28 /614. BD*( 1) C 27 - H 34 0.99 1.13 0.030 36. BD ( 1) C 27 - C 28 /615. BD*( 1) C 28 - C 29 2.77 1.27 0.053 36. BD ( 1) C 27 - C 28 /616. BD*( 1) C 28 - H 33 1.01 1.13 0.030 36. BD ( 1) C 27 - C 28 /619. BD*( 1) C 29 - H 32 2.56 1.13 0.048 37. BD ( 2) C 27 - C 28 /419. RY*( 5) C 26 0.70 2.18 0.038 37. BD ( 2) C 27 - C 28 /483. RY*( 3) C 29 0.94 0.69 0.025 37. BD ( 2) C 27 - C 28 /608. BD*( 2) C 25 - C 26 19.41 0.29 0.067 37. BD ( 2) C 27 - C 28 /618. BD*( 2) C 29 - C 30 20.50 0.28 0.068 38. BD ( 1) C 27 - H 34 /415. RY*( 1) C 26 1.54 1.89 0.048 38. BD ( 1) C 27 - H 34 /420. RY*( 6) C 26 0.70 3.06 0.041 38. BD ( 1) C 27 - H 34 /459. RY*( 1) C 28 1.41 1.79 0.045 38. BD ( 1) C 27 - H 34 /607. BD*( 1) C 25 - C 26 4.16 1.09 0.060 38. BD ( 1) C 27 - H 34 /610. BD*( 1) C 26 - C 27 0.56 1.09 0.022 38. BD ( 1) C 27 - H 34 /612. BD*( 1) C 27 - C 28 0.56 1.09 0.022 38. BD ( 1) C 27 - H 34 /615. BD*( 1) C 28 - C 29 3.75 1.08 0.057 39. BD ( 1) C 28 - C 29 /437. RY*( 1) C 27 1.30 1.95 0.045 39. BD ( 1) C 28 - C 29 /438. RY*( 2) C 27 1.30 2.01 0.046 39. BD ( 1) C 28 - C 29 /503. RY*( 1) C 30 1.20 2.12 0.045 39. BD ( 1) C 28 - C 29 /504. RY*( 2) C 30 1.49 1.97 0.049 39. BD ( 1) C 28 - C 29 /612. BD*( 1) C 27 - C 28 2.76 1.27 0.053 39. BD ( 1) C 28 - C 29 /614. BD*( 1) C 27 - H 34 2.59 1.13 0.048 39. BD ( 1) C 28 - C 29 /616. BD*( 1) C 28 - H 33 0.96 1.13 0.030 39. BD ( 1) C 28 - C 29 /617. BD*( 1) C 29 - C 30 2.88 1.27 0.054 39. BD ( 1) C 28 - C 29 /619. BD*( 1) C 29 - H 32 0.98 1.13 0.030 39. BD ( 1) C 28 - C 29 /620. BD*( 1) C 30 - H 31 2.64 1.13 0.049 40. BD ( 1) C 28 - H 33 /437. RY*( 1) C 27 1.50 1.77 0.046 40. BD ( 1) C 28 - H 33 /481. RY*( 1) C 29 1.55 1.77 0.047 40. BD ( 1) C 28 - H 33 /610. BD*( 1) C 26 - C 27 3.82 1.09 0.058 40. BD ( 1) C 28 - H 33 /612. BD*( 1) C 27 - C 28 0.63 1.09 0.023 40. BD ( 1) C 28 - H 33 /615. BD*( 1) C 28 - C 29 0.58 1.09 0.022 40. BD ( 1) C 28 - H 33 /617. BD*( 1) C 29 - C 30 3.79 1.09 0.057 41. BD ( 1) C 29 - C 30 /393. RY*( 1) C 25 1.21 1.91 0.043 41. BD ( 1) C 29 - C 30 /394. RY*( 2) C 25 1.57 1.86 0.048 41. BD ( 1) C 29 - C 30 /459. RY*( 1) C 28 1.17 1.97 0.043 41. BD ( 1) C 29 - C 30 /460. RY*( 2) C 28 1.32 2.03 0.047 41. BD ( 1) C 29 - C 30 /579. BD*( 1) C 1 - C 25 3.58 1.09 0.056 41. BD ( 1) C 29 - C 30 /609. BD*( 1) C 25 - C 30 3.91 1.27 0.063 41. BD ( 1) C 29 - C 30 /615. BD*( 1) C 28 - C 29 2.78 1.27 0.053 41. BD ( 1) C 29 - C 30 /616. BD*( 1) C 28 - H 33 2.45 1.13 0.047 41. BD ( 1) C 29 - C 30 /619. BD*( 1) C 29 - H 32 0.97 1.13 0.030 41. BD ( 1) C 29 - C 30 /620. BD*( 1) C 30 - H 31 1.06 1.13 0.031 42. BD ( 2) C 29 - C 30 /395. RY*( 3) C 25 0.74 1.03 0.027 42. BD ( 2) C 29 - C 30 /461. RY*( 3) C 28 1.11 0.66 0.026 42. BD ( 2) C 29 - C 30 /608. BD*( 2) C 25 - C 26 20.82 0.29 0.070 42. BD ( 2) C 29 - C 30 /613. BD*( 2) C 27 - C 28 19.89 0.28 0.067 43. BD ( 1) C 29 - H 32 /459. RY*( 1) C 28 1.39 1.79 0.045 43. BD ( 1) C 29 - H 32 /503. RY*( 1) C 30 1.61 1.94 0.050 43. BD ( 1) C 29 - H 32 /508. RY*( 6) C 30 0.51 2.90 0.035 43. BD ( 1) C 29 - H 32 /609. BD*( 1) C 25 - C 30 4.27 1.08 0.061 43. BD ( 1) C 29 - H 32 /612. BD*( 1) C 27 - C 28 3.66 1.09 0.056 43. BD ( 1) C 29 - H 32 /615. BD*( 1) C 28 - C 29 0.55 1.09 0.022 43. BD ( 1) C 29 - H 32 /617. BD*( 1) C 29 - C 30 0.61 1.09 0.023 43. BD ( 1) C 29 - H 32 /620. BD*( 1) C 30 - H 31 0.54 0.95 0.020 44. BD ( 1) C 30 - H 31 /393. RY*( 1) C 25 1.67 1.73 0.048 44. BD ( 1) C 30 - H 31 /481. RY*( 1) C 29 1.09 1.76 0.039 44. BD ( 1) C 30 - H 31 /607. BD*( 1) C 25 - C 26 4.66 1.09 0.064 44. BD ( 1) C 30 - H 31 /609. BD*( 1) C 25 - C 30 0.88 1.08 0.028 44. BD ( 1) C 30 - H 31 /615. BD*( 1) C 28 - C 29 3.74 1.09 0.057 44. BD ( 1) C 30 - H 31 /617. BD*( 1) C 29 - C 30 0.71 1.09 0.025 44. BD ( 1) C 30 - H 31 /619. BD*( 1) C 29 - H 32 0.53 0.95 0.020 45. BD ( 1) O 36 - H 37 / 69. RY*( 1) C 1 2.05 1.74 0.053 45. BD ( 1) O 36 - H 37 /579. BD*( 1) C 1 - C 25 2.80 1.11 0.050 46. CR ( 1) C 1 / 91. RY*( 1) C 2 0.63 10.94 0.074 46. CR ( 1) C 1 /236. RY*( 1) C 14 0.76 11.45 0.083 46. CR ( 1) C 1 /393. RY*( 1) C 25 0.82 11.33 0.086 46. CR ( 1) C 1 /580. BD*( 1) C 1 - O 36 1.03 10.38 0.093 46. CR ( 1) C 1 /593. BD*( 1) C 14 - C 15 0.67 10.68 0.076 46. CR ( 1) C 1 /607. BD*( 1) C 25 - C 26 0.59 10.69 0.072 46. CR ( 1) C 1 /609. BD*( 1) C 25 - C 30 0.55 10.68 0.069 47. CR ( 1) C 2 / 70. RY*( 2) C 1 0.61 11.19 0.074 47. CR ( 1) C 2 / 71. RY*( 3) C 1 0.65 11.19 0.076 47. CR ( 1) C 2 /226. RY*( 1) H 12 0.54 11.34 0.070 48. CR ( 1) C 3 / 93. RY*( 3) C 2 0.61 10.94 0.073 48. CR ( 1) C 3 /136. RY*( 2) C 4 1.13 11.65 0.103 48. CR ( 1) C 3 /216. RY*( 1) H 10 0.53 11.23 0.069 49. CR ( 1) C 4 /113. RY*( 1) C 3 0.70 11.00 0.078 49. CR ( 1) C 4 /158. RY*( 2) C 5 0.51 10.90 0.066 50. CR ( 1) C 5 /136. RY*( 2) C 4 0.89 11.65 