Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385356/Gau-381293.inp" -scrdir="/scratch/webmo-1704971/385356/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 381294. 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 1-Jun-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; -------- C13H16O3 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 2 B3 3 A2 1 D1 0 C 4 B4 2 A3 3 D2 0 C 5 B5 4 A4 2 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 H 9 B9 8 A8 7 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 5 A11 4 D10 0 H 5 B13 4 A12 2 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 H 17 B17 16 A16 15 D15 0 H 17 B18 16 A17 15 D16 0 H 17 B19 16 A18 15 D17 0 O 16 B20 15 A19 1 D18 0 C 21 B21 16 A20 15 D19 0 C 22 B22 21 A21 16 D20 0 O 16 B23 15 A22 1 D21 0 H 23 B24 24 A23 16 D22 0 H 23 B25 24 A24 16 D23 0 H 22 B26 23 A25 24 D24 0 H 22 B27 23 A26 24 D25 0 H 15 B28 1 A27 2 D26 0 H 15 B29 1 A28 2 D27 0 H 1 B30 2 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 Variables: B1 1.51949 B2 1.21629 B3 1.50216 B4 1.39916 B5 1.38673 B6 1.39339 B7 1.39071 B8 1.39041 B9 1.08211 B10 1.08346 B11 1.0837 B12 1.08354 B13 1.08235 B14 1.52276 B15 1.52613 B16 1.52535 B17 1.09085 B18 1.09121 B19 1.09095 B20 1.44176 B21 1.42673 B22 1.52462 B23 1.42879 B24 1.08958 B25 1.09609 B26 1.09576 B27 1.0914 B28 1.09184 B29 1.09153 B30 1.09485 B31 1.09423 A1 121.16233 A2 120.20499 A3 118.26426 A4 120.58076 A5 120.04457 A6 119.90027 A7 120.03991 A8 119.1177 A9 120.09626 A10 120.08208 A11 119.93942 A12 118.28299 A13 113.07567 A14 113.83145 A15 111.81474 A16 110.4721 A17 110.31089 A18 110.02722 A19 110.6102 A20 109.21459 A21 103.55246 A22 108.93766 A23 108.28474 A24 111.03658 A25 111.53017 A26 113.41661 A27 110.03992 A28 109.89176 A29 108.4129 A30 108.56207 D1 179.99863 D2 -0.06466 D3 -179.98572 D4 -0.00457 D5 0.00104 D6 0.00325 D7 -179.99031 D8 -179.99561 D9 -179.99671 D10 179.99523 D11 0.00933 D12 -0.24501 D13 179.36775 D14 -177.49307 D15 -176.83577 D16 -56.49384 D17 63.70885 D18 -56.2294 D19 123.03384 D20 15.50295 D21 59.49131 D22 155.49545 D23 -84.70499 D24 87.83932 D25 -148.51418 D26 -58.89279 D27 57.82075 D28 122.15461 D29 -122.98714 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 1.519489 3 8 0 1.040787 0.000000 2.148877 4 6 0 -1.318461 -0.000031 2.239313 5 6 0 -1.309465 -0.001450 3.638442 6 6 0 -2.498761 -0.001840 4.351607 7 6 0 -3.717377 -0.000720 3.675944 8 6 0 -3.739075 0.000768 2.285408 9 6 0 -2.546433 0.001069 1.570667 10 1 0 -2.580729 0.002393 0.489106 11 1 0 -4.684829 0.001714 1.756796 12 1 0 -4.647150 -0.000970 4.232658 13 1 0 -2.479666 -0.003021 5.434976 14 1 0 -0.353048 -0.002313 4.145149 15 6 0 1.400907 0.005991 -0.596840 16 6 0 1.421136 -0.009327 -2.122755 17 6 0 2.843769 -0.064595 -2.670249 18 1 0 2.835224 -0.018280 -3.760080 19 1 0 3.429851 0.772332 -2.287115 20 1 0 3.322932 -0.998147 -2.371838 21 8 0 0.687471 -1.142656 -2.628685 22 6 0 -0.344690 -0.682934 -3.499814 23 6 0 0.055192 0.757667 -3.798504 24 8 0 0.731265 1.144267 -2.607243 25 1 0 -0.789972 1.429486 -3.945292 26 1 0 0.720565 0.822196 -4.667143 27 1 0 -1.314520 -0.734103 -2.992376 28 1 0 -0.371882 -1.318317 -4.386774 29 1 0 1.949062 0.886576 -0.255951 30 1 0 1.960541 -0.860363 -0.239507 31 1 0 -0.552852 -0.879459 -0.345821 32 1 0 -0.564764 0.870087 -0.348329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519489 0.000000 3 O 2.387658 1.216292 0.000000 4 C 2.598627 1.502161 2.360981 0.000000 5 C 3.866905 2.490916 2.782533 1.399158 0.000000 6 C 5.017997 3.776864 4.168983 2.419689 1.386734 7 C 5.227949 4.297579 4.997205 2.796194 2.408204 8 C 4.382211 3.816715 4.781812 2.421053 2.780955 9 C 2.991875 2.546948 3.633521 1.398214 2.409520 10 H 2.626669 2.778822 3.983745 2.157904 3.396239 11 H 5.003394 4.690835 5.739025 3.400773 3.864412 12 H 6.285809 5.381198 6.057621 3.879896 3.390167 13 H 5.973920 4.634630 4.815812 3.400098 2.144040 14 H 4.160158 2.649291 2.434725 2.136408 1.082352 15 C 1.522759 2.537996 2.769239 3.929219 5.028298 16 C 2.554566 3.909688 4.288542 5.151031 6.375550 17 C 3.901465 5.064099 5.145765 6.436779 7.553338 18 H 4.709250 5.992719 6.175444 7.296996 8.480380 19 H 4.194195 5.181757 5.097269 6.605420 7.627062 20 H 4.202831 5.213501 5.161525 6.618268 7.653493 21 O 2.947587 4.357250 4.924997 5.387649 6.675851 22 C 3.582445 5.077264 5.856079 5.861072 7.235324 23 C 3.873724 5.371978 6.075919 6.238290 7.599125 24 O 2.939696 4.344423 4.901615 5.385155 6.669769 25 H 4.269990 5.703623 6.521810 6.369628 7.735016 26 H 4.793479 6.282486 6.872894 7.247952 8.589653 27 H 3.349804 4.756448 5.702531 5.282940 6.671173 28 H 4.595655 6.063019 6.815301 6.821944 8.186409 29 H 2.156472 2.781555 2.719224 4.205844 5.154889 30 H 2.154370 2.770923 2.700102 4.199592 5.144818 31 H 1.094845 2.135058 3.088147 2.835925 4.149423 32 H 1.094231 2.136528 3.093684 2.832147 4.148312 6 7 8 9 10 6 C 0.000000 7 C 1.393394 0.000000 8 C 2.409889 1.390706 0.000000 9 C 2.781350 2.409004 1.390413 0.000000 10 H 3.863373 3.383476 2.137398 1.082105 0.000000 11 H 3.392927 2.149209 1.083458 2.146481 2.456476 12 H 2.151680 1.083702 2.148578 3.391048 4.276013 13 H 1.083538 2.150843 3.392035 3.864887 4.946905 14 H 2.155622 3.396890 3.863137 3.382145 4.281265 15 C 6.300365 6.667350 5.892945 4.503288 4.127071 16 C 7.568555 7.747858 6.786736 5.420617 4.778795 17 C 8.823436 9.128356 8.239942 6.858860 6.277833 18 H 9.708302 9.911172 8.931388 7.574924 6.883935 19 H 8.934227 9.340158 8.537961 7.154950 6.665379 20 H 8.949270 9.334691 8.518199 7.140814 6.636210 21 O 7.757449 7.775284 6.711933 5.422251 4.659709 22 C 8.169989 7.958136 6.742262 5.570037 4.623963 23 C 8.574604 8.406830 7.209947 6.014058 5.089412 24 O 7.757075 7.783305 6.725292 5.431863 4.675527 25 H 8.591111 8.288451 7.039891 5.962495 4.990721 26 H 9.611500 9.485758 8.300668 7.089273 6.177177 27 H 7.474806 7.125873 5.854358 4.783247 3.777093 28 H 9.089336 8.828126 7.589202 6.477697 5.513392 29 H 6.465447 6.953820 6.292699 4.932558 4.675028 30 H 6.457613 6.950431 6.293041 4.932709 4.679568 31 H 5.159710 5.192397 4.224947 2.902175 2.363694 32 H 5.156549 5.185754 4.215274 2.892188 2.349107 11 12 13 14 15 11 H 0.000000 12 H 2.476151 0.000000 13 H 4.288563 2.478620 0.000000 14 H 4.946571 4.294993 2.487198 0.000000 15 C 6.525013 7.739709 7.172289 5.055976 0.000000 16 C 7.234214 8.787232 8.505034 6.514170 1.526126 17 C 8.734009 10.186660 9.697290 7.528159 2.527026 18 H 9.326710 10.948520 10.620609 8.523965 3.473318 19 H 9.099181 10.408813 9.754704 7.502295 2.749713 20 H 9.064743 10.398843 9.777871 7.548221 2.802336 21 O 7.028772 8.765823 8.737972 6.947510 2.440651 22 C 6.851094 8.875098 9.211454 7.675206 3.456731 23 C 7.341704 9.337404 9.605274 7.990360 3.553395 24 O 7.048711 8.776284 8.735195 6.934348 2.405372 25 H 7.051400 9.154392 9.638287 8.227770 4.247167 26 H 8.435547 10.425757 10.628982 8.915658 4.206711 27 H 5.869842 7.990308 8.538871 7.239076 3.695927 28 H 7.621511 9.711227 10.131117 8.632841 4.388641 29 H 6.988750 8.027787 7.265787 5.045743 1.091838 30 H 6.992091 8.024986 7.256048 5.031318 1.091534 31 H 4.719183 6.204634 6.156165 4.580188 2.159678 32 H 4.707500 6.197585 6.154330 4.582276 2.161546 16 17 18 19 20 16 C 0.000000 17 C 1.525349 0.000000 18 H 2.163459 1.090848 0.000000 19 H 2.161699 1.091207 1.774338 0.000000 20 H 2.157923 1.090947 1.767828 1.775727 0.000000 21 O 1.441757 2.411134 2.675280 3.362217 2.651888 22 C 2.338414 3.352133 3.259043 4.223222 3.850083 23 C 2.293952 3.118531 2.886547 3.697680 3.974466 24 O 1.428787 2.434747 2.665933 2.742843 3.370771 25 H 3.206373 4.130629 3.907989 4.581300 5.028433 26 H 2.766973 3.046635 2.449683 3.606557 3.918468 27 H 2.960634 4.224142 4.280438 5.027504 4.686229 28 H 3.170828 3.854697 3.516870 4.820017 4.220679 29 H 2.136892 2.744825 3.725985 2.516231 3.149076 30 H 2.135848 2.705891 3.724058 3.002876 2.534152 31 H 2.794863 4.195713 4.886498 4.728527 4.374990 32 H 2.804596 4.228835 4.897873 4.441328 4.764353 21 22 23 24 25 21 O 0.000000 22 C 1.426733 0.000000 23 C 2.319371 1.524615 0.000000 24 O 2.287443 2.300658 1.423249 0.000000 25 H 3.245336 2.204324 1.089582 2.045944 0.000000 26 H 2.831439 2.182393 1.096092 2.084953 1.780896 27 H 2.075368 1.095756 2.179754 2.803897 2.421635 28 H 2.060088 1.091397 2.199582 3.232334 2.814271 29 H 3.367382 4.271687 4.019084 2.660452 4.626910 30 H 2.721869 3.996896 4.349119 3.337041 5.151852 31 H 2.611349 3.166959 3.869227 3.295217 4.282949 32 H 3.289263 3.520251 3.507234 2.618694 3.647162 26 27 28 29 30 26 H 0.000000 27 H 3.060797 0.000000 28 H 2.419472 1.781633 0.000000 29 H 4.579515 4.556927 5.226091 0.000000 30 H 4.896173 4.280217 4.780141 1.747055 0.000000 31 H 4.815708 2.757811 4.068740 3.063745 2.515714 32 H 4.506275 3.182224 4.597321 2.515576 3.063244 31 32 31 H 0.000000 32 H 1.749589 0.000000 Stoichiometry C13H16O3 Framework group C1[X(C13H16O3)] Deg. of freedom 90 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 0.221810 -0.292242 -0.000197 2 6 0 -1.092213 -1.055242 0.004391 3 8 0 -1.113869 -2.271340 0.006366 4 6 0 -2.376761 -0.276513 0.006439 5 6 0 -3.582185 -0.986857 0.009245 6 6 0 -4.796116 -0.316485 0.010923 7 6 0 -4.823735 1.076635 0.009916 8 6 0 -3.632120 1.793649 0.007204 9 6 0 -2.415147 1.121174 0.005432 10 1 0 -1.497053 1.693932 0.003488 11 1 0 -3.649890 2.876961 0.006486 12 1 0 -5.772052 1.601137 0.011280 13 1 0 -5.723406 -0.877005 0.013015 14 1 0 -3.540118 -2.068391 0.009981 15 6 0 1.441419 -1.204015 0.004092 16 6 0 2.771118 -0.455306 -0.015832 17 6 0 3.958805 -1.410743 -0.072651 18 1 0 4.897097 -0.856030 -0.029627 19 1 0 3.923932 -2.108644 0.765472 20 1 0 3.938950 -1.976433 -1.005263 21 8 0 2.837311 0.431416 -1.150736 22 6 0 3.073535 1.762168 -0.693720 23 6 0 3.536344 1.568615 0.746001 24 8 0 2.846648 0.386386 1.136245 25 1 0 3.240619 2.374268 1.417313 26 1 0 4.621805 1.429494 0.807955 27 1 0 2.147586 2.345974 -0.743426 28 1 0 3.825269 2.230061 -1.331780 29 1 0 1.424146 -1.847835 0.885742 30 1 0 1.411191 -1.868777 -0.861139 31 1 0 0.240992 0.358119 -0.880736 32 1 0 0.241685 0.372440 0.868794 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2272280 0.2365324 0.2088107 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 0.8588500000D+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 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 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 **** 9 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 **** 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 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 **** 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 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 **** 19 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 21 0 S 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 **** 22 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 **** 23 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 **** 24 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 **** 25 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 **** 26 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 **** 27 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 28 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 29 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 30 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 31 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 32 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 560 symmetry adapted cartesian basis functions of A symmetry. There are 528 symmetry adapted basis functions of A symmetry. 528 basis functions, 800 primitive gaussians, 560 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1073.7197747988 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 528 RedAO= T EigKep= 1.56D-06 NBF= 528 NBsUse= 526 1.00D-06 EigRej= 7.43D-07 NBFU= 526 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) = -730.903532091 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0041 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13904 -19.13313 -19.11146 -10.27920 -10.26195 Alpha occ. eigenvalues -- -10.23003 -10.22852 -10.19065 -10.18989 -10.18926 Alpha occ. eigenvalues -- -10.18654 -10.18464 -10.18320 -10.17696 -10.16846 Alpha occ. eigenvalues -- -10.16183 -1.09509 -1.04632 -1.00073 -0.87298 Alpha occ. eigenvalues -- -0.81877 -0.78257 -0.76284 -0.75706 -0.72020 Alpha occ. eigenvalues -- -0.67553 -0.64294 -0.63030 -0.61529 -0.58003 Alpha occ. eigenvalues -- -0.55508 -0.52905 -0.51618 -0.50362 -0.48619 Alpha occ. eigenvalues -- -0.47650 -0.46701 -0.46100 -0.45430 -0.44180 Alpha occ. eigenvalues -- -0.43630 -0.42867 -0.42683 -0.41219 -0.39749 Alpha occ. eigenvalues -- -0.39586 -0.37658 -0.37264 -0.36907 -0.36143 Alpha occ. eigenvalues -- -0.35555 -0.35182 -0.34807 -0.34476 -0.28185 Alpha occ. eigenvalues -- -0.27083 -0.26765 -0.26608 -0.25775 Alpha virt. eigenvalues -- -0.06601 -0.02497 -0.00621 0.00420 0.01234 Alpha virt. eigenvalues -- 0.01545 0.02395 0.02554 0.02814 0.03987 Alpha virt. eigenvalues -- 0.04108 0.04215 0.04578 0.05200 0.05291 Alpha virt. eigenvalues -- 0.06447 0.06578 0.06718 0.07506 0.08048 Alpha virt. eigenvalues -- 0.08384 0.08697 0.09131 0.09750 0.10017 Alpha virt. eigenvalues -- 0.10409 0.11785 0.12394 0.12899 0.12994 Alpha virt. eigenvalues -- 0.13411 0.13449 0.14050 0.14138 0.14862 Alpha virt. eigenvalues -- 0.15183 0.15309 0.15516 0.16009 0.16702 Alpha virt. eigenvalues -- 0.16915 0.17193 0.17469 0.17834 0.17987 Alpha virt. eigenvalues -- 0.18088 0.18892 0.19221 0.19497 0.19765 Alpha virt. eigenvalues -- 0.20107 0.20492 0.20729 0.20856 0.21480 Alpha virt. eigenvalues -- 0.21820 0.22427 0.22711 0.23153 0.23663 Alpha virt. eigenvalues -- 0.23917 0.24220 0.24632 0.24860 0.25339 Alpha virt. eigenvalues -- 0.26578 0.26940 0.27039 0.27418 0.27639 Alpha virt. eigenvalues -- 0.28089 0.28704 0.29429 0.29801 0.30085 Alpha virt. eigenvalues -- 0.30330 0.30900 0.31680 0.31989 0.32833 Alpha virt. eigenvalues -- 0.33599 0.33880 0.34090 0.34392 0.34737 Alpha virt. eigenvalues -- 0.35590 0.35960 0.36397 0.36883 0.37584 Alpha virt. eigenvalues -- 0.38345 0.38913 0.40156 0.41763 0.42832 Alpha virt. eigenvalues -- 0.44130 0.44504 0.46106 0.46884 0.47056 Alpha virt. eigenvalues -- 0.47526 0.47916 0.48769 0.50059 0.50318 Alpha virt. eigenvalues -- 0.50951 0.51181 0.51988 0.52315 0.52803 Alpha virt. eigenvalues -- 0.53559 0.54348 0.54679 0.54907 0.55593 Alpha virt. eigenvalues -- 0.56914 0.57253 0.58004 0.59109 0.59616 Alpha virt. eigenvalues -- 0.60251 0.60732 0.60875 0.61836 0.62067 Alpha virt. eigenvalues -- 0.62603 0.62875 0.63454 0.63921 0.64454 Alpha virt. eigenvalues -- 0.65189 0.65402 0.65860 0.66886 0.66996 Alpha virt. eigenvalues -- 0.67564 0.67945 0.69195 0.69523 0.69945 Alpha virt. eigenvalues -- 0.70874 0.71738 0.72733 0.73027 0.73400 Alpha virt. eigenvalues -- 0.73781 0.74423 0.75669 0.76021 0.76483 Alpha virt. eigenvalues -- 0.77823 0.78097 0.78344 0.79222 0.80419 Alpha virt. eigenvalues -- 0.80682 0.81705 0.82423 0.83320 0.84054 Alpha virt. eigenvalues -- 0.84378 0.85193 0.85980 0.86853 0.87681 Alpha virt. eigenvalues -- 0.90588 0.91270 0.92468 0.92937 0.94792 Alpha virt. eigenvalues -- 0.96544 0.97304 0.98057 0.99120 0.99586 Alpha virt. eigenvalues -- 1.01715 1.02047 1.03096 1.03992 1.05333 Alpha virt. eigenvalues -- 1.06546 1.07503 1.08088 1.09728 1.10644 Alpha virt. eigenvalues -- 1.11287 1.12878 1.13284 1.13642 1.14893 Alpha virt. eigenvalues -- 1.15642 1.17347 1.17803 1.18745 1.18860 Alpha virt. eigenvalues -- 1.20440 1.21753 1.22520 1.23176 1.23614 Alpha virt. eigenvalues -- 1.24104 1.24882 1.25905 1.26977 1.27801 Alpha virt. eigenvalues -- 1.29191 1.29572 1.30481 1.30595 1.30959 Alpha virt. eigenvalues -- 1.32174 1.32491 1.33248 1.34119 1.34419 Alpha virt. eigenvalues -- 1.35115 1.36951 1.37906 1.38913 1.39454 Alpha virt. eigenvalues -- 1.40952 1.42244 1.44992 1.46390 1.47364 Alpha virt. eigenvalues -- 1.47922 1.48451 1.50114 1.50829 1.52589 Alpha virt. eigenvalues -- 1.53805 1.56166 1.56488 1.57582 1.59703 Alpha virt. eigenvalues -- 1.61040 1.62432 1.63137 1.63633 1.64502 Alpha virt. eigenvalues -- 1.65017 1.68950 1.71655 1.71826 1.74122 Alpha virt. eigenvalues -- 1.75218 1.77003 1.77857 1.80160 1.81000 Alpha virt. eigenvalues -- 1.81547 1.82904 1.83675 1.85549 1.86689 Alpha virt. eigenvalues -- 1.87573 1.89035 1.90628 1.95214 1.97227 Alpha virt. eigenvalues -- 1.97922 1.98791 2.00762 2.02391 2.04451 Alpha virt. eigenvalues -- 2.08318 2.10904 2.12335 2.15802 2.16768 Alpha virt. eigenvalues -- 2.19593 2.21558 2.22079 2.22655 2.23025 Alpha virt. eigenvalues -- 2.24123 2.25522 2.26361 2.26878 2.28866 Alpha virt. eigenvalues -- 2.31037 2.31728 2.32650 2.33934 2.34808 Alpha virt. eigenvalues -- 2.35306 2.37679 2.38700 2.40281 2.41216 Alpha virt. eigenvalues -- 2.42588 2.45864 2.47258 2.48351 2.50385 Alpha virt. eigenvalues -- 2.51665 2.52769 2.56313 2.57594 2.61787 Alpha virt. eigenvalues -- 2.61979 2.63714 2.65337 2.66517 2.67443 Alpha virt. eigenvalues -- 2.68147 2.68571 2.72504 2.74121 2.75010 Alpha virt. eigenvalues -- 2.76268 2.76784 2.78381 2.79279 2.81042 Alpha virt. eigenvalues -- 2.82926 2.83198 2.84139 2.84267 2.87693 Alpha virt. eigenvalues -- 2.89489 2.89612 2.92786 2.94951 2.97253 Alpha virt. eigenvalues -- 2.97413 2.97712 3.01208 3.03310 3.06085 Alpha virt. eigenvalues -- 3.09007 3.11019 3.11183 3.12638 3.13001 Alpha virt. eigenvalues -- 3.13768 3.16472 3.19666 3.22259 3.25404 Alpha virt. eigenvalues -- 3.25662 3.27791 3.28501 3.28780 3.29589 Alpha virt. eigenvalues -- 3.30525 3.31032 3.31878 3.33132 3.34846 Alpha virt. eigenvalues -- 3.35592 3.36336 3.37631 3.39001 3.40279 Alpha virt. eigenvalues -- 3.41404 3.42353 3.44057 3.44249 3.46263 Alpha virt. eigenvalues -- 3.47627 3.48658 3.49543 3.50390 3.51180 Alpha virt. eigenvalues -- 3.52530 3.53114 3.54825 3.56399 3.56839 Alpha virt. eigenvalues -- 3.56890 3.57759 3.58686 3.59663 3.61205 Alpha virt. eigenvalues -- 3.62153 3.62878 3.62950 3.64322 3.64813 Alpha virt. eigenvalues -- 3.65225 3.66942 3.67361 3.69748 3.70770 Alpha virt. eigenvalues -- 3.71568 3.74391 3.75418 3.76450 3.77188 Alpha virt. eigenvalues -- 3.77520 3.78635 3.80643 3.82414 3.86749 Alpha virt. eigenvalues -- 3.87364 3.91375 3.92273 3.93380 3.94158 Alpha virt. eigenvalues -- 3.95128 3.97590 3.98744 4.03077 4.03577 Alpha virt. eigenvalues -- 4.07013 4.10361 4.11617 4.16639 4.18372 Alpha virt. eigenvalues -- 4.19608 4.22021 4.25121 4.25408 4.29346 Alpha virt. eigenvalues -- 4.30953 4.32274 4.38716 4.48844 4.50462 Alpha virt. eigenvalues -- 4.53435 4.58488 4.62270 4.68974 4.82867 Alpha virt. eigenvalues -- 4.93623 5.10509 5.18165 5.24362 5.29831 Alpha virt. eigenvalues -- 5.43814 5.45994 5.52459 5.54923 5.81721 Alpha virt. eigenvalues -- 6.06943 6.83501 6.91269 6.99007 7.06694 Alpha virt. eigenvalues -- 7.08610 7.11936 7.13211 7.15792 7.19424 Alpha virt. eigenvalues -- 7.24594 7.26438 7.31513 7.36637 7.52008 Alpha virt. eigenvalues -- 7.55290 23.67377 23.83627 23.91580 23.93826 Alpha virt. eigenvalues -- 23.99399 24.00183 24.01243 24.05472 24.10341 Alpha virt. eigenvalues -- 24.11752 24.13264 24.19368 24.22279 50.03134 Alpha virt. eigenvalues -- 50.06610 50.10659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13904 -19.13313 -19.11146 -10.27920 -10.26195 1 1 C 1S 0.00001 0.00000 -0.00002 -0.00003 0.00082 2 2S -0.00002 -0.00001 0.00007 0.00003 0.00060 3 2PX -0.00003 -0.00002 -0.00004 0.00013 -0.00029 4 2PY -0.00003 -0.00002 -0.00012 0.00004 -0.00023 5 2PZ 0.00003 -0.00002 -0.00000 0.00000 0.00000 6 3S 0.00051 0.00037 -0.00052 -0.00042 0.00063 7 3PX 0.00027 0.00018 0.00046 -0.00075 -0.00001 8 3PY 0.00024 0.00015 0.00053 -0.00020 0.00031 9 3PZ -0.00007 0.00005 0.00001 -0.00003 -0.00001 10 4S -0.00337 -0.00274 0.00642 -0.00230 