0.091 50. CR ( 1) C 5 /179. RY*( 1) H 6 0.55 10.96 0.069 51. CR ( 1) O 9 /135. RY*( 1) C 4 7.04 19.73 0.334 51. CR ( 1) O 9 /587. BD*( 1) C 4 - C 5 0.54 19.23 0.093 52. CR ( 1) C 14 / 70. RY*( 2) C 1 0.74 11.20 0.081 52. CR ( 1) C 14 /259. RY*( 2) C 15 1.12 11.50 0.101 52. CR ( 1) C 14 /347. RY*( 2) C 19 1.27 11.11 0.106 52. CR ( 1) C 14 /596. BD*( 1) C 15 - C 16 0.69 10.61 0.077 52. CR ( 1) C 14 /603. BD*( 1) C 18 - C 19 0.68 10.62 0.076 53. CR ( 1) C 15 /236. RY*( 1) C 14 0.53 11.36 0.069 53. CR ( 1) C 15 /237. RY*( 2) C 14 1.42 11.12 0.112 53. CR ( 1) C 15 /281. RY*( 2) C 16 1.54 11.34 0.118 53. CR ( 1) C 15 /388. RY*( 1) H 24 0.51 11.63 0.069 53. CR ( 1) C 15 /578. BD*( 1) C 1 - C 14 0.91 10.42 0.088 53. CR ( 1) C 15 /595. BD*( 1) C 14 - C 19 0.85 10.59 0.085 53. CR ( 1) C 15 /598. BD*( 1) C 16 - C 17 0.73 10.60 0.079 54. CR ( 1) C 16 /259. RY*( 2) C 15 1.52 11.50 0.118 54. CR ( 1) C 16 /303. RY*( 2) C 17 1.53 11.36 0.118 54. CR ( 1) C 16 /593. BD*( 1) C 14 - C 15 0.86 10.60 0.086 54. CR ( 1) C 16 /601. BD*( 1) C 17 - C 18 0.70 10.60 0.077 55. CR ( 1) C 17 /281. RY*( 2) C 16 1.50 11.34 0.116 55. CR ( 1) C 17 /325. RY*( 2) C 18 1.45 11.35 0.115 55. CR ( 1) C 17 /596. BD*( 1) C 15 - C 16 0.75 10.60 0.080 55. CR ( 1) C 17 /603. BD*( 1) C 18 - C 19 0.72 10.61 0.079 56. CR ( 1) C 18 /303. RY*( 2) C 17 1.47 11.36 0.115 56. CR ( 1) C 18 /347. RY*( 2) C 19 1.22 11.11 0.104 56. CR ( 1) C 18 /595. BD*( 1) C 14 - C 19 0.86 10.59 0.086 56. CR ( 1) C 18 /598. BD*( 1) C 16 - C 17 0.68 10.61 0.076 57. CR ( 1) C 19 /236. RY*( 1) C 14 0.54 11.36 0.070 57. CR ( 1) C 19 /237. RY*( 2) C 14 1.49 11.11 0.115 57. CR ( 1) C 19 /325. RY*( 2) C 18 1.57 11.35 0.119 57. CR ( 1) C 19 /368. RY*( 1) H 20 0.55 11.73 0.072 57. CR ( 1) C 19 /578. BD*( 1) C 1 - C 14 0.75 10.42 0.080 57. CR ( 1) C 19 /593. BD*( 1) C 14 - C 15 0.88 10.59 0.087 57. CR ( 1) C 19 /601. BD*( 1) C 17 - C 18 0.75 10.59 0.080 58. CR ( 1) C 25 / 73. RY*( 5) C 1 1.08 11.53 0.100 58. CR ( 1) C 25 /416. RY*( 2) C 26 1.31 11.16 0.108 58. CR ( 1) C 25 /504. RY*( 2) C 30 1.10 11.31 0.100 58. CR ( 1) C 25 /610. BD*( 1) C 26 - C 27 0.69 10.61 0.077 58. CR ( 1) C 25 /617. BD*( 1) C 29 - C 30 0.68 10.61 0.076 59. CR ( 1) C 26 /394. RY*( 2) C 25 1.46 11.18 0.114 59. CR ( 1) C 26 /438. RY*( 2) C 27 1.49 11.33 0.116 59. CR ( 1) C 26 /545. RY*( 1) H 35 0.55 11.70 0.072 59. CR ( 1) C 26 /579. BD*( 1) C 1 - C 25 0.87 10.41 0.086 59. CR ( 1) C 26 /609. BD*( 1) C 25 - C 30 0.89 10.59 0.087 59. CR ( 1) C 26 /612. BD*( 1) C 27 - C 28 0.75 10.60 0.080 60. CR ( 1) C 27 /416. RY*( 2) C 26 1.39 11.15 0.111 60. CR ( 1) C 27 /460. RY*( 2) C 28 1.53 11.36 0.118 60. CR ( 1) C 27 /607. BD*( 1) C 25 - C 26 0.85 10.60 0.085 60. CR ( 1) C 27 /615. BD*( 1) C 28 - C 29 0.70 10.60 0.077 61. CR ( 1) C 28 /438. RY*( 2) C 27 1.52 11.34 0.117 61. CR ( 1) C 28 /482. RY*( 2) C 29 1.41 11.32 0.113 61. CR ( 1) C 28 /610. BD*( 1) C 26 - C 27 0.74 10.60 0.079 61. CR ( 1) C 28 /617. BD*( 1) C 29 - C 30 0.73 10.60 0.079 62. CR ( 1) C 29 /460. RY*( 2) C 28 1.46 11.36 0.115 62. CR ( 1) C 29 /504. RY*( 2) C 30 1.51 11.30 0.117 62. CR ( 1) C 29 /609. BD*( 1) C 25 - C 30 0.88 10.60 0.087 62. CR ( 1) C 29 /612. BD*( 1) C 27 - C 28 0.68 10.61 0.076 63. CR ( 1) C 30 /393. RY*( 1) C 25 0.66 11.24 0.077 63. CR ( 1) C 30 /394. RY*( 2) C 25 1.77 11.19 0.126 63. CR ( 1) C 30 /482. RY*( 2) C 29 1.64 11.32 0.122 63. CR ( 1) C 30 /579. BD*( 1) C 1 - C 25 0.77 10.42 0.081 63. CR ( 1) C 30 /607. BD*( 1) C 25 - C 26 0.85 10.60 0.085 63. CR ( 1) C 30 /615. BD*( 1) C 28 - C 29 0.74 10.60 0.079 64. CR ( 1) O 36 / 69. RY*( 1) C 1 1.94 19.94 0.176 64. CR ( 1) O 36 /573. RY*( 2) H 37 0.57 21.09 0.098 65. LP ( 1) O 9 /135. RY*( 1) C 4 17.44 1.58 0.148 65. LP ( 1) O 9 /149. RY*( 15) C 4 0.80 4.19 0.052 65. LP ( 1) O 9 /584. BD*( 1) C 3 - C 4 1.82 1.08 0.040 65. LP ( 1) O 9 /587. BD*( 1) C 4 - C 5 1.66 1.07 0.038 66. LP ( 2) O 9 /136. RY*( 2) C 4 0.80 1.89 0.036 66. LP ( 2) O 9 /137. RY*( 3) C 4 1.67 2.49 0.059 66. LP ( 2) O 9 /577. BD*( 1) C 1 - C 2 0.52 0.63 0.016 66. LP ( 2) O 9 /584. BD*( 1) C 3 - C 4 20.88 0.66 0.106 66. LP ( 2) O 9 /587. BD*( 1) C 4 - C 5 21.16 0.65 0.106 67. LP ( 1) O 36 / 69. RY*( 1) C 1 2.49 1.64 0.057 67. LP ( 1) O 36 /573. RY*( 2) H 37 0.61 2.79 0.037 67. LP ( 1) O 36 /577. BD*( 1) C 1 - C 2 0.85 0.99 0.026 67. LP ( 1) O 36 /578. BD*( 1) C 1 - C 14 1.96 1.01 0.040 67. LP ( 1) O 36 /579. BD*( 1) C 1 - C 25 0.82 1.01 0.026 68. LP ( 2) O 36 / 71. RY*( 3) C 1 0.56 1.47 0.026 68. LP ( 2) O 36 /572. RY*( 1) H 37 1.08 2.36 0.046 68. LP ( 2) O 36 /577. BD*( 1) C 1 - C 2 6.27 0.68 0.058 68. LP ( 2) O 36 /578. BD*( 1) C 1 - C 14 4.03 0.70 0.048 68. LP ( 2) O 36 /583. BD*( 1) C 2 - H 13 1.06 0.72 0.025 68. LP ( 2) O 36 /594. BD*( 2) C 14 - C 15 0.68 0.34 0.015 594. BD*( 2) C 14 - C 15 /260. RY*( 3) C 15 2.19 0.63 0.080 594. BD*( 2) C 14 - C 15 /579. BD*( 1) C 1 - C 25 1.21 0.36 0.042 594. BD*( 2) C 14 - C 15 /580. BD*( 1) C 1 - O 36 2.22 0.23 0.046 599. BD*( 2) C 16 - C 17 /282. RY*( 3) C 16 1.65 0.41 0.058 599. BD*( 2) C 16 - C 17 /304. RY*( 3) C 17 2.41 0.37 0.067 604. BD*( 2) C 18 - C 19 /326. RY*( 3) C 18 2.16 0.39 0.066 608. BD*( 2) C 25 - C 26 /395. RY*( 3) C 25 0.65 0.74 0.048 608. BD*( 2) C 25 - C 26 /417. RY*( 3) C 26 2.19 0.64 0.081 608. BD*( 2) C 25 - C 26 /505. RY*( 3) C 30 0.51 0.76 0.043 608. BD*( 2) C 25 - C 26 /577. BD*( 1) C 1 - C 2 1.18 0.33 0.041 608. BD*( 2) C 25 - C 26 /578. BD*( 1) C 1 - C 14 0.97 0.35 0.038 613. BD*( 2) C 27 - C 28 /439. RY*( 3) C 27 1.81 0.41 0.060 613. BD*( 2) C 27 - C 28 /461. RY*( 3) C 28 2.44 0.38 0.067 618. BD*( 2) C 29 - C 30 /483. RY*( 3) C 29 2.23 0.41 0.067 618. BD*( 2) C 29 - C 30 /507. RY*( 5) C 30 0.82 1.68 0.082 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C17H18O2) 1. BD ( 1) C 1 - C 2 1.96938 -0.60629 595(v),608(v),237(v),579(g) 584(v),607(v),578(g),581(g) 550(v),394(v),395(v),113(v) 2. BD ( 1) C 1 - C 14 1.96465 -0.61810 603(v),596(v),593(g),607(v) 581(v),608(v),595(g),346(v) 579(g),258(v),93(v),577(g) 395(v),394(v) 3. BD ( 1) C 1 - C 25 1.95982 -0.61487 617(v),610(v),607(g),415(v) 594(v),609(g),593(v),621(v) 503(v),582(v),578(g),577(g) 92(v),237(v),238(v),412(g) 551(v) 4. BD ( 1) C 1 - O 36 1.98742 -0.82417 609(v),593(v),583(v),594(v) 394(v) 5. BD ( 1) C 2 - C 3 1.98133 -0.61440 587(v),578(v),69(v),135(v) 577(g),584(g),585(g),586(g) 582(g),583(g) 6. BD ( 1) C 2 - H 12 1.97388 -0.49122 579(v),585(v),70(v),115(v) 7. BD ( 1) C 2 - H 13 1.97218 -0.49584 580(v),586(v) 8. BD ( 1) C 3 - C 4 1.98354 -0.63644 577(v),157(v),194(v),590(v) 91(v),581(g),588(g) 9. BD ( 1) C 3 - H 10 1.96047 -0.49998 589(v),582(v),588(v),92(v) 10. BD ( 1) C 3 - H 11 1.95711 -0.49743 589(v),583(v),588(v),91(v) 11. BD ( 1) C 4 - C 5 1.98931 -0.64382 581(v),114(v),194(v) 12. BD ( 1) C 4 - O 9 1.99592 -1.08993 135(g),584(g),587(g) 13. BD ( 2) C 4 - O 9 1.98321 -0.38201 591(v),586(v),585(v),592(v) 14. BD ( 1) C 5 - H 6 1.98900 -0.51340 584(v),588(v) 15. BD ( 1) C 5 - H 7 1.96895 -0.51515 589(v),588(v) 16. BD ( 1) C 5 - H 8 1.97535 -0.51715 589(v),588(v) 17. BD ( 1) C 14 - C 15 1.97247 -0.70125 595(g),596(g),606(v),600(v) 578(g),280(v),281(v),597(g) 346(v),70(v),93(r),580(v) 579(v),69(v) 18. BD ( 2) C 14 - C 15 1.67178 -0.25669 599(v),604(v),580(v),579(v) 282(v),348(v) 19. BD ( 1) C 14 - C 19 1.97080 -0.69132 593(g),603(g),597(v),605(v) 69(v),578(g),577(v),325(v) 324(v),606(g),258(v),259(v) 20. BD ( 1) C 15 - C 16 1.97701 -0.69733 578(v),593(g),598(g),602(v) 236(v),303(v),302(v),597(g) 600(g),237(v),239(v) 21. BD ( 1) C 15 - H 24 1.97686 -0.51816 595(v),598(v),236(v),280(v) 593(g),596(g),243(v),600(v) 22. BD ( 1) C 16 - C 17 1.97897 -0.70215 596(g),601(g),605(v),597(v) 259(v),325(v),324(v),258(v) 600(g),602(g) 23. BD ( 2) C 16 - C 17 1.67194 -0.25434 594(v),604(v),326(v),262(v) 24. BD ( 1) C 16 - H 23 1.97903 -0.51707 593(v),601(v),258(v),302(v) 598(g),596(g),597(v) 25. BD ( 1) C 17 - C 18 1.97878 -0.69813 603(g),598(g),600(v),606(v) 347(v),281(v),280(v),346(v) 605(g),602(g) 26. BD ( 1) C 17 - H 22 1.97939 -0.51866 596(v),603(v),280(v),324(v) 598(g),601(g) 27. BD ( 1) C 18 - C 19 1.97761 -0.70091 595(g),578(v),601(g),602(v) 236(v),303(v),302(v),606(g) 605(g),237(v) 28. BD ( 2) C 18 - C 19 1.66747 -0.25318 594(v),599(v),304(v) 29. BD ( 1) C 18 - H 21 1.97915 -0.51667 595(v),598(v),346(v),302(v) 603(g),601(g),606(v) 30. BD ( 1) C 19 - H 20 1.97707 -0.51140 593(v),601(v),236(v),324(v) 595(g),603(g),605(v) 31. BD ( 1) C 25 - C 26 1.97101 -0.69462 609(g),610(g),620(v),614(v) 579(g),69(v),437(v),438(v) 611(g),503(v),578(v),73(v) 577(v),504(v) 32. BD ( 2) C 25 - C 26 1.65824 -0.24957 613(v),618(v),577(v),578(v) 439(v),505(v) 33. BD ( 1) C 25 - C 30 1.97033 -0.69315 607(g),617(g),611(v),619(v) 69(v),579(g),580(v),482(v) 481(v),415(v),620(g) 34. BD ( 1) C 26 - C 27 1.97656 -0.69248 579(v),607(g),612(g),616(v) 393(v),460(v),459(v),611(g) 614(g),396(v),394(v) 35. BD ( 1) C 26 - H 35 1.97649 -0.50596 609(v),612(v),393(v),437(v) 607(g),610(g),614(v) 36. BD ( 1) C 27 - C 28 1.97894 -0.69779 610(g),615(g),619(v),611(v) 416(v),482(v),481(v),616(g) 614(g),415(v) 37. BD ( 2) C 27 - C 28 1.67273 -0.25086 618(v),608(v),483(v),419(v) 38. BD ( 1) C 27 - H 34 1.97903 -0.51346 607(v),615(v),415(v),459(v) 420(v),612(g),610(g) 39. BD ( 1) C 28 - C 29 1.97858 -0.69584 617(g),612(g),620(v),614(v) 504(v),438(v),437(v),503(v) 619(g),616(g) 40. BD ( 1) C 28 - H 33 1.97941 -0.51564 610(v),617(v),481(v),437(v) 612(g),615(g) 41. BD ( 1) C 29 - C 30 1.97710 -0.69778 609(g),579(v),615(g),616(v) 394(v),460(v),393(v),459(v) 620(g),619(g) 42. BD ( 