0.01329 11 4PX -0.00065 -0.00183 -0.00734 -0.00094 -0.00779 12 4PY -0.00007 -0.00083 0.00166 0.00135 -0.00128 13 4PZ 0.00169 -0.00195 0.00006 -0.00007 -0.00000 14 5S 0.02287 0.01818 -0.00708 0.02282 0.06162 15 5PX 0.00795 0.01311 -0.01170 -0.05639 -0.04139 16 5PY 0.00023 0.00253 -0.00377 -0.00546 -0.00856 17 5PZ 0.00143 -0.00096 -0.00006 0.00056 0.00011 18 6D 0 -0.00004 -0.00003 0.00001 0.00012 -0.00013 19 6D+1 -0.00001 0.00002 0.00000 -0.00000 -0.00000 20 6D-1 0.00002 -0.00002 0.00000 0.00000 -0.00000 21 6D+2 0.00009 0.00007 -0.00014 -0.00014 0.00004 22 6D-2 0.00008 0.00006 -0.00011 -0.00009 0.00012 23 7D 0 0.00053 0.00026 0.00009 -0.00096 0.00134 24 7D+1 -0.00007 0.00002 -0.00001 0.00001 0.00000 25 7D-1 0.00005 -0.00012 0.00001 -0.00008 0.00000 26 7D+2 -0.00078 -0.00061 0.00158 0.00090 -0.00036 27 7D-2 -0.00056 -0.00036 -0.00007 0.00093 -0.00032 28 2 C 1S 0.00001 0.00000 0.00001 -0.00012 0.56304 29 2S -0.00002 -0.00002 -0.00004 -0.00005 0.46293 30 2PX -0.00005 -0.00003 0.00004 0.00012 0.00010 31 2PY -0.00003 -0.00002 -0.00027 0.00002 -0.00007 32 2PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 33 3S 0.00007 0.00014 0.00105 -0.00028 0.02420 34 3PX 0.00038 0.00026 -0.00043 -0.00090 -0.00178 35 3PY 0.00016 0.00013 -0.00063 -0.00025 -0.00354 36 3PZ -0.00000 -0.00002 -0.00000 0.00000 0.00001 37 4S 0.00173 -0.00162 0.01154 -0.00316 -0.01698 38 4PX 0.00126 0.00151 -0.00607 0.00227 -0.00425 39 4PY -0.00077 -0.00137 -0.02148 -0.00033 -0.01728 40 4PZ -0.00051 0.00057 0.00004 -0.00002 0.00005 41 5S -0.01267 -0.00972 -0.00581 -0.02181 -0.06229 42 5PX -0.01479 -0.00245 -0.01003 -0.03600 -0.05024 43 5PY -0.00177 -0.00027 -0.00032 -0.00084 -0.02230 44 5PZ -0.00099 0.00023 0.00006 -0.00047 0.00003 45 6D 0 0.00001 0.00000 0.00020 0.00003 -0.00113 46 6D+1 0.00001 -0.00001 0.00000 0.00000 -0.00000 47 6D-1 0.00003 -0.00003 0.00000 0.00000 -0.00000 48 6D+2 0.00002 0.00002 -0.00003 -0.00008 -0.00069 49 6D-2 0.00001 0.00000 -0.00004 -0.00005 -0.00004 50 7D 0 -0.00027 -0.00007 -0.00105 0.00019 -0.00055 51 7D+1 -0.00007 0.00005 -0.00001 -0.00000 0.00001 52 7D-1 -0.00021 0.00021 -0.00001 0.00001 -0.00000 53 7D+2 -0.00015 -0.00018 0.00168 0.00040 -0.00281 54 7D-2 0.00050 0.00049 -0.00001 -0.00045 -0.00192 55 3 O 1S 0.00001 0.00000 0.55130 -0.00000 -0.00009 56 2S 0.00000 0.00000 0.46964 -0.00001 -0.00015 57 2PX -0.00000 -0.00000 -0.00000 -0.00000 0.00002 58 2PY -0.00000 -0.00000 0.00120 0.00000 0.00065 59 2PZ 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 60 3S 0.00004 0.00001 0.01520 0.00010 0.00188 61 3PX 0.00002 0.00001 0.00002 0.00003 -0.00007 62 3PY 0.00001 0.00001 0.00046 0.00002 -0.00168 63 3PZ -0.00002 0.00003 -0.00000 0.00000 0.00000 64 4S -0.00080 -0.00050 -0.02088 0.00031 -0.01589 65 4PX 0.00009 0.00013 0.00032 -0.00063 -0.00076 66 4PY -0.00043 -0.00020 -0.00660 0.00021 -0.00862 67 4PZ -0.00004 0.00002 0.00001 -0.00001 0.00001 68 5S -0.00123 -0.00058 -0.00861 0.00076 -0.00183 69 5PX -0.00037 -0.00028 0.00024 0.00067 0.00233 70 5PY -0.00027 -0.00018 -0.00319 0.00025 0.00396 71 5PZ 0.00027 -0.00020 0.00001 0.00009 0.00000 72 6D 0 -0.00001 0.00000 -0.00016 0.00000 -0.00012 73 6D+1 -0.00001 0.00001 -0.00000 -0.00000 0.00000 74 6D-1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 75 6D+2 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-2.955912 0.359454 -0.127752 8.953920 1.683523 0.554202 5 C -1.004259 -0.791231 0.073857 1.683523 7.237968 -0.030503 6 C -0.752731 -0.625592 -0.024460 0.554202 -0.030503 6.713220 7 C -0.079967 -0.223211 -0.005757 -0.412449 0.218770 0.461884 8 C -0.309597 0.198948 -0.028227 0.131194 -0.893365 0.480528 9 C 0.309116 0.812934 -0.155994 -1.071467 -0.439440 -0.649996 10 H 0.008879 -0.006848 0.000386 -0.071760 0.003683 -0.000576 11 H 0.004524 0.003518 0.000019 0.026331 0.006439 0.009002 12 H 0.000349 0.000450 0.000007 0.003690 0.014792 -0.062556 13 H 0.000833 0.005344 0.000165 0.010744 -0.032275 0.407858 14 H 0.037656 0.039351 0.010630 -0.058544 0.418727 -0.136824 15 C 0.426015 -1.723672 -0.166144 -2.154403 -0.860561 -0.160437 16 C 0.178739 -0.511240 0.023005 0.076424 0.103436 0.005888 17 C -0.219711 0.270843 -0.002856 0.029082 0.017806 0.003640 18 H 0.003120 0.004400 -0.000015 0.000082 0.000025 0.000002 19 H -0.003161 0.001807 0.000008 -0.000397 0.000008 0.000008 20 H -0.001947 -0.009982 0.000040 -0.000680 -0.000172 -0.000012 21 O 0.115997 -0.025222 -0.000115 0.043648 0.002024 -0.000778 22 C 0.075254 0.017228 -0.000701 0.000422 -0.003105 -0.000530 23 C 0.232098 -0.057690 -0.000403 0.024372 0.000555 -0.000873 24 O -0.040320 0.104695 -0.000895 0.030528 0.002470 0.000558 25 H -0.005285 -0.004719 0.000003 -0.002330 -0.000201 -0.000017 26 H 0.004360 0.009744 -0.000005 0.000922 0.000099 0.000010 27 H -0.044556 0.001421 -0.000023 -0.015691 -0.001659 0.000099 28 H 0.009742 0.003464 -0.000000 0.001245 0.000102 0.000005 29 H -0.080382 0.068017 0.001784 0.017546 0.003416 0.000431 30 H -0.103213 0.064911 0.001666 0.007873 0.001081 0.000417 31 H 0.435641 -0.043544 -0.000990 0.032135 0.011423 -0.001330 32 H 0.397094 -0.023606 -0.001133 0.028201 0.012387 0.000254 7 8 9 10 11 12 1 C -0.079967 -0.309597 0.309116 0.008879 0.004524 0.000349 2 C -0.223211 0.198948 0.812934 -0.006848 0.003518 0.000450 3 O -0.005757 -0.028227 -0.155994 0.000386 0.000019 0.000007 4 C -0.412449 0.131194 -1.071467 -0.071760 0.026331 0.003690 5 C 0.218770 -0.893365 -0.439440 0.003683 0.006439 0.014792 6 C 0.461884 0.480528 -0.649996 -0.000576 0.009002 -0.062556 7 C 5.326363 0.178037 0.334801 0.018641 -0.065236 0.421832 8 C 0.178037 7.130914 -1.038822 -0.052888 0.379372 -0.047759 9 C 0.334801 -1.038822 8.084507 0.422127 -0.027033 0.005254 10 H 0.018641 -0.052888 0.422127 0.585231 -0.005910 -0.000424 11 H -0.065236 0.379372 -0.027033 -0.005910 0.588869 -0.005687 12 H 0.421832 -0.047759 0.005254 -0.000424 -0.005687 0.586281 13 H -0.067990 0.014566 -0.002511 0.000114 -0.000393 -0.005741 14 H 0.015555 -0.006946 0.021069 -0.000364 0.000099 -0.000333 15 C -0.043607 0.225173 0.239560 -0.001659 0.000135 0.000010 16 C 0.001905 -0.083896 -0.059410 0.000464 0.000098 0.000001 17 C -0.000270 -0.000651 0.003395 -0.000571 0.000001 0.000000 18 H 0.000000 0.000010 0.000151 0.000000 0.000000 -0.000000 19 H -0.000002 0.000018 -0.000003 0.000000 -0.000000 0.000000 20 H 0.000000 0.000003 -0.000047 0.000000 -0.000000 0.000000 21 O 0.000502 -0.004991 -0.010705 -0.000137 0.000001 -0.000000 22 C 0.000463 0.009401 0.009657 0.000144 -0.000009 -0.000000 23 C 0.000268 -0.010912 -0.019432 0.000604 0.000015 -0.000000 24 O -0.000133 0.000402 -0.003182 -0.000182 0.000001 -0.000000 25 H 0.000021 0.000673 0.000660 0.000010 -0.000000 0.000000 26 H -0.000004 -0.000009 0.000006 -0.000002 0.000000 -0.000000 27 H -0.000231 0.005420 0.003053 0.000302 -0.000002 0.000000 28 H 0.000002 -0.000228 -0.000648 -0.000007 0.000000 -0.000000 29 H 0.000089 0.000158 0.003558 0.000004 0.000000 -0.000000 30 H 0.000008 0.001213 0.006663 0.000002 0.000000 -0.000000 31 H 0.000937 -0.008430 -0.009801 -0.000341 0.000002 0.000000 32 H 0.000281 -0.001601 -0.008262 -0.000333 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000833 0.037656 0.426015 0.178739 -0.219711 0.003120 2 C 0.005344 0.039351 -1.723672 -0.511240 0.270843 0.004400 3 O 0.000165 0.010630 -0.166144 0.023005 -0.002856 -0.000015 4 C 0.010744 -0.058544 -2.154403 0.076424 0.029082 0.000082 5 C -0.032275 0.418727 -0.860561 0.103436 0.017806 0.000025 6 C 0.407858 -0.136824 -0.160437 0.005888 0.003640 0.000002 7 C -0.067990 0.015555 -0.043607 0.001905 -0.000270 0.000000 8 C 0.014566 -0.006946 0.225173 -0.083896 -0.000651 0.000010 9 C -0.002511 0.021069 0.239560 -0.059410 0.003395 0.000151 10 H 0.000114 -0.000364 -0.001659 0.000464 -0.000571 0.000000 11 H -0.000393 0.000099 0.000135 0.000098 0.000001 0.000000 12 H -0.005741 -0.000333 0.000010 0.000001 0.000000 -0.000000 13 H 0.585624 -0.005550 0.000064 0.000005 0.000000 0.000000 14 H -0.005550 0.536756 0.005610 0.000011 -0.000031 0.000000 15 C 0.000064 0.005610 11.822834 -1.102284 -0.498199 0.057671 16 C 0.000005 0.000011 -1.102284 7.869564 -0.448122 -0.104713 17 C 0.000000 -0.000031 -0.498199 -0.448122 6.431806 0.428343 18 H 0.000000 0.000000 0.057671 -0.104713 0.428343 0.565142 19 H -0.000000 0.000000 0.015101 -0.045194 0.397536 -0.025785 20 H -0.000000 0.000000 -0.030557 0.047599 0.362956 -0.023857 21 O -0.000000 0.000000 -0.211787 0.306676 -0.086548 -0.008228 22 C 0.000000 0.000005 0.027621 -0.389858 -0.017022 -0.010262 23 C 0.000000 0.000013 -0.152382 -0.162348 -0.193239 0.001470 24 O 0.000000 0.000000 -0.238907 0.396367 -0.095035 -0.006968 25 H -0.000000 0.000000 0.022202 -0.007309 -0.006671 -0.000030 26 H -0.000000 -0.000000 0.001615 -0.027786 0.046603 0.000835 27 H 0.000000 0.000000 0.099044 0.005541 -0.017238 -0.000061 28 H 0.000000 -0.000000 -0.028175 -0.016301 0.010509 0.000092 29 H 0.000000 -0.000007 0.377687 -0.051977 -0.009372 0.000014 30 H 0.000000 -0.000006 0.435071 -0.086294 0.002689 0.000134 31 H -0.000000 0.000013 -0.078775 0.002733 -0.008795 0.000010 32 H -0.000000 0.000010 -0.077876 0.010638 0.002049 0.000009 19 20 21 22 23 24 1 C -0.003161 -0.001947 0.115997 0.075254 0.232098 -0.040320 2 C 0.001807 -0.009982 -0.025222 0.017228 -0.057690 0.104695 3 O 0.000008 0.000040 -0.000115 -0.000701 -0.000403 -0.000895 4 C -0.000397 -0.000680 0.043648 0.000422 0.024372 0.030528 5 C 0.000008 -0.000172 0.002024 -0.003105 0.000555 0.002470 6 C 0.000008 -0.000012 -0.000778 -0.000530 -0.000873 0.000558 7 C -0.000002 0.000000 0.000502 0.000463 0.000268 -0.000133 8 C 0.000018 0.000003 -0.004991 0.009401 -0.010912 0.000402 9 C -0.000003 -0.000047 -0.010705 0.009657 -0.019432 -0.003182 10 H 0.000000 0.000000 -0.000137 0.000144 0.000604 -0.000182 11 H -0.000000 -0.000000 0.000001 -0.000009 0.000015 0.000001 12 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000005 0.000013 0.000000 15 C 0.015101 -0.030557 -0.211787 0.027621 -0.152382 -0.238907 16 C -0.045194 0.047599 0.306676 -0.389858 -0.162348 0.396367 17 C 0.397536 0.362956 -0.086548 -0.017022 -0.193239 -0.095035 18 H -0.025785 -0.023857 -0.008228 -0.010262 0.001470 -0.006968 19 H 0.550528 -0.030718 0.009930 0.000745 0.000706 -0.006239 20 H -0.030718 0.536207 -0.001958 0.000040 0.003638 0.010189 21 O 0.009930 -0.001958 8.141057 0.251175 -0.060989 -0.020738 22 C 0.000745 0.000040 0.251175 5.129324 0.117117 -0.063194 23 C 0.000706 0.003638 -0.060989 0.117117 5.243920 0.237940 24 O -0.006239 0.010189 -0.020738 -0.063194 0.237940 8.089021 25 H -0.000081 0.000053 0.008699 -0.027334 0.417596 -0.039881 26 H 0.000584 -0.000491 -0.010123 -0.058639 0.415174 -0.062673 27 H 0.000121 0.000055 -0.075813 0.433558 -0.067358 -0.009469 28 H -0.000066 -0.000132 -0.037070 0.417046 -0.019479 0.009695 29 H 0.000559 0.000095 0.007990 -0.002695 0.005202 -0.003517 30 H 0.000366 0.000309 -0.004935 0.005198 -0.002240 0.007598 31 H -0.000023 0.000019 -0.001135 -0.001806 0.000420 0.001909 32 H 0.000033 -0.000026 0.000064 0.003084 -0.005696 -0.003806 25 26 27 28 29 30 1 C -0.005285 0.004360 -0.044556 0.009742 -0.080382 -0.103213 2 C -0.004719 0.009744 0.001421 0.003464 0.068017 0.064911 3 O 0.000003 -0.000005 -0.000023 -0.000000 0.001784 0.001666 4 C -0.002330 0.000922 -0.015691 0.001245 0.017546 0.007873 5 C -0.000201 0.000099 -0.001659 0.000102 0.003416 0.001081 6 C -0.000017 0.000010 0.000099 0.000005 0.000431 0.000417 7 C 0.000021 -0.000004 -0.000231 0.000002 0.000089 0.000008 8 C 0.000673 -0.000009 0.005420 -0.000228 0.000158 0.001213 9 C 0.000660 0.000006 0.003053 -0.000648 0.003558 0.006663 10 H 0.000010 -0.000002 0.000302 -0.000007 0.000004 0.000002 11 H -0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 12 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 13 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 -0.000000 0.000000 -0.000000 -0.000007 -0.000006 15 C 0.022202 0.001615 0.099044 -0.028175 0.377687 0.435071 16 C -0.007309 -0.027786 0.005541 -0.016301 -0.051977 -0.086294 17 C -0.006671 0.046603 -0.017238 0.010509 -0.009372 0.002689 18 H -0.000030 0.000835 -0.000061 0.000092 0.000014 0.000134 19 H -0.000081 0.000584 0.000121 -0.000066 0.000559 0.000366 20 H 0.000053 -0.000491 0.000055 -0.000132 0.000095 0.000309 21 O 0.008699 -0.010123 -0.075813 -0.037070 0.007990 -0.004935 22 C -0.027334 -0.058639 0.433558 0.417046 -0.002695 0.005198 23 C 0.417596 0.415174 -0.067358 -0.019479 0.005202 -0.002240 24 O -0.039881 -0.062673 -0.009469 0.009695 -0.003517 0.007598 25 H 0.583118 -0.049120 -0.007712 0.004491 -0.000050 0.000013 26 H -0.049120 0.620588 0.006599 -0.008222 0.000036 0.000077 27 H -0.007712 0.006599 0.639502 -0.057284 -0.000096 -0.000048 28 H 0.004491 -0.008222 -0.057284 0.602951 0.000063 -0.000016 29 H -0.000050 0.000036 -0.000096 0.000063 0.555131 -0.034967 30 H 0.000013 0.000077 -0.000048 -0.000016 -0.034967 0.554813 31 H -0.000084 0.000024 0.000932 0.000011 0.007732 -0.005998 32 H 0.000247 0.000012 -0.000266 -0.000045 -0.006064 0.007871 31 32 1 C 0.435641 0.397094 2 C -0.043544 -0.023606 3 O -0.000990 -0.001133 4 C 0.032135 0.028201 5 C 0.011423 0.012387 6 C -0.001330 0.000254 7 C 0.000937 0.000281 8 C -0.008430 -0.001601 9 C -0.009801 -0.008262 10 H -0.000341 -0.000333 11 H 0.000002 -0.000000 12 H 0.000000 0.000000 13 H -0.000000 -0.000000 14 H 0.000013 0.000010 15 C -0.078775 -0.077876 16 C 0.002733 0.010638 17 C -0.008795 0.002049 18 H 0.000010 0.000009 19 H -0.000023 0.000033 20 H 0.000019 -0.000026 21 O -0.001135 0.000064 22 C -0.001806 0.003084 23 C 0.000420 -0.005696 24 O 0.001909 -0.003806 25 H -0.000084 0.000247 26 H 0.000024 0.000012 27 H 0.000932 -0.000266 28 H 0.000011 -0.000045 29 H 0.007732 -0.006064 30 H -0.005998 0.007871 31 H 0.563371 -0.045292 32 H -0.045292 0.562399 Mulliken charges: 1 1 C -0.070285 2 C -0.107758 3 O -0.459241 4 C 0.855849 5 C 0.244180 6 C -0.190791 7 C -0.081504 8 C -0.267708 9 C -0.759761 10 H 0.101409 11 H 0.085844 12 H 0.089831 13 H 0.089144 14 H 0.123100 15 C -0.225989 16 C 0.067637 17 C -0.402929 18 H 0.118409 19 H 0.133609 20 H 0.139375 21 O -0.326493 22 C 0.077673 23 C 0.051936 24 O -0.296235 25 H 0.113036 26 H 0.109784 27 H 0.101861 28 H 0.108252 29 H 0.139614 30 H 0.139746 31 H 0.149031 32 H 0.149371 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228117 2 C -0.107758 3 O -0.459241 4 C 0.855849 5 C 0.367280 6 C -0.101647 7 C 0.008328 8 C -0.181864 9 C -0.658352 15 C 0.053371 16 C 0.067637 17 C -0.011535 21 O -0.326493 22 C 0.287786 23 C 0.274756 24 O -0.296235 Electronic spatial extent (au): = 5115.2883 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3364 Y= 3.6071 Z= 0.1382 Tot= 3.6254 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.1384 YY= -93.6752 ZZ= -102.0269 XY= -0.1887 XZ= 0.5944 YZ= 0.3538 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.8084 YY= -1.7284 ZZ= -10.0801 XY= -0.1887 XZ= 0.5944 YZ= 0.3538 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.4489 YYY= 31.1776 ZZZ= 0.4479 XYY= 21.9150 XXY= 18.2246 XXZ= 2.5421 XZZ= 11.4209 YZZ= -3.9238 YYZ= 0.5062 XYZ= 0.9752 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5087.3582 YYYY= -1065.0849 ZZZZ= -280.7181 XXXY= 69.3482 XXXZ= 8.0321 YYYX= 3.7052 YYYZ= 2.0297 ZZZX= 0.8742 ZZZY= 1.8893 XXYY= -1008.2128 XXZZ= -1079.3527 YYZZ= -213.7524 XXYZ= 1.8665 YYXZ= 0.6430 ZZXY= 17.5381 N-N= 1.073719774799D+03 E-N=-3.852309742025D+03 KE= 7.279207805464D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.139041 29.127177 2 O -19.133126 29.127119 3 O -19.111456 29.126213 4 O -10.279200 15.964951 5 O -10.261947 15.956130 6 O -10.230029 15.957489 7 O -10.228519 15.958356 8 O -10.190648 15.949494 9 O -10.189893 15.953458 10 O -10.189264 15.952027 11 O -10.186539 15.953123 12 O -10.184644 15.951561 13 O -10.183203 15.952975 14 O -10.176960 15.953399 15 O -10.168463 15.954100 16 O -10.161826 15.953124 17 O -1.095094 2.275037 18 O -1.046322 2.661681 19 O -1.000727 2.782891 20 O -0.872979 1.513067 21 O -0.818771 1.492992 22 O -0.782567 1.596069 23 O -0.762836 1.605963 24 O -0.757063 1.572473 25 O -0.720203 1.569256 26 O -0.675528 1.524146 27 O -0.642940 1.657077 28 O -0.630302 1.541799 29 O -0.615293 1.526746 30 O -0.580031 1.795092 31 O -0.555082 1.369449 32 O -0.529048 1.242887 33 O -0.516177 1.376035 34 O -0.503618 1.435401 35 O -0.486188 1.344735 36 O -0.476501 1.326574 37 O -0.467012 1.554723 38 O -0.460998 1.382556 39 O -0.454299 1.354832 40 O -0.441805 1.488913 41 O -0.436299 1.270449 42 O -0.428672 1.485886 43 O -0.426833 1.577999 44 O -0.412194 1.470088 45 O -0.397492 1.283666 46 O -0.395862 1.134416 47 O -0.376575 1.505580 48 O -0.372644 1.512946 49 O -0.369072 1.291596 50 O -0.361434 1.539402 51 O -0.355546 1.534351 52 O -0.351819 1.602199 53 O -0.348073 1.718396 54 O -0.344763 2.142554 55 O -0.281845 2.188464 56 O -0.270834 1.163204 57 O -0.267652 1.241360 58 O -0.266076 2.196869 59 O -0.257747 2.319872 60 V -0.066012 1.543388 61 V -0.024969 1.252485 62 V -0.006214 0.335670 63 V 0.004205 0.319617 64 V 0.012335 0.340661 65 V 0.015453 0.409328 66 V 0.023951 1.071539 67 V 0.025537 0.302285 68 V 0.028137 0.727209 69 V 0.039871 0.296776 70 V 0.041082 0.322282 71 V 0.042146 0.375333 72 V 0.045776 0.279867 73 V 0.052004 0.350230 74 V 0.052905 0.343478 75 V 0.064471 0.342916 76 V 0.065783 0.305777 77 V 0.067182 0.324677 78 V 0.075059 0.640407 79 V 0.080482 0.382628 80 V 0.083844 0.336815 81 V 0.086968 0.404198 82 V 0.091310 0.370544 83 V 0.097497 0.402032 84 V 0.100172 0.341135 85 V 0.104086 0.349590 86 V 0.117855 0.446928 87 V 0.123944 0.421477 88 V 0.128985 0.597788 89 V 0.129939 0.717626 90 V 0.134107 0.594378 91 V 0.134492 0.699464 92 V 0.140498 0.673920 93 V 0.141378 0.738853 94 V 0.148620 0.704272 95 V 0.151831 0.741147 96 V 0.153090 0.760484 97 V 0.155162 1.001659 98 V 0.160090 0.577844 99 V 0.167018 0.948715 100 V 0.169147 0.639508 101 V 0.171926 0.721446 102 V 0.174688 0.591968 103 V 0.178341 0.731207 104 V 0.179866 0.658151 105 V 0.180883 0.884094 106 V 0.188922 0.919705 107 V 0.192213 0.779989 108 V 0.194971 0.684782 109 V 0.197648 0.907799 110 V 0.201069 0.777710 111 V 0.204924 0.767670 112 V 0.207290 0.931689 113 V 0.208557 0.770569 114 V 0.214803 0.735527 115 V 0.218201 0.767799 116 V 0.224266 0.757308 117 V 0.227109 0.569830 118 V 0.231527 0.895807 119 V 0.236628 1.062795 120 V 0.239166 1.035887 121 V 0.242201 0.721904 122 V 0.246323 1.052493 123 V 0.248604 0.861256 124 V 0.253392 1.110118 125 V 0.265784 1.143044 126 V 0.269396 1.071300 127 V 0.270393 1.311404 128 V 0.274177 0.961774 129 V 0.276388 1.091346 130 V 0.280888 0.814943 131 V 0.287042 1.394285 132 V 0.294286 1.126542 133 V 0.298015 1.208704 134 V 0.300851 0.780445 135 V 0.303303 0.928387 136 V 0.309004 1.095088 137 V 0.316797 1.118770 138 V 0.319887 1.228965 139 V 0.328333 1.068506 140 V 0.335994 1.032054 141 V 0.338804 1.089473 142 V 0.340904 1.086546 143 V 0.343915 1.162766 144 V 0.347366 1.345904 145 V 0.355898 0.994969 146 V 0.359601 0.919137 147 V 0.363967 1.280998 148 V 0.368831 1.135903 149 V 0.375836 0.881176 150 V 0.383449 1.119645 151 V 0.389129 1.324251 152 V 0.401561 1.050903 153 V 0.417632 0.974438 154 V 0.428322 1.133126 155 V 0.441299 1.354571 156 V 0.445036 1.251326 157 V 0.461060 1.565462 158 V 0.468842 1.167395 159 V 0.470556 1.174728 160 V 0.475262 1.415237 161 V 0.479157 1.310176 162 V 0.487687 1.452697 163 V 0.500595 1.357733 164 V 0.503177 1.507683 165 V 0.509511 1.964548 166 V 0.511810 1.511762 167 V 0.519878 1.532347 168 V 0.523147 1.375329 169 V 0.528027 1.377728 170 V 0.535595 1.702313 171 V 0.543481 1.328041 172 V 0.546786 1.577860 173 V 0.549068 1.348004 174 V 0.555934 1.541510 175 V 0.569140 1.438329 176 V 0.572529 1.501117 177 V 0.580039 1.476840 178 V 0.591088 1.604419 179 V 0.596158 1.438470 180 V 0.602512 1.773408 181 V 0.607317 1.601720 