2) C 29 - C 30 1.67404 -0.25157 608(v),613(v),461(v),395(v) 43. BD ( 1) C 29 - H 32 1.97919 -0.51485 609(v),612(v),503(v),459(v) 617(g),615(g),620(v),508(v) 44. BD ( 1) C 30 - H 31 1.97800 -0.51448 607(v),615(v),393(v),481(v) 609(g),617(g),619(v) 45. BD ( 1) O 36 - H 37 1.98723 -0.72284 579(v),69(v) 46. CR ( 1) C 1 1.99889 -10.11574 580(g),393(v),236(v),593(v) 91(v),607(v),609(v) 47. CR ( 1) C 2 1.99919 -10.03011 71(v),70(v),226(v) 48. CR ( 1) C 3 1.99916 -10.03646 136(v),93(v),216(v) 49. CR ( 1) C 4 1.99940 -10.13919 113(v),158(v) 50. CR ( 1) C 5 1.99926 -10.03516 136(v),179(v) 51. CR ( 1) O 9 1.99974 -18.84523 135(v),587(v) 52. CR ( 1) C 14 1.99894 -10.03887 347(v),259(v),70(v),596(v) 603(v) 53. CR ( 1) C 15 1.99903 -10.02923 281(v),237(v),578(v),595(v) 598(v),236(v),388(v) 54. CR ( 1) C 16 1.99915 -10.03245 303(v),259(v),593(v),601(v) 55. CR ( 1) C 17 1.99915 -10.03185 281(v),325(v),596(v),603(v) 56. CR ( 1) C 18 1.99915 -10.03183 303(v),347(v),595(v),598(v) 57. CR ( 1) C 19 1.99903 -10.02648 325(v),237(v),593(v),578(v) 601(v),368(v),236(v) 58. CR ( 1) C 25 1.99892 -10.03528 416(v),504(v),73(v),610(v) 617(v) 59. CR ( 1) C 26 1.99901 -10.02121 438(v),394(v),609(v),579(v) 612(v),545(v) 60. CR ( 1) C 27 1.99915 -10.02887 460(v),416(v),607(v),615(v) 61. CR ( 1) C 28 1.99915 -10.02816 438(v),482(v),610(v),617(v) 62. CR ( 1) C 29 1.99915 -10.02973 504(v),460(v),609(v),612(v) 63. CR ( 1) C 30 1.99902 -10.02559 394(v),482(v),607(v),579(v) 615(v),393(v) 64. CR ( 1) O 36 1.99978 -18.91749 69(v),573(v) 65. LP ( 1) O 9 1.97777 -0.68823 135(v),584(v),587(v),149(v) 66. LP ( 2) O 9 1.89269 -0.26834 587(v),584(v),137(v),136(v) 577(r) 67. LP ( 1) O 36 1.97719 -0.62181 69(v),578(v),577(v),579(v) 573(v) 68. LP ( 2) O 36 1.95643 -0.31195 577(v),578(v),572(v),583(r) 594(r),71(v) 69. RY*( 1) C 1 0.01206 1.02179 70. RY*( 2) C 1 0.00417 1.16123 71. RY*( 3) C 1 0.00309 1.16034 72. RY*( 4) C 1 0.00196 2.08156 73. RY*( 5) C 1 0.00130 1.49713 74. RY*( 6) C 1 0.00105 1.87981 75. RY*( 7) C 1 0.00080 2.81441 76. RY*( 8) C 1 0.00059 2.77897 77. RY*( 9) C 1 0.00049 2.04110 78. RY*( 10) C 1 0.00045 1.68778 79. RY*( 11) C 1 0.00036 1.95258 80. RY*( 12) C 1 0.00028 1.96628 81. RY*( 13) C 1 0.00023 1.99213 82. RY*( 14) C 1 0.00017 1.88947 83. RY*( 15) C 1 0.00015 3.01076 84. RY*( 16) C 1 0.00011 2.90999 85. RY*( 17) C 1 0.00008 3.23674 86. RY*( 18) C 1 0.00005 2.40318 87. RY*( 19) C 1 0.00004 2.56192 88. RY*( 20) C 1 0.00004 13.22479 89. RY*( 21) C 1 0.00002 4.38663 90. RY*( 22) C 1 0.00002 6.01442 91. RY*( 1) C 2 0.00526 0.82848 92. RY*( 2) C 2 0.00501 0.82441 93. RY*( 3) C 2 0.00278 0.89877 94. RY*( 4) C 2 0.00095 1.19262 95. RY*( 5) C 2 0.00051 1.40267 96. RY*( 6) C 2 0.00045 1.98152 97. RY*( 7) C 2 0.00023 2.41237 98. RY*( 8) C 2 0.00016 1.64334 99. RY*( 9) C 2 0.00016 3.17341 100. RY*( 10) C 2 0.00009 1.80236 101. RY*( 11) C 2 0.00010 2.88244 102. RY*( 12) C 2 0.00008 2.03202 103. RY*( 13) C 2 0.00006 1.98309 104. RY*( 14) C 2 0.00006 1.52932 105. RY*( 15) C 2 0.00003 2.59444 106. RY*( 16) C 2 0.00002 2.29696 107. RY*( 17) C 2 0.00003 3.06919 108. RY*( 18) C 2 0.00000 3.36669 109. RY*( 19) C 2 0.00000 3.02738 110. RY*( 20) C 2 0.00001 1.83540 111. RY*( 21) C 2 0.00000 21.23561 112. RY*( 22) C 2 0.00001 3.13703 113. RY*( 1) C 3 0.00306 0.85941 114. RY*( 2) C 3 0.00243 0.92904 115. RY*( 3) C 3 0.00172 0.87646 116. RY*( 4) C 3 0.00082 1.30892 117. RY*( 5) C 3 0.00039 1.27400 118. RY*( 6) C 3 0.00026 1.78928 119. RY*( 7) C 3 0.00020 1.27863 120. RY*( 8) C 3 0.00018 2.21229 121. RY*( 9) C 3 0.00015 2.59762 122. RY*( 10) C 3 0.00015 1.98837 123. RY*( 11) C 3 0.00009 1.99542 124. RY*( 12) C 3 0.00004 3.40797 125. RY*( 13) C 3 0.00004 1.82378 126. RY*( 14) C 3 0.00002 0.96082 127. RY*( 15) C 3 0.00002 2.30817 128. RY*( 16) C 3 0.00002 1.30980 129. RY*( 17) C 3 0.00001 3.20039 130. RY*( 18) C 3 0.00001 2.00867 131. RY*( 19) C 3 0.00000 22.11628 132. RY*( 20) C 3 0.00001 3.31953 133. RY*( 21) C 3 0.00000 3.19802 134. RY*( 22) C 3 0.00001 3.01330 135. RY*( 1) C 4 0.01662 0.88880 136. RY*( 2) C 4 0.00433 1.61726 137. RY*( 3) C 4 0.00184 2.22628 138. RY*( 4) C 4 0.00146 1.45721 139. RY*( 5) C 4 0.00086 1.90339 140. RY*( 6) C 4 0.00035 1.93832 141. RY*( 7) C 4 0.00026 1.98470 142. RY*( 8) C 4 0.00023 1.60977 143. RY*( 9) C 4 0.00007 7.31775 144. RY*( 10) C 4 0.00004 2.03122 145. RY*( 11) C 4 0.00004 2.32463 146. RY*( 12) C 4 0.00000 3.23143 147. RY*( 13) C 4 0.00001 2.47927 148. RY*( 14) C 4 0.00001 0.85193 149. RY*( 15) C 4 0.00000 3.50308 150. RY*( 16) C 4 0.00000 2.88488 151. RY*( 17) C 4 0.00001 2.45399 152. RY*( 18) C 4 0.00001 2.51955 153. RY*( 19) C 4 0.00000 12.75449 154. RY*( 20) C 4 0.00000 3.03049 155. RY*( 21) C 4 0.00000 3.00477 156. RY*( 22) C 4 0.00000 3.21840 157. RY*( 1) C 5 0.00257 0.81542 158. RY*( 2) C 5 0.00119 0.75651 159. RY*( 3) C 5 0.00036 1.04122 160. RY*( 4) C 5 0.00028 1.02728 161. RY*( 5) C 5 0.00021 1.22466 162. RY*( 6) C 5 0.00010 1.38061 163. RY*( 7) C 5 0.00008 2.47345 164. RY*( 8) C 5 0.00003 1.00884 165. RY*( 9) C 5 0.00002 0.84590 166. RY*( 10) C 5 0.00001 0.82805 167. RY*( 11) C 5 0.00000 0.34191 168. RY*( 12) C 5 0.00000 3.00382 169. RY*( 13) C 5 0.00000 22.94608 170. RY*( 14) C 5 0.00000 3.27490 171. RY*( 15) C 5 0.00001 0.74560 172. RY*( 16) C 5 0.00000 2.82313 173. RY*( 17) C 5 0.00000 1.43296 174. RY*( 18) C 5 0.00000 3.20266 175. RY*( 19) C 5 0.00000 3.02437 176. RY*( 20) C 5 0.00000 3.15772 177. RY*( 21) C 5 0.00000 1.46096 178. RY*( 22) C 5 0.00000 3.13580 179. RY*( 1) H 6 0.00149 0.92602 180. RY*( 2) H 6 0.00012 2.12933 181. RY*( 3) H 6 0.00012 1.91667 182. RY*( 4) H 6 0.00008 2.22146 183. RY*( 5) H 6 0.00003 2.34068 184. RY*( 1) H 7 0.00085 0.76814 185. RY*( 2) H 7 0.00013 1.92356 186. RY*( 3) H 7 0.00011 1.95235 187. RY*( 4) H 7 0.00006 2.24227 188. RY*( 5) H 7 0.00003 2.60092 189. RY*( 1) H 8 0.00085 0.70258 190. RY*( 2) H 8 0.00012 1.95638 191. RY*( 3) H 8 0.00011 1.98141 192. RY*( 4) H 8 0.00007 2.23747 193. RY*( 5) H 8 0.00003 2.62854 194. RY*( 1) O 9 0.00489 0.80521 195. RY*( 2) O 9 0.00073 0.76985 196. RY*( 3) O 9 0.00065 0.82097 197. RY*( 4) O 9 0.00024 1.63592 198. RY*( 5) O 9 0.00010 1.67355 199. RY*( 6) O 9 0.00008 2.48046 200. RY*( 7) O 9 0.00005 2.09842 201. RY*( 8) O 9 0.00004 2.24649 202. RY*( 9) O 9 0.00001 1.30254 203. RY*( 10) O 9 0.00001 1.34555 204. RY*( 11) O 9 0.00001 2.50463 205. RY*( 12) O 9 0.00001 1.14077 206. RY*( 13) O 9 0.00000 3.91199 207. RY*( 14) O 9 0.00000 6.43714 208. RY*( 15) O 9 0.00000 49.44820 209. RY*( 16) O 9 0.00000 6.52996 210. RY*( 17) O 9 0.00000 4.99466 211. RY*( 18) O 9 0.00000 6.69378 212. RY*( 19) O 9 0.00000 4.61903 213. RY*( 20) O 9 0.00000 6.70592 214. RY*( 21) O 9 0.00000 1.79331 215. RY*( 22) O 9 0.00000 6.65542 216. RY*( 1) H 10 0.00091 1.19502 217. RY*( 2) H 10 0.00017 1.97644 218. RY*( 3) H 10 0.00017 2.26208 219. RY*( 4) H 10 0.00007 2.09221 220. RY*( 5) H 10 0.00004 2.79167 221. RY*( 1) H 11 0.00111 1.12850 222. RY*( 2) H 11 0.00031 1.92459 223. RY*( 3) H 11 0.00018 2.20766 224. RY*( 4) H 11 0.00010 2.15962 225. RY*( 5) H 11 0.00005 2.83151 226. RY*( 1) H 12 0.00113 1.31347 227. RY*( 2) H 12 0.00030 1.93347 228. RY*( 3) H 12 0.00016 2.37254 229. RY*( 4) H 12 0.00011 2.21603 230. RY*( 5) H 12 0.00005 2.96643 231. RY*( 1) H 13 0.00163 0.58873 232. RY*( 2) H 13 0.00029 2.30383 233. RY*( 3) H 13 0.00016 2.39635 234. RY*( 4) H 13 0.00008 2.31480 235. RY*( 5) H 13 0.00004 3.02894 236. RY*( 1) C 14 0.00785 1.33379 237. RY*( 2) C 14 0.00470 1.08661 238. RY*( 3) C 14 0.00353 0.95834 239. RY*( 4) C 14 0.00160 1.13646 240. RY*( 5) C 14 0.00109 1.51555 241. RY*( 6) C 14 0.00109 1.26248 242. RY*( 7) C 14 0.00090 1.23872 243. RY*( 8) C 14 0.00068 2.72159 244. RY*( 9) C 14 0.00055 1.55595 245. RY*( 10) C 14 0.00036 2.50937 246. RY*( 11) C 14 0.00031 2.09043 247. RY*( 12) C 14 0.00023 2.05568 248. RY*( 13) C 14 0.00020 2.89706 249. RY*( 14) C 14 0.00016 2.74430 250. RY*( 15) C 14 0.00008 3.35290 251. RY*( 16) C 14 0.00005 3.07631 252. RY*( 17) C 14 0.00005 2.23706 253. RY*( 18) C 14 0.00003 3.74192 254. RY*( 19) C 14 0.00000 2.98374 255. RY*( 20) C 14 0.00001 3.49384 256. RY*( 21) C 14 0.00001 19.02139 257. RY*( 22) C 14 0.00001 3.71535 258. RY*( 1) C 15 0.00589 1.35095 259. RY*( 2) C 15 0.00185 1.46498 260. RY*( 3) C 15 0.00131 0.66406 261. RY*( 4) C 15 0.00077 2.04360 262. RY*( 5) C 15 0.00053 1.91226 263. RY*( 6) C 15 0.00043 2.00736 264. RY*( 7) C 15 0.00022 1.32823 265. RY*( 8) C 15 0.00015 2.59212 266. RY*( 9) C 15 0.00011 2.28542 267. RY*( 10) C 15 0.00006 2.00310 268. RY*( 11) C 15 0.00004 1.49009 269. RY*( 12) C 15 0.00005 2.54091 270. RY*( 13) C 15 0.00004 2.64997 271. RY*( 14) C 15 0.00001 1.50645 272. RY*( 15) C 15 0.00001 2.13800 273. RY*( 16) C 15 0.00001 2.60235 274. RY*( 17) C 15 0.00001 2.60557 275. RY*( 18) C 15 0.00001 3.32688 276. RY*( 19) C 15 0.00001 2.77317 277. RY*( 20) C 15 0.00000 3.32440 278. RY*( 21) C 15 0.00001 2.23840 279. RY*( 22) C 15 0.00000 18.83434 280. RY*( 1) C 16 0.00672 1.24577 281. RY*( 2) C 16 0.00211 1.30938 282. RY*( 3) C 16 0.00118 0.44240 283. RY*( 4) C 16 0.00079 1.93149 284. RY*( 5) C 16 0.00049 1.95887 285. RY*( 6) C 16 0.00038 2.80644 286. RY*( 7) C 16 0.00013 2.04412 287. RY*( 8) C 16 0.00011 3.44247 288. RY*( 9) C 16 0.00007 2.05127 289. RY*( 10) C 16 0.00006 1.33018 290. RY*( 11) C 16 0.00003 3.07020 291. RY*( 12) C 16 0.00002 0.83306 292. RY*( 13) C 16 0.00001 1.62194 293. RY*( 14) C 16 0.00001 3.67769 294. RY*( 15) C 16 0.00001 1.99804 295. RY*( 16) C 16 0.00001 2.94805 296. RY*( 17) C 16 0.00000 2.91521 297. RY*( 18) C 16 