182 V 0.608748 1.557027 183 V 0.618357 1.584607 184 V 0.620667 1.502155 185 V 0.626034 1.782054 186 V 0.628751 1.378240 187 V 0.634539 1.635630 188 V 0.639207 1.925895 189 V 0.644541 1.782189 190 V 0.651890 1.762785 191 V 0.654024 1.540897 192 V 0.658602 1.616608 193 V 0.668863 1.750040 194 V 0.669958 1.822829 195 V 0.675638 1.661514 196 V 0.679449 1.583875 197 V 0.691953 1.743463 198 V 0.695231 1.614297 199 V 0.699448 1.666406 200 V 0.708738 2.139367 201 V 0.717376 1.733869 202 V 0.727334 1.562691 203 V 0.730268 1.878045 204 V 0.734003 1.827092 205 V 0.737813 1.549075 206 V 0.744232 1.735414 207 V 0.756685 1.792767 208 V 0.760207 1.430053 209 V 0.764830 1.837499 210 V 0.778231 1.755769 211 V 0.780968 1.871614 212 V 0.783439 2.108327 213 V 0.792222 1.825634 214 V 0.804190 1.841936 215 V 0.806820 1.904518 216 V 0.817050 1.879637 217 V 0.824235 1.802998 218 V 0.833200 1.823482 219 V 0.840544 1.598890 220 V 0.843781 1.695724 221 V 0.851928 1.977093 222 V 0.859802 1.612720 223 V 0.868526 1.847179 224 V 0.876809 1.685077 225 V 0.905876 1.893077 226 V 0.912704 1.819160 227 V 0.924684 1.607428 228 V 0.929369 1.700580 229 V 0.947917 1.699272 230 V 0.965440 1.720037 231 V 0.973038 1.792472 232 V 0.980569 1.774193 233 V 0.991196 1.845286 234 V 0.995861 1.759527 235 V 1.017146 1.787959 236 V 1.020466 1.792147 237 V 1.030962 1.840191 238 V 1.039920 1.827555 239 V 1.053334 1.918444 240 V 1.065462 1.921553 241 V 1.075033 1.828001 242 V 1.080881 1.831484 243 V 1.097279 1.955693 244 V 1.106440 1.954238 245 V 1.112872 1.878329 246 V 1.128784 2.082238 247 V 1.132840 1.923675 248 V 1.136419 1.910517 249 V 1.148931 2.027168 250 V 1.156421 2.009119 251 V 1.173473 2.271149 252 V 1.178032 2.025298 253 V 1.187452 2.146781 254 V 1.188602 1.922588 255 V 1.204402 2.094976 256 V 1.217533 2.115209 257 V 1.225199 2.221580 258 V 1.231755 2.142810 259 V 1.236145 2.213917 260 V 1.241044 2.273880 261 V 1.248824 2.199492 262 V 1.259049 2.242616 263 V 1.269771 2.167408 264 V 1.278012 2.284278 265 V 1.291911 2.252122 266 V 1.295724 2.394668 267 V 1.304812 2.298932 268 V 1.305952 2.321442 269 V 1.309590 2.229738 270 V 1.321738 2.444379 271 V 1.324907 2.348096 272 V 1.332481 2.492805 273 V 1.341187 2.308895 274 V 1.344193 2.459841 275 V 1.351148 2.347457 276 V 1.369510 2.267634 277 V 1.379063 2.441462 278 V 1.389130 2.529292 279 V 1.394540 2.519023 280 V 1.409521 2.568942 281 V 1.422445 2.617890 282 V 1.449917 2.716578 283 V 1.463902 2.571855 284 V 1.473641 2.470396 285 V 1.479217 2.453502 286 V 1.484509 2.689201 287 V 1.501135 2.508251 288 V 1.508286 2.543012 289 V 1.525893 2.580351 290 V 1.538053 2.756131 291 V 1.561662 2.943236 292 V 1.564876 2.869754 293 V 1.575819 2.715742 294 V 1.597031 2.663883 295 V 1.610404 2.237230 296 V 1.624319 2.799288 297 V 1.631370 2.783365 298 V 1.636328 2.591080 299 V 1.645020 2.577923 300 V 1.650175 3.015586 301 V 1.689503 2.631630 302 V 1.716554 2.918685 303 V 1.718263 2.830794 304 V 1.741224 2.992422 305 V 1.752182 3.032906 306 V 1.770030 2.696191 307 V 1.778568 2.659569 308 V 1.801604 3.023271 309 V 1.809996 2.685866 310 V 1.815466 2.772512 311 V 1.829037 3.023063 312 V 1.836746 2.829990 313 V 1.855491 2.867671 314 V 1.866895 2.775616 315 V 1.875726 2.943959 316 V 1.890345 2.960493 317 V 1.906282 2.793191 318 V 1.952137 3.178086 319 V 1.972266 3.226202 320 V 1.979225 2.847440 321 V 1.987913 2.930424 322 V 2.007620 3.356856 323 V 2.023907 3.255086 324 V 2.044506 3.210986 325 V 2.083178 3.184272 326 V 2.109035 3.274000 327 V 2.123349 3.483305 328 V 2.158019 3.385094 329 V 2.167676 3.194970 330 V 2.195929 3.533317 331 V 2.215583 3.793995 332 V 2.220792 4.039939 333 V 2.226554 3.834915 334 V 2.230250 3.905320 335 V 2.241231 4.100111 336 V 2.255217 3.775828 337 V 2.263606 3.859042 338 V 2.268778 3.764220 339 V 2.288661 3.945545 340 V 2.310371 3.827546 341 V 2.317282 3.966847 342 V 2.326498 3.683260 343 V 2.339343 4.084689 344 V 2.348083 3.991198 345 V 2.353056 4.077620 346 V 2.376788 3.816259 347 V 2.387003 3.958482 348 V 2.402809 3.829437 349 V 2.412163 3.886117 350 V 2.425877 3.826412 351 V 2.458644 3.808906 352 V 2.472580 3.780194 353 V 2.483508 3.917847 354 V 2.503847 3.892816 355 V 2.516650 4.002293 356 V 2.527693 3.929141 357 V 2.563125 3.949280 358 V 2.575940 4.072202 359 V 2.617872 4.063915 360 V 2.619787 3.869621 361 V 2.637145 6.151980 362 V 2.653375 3.934137 363 V 2.665166 3.684088 364 V 2.674433 3.935075 365 V 2.681472 4.288383 366 V 2.685714 4.227125 367 V 2.725041 4.171746 368 V 2.741214 4.241462 369 V 2.750102 4.160953 370 V 2.762678 4.139921 371 V 2.767835 4.398125 372 V 2.783811 4.235460 373 V 2.792786 4.528846 374 V 2.810424 4.352064 375 V 2.829259 6.172570 376 V 2.831979 6.223547 377 V 2.841390 4.714372 378 V 2.842674 5.747000 379 V 2.876934 4.761813 380 V 2.894885 4.841351 381 V 2.896122 5.945071 382 V 2.927859 4.795095 383 V 2.949505 5.118160 384 V 2.972527 5.302185 385 V 2.974130 5.462474 386 V 2.977119 5.308888 387 V 3.012079 5.075995 388 V 3.033096 5.291865 389 V 3.060845 5.388956 390 V 3.090069 4.879683 391 V 3.110187 5.270093 392 V 3.111831 6.167688 393 V 3.126376 5.562653 394 V 3.130006 5.522313 395 V 3.137683 5.187498 396 V 3.164723 5.498404 397 V 3.196665 5.563390 398 V 3.222594 5.512478 399 V 3.254045 5.747331 400 V 3.256624 5.670700 401 V 3.277908 5.608448 402 V 3.285008 5.280787 403 V 3.287803 5.256868 404 V 3.295890 5.105465 405 V 3.305247 5.659104 406 V 3.310320 5.708174 407 V 3.318780 5.486706 408 V 3.331324 5.874683 409 V 3.348459 5.843520 410 V 3.355921 5.406465 411 V 3.363360 5.606920 412 V 3.376306 5.564880 413 V 3.390008 6.121446 414 V 3.402793 5.982989 415 V 3.414040 5.687061 416 V 3.423535 5.810281 417 V 3.440570 5.342395 418 V 3.442492 6.250853 419 V 3.462632 5.700623 420 V 3.476266 5.798646 421 V 3.486581 5.908448 422 V 3.495432 5.822689 423 V 3.503902 6.010379 424 V 3.511799 5.936656 425 V 3.525302 5.853637 426 V 3.531139 5.491105 427 V 3.548255 5.896602 428 V 3.563986 5.877093 429 V 3.568389 6.185831 430 V 3.568896 5.381345 431 V 3.577593 5.712631 432 V 3.586862 5.498338 433 V 3.596634 5.530238 434 V 3.612052 5.901894 435 V 3.621533 5.761872 436 V 3.628776 5.701507 437 V 3.629498 5.794646 438 V 3.643220 5.478316 439 V 3.648129 5.934143 440 V 3.652246 5.623011 441 V 3.669423 5.696372 442 V 3.673612 5.712455 443 V 3.697477 5.958542 444 V 3.707700 5.445488 445 V 3.715685 5.715272 446 V 3.743906 6.190246 447 V 3.754182 6.132124 448 V 3.764505 5.611250 449 V 3.771884 5.972965 450 V 3.775201 5.674129 451 V 3.786353 5.973195 452 V 3.806426 6.098006 453 V 3.824138 6.152729 454 V 3.867487 6.141188 455 V 3.873642 6.074762 456 V 3.913754 6.379054 457 V 3.922725 6.084499 458 V 3.933804 6.545003 459 V 3.941582 6.230526 460 V 3.951280 6.145992 461 V 3.975898 5.995195 462 V 3.987438 6.079204 463 V 4.030769 6.389196 464 V 4.035767 6.192280 465 V 4.070131 6.131027 466 V 4.103607 6.102538 467 V 4.116174 6.821261 468 V 4.166389 6.160672 469 V 4.183719 6.243922 470 V 4.196076 6.498774 471 V 4.220208 6.226218 472 V 4.251206 6.625590 473 V 4.254083 6.766797 474 V 4.293456 6.487290 475 V 4.309528 6.443977 476 V 4.322739 6.510792 477 V 4.387155 6.876634 478 V 4.488444 7.276116 479 V 4.504619 7.177772 480 V 4.534346 6.844208 481 V 4.584881 7.322971 482 V 4.622705 7.253511 483 V 4.689742 7.535214 484 V 4.828671 7.693806 485 V 4.936234 8.286301 486 V 5.105091 11.827763 487 V 5.181646 11.826154 488 V 5.243623 11.844383 489 V 5.298312 8.413584 490 V 5.438136 11.829154 491 V 5.459935 11.782238 492 V 5.524594 11.886925 493 V 5.549232 11.960380 494 V 5.817214 12.128375 495 V 6.069434 12.301441 496 V 6.835015 10.222079 497 V 6.912687 10.300733 498 V 6.990066 10.403219 499 V 7.066940 10.468298 500 V 7.086102 10.494161 501 V 7.119361 10.536057 502 V 7.132112 10.546300 503 V 7.157919 10.579039 504 V 7.194237 10.617766 505 V 7.245940 10.673456 506 V 7.264383 10.699828 507 V 7.315126 10.694755 508 V 7.366369 10.779021 509 V 7.520075 10.984259 510 V 7.552896 10.971953 511 V 23.673772 60.282455 512 V 23.836272 60.289620 513 V 23.915797 60.320746 514 V 23.938261 60.318536 515 V 23.993995 60.353250 516 V 24.001828 60.388201 517 V 24.012431 60.365613 518 V 24.054724 60.397841 519 V 24.103407 60.421885 520 V 24.117520 60.435564 521 V 24.132637 60.441061 522 V 24.193679 60.484924 523 V 24.222790 60.512272 524 V 50.031344 123.683888 525 V 50.066104 123.675562 526 V 50.106588 123.678704 Total kinetic energy from orbitals= 7.279207805464D+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: C13H16O3 Storage needed: 839984 in NPA, 1117771 in NBO (********** available) GSVD: LWork= 135144 too small for GESVD, short by 149742 words or 149742 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99918 -10.03582 2 C 1 S Val( 2S) 1.04034 -0.23743 3 C 1 S Ryd( 3S) 0.00147 1.14812 4 C 1 S Ryd( 4S) 0.00010 2.14194 5 C 1 S Ryd( 5S) 0.00000 22.12477 6 C 1 px Val( 2p) 1.06190 -0.09286 7 C 1 px Ryd( 3p) 0.00380 0.95699 8 C 1 px Ryd( 4p) 0.00018 1.16174 9 C 1 px Ryd( 5p) 0.00016 3.14278 10 C 1 py Val( 2p) 1.15080 -0.10356 11 C 1 py Ryd( 3p) 0.00248 0.67611 12 C 1 py Ryd( 4p) 0.00032 0.86356 13 C 1 py Ryd( 5p) 0.00009 3.34626 14 C 1 pz Val( 2p) 1.21012 -0.10205 15 C 1 pz Ryd( 4p) 0.00138 0.69794 16 C 1 pz Ryd( 3p) 0.00019 0.54385 17 C 1 pz Ryd( 5p) 0.00007 3.18708 18 C 1 dxy Ryd( 3d) 0.00129 1.83293 19 C 1 dxy Ryd( 4d) 0.00014 3.59445 20 C 1 dxz Ryd( 3d) 0.00033 1.38607 21 C 1 dxz Ryd( 4d) 0.00021 2.97473 22 C 1 dyz Ryd( 3d) 0.00161 1.60596 23 C 1 dyz Ryd( 4d) 0.00011 3.46405 24 C 1 dx2y2 Ryd( 3d) 0.00081 1.62218 25 C 1 dx2y2 Ryd( 4d) 0.00031 3.43805 26 C 1 dz2 Ryd( 3d) 0.00144 1.61816 27 C 1 dz2 Ryd( 4d) 0.00008 3.35805 28 C 2 S Cor( 1S) 1.99925 -10.13382 29 C 2 S Val( 2S) 0.84309 -0.15561 30 C 2 S Ryd( 3S) 0.00402 1.12559 31 C 2 S Ryd( 4S) 0.00007 9.02781 32 C 2 S Ryd( 5S) 0.00002 13.85920 33 C 2 px Val( 2p) 1.00708 -0.04724 34 C 2 px Ryd( 4p) 0.00424 1.53650 35 C 2 px Ryd( 3p) 0.00039 0.70632 36 C 2 px Ryd( 5p) 0.00018 2.50817 37 C 2 py Val( 2p) 0.81094 -0.00482 38 C 2 py Ryd( 4p) 0.01745 1.17842 39 C 2 py Ryd( 3p) 0.00039 0.55167 40 C 2 py Ryd( 5p) 0.00010 2.88699 41 C 2 pz Val( 2p) 0.72591 -0.11431 42 C 2 pz Ryd( 4p) 0.00065 0.75046 43 C 2 pz Ryd( 3p) 0.00052 0.39018 44 C 2 pz Ryd( 5p) 0.00011 2.63731 45 C 2 dxy Ryd( 3d) 0.00178 2.96061 46 C 2 dxy Ryd( 4d) 0.00025 2.98912 47 C 2 dxz Ryd( 4d) 0.00029 2.78520 48 C 2 dxz Ryd( 3d) 0.00016 1.80693 49 C 2 dyz Ryd( 4d) 0.00112 2.84677 50 C 2 dyz Ryd( 3d) 0.00014 1.90170 51 C 2 dx2y2 Ryd( 3d) 0.00083 3.02807 52 C 2 dx2y2 Ryd( 4d) 0.00065 3.07674 53 C 2 dz2 Ryd( 4d) 0.00034 3.00512 54 C 2 dz2 Ryd( 3d) 0.00041 2.14043 55 O 3 S Cor( 1S) 1.99976 -18.84338 56 O 3 S Val( 2S) 1.69267 -0.88747 57 O 3 S Ryd( 4S) 0.00064 2.01200 58 O 3 S Ryd( 3S) 0.00019 1.10508 59 O 3 S Ryd( 5S) 0.00000 49.49517 60 O 3 px Val( 2p) 1.88661 -0.26111 61 O 3 px Ryd( 3p) 0.00418 0.86240 62 O 3 px Ryd( 4p) 0.00024 1.52289 63 O 3 px Ryd( 5p) 0.00001 5.21010 64 O 3 py Val( 2p) 1.59151 -0.30561 65 O 3 py Ryd( 3p) 0.00060 0.62135 66 O 3 py Ryd( 4p) 0.00015 1.51601 67 O 3 py Ryd( 5p) 0.00008 5.32286 68 O 3 pz Val( 2p) 1.37589 -0.24798 69 O 3 pz Ryd( 3p) 0.00100 0.55454 70 O 3 pz Ryd( 4p) 0.00012 1.17846 71 O 3 pz Ryd( 5p) 0.00001 4.94892 72 O 3 dxy Ryd( 3d) 0.00537 1.91963 73 O 3 dxy Ryd( 4d) 0.00009 7.11240 74 O 3 dxz Ryd( 3d) 0.00008 1.58278 75 O 3 dxz Ryd( 4d) 0.00000 6.79206 76 O 3 dyz Ryd( 3d) 0.00511 1.78679 77 O 3 dyz Ryd( 4d) 0.00001 6.98932 78 O 3 dx2y2 Ryd( 3d) 0.00603 2.04254 79 O 3 dx2y2 Ryd( 4d) 0.00002 7.01903 80 O 3 dz2 Ryd( 3d) 0.00202 1.80136 81 O 3 dz2 Ryd( 4d) 0.00001 6.91008 82 C 4 S Cor( 1S) 1.99893 -10.04394 83 C 4 S Val( 2S) 0.90908 -0.15191 84 C 4 S Ryd( 3S) 0.00127 1.15494 85 C 4 S Ryd( 4S) 0.00008 1.88815 86 C 4 S Ryd( 5S) 0.00001 20.63249 87 C 4 px Val( 2p) 1.09193 -0.07449 88 C 4 px Ryd( 4p) 0.00595 1.25115 89 C 4 px Ryd( 3p) 0.00020 0.71540 90 C 4 px Ryd( 5p) 0.00014 3.61591 91 C 4 py Val( 2p) 1.09279 -0.07119 92 C 4 py Ryd( 4p) 0.00629 1.27482 93 C 4 py Ryd( 3p) 0.00020 0.65038 94 C 4 py Ryd( 5p) 0.00015 3.62672 95 C 4 pz Val( 2p) 1.03469 -0.11703 96 C 4 pz Ryd( 4p) 0.00077 0.59005 97 C 4 pz Ryd( 3p) 0.00031 0.38914 98 C 4 pz Ryd( 5p) 0.00003 2.80217 99 C 4 dxy Ryd( 3d) 0.00091 2.22964 100 C 4 dxy Ryd( 4d) 0.00075 3.72499 101 C 4 dxz Ryd( 3d) 0.00024 1.17696 102 C 4 dxz Ryd( 4d) 0.00015 3.39643 103 C 4 dyz Ryd( 3d) 0.00022 1.21321 104 C 4 dyz Ryd( 4d) 0.00020 3.40701 105 C 4 dx2y2 Ryd( 3d) 0.00120 2.12197 106 C 4 dx2y2 Ryd( 4d) 0.00072 3.79254 107 C 4 dz2 Ryd( 3d) 0.00114 1.91491 108 C 4 dz2 Ryd( 4d) 0.00005 3.57877 109 C 5 S Cor( 1S) 1.99906 -10.03328 110 C 5 S Val( 2S) 0.94555 -0.16419 111 C 5 S Ryd( 4S) 0.00165 1.05595 112 C 5 S Ryd( 3S) 0.00007 0.97629 113 C 5 S Ryd( 5S) 0.00002 21.51577 114 C 5 px Val( 2p) 1.05783 -0.05064 115 C 5 px Ryd( 4p) 0.00434 0.96364 116 C 5 px Ryd( 3p) 0.00042 0.61087 117 C 5 px Ryd( 5p) 0.00020 3.48701 118 C 5 py Val( 2p) 1.18902 -0.06246 119 C 5 py Ryd( 4p) 0.00712 1.11652 120 C 5 py Ryd( 3p) 0.00026 0.43388 121 C 5 py Ryd( 5p) 0.00006 3.57523 122 C 5 pz Val( 2p) 0.93924 -0.11163 123 C 5 pz Ryd( 4p) 0.00074 0.53210 124 C 5 pz Ryd( 3p) 0.00044 0.31810 125 C 5 pz Ryd( 5p) 0.00002 2.80670 126 C 5 dxy Ryd( 3d) 0.00090 2.09886 127 C 5 dxy Ryd( 4d) 0.00038 3.59293 128 C 5 dxz Ryd( 3d) 0.00018 1.43160 129 C 5 dxz Ryd( 4d) 0.00015 3.07488 130 C 5 dyz Ryd( 3d) 0.00043 1.32706 131 C 5 dyz Ryd( 4d) 0.00005 2.96569 132 C 5 dx2y2 Ryd( 3d) 0.00073 2.21092 133 C 5 dx2y2 Ryd( 4d) 0.00080 3.66773 134 C 5 dz2 Ryd( 3d) 0.00133 1.84894 135 C 5 dz2 Ryd( 4d) 0.00007 3.34141 136 C 6 S Cor( 1S) 1.99915 -10.03763 137 C 6 S Val( 2S) 0.95116 -0.17382 138 C 6 S Ryd( 3S) 0.00114 1.38747 139 C 6 S Ryd( 4S) 0.00009 1.77593 140 C 6 S Ryd( 5S) 0.00000 20.23186 141 C 6 px Val( 2p) 1.14546 -0.06118 142 C 6 px Ryd( 4p) 0.00616 1.05638 143 C 6 px Ryd( 3p) 0.00030 0.36697 144 C 6 px Ryd( 5p) 0.00011 3.44988 145 C 6 py Val( 2p) 1.09175 -0.06021 146 C 6 py Ryd( 4p) 0.00500 0.89624 147 C 6 py Ryd( 3p) 0.00035 0.45447 148 C 6 py Ryd( 5p) 0.00017 3.42829 149 C 6 pz Val( 2p) 0.99588 -0.11752 150 C 6 pz Ryd( 4p) 0.00102 0.50904 151 C 6 pz Ryd( 3p) 0.00032 0.32111 152 C 6 pz Ryd( 5p) 0.00003 2.74032 153 C 6 dxy Ryd( 3d) 0.00074 2.27222 154 C 6 dxy Ryd( 4d) 0.00078 3.56387 155 C 6 dxz Ryd( 3d) 0.00032 1.41637 156 C 6 dxz Ryd( 4d) 0.00006 2.91649 157 C 6 dyz Ryd( 3d) 0.00022 1.46405 158 C 6 dyz Ryd( 4d) 0.00010 2.96003 159 C 6 dx2y2 Ryd( 3d) 0.00078 2.14966 160 C 6 dx2y2 Ryd( 4d) 0.00047 3.50725 161 C 6 dz2 Ryd( 3d) 0.00130 1.87721 162 C 6 dz2 Ryd( 4d) 0.00009 3.22580 163 C 7 S Cor( 1S) 1.99915 -10.04226 164 C 7 S Val( 2S) 0.95401 -0.17883 165 C 7 S Ryd( 3S) 0.00125 1.00376 166 C 7 S Ryd( 4S) 0.00008 2.09838 167 C 7 S Ryd( 5S) 0.00001 20.44901 168 C 7 px Val( 2p) 1.14562 -0.06401 169 C 7 px Ryd( 4p) 0.00647 1.00324 170 C 7 px Ryd( 3p) 0.00029 0.40706 171 C 7 px Ryd( 5p) 0.00008 3.45961 172 C 7 py Val( 2p) 1.08894 -0.06094 173 C 7 py Ryd( 4p) 0.00503 0.85398 174 C 7 py Ryd( 3p) 0.00041 0.46472 175 C 7 py Ryd( 5p) 0.00016 3.44274 176 C 7 pz Val( 2p) 0.97146 -0.11947 177 C 7 pz Ryd( 4p) 0.00103 0.50258 178 C 7 pz Ryd( 3p) 0.00029 0.31294 179 C 7 pz Ryd( 5p) 0.00002 2.73842 180 C 7 dxy Ryd( 3d) 0.00080 2.22673 181 C 7 dxy Ryd( 4d) 0.00071 3.51119 182 C 7 dxz Ryd( 3d) 0.00030 1.42060 183 C 7 dxz Ryd( 4d) 0.00007 2.88608 184 C 7 dyz Ryd( 3d) 0.00023 1.47650 185 C 7 dyz Ryd( 4d) 0.00010 2.94243 186 C 7 dx2y2 Ryd( 3d) 0.00078 2.13490 187 C 7 dx2y2 Ryd( 4d) 0.00052 3.47620 188 C 7 dz2 Ryd( 3d) 0.00131 1.86652 189 C 7 dz2 Ryd( 4d) 0.00009 3.19922 190 C 8 S Cor( 1S) 1.99915 -10.03955 191 C 8 S Val( 2S) 0.94946 -0.17583 192 C 8 S Ryd( 3S) 0.00124 1.41676 193 C 8 S Ryd( 4S) 0.00010 1.54573 194 C 8 S Ryd( 5S) 0.00001 20.44981 195 C 8 px Val( 2p) 1.06339 -0.06006 196 C 8 px Ryd( 4p) 0.00448 0.81563 197 C 8 px Ryd( 3p) 0.00037 0.52027 198 C 8 px Ryd( 5p) 0.00020 3.39469 199 C 8 py Val( 2p) 1.17251 -0.06641 200 C 8 py Ryd( 4p) 0.00713 1.12467 201 C 8 py Ryd( 3p) 0.00024 0.32411 202 C 8 py Ryd( 5p) 0.00006 3.44298 203 C 8 pz Val( 2p) 1.00183 -0.11997 204 C 8 pz Ryd( 4p) 0.00113 0.50538 205 C 8 pz Ryd( 3p) 0.00031 0.31181 206 C 8 pz Ryd( 5p) 0.00003 2.75176 207 C 8 dxy Ryd( 3d) 0.00081 2.09841 208 C 8 dxy Ryd( 4d) 0.00038 3.51348 209 C 8 dxz Ryd( 3d) 0.00016 1.45670 210 C 8 dxz Ryd( 4d) 0.00015 3.02174 211 C 8 dyz Ryd( 3d) 0.00033 1.34558 212 C 8 dyz Ryd( 4d) 0.00005 2.91760 213 C 8 dx2y2 Ryd( 3d) 0.00071 2.27007 214 C 8 dx2y2 Ryd( 4d) 0.00086 3.59087 215 C 8 dz2 Ryd( 3d) 0.00136 1.85513 216 C 8 dz2 Ryd( 4d) 0.00009 3.25892 217 C 9 S Cor( 1S) 1.99908 -10.04087 218 C 9 S Val( 2S) 0.94067 -0.17099 219 C 9 S Ryd( 4S) 0.00119 1.14840 220 C 9 S Ryd( 3S) 0.00010 1.05261 221 C 9 S Ryd( 5S) 0.00001 21.36824 222 C 9 px Val( 2p) 1.14791 -0.06801 223 C 9 px Ryd( 4p) 0.00479 1.19142 224 C 9 px Ryd( 3p) 0.00027 0.66936 225 C 9 px Ryd( 5p) 0.00011 3.46793 226 C 9 py Val( 2p) 1.09239 -0.05833 227 C 9 py Ryd( 4p) 0.00432 0.96580 228 C 9 py Ryd( 3p) 0.00040 0.75730 229 C 9 py Ryd( 5p) 0.00017 3.38076 230 C 9 pz Val( 2p) 0.97532 -0.12154 231 C 9 pz Ryd( 4p) 0.00114 0.52137 232 C 9 pz Ryd( 3p) 0.00050 0.37983 233 C 9 pz Ryd( 5p) 0.00002 2.79825 234 C 9 dxy Ryd( 3d) 0.00063 2.24573 235 C 9 dxy Ryd( 4d) 0.00066 3.66982 236 C 9 dxz Ryd( 3d) 0.00033 1.32925 237 C 9 dxz Ryd( 4d) 0.00011 2.99774 238 C 9 dyz Ryd( 3d) 0.00027 1.40288 239 C 9 dyz Ryd( 4d) 0.00010 3.07280 240 C 9 dx2y2 Ryd( 3d) 0.00082 2.09083 241 C 9 dx2y2 Ryd( 4d) 0.00054 3.61192 242 C 9 dz2 Ryd( 3d) 0.00138 1.83302 243 C 9 dz2 Ryd( 4d) 0.00009 3.34461 244 H 10 S Val( 1S) 0.79079 0.03750 245 H 10 S Ryd( 2S) 0.00076 1.26653 246 H 10 S Ryd( 3S) 0.00015 1.82314 247 H 10 px Ryd( 2p) 0.00031 2.85476 248 H 10 py Ryd( 2p) 0.00017 2.71106 249 H 10 pz Ryd( 2p) 0.00019 1.93624 250 H 11 S Val( 1S) 0.79167 0.03850 251 H 11 S Ryd( 2S) 0.00055 1.10590 252 H 11 S Ryd( 3S) 0.00014 1.98169 253 H 11 px Ryd( 2p) 0.00005 2.56147 254 H 11 py Ryd( 2p) 0.00040 2.89141 255 H 11 pz Ryd( 2p) 0.00020 1.90985 256 H 12 S Val( 1S) 0.79221 0.03894 257 H 12 S Ryd( 2S) 0.00044 1.03446 258 H 12 S Ryd( 3S) 0.00015 2.00561 259 H 12 px Ryd( 2p) 0.00033 2.80384 260 H 12 py Ryd( 2p) 0.00013 2.62463 261 H 12 pz Ryd( 2p) 0.00020 1.90750 262 H 13 S Val( 1S) 0.79059 0.04266 263 H 13 S Ryd( 2S) 0.00054 1.10022 264 H 13 S Ryd( 3S) 0.00015 1.97411 265 H 13 px Ryd( 2p) 0.00030 2.81129 266 H 13 py Ryd( 2p) 0.00015 2.64135 267 H 13 pz Ryd( 2p) 0.00020 1.91305 268 H 14 S Val( 1S) 0.76765 0.06305 269 H 14 S Ryd( 2S) 0.00114 1.36262 270 H 14 S Ryd( 3S) 0.00017 1.73147 271 H 14 px Ryd( 2p) 0.00010 2.61225 272 H 14 py Ryd( 2p) 0.00042 2.93287 273 H 14 pz Ryd( 2p) 0.00016 1.95238 274 C 15 S Cor( 1S) 1.99911 -10.02122 275 C 15 S Val( 2S) 1.01773 -0.22191 276 C 15 S Ryd( 3S) 0.00218 1.12401 277 C 15 S Ryd( 4S) 0.00014 1.60738 278 C 15 S Ryd( 5S) 0.00000 22.42168 279 C 15 px Val( 2p) 1.02606 -0.08213 280 C 15 px Ryd( 4p) 0.00490 0.81391 281 C 15 px Ryd( 3p) 0.00028 0.80603 282 C 15 px Ryd( 5p) 0.00013 3.39133 283 C 15 py Val( 2p) 1.12765 -0.09075 284 C 15 py Ryd( 4p) 0.00347 0.62908 285 C 15 py Ryd( 3p) 0.00027 0.37387 286 C 15 py Ryd( 5p) 0.00011 3.38370 287 C 15 pz Val( 2p) 1.21699 -0.08918 288 C 15 pz Ryd( 4p) 0.00475 0.75066 289 C 15 pz Ryd( 3p) 0.00019 0.35718 290 C 15 pz Ryd( 5p) 0.00004 3.38776 291 C 15 dxy Ryd( 3d) 0.00149 1.65643 292 C 15 dxy Ryd( 4d) 0.00016 3.64163 293 C 15 dxz Ryd( 3d) 0.00026 1.31842 294 C 15 dxz Ryd( 4d) 0.00025 3.14566 295 C 15 dyz Ryd( 3d) 0.00151 1.49292 296 C 15 dyz Ryd( 4d) 0.00022 3.59942 297 C 15 dx2y2 Ryd( 3d) 0.00045 1.46580 298 C 15 dx2y2 Ryd( 4d) 0.00047 3.51124 299 C 15 dz2 Ryd( 3d) 0.00181 1.48492 300 C 15 dz2 Ryd( 4d) 0.00008 3.43262 301 C 16 S Cor( 1S) 1.99914 -10.16017 302 C 16 S Val( 2S) 0.86598 -0.20964 303 C 16 S Ryd( 3S) 0.00141 