0.00001 4.22184 298. RY*( 19) C 16 0.00001 0.64868 299. RY*( 20) C 16 0.00001 3.28021 300. RY*( 21) C 16 0.00000 15.64630 301. RY*( 22) C 16 0.00001 3.07159 302. RY*( 1) C 17 0.00626 1.27876 303. RY*( 2) C 17 0.00216 1.32521 304. RY*( 3) C 17 0.00118 0.40344 305. RY*( 4) C 17 0.00079 1.89636 306. RY*( 5) C 17 0.00062 1.46108 307. RY*( 6) C 17 0.00037 2.98573 308. RY*( 7) C 17 0.00013 1.44502 309. RY*( 8) C 17 0.00011 3.81921 310. RY*( 9) C 17 0.00006 2.31996 311. RY*( 10) C 17 0.00004 3.06661 312. RY*( 11) C 17 0.00001 2.30797 313. RY*( 12) C 17 0.00002 2.65613 314. RY*( 13) C 17 0.00001 1.57947 315. RY*( 14) C 17 0.00001 1.46020 316. RY*( 15) C 17 0.00001 1.42464 317. RY*( 16) C 17 0.00000 2.36794 318. RY*( 17) C 17 0.00001 3.36452 319. RY*( 18) C 17 0.00001 3.21942 320. RY*( 19) C 17 0.00000 1.79013 321. RY*( 20) C 17 0.00000 2.26947 322. RY*( 21) C 17 0.00000 18.31220 323. RY*( 22) C 17 0.00000 1.60098 324. RY*( 1) C 18 0.00653 1.25199 325. RY*( 2) C 18 0.00213 1.32304 326. RY*( 3) C 18 0.00115 0.42532 327. RY*( 4) C 18 0.00077 1.98023 328. RY*( 5) C 18 0.00047 1.94837 329. RY*( 6) C 18 0.00039 2.65635 330. RY*( 7) C 18 0.00013 2.31269 331. RY*( 8) C 18 0.00011 3.01323 332. RY*( 9) C 18 0.00008 1.74993 333. RY*( 10) C 18 0.00005 2.06897 334. RY*( 11) C 18 0.00005 1.76784 335. RY*( 12) C 18 0.00003 2.93498 336. RY*( 13) C 18 0.00000 17.71791 337. RY*( 14) C 18 0.00001 2.58928 338. RY*( 15) C 18 0.00001 1.99569 339. RY*( 16) C 18 0.00001 1.65586 340. RY*( 17) C 18 0.00001 1.94353 341. RY*( 18) C 18 0.00000 4.55200 342. RY*( 19) C 18 0.00001 2.23138 343. RY*( 20) C 18 0.00001 1.14428 344. RY*( 21) C 18 0.00001 2.76989 345. RY*( 22) C 18 0.00000 2.42640 346. RY*( 1) C 19 0.00651 1.34390 347. RY*( 2) C 19 0.00254 1.07463 348. RY*( 3) C 19 0.00114 0.81785 349. RY*( 4) C 19 0.00081 1.76354 350. RY*( 5) C 19 0.00051 2.27720 351. RY*( 6) C 19 0.00046 2.11287 352. RY*( 7) C 19 0.00030 1.58646 353. RY*( 8) C 19 0.00019 2.28979 354. RY*( 9) C 19 0.00011 2.06346 355. RY*( 10) C 19 0.00007 1.31216 356. RY*( 11) C 19 0.00005 2.70236 357. RY*( 12) C 19 0.00005 2.87241 358. RY*( 13) C 19 0.00003 2.76110 359. RY*( 14) C 19 0.00002 2.93522 360. RY*( 15) C 19 0.00001 4.72253 361. RY*( 16) C 19 0.00002 1.44418 362. RY*( 17) C 19 0.00000 3.78180 363. RY*( 18) C 19 0.00000 3.06431 364. RY*( 19) C 19 0.00001 3.37661 365. RY*( 20) C 19 0.00001 2.52528 366. RY*( 21) C 19 0.00000 13.84039 367. RY*( 22) C 19 0.00000 3.29754 368. RY*( 1) H 20 0.00065 1.69912 369. RY*( 2) H 20 0.00021 1.91135 370. RY*( 3) H 20 0.00016 1.89353 371. RY*( 4) H 20 0.00005 2.68401 372. RY*( 5) H 20 0.00005 2.58490 373. RY*( 1) H 21 0.00054 1.13903 374. RY*( 2) H 21 0.00021 1.93054 375. RY*( 3) H 21 0.00016 2.10014 376. RY*( 4) H 21 0.00005 2.61471 377. RY*( 5) H 21 0.00005 2.67558 378. RY*( 1) H 22 0.00044 1.17375 379. RY*( 2) H 22 0.00022 1.92083 380. RY*( 3) H 22 0.00017 2.11183 381. RY*( 4) H 22 0.00005 2.56372 382. RY*( 5) H 22 0.00004 2.65582 383. RY*( 1) H 23 0.00053 1.16032 384. RY*( 2) H 23 0.00021 1.92296 385. RY*( 3) H 23 0.00016 2.10233 386. RY*( 4) H 23 0.00006 2.56899 387. RY*( 5) H 23 0.00004 2.72255 388. RY*( 1) H 24 0.00054 1.60168 389. RY*( 2) H 24 0.00022 1.96267 390. RY*( 3) H 24 0.00015 1.83042 391. RY*( 4) H 24 0.00005 2.55599 392. RY*( 5) H 24 0.00005 2.77422 393. RY*( 1) C 25 0.00832 1.21378 394. RY*( 2) C 25 0.00492 1.15958 395. RY*( 3) C 25 0.00324 0.77573 396. RY*( 4) C 25 0.00207 0.96386 397. RY*( 5) C 25 0.00130 1.85347 398. RY*( 6) C 25 0.00111 1.04385 399. RY*( 7) C 25 0.00096 1.44884 400. RY*( 8) C 25 0.00075 1.17482 401. RY*( 9) C 25 0.00055 3.10261 402. RY*( 10) C 25 0.00043 2.74886 403. RY*( 11) C 25 0.00032 1.49585 404. RY*( 12) C 25 0.00024 2.06316 405. RY*( 13) C 25 0.00016 2.96132 406. RY*( 14) C 25 0.00010 2.96757 407. RY*( 15) C 25 0.00011 2.70550 408. RY*( 16) C 25 0.00009 2.72443 409. RY*( 17) C 25 0.00006 4.34040 410. RY*( 18) C 25 0.00004 2.58170 411. RY*( 19) C 25 0.00003 7.24333 412. RY*( 20) C 25 0.00002 14.48677 413. RY*( 21) C 25 0.00001 3.11190 414. RY*( 22) C 25 0.00001 3.56997 415. RY*( 1) C 26 0.00655 1.37621 416. RY*( 2) C 26 0.00257 1.12339 417. RY*( 3) C 26 0.00128 0.67753 418. RY*( 4) C 26 0.00078 1.99933 419. RY*( 5) C 26 0.00049 1.93185 420. RY*( 6) C 26 0.00040 2.55109 421. RY*( 7) C 26 0.00028 1.87935 422. RY*( 8) C 26 0.00018 2.08534 423. RY*( 9) C 26 0.00009 2.44737 424. RY*( 10) C 26 0.00004 3.50079 425. RY*( 11) C 26 0.00004 1.09511 426. RY*( 12) C 26 0.00004 1.83399 427. RY*( 13) C 26 0.00002 0.92315 428. RY*( 14) C 26 0.00002 2.72458 429. RY*( 15) C 26 0.00000 14.40594 430. RY*( 16) C 26 0.00001 2.56648 431. RY*( 17) C 26 0.00001 2.81156 432. RY*( 18) C 26 0.00001 2.50413 433. RY*( 19) C 26 0.00001 2.77078 434. RY*( 20) C 26 0.00001 3.39433 435. RY*( 