1.07248 304 C 16 S Ryd( 4S) 0.00012 2.87308 305 C 16 S Ryd( 5S) 0.00001 21.55238 306 C 16 px Val( 2p) 1.04602 -0.10457 307 C 16 px Ryd( 3p) 0.00501 1.07299 308 C 16 px Ryd( 4p) 0.00029 1.35047 309 C 16 px Ryd( 5p) 0.00004 2.48414 310 C 16 py Val( 2p) 0.82181 -0.08622 311 C 16 py Ryd( 3p) 0.00499 1.03003 312 C 16 py Ryd( 4p) 0.00049 1.54706 313 C 16 py Ryd( 5p) 0.00006 2.36071 314 C 16 pz Val( 2p) 0.62552 -0.06002 315 C 16 pz Ryd( 3p) 0.01067 0.85389 316 C 16 pz Ryd( 4p) 0.00034 1.53750 317 C 16 pz Ryd( 5p) 0.00003 2.46630 318 C 16 dxy Ryd( 3d) 0.00152 2.26182 319 C 16 dxy Ryd( 4d) 0.00012 3.20581 320 C 16 dxz Ryd( 3d) 0.00085 2.24316 321 C 16 dxz Ryd( 4d) 0.00043 2.69642 322 C 16 dyz Ryd( 3d) 0.00215 2.55021 323 C 16 dyz Ryd( 4d) 0.00019 3.10132 324 C 16 dx2y2 Ryd( 3d) 0.00096 2.29883 325 C 16 dx2y2 Ryd( 4d) 0.00038 3.01228 326 C 16 dz2 Ryd( 3d) 0.00146 2.42352 327 C 16 dz2 Ryd( 4d) 0.00036 3.07536 328 C 17 S Cor( 1S) 1.99921 -10.01485 329 C 17 S Val( 2S) 1.08837 -0.25090 330 C 17 S Ryd( 3S) 0.00045 1.04445 331 C 17 S Ryd( 4S) 0.00011 1.37859 332 C 17 S Ryd( 5S) 0.00000 22.55602 333 C 17 px Val( 2p) 1.13261 -0.09684 334 C 17 px Ryd( 4p) 0.00274 0.64461 335 C 17 px Ryd( 3p) 0.00024 0.34863 336 C 17 px Ryd( 5p) 0.00005 3.06728 337 C 17 py Val( 2p) 1.15747 -0.09597 338 C 17 py Ryd( 4p) 0.00242 0.64499 339 C 17 py Ryd( 3p) 0.00024 0.34992 340 C 17 py Ryd( 5p) 0.00003 3.10549 341 C 17 pz Val( 2p) 1.20873 -0.09292 342 C 17 pz Ryd( 4p) 0.00167 0.66464 343 C 17 pz Ryd( 3p) 0.00005 0.40514 344 C 17 pz Ryd( 5p) 0.00002 3.13728 345 C 17 dxy Ryd( 3d) 0.00207 1.67533 346 C 17 dxy Ryd( 4d) 0.00009 3.41388 347 C 17 dxz Ryd( 3d) 0.00040 1.35333 348 C 17 dxz Ryd( 4d) 0.00008 3.06102 349 C 17 dyz Ryd( 3d) 0.00161 1.57593 350 C 17 dyz Ryd( 4d) 0.00012 3.38566 351 C 17 dx2y2 Ryd( 3d) 0.00042 1.48326 352 C 17 dx2y2 Ryd( 4d) 0.00018 3.27229 353 C 17 dz2 Ryd( 3d) 0.00175 1.56016 354 C 17 dz2 Ryd( 4d) 0.00004 3.34061 355 H 18 S Val( 1S) 0.79462 0.03407 356 H 18 S Ryd( 2S) 0.00112 1.09493 357 H 18 S Ryd( 3S) 0.00014 1.75938 358 H 18 px Ryd( 2p) 0.00026 2.73535 359 H 18 py Ryd( 2p) 0.00013 2.28674 360 H 18 pz Ryd( 2p) 0.00012 1.97656 361 H 19 S Val( 1S) 0.79043 0.03632 362 H 19 S Ryd( 2S) 0.00084 0.90840 363 H 19 S Ryd( 3S) 0.00013 1.96183 364 H 19 px Ryd( 2p) 0.00014 2.12489 365 H 19 py Ryd( 2p) 0.00017 2.42739 366 H 19 pz Ryd( 2p) 0.00018 2.49502 367 H 20 S Val( 1S) 0.78646 0.03797 368 H 20 S Ryd( 2S) 0.00082 0.93605 369 H 20 S Ryd( 3S) 0.00014 1.92920 370 H 20 px Ryd( 2p) 0.00013 2.11953 371 H 20 py Ryd( 2p) 0.00015 2.31386 372 H 20 pz Ryd( 2p) 0.00020 2.60839 373 O 21 S Cor( 1S) 1.99974 -18.92292 374 O 21 S Val( 2S) 1.62760 -0.87448 375 O 21 S Ryd( 3S) 0.00221 1.53185 376 O 21 S Ryd( 4S) 0.00005 2.12850 377 O 21 S Ryd( 5S) 0.00000 49.27164 378 O 21 px Val( 2p) 1.91032 -0.29868 379 O 21 px Ryd( 3p) 0.00367 0.65550 380 O 21 px Ryd( 4p) 0.00084 1.04995 381 O 21 px Ryd( 5p) 0.00001 5.03655 382 O 21 py Val( 2p) 1.38237 -0.28656 383 O 21 py Ryd( 3p) 0.00257 0.90860 384 O 21 py Ryd( 4p) 0.00072 1.20203 385 O 21 py Ryd( 5p) 0.00002 4.74149 386 O 21 pz Val( 2p) 1.68592 -0.31846 387 O 21 pz Ryd( 3p) 0.00268 0.59467 388 O 21 pz Ryd( 4p) 0.00115 0.97874 389 O 21 pz Ryd( 5p) 0.00008 4.96663 390 O 21 dxy Ryd( 3d) 0.00050 1.87184 391 O 21 dxy Ryd( 4d) 0.00005 6.98899 392 O 21 dxz Ryd( 3d) 0.00273 1.86448 393 O 21 dxz Ryd( 4d) 0.00003 6.96880 394 O 21 dyz Ryd( 3d) 0.00356 2.17533 395 O 21 dyz Ryd( 4d) 0.00005 7.13099 396 O 21 dx2y2 Ryd( 3d) 0.00155 1.93795 397 O 21 dx2y2 Ryd( 4d) 0.00002 6.98671 398 O 21 dz2 Ryd( 3d) 0.00332 1.97160 399 O 21 dz2 Ryd( 4d) 0.00005 7.03477 400 C 22 S Cor( 1S) 1.99922 -10.10339 401 C 22 S Val( 2S) 1.02278 -0.25428 402 C 22 S Ryd( 4S) 0.00162 1.09681 403 C 22 S Ryd( 3S) 0.00019 1.07333 404 C 22 S Ryd( 5S) 0.00001 23.06689 405 C 22 px Val( 2p) 1.15721 -0.10449 406 C 22 px Ryd( 4p) 0.00180 0.96977 407 C 22 px Ryd( 3p) 0.00082 0.50652 408 C 22 px Ryd( 5p) 0.00010 2.64718 409 C 22 py Val( 2p) 0.81385 -0.08288 410 C 22 py Ryd( 4p) 0.00297 0.84319 411 C 22 py Ryd( 3p) 0.00031 0.42961 412 C 22 py Ryd( 5p) 0.00005 2.66249 413 C 22 pz Val( 2p) 1.03103 -0.10593 414 C 22 pz Ryd( 4p) 0.00329 0.94572 415 C 22 pz Ryd( 3p) 0.00026 0.46447 416 C 22 pz Ryd( 5p) 0.00014 2.51766 417 C 22 dxy Ryd( 3d) 0.00208 1.84539 418 C 22 dxy Ryd( 4d) 0.00010 2.97337 419 C 22 dxz Ryd( 3d) 0.00081 1.82462 420 C 22 dxz Ryd( 4d) 0.00014 2.91092 421 C 22 dyz Ryd( 3d) 0.00087 1.90012 422 C 22 dyz Ryd( 4d) 0.00024 3.09249 423 C 22 dx2y2 Ryd( 3d) 0.00190 1.99189 424 C 22 dx2y2 Ryd( 4d) 0.00016 3.18776 425 C 22 dz2 Ryd( 3d) 0.00112 1.97359 426 C 22 dz2 Ryd( 4d) 0.00017 3.07657 427 C 23 S Cor( 1S) 1.99922 -10.10423 428 C 23 S Val( 2S) 1.02281 -0.25576 429 C 23 S Ryd( 4S) 0.00156 1.12694 430 C 23 S Ryd( 3S) 0.00019 0.98792 431 C 23 S Ryd( 5S) 0.00001 23.13226 432 C 23 px Val( 2p) 1.08062 -0.10223 433 C 23 px Ryd( 4p) 0.00145 0.89214 434 C 23 px Ryd( 3p) 0.00072 0.56938 435 C 23 px Ryd( 5p) 0.00008 2.55603 436 C 23 py Val( 2p) 0.88199 -0.08987 437 C 23 py Ryd( 4p) 0.00378 0.90904 438 C 23 py Ryd( 3p) 0.00033 0.58959 439 C 23 py Ryd( 5p) 0.00008 2.58385 440 C 23 pz Val( 2p) 1.04631 -0.11016 441 C 23 pz Ryd( 4p) 0.00347 0.94360 442 C 23 pz Ryd( 3p) 0.00028 0.53162 443 C 23 pz Ryd( 5p) 0.00014 2.46447 444 C 23 dxy Ryd( 3d) 0.00180 1.95513 445 C 23 dxy Ryd( 4d) 0.00017 3.08991 446 C 23 dxz Ryd( 3d) 0.00064 1.82858 447 C 23 dxz Ryd( 4d) 0.00016 2.91144 448 C 23 dyz Ryd( 3d) 0.00112 1.91127 449 C 23 dyz Ryd( 4d) 0.00022 3.07645 450 C 23 dx2y2 Ryd( 3d) 0.00198 1.90629 451 C 23 dx2y2 Ryd( 4d) 0.00010 3.02298 452 C 23 dz2 Ryd( 3d) 0.00120 1.98697 453 C 23 dz2 Ryd( 4d) 0.00014 3.06349 454 O 24 S Cor( 1S) 1.99974 -18.92424 455 O 24 S Val( 2S) 1.62663 -0.88061 456 O 24 S Ryd( 3S) 0.00217 1.48740 457 O 24 S Ryd( 4S) 0.00004 1.97093 458 O 24 S Ryd( 5S) 0.00000 49.29622 459 O 24 px Val( 2p) 1.81488 -0.30320 460 O 24 px Ryd( 3p) 0.00302 0.65461 461 O 24 px Ryd( 4p) 0.00081 1.11097 462 O 24 px Ryd( 5p) 0.00001 4.96272 463 O 24 py Val( 2p) 1.46585 -0.29314 464 O 24 py Ryd( 3p) 0.00317 0.83728 465 O 24 py Ryd( 4p) 0.00082 1.20912 466 O 24 py Ryd( 5p) 0.00001 4.81324 467 O 24 pz Val( 2p) 1.68723 -0.32435 468 O 24 pz Ryd( 3p) 0.00270 0.57346 469 O 24 pz Ryd( 4p) 0.00119 1.00555 470 O 24 pz Ryd( 5p) 0.00008 4.96670 471 O 24 dxy Ryd( 3d) 0.00156 1.96710 472 O 24 dxy Ryd( 4d) 0.00003 7.01392 473 O 24 dxz Ryd( 3d) 0.00285 1.86602 474 O 24 dxz Ryd( 4d) 0.00004 6.97035 475 O 24 dyz Ryd( 3d) 0.00343 2.11179 476 O 24 dyz Ryd( 4d) 0.00004 7.10498 477 O 24 dx2y2 Ryd( 3d) 0.00081 1.85058 478 O 24 dx2y2 Ryd( 4d) 0.00004 6.96893 479 O 24 dz2 Ryd( 3d) 0.00350 1.98572 480 O 24 dz2 Ryd( 4d) 0.00005 7.04034 481 H 25 S Val( 1S) 0.80824 0.00930 482 H 25 S Ryd( 2S) 0.00078 0.67478 483 H 25 S Ryd( 3S) 0.00021 2.19236 484 H 25 px Ryd( 2p) 0.00009 2.19980 485 H 25 py Ryd( 2p) 0.00025 2.63377 486 H 25 pz Ryd( 2p) 0.00026 2.45533 487 H 26 S Val( 1S) 0.83395 0.00323 488 H 26 S Ryd( 2S) 0.00145 0.76325 489 H 26 S Ryd( 3S) 0.00021 2.15422 490 H 26 px Ryd( 2p) 0.00037 2.91803 491 H 26 py Ryd( 2p) 0.00009 2.21340 492 H 26 pz Ryd( 2p) 0.00016 2.16070 493 H 27 S Val( 1S) 0.83613 0.00436 494 H 27 S Ryd( 2S) 0.00150 0.81646 495 H 27 S Ryd( 3S) 0.00026 2.11121 496 H 27 px Ryd( 2p) 0.00030 2.62309 497 H 27 py Ryd( 2p) 0.00017 2.49219 498 H 27 pz Ryd( 2p) 0.00015 2.14030 499 H 28 S Val( 1S) 0.81554 0.00892 500 H 28 S Ryd( 2S) 0.00108 0.60319 501 H 28 S Ryd( 3S) 0.00024 2.22956 502 H 28 px Ryd( 2p) 0.00021 2.43320 503 H 28 py Ryd( 2p) 0.00015 2.41692 504 H 28 pz Ryd( 2p) 0.00025 2.43170 505 H 29 S Val( 1S) 0.77697 0.04780 506 H 29 S Ryd( 2S) 0.00101 1.06717 507 H 29 S Ryd( 3S) 0.00020 1.94481 508 H 29 px Ryd( 2p) 0.00018 2.34545 509 H 29 py Ryd( 2p) 0.00020 2.54236 510 H 29 pz Ryd( 2p) 0.00020 2.64363 511 H 30 S Val( 1S) 0.77711 0.04827 512 H 30 S Ryd( 2S) 0.00097 1.03592 513 H 30 S Ryd( 3S) 0.00019 1.98670 514 H 30 px Ryd( 2p) 0.00018 2.36037 515 H 30 py Ryd( 2p) 0.00020 2.55765 516 H 30 pz Ryd( 2p) 0.00020 2.62975 517 H 31 S Val( 1S) 0.76940 0.03118 518 H 31 S Ryd( 2S) 0.00140 1.26258 519 H 31 S Ryd( 3S) 0.00023 1.74992 520 H 31 px Ryd( 2p) 0.00020 2.32638 521 H 31 py Ryd( 2p) 0.00018 2.49721 522 H 31 pz Ryd( 2p) 0.00019 2.62096 523 H 32 S Val( 1S) 0.76810 0.03292 524 H 32 S Ryd( 2S) 0.00149 1.29966 525 H 32 S Ryd( 3S) 0.00025 1.74382 526 H 32 px Ryd( 2p) 0.00019 2.33088 527 H 32 py Ryd( 2p) 0.00018 2.50917 528 H 32 pz Ryd( 2p) 0.00019 2.61573 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom O 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom C 9 Population inversion found on atom C 15 Population inversion found on atom C 17 Population inversion found on atom C 22 Population inversion found on atom C 23 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.47892 1.99918 4.46315 0.01658 6.47892 C 2 0.57961 1.99925 3.38701 0.03412 5.42039 O 3 -0.57240 1.99976 6.54668 0.02596 8.57240 C 4 -0.14839 1.99893 4.12848 0.02099 6.14839 C 5 -0.15108 1.99906 4.13164 0.02037 6.15108 C 6 -0.20293 1.99915 4.18425 0.01954 6.20293 C 7 -0.17921 1.99915 4.16002 0.02004 6.17921 C 8 -0.20652 1.99915 4.18719 0.02018 6.20652 C 9 -0.17333 1.99908 4.15629 0.01796 6.17333 H 10 0.20763 0.00000 0.79079 0.00158 0.79237 H 11 0.20698 0.00000 0.79167 0.00135 0.79302 H 12 0.20654 0.00000 0.79221 0.00125 0.79346 H 13 0.20807 0.00000 0.79059 0.00134 0.79193 H 14 0.23036 0.00000 0.76765 0.00199 0.76964 C 15 -0.41072 1.99911 4.38843 0.02318 6.41072 C 16 0.60966 1.99914 3.35932 0.03188 5.39034 C 17 -0.60117 1.99921 4.58719 0.01478 6.60117 H 18 0.20361 0.00000 0.79462 0.00176 0.79639 H 19 0.20811 0.00000 0.79043 0.00146 0.79189 H 20 0.21210 0.00000 0.78646 0.00144 0.78790 O 21 -0.63181 1.99974 6.60621 0.02585 8.63181 C 22 -0.04324 1.99922 4.02488 0.01914 6.04324 C 23 -0.05055 1.99922 4.03172 0.01961 6.05055 O 24 -0.62072 1.99974 6.59459 0.02639 8.62072 H 25 0.19017 0.00000 0.80824 0.00160 0.80983 H 26 0.16378 0.00000 0.83395 0.00227 0.83622 H 27 0.16149 0.00000 0.83613 0.00238 0.83851 H 28 0.18252 0.00000 0.81554 0.00194 0.81748 H 29 0.22125 0.00000 0.77697 0.00179 0.77875 H 30 0.22114 0.00000 0.77711 0.00175 0.77886 H 31 0.22840 0.00000 0.76940 0.00220 0.77160 H 32 0.22959 0.00000 0.76810 0.00231 0.77041 ======================================================================= * Total * 0.00000 31.98809 85.62693 0.38498 118.00000 Natural Population -------------------------------------------------------- Core 31.98809 ( 99.9628% of 32) Valence 85.62693 ( 99.5662% of 86) Natural Minimal Basis 117.61502 ( 99.6737% of 118) Natural Rydberg Basis 0.38498 ( 0.3263% of 118) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.04)2p( 3.42)3p( 0.01)3d( 0.01) C 2 [core]2S( 0.84)2p( 2.54)4p( 0.02) O 3 [core]2S( 1.69)2p( 4.85)3p( 0.01)3d( 0.02) C 4 [core]2S( 0.91)2p( 3.22)4p( 0.01) C 5 [core]2S( 0.95)2p( 3.19)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 7 [core]2S( 0.95)2p( 3.21)4p( 0.01) C 8 [core]2S( 0.95)2p( 3.24)4p( 0.01) C 9 [core]2S( 0.94)2p( 3.22)4p( 0.01) H 10 1S( 0.79) H 11 1S( 0.79) H 12 1S( 0.79) H 13 1S( 0.79) H 14 1S( 0.77) C 15 [core]2S( 1.02)2p( 3.37)3d( 0.01)4p( 0.01) C 16 [core]2S( 0.87)2p( 2.49)3p( 0.02)3d( 0.01) C 17 [core]2S( 1.09)2p( 3.50)3d( 0.01)4p( 0.01) H 18 1S( 0.79) H 19 1S( 0.79) H 20 1S( 0.79) O 21 [core]2S( 1.63)2p( 4.98)3p( 0.01)3d( 0.01) C 22 [core]2S( 1.02)2p( 3.00)3d( 0.01)4p( 0.01) C 23 [core]2S( 1.02)2p( 3.01)3d( 0.01)4p( 0.01) O 24 [core]2S( 1.63)2p( 4.97)3p( 0.01)3d( 0.01) H 25 1S( 0.81) H 26 1S( 0.83) H 27 1S( 0.84) H 28 1S( 0.82) H 29 1S( 0.78) H 30 1S( 0.78) H 31 1S( 0.77) H 32 1S( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 113.57477 4.42523 16 35 0 8 5 5 0.46 2(2) 1.90 113.57477 4.42523 16 35 0 8 5 5 0.46 3(1) 1.80 113.96989 4.03011 16 34 0 9 3 4 0.46 4(2) 1.80 113.96989 4.03011 16 34 0 9 3 4 0.46 5(1) 1.70 113.96989 4.03011 16 34 0 9 3 4 0.46 6(2) 1.70 113.96989 4.03011 16 34 0 9 3 4 0.46 7(1) 1.60 115.88030 2.11970 16 37 0 6 0 4 0.44 8(2) 1.60 115.84675 2.15325 16 37 0 6 0 4 0.46 9(3) 1.60 115.27939 2.72061 16 36 0 7 1 4 0.44 10(4) 1.60 115.88030 2.11970 16 37 0 6 0 4 0.44 11(5) 1.60 115.27939 2.72061 16 36 0 7 1 4 0.44 12(6) 1.60 115.88030 2.11970 16 37 0 6 0 4 0.44 13(7) 1.60 115.27939 2.72061 16 36 0 7 1 4 0.44 14(8) 1.60 115.88030 2.11970 16 37 0 6 0 4 0.44 15(9) 1.60 115.27939 2.72061 16 36 0 7 1 4 0.44 16(1) 1.50 115.88030 2.11970 16 37 0 6 0 4 0.44 17(2) 1.50 115.84675 2.15325 16 37 0 6 0 4 0.46 18(3) 1.50 115.27939 2.72061 16 36 0 7 1 4 0.44 19(4) 1.50 115.88030 2.11970 16 37 0 6 0 4 0.44 20(5) 1.50 115.27939 2.72061 16 36 0 7 1 4 0.44 21(6) 1.50 115.88030 2.11970 16 37 0 6 0 4 0.44 22(7) 1.50 115.27939 2.72061 16 36 0 7 1 4 0.44 23(8) 1.50 115.88030 2.11970 16 37 0 6 0 4 0.44 24(9) 1.50 115.27939 2.72061 16 36 0 7 1 4 0.44 25(1) 1.60 115.88030 2.11970 16 37 0 6 0 4 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 -------------------------------------------------------- Core 31.98809 ( 99.963% of 32) Valence Lewis 83.89221 ( 97.549% of 86) ================== ============================ Total Lewis 115.88030 ( 98.204% of 118) ----------------------------------------------------- Valence non-Lewis 1.87836 ( 1.592% of 118) Rydberg non-Lewis 0.24135 ( 0.205% of 118) ================== ============================ Total non-Lewis 2.11970 ( 1.796% of 118) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98280) BD ( 1) C 1 - C 2 ( 51.42%) 0.7171* C 1 s( 26.74%)p 2.73( 73.11%)d 0.01( 0.15%) 0.0001 0.5171 0.0035 -0.0027 0.0004 -0.7372 -0.0020 0.0047 0.0057 -0.4331 -0.0025 0.0019 -0.0000 0.0030 0.0000 -0.0002 -0.0001 0.0278 0.0006 -0.0001 -0.0000 -0.0001 0.0000 0.0156 0.0005 -0.0212 0.0032 ( 48.58%) 0.6970* C 2 s( 34.94%)p 1.86( 65.03%)d 0.00( 0.03%) 0.0000 0.5909 0.0154 0.0004 0.0004 0.7146 0.0094 -0.0074 -0.0052 0.3733 0.0088 -0.0075 -0.0003 -0.0023 -0.0001 -0.0000 0.0000 0.0130 -0.0052 -0.0000 0.0000 -0.0000 0.0000 0.0083 -0.0004 -0.0044 -0.0000 2. (1.98114) BD ( 1) C 1 - C 15 ( 50.65%) 0.7117* C 1 s( 29.17%)p 2.43( 70.78%)d 0.00( 0.05%) 0.0002 0.5398 0.0173 -0.0022 0.0000 0.6741 0.0021 -0.0078 -0.0028 -0.5032 0.0005 0.0042 -0.0015 0.0034 -0.0002 -0.0001 0.0001 -0.0168 -0.0055 -0.0000 0.0001 -0.0001 -0.0000 0.0017 0.0016 -0.0149 0.0009 ( 49.35%) 0.7025* C 15 s( 27.98%)p 2.57( 71.95%)d 0.00( 0.07%) 0.0001 0.5286 0.0200 -0.0033 -0.0000 -0.6831 0.0060 0.0073 0.0018 0.5027 0.0038 -0.0049 0.0030 -0.0011 -0.0000 -0.0000 -0.0001 -0.0192 -0.0064 0.0000 0.0001 -0.0001 0.0000 -0.0004 0.0034 -0.0172 0.0016 3. (1.95976) BD ( 1) C 1 - H 31 ( 61.19%) 0.7822* C 1 s( 22.02%)p 3.54( 77.88%)d 0.00( 0.10%) -0.0001 0.4692 -0.0094 0.0025 -0.0002 0.0186 -0.0049 -0.0003 -0.0014 0.5226 -0.0041 0.0016 -0.0003 -0.7108 -0.0030 -0.0047 -0.0041 0.0001 -0.0002 0.0061 -0.0035 -0.0247 -0.0034 -0.0067 -0.0035 0.0152 0.0029 ( 38.81%) 0.6230* H 31 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0024 0.0001 -0.0022 -0.0094 0.0123 4. (1.96020) BD ( 1) C 1 - H 32 ( 61.26%) 0.7827* C 1 s( 22.10%)p 3.52( 77.80%)d 0.00( 0.10%) -0.0001 0.4700 -0.0092 0.0026 -0.0001 0.0187 -0.0058 -0.0000 -0.0014 0.5332 -0.0045 0.0022 -0.0002 0.7023 0.0031 0.0052 0.0042 0.0000 -0.0001 -0.0062 0.0035 0.0248 0.0035 -0.0072 -0.0036 0.0145 0.0028 ( 38.74%) 0.6224* H 32 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0025 0.0001 -0.0023 -0.0098 -0.0121 5. (1.99417) BD ( 1) C 2 - O 3 ( 34.32%) 0.5858* C 2 s( 30.09%)p 2.32( 69.80%)d 0.00( 0.11%) -0.0001 -0.5471 0.0392 0.0013 0.0020 0.0170 0.0020 -0.0020 -0.0029 0.8328 -0.0643 -0.0096 0.0018 -0.0007 0.0001 0.0000 0.0000 -0.0035 -0.0011 0.0000 0.0001 0.0001 -0.0001 0.0262 -0.0093 0.0175 0.0020 ( 65.68%) 0.8105* O 3 s( 42.98%)p 1.32( 56.56%)d 0.01( 0.45%) -0.0000 -0.6556 -0.0045 0.0082 0.0001 -0.0081 0.0007 0.0001 0.0006 -0.7519 0.0137 -0.0029 0.0017 0.0018 -0.0000 0.0000 -0.0000 -0.0011 -0.0003 -0.0000 -0.0000 0.0002 0.0000 0.0591 0.0034 0.0321 0.0020 6. (1.97361) BD ( 2) C 2 - O 3 ( 32.21%) 0.5675* C 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0003 -0.0000 0.0001 0.0001 0.0025 0.0001 -0.0001 0.0000 0.0010 0.0000 -0.0000 0.0000 0.9989 0.0192 0.0212 0.0126 -0.0001 -0.0000 -0.0023 -0.0020 -0.0355 -0.0028 0.0001 0.0001 0.0001 0.0001 ( 67.79%) 0.8234* O 3 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0004 -0.0000 0.0000 -0.0000 0.0024 -0.0001 0.0000 0.0000 0.0021 -0.0000 0.0000 -0.0000 0.9980 -0.0157 0.0060 -0.0024 0.0001 0.0000 0.0009 0.0000 0.0607 0.0007 -0.0002 0.0000 -0.0002 -0.0000 7. (1.97715) BD ( 1) C 2 - C 4 ( 47.92%) 0.6923* C 2 s( 34.91%)p 1.86( 65.04%)d 0.00( 0.04%) 0.0002 0.5908 0.0090 0.0010 0.0006 -0.6987 -0.0120 0.0059 0.0042 0.4024 0.0096 -0.0071 0.0001 0.0011 -0.0000 -0.0000 -0.0000 -0.0172 0.0023 -0.0000 0.0000 0.0000 -0.0000 0.0102 0.0008 -0.0056 0.0007 ( 52.08%) 0.7216* C 4 s( 30.53%)p 2.27( 69.40%)d 0.00( 0.07%) -0.0001 0.5525 0.0088 -0.0001 0.0002 0.7229 0.0188 -0.0080 -0.0029 -0.4135 -0.0068 0.0021 0.0013 -0.0012 -0.0000 0.0000 -0.0000 -0.0157 -0.0102 -0.0001 -0.0000 0.0000 0.0000 0.0110 0.0057 -0.0147 -0.0018 8. (1.97273) BD ( 1) C 4 - C 5 ( 51.16%) 0.7152* C 4 s( 34.41%)p 1.90( 65.52%)d 0.00( 0.07%) -0.0000 0.5866 -0.0057 0.0004 0.0001 -0.6900 0.0005 0.0047 -0.0012 -0.4228 0.0182 0.0014 -0.0005 0.0016 -0.0000 -0.0000 -0.0000 0.0069 0.0136 -0.0001 -0.0000 -0.0000 -0.0000 0.0046 0.0069 -0.0192 -0.0017 ( 48.84%) 0.6989* C 5 s( 34.97%)p 1.86( 64.92%)d 0.00( 0.11%) 0.0001 0.5913 -0.0050 -0.0008 0.0017 0.7023 -0.0178 -0.0109 0.0006 0.3939 0.0176 -0.0086 0.0029 -0.0016 0.0000 0.0000 -0.0000 0.0176 0.0089 -0.0001 -0.0000 -0.0001 -0.0000 0.0032 0.0065 -0.0259 0.0037 9. (1.97466) BD ( 1) C 4 - C 9 ( 50.84%) 0.7130* C 4 s( 34.98%)p 1.86( 64.95%)d 0.00( 0.07%) -0.0000 0.5913 -0.0094 -0.0001 -0.0002 0.0092 -0.0163 0.0000 -0.0001 0.8056 -0.0094 -0.0054 0.0008 -0.0007 0.0000 0.0000 0.0000 0.0008 -0.0002 -0.0001 0.0000 -0.0000 -0.0000 -0.0104 -0.0151 -0.0196 -0.0014 ( 49.16%) 0.7012* C 9 s( 35.59%)p 1.81( 64.30%)d 0.00( 0.10%) 0.0000 0.5966 -0.0043 0.0001 0.0015 0.0500 -0.0234 0.0013 -0.0020 -0.7998 0.0077 0.0133 -0.0025 0.0004 0.0000 -0.0000 0.0000 0.0036 -0.0020 -0.0001 0.0000 -0.0001 -0.0000 -0.0156 -0.0115 -0.0252 0.0032 10. (1.64299) BD ( 2) C 4 - C 9 ( 52.31%) 0.7233* C 4 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0001 0.0000 0.0001 0.0000 0.0020 0.0000 0.0001 0.0000 0.0008 0.0000 0.0000 0.0000 0.9998 -0.0007 0.0130 0.0030 -0.0000 0.0000 -0.0011 -0.0027 0.0089 0.0078 0.0000 -0.0000 -0.0001 0.0000 ( 47.69%) 0.6906* C 9 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0000 -0.0001 0.0000 -0.0000 0.0018 0.0000 0.0001 -0.0000 0.0007 0.0000 0.0001 -0.0000 0.9996 0.0115 0.0172 0.0028 -0.0000 -0.0000 -0.0071 -0.0021 -0.0146 -0.0049 -0.0000 0.0000 0.0001 -0.0000 11. (1.97899) BD ( 1) C 5 - C 6 ( 50.09%) 0.7078* C 5 s( 36.07%)p 1.77( 63.83%)d 0.00( 0.10%) 0.0000 0.6002 -0.0199 0.0002 0.0001 -0.7099 0.0336 0.0070 -0.0002 0.3637 0.0291 -0.0083 0.0011 0.0010 -0.0001 -0.0000 -0.0000 -0.0174 -0.0083 -0.0001 0.0000 0.0000 0.0000 0.0042 0.0068 -0.0240 0.0034 ( 49.91%) 0.7065* C 6 s( 35.88%)p 1.78( 64.01%)d 0.00( 0.11%) 0.0001 0.5989 -0.0093 -0.0004 0.0006 0.6867 0.0042 0.0134 0.0018 -0.4081 0.0437 -0.0017 0.0008 -0.0009 -0.0000 -0.0000 -0.0000 -0.0122 -0.0095 -0.0001 0.0000 -0.0000 0.0000 0.0142 0.0038 -0.0252 0.0043 12. (1.65017) BD ( 2) C 5 - C 6 ( 47.92%) 0.6922* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0018 0.0000 0.0000 -0.0000 0.0008 0.0000 0.0000 0.0000 0.9996 0.0111 0.0192 0.0023 0.0000 0.0000 -0.0060 -0.0061 0.0175 0.0027 -0.0000 -0.0000 -0.0000 0.0000 ( 52.08%) 0.7217* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0018 0.0000 -0.0000 0.0000 0.0008 0.0000 -0.0000 0.0000 0.9995 0.0196 -0.0172 0.0034 0.0000 0.0000 0.0165 0.0048 0.0033 -0.0019 0.0000 0.0000 -0.0000 -0.0000 13. (1.97720) BD ( 1) C 5 - H 14 ( 61.64%) 0.7851* C 5 s( 28.85%)p 2.46( 71.11%)d 0.00( 0.04%) 0.0004 -0.5368 -0.0194 -0.0005 0.0016 -0.0211 0.0007 0.0034 0.0020 0.8429 0.0121 0.0013 -0.0030 -0.0006 -0.0000 -0.0000 -0.0000 0.0030 0.0004 0.0000 -0.0000 0.0000 0.0000 0.0152 0.0099 0.0095 0.0031 ( 38.36%) 0.6194* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0021 -0.0006 0.0029 -0.0210 0.0000 14. (1.97932) BD ( 1) C 6 - C 7 ( 49.96%) 0.7068* C 6 s( 35.54%)p 1.81( 64.34%)d 0.00( 0.11%) 0.0000 0.5960 -0.0137 0.0001 -0.0005 -0.0444 0.0407 0.0047 0.0015 0.7996 -0.0190 0.0119 -0.0002 -0.0005 -0.0001 -0.0000 -0.0000 0.0050 -0.0025 -0.0001 0.0000 -0.0001 0.0000 -0.0179 -0.0100 -0.0253 0.0045 ( 50.04%) 0.7074* C 7 s( 35.73%)p 1.80( 64.16%)d 0.00( 0.11%) 0.0000 0.5976 -0.0114 -0.0009 0.0002 -0.0128 0.0407 -0.0049 0.0016 -0.7995 0.0194 0.0117 -0.0005 0.0006 -0.0001 0.0000 -0.0000 -0.0052 0.0013 -0.0000 0.0000 -0.0000 -0.0000 -0.0172 -0.0102 -0.0257 0.0052 15. (1.97951) BD ( 1) C 6 - H 13 ( 60.49%) 0.7777* C 6 s( 28.46%)p 2.51( 71.50%)d 0.00( 0.04%) 0.0004 -0.5331 -0.0191 -0.0001 0.0002 0.7238 0.0142 -0.0020 -0.0015 0.4368 0.0076 -0.0007 -0.0012 -0.0016 -0.0000 0.0000 0.0000 -0.0149 -0.0088 0.0000 0.0000 0.0000 0.0000 -0.0076 -0.0046 0.0067 0.0042 ( 39.51%) 0.6286* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 -0.0009 -0.0172 -0.0109 0.0000 16. (1.97921) BD ( 1) C 7 - C 8 ( 49.91%) 0.7065* C 7 s( 35.75%)p 1.79( 64.13%)d 0.00( 0.11%) 0.0000 0.5978 -0.0118 -0.0002 0.0004 0.6702 0.0045 -0.0124 0.0013 0.4360 -0.0444 -0.0020 -0.0009 -0.0016 0.0000 0.0000 -0.0000 0.0135 0.0098 -0.0001 0.0000 -0.0000 -0.0000 0.0125 0.0032 -0.0256 0.0049 ( 50.09%) 0.7078* C 8 s( 35.74%)p 1.80( 64.16%)d 0.00( 0.11%) 0.0001 0.5977 -0.0127 -0.0002 -0.0003 -0.6995 0.0376 -0.0071 0.0008 -0.3874 -0.0246 -0.0103 -0.0016 0.0016 -0.0000 0.0000 -0.0000 0.0176 0.0085 -0.0001 -0.0000 -0.0001 -0.0000 0.0031 0.0064 -0.0254 0.0041 17. (1.65179) BD ( 2) C 7 - C 8 ( 48.86%) 0.6990* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0018 0.0000 0.0000 0.0000 0.0007 0.0000 -0.0000 -0.0000 0.9996 0.0172 0.0156 0.0024 0.0000 0.0000 0.0165 0.0054 -0.0021 0.0030 0.0000 0.0000 -0.0000 -0.0000 ( 51.14%) 0.7151* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0000 0.0000 0.0001 0.0000 0.0018 0.0000 -0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.9996 0.0174 -0.0153 0.0021 -0.0000 -0.0000 -0.0044 -0.0049 -0.0150 -0.0041 -0.0000 -0.0000 0.0000 0.0000 18. (1.97979) BD ( 1) C 7 - H 12 ( 60.39%) 0.7771* C 7 s( 28.39%)p 2.52( 71.56%)d 0.00( 0.05%) 0.0004 -0.5325 -0.0191 -0.0010 0.0006 0.7402 0.0144 0.0020 -0.0015 -0.4091 -0.0081 -0.0011 0.0008 -0.0011 -0.0000 -0.0000 0.0000 0.0145 0.0084 0.0000 0.0000 -0.0000 -0.0000 -0.0086 -0.0055 0.0068 0.0044 ( 39.61%) 0.6294* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0009 -0.0181 0.0101 0.0000 19. (1.97857) BD ( 1) C 8 - C 9 ( 49.71%) 0.7051* C 8 s( 35.72%)p 1.80( 64.16%)d 0.00( 0.12%) 0.0001 0.5975 -0.0114 -0.0004 0.0005 0.7120 -0.0358 0.0084 0.0007 -0.3640 -0.0276 -0.0101 -0.0019 -0.0011 0.0001 -0.0000 0.0000 -0.0182 -0.0079 -0.0001 0.0000 0.0000 0.0000 0.0049 0.0069 -0.0265 0.0047 ( 50.29%) 0.7091* C 9 s( 35.99%)p 1.78( 63.91%)d 0.00( 0.10%) 0.0000 0.5997 -0.0170 -0.0006 -0.0002 -0.6881 -0.0042 0.0096 -0.0012 0.4045 -0.0431 -0.0001 -0.0007 0.0010 0.0000 -0.0000 0.0000 -0.0103 -0.0101 -0.0001 0.0000 -0.0000 0.0000 0.0121 0.0051 -0.0247 0.0037 20. (1.97943) BD ( 1) C 8 - H 11 ( 60.42%) 0.7773* C 8 s( 28.42%)p 2.52( 71.53%)d 0.00( 0.04%) -0.0004 0.5328 0.0198 0.0005 -0.0002 -0.0139 0.0003 0.0003 -0.0005 0.8455 0.0166 -0.0019 -0.0020 -0.0006 -0.0000 0.0000 0.0000 0.0004 -0.0006 0.0000 0.0000 -0.0000 -0.0000 -0.0165 -0.0102 -0.0066 -0.0043 ( 39.58%) 0.6291* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 0.0009 -0.0001 -0.0205 0.0000 21. (1.97789) BD ( 1) C 9 - H 10 ( 60.44%) 0.7774* C 9 s( 28.29%)p 2.53( 71.66%)d 0.00( 0.05%) -0.0004 0.5316 0.0173 0.0003 -0.0013 0.7223 0.0115 -0.0025 -0.0028 0.4414 0.0015 0.0021 -0.0006 -0.0016 -0.0000 0.0001 -0.0000 0.0119 0.0103 -0.0001 -0.0000 -0.0000 -0.0000 0.0094 0.0038 -0.0093 -0.0037 ( 39.56%) 0.6290* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0010 0.0006 -0.0176 -0.0109 0.0000 22. (1.97566) BD ( 1) C 15 - C 16 ( 49.76%) 0.7054* C 15 s( 28.32%)p 2.53( 71.53%)d 0.01( 0.16%) 0.0004 0.5320 0.0099 -0.0023 0.0002 0.7281 -0.0060 -0.0099 -0.0032 0.4300 0.0022 -0.0041 0.0010 -0.0112 0.0011 -0.0002 -0.0000 0.0291 0.0005 -0.0004 -0.0003 -0.0003 -0.0001 0.0123 0.0013 -0.0235 0.0043 ( 50.24%) 0.7088* C 16 s( 30.43%)p 2.28( 69.50%)d 0.00( 0.07%) -0.0001 0.5516 -0.0002 0.0006 0.0006 -0.7405 -0.0121 0.0036 0.0008 -0.3825 -0.0109 0.0023 -0.0011 0.0050 -0.0024 0.0005 0.0002 0.0138 -0.0025 -0.0015 -0.0012 -0.0006 -0.0002 0.0152 0.0028 -0.0155 -0.0065 23. (1.96932) BD ( 1) C 15 - H 29 ( 60.93%) 0.7806* C 15 s( 21.89%)p 3.56( 78.01%)d 0.00( 0.10%) 0.0002 -0.4677 0.0118 -0.0025 0.0002 0.0228 -0.0096 -0.0004 -0.0002 0.5202 -0.0077 0.0045 0.0002 -0.7132 -0.0125 -0.0061 -0.0017 0.0003 -0.0003 -0.0048 0.0022 0.0235 0.0053 0.0027 0.0062 -0.0176 -0.0029 ( 39.07%) 0.6251* H 29 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0012 -0.0002 0.0004 -0.0108 0.0124 24. (1.96996) BD ( 1) C 15 - H 30 ( 60.92%) 0.7805* C 15 s( 21.86%)p 3.57( 78.05%)d 0.00( 0.10%) 0.0002 -0.4673 0.0122 -0.0029 -0.0000 0.0337 -0.0096 -0.0004 -0.0002 0.5379 -0.0076 0.0040 -0.0001 0.6997 0.0138 0.0061 0.0016 0.0003 -0.0003 0.0048 -0.0027 -0.0239 -0.0054 0.0025 0.0067 -0.0165 -0.0025 ( 39.08%) 0.6252* H 30 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0010 -0.0002 0.0001 -0.0112 -0.0124 25. (1.98338) BD ( 1) C 16 - C 17 ( 50.50%) 0.7106* C 16 s( 30.02%)p 2.33( 69.91%)d 0.00( 0.07%) -0.0000 0.5479 -0.0023 0.0006 0.0006 0.6678 -0.0036 0.0006 0.0007 -0.5023 -0.0073 0.0024 -0.0006 -0.0267 0.0024 -0.0002 -0.0001 -0.0175 0.0036 -0.0010 -0.0001 0.0018 0.0012 0.0061 0.0004 -0.0159 -0.0062 ( 49.50%) 0.7036* C 17 s( 29.64%)p 2.37( 70.20%)d 0.01( 0.17%) 0.0004 0.5443 0.0073 -0.0043 0.0004 -0.6516 -0.0019 0.0122 -0.0005 0.5254 -0.0106 -0.0074 0.0007 0.0329 -0.0005 -0.0001 0.0001 -0.0337 0.0023 -0.0016 -0.0001 0.0023 -0.0004 0.0059 0.0002 -0.0224 0.0028 26. (1.98697) BD ( 1) C 16 - O 21 ( 31.17%) 0.5583* C 16 s( 19.62%)p 4.09( 80.19%)d 0.01( 0.19%) 0.0000 0.4430 0.0019 -0.0004 -0.0012 0.0333 0.0037 -0.0002 0.0004 0.5636 0.0163 -0.0053 -0.0015 -0.6937 0.0397 0.0001 -0.0006 0.0025 0.0006 -0.0025 -0.0002 -0.0371 0.0042 -0.0157 -0.0024 0.0111 -0.0087 ( 68.83%) 0.8296* O 21 s( 30.11%)p 2.31( 69.67%)d 0.01( 0.22%) -0.0000 0.5488 -0.0018 -0.0003 -0.0001 -0.0452 0.0021 0.0009 -0.0003 -0.5245 0.0157 0.0069 -0.0002 0.6474 -0.0033 -0.0088 -0.0031 0.0016 -0.0004 -0.0003 -0.0003 -0.0288 -0.0020 -0.0098 0.0008 0.0351 0.0008 27. (1.98653) BD ( 1) C 16 - O 24 ( 31.17%) 0.5583* C 16 s( 19.89%)p 4.02( 79.92%)d 0.01( 0.19%) 0.0000 0.4460 0.0021 -0.0008 -0.0013 0.0623 0.0129 -0.0018 0.0011 0.5303 0.0157 -0.0063 -0.0014 0.7155 -0.0402 -0.0005 0.0010 0.0042 0.0027 0.0043 0.0014 0.0367 -0.0040 -0.0140 -0.0019 0.0144 -0.0086 ( 68.83%) 0.8296* O 24 s( 30.12%)p 2.31( 69.65%)d 0.01( 0.23%) -0.0000 0.5488 -0.0019 -0.0005 -0.0001 -0.0470 0.0028 -0.0001 -0.0009 -0.5172 0.0157 0.0064 -0.0000 -0.6530 0.0052 0.0088 0.0030 0.0011 -0.0013 -0.0059 0.0004 0.0308 0.0018 -0.0085 0.0002 0.0354 0.0009 28. (1.98490) BD ( 1) C 17 - H 18 ( 60.12%) 0.7754* C 17 s( 23.43%)p 3.26( 76.47%)d 0.00( 0.10%) -0.0001 0.4841 -0.0006 0.0008 -0.0005 0.7569 -0.0046 0.0035 -0.0000 0.4358 0.0177 -0.0015 -0.0002 0.0377 0.0019 -0.0000 0.0002 0.0246 0.0050 0.0014 0.0007 0.0022 -0.0004 0.0047 0.0050 -0.0175 -0.0006 ( 39.88%) 0.6315* H 18 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0007 0.0001 -0.0140 -0.0071 -0.0002 29. (1.98141) BD ( 1) C 17 - H 19 ( 60.30%) 0.7765* C 17 s( 23.46%)p 3.26( 76.43%)d 0.00( 0.11%) 0.0002 -0.4844 0.0028 -0.0022 -0.0001 0.0178 0.0163 -0.0015 0.0004 0.5646 -0.0055 0.0037 -0.0007 -0.6670 -0.0033 -0.0023 -0.0000 -0.0038 -0.0004 0.0082 -0.0027 0.0262 0.0042 0.0069 0.0038 -0.0143 -0.0018 ( 39.70%) 0.6301* H 19 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0005 -0.0001 0.0004 -0.0099 0.0120 30. (1.98054) BD ( 1) C 17 - H 20 ( 60.46%) 0.7776* C 17 s( 23.41%)p 3.27( 76.48%)d 0.00( 0.11%) 0.0002 -0.4838 0.0023 -0.0019 -0.0001 0.0064 0.0158 -0.0015 0.0005 0.4618 -0.0044 0.0040 -0.0002 0.7424 0.0031 0.0030 0.0001 -0.0025 -0.0003 -0.0082 0.0029 -0.0226 -0.0041 0.0035 0.0030 -0.0209 -0.0027 ( 39.54%) 0.6288* H 20 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0004 -0.0001 0.0003 -0.0075 -0.0131 31. (1.98436) BD ( 1) O 21 - C 22 ( 67.49%) 0.8215* O 21 s( 27.08%)p 2.68( 72.67%)d 0.01( 0.25%) -0.0001 0.5199 -0.0222 0.0023 -0.0001 0.1387 -0.0022 -0.0018 0.0000 0.8094 -0.0248 -0.0039 0.0009 0.2264 0.0206 -0.0066 -0.0022 0.0125 -0.0000 0.0078 -0.0000 0.0367 0.0012 -0.0299 -0.0006 0.0005 -0.0025 ( 32.51%) 0.5702* C 22 s( 20.76%)p 3.81( 79.05%)d 0.01( 0.19%) -0.0000 0.4543 0.0347 -0.0004 -0.0010 -0.1564 0.0061 0.0014 -0.0014 -0.8177 0.0281 0.0063 -0.0006 -0.3072 0.0458 0.0023 -0.0002 0.0099 0.0036 0.0030 0.0009 0.0083 0.0148 -0.0360 -0.0034 -0.0139 -0.0044 32. (1.99235) BD ( 1) C 22 - C 23 ( 49.98%) 0.7069* C 22 s( 28.69%)p 2.48( 71.19%)d 0.00( 0.11%) 0.0003 0.5356 0.0026 -0.0071 -0.0002 0.2726 -0.0099 -0.0022 0.0019 -0.0552 -0.0251 -0.0007 -0.0021 0.7961 -0.0011 -0.0106 0.0025 -0.0019 -0.0011 0.0158 -0.0013 -0.0126 0.0015 0.0003 0.0025 0.0266 -0.0008 ( 50.02%) 0.7073* C 23 s( 28.61%)p 2.49( 71.27%)d 0.00( 0.11%) 0.0003 0.5348 0.0037 -0.0071 -0.0001 -0.2348 -0.0041 0.0002 -0.0025 0.1605 -0.0308 -0.0013 -0.0005 -0.7942 0.0005 0.0104 -0.0030 -0.0020 -0.0011 0.0192 -0.0019 -0.0009 -0.0012 0.0004 0.0023 0.0274 -0.0011 33. (1.98817) BD ( 1) C 22 - H 27 ( 58.79%) 0.7667* C 22 s( 25.23%)p 2.96( 74.66%)d 0.00( 0.11%) -0.0001 0.5021 -0.0140 0.0027 0.0001 -0.7416 -0.0115 -0.0056 -0.0005 0.4400 0.0023 0.0035 0.0003 -0.0531 0.0110 -0.0007 0.0019 -0.0251 -0.0012 -0.0042 0.0040 -0.0042 0.0020 0.0155 0.0017 -0.0093 -0.0058 ( 41.21%) 0.6420* H 27 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0045 -0.0006 0.0160 -0.0107 0.0018 34. (1.98487) BD ( 1) C 22 - H 28 ( 59.47%) 0.7712* C 22 s( 25.36%)p 2.94( 74.55%)d 0.00( 0.09%) -0.0002 0.5035 -0.0063 0.0045 0.0005 0.5913 0.0153 0.0070 0.0000 0.3599 0.0081 0.0051 -0.0001 -0.5157 0.0000 -0.0019 0.0036 0.0141 0.0012 -0.0166 -0.0063 -0.0149 0.0013 0.0140 -0.0013 -0.0001 0.0013 ( 40.53%) 0.6367* H 28 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0029 -0.0004 -0.0124 -0.0106 0.0128 35. (1.98424) BD ( 1) C 23 - O 24 ( 32.51%) 0.5702* C 23 s( 20.60%)p 3.85( 79.21%)d 0.01( 0.19%) -0.0000 0.4527 0.0321 -0.0006 -0.0012 -0.4045 0.0230 0.0006 0.0010 -0.7420 0.0201 0.0054 -0.0019 0.2731 -0.0487 -0.0006 -0.0001 0.0315 0.0048 -0.0018 -0.0091 -0.0053 -0.0123 -0.0197 -0.0016 -0.0156 -0.0044 ( 67.49%) 0.8215* O 24 s( 26.52%)p 2.76( 73.22%)d 0.01( 0.26%) -0.0001 0.5145 -0.0221 0.0018 -0.0001 0.4227 -0.0068 -0.0036 0.0001 0.7230 -0.0228 -0.0029 0.0007 -0.1725 -0.0213 0.0071 0.0019 0.0318 0.0010 -0.0220 0.0003 -0.0291 -0.0010 -0.0138 0.0003 -0.0039 -0.0025 36. (1.98396) BD ( 1) C 23 - H 25 ( 59.71%) 0.7727* C 23 s( 25.41%)p 2.93( 74.50%)d 0.00( 0.09%) -0.0002 0.5040 -0.0024 0.0056 0.0005 -0.2361 -0.0080 -0.0015 -0.0000 0.6332 0.0193 0.0070 0.0002 0.5364 0.0013 0.0018 -0.0037 -0.0165 0.0014 -0.0053 -0.0052 0.0225 0.0023 -0.0087 -0.0020 0.0028 0.0004 ( 40.29%) 0.6347* H 25 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0018 -0.0003 0.0029 -0.0155 -0.0132 37. (1.98849) BD ( 1) C 23 - H 26 ( 58.92%) 0.7676* C 23 s( 25.39%)p 2.93( 74.51%)d 0.00( 0.11%) -0.0001 0.5036 -0.0174 0.0014 0.0002 0.8502 0.0079 0.0063 0.0001 -0.1348 -0.0098 0.0001 -0.0010 0.0605 -0.0142 0.0012 -0.0025 -0.0111 -0.0008 -0.0001 0.0023 0.0062 -0.0042 0.0273 0.0013 -0.0104 -0.0049 ( 41.08%) 0.6409* H 26 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0046 -0.0004 -0.0187 0.0019 -0.0023 38. (1.99918) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0003 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 39. (1.99925) CR ( 1) C 2 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 -0.0000 -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 40. (1.99976) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99893) CR ( 1) C 4 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 42. (1.99907) CR ( 1) C 5 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 0.0000 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 43. (1.99915) CR ( 1) C 6 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 -0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 44. (1.99915) CR ( 1) C 7 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 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 45. (1.99915) CR ( 1) C 8 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 0.0004 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 46. (1.99908) CR ( 1) C 9 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 0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 47. (1.99911) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 48. (1.99914) CR ( 1) C 16 s(100.00%) 1.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 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 49. (1.99920) CR ( 1) C 17 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 -0.0003 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 50. (1.99974) CR ( 1) O 21 s(100.00%) 1.0000 0.0002 -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 51. (1.99922) CR ( 1) C 22 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 52. (1.99922) CR ( 1) C 23 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0003 -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 53. (1.99974) CR ( 1) O 24 s(100.00%) 1.0000 0.0002 -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 54. (1.97900) LP ( 1) O 3 s( 56.98%)p 0.75( 42.92%)d 0.00( 0.10%) -0.0004 0.7548 -0.0022 0.0049 0.0000 -0.0018 -0.0001 0.0001 0.0001 -0.6551 0.0010 -0.0018 -0.0031 0.0011 -0.0000 0.0000 -0.0000 0.0001 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0262 -0.0000 0.0180 0.0004 55. (1.89255) LP ( 2) O 3 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0040 -0.0002 0.0001 -0.0000 -0.9984 -0.0165 0.0071 -0.0005 0.0073 -0.0010 0.0002 -0.0000 0.0024 0.0001 -0.0000 0.0000 -0.0527 0.0033 0.0001 -0.0000 0.0001 -0.0000 -0.0005 0.0000 -0.0001 0.0000 56. (1.96056) LP ( 1) O 21 s( 42.68%)p 1.34( 57.22%)d 0.00( 0.10%) -0.0001 0.6532 0.0137 -0.0009 0.0001 -0.0272 0.0003 0.0006 -0.0004 -0.2108 -0.0024 0.0004 -0.0004 -0.7257 -0.0130 -0.0128 -0.0030 0.0001 -0.0001 -0.0027 0.0001 -0.0150 0.0007 -0.0027 0.0007 -0.0271 0.0010 57. (1.92592) LP ( 2) O 21 s( 0.10%)p99.99( 99.76%)d 1.49( 0.14%) -0.0000 0.0299 -0.0075 -0.0011 0.0000 -0.9881 -0.0082 0.0002 0.0010 0.1438 -0.0008 -0.0006 0.0001 0.0222 -0.0036 -0.0019 0.0007 -0.0082 -0.0003 -0.0360 0.0015 0.0052 -0.0002 -0.0047 -0.0001 0.0024 -0.0000 58. (1.96136) LP ( 1) O 24 s( 43.09%)p 1.32( 56.81%)d 0.00( 0.10%) -0.0002 0.6563 0.0132 -0.0004 0.0001 -0.3560 -0.0007 0.0018 -0.0010 -0.1009 -0.0015 0.0002 -0.0001 0.6565 0.0110 0.0104 0.0035 -0.0015 -0.0004 0.0200 -0.0007 0.0089 -0.0007 -0.0063 0.0005 -0.0224 0.0010 59. (1.91661) LP ( 2) O 24 s( 0.25%)p99.99( 99.60%)d 0.57( 0.14%) 0.0000 0.0501 -0.0034 -0.0013 0.0001 0.8307 0.0058 -0.0011 -0.0009 -0.4420 -0.0081 -0.0028 0.0003 0.3323 0.0082 0.0069 -0.0012 0.0005 0.0004 -0.0256 0.0014 0.0182 -0.0008 0.0122 -0.0000 -0.0175 0.0005 60. (0.00424) RY*( 1) C 1 s( 7.33%)p12.33( 90.40%)d 0.31( 2.26%) 0.0000 -0.0071 0.2703 0.0148 0.0011 0.0005 -0.8719 -0.0334 0.0086 0.0021 -0.3749 0.0429 0.0137 -0.0014 -0.0005 0.0015 0.0022 -0.0406 0.0451 -0.0238 0.0135 0.0133 -0.0061 0.0853 0.0893 -0.0520 0.0079 61. (0.00239) RY*( 2) C 1 s( 0.95%)p97.80( 92.75%)d 6.64( 6.30%) 0.0000 -0.0035 0.0777 0.0585 0.0039 0.0013 0.4173 -0.0057 -0.0376 0.0075 -0.8615 -0.0734 0.0523 -0.0001 -0.0389 0.0040 -0.0042 0.0028 -0.1049 -0.0213 0.0196 -0.0008 -0.0126 0.0733 0.1149 -0.1632 0.0761 62. (0.00165) RY*( 3) C 1 s( 0.07%)p99.99( 86.96%)d99.99( 12.97%) 0.0000 -0.0002 0.0212 0.0167 0.0015 0.0002 0.0209 -0.0011 -0.0027 0.0005 -0.0313 0.0035 0.0081 -0.0129 0.9134 -0.1430 0.1153 0.0081 -0.0125 -0.0235 -0.1711 0.2573 0.1824 0.0015 0.0048 -0.0086 -0.0012 63. (0.00092) RY*( 4) C 1 s( 66.24%)p 0.34( 22.21%)d 0.17( 11.55%) 0.0000 -0.0014 0.8051 0.1191 0.0036 -0.0103 0.2153 -0.0828 0.0224 0.0196 0.1724 0.3712 -0.0008 0.0009 -0.0169 0.0089 -0.0040 -0.0129 0.1429 0.0447 -0.0182 -0.0209 0.0069 -0.1869 0.2025 -0.1200 0.0418 64. (0.00047) RY*( 5) C 1 s( 9.32%)p 0.45( 4.22%)d 9.28( 86.46%) 0.0000 -0.0004 0.2708 -0.1323 -0.0486 -0.0040 0.1109 -0.0669 0.0855 0.0042 -0.0352 0.0900 -0.0912 -0.0014 0.0016 0.0190 0.0077 -0.2137 0.0655 -0.0491 0.0255 0.0328 -0.0258 0.6564 -0.5267 0.2877 -0.1372 65. (0.00041) RY*( 6) C 1 s( 2.27%)p 4.68( 10.60%)d38.46( 87.14%) 0.0000 -0.0075 -0.0961 0.1156 0.0015 0.0194 -0.0421 0.0344 0.0133 0.0185 0.0880 0.2770 0.0845 0.0126 -0.0076 -0.0928 -0.0416 0.3830 -0.2134 0.4439 -0.2123 -0.2183 0.1194 0.4124 -0.0759 -0.4045 0.1886 66. (0.00029) RY*( 7) C 1 s( 0.59%)p22.16( 13.08%)d99.99( 86.33%) 0.0000 -0.0052 -0.0442 0.0626 0.0028 0.0148 -0.0039 -0.0511 0.1125 0.0129 0.1039 0.1662 0.0124 -0.0171 0.0303 0.2684 0.0570 0.3521 -0.1315 -0.6550 0.2653 0.2406 -0.1774 0.1926 0.0060 -0.2838 0.1253 67. (0.00022) RY*( 8) C 1 s( 9.00%)p 8.00( 72.00%)d 2.11( 19.00%) 0.0000 0.0012 0.1190 0.2746 -0.0221 -0.0058 -0.0264 0.4916 -0.5357 0.0011 0.0731 -0.1109 0.4042 -0.0021 0.0105 0.0973 0.0039 -0.2166 -0.0454 -0.0946 0.0123 0.0118 -0.0323 -0.0321 -0.3089 -0.1627 0.0883 68. (0.00015) RY*( 9) C 1 s( 12.84%)p 5.23( 67.09%)d 1.56( 20.07%) 0.0000 0.0019 0.3480 -0.0788 -0.0323 0.0128 0.0227 0.2465 0.0306 0.0150 0.1405 -0.7311 -0.1898 0.0011 -0.0247 -0.1316 -0.0107 0.3327 -0.0405 -0.0001 0.0183 -0.0021 0.0327 0.2122 0.1752 -0.0759 -0.0742 69. (0.00014) RY*(10) C 1 s( 0.13%)p99.99( 19.35%)d99.99( 80.52%) 0.0000 -0.0007 -0.0196 0.0306 -0.0017 0.0000 -0.0017 -0.0050 -0.0205 0.0013 0.0169 0.0598 0.0497 -0.0140 -0.0697 -0.4228 0.0542 -0.0076 -0.0130 0.3218 0.6969 0.4552 0.0326 0.0006 -0.0460 -0.0634 0.0354 70. (0.00010) RY*(11) C 1 s( 13.22%)p 5.33( 70.41%)d 1.24( 16.37%) 0.0000 0.0010 0.0871 0.3504 -0.0422 -0.0081 -0.0176 -0.3898 0.4911 0.0027 0.0791 -0.3336 0.4378 0.0012 -0.0172 -0.0336 -0.0003 -0.1957 -0.2644 0.0085 -0.0516 -0.0135 -0.0113 -0.0895 -0.1821 -0.1057 0.0100 71. (0.00006) RY*(12) C 1 s( 2.11%)p 4.25( 8.98%)d42.10( 88.91%) 72. (0.00006) RY*(13) C 1 s( 0.31%)p99.99( 61.03%)d99.99( 38.66%) 73. (0.00004) RY*(14) C 1 s( 5.15%)p 8.62( 44.42%)d 9.78( 50.42%) 74. (0.00002) RY*(15) C 1 s( 0.35%)p20.13( 7.09%)d99.99( 92.56%) 75. (0.00001) RY*(16) C 1 s( 0.07%)p64.16( 4.51%)d99.99( 95.42%) 76. (0.00001) RY*(17) C 1 s( 0.02%)p99.99( 19.08%)d99.99( 80.90%) 77. (0.00001) RY*(18) C 1 s( 1.44%)p53.92( 77.59%)d14.58( 20.97%) 78. (0.00001) RY*(19) C 1 s( 69.61%)p 0.39( 27.17%)d 0.05( 3.22%) 79. (0.00000) RY*(20) C 1 s( 98.64%)p 0.01( 0.76%)d 0.01( 0.59%) 80. (0.00000) RY*(21) C 1 s( 0.01%)p 1.00( 98.94%)d 0.01( 1.05%) 81. (0.00000) RY*(22) C 1 s( 0.29%)p 6.14( 1.79%)d99.99( 97.91%) 82. (0.01653) RY*( 1) C 2 s( 12.76%)p 6.80( 86.76%)d 0.04( 0.48%) 0.0000 0.0453 0.3540 0.0028 -0.0125 -0.0019 -0.0913 -0.0003 0.0039 -0.0570 -0.9251 0.0063 0.0091 0.0001 0.0012 0.0001 -0.0002 -0.0042 0.0053 0.0000 0.0001 -0.0002 -0.0002 -0.0517 -0.0449 0.0050 0.0091 83. (0.00400) RY*( 2) C 2 s( 0.70%)p99.99( 90.11%)d13.06( 9.18%) 0.0000 0.0062 0.0807 0.0211 0.0062 -0.0084 0.9461 0.0296 0.0223 -0.0062 -0.0561 0.0372 0.0071 -0.0001 -0.0001 0.0004 0.0002 -0.2711 0.0460 -0.0004 -0.0005 -0.0004 0.0007 -0.0494 0.0050 0.0370 0.1113 84. (0.00183) RY*( 3) C 2 s( 4.61%)p 4.07( 18.79%)d16.60( 76.60%) -0.0000 