21) C 26 0.00000 6.01154 436. RY*( 22) C 26 0.00000 3.41417 437. RY*( 1) C 27 0.00645 1.25805 438. RY*( 2) C 27 0.00213 1.31170 439. RY*( 3) C 27 0.00116 0.43784 440. RY*( 4) C 27 0.00076 1.96619 441. RY*( 5) C 27 0.00048 1.94460 442. RY*( 6) C 27 0.00041 2.76516 443. RY*( 7) C 27 0.00014 1.98064 444. RY*( 8) C 27 0.00009 4.66074 445. RY*( 9) C 27 0.00007 1.80890 446. RY*( 10) C 27 0.00004 2.82041 447. RY*( 11) C 27 0.00005 0.79291 448. RY*( 12) C 27 0.00002 3.13778 449. RY*( 13) C 27 0.00002 1.22143 450. RY*( 14) C 27 0.00000 1.34969 451. RY*( 15) C 27 0.00001 1.35569 452. RY*( 16) C 27 0.00000 2.28426 453. RY*( 17) C 27 0.00000 18.26776 454. RY*( 18) C 27 0.00000 2.75474 455. RY*( 19) C 27 0.00000 2.52805 456. RY*( 20) C 27 0.00000 3.37042 457. RY*( 21) C 27 0.00001 2.86890 458. RY*( 22) C 27 0.00001 1.79973 459. RY*( 1) C 28 0.00628 1.27466 460. RY*( 2) C 28 0.00218 1.33263 461. RY*( 3) C 28 0.00127 0.40658 462. RY*( 4) C 28 0.00082 1.87091 463. RY*( 5) C 28 0.00060 1.55341 464. RY*( 6) C 28 0.00037 2.96854 465. RY*( 7) C 28 0.00013 1.53363 466. RY*( 8) C 28 0.00011 3.89817 467. RY*( 9) C 28 0.00005 2.69766 468. RY*( 10) C 28 0.00003 1.53031 469. RY*( 11) C 28 0.00002 2.67402 470. RY*( 12) C 28 0.00001 2.15727 471. RY*( 13) C 28 0.00002 2.68696 472. RY*( 14) C 28 0.00002 2.00916 473. RY*( 15) C 28 0.00001 2.32383 474. RY*( 16) C 28 0.00001 4.46486 475. RY*( 17) C 28 0.00000 2.76054 476. RY*( 18) C 28 0.00000 14.03772 477. RY*( 19) C 28 0.00000 1.39001 478. RY*( 20) C 28 0.00000 4.02606 479. RY*( 21) C 28 0.00000 3.27347 480. RY*( 22) C 28 0.00000 1.53938 481. RY*( 1) C 29 0.00648 1.25048 482. RY*( 2) C 29 0.00214 1.29064 483. RY*( 3) C 29 0.00131 0.44305 484. RY*( 4) C 29 0.00076 2.01540 485. RY*( 5) C 29 0.00041 2.02821 486. RY*( 6) C 29 0.00039 2.66657 487. RY*( 7) C 29 0.00014 2.14392 488. RY*( 8) C 29 0.00009 3.50473 489. RY*( 9) C 29 0.00005 1.82710 490. RY*( 10) C 29 0.00005 1.27386 491. RY*( 11) C 29 0.00006 1.71346 492. RY*( 12) C 29 0.00002 2.48151 493. RY*( 13) C 29 0.00003 3.52118 494. RY*( 14) C 29 0.00002 1.77119 495. RY*( 15) C 29 0.00001 1.96397 496. RY*( 16) C 29 0.00000 3.11541 497. RY*( 17) C 29 0.00000 1.30046 498. RY*( 18) C 29 0.00000 17.13463 499. RY*( 19) C 29 0.00000 2.80386 500. RY*( 20) C 29 0.00000 3.14311 501. RY*( 21) C 29 0.00000 2.68131 502. RY*( 22) C 29 0.00001 2.46642 503. RY*( 1) C 30 0.00580 1.42488 504. RY*( 2) C 30 0.00192 1.27502 505. RY*( 3) C 30 0.00116 0.79702 506. RY*( 4) C 30 0.00087 1.92093 507. RY*( 5) C 30 0.00056 1.70698 508. RY*( 6) C 30 0.00046 2.38294 509. RY*( 7) C 30 0.00026 1.69904 510. RY*( 8) C 30 0.00017 2.13641 511. RY*( 9) C 30 0.00009 1.49958 512. RY*( 10) C 30 0.00009 1.97080 513. RY*( 11) C 30 0.00006 3.05701 514. RY*( 12) C 30 0.00004 2.63954 515. RY*( 13) C 30 0.00002 3.04743 516. RY*( 14) C 30 0.00002 1.12458 517. RY*( 15) C 30 0.00001 2.71529 518. RY*( 16) C 30 0.00002 2.89783 519. RY*( 17) C 30 0.00001 1.76501 520. RY*( 18) C 30 0.00000 19.74301 521. RY*( 19) C 30 0.00001 1.10123 522. RY*( 20) C 30 0.00000 3.49368 523. RY*( 21) C 30 0.00001 2.66624 524. RY*( 22) C 30 0.00001 3.08928 525. RY*( 1) H 31 0.00138 0.72649 526. RY*( 2) H 31 0.00026 2.44408 527. RY*( 3) H 31 0.00021 1.98631 528. RY*( 4) H 31 0.00005 2.81082 529. RY*( 5) H 31 0.00005 2.77396 530. RY*( 1) H 32 0.00057 1.14630 531. RY*( 2) H 32 0.00021 1.92715 532. RY*( 3) H 32 0.00016 2.06853 533. RY*( 4) H 32 0.00005 2.58773 534. RY*( 5) H 32 0.00004 2.77891 535. RY*( 1) H 33 0.00048 1.17062 536. RY*( 2) H 33 0.00022 1.92328 537. RY*( 3) H 33 0.00017 2.11206 538. RY*( 4) H 33 0.00004 2.66351 539. RY*( 5) H 33 0.00005 2.56376 540. RY*( 1) H 34 0.00049 1.17964 541. RY*( 2) H 34 0.00022 1.93996 542. RY*( 3) H 34 0.00018 2.08416 543. RY*( 4) H 34 0.00005 2.65639 544. RY*( 5) H 34 0.00005 2.61610 545. RY*( 1) H 35 0.00057 1.67469 546. RY*( 2) H 35 0.00021 1.97909 547. RY*( 3) H 35 0.00016 1.83678 548. RY*( 4) H 35 0.00006 2.65782 549. RY*( 5) H 35 0.00006 2.70522 550. RY*( 1) O 36 0.00273 0.73733 551. RY*( 2) O 36 0.00147 1.08543 552. RY*( 3) O 36 0.00048 0.88231 553. RY*( 4) O 36 0.00031 2.24675 554. RY*( 5) O 36 0.00015 2.10683 555. RY*( 6) O 36 0.00012 2.35849 556. RY*( 7) O 36 0.00008 1.95557 557. RY*( 8) O 36 0.00006 1.98598 558. RY*( 9) O 36 0.00006 1.95050 559. RY*( 10) O 36 0.00003 2.03952 560. RY*( 11) O 36 0.00003 1.97536 561. RY*( 12) O 36 0.00003 2.25146 562. RY*( 13) O 36 0.00002 1.96891 563. RY*( 14) O 36 0.00001 5.16519 564. RY*( 15) O 36 0.00000 5.04866 565. RY*( 16) O 36 0.00000 6.27269 566. RY*( 17) O 36 0.00000 48.98515 567. RY*( 18) O 36 0.00000 5.53137 568. RY*( 19) O 36 0.00000 6.78984 569. RY*( 20) O 36 0.00000 6.79293 570. RY*( 21) O 36 0.00000 4.63901 571. RY*( 22) O 36 0.00000 6.86095 572. RY*( 1) H 37 0.00086 2.05237 