0.0003 0.2110 -0.0317 -0.0249 -0.0263 0.2441 -0.3326 0.1121 -0.0032 0.0601 -0.0184 0.0218 -0.0003 0.0060 0.0001 0.0008 0.8385 -0.2193 -0.0016 0.0013 -0.0089 -0.0023 -0.0294 -0.1168 0.0155 -0.0008 85. (0.00145) RY*( 4) C 2 s( 0.00%)p 1.00( 33.67%)d 1.97( 66.33%) 0.0000 -0.0001 0.0038 -0.0011 0.0010 0.0002 -0.0035 -0.0036 -0.0012 -0.0005 0.0027 -0.0104 0.0045 -0.0335 0.5316 -0.1917 0.1265 -0.0139 0.0036 0.0837 0.2549 -0.7234 -0.2605 0.0058 -0.0052 0.0018 0.0013 86. (0.00103) RY*( 5) C 2 s( 30.26%)p 0.48( 14.50%)d 1.83( 55.24%) 0.0000 -0.0051 0.5479 -0.0477 0.0074 0.0019 -0.0433 -0.0712 -0.0410 -0.0255 0.2328 -0.2391 0.1559 0.0006 -0.0034 0.0015 0.0005 -0.2462 0.0275 -0.0019 -0.0006 0.0141 0.0040 0.1710 -0.6097 -0.0693 -0.2916 87. (0.00049) RY*( 6) C 2 s( 6.91%)p 3.99( 27.55%)d 9.49( 65.54%) -0.0000 -0.0080 0.1948 -0.1740 -0.0276 0.0013 0.0229 -0.1046 0.2256 0.0110 0.0566 0.3866 -0.2444 -0.0004 -0.0247 0.0021 -0.0021 -0.1295 -0.1925 0.0330 -0.0153 -0.0260 -0.0113 -0.1473 0.3225 -0.3042 -0.6174 88. (0.00043) RY*( 7) C 2 s( 0.03%)p99.99( 33.06%)d99.99( 66.91%) 0.0000 0.0004 -0.0056 0.0147 0.0047 -0.0001 0.0010 0.0079 -0.0107 -0.0010 -0.0030 -0.0213 0.0163 0.0030 -0.5734 -0.0083 -0.0290 0.0096 0.0112 0.7486 -0.0055 -0.2757 -0.1765 0.0203 -0.0123 0.0115 0.0241 89. (0.00032) RY*( 8) C 2 s( 18.03%)p 2.43( 43.77%)d 2.12( 38.19%) -0.0000 -0.0034 0.4151 -0.0621 0.0643 0.0002 -0.1025 0.3203 -0.1843 0.0081 0.2025 0.4175 -0.2744 0.0001 0.0010 -0.0067 0.0034 0.0401 -0.0057 0.0134 0.0071 -0.0023 0.0047 -0.4530 -0.1308 0.1673 0.3602 90. (0.00030) RY*( 9) C 2 s( 26.60%)p 0.79( 21.01%)d 1.97( 52.39%) 0.0000 -0.0049 0.5001 -0.1218 0.0323 0.0031 -0.0893 -0.0559 0.2954 -0.0210 0.1649 -0.2526 0.1424 -0.0001 -0.0032 0.0058 -0.0032 -0.1009 -0.0064 -0.0080 -0.0051 0.0012 0.0003 0.2168 0.5895 0.1659 0.3025 91. (0.00017) RY*(10) C 2 s( 4.78%)p 6.51( 31.09%)d13.42( 64.14%) 0.0000 -0.0021 -0.0342 0.1863 -0.1091 0.0016 0.0180 0.4379 0.1254 -0.0046 -0.0187 -0.2854 -0.1442 0.0007 0.0146 -0.0115 0.0070 -0.0498 -0.7918 0.0231 0.0332 0.0190 0.0222 0.0303 -0.0578 -0.0606 0.0388 92. (0.00013) RY*(11) C 2 s( 2.96%)p17.67( 52.26%)d15.15( 44.78%) 0.0000 0.0034 -0.1039 0.0349 0.1324 0.0010 -0.1033 -0.6664 0.0485 0.0022 -0.0134 0.2360 0.0865 0.0010 0.0395 -0.0085 0.0227 -0.3447 -0.4346 0.0712 0.0430 0.0454 0.0535 -0.0989 -0.1398 0.1782 0.2593 93. (0.00010) RY*(12) C 2 s( 0.92%)p27.17( 24.97%)d80.65( 74.11%) 0.0000 0.0005 0.0024 0.0835 0.0469 0.0001 -0.0120 -0.0414 0.0001 -0.0016 0.0010 0.0560 -0.0136 -0.0122 -0.3014 0.3349 -0.2035 -0.0342 -0.0819 -0.4813 -0.2740 -0.2875 -0.5825 0.0442 -0.0279 0.0134 0.0408 94. (0.00008) RY*(13) C 2 s( 0.78%)p52.67( 41.18%)d74.23( 58.04%) 95. (0.00006) RY*(14) C 2 s( 52.64%)p 0.41( 21.69%)d 0.49( 25.66%) 96. (0.00003) RY*(15) C 2 s( 13.73%)p 1.61( 22.11%)d 4.68( 64.17%) 97. (0.00002) RY*(16) C 2 s( 10.89%)p 6.86( 74.67%)d 1.33( 14.44%) 98. (0.00003) RY*(17) C 2 s( 0.22%)p99.99( 32.06%)d99.99( 67.72%) 99. (0.00000) RY*(18) C 2 s( 91.20%)p 0.05( 4.47%)d 0.05( 4.33%) 100. (0.00001) RY*(19) C 2 s( 0.01%)p99.99( 37.34%)d99.99( 62.64%) 101. (0.00000) RY*(20) C 2 s( 0.01%)p 1.00( 97.86%)d 0.02( 2.14%) 102. (0.00000) RY*(21) C 2 s( 14.74%)p 0.08( 1.11%)d 5.71( 84.15%) 103. (0.00001) RY*(22) C 2 s( 7.29%)p12.37( 90.21%)d 0.34( 2.50%) 104. (0.00374) RY*( 1) O 3 s( 0.10%)p99.99( 98.32%)d16.32( 1.58%) -0.0000 -0.0006 0.0267 0.0161 0.0006 0.0141 -0.9896 -0.0388 0.0318 -0.0004 -0.0224 0.0191 0.0138 -0.0000 0.0055 0.0001 -0.0000 0.0442 0.1172 -0.0002 -0.0001 0.0000 -0.0006 0.0115 0.0015 -0.0051 0.0010 105. (0.00088) RY*( 2) O 3 s( 0.51%)p99.99( 95.92%)d 7.06( 3.58%) -0.0000 0.0001 0.0711 0.0029 0.0002 0.0002 -0.0037 0.0045 -0.0014 -0.0002 0.0254 0.0294 0.0139 -0.0123 -0.9643 -0.1641 -0.0213 -0.0052 0.0007 -0.1402 0.0258 -0.0306 0.1202 -0.0023 -0.0026 0.0039 -0.0025 106. (0.00084) RY*( 3) O 3 s( 67.95%)p 0.45( 30.85%)d 0.02( 1.19%) -0.0000 0.0017 0.8226 0.0531 0.0017 0.0036 0.0163 0.0833 -0.0233 -0.0025 0.3686 0.3613 0.1667 0.0011 0.0803 0.0107 0.0020 -0.0698 -0.0015 0.0108 -0.0018 0.0024 -0.0106 -0.0548 -0.0182 0.0507 -0.0305 107. (0.00031) RY*( 4) O 3 s( 17.52%)p 4.43( 77.61%)d 0.28( 4.87%) -0.0000 -0.0087 0.3284 0.2593 -0.0055 -0.0079 0.0277 0.1331 0.0094 -0.0167 -0.8566 0.0205 0.1518 0.0001 0.0042 0.0029 -0.0003 0.1678 -0.0791 -0.0003 0.0002 -0.0017 0.0002 -0.0779 0.0037 -0.0869 0.0264 108. (0.00015) RY*( 5) O 3 s( 0.61%)p99.99( 66.07%)d54.62( 33.32%) -0.0000 -0.0064 0.0627 -0.0457 0.0058 0.0198 0.0427 -0.7726 0.1270 -0.0209 -0.1793 0.1097 0.0281 0.0002 0.0044 -0.0089 0.0028 -0.4794 0.2012 -0.0061 0.0012 -0.0014 -0.0022 -0.2199 0.0036 -0.1202 0.0068 109. (0.00010) RY*( 6) O 3 s( 3.82%)p 9.96( 38.08%)d15.20( 58.10%) 0.0000 0.0108 0.0511 0.1884 -0.0049 -0.0345 0.0257 -0.5809 -0.0207 0.0338 0.0971 -0.0281 0.1722 0.0001 0.0021 0.0039 0.0009 0.5507 -0.2490 -0.0060 0.0013 -0.0008 0.0001 0.4564 0.0041 0.0856 0.0013 110. (0.00010) RY*( 7) O 3 s( 11.92%)p 2.02( 24.03%)d 5.37( 64.05%) 111. (0.00007) RY*( 8) O 3 s( 0.00%)p 1.00( 10.18%)d 8.83( 89.82%) 112. (0.00005) RY*( 9) O 3 s( 0.01%)p 1.00( 87.01%)d 0.15( 12.98%) 113. (0.00003) RY*(10) O 3 s( 7.57%)p 2.25( 17.03%)d 9.97( 75.41%) 114. (0.00000) RY*(11) O 3 s( 0.01%)p99.99( 98.90%)d91.52( 1.08%) 115. (0.00001) RY*(12) O 3 s( 12.19%)p 6.15( 74.90%)d 1.06( 12.92%) 116. (0.00001) RY*(13) O 3 s( 64.08%)p 0.03( 2.17%)d 0.53( 33.75%) 117. (0.00000) RY*(14) O 3 s( 0.03%)p60.07( 1.72%)d99.99( 98.25%) 118. (0.00000) RY*(15) O 3 s( 99.97%)p 0.00( 0.02%)d 0.00( 0.00%) 119. (0.00000) RY*(16) O 3 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 120. (0.00000) RY*(17) O 3 s( 0.00%)p 1.00( 0.93%)d99.99( 99.07%) 121. (0.00000) RY*(18) O 3 s( 0.00%)p 1.00( 5.89%)d15.99( 94.11%) 122. (0.00001) RY*(19) O 3 s( 13.26%)p 5.23( 69.39%)d 1.31( 17.36%) 123. (0.00000) RY*(20) O 3 s( 0.03%)p30.60( 0.84%)d99.99( 99.13%) 124. (0.00000) RY*(21) O 3 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 125. (0.00000) RY*(22) O 3 s( 0.46%)p 3.13( 1.45%)d99.99( 98.08%) 126. (0.00714) RY*( 1) C 4 s( 2.00%)p45.52( 91.15%)d 3.42( 6.84%) 0.0000 0.0030 0.1407 0.0137 0.0060 0.0208 -0.5872 0.0136 -0.0508 -0.0029 0.7506 -0.0009 0.0043 -0.0000 0.0004 0.0006 0.0002 -0.0196 0.1396 0.0003 0.0001 0.0005 -0.0006 0.0737 -0.1582 0.1257 -0.0479 127. (0.00515) RY*( 2) C 4 s( 0.54%)p99.99( 93.58%)d10.85( 5.88%) 0.0000 0.0011 -0.0497 0.0540 0.0057 0.0021 -0.7602 0.0193 0.0153 -0.0241 -0.5949 -0.0153 0.0505 0.0000 0.0018 -0.0006 -0.0002 -0.0993 0.1684 0.0004 -0.0004 -0.0003 -0.0002 -0.1273 0.0651 0.0011 -0.0132 128. (0.00115) RY*( 3) C 4 s( 51.09%)p 0.18( 9.22%)d 0.78( 39.69%) -0.0000 0.0057 0.7140 -0.0298 -0.0106 -0.0110 0.0016 -0.0817 0.0807 0.0075 -0.2306 0.0787 0.1396 0.0000 -0.0055 -0.0021 -0.0007 0.2461 0.0088 -0.0036 0.0020 0.0004 0.0004 0.5358 -0.1967 0.1009 0.0162 129. (0.00095) RY*( 4) C 4 s( 0.00%)p 1.00( 85.96%)d 0.16( 14.04%) 0.0000 0.0001 0.0009 0.0043 0.0006 0.0001 -0.0013 -0.0024 -0.0000 -0.0001 0.0013 -0.0016 -0.0034 0.0022 -0.8965 -0.2024 -0.1220 0.0017 -0.0012 -0.2841 0.2352 -0.0004 0.0647 -0.0121 0.0051 0.0036 -0.0026 130. (0.00087) RY*( 5) C 4 s( 16.83%)p 0.43( 7.16%)d 4.52( 76.01%) 0.0000 0.0125 0.3967 0.1036 0.0036 0.0022 -0.0276 -0.1509 0.1036 -0.0016 0.0427 0.1127 -0.1507 0.0000 0.0106 0.0030 0.0013 0.4167 -0.1881 0.0056 -0.0034 -0.0016 -0.0010 -0.6330 0.3059 0.2126 -0.1076 131. (0.00069) RY*( 6) C 4 s( 18.41%)p 0.94( 17.32%)d 3.49( 64.27%) -0.0000 -0.0025 0.4289 -0.0136 0.0018 -0.0065 0.1587 0.0861 -0.1719 0.0143 0.0100 0.1982 -0.2673 -0.0000 0.0008 0.0006 0.0008 -0.5950 0.4535 0.0007 -0.0009 0.0017 -0.0007 -0.1237 0.2481 -0.0540 0.0562 132. (0.00044) RY*( 7) C 4 s( 0.00%)p 1.00( 2.33%)d41.91( 97.67%) 0.0000 -0.0000 0.0000 0.0028 0.0008 0.0000 -0.0002 0.0027 0.0005 -0.0000 0.0003 0.0024 0.0003 -0.0079 0.0617 -0.1393 -0.0040 0.0022 0.0008 0.2694 0.2452 0.5864 0.7072 -0.0003 0.0000 -0.0030 -0.0014 133. (0.00028) RY*( 8) C 4 s( 4.15%)p14.73( 61.05%)d 8.39( 34.80%) -0.0000 -0.0104 0.1962 0.0521 -0.0114 -0.0065 0.0415 -0.4396 0.3099 -0.0102 0.0126 -0.5647 0.0171 0.0000 0.0017 -0.0009 -0.0002 -0.2182 0.0542 0.0032 0.0009 -0.0019 0.0022 -0.2649 -0.3598 -0.3084 0.0526 134. (0.00026) RY*( 9) C 4 s( 0.00%)p 1.00( 11.21%)d 7.92( 88.78%) -0.0000 0.0000 -0.0006 0.0042 0.0009 0.0000 -0.0001 0.0005 -0.0011 0.0000 -0.0005 0.0028 -0.0012 0.0019 -0.1643 0.2917 -0.0074 0.0001 0.0009 0.6846 0.4307 -0.4797 0.0594 0.0042 0.0006 -0.0014 -0.0015 135. (0.00015) RY*(10) C 4 s( 3.21%)p 4.75( 15.25%)d25.40( 81.54%) -0.0000 -0.0219 0.0249 0.1570 -0.0797 0.0137 -0.0905 0.1709 0.1037 -0.0002 0.0708 0.1660 -0.2675 -0.0001 -0.0021 0.0033 0.0006 0.3620 0.1179 -0.0052 -0.0017 -0.0010 -0.0018 0.0698 0.0896 -0.7927 0.1708 136. (0.00008) RY*(11) C 4 s( 4.65%)p 3.23( 15.02%)d17.28( 80.33%) 137. (0.00008) RY*(12) C 4 s( 14.92%)p 4.69( 70.03%)d 1.01( 15.05%) 138. (0.00006) RY*(13) C 4 s( 38.20%)p 1.11( 42.48%)d 0.51( 19.32%) 139. (0.00005) RY*(14) C 4 s( 0.01%)p 1.00( 34.61%)d 1.89( 65.39%) 140. (0.00003) RY*(15) C 4 s( 26.94%)p 2.16( 58.15%)d 0.55( 14.92%) 141. (0.00004) RY*(16) C 4 s( 10.70%)p 3.30( 35.28%)d 5.05( 54.02%) 142. (0.00002) RY*(17) C 4 s( 1.14%)p71.60( 81.59%)d15.16( 17.27%) 143. (0.00000) RY*(18) C 4 s( 0.00%)p 1.00( 36.91%)d 1.71( 63.09%) 144. (0.00000) RY*(19) C 4 s( 0.00%)p 1.00( 96.72%)d 0.03( 3.28%) 145. (0.00000) RY*(20) C 4 s( 0.00%)p 1.00( 32.34%)d 2.09( 67.66%) 146. (0.00000) RY*(21) C 4 s( 97.22%)p 0.01( 0.83%)d 0.02( 1.95%) 147. (0.00000) RY*(22) C 4 s( 10.07%)p 0.19( 1.95%)d 8.74( 87.98%) 148. (0.00687) RY*( 1) C 5 s( 0.22%)p99.99( 93.05%)d29.98( 6.73%) 0.0000 -0.0186 0.0387 0.0174 0.0098 -0.0009 -0.2182 -0.0315 0.0118 -0.0264 0.9381 -0.0223 0.0231 0.0000 -0.0003 0.0003 -0.0000 0.0028 0.0156 0.0001 -0.0005 0.0000 0.0002 -0.0453 0.2543 0.0179 0.0014 149. (0.00306) RY*( 2) C 5 s( 1.03%)p91.77( 94.40%)d 4.44( 4.57%) -0.0000 -0.0102 0.0979 0.0018 0.0246 0.0324 0.9395 -0.1265 -0.0881 -0.0062 0.1730 -0.0802 0.0142 -0.0000 -0.0014 0.0001 0.0001 -0.0167 0.0958 0.0008 -0.0004 0.0001 -0.0002 -0.1011 0.0995 0.1099 -0.0637 150. (0.00105) RY*( 3) C 5 s( 65.72%)p 0.04( 2.33%)d 0.49( 31.95%) -0.0000 0.0084 0.8093 -0.0256 0.0396 -0.0120 -0.0131 -0.0389 0.0275 0.0167 0.0660 0.0761 -0.1013 -0.0000 0.0022 0.0007 0.0003 0.1690 -0.0858 -0.0005 0.0003 -0.0007 0.0002 0.4397 -0.2878 0.0598 -0.0619 151. (0.00084) RY*( 4) C 5 s( 0.00%)p 1.00( 76.26%)d 0.31( 23.74%) 0.0000 0.0000 0.0015 -0.0003 0.0001 0.0000 -0.0010 0.0011 -0.0003 0.0000 -0.0000 -0.0003 -0.0001 0.0086 -0.8338 -0.2518 -0.0625 0.0008 -0.0005 0.0787 0.1522 0.4261 -0.1629 0.0018 -0.0008 -0.0003 -0.0004 152. (0.00058) RY*( 5) C 5 s( 5.68%)p 8.00( 45.48%)d 8.59( 48.83%) 0.0000 0.0010 0.2084 0.1158 0.0003 -0.0105 -0.1076 -0.4616 0.4673 0.0092 -0.1017 0.0068 -0.0335 0.0000 -0.0010 0.0005 -0.0011 -0.3864 0.5589 -0.0001 -0.0011 0.0009 -0.0011 -0.1079 0.1209 -0.0147 -0.0152 153. (0.00036) RY*( 6) C 5 s( 0.00%)p 1.00( 1.46%)d67.42( 98.54%) -0.0000 0.0000 0.0003 0.0026 0.0003 0.0000 0.0002 0.0009 -0.0011 0.0000 -0.0000 0.0001 -0.0002 -0.0099 -0.0331 -0.0564 -0.1012 -0.0002 -0.0011 -0.7363 -0.6244 0.2073 -0.1023 -0.0011 -0.0009 0.0025 0.0017 154. (0.00031) RY*( 7) C 5 s( 16.23%)p 0.35( 5.72%)d 4.81( 78.04%) -0.0000 0.0110 0.3936 -0.0809 0.0263 -0.0184 -0.1292 -0.0256 -0.0093 0.0217 -0.1948 -0.0204 0.0254 0.0000 -0.0007 0.0004 -0.0001 0.3634 -0.1621 0.0017 -0.0010 0.0001 0.0003 -0.6276 0.4289 0.1984 -0.0707 155. (0.00019) RY*( 8) C 5 s( 2.16%)p31.86( 68.94%)d13.35( 28.90%) -0.0000 0.0075 0.0966 0.0794 0.0771 0.0172 0.0116 0.5411 0.3713 0.0048 0.0004 -0.5063 0.0427 -0.0000 0.0051 -0.0061 0.0001 -0.3679 -0.1572 0.0022 0.0009 0.0035 -0.0027 -0.0303 -0.0237 0.3010 -0.1919 156. (0.00013) RY*( 9) C 5 s( 27.00%)p 1.61( 43.39%)d 1.10( 29.61%) 0.0000 -0.0176 0.0463 0.5145 -0.0534 -0.0068 -0.0193 -0.1308 -0.1525 -0.0102 -0.0839 -0.5779 -0.2275 0.0001 0.0098 -0.0123 0.0029 0.1703 -0.0468 -0.0014 0.0053 0.0073 -0.0067 0.1713 0.2709 -0.3998 0.0472 157. (0.00012) RY*(10) C 5 s( 0.00%)p 1.00( 67.82%)d 0.47( 32.17%) 0.0000 -0.0004 0.0017 0.0051 -0.0012 0.0000 -0.0004 0.0020 0.0016 -0.0002 -0.0019 -0.0185 -0.0045 -0.0020 -0.4917 0.6464 -0.1353 0.0001 -0.0029 0.0040 -0.2035 -0.3919 0.3558 0.0040 0.0044 -0.0081 0.0005 158. (0.00005) RY*(11) C 5 s( 6.25%)p 9.35( 58.44%)d 5.65( 35.31%) 159. (0.00006) RY*(12) C 5 s( 38.24%)p 0.41( 15.71%)d 1.20( 46.05%) 160. (0.00003) RY*(13) C 5 s( 6.39%)p 2.10( 13.41%)d12.54( 80.20%) 161. (0.00000) RY*(14) C 5 s( 86.54%)p 0.12( 10.43%)d 0.03( 3.03%) 162. (0.00000) RY*(15) C 5 s( 3.33%)p17.63( 58.65%)d11.43( 38.02%) 163. (0.00001) RY*(16) C 5 s( 0.00%)p 1.00( 1.39%)d71.01( 98.61%) 164. (0.00000) RY*(17) C 5 s( 0.00%)p 1.00( 44.92%)d 1.23( 55.08%) 165. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 9.53%)d 9.49( 90.47%) 166. (0.00000) RY*(19) C 5 s( 0.00%)p 1.00( 98.66%)d 0.01( 1.34%) 167. (0.00001) RY*(20) C 5 s( 29.44%)p 0.42( 12.48%)d 1.97( 58.08%) 168. (0.00001) RY*(21) C 5 s( 9.22%)p 8.28( 76.34%)d 1.57( 14.44%) 169. (0.00000) RY*(22) C 5 s( 2.64%)p 0.52( 1.37%)d36.42( 96.00%) 170. (0.00635) RY*( 1) C 6 s( 0.16%)p99.99( 88.94%)d68.82( 10.90%) 0.0000 -0.0212 0.0305 -0.0141 0.0020 -0.0278 0.8065 0.0731 0.0374 -0.0163 0.4802 0.0237 0.0079 0.0001 -0.0019 -0.0002 -0.0001 0.0967 -0.2780 0.0000 0.0004 -0.0001 0.0004 0.0345 -0.1335 0.0535 -0.0222 171. (0.00216) RY*( 2) C 6 s( 0.03%)p99.99( 99.79%)d 6.31( 0.18%) 0.0000 -0.0001 0.0029 -0.0072 0.0151 -0.0242 -0.4894 -0.0470 0.1284 0.0413 0.8299 0.0842 -0.2039 0.0000 0.0002 -0.0000 -0.0000 -0.0019 0.0010 -0.0000 -0.0000 -0.0000 0.0000 -0.0288 0.0245 -0.0164 0.0104 172. (0.00080) RY*( 3) C 6 s( 0.00%)p 1.00( 78.64%)d 0.27( 21.36%) 0.0000 0.0000 0.0035 0.0018 0.0005 0.0001 -0.0010 -0.0008 -0.0005 0.0000 -0.0007 0.0012 -0.0008 0.0155 -0.8563 0.1959 -0.1203 -0.0007 0.0007 0.2992 -0.1839 0.3004 -0.0072 -0.0006 0.0002 -0.0009 0.0001 173. (0.00073) RY*( 4) C 6 s( 49.84%)p 0.23( 11.36%)d 0.78( 38.80%) -0.0000 0.0078 0.7042 -0.0438 0.0213 0.0094 0.1128 0.0821 -0.0570 0.0095 0.0338 -0.2304 -0.1911 -0.0001 0.0028 -0.0004 0.0007 -0.3197 0.1517 0.0003 -0.0004 -0.0008 -0.0002 -0.3102 0.3777 0.1193 -0.0983 174. (0.00057) RY*( 5) C 6 s( 5.57%)p 7.73( 43.04%)d 9.22( 51.39%) -0.0000 0.0063 0.2347 -0.0068 -0.0230 0.0052 0.0634 -0.3218 -0.2135 -0.0013 0.0710 0.4836 0.1959 -0.0000 0.0018 0.0000 0.0006 -0.3283 0.4113 0.0001 0.0006 -0.0001 -0.0014 0.1244 -0.4399 0.1340 -0.0996 175. (0.00034) RY*( 6) C 6 s( 0.00%)p 1.00( 0.78%)d99.99( 99.22%) -0.0000 -0.0000 0.0002 0.0008 0.0002 -0.0000 -0.0002 -0.0000 0.0004 -0.0000 -0.0002 0.0001 -0.0002 -0.0092 -0.0639 -0.0505 0.0325 -0.0002 -0.0014 0.5573 0.2231 -0.5676 -0.5566 0.0016 0.0008 -0.0015 0.0003 176. (0.00018) RY*( 7) C 6 s( 51.15%)p 0.33( 16.89%)d 0.62( 31.97%) -0.0000 -0.0028 0.4361 0.5657 -0.0358 0.0085 -0.1781 0.1368 -0.3132 0.0083 -0.0624 0.1111 -0.0628 -0.0000 0.0019 -0.0003 0.0010 0.2067 -0.4337 -0.0016 0.0006 -0.0005 0.0012 0.1214 -0.2332 -0.1402 0.0062 177. (0.00011) RY*( 8) C 6 s( 24.40%)p 0.14( 3.41%)d 2.96( 72.19%) 0.0000 -0.0187 -0.2622 0.4167 0.0349 -0.0233 0.0961 0.0795 0.1203 -0.0189 0.0228 0.0481 0.0196 0.0001 0.0006 0.0007 -0.0001 -0.5775 -0.0121 -0.0007 0.0004 -0.0001 0.0005 -0.3647 -0.0484 -0.4830 0.1400 178. (0.00006) RY*( 9) C 6 s( 23.98%)p 1.01( 24.19%)d 2.16( 51.82%) 179. (0.00004) RY*(10) C 6 s( 4.02%)p14.29( 57.41%)d 9.60( 38.57%) 180. (0.00002) RY*(11) C 6 s( 4.83%)p 9.30( 44.90%)d10.41( 50.27%) 181. (0.00002) RY*(12) C 6 s( 3.45%)p16.38( 56.58%)d11.57( 39.97%) 182. (0.00000) RY*(13) C 6 s( 8.33%)p 9.33( 77.73%)d 1.67( 13.94%) 183. (0.00001) RY*(14) C 6 s( 2.87%)p15.84( 45.42%)d18.04( 51.71%) 184. (0.00000) RY*(15) C 6 s( 0.22%)p87.15( 19.51%)d99.99( 80.26%) 185. (0.00001) RY*(16) C 6 s( 0.64%)p54.94( 35.42%)d99.16( 63.94%) 186. (0.00000) RY*(17) C 6 s( 97.11%)p 0.02( 1.98%)d 0.01( 0.92%) 187. (0.00000) RY*(18) C 6 s( 0.50%)p62.98( 31.44%)d99.99( 68.06%) 188. (0.00001) RY*(19) C 6 s( 20.41%)p 0.78( 15.94%)d 3.12( 63.66%) 189. (0.00000) RY*(20) C 6 s( 0.16%)p99.99( 73.65%)d99.99( 26.19%) 190. (0.00000) RY*(21) C 6 s( 0.28%)p99.99( 67.44%)d99.99( 32.29%) 191. (0.00000) RY*(22) C 6 s( 2.18%)p 2.63( 5.72%)d42.31( 92.10%) 192. (0.00651) RY*( 1) C 7 s( 1.38%)p65.42( 90.27%)d 6.05( 8.35%) 0.0000 -0.0207 0.1125 -0.0216 0.0154 -0.0271 0.8294 -0.0621 0.0329 0.0158 -0.4551 0.0379 -0.0178 0.0000 -0.0011 0.0001 -0.0000 -0.0411 0.2358 0.0001 0.0000 0.0001 -0.0006 0.0282 -0.1503 0.0477 -0.0231 193. (0.00217) RY*( 2) C 7 s( 0.04%)p99.99( 99.38%)d16.69( 0.59%) -0.0000 0.0002 0.0156 0.0098 0.0034 -0.0231 -0.4633 0.0386 0.1168 -0.0422 -0.8435 0.0669 0.2140 0.0001 0.0013 -0.0001 -0.0004 -0.0236 0.0226 0.0002 -0.0001 0.0000 0.0000 -0.0540 0.0429 0.0029 -0.0041 194. (0.00089) RY*( 3) C 7 s( 45.68%)p 0.05( 2.15%)d 1.14( 52.17%) -0.0000 0.0080 0.6724 -0.0629 0.0247 0.0105 0.0729 0.0737 -0.0871 -0.0046 -0.0224 -0.0294 0.0412 -0.0000 0.0020 0.0002 0.0004 0.4994 -0.3588 -0.0009 -0.0003 -0.0012 -0.0000 -0.2989 0.2019 0.0765 -0.0869 195. (0.00083) RY*( 4) C 7 s( 0.00%)p 1.00( 78.27%)d 0.28( 21.73%) 0.0000 0.0000 0.0019 0.0005 0.0001 0.0001 -0.0012 -0.0004 -0.0003 -0.0000 -0.0005 -0.0016 0.0006 0.0110 -0.8609 -0.1694 -0.1129 0.0009 -0.0002 0.4081 -0.1293 -0.1394 0.1207 -0.0003 0.0009 -0.0008 0.0000 196. (0.00068) RY*( 5) C 7 s( 0.00%)p 1.00( 50.91%)d 0.96( 49.09%) -0.0000 0.0000 0.0014 0.0017 0.0013 0.0020 -0.0362 0.3216 -0.1101 0.0027 -0.0454 0.5886 -0.2089 0.0000 -0.0015 -0.0013 0.0002 0.1460 -0.3196 -0.0001 0.0008 -0.0007 0.0001 0.2892 -0.5327 -0.0000 0.0023 197. (0.00038) RY*( 6) C 7 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 0.0000 -0.0000 -0.0002 0.0014 0.0005 0.0000 -0.0002 -0.0000 0.0002 0.0000 0.0001 0.0001 0.0001 0.0078 -0.0541 0.0065 -0.0097 -0.0020 -0.0004 -0.3028 -0.3424 -0.7033 -0.5415 -0.0002 0.0001 0.0015 0.0020 198. (0.00016) RY*( 7) C 7 s( 54.33%)p 0.32( 17.30%)d 0.52( 28.37%) -0.0000 -0.0038 0.5118 0.5293 -0.0344 0.0116 -0.1635 -0.1991 -0.2567 -0.0051 0.1019 0.1062 0.1373 -0.0000 0.0007 0.0004 0.0004 -0.1599 0.3997 -0.0005 0.0007 0.0009 -0.0003 0.0563 -0.2512 -0.1783 0.0195 199. (0.00012) RY*( 8) C 7 s( 36.11%)p 0.08( 2.73%)d 1.69( 61.16%) 0.0000 -0.0199 -0.4017 0.4415 0.0670 -0.0283 0.0846 -0.0929 0.0447 0.0147 -0.0553 0.0458 -0.0577 0.0000 -0.0002 0.0004 -0.0001 0.5229 -0.0004 -0.0013 0.0009 -0.0014 0.0007 -0.3135 -0.0188 -0.4720 0.1297 200. (0.00006) RY*( 9) C 7 s( 0.12%)p99.99( 76.32%)d99.99( 23.56%) 201. (0.00004) RY*(10) C 7 s( 17.61%)p 3.01( 52.92%)d 1.67( 29.47%) 202. (0.00002) RY*(11) C 7 s( 10.75%)p 1.94( 20.88%)d 6.36( 68.37%) 203. (0.00001) RY*(12) C 7 s( 21.51%)p 0.54( 11.72%)d 3.10( 66.77%) 204. (0.00002) RY*(13) C 7 s( 17.03%)p 2.19( 37.28%)d 2.68( 45.68%) 205. (0.00000) RY*(14) C 7 s( 71.17%)p 0.22( 15.50%)d 0.19( 13.33%) 206. (0.00000) RY*(15) C 7 s( 0.00%)p 1.00( 18.71%)d 4.34( 81.29%) 207. (0.00000) RY*(16) C 7 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 208. (0.00000) RY*(17) C 7 s( 0.00%)p 1.00( 99.47%)d 0.01( 0.53%) 209. (0.00000) RY*(18) C 7 s( 0.00%)p 1.00( 3.28%)d29.47( 96.72%) 210. (0.00000) RY*(19) C 7 s( 11.68%)p 3.79( 44.27%)d 3.77( 44.05%) 211. (0.00000) RY*(20) C 7 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 212. (0.00000) RY*(21) C 7 s( 6.71%)p10.56( 70.86%)d 3.35( 22.44%) 213. (0.00000) RY*(22) C 7 s( 6.01%)p 1.27( 7.65%)d14.37( 86.34%) 214. (0.00665) RY*( 1) C 8 s( 0.20%)p99.99( 89.87%)d48.84( 9.92%) 0.0000 -0.0214 0.0375 -0.0117 0.0055 -0.0037 -0.0241 0.0209 0.0202 0.0327 -0.9442 -0.0598 -0.0341 -0.0000 0.0007 -0.0000 -0.0001 0.0127 -0.0012 0.0003 -0.0006 -0.0000 0.0002 -0.1014 0.2942 0.0447 -0.0160 215. (0.00217) RY*( 2) C 8 s( 0.25%)p99.99( 99.56%)d 0.78( 0.19%) -0.0000 -0.0006 0.0473 -0.0123 -0.0079 0.0481 0.9620 0.1240 -0.2285 0.0001 -0.0176 -0.0015 -0.0053 -0.0001 -0.0016 -0.0006 0.0003 -0.0258 0.0115 0.0002 0.0001 0.0001 -0.0001 -0.0078 0.0165 0.0252 -0.0125 216. (0.00092) RY*( 3) C 8 s( 0.00%)p 1.00( 80.71%)d 0.24( 19.29%) -0.0000 0.0000 0.0011 -0.0000 0.0001 0.0000 -0.0014 0.0017 0.0005 -0.0000 -0.0007 0.0003 0.0001 0.0123 -0.8732 0.1758 -0.1164 -0.0006 -0.0004 -0.0485 -0.0168 -0.4098 0.1496 0.0005 -0.0004 0.0009 -0.0003 217. (0.00075) RY*( 4) C 8 s( 57.37%)p 0.10( 5.47%)d 0.65( 37.16%) -0.0000 0.0088 0.7543 -0.0663 0.0175 -0.0028 -0.0246 0.0911 0.0758 -0.0146 -0.1115 0.0252 0.1635 -0.0000 0.0010 -0.0010 -0.0004 0.0750 -0.1222 -0.0002 0.0014 0.0013 -0.0007 0.4774 -0.3092 0.1340 -0.0984 218. (0.00057) RY*( 5) C 8 s( 0.79%)p55.59( 44.00%)d69.76( 55.21%) -0.0000 -0.0031 -0.0607 0.0620 0.0193 -0.0042 0.0187 0.5824 0.3068 0.0000 0.0753 -0.0162 -0.0202 -0.0000 0.0009 -0.0009 -0.0002 0.3275 -0.6346 0.0003 0.0010 0.0001 0.0011 -0.1229 0.1395 -0.0744 0.0456 219. (0.00035) RY*( 6) C 8 s( 0.00%)p 1.00( 1.80%)d54.64( 98.20%) -0.0000 0.0001 0.0015 0.0024 -0.0000 0.0000 0.0004 0.0001 0.0002 -0.0001 0.0005 0.0005 0.0009 -0.0076 0.1000 0.0888 -0.0057 0.0001 -0.0012 -0.7046 -0.6944 -0.0555 0.0170 -0.0019 -0.0005 0.0044 0.0009 220. (0.00018) RY*( 7) C 8 s( 52.49%)p 0.27( 14.32%)d 0.63( 33.19%) -0.0000 -0.0015 0.4457 0.5704 -0.0311 -0.0018 -0.0498 0.0026 -0.1230 -0.0137 0.1805 -0.1510 0.2646 -0.0000 -0.0001 -0.0013 -0.0006 -0.0399 0.1202 0.0021 0.0004 -0.0007 -0.0000 -0.2727 0.4766 -0.1186 -0.0163 221. (0.00011) RY*( 8) C 8 s( 17.97%)p 0.27( 4.83%)d 4.30( 77.20%) 0.0000 -0.0229 -0.2133 0.3645 0.0290 0.0024 0.0487 -0.0404 0.0340 0.0298 -0.0823 -0.1583 -0.1019 -0.0001 0.0038 0.0040 0.0034 0.0401 0.0213 0.0018 -0.0048 -0.0072 0.0050 0.6433 0.0484 -0.5676 0.1774 222. (0.00006) RY*( 9) C 8 s( 0.00%)p 1.00( 27.34%)d 2.66( 72.66%) 223. (0.00006) RY*(10) C 8 s( 35.08%)p 0.54( 19.05%)d 1.31( 45.87%) 224. (0.00004) RY*(11) C 8 s( 0.32%)p99.99( 63.89%)d99.99( 35.78%) 225. (0.00001) RY*(12) C 8 s( 19.49%)p 0.53( 10.40%)d 3.60( 70.12%) 226. (0.00002) RY*(13) C 8 s( 7.78%)p 4.96( 38.56%)d 6.90( 53.66%) 227. (0.00001) RY*(14) C 8 s( 1.34%)p36.56( 49.07%)d36.94( 49.59%) 228. (0.00002) RY*(15) C 8 s( 11.69%)p 5.96( 69.70%)d 1.59( 18.60%) 229. (0.00000) RY*(16) C 8 s( 0.00%)p 1.00( 81.06%)d 0.23( 18.93%) 230. (0.00000) RY*(17) C 8 s( 0.00%)p 1.00( 24.03%)d 3.16( 75.96%) 231. (0.00000) RY*(18) C 8 s( 0.00%)p 1.00( 3.39%)d28.46( 96.61%) 232. (0.00000) RY*(19) C 8 s( 7.22%)p10.72( 77.38%)d 2.13( 15.40%) 233. (0.00000) RY*(20) C 8 s( 85.28%)p 0.06( 5.01%)d 0.11( 9.71%) 234. (0.00000) RY*(21) C 8 s( 0.00%)p 1.00( 81.69%)d 0.22( 18.31%) 235. (0.00000) RY*(22) C 8 s( 2.84%)p 3.19( 9.04%)d31.08( 88.12%) 236. (0.00588) RY*( 1) C 9 s( 0.71%)p99.99( 90.82%)d11.87( 8.47%) 0.0000 -0.0190 0.0767 0.0235 0.0184 0.0239 -0.8043 0.0284 -0.0223 0.0084 -0.4989 0.1008 -0.0188 -0.0000 0.0006 -0.0013 -0.0000 0.0492 -0.2351 -0.0006 0.0008 -0.0002 0.0003 0.0426 -0.1536 0.0384 -0.0118 237. (0.00180) RY*( 2) C 9 s( 3.64%)p25.82( 94.00%)d 0.65( 2.36%) 0.0000 0.0109 0.1857 0.0423 0.0033 -0.0209 -0.5129 0.0628 0.1178 0.0270 0.7856 -0.1143 -0.1661 0.0001 -0.0057 -0.0024 -0.0007 -0.1276 0.0414 -0.0027 0.0014 -0.0007 -0.0000 -0.0001 0.0525 -0.0490 0.0218 238. (0.00120) RY*( 3) C 9 s( 0.03%)p99.99( 82.06%)d99.99( 17.92%) -0.0000 -0.0001 0.0160 -0.0042 -0.0002 -0.0004 -0.0019 -0.0096 0.0057 0.0001 0.0022 -0.0050 0.0001 -0.0104 0.8553 0.2870 0.0797 -0.0022 0.0006 0.3414 -0.1797 0.1734 0.0128 0.0001 -0.0010 -0.0081 0.0048 239. (0.00089) RY*( 4) C 9 s( 36.76%)p 0.28( 10.21%)d 1.44( 53.03%) -0.0000 0.0029 0.6039 -0.0366 0.0404 -0.0053 -0.0098 -0.0558 0.0434 -0.0057 -0.2295 -0.1024 0.1834 0.0001 -0.0097 -0.0013 -0.0015 -0.4262 0.2724 -0.0042 0.0019 -0.0029 -0.0001 -0.4056 0.3295 0.0134 -0.0337 240. (0.00053) RY*( 5) C 9 s( 14.76%)p 2.93( 43.26%)d 2.84( 41.98%) -0.0000 -0.0012 0.3834 0.0249 0.0037 -0.0144 0.1239 -0.3747 0.2409 -0.0002 -0.0171 0.3858 -0.2636 -0.0000 -0.0067 -0.0008 -0.0008 -0.1300 0.2158 -0.0049 0.0052 -0.0075 -0.0020 0.3012 -0.5139 -0.0339 -0.0168 241. (0.00042) RY*( 6) C 9 s( 0.00%)p 1.00( 2.42%)d40.27( 97.58%) -0.0000 0.0001 0.0005 0.0018 0.0004 -0.0000 0.0007 0.0033 0.0008 -0.0000 -0.0006 0.0048 -0.0022 0.0081 -0.0547 0.0827 -0.1195 -0.0023 0.0045 -0.4278 -0.3125 0.6707 0.4952 0.0003 -0.0042 0.0037 -0.0021 242. (0.00029) RY*( 7) C 9 s( 17.22%)p 1.53( 26.42%)d 3.27( 56.37%) 0.0000 0.0137 -0.2539 0.3258 0.0370 0.0061 -0.0060 0.4488 0.1003 -0.0024 -0.0454 0.1648 -0.1524 0.0004 0.0024 -0.0118 0.0041 -0.3466 0.2731 0.0325 -0.0117 0.0161 -0.0143 -0.0146 -0.0811 0.5033 -0.3275 243. (0.00016) RY*( 8) C 9 s( 26.84%)p 0.85( 22.94%)d 1.87( 50.23%) 0.0000 -0.0201 -0.1960 0.4760 -0.0541 0.0120 0.0070 0.0296 0.0269 0.0182 0.0609 0.4337 0.1882 0.0002 -0.0012 -0.0053 0.0001 -0.2335 -0.1475 0.0081 -0.0022 0.0073 -0.0042 -0.3547 -0.0860 -0.5178 0.1566 244. (0.00014) RY*( 9) C 9 s( 15.31%)p 2.00( 30.67%)d 3.53( 54.03%) -0.0000 0.0184 0.3058 0.2404 -0.0375 -0.0255 0.0411 -0.0609 0.0467 0.0078 0.1950 0.2089 0.4655 0.0002 -0.0030 -0.0019 -0.0008 0.4904 -0.1824 0.0086 -0.0038 0.0056 -0.0043 -0.2055 -0.1113 0.3923 -0.2405 245. (0.00010) RY*(10) C 9 s( 0.07%)p99.99( 46.90%)d99.99( 53.03%) 0.0000 0.0007 -0.0163 0.0196 0.0031 0.0003 -0.0009 -0.0106 0.0132 0.0003 0.0004 -0.0084 0.0042 -0.0028 0.4723 -0.4758 0.1386 -0.0088 0.0023 -0.5135 0.3504 -0.2513 0.2829 -0.0129 -0.0057 0.0165 -0.0116 246. (0.00006) RY*(11) C 9 s( 13.63%)p 3.46( 47.19%)d 2.87( 39.18%) 247. (0.00005) RY*(12) C 9 s( 1.45%)p39.45( 57.03%)d28.72( 41.53%) 248. (0.00004) RY*(13) C 9 s( 8.41%)p 2.68( 22.55%)d 8.21( 69.04%) 249. (0.00003) RY*(14) C 9 s( 47.04%)p 0.40( 18.68%)d 0.73( 34.27%) 250. (0.00003) RY*(15) C 9 s( 2.05%)p44.68( 91.73%)d 3.03( 6.22%) 251. (0.00001) RY*(16) C 9 s( 15.41%)p 2.92( 45.06%)d 2.56( 39.52%) 252. (0.00001) RY*(17) C 9 s( 11.70%)p 3.89( 45.52%)d 3.65( 42.77%) 253. (0.00000) RY*(18) C 9 s( 0.01%)p99.99( 96.80%)d99.99( 3.19%) 254. (0.00000) RY*(19) C 9 s( 0.01%)p 1.00( 4.48%)d21.31( 95.51%) 255. (0.00000) RY*(20) C 9 s( 0.01%)p 1.00( 10.98%)d 8.11( 89.01%) 256. (0.00000) RY*(21) C 9 s( 84.75%)p 0.11( 9.69%)d 0.07( 5.56%) 257. (0.00000) RY*(22) C 9 s( 0.33%)p 2.28( 0.75%)d99.99( 98.92%) 258. (0.00077) RY*( 1) H 10 s( 99.08%)p 0.01( 0.92%) -0.0015 0.9954 -0.0001 -0.0699 0.0656 -0.0000 259. (0.00019) RY*( 2) H 10 s( 0.11%)p99.99( 99.89%) 0.0001 0.0003 0.0339 0.0056 0.0016 0.9994 260. (0.00016) RY*( 3) H 10 s( 93.23%)p 0.07( 6.77%) 0.0047 0.0027 0.9655 0.1950 0.1688 -0.0341 261. (0.00006) RY*( 4) H 10 s( 2.89%)p33.65( 97.11%) 262. (0.00004) RY*( 5) H 10 s( 4.73%)p20.13( 95.27%) 263. (0.00055) RY*( 1) H 11 s( 98.75%)p 0.01( 1.25%) -0.0028 0.9937 -0.0067 0.0350 -0.1060 0.0003 264. (0.00020) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.0022 -0.0012 -0.0004 -1.0000 265. (0.00015) RY*( 3) H 11 s( 92.75%)p 0.08( 7.25%) 0.0046 0.0345 0.9624 0.0192 0.2685 0.0020 266. (0.00005) RY*( 4) H 11 s( 0.18%)p99.99( 99.82%) 267. (0.00004) RY*( 5) H 11 s( 8.36%)p10.97( 91.64%) 268. (0.00045) RY*( 1) H 12 s( 97.52%)p 0.03( 2.48%) 0.0036 0.9874 0.0137 -0.1368 0.0782 0.0001 269. (0.00020) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0002 -0.0018 -0.0006 -1.0000 270. (0.00015) RY*( 3) H 12 s( 94.29%)p 0.06( 5.71%) 0.0040 -0.0516 0.9697 -0.2096 0.1145 0.0005 271. (0.00005) RY*( 4) H 12 s( 1.81%)p54.38( 98.19%) 272. (0.00004) RY*( 5) H 12 s( 6.43%)p14.56( 93.57%) 273. (0.00054) RY*( 1) H 13 s( 98.78%)p 0.01( 1.22%) -0.0029 0.9939 -0.0071 0.1067 0.0280 -0.0005 274. (0.00020) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) -0.0000 0.0003 0.0004 0.0018 0.0008 1.0000 275. (0.00016) RY*( 3) H 13 s( 92.64%)p 0.08( 7.36%) 0.0046 0.0347 0.9619 -0.2152 -0.1652 0.0002 276. (0.00005) RY*( 4) H 13 s( 2.66%)p36.66( 97.34%) 277. (0.00004) RY*( 5) H 13 s( 5.96%)p15.77( 94.04%) 278. (0.00117) RY*( 1) H 14 s( 97.29%)p 0.03( 2.71%) -0.0025 0.9864 0.0003 -0.1646 -0.0050 0.0001 279. (0.00019) RY*( 2) H 14 s( 86.90%)p 0.15( 13.10%) 0.0071 -0.0001 0.9322 0.0119 -0.3617 -0.0031 280. (0.00016) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.0030 0.0022 -0.0007 1.0000 281. (0.00007) RY*( 4) H 14 s( 4.27%)p22.43( 95.73%) 282. (0.00004) RY*( 5) H 14 s( 11.58%)p 7.63( 88.42%) 283. (0.00501) RY*( 1) C 15 s( 5.53%)p16.74( 92.64%)d 0.33( 1.83%) 0.0000 -0.0116 0.2339 -0.0222 -0.0020 0.0103 0.8772 -0.0250 -0.0377 0.0038 0.3851 0.0736 -0.0007 -0.0009 0.0310 -0.0007 0.0009 -0.0520 0.0749 0.0105 -0.0038 0.0022 -0.0052 0.0697 0.0635 0.0145 -0.0268 284. (0.00465) RY*( 2) C 15 s( 0.06%)p99.99( 96.74%)d49.79( 3.20%) 0.0000 -0.0008 0.0245 0.0062 0.0009 -0.0019 -0.0981 0.0063 0.0058 -0.0032 0.1358 -0.0091 -0.0025 -0.0193 0.9676 -0.0333 0.0362 0.0163 -0.0282 0.0090 0.0441 -0.0092 -0.1668 -0.0001 0.0264 -0.0167 0.0039 285. (0.00375) RY*( 3) C 15 s( 11.37%)p 7.25( 82.43%)d 0.55( 6.20%) 0.0000 -0.0055 0.3362 0.0256 -0.0060 0.0008 -0.4252 0.0204 0.0219 -0.0122 0.7833 -0.0325 -0.0157 0.0035 -0.1655 -0.0020 -0.0104 -0.0050 -0.0928 -0.0137 -0.0088 0.0048 0.0299 -0.0603 0.2147 -0.0481 -0.0107 286. (0.00112) RY*( 4) C 15 s( 67.52%)p 0.32( 21.54%)d 0.16( 10.94%) 0.0000 -0.0039 0.7997 0.1887 0.0095 -0.0024 -0.0420 -0.0957 -0.0729 -0.0335 -0.3721 -0.2422 0.0199 0.0001 0.0164 0.0011 0.0147 0.0383 0.1150 -0.0739 0.0426 -0.0138 -0.0245 0.1173 0.0233 -0.2575 0.0777 287. (0.00055) RY*( 5) C 15 s( 4.48%)p 4.43( 19.85%)d16.89( 75.67%) -0.0000 0.0054 0.2078 -0.0367 -0.0156 0.0197 -0.1240 0.3068 -0.1513 0.0095 0.0195 0.2391 -0.0858 -0.0002 0.0005 0.0055 0.0245 -0.5212 0.0571 -0.0901 0.0694 -0.0096 -0.0372 0.3355 -0.4411 0.3518 -0.1910 288. (0.00044) RY*( 6) C 15 s( 1.92%)p 2.64( 5.06%)d48.51( 93.02%) 0.0000 -0.0046 -0.0465 0.1298 0.0117 -0.0040 -0.0105 0.0909 -0.0251 -0.0080 0.0561 -0.0625 -0.0060 0.0093 0.0375 -0.0623 -0.1705 0.0064 -0.1063 0.4549 -0.5771 0.3830 0.1149 0.3496 -0.1814 -0.2412 0.0756 289. (0.00032) RY*( 7) C 15 s( 10.18%)p 1.09( 11.08%)d 7.73( 78.74%) -0.0000 0.0088 0.2603 -0.1841 0.0088 0.0102 -0.0207 0.0626 -0.0447 0.0086 -0.1687 0.1972 0.0709 0.0086 0.0391 -0.1126 -0.1326 -0.0294 0.1411 0.1166 -0.3464 0.3227 -0.0227 -0.5363 0.2297 0.4105 -0.1397 290. (0.00018) RY*( 8) C 15 s( 10.39%)p 6.57( 68.28%)d 2.05( 21.33%) -0.0000 0.0016 -0.0031 0.3176 -0.0555 0.0030 0.0332 -0.3157 0.4338 0.0089 0.0158 -0.0030 -0.6232 0.0099 -0.0065 -0.0369 -0.0597 -0.1170 -0.0724 -0.2507 -0.0599 0.2631 -0.1027 -0.1324 -0.1594 0.0720 0.0065 291. (0.00015) RY*( 9) C 15 s( 1.11%)p12.77( 14.18%)d76.33( 84.71%) -0.0000 0.0031 0.0920 0.0419 -0.0295 0.0085 -0.0030 -0.0511 0.2232 0.0021 -0.0505 -0.0223 -0.2706 -0.0223 0.0210 0.0263 0.1067 -0.1861 0.0258 0.6814 0.0246 -0.5331 0.1739 -0.1570 0.0182 0.0716 -0.0480 292. (0.00012) RY*(10) C 15 s( 4.02%)p 7.36( 29.59%)d16.52( 66.39%) 0.0000 -0.0025 0.1070 0.1670 -0.0290 -0.0212 -0.0094 -0.2031 -0.4408 0.0094 0.0633 0.1818 -0.1474 -0.0030 -0.0068 0.0235 0.0189 0.5976 -0.2173 0.1135 0.0491 -0.0776 0.0363 -0.0764 -0.3980 0.2664 -0.0413 293. (0.00010) RY*(11) C 15 s( 1.74%)p43.35( 75.52%)d13.05( 22.74%) 294. (0.00008) RY*(12) C 15 s( 11.89%)p 6.06( 72.02%)d 1.35( 16.09%) 295. (0.00007) RY*(13) C 15 s( 3.44%)p12.86( 44.22%)d15.23( 52.34%) 296. (0.00004) RY*(14) C 15 s( 4.17%)p15.36( 64.09%)d 7.60( 31.73%) 297. (0.00005) RY*(15) C 15 s( 0.92%)p49.22( 45.05%)d59.04( 54.04%) 298. (0.00002) RY*(16) C 15 s( 0.16%)p42.24( 6.80%)d99.99( 93.04%) 299. (0.00002) RY*(17) C 15 s( 2.59%)p 4.66( 12.05%)d32.98( 85.36%) 300. (0.00001) RY*(18) C 15 s( 53.49%)p 0.50( 26.84%)d 0.37( 19.67%) 301. (0.00001) RY*(19) C 15 s( 3.53%)p 5.18( 18.31%)d22.13( 78.16%) 302. (0.00000) RY*(20) C 15 s( 97.77%)p 0.02( 2.01%)d 0.00( 0.22%) 303. (0.00000) RY*(21) C 15 s( 0.06%)p99.99( 90.77%)d99.99( 9.18%) 304. (0.00000) RY*(22) C 15 s( 3.61%)p 0.39( 1.42%)d26.35( 94.97%) 305. (0.00978) RY*( 1) C 16 s( 0.09%)p99.99( 97.65%)d23.82( 2.26%) 0.0000 0.0001 0.0308 -0.0013 -0.0003 0.0016 0.2144 0.0114 -0.0032 0.0003 -0.0900 0.0019 0.0030 -0.0624 -0.9582 -0.0153 0.0038 0.0425 0.0160 0.0173 0.0182 0.1281 0.0536 0.0229 0.0031 -0.0067 -0.0048 306. (0.00622) RY*( 2) C 16 s( 6.69%)p13.24( 88.55%)d 0.71( 4.76%) -0.0000 0.0020 0.2585 0.0077 -0.0043 0.0026 0.5308 0.0873 0.0031 0.0133 -0.7472 0.0101 -0.0118 0.0117 0.1922 0.0168 0.0103 0.1076 0.0297 -0.0067 -0.0028 -0.0823 -0.0220 0.0441 -0.0760 -0.1283 -0.0601 307. (0.00392) RY*( 3) C 16 s( 5.10%)p17.00( 86.64%)d 1.62( 8.26%) -0.0000 -0.0008 0.2219 -0.0371 -0.0181 0.0079 -0.7850 -0.0224 0.0242 0.0279 -0.4794 0.0409 -0.0614 -0.0055 -0.1071 -0.0308 -0.0232 0.0068 0.0150 0.0751 -0.0039 0.1001 0.0243 -0.0852 -0.0588 -0.2352 -0.0043 308. (0.00161) RY*( 4) C 16 s( 0.80%)p23.06( 18.46%)d99.99( 80.74%) 0.0000 0.0013 0.0745 0.0492 0.0052 0.0140 -0.1525 0.1241 -0.0355 -0.0085 0.0126 -0.1063 0.0084 0.0294 -0.1112 0.3431 0.0437 0.4796 0.0162 0.1311 0.0151 -0.7063 -0.0313 0.0498 0.0553 0.2293 0.0419 309. (0.00139) RY*( 5) C 16 s( 14.80%)p 0.97( 14.36%)d 4.79( 70.84%) 0.0000 -0.0010 0.3765 0.0758 0.0219 0.0142 -0.0375 0.1700 -0.0486 -0.0086 0.1675 -0.0055 0.0582 -0.0191 0.0773 -0.2668 -0.0400 0.6583 0.0211 -0.1817 -0.0229 0.4278 -0.0725 0.1571 0.0311 0.1643 -0.0165 310. (0.00118) RY*( 6) C 16 s( 7.12%)p 3.57( 25.39%)d 9.48( 67.49%) -0.0000 -0.0055 0.2498 -0.0910 0.0215 0.0015 0.0077 0.0586 0.0258 0.0131 0.2441 0.3938 0.0239 0.0136 -0.0458 0.1789 0.0018 -0.0344 0.0424 -0.5408 0.0999 -0.2261 0.0226 0.1456 -0.1681 -0.4911 -0.1651 311. (0.00079) RY*( 7) C 16 s( 42.36%)p 0.50( 21.03%)d 0.86( 36.61%) 0.0000 0.0000 0.6492 0.0452 0.0023 -0.0092 0.0475 -0.2251 0.0564 -0.0200 0.1139 -0.3711 -0.0177 0.0033 -0.0201 0.0475 -0.0025 -0.2751 -0.0866 -0.2024 0.0720 -0.0790 -0.0002 -0.3835 0.2434 0.1466 0.0528 312. (0.00073) RY*( 8) C 16 s( 21.58%)p 0.44( 9.46%)d 3.20( 68.96%) 0.0000 -0.0019 0.4626 -0.0335 0.0257 -0.0037 0.0221 -0.0393 0.0169 -0.0015 0.1768 0.2374 0.0628 -0.0012 0.0022 -0.0079 -0.0259 -0.2436 -0.0137 0.5707 -0.1914 -0.0299 -0.0049 0.3308 -0.2616 0.1530 -0.2561 313. (0.00056) RY*( 9) C 16 s( 2.60%)p 3.52( 9.16%)d33.90( 88.24%) 0.0000 0.0031 -0.0617 0.1430 -0.0420 -0.0015 -0.1299 -0.0546 0.0696 0.0010 -0.2106 0.1033 0.1049 -0.0010 -0.0140 0.0246 0.0103 -0.2146 -0.0498 -0.3310 0.4837 0.0121 -0.0085 0.3269 -0.1259 0.5871 -0.1505 314. (0.00038) RY*(10) C 16 s( 6.21%)p 1.62( 10.07%)d13.48( 83.72%) -0.0000 0.0058 -0.0041 0.2412 -0.0622 0.0028 -0.0481 -0.0875 0.0199 0.0123 -0.1266 0.2674 0.0004 0.0043 -0.0260 0.0218 -0.0378 -0.1149 -0.1911 -0.2658 -0.6691 -0.0586 0.0596 0.2487 0.3621 0.1599 0.2088 315. (0.00032) RY*(11) C 16 s( 3.10%)p 3.67( 11.38%)d27.55( 85.52%) -0.0000 0.0038 0.0913 0.1491 0.0216 0.0037 0.0448 -0.0647 -0.1005 0.0141 0.0315 0.2739 -0.1276 -0.0022 0.0377 0.0547 0.0231 0.0216 -0.2238 0.2947 0.5002 0.0583 0.0303 0.2168 0.5551 -0.2227 0.2419 316. (0.00018) RY*(12) C 16 s( 11.40%)p 5.64( 64.29%)d 2.13( 24.31%) -0.0000 -0.0026 0.0220 0.3354 0.0315 -0.0004 -0.0604 0.5948 -0.1097 0.0144 0.0422 -0.5077 0.1057 0.0016 -0.0110 0.0192 -0.0454 -0.2546 -0.1074 -0.0193 -0.0121 0.0025 0.0677 0.3319 0.0003 -0.2266 -0.0111 317. (0.00013) RY*(13) C 16 s( 0.37%)p 5.97( 2.22%)d99.99( 97.40%) -0.0000 0.0006 -0.0335 0.0427 -0.0279 0.0008 -0.0115 0.0035 -0.0719 0.0020 -0.0091 0.0121 -0.0199 -0.0057 -0.0692 -0.0711 -0.0802 -0.0598 -0.2254 -0.0129 -0.0150 -0.0547 -0.9547 -0.0185 -0.0307 -0.0577 -0.0164 318. (0.00012) RY*(14) C 16 s( 8.89%)p 7.34( 65.21%)d 2.92( 25.91%) -0.0000 -0.0005 -0.0612 0.2845 0.0645 0.0050 0.0089 -0.6872 0.1322 0.0099 0.0110 -0.3424 0.2079 -0.0003 0.0057 0.0266 0.0295 0.1789 -0.0398 0.0073 -0.0052 -0.0038 0.0008 0.3369 -0.1902 -0.2735 0.0294 319. (0.00004) RY*(15) C 16 s( 3.22%)p 5.43( 17.47%)d24.66( 79.32%) 320. (0.00001) RY*(16) C 16 s( 6.86%)p11.86( 81.35%)d 1.72( 11.79%) 321. (0.00002) RY*(17) C 16 s( 63.97%)p 0.13( 8.30%)d 0.43( 27.73%) 322. (0.00002) RY*(18) C 16 s( 12.65%)p 5.83( 73.74%)d 1.08( 13.62%) 323. (0.00000) RY*(19) C 16 s( 0.71%)p99.99( 76.61%)d32.13( 22.69%) 324. (0.00001) RY*(20) C 16 s( 0.12%)p99.99( 98.70%)d10.02( 1.18%) 325. (0.00000) RY*(21) C 16 s( 79.62%)p 0.24( 18.88%)d 0.02( 1.51%) 326. (0.00001) RY*(22) C 16 s( 1.78%)p 0.89( 1.59%)d54.17( 96.63%) 327. (0.00341) RY*( 1) C 17 s( 0.72%)p99.99( 96.63%)d 3.65( 2.64%) -0.0000 0.0076 0.0547 0.0645 -0.0055 -0.0119 0.7168 0.0637 0.0162 -0.0091 0.6537 -0.0411 -0.0153 -0.0018 -0.1364 0.0076 0.0000 0.0038 0.0433 -0.0252 0.0015 -0.0346 0.0240 -0.0258 0.1446 -0.0124 -0.0206 328. (0.00178) RY*( 2) C 17 s( 0.12%)p99.99( 90.97%)d75.81( 8.92%) 0.0000 -0.0016 0.0333 0.0075 0.0024 0.0029 -0.1579 -0.0108 -0.0198 0.0029 -0.0456 0.0337 -0.0107 -0.0024 -0.9358 0.0646 0.0299 -0.0133 0.0129 0.0006 -0.0692 -0.2204 0.1656 -0.0750 0.0091 -0.0321 0.0364 329. (0.00114) RY*( 3) C 17 s( 28.63%)p 2.35( 67.29%)d 0.14( 4.08%) 0.0000 0.0114 0.5332 0.0426 0.0036 0.0162 0.4964 0.0513 0.0227 -0.0142 -0.6148 -0.1993 -0.0396 0.0002 -0.0500 -0.0294 -0.0174 0.0372 -0.1118 -0.1038 0.0383 0.0497 0.0234 -0.0550 -0.0282 -0.0882 0.0063 330. (0.00040) RY*( 4) C 17 s( 5.53%)p 3.00( 16.58%)d14.09( 77.89%) 0.0000 -0.0022 -0.0327 0.2318 0.0223 -0.0038 -0.0199 -0.1783 0.2193 -0.0083 0.0779 -0.2555 0.0634 0.0003 -0.0696 -0.0586 -0.0427 0.0834 -0.0017 -0.2124 0.0659 0.0494 0.1277 0.7508 -0.3405 -0.1496 0.0410 331. (0.00032) RY*( 5) C 17 s( 0.96%)p 7.61( 7.29%)d95.88( 91.76%) 0.0000 0.0013 0.0824 0.0512 -0.0127 0.0101 0.1018 -0.0664 0.0578 -0.0188 -0.0814 0.1368 -0.0317 -0.0010 0.0411 0.0903 0.1345 -0.2499 0.2028 0.6972 -0.2816 -0.1941 -0.1792 0.2478 -0.0207 -0.3357 0.0658 332. (0.00021) RY*( 6) C 17 s( 11.98%)p 4.29( 51.34%)d 3.06( 36.68%) -0.0000 -0.0087 0.2073 0.2769 0.0100 -0.0156 -0.2303 -0.0218 0.1753 0.0159 0.1991 -0.6113 -0.0746 -0.0017 0.0580 0.0323 0.0732 0.3298 -0.1751 0.2926 -0.1192 -0.1521 -0.0997 -0.2677 -0.0508 0.1267 0.0646 333. (0.00015) RY*( 7) C 17 s( 13.69%)p 1.69( 23.07%)d 4.62( 63.24%) 0.0000 -0.0096 0.3222 0.1780 -0.0358 0.0119 -0.2303 0.0400 0.2291 -0.0118 0.1514 0.0338 -0.2114 -0.0177 0.1107 0.2015 -0.0370 -0.3476 0.2437 -0.3628 0.2684 -0.2357 -0.1142 -0.1516 0.0962 -0.3368 0.1848 334. (0.00011) RY*( 8) C 17 s( 3.07%)p 7.86( 24.15%)d23.68( 72.78%) 0.0000 -0.0046 0.1570 0.0777 -0.0036 0.0047 -0.1299 -0.1123 0.1731 -0.0080 0.1005 -0.0429 -0.0737 0.0289 -0.1556 -0.3467 -0.1390 -0.1883 0.1580 0.0805 -0.1861 0.7627 -0.0202 -0.1210 0.1192 -0.0910 0.0837 335. (0.00008) RY*( 9) C 17 s( 23.50%)p 2.68( 63.08%)d 0.57( 13.42%) 336. (0.00006) RY*(10) C 17 s( 23.67%)p 2.33( 55.10%)d 0.90( 21.22%) 337. (0.00000) RY*(11) C 17 s( 0.12%)p99.99( 79.93%)d99.99( 19.95%) 338. (0.00001) RY*(12) C 17 s( 0.01%)p 1.00( 95.69%)d 0.04( 4.30%) 339. (0.00001) RY*(13) C 17 s( 3.15%)p 0.81( 2.55%)d29.94( 94.30%) 340. (0.00000) RY*(14) C 17 s( 0.45%)p14.83( 6.67%)d99.99( 92.88%) 341. (0.00001) RY*(15) C 17 s( 68.66%)p 0.36( 24.38%)d 0.10( 6.96%) 342. (0.00000) RY*(16) C 17 s( 0.06%)p32.46( 1.81%)d99.99( 98.13%) 343. (0.00000) RY*(17) C 17 s( 98.93%)p 0.01( 1.03%)d 0.00( 0.04%) 344. (0.00001) RY*(18) C 17 s( 0.46%)p11.02( 5.02%)d99.99( 94.53%) 345. (0.00001) RY*(19) C 17 s( 3.38%)p28.21( 95.25%)d 0.41( 1.38%) 346. (0.00001) RY*(20) C 17 s( 11.79%)p 6.87( 80.96%)d 0.61( 7.25%) 347. (0.00001) RY*(21) C 17 s( 1.05%)p 7.04( 7.41%)d87.02( 91.54%) 348. (0.00000) RY*(22) C 17 s( 0.14%)p31.19( 4.22%)d99.99( 95.65%) 349. (0.00113) RY*( 1) H 18 s( 98.65%)p 0.01( 1.35%) -0.0025 0.9932 -0.0029 -0.1054 -0.0486 -0.0051 350. (0.00015) RY*( 2) H 18 s( 83.67%)p 0.20( 16.33%) 0.0023 0.0199 0.9145 -0.0141 0.3631 0.1768 351. (0.00012) RY*( 3) H 18 s( 6.91%)p13.48( 93.09%) 0.0058 0.0482 0.2583 0.7348 -0.6253 0.0014 352. (0.00012) RY*( 4) H 18 s( 2.29%)p42.66( 97.71%) 0.0009 0.0037 0.1513 0.0324 0.0987 -0.9830 353. (0.00003) RY*( 5) H 18 s( 8.51%)p10.75( 91.49%) 354. (0.00087) RY*( 1) H 19 s( 96.52%)p 0.04( 3.48%) -0.0031 0.9824 -0.0009 -0.0774 0.1405 -0.0955 355. (0.00016) RY*( 