573. RY*( 2) H 37 0.00072 2.17253 574. RY*( 3) H 37 0.00027 2.06466 575. RY*( 4) H 37 0.00019 1.55105 576. RY*( 5) H 37 0.00001 2.50393 577. BD*( 1) C 1 - C 2 0.03583 0.36619 578. BD*( 1) C 1 - C 14 0.04408 0.39105 579. BD*( 1) C 1 - C 25 0.04466 0.39064 580. BD*( 1) C 1 - O 36 0.03891 0.25986 581. BD*( 1) C 2 - C 3 0.01172 0.39294 582. BD*( 1) C 2 - H 12 0.01459 0.40513 583. BD*( 1) C 2 - H 13 0.01440 0.40570 584. BD*( 1) C 3 - C 4 0.06254 0.39333 585. BD*( 1) C 3 - H 10 0.01436 0.38988 586. BD*( 1) C 3 - H 11 0.01503 0.38916 587. BD*( 1) C 4 - C 5 0.05576 0.37996 588. BD*( 1) C 4 - O 9 0.01542 0.61856 589. BD*( 2) C 4 - O 9 0.09568 0.01511 590. BD*( 1) C 5 - H 6 0.00421 0.39832 591. BD*( 1) C 5 - H 7 0.00547 0.37751 592. BD*( 1) C 5 - H 8 0.00566 0.38075 593. BD*( 1) C 14 - C 15 0.02429 0.56851 594. BD*( 2) C 14 - C 15 0.34551 0.03139 604(v),599(v),618(r),608(r) 260(g),580(v),579(v) 595. BD*( 1) C 14 - C 19 0.02365 0.56182 596. BD*( 1) C 15 - C 16 0.01600 0.56848 597. BD*( 1) C 15 - H 24 0.01484 0.44056 598. BD*( 1) C 16 - C 17 0.01626 0.57498 599. BD*( 2) C 16 - C 17 0.32122 0.02865 594(v),604(v),304(g),282(g) 600. BD*( 1) C 16 - H 23 0.01396 0.43231 601. BD*( 1) C 17 - C 18 0.01664 0.56783 602. BD*( 1) C 17 - H 22 0.01414 0.43373 603. BD*( 1) C 18 - C 19 0.01536 0.57688 604. BD*( 2) C 18 - C 19 0.30664 0.03139 594(v),599(v),326(g),608(r) 605. BD*( 1) C 18 - H 21 0.01419 0.43262 606. BD*( 1) C 19 - H 20 0.01475 0.44421 607. BD*( 1) C 25 - C 26 0.02417 0.57292 608. BD*( 2) C 25 - C 26 0.33683 0.03863 618(v),613(v),594(r),417(g) 604(r),577(v),578(v),395(g) 505(v) 609. BD*( 1) C 25 - C 30 0.02328 0.56815 610. BD*( 1) C 26 - C 27 0.01594 0.57438 611. BD*( 1) C 26 - H 35 0.01497 0.45429 612. BD*( 1) C 27 - C 28 0.01655 0.57671 613. BD*( 2) C 27 - C 28 0.32814 0.03153 618(v),608(v),461(g),439(g) 614. BD*( 1) C 27 - H 34 0.01413 0.43595 615. BD*( 1) C 28 - C 29 0.01650 0.57137 616. BD*( 1) C 28 - H 33 0.01419 0.43627 617. BD*( 1) C 29 - C 30 0.01564 0.57596 618. BD*( 2) C 29 - C 30 0.32288 0.03162 613(v),608(v),594(r),483(g) 507(g) 619. BD*( 1) C 29 - H 32 0.01390 0.43460 620. BD*( 1) C 30 - H 31 0.01554 0.43588 621. BD*( 1) O 36 - H 37 0.00675 0.42306 ------------------------------- Total Lewis 132.89509 ( 97.7170%) Valence non-Lewis 2.81522 ( 2.0700%) Rydberg non-Lewis 0.28969 ( 0.2130%) ------------------------------- Total unit 1 136.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\C17H18O2\ESSELMAN\31-May- 2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C17H18O2 5-hydroxy-5,5-diphenylpentan-2-one conformer 3\\0,1\C\C,1,1.545020845 \C,2,1.524028849,1,113.5390408\C,3,1.517864855,2,113.6093756,1,174.859 1949,0\C,4,1.515458682,3,116.2427144,2,175.3837018,0\H,5,1.088401275,4 ,109.987505,3,172.1622583,0\H,5,1.094287265,4,109.5432001,3,-67.739846 37,0\H,5,1.092995403,4,110.9591661,3,50.09045233,0\O,4,1.212203511,3,1 22.3450267,2,-4.3686443,0\H,3,1.095356091,2,111.4144449,1,-62.77313813 ,0\H,3,1.095469382,2,110.4985111,1,53.58702974,0\H,2,1.092898451,1,108 .8297474,3,121.5407593,0\H,2,1.09140739,1,109.969367,3,-122.5517398,0\ C,1,1.537881938,2,112.6900857,3,-176.4539256,0\C,14,1.394664718,1,123. 4499972,2,-8.23555486,0\C,15,1.394394941,14,120.7528622,1,179.5212488, 0\C,16,1.387813503,15,120.3623901,14,-0.13339936,0\C,17,1.393168997,16 ,119.3917726,15,0.08752871,0\C,18,1.387430861,17,120.1837475,16,0.1177 2436,0\H,19,1.083020162,18,119.8267804,17,179.6780332,0\H,18,1.0837703 ,17,120.0875785,16,179.820604,0\H,17,1.083512543,16,120.314102,15,-179 .9427655,0\H,16,1.08369536,15,119.4830602,14,-179.9471859,0\H,15,1.081 619974,14,120.616843,19,-179.823059,0\C,1,1.533223962,2,110.4324502,3, 60.30890991,0\C,25,1.393920778,1,121.6920775,2,-113.8601251,0\C,26,1.3 93490541,25,120.5416953,1,179.0166774,0\C,27,1.389005612,26,120.457520 2,25,-0.06933803,0\C,28,1.392289629,27,119.3459433,26,0.21183217,0\C,2 9,1.388917346,28,120.1811242,27,-0.07081091,0\H,30,1.083952122,29,119. 2213339,28,178.8318924,0\H,29,1.08373306,28,120.1348629,27,179.4981623 ,0\H,28,1.083530671,27,120.3815775,26,179.9319727,0\H,27,1.083952433,2 6,119.4931981,25,179.8857751,0\H,26,1.080824815,25,119.35089,30,179.64 82201,0\O,1,1.442827406,2,108.5675995,3,-56.44622935,0\H,36,0.96419268 9,1,107.5683719,2,-76.22496854,0\\Version=ES64L-G16RevC.01\State=1-A\H F=-809.3366766\RMSD=2.853e-09\Dipole=0.3491504,-0.0982178,-0.4980022\Q uadrupole=6.5484081,1.3664742,-7.9148823,-0.3841631,4.8184807,-2.28345 92\PG=C01 [X(C17H18O2)]\\@ The archive entry for this job was punched. THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 54 minutes 41.4 seconds. Elapsed time: 0 days 0 hours 3 minutes 26.6 seconds. File lengths (MBytes): RWF= 203 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Sun May 31 20:09:08 2026.