2) H 19 s( 52.86%)p 0.89( 47.14%) 0.0005 -0.0514 0.7252 -0.6594 0.1078 0.1581 356. (0.00011) RY*( 3) H 19 s( 43.44%)p 1.30( 56.56%) 0.0041 0.1033 0.6509 0.6994 -0.2438 0.1306 357. (0.00010) RY*( 4) H 19 s( 0.44%)p99.99( 99.56%) 358. (0.00003) RY*( 5) H 19 s( 6.77%)p13.76( 93.23%) 359. (0.00086) RY*( 1) H 20 s( 95.63%)p 0.05( 4.37%) -0.0030 0.9779 -0.0020 -0.0872 0.1601 0.1022 360. (0.00015) RY*( 2) H 20 s( 65.48%)p 0.53( 34.52%) 0.0012 -0.0382 0.8083 -0.5770 -0.0007 -0.1104 361. (0.00011) RY*( 3) H 20 s( 31.68%)p 2.16( 68.32%) 0.0030 0.1003 0.5539 0.8043 -0.0506 -0.1834 362. (0.00011) RY*( 4) H 20 s( 1.30%)p75.76( 98.70%) -0.0009 0.0801 0.0813 0.0056 -0.8318 0.5431 363. (0.00003) RY*( 5) H 20 s( 5.92%)p15.88( 94.08%) 364. (0.00405) RY*( 1) O 21 s( 2.33%)p41.30( 96.19%)d 0.64( 1.48%) 0.0000 0.0005 0.1520 -0.0134 -0.0009 -0.0071 0.9146 -0.3176 0.0207 0.0035 -0.0692 0.0722 -0.0141 0.0022 0.1101 0.0374 -0.0187 0.0660 -0.0261 -0.0688 -0.0501 -0.0267 -0.0031 0.0214 -0.0214 -0.0307 0.0013 365. (0.00257) RY*( 2) O 21 s( 1.81%)p51.72( 93.37%)d 2.67( 4.83%) 0.0000 0.0002 0.1339 0.0099 -0.0035 -0.0007 -0.0417 0.1253 -0.0116 0.0144 0.5857 0.3147 -0.0144 -0.0073 0.6790 -0.1090 -0.0239 -0.0718 0.0028 -0.0319 -0.0034 -0.1562 -0.0872 -0.0321 -0.0413 -0.0736 -0.0436 366. (0.00151) RY*( 3) O 21 s( 37.65%)p 1.55( 58.50%)d 0.10( 3.85%) -0.0000 0.0085 0.6115 0.0492 0.0030 -0.0069 -0.2812 -0.3022 -0.0066 -0.0012 -0.3550 0.2505 -0.0310 0.0104 0.1825 0.4244 -0.1060 -0.1100 -0.0582 0.1093 -0.0095 0.0261 0.0600 0.0640 0.0277 -0.0258 0.0341 367. (0.00121) RY*( 4) O 21 s( 24.21%)p 2.94( 71.26%)d 0.19( 4.54%) 0.0000 0.0015 0.4856 0.0787 -0.0047 0.0046 0.0016 -0.0374 0.0033 0.0417 0.3778 0.2851 0.0184 0.0097 -0.5973 -0.3581 -0.0042 -0.0436 -0.0023 0.0030 -0.0078 -0.0227 -0.0273 0.1661 -0.0140 0.1104 0.0463 368. (0.00049) RY*( 5) O 21 s( 9.91%)p 7.12( 70.50%)d 1.98( 19.59%) -0.0000 -0.0205 0.3078 -0.0595 -0.0179 0.0005 -0.0495 0.1637 -0.0091 -0.0166 -0.4597 -0.0373 -0.0999 0.0083 0.1877 -0.6453 -0.0322 0.2471 0.0730 -0.1475 0.0031 -0.0212 -0.0973 -0.2872 0.0149 -0.1149 -0.0439 369. (0.00044) RY*( 6) O 21 s( 0.97%)p79.98( 77.18%)d22.64( 21.85%) 0.0000 -0.0083 -0.0095 0.0968 -0.0111 -0.0065 -0.1605 -0.6758 0.0030 -0.0001 0.2084 -0.4244 -0.0432 0.0031 0.0316 -0.2504 -0.0142 -0.1009 -0.1505 0.2464 -0.0152 -0.1332 0.0659 -0.2604 -0.0738 -0.1495 -0.0841 370. (0.00022) RY*( 7) O 21 s( 14.88%)p 3.64( 54.13%)d 2.08( 30.98%) 0.0000 0.0042 0.3821 -0.0530 -0.0009 0.0041 0.0682 0.3100 -0.0038 0.0255 0.1806 -0.5558 0.0921 0.0193 -0.0786 0.2730 -0.0940 0.0594 0.0926 -0.1687 -0.0008 -0.3777 0.0752 -0.0609 0.1226 -0.2788 0.1565 371. (0.00013) RY*( 8) O 21 s( 0.22%)p61.87( 13.44%)d99.99( 86.34%) 0.0000 -0.0005 0.0057 0.0433 0.0163 0.0128 -0.1537 -0.2671 0.0735 0.0079 0.1118 -0.0622 0.0443 -0.0182 0.0497 0.1065 -0.0376 0.6295 -0.0089 -0.4527 0.1787 -0.1116 0.0379 0.1166 -0.0061 0.4033 -0.2000 372. (0.00009) RY*( 9) O 21 s( 11.39%)p 1.62( 18.46%)d 6.16( 70.16%) 373. (0.00009) RY*(10) O 21 s( 7.52%)p 1.07( 8.03%)d11.22( 84.44%) 374. (0.00005) RY*(11) O 21 s( 9.45%)p 2.16( 20.38%)d 7.43( 70.18%) 375. (0.00002) RY*(12) O 21 s( 0.81%)p14.90( 12.11%)d99.99( 87.08%) 376. (0.00003) RY*(13) O 21 s( 4.77%)p 2.20( 10.49%)d17.75( 84.74%) 377. (0.00000) RY*(14) O 21 s( 0.31%)p99.99( 92.54%)d23.10( 7.15%) 378. (0.00001) RY*(15) O 21 s( 66.56%)p 0.09( 6.19%)d 0.41( 27.24%) 379. (0.00000) RY*(16) O 21 s( 1.04%)p 0.88( 0.91%)d94.58( 98.05%) 380. (0.00001) RY*(17) O 21 s( 1.79%)p48.76( 87.05%)d 6.26( 11.17%) 381. (0.00001) RY*(18) O 21 s( 1.01%)p 3.66( 3.68%)d94.82( 95.31%) 382. (0.00000) RY*(19) O 21 s( 99.76%)p 0.00( 0.08%)d 0.00( 0.17%) 383. (0.00000) RY*(20) O 21 s( 0.63%)p 4.10( 2.57%)d99.99( 96.81%) 384. (0.00000) RY*(21) O 21 s( 2.61%)p36.87( 96.16%)d 0.47( 1.24%) 385. (0.00000) RY*(22) O 21 s( 0.43%)p17.32( 7.47%)d99.99( 92.10%) 386. (0.00379) RY*( 1) C 22 s( 7.77%)p 9.16( 71.13%)d 2.72( 21.10%) -0.0000 -0.0156 0.2702 0.0628 0.0228 0.0127 0.3657 -0.1917 -0.0099 0.0442 0.6476 0.0986 -0.0477 0.0369 0.3213 0.0184 -0.0471 -0.1866 0.0454 -0.0748 -0.0380 -0.0797 0.0407 -0.3485 0.1594 -0.1054 -0.0336 387. (0.00257) RY*( 2) C 22 s( 4.30%)p12.57( 54.07%)d 9.67( 41.63%) -0.0000 -0.0153 0.2064 -0.0105 0.0093 -0.0043 -0.2759 0.4156 0.0050 0.0261 0.1913 -0.1242 -0.0740 0.0158 0.4581 -0.1504 -0.0297 0.5188 -0.0615 0.1514 -0.0216 -0.2060 0.0860 0.1638 -0.0356 -0.1779 0.1016 388. (0.00179) RY*( 3) C 22 s( 1.08%)p66.96( 72.56%)d24.32( 26.36%) -0.0000 0.0133 0.0994 -0.0277 0.0023 -0.0297 0.3392 0.2679 0.1476 -0.0063 0.2123 0.1307 0.0056 0.0074 -0.6733 -0.0156 -0.0164 0.4355 0.0759 0.0235 -0.1204 -0.1999 -0.0675 -0.0847 0.0180 0.0157 -0.0296 389. (0.00085) RY*( 4) C 22 s( 0.43%)p99.99( 67.44%)d74.70( 32.13%) -0.0000 0.0016 -0.0213 0.0598 0.0166 0.0138 -0.6262 -0.0480 -0.0830 -0.0169 0.3773 -0.0154 0.0955 -0.0043 -0.3333 -0.0977 0.0165 -0.2836 -0.1896 -0.0521 0.0277 -0.3507 -0.0740 -0.0111 -0.0381 -0.1451 -0.2243 390. (0.00048) RY*( 5) C 22 s( 12.51%)p 4.75( 59.43%)d 2.24( 28.06%) -0.0000 0.0008 0.1305 0.3248 -0.0515 0.0065 -0.2523 0.2095 -0.1991 0.0213 -0.2343 0.4556 -0.0707 0.0035 -0.0485 0.2470 -0.3402 0.0391 0.0857 0.0028 0.0512 0.1277 0.2063 -0.3964 0.1556 -0.1698 0.0053 391. (0.00038) RY*( 6) C 22 s( 45.61%)p 0.24( 10.90%)d 0.95( 43.49%) 0.0000 0.0020 0.6661 0.1101 0.0181 -0.0021 -0.2035 -0.0536 0.0493 0.0146 0.0544 -0.1390 -0.0630 -0.0190 -0.1807 -0.0349 0.0403 -0.1564 0.1481 0.2839 -0.1083 0.2501 0.0673 0.1443 0.0736 0.4116 0.1828 392. (0.00027) RY*( 7) C 22 s( 14.49%)p 2.04( 29.51%)d 3.87( 56.00%) 0.0000 -0.0093 0.2831 0.2536 -0.0179 -0.0109 0.2206 0.0791 -0.1233 -0.0139 -0.3209 -0.1392 -0.0675 -0.0039 0.0192 -0.2580 -0.1754 -0.1646 -0.0131 -0.4505 0.0860 -0.5206 0.1272 0.1333 0.0173 0.1291 -0.0222 393. (0.00015) RY*( 8) C 22 s( 3.59%)p14.43( 51.84%)d12.41( 44.57%) -0.0000 0.0019 0.1527 -0.1051 0.0395 0.0010 -0.1161 -0.0846 0.2509 0.0133 -0.0888 -0.3361 -0.0548 0.0090 -0.1066 0.3729 0.4004 0.0916 -0.0700 -0.3261 0.0531 -0.0252 0.4224 -0.2616 -0.0202 -0.2176 0.1673 394. (0.00011) RY*( 9) C 22 s( 4.62%)p 7.18( 33.16%)d13.48( 62.22%) -0.0000 0.0097 0.1773 -0.1210 0.0016 0.0096 0.1147 0.3371 -0.2555 -0.0035 0.1339 -0.1603 -0.0015 0.0215 -0.0942 0.2505 -0.1539 -0.2478 0.2136 -0.2120 0.0635 0.2643 -0.1775 0.2679 -0.3777 -0.3853 0.0444 395. (0.00010) RY*(10) C 22 s( 6.25%)p 4.17( 26.05%)d10.83( 67.69%) 396. (0.00005) RY*(11) C 22 s( 0.34%)p65.11( 21.94%)d99.99( 77.72%) 397. (0.00003) RY*(12) C 22 s( 4.50%)p 6.40( 28.83%)d14.81( 66.66%) 398. (0.00001) RY*(13) C 22 s( 3.47%)p22.78( 78.96%)d 5.07( 17.58%) 399. (0.00001) RY*(14) C 22 s( 10.72%)p 1.86( 19.88%)d 6.48( 69.40%) 400. (0.00000) RY*(15) C 22 s( 3.72%)p 5.22( 19.40%)d20.68( 76.88%) 401. (0.00000) RY*(16) C 22 s( 0.74%)p23.13( 17.06%)d99.99( 82.21%) 402. (0.00000) RY*(17) C 22 s( 97.86%)p 0.01( 1.01%)d 0.01( 1.14%) 403. (0.00001) RY*(18) C 22 s( 2.61%)p32.74( 85.49%)d 4.55( 11.89%) 404. (0.00001) RY*(19) C 22 s( 63.09%)p 0.48( 30.24%)d 0.11( 6.68%) 405. (0.00001) RY*(20) C 22 s( 2.13%)p 3.12( 6.63%)d42.90( 91.24%) 406. (0.00001) RY*(21) C 22 s( 1.87%)p31.31( 58.43%)d21.28( 39.71%) 407. (0.00000) RY*(22) C 22 s( 8.27%)p 6.84( 56.59%)d 4.25( 35.14%) 408. (0.00361) RY*( 1) C 23 s( 7.12%)p10.34( 73.63%)d 2.70( 19.25%) -0.0000 -0.0141 0.2536 0.0792 0.0208 0.0211 0.2171 0.1603 -0.0192 0.0409 0.7200 -0.0098 -0.0617 -0.0414 -0.3655 0.0098 0.0568 0.3302 -0.1426 0.0337 -0.0605 0.1708 -0.0233 0.0545 -0.0050 -0.1592 -0.0172 409. (0.00244) RY*( 2) C 23 s( 5.73%)p10.46( 59.97%)d 5.98( 34.30%) -0.0000 -0.0200 0.2373 -0.0202 0.0132 0.0179 0.3738 -0.4360 -0.0232 0.0227 -0.1647 -0.0005 -0.0585 -0.0022 -0.4576 0.1684 -0.0156 -0.3387 0.0809 0.2124 -0.0760 -0.0112 -0.0806 -0.3785 0.0872 -0.0575 0.1001 410. (0.00193) RY*( 3) C 23 s( 4.07%)p15.84( 64.51%)d 7.71( 31.42%) 0.0000 0.0141 0.2007 -0.0150 0.0043 0.0247 -0.1945 -0.2355 -0.1084 -0.0256 0.3936 0.2335 0.0865 -0.0111 0.5637 0.0629 0.0034 -0.1140 -0.0062 0.1175 -0.0337 0.1410 0.0512 -0.5017 -0.0978 0.0483 -0.0126 411. (0.00075) RY*( 4) C 23 s( 1.52%)p33.89( 51.41%)d31.03( 47.07%) 0.0000 0.0010 0.1216 0.0057 -0.0188 0.0188 -0.5571 0.0191 -0.0881 0.0135 0.0697 0.0746 -0.0606 -0.0055 -0.3850 -0.1735 0.0508 0.0065 -0.0696 -0.2471 -0.0824 -0.4948 -0.0560 -0.2541 -0.1860 0.1282 0.1856 412. (0.00048) RY*( 5) C 23 s( 12.57%)p 3.12( 39.19%)d 3.84( 48.24%) 0.0000 0.0066 0.3429 0.0886 0.0124 0.0118 0.4774 0.0538 -0.0890 0.0186 -0.1704 0.1436 -0.0027 0.0170 0.2908 -0.1316 0.0291 0.2644 -0.2445 0.0883 -0.1733 -0.4922 0.0552 0.0660 -0.1110 0.1939 0.1240 413. (0.00041) RY*( 6) C 23 s( 9.06%)p 6.50( 58.91%)d 3.53( 32.02%) -0.0000 -0.0035 -0.1400 0.2585 -0.0649 0.0022 -0.0539 0.0132 0.1632 0.0128 -0.2894 0.5375 -0.2051 -0.0063 -0.0442 -0.0251 0.3767 0.2973 -0.1155 0.0402 -0.0132 0.1542 -0.1520 -0.2067 -0.0013 -0.3452 -0.0889 414. (0.00025) RY*( 7) C 23 s( 40.48%)p 0.40( 16.07%)d 1.07( 43.45%) 0.0000 -0.0087 0.5438 0.3288 -0.0298 0.0051 -0.2240 -0.0202 0.0465 -0.0097 -0.1591 -0.1060 -0.1460 0.0104 0.0343 0.1483 0.1633 -0.0944 -0.0225 -0.0770 -0.0764 0.3369 -0.3073 0.2661 -0.0247 0.3634 -0.0445 415. (0.00017) RY*( 8) C 23 s( 7.23%)p 5.31( 38.42%)d 7.51( 54.34%) -0.0000 0.0085 0.2433 0.1142 -0.0016 -0.0001 0.0744 0.0366 0.0114 0.0145 0.0172 -0.2386 -0.0053 -0.0153 0.1707 -0.5366 -0.0493 -0.1158 0.2170 -0.1463 0.1934 -0.1408 -0.4001 -0.1013 0.1715 -0.4112 -0.1885 416. (0.00013) RY*( 9) C 23 s( 3.91%)p 7.09( 27.72%)d17.50( 68.38%) -0.0000 0.0039 -0.0462 0.1884 -0.0378 -0.0138 -0.0139 0.1139 0.2365 -0.0094 0.2585 0.1623 -0.1125 0.0035 0.0153 0.1978 0.2502 -0.4353 -0.0048 0.3233 0.3453 -0.4233 0.0074 0.2179 0.0103 0.0259 -0.2074 417. (0.00009) RY*(10) C 23 s( 1.57%)p31.32( 49.06%)d31.52( 49.37%) 418. (0.00006) RY*(11) C 23 s( 5.12%)p 6.54( 33.46%)d12.01( 61.42%) 419. (0.00002) RY*(12) C 23 s( 4.59%)p 8.33( 38.27%)d12.44( 57.14%) 420. (0.00003) RY*(13) C 23 s( 2.25%)p12.06( 27.20%)d31.29( 70.55%) 421. (0.00000) RY*(14) C 23 s( 1.43%)p 4.25( 6.07%)d64.67( 92.50%) 422. (0.00001) RY*(15) C 23 s( 4.98%)p10.80( 53.79%)d 8.28( 41.23%) 423. (0.00000) RY*(16) C 23 s( 2.67%)p 4.69( 12.52%)d31.78( 84.81%) 424. (0.00000) RY*(17) C 23 s( 10.16%)p 7.21( 73.21%)d 1.64( 16.63%) 425. (0.00001) RY*(18) C 23 s( 8.49%)p 7.00( 59.38%)d 3.79( 32.13%) 426. (0.00000) RY*(19) C 23 s( 98.31%)p 0.01( 1.41%)d 0.00( 0.28%) 427. (0.00000) RY*(20) C 23 s( 0.11%)p99.99( 19.06%)d99.99( 80.82%) 428. (0.00000) RY*(21) C 23 s( 7.65%)p 9.12( 69.73%)d 2.96( 22.62%) 429. (0.00001) RY*(22) C 23 s( 60.97%)p 0.45( 27.52%)d 0.19( 11.51%) 430. (0.00436) RY*( 1) O 24 s( 4.59%)p20.28( 93.13%)d 0.50( 2.27%) -0.0000 0.0033 0.2131 0.0228 -0.0004 0.0118 -0.6967 0.3032 -0.0260 0.0062 0.5090 0.0207 0.0001 0.0036 -0.3029 -0.0361 0.0248 -0.0937 0.0119 -0.0501 -0.0213 0.0721 0.0309 0.0201 0.0393 -0.0525 -0.0017 431. (0.00228) RY*( 2) O 24 s( 0.05%)p99.99( 92.56%)d99.99( 7.39%) 0.0000 0.0047 0.0087 0.0199 0.0036 -0.0020 -0.5257 0.0963 0.0113 -0.0090 -0.4389 -0.3002 0.0090 -0.0092 0.5587 -0.2111 -0.0093 -0.0986 -0.0334 -0.0310 -0.0846 -0.2031 -0.0665 0.0265 0.0459 0.0692 0.0413 432. (0.00145) RY*( 3) O 24 s( 26.87%)p 2.67( 71.82%)d 0.05( 1.31%) 0.0000 0.0069 0.5182 -0.0109 0.0040 0.0003 0.0479 0.0477 -0.0104 -0.0155 -0.4925 0.1940 -0.0321 -0.0081 -0.4460 -0.4729 0.0970 0.0061 0.0261 0.0114 0.0091 -0.0393 -0.0474 0.0207 0.0659 -0.0581 0.0158 433. (0.00115) RY*( 4) O 24 s( 40.49%)p 1.40( 56.55%)d 0.07( 2.96%) -0.0000 -0.0012 0.6347 0.0453 -0.0056 0.0160 0.0104 -0.1459 -0.0125 0.0298 0.0988 0.4592 -0.0076 -0.0067 0.4595 0.3300 0.0459 -0.0606 -0.0007 -0.0126 0.0324 0.0275 0.0226 0.1032 -0.0039 0.1032 0.0467 434. (0.00063) RY*( 5) O 24 s( 4.69%)p17.18( 80.64%)d 3.12( 14.66%) -0.0000 0.0120 0.2139 0.0321 0.0049 0.0165 0.4224 0.6097 0.0093 0.0163 0.2675 -0.2856 0.0630 -0.0083 0.2216 -0.2222 0.0072 0.0217 0.1102 0.2158 -0.0077 -0.0781 -0.0060 0.2399 0.1319 0.0182 0.0771 435. (0.00049) RY*( 6) O 24 s( 11.34%)p 5.36( 60.82%)d 2.46( 27.84%) -0.0000 -0.0160 0.3347 -0.0280 -0.0183 -0.0019 -0.0574 0.0014 -0.0185 -0.0130 -0.1869 -0.5145 -0.0739 -0.0140 -0.1444 0.5253 0.0476 0.3979 0.0534 0.1869 -0.0045 0.0522 0.0419 -0.1835 0.0751 -0.1907 -0.0459 436. (0.00026) RY*( 7) O 24 s( 4.95%)p16.09( 79.64%)d 3.11( 15.41%) -0.0000 0.0070 0.2164 0.0507 0.0084 0.0057 0.0368 -0.5961 0.0415 0.0216 0.3139 -0.3899 0.0688 -0.0064 0.1194 -0.4053 0.0608 0.0100 -0.0466 -0.0252 -0.0263 0.3198 -0.1433 0.0596 0.0113 -0.1480 0.0460 437. (0.00011) RY*( 8) O 24 s( 5.81%)p 2.94( 17.06%)d13.29( 77.14%) 0.0000 0.0116 0.1486 0.1893 -0.0012 -0.0035 0.1383 -0.0704 -0.0008 -0.0025 -0.0096 -0.2887 -0.0092 -0.0111 -0.1339 0.1910 -0.0917 -0.7062 0.1748 -0.2719 0.1978 -0.3053 0.0309 -0.0437 -0.0704 -0.1556 -0.0617 438. (0.00011) RY*( 9) O 24 s( 0.95%)p13.79( 13.11%)d90.42( 85.94%) -0.0000 0.0047 0.0752 0.0606 0.0123 0.0129 -0.0372 -0.2410 0.0273 -0.0127 0.1161 -0.1483 0.0220 0.0275 -0.1709 -0.0203 0.0646 0.0832 0.0388 0.2227 -0.0425 -0.3959 0.0539 0.1660 -0.0642 0.6996 -0.3447 439. (0.00008) RY*(10) O 24 s( 4.51%)p 2.36( 10.63%)d18.81( 84.86%) 440. (0.00004) RY*(11) O 24 s( 45.41%)p 0.10( 4.67%)d 1.10( 49.92%) 441. (0.00004) RY*(12) O 24 s( 0.61%)p10.17( 6.17%)d99.99( 93.23%) 442. (0.00002) RY*(13) O 24 s( 3.93%)p 3.94( 15.51%)d20.49( 80.56%) 443. (0.00001) RY*(14) O 24 s( 7.60%)p 0.44( 3.37%)d11.71( 89.03%) 444. (0.00000) RY*(15) O 24 s( 99.76%)p 0.00( 0.06%)d 0.00( 0.18%) 445. (0.00000) RY*(16) O 24 s( 1.49%)p 1.96( 2.92%)d63.98( 95.58%) 446. (0.00000) RY*(17) O 24 s( 1.14%)p83.99( 95.84%)d 2.65( 3.02%) 447. (0.00000) RY*(18) O 24 s( 7.75%)p 0.38( 2.98%)d11.52( 89.27%) 448. (0.00000) RY*(19) O 24 s( 0.57%)p99.99( 94.05%)d 9.48( 5.39%) 449. (0.00000) RY*(20) O 24 s( 0.93%)p 2.57( 2.39%)d99.99( 96.69%) 450. (0.00001) RY*(21) O 24 s( 1.81%)p51.03( 92.38%)d 3.21( 5.81%) 451. (0.00000) RY*(22) O 24 s( 24.77%)p 0.18( 4.45%)d 2.86( 70.79%) 452. (0.00080) RY*( 1) H 25 s( 98.92%)p 0.01( 1.08%) -0.0025 0.9945 0.0071 0.0396 0.0357 -0.0893 453. (0.00026) RY*( 2) H 25 s( 75.59%)p 0.32( 24.41%) -0.0053 -0.0360 0.8687 -0.2209 -0.0296 -0.4409 454. (0.00010) RY*( 3) H 25 s( 18.12%)p 4.52( 81.88%) -0.0003 0.0367 0.4240 0.6023 -0.3827 0.5564 455. (0.00004) RY*( 4) H 25 s( 3.87%)p24.81( 96.13%) 456. (0.00005) RY*( 5) H 25 s( 3.54%)p27.25( 96.46%) 457. (0.00147) RY*( 1) H 26 s( 99.63%)p 0.00( 0.37%) -0.0052 0.9981 0.0031 -0.0241 0.0037 -0.0556 458. (0.00027) RY*( 2) H 26 s( 67.40%)p 0.48( 32.60%) -0.0029 -0.0364 0.8202 -0.1082 0.0582 -0.5576 459. (0.00011) RY*( 3) H 26 s( 15.45%)p 5.47( 84.55%) 0.0024 0.0338 0.3916 0.1240 0.6680 0.6195 460. (0.00007) RY*( 4) H 26 s( 9.66%)p 9.35( 90.34%) 461. (0.00005) RY*( 5) H 26 s( 7.89%)p11.68( 92.11%) 462. (0.00153) RY*( 1) H 27 s( 99.50%)p 0.00( 0.50%) -0.0046 0.9975 0.0037 0.0025 0.0108 0.0695 463. (0.00033) RY*( 2) H 27 s( 75.03%)p 0.33( 24.97%) -0.0032 -0.0359 0.8655 0.1399 -0.0697 0.4746 464. (0.00010) RY*( 3) H 27 s( 16.48%)p 5.07( 83.52%) 465. (0.00006) RY*( 4) H 27 s( 1.22%)p81.25( 98.78%) 466. (0.00005) RY*( 5) H 27 s( 7.80%)p11.82( 92.20%) 467. (0.00109) RY*( 1) H 28 s( 99.64%)p 0.00( 0.36%) 0.0030 0.9982 -0.0026 -0.0176 -0.0292 -0.0495 468. (0.00029) RY*( 2) H 28 s( 77.71%)p 0.29( 22.29%) -0.0061 0.0199 0.8813 0.0724 -0.1758 0.4321 469. (0.00009) RY*( 3) H 28 s( 11.85%)p 7.44( 88.15%) 470. (0.00005) RY*( 4) H 28 s( 2.16%)p45.24( 97.84%) 471. (0.00004) RY*( 5) H 28 s( 8.68%)p10.53( 91.32%) 472. (0.00103) RY*( 1) H 29 s( 97.76%)p 0.02( 2.24%) -0.0033 0.9887 0.0039 0.0445 0.1296 -0.0601 473. (0.00023) RY*( 2) H 29 s( 78.55%)p 0.27( 21.45%) 0.0002 -0.0343 0.8856 0.1517 0.3212 0.2972 474. (0.00017) RY*( 3) H 29 s( 1.70%)p57.80( 98.30%) -0.0014 0.0310 0.1267 -0.9857 0.1054 0.0155 475. (0.00009) RY*( 4) H 29 s( 19.92%)p 4.02( 80.08%) 476. (0.00004) RY*( 5) H 29 s( 2.10%)p46.69( 97.90%) 477. (0.00100) RY*( 1) H 30 s( 97.73%)p 0.02( 2.27%) -0.0032 0.9885 0.0043 0.0337 0.1341 0.0603 478. (0.00023) RY*( 2) H 30 s( 77.38%)p 0.29( 22.62%) 0.0000 -0.0352 0.8789 0.1907 0.3175 -0.2984 479. (0.00018) RY*( 3) H 30 s( 2.20%)p44.37( 97.80%) -0.0013 0.0151 0.1477 -0.9774 0.1460 -0.0359 480. (0.00008) RY*( 4) H 30 s( 20.67%)p 3.84( 79.33%) 481. (0.00004) RY*( 5) H 30 s( 2.05%)p47.84( 97.95%) 482. (0.00141) RY*( 1) H 31 s( 98.97%)p 0.01( 1.03%) -0.0039 0.9948 0.0014 -0.0037 -0.0830 0.0582 483. (0.00029) RY*( 2) H 31 s( 69.39%)p 0.44( 30.61%) -0.0006 -0.0096 0.8330 -0.4468 -0.2383 -0.2230 484. (0.00018) RY*( 3) H 31 s( 10.62%)p 8.42( 89.38%) 0.0011 -0.0137 0.3256 0.8698 -0.3239 -0.1797 485. (0.00009) RY*( 4) H 31 s( 18.84%)p 4.31( 81.16%) 486. (0.00004) RY*( 5) H 31 s( 2.20%)p44.41( 97.80%) 487. (0.00151) RY*( 1) H 32 s( 99.07%)p 0.01( 0.93%) -0.0039 0.9953 0.0020 -0.0182 -0.0803 -0.0507 488. (0.00030) RY*( 2) H 32 s( 73.90%)p 0.35( 26.10%) -0.0005 -0.0158 0.8595 -0.4204 -0.2077 0.2029 489. (0.00017) RY*( 3) H 32 s( 9.51%)p 9.51( 90.49%) 0.0009 -0.0019 0.3084 0.8763 -0.3258 0.1754 490. (0.00009) RY*( 4) H 32 s( 15.82%)p 5.32( 84.18%) 491. (0.00004) RY*( 5) H 32 s( 1.73%)p56.93( 98.27%) 492. (0.05876) BD*( 1) C 1 - C 2 ( 48.58%) 0.6970* C 1 s( 26.74%)p 2.73( 73.11%)d 0.01( 0.15%) -0.0001 -0.5171 -0.0035 0.0027 -0.0004 0.7372 0.0020 -0.0047 -0.0057 0.4331 0.0025 -0.0019 0.0000 -0.0030 -0.0000 0.0002 0.0001 -0.0278 -0.0006 0.0001 0.0000 0.0001 -0.0000 -0.0156 -0.0005 0.0212 -0.0032 ( 51.42%) -0.7171* C 2 s( 34.94%)p 1.86( 65.03%)d 0.00( 0.03%) -0.0000 -0.5909 -0.0154 -0.0004 -0.0004 -0.7146 -0.0094 0.0074 0.0052 -0.3733 -0.0088 0.0075 0.0003 0.0023 0.0001 0.0000 -0.0000 -0.0130 0.0052 0.0000 -0.0000 0.0000 -0.0000 -0.0083 0.0004 0.0044 0.0000 493. (0.01137) BD*( 1) C 1 - C 15 ( 49.35%) 0.7025* C 1 s( 29.17%)p 2.43( 70.78%)d 0.00( 0.05%) -0.0002 -0.5398 -0.0173 0.0022 -0.0000 -0.6741 -0.0021 0.0078 0.0028 0.5032 -0.0005 -0.0042 0.0015 -0.0034 0.0002 0.0001 -0.0001 0.0168 0.0055 0.0000 -0.0001 0.0001 0.0000 -0.0017 -0.0016 0.0149 -0.0009 ( 50.65%) -0.7117* C 15 s( 27.98%)p 2.57( 71.95%)d 0.00( 0.07%) -0.0001 -0.5286 -0.0200 0.0033 0.0000 0.6831 -0.0060 -0.0073 -0.0018 -0.5027 -0.0038 0.0049 -0.0030 0.0011 0.0000 0.0000 0.0001 0.0192 0.0064 -0.0000 -0.0001 0.0001 -0.0000 0.0004 -0.0034 0.0172 -0.0016 494. (0.01472) BD*( 1) C 1 - H 31 ( 38.81%) 0.6230* C 1 s( 22.02%)p 3.54( 77.88%)d 0.00( 0.10%) 0.0001 -0.4692 0.0094 -0.0025 0.0002 -0.0186 0.0049 0.0003 0.0014 -0.5226 0.0041 -0.0016 0.0003 0.7108 0.0030 0.0047 0.0041 -0.0001 0.0002 -0.0061 0.0035 0.0247 0.0034 0.0067 0.0035 -0.0152 -0.0029 ( 61.19%) -0.7822* H 31 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0024 -0.0001 0.0022 0.0094 -0.0123 495. (0.01460) BD*( 1) C 1 - H 32 ( 38.74%) 0.6224* C 1 s( 22.10%)p 3.52( 77.80%)d 0.00( 0.10%) 0.0001 -0.4700 0.0092 -0.0026 0.0001 -0.0187 0.0058 0.0000 0.0014 -0.5332 0.0045 -0.0022 0.0002 -0.7023 -0.0031 -0.0052 -0.0042 -0.0000 0.0001 0.0062 -0.0035 -0.0248 -0.0035 0.0072 0.0036 -0.0145 -0.0028 ( 61.26%) -0.7827* H 32 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0025 -0.0001 0.0023 0.0098 0.0121 496. (0.01084) BD*( 1) C 2 - O 3 ( 65.68%) 0.8105* C 2 s( 30.09%)p 2.32( 69.80%)d 0.00( 0.11%) -0.0001 -0.5471 0.0392 0.0013 0.0020 0.0170 0.0020 -0.0020 -0.0029 0.8328 -0.0643 -0.0096 0.0018 -0.0007 0.0001 0.0000 0.0000 -0.0035 -0.0011 0.0000 0.0001 0.0001 -0.0001 0.0262 -0.0093 0.0175 0.0020 ( 34.32%) -0.5858* O 3 s( 42.98%)p 1.32( 56.56%)d 0.01( 0.45%) -0.0000 -0.6556 -0.0045 0.0082 0.0001 -0.0081 0.0007 0.0001 0.0006 -0.7519 0.0137 -0.0029 0.0017 0.0018 -0.0000 0.0000 -0.0000 -0.0011 -0.0003 -0.0000 -0.0000 0.0002 0.0000 0.0591 0.0034 0.0321 0.0020 497. (0.13443) BD*( 2) C 2 - O 3 ( 67.79%) 0.8234* C 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0003 -0.0000 0.0001 0.0001 0.0025 0.0001 -0.0001 0.0000 0.0010 0.0000 -0.0000 0.0000 0.9989 0.0192 0.0212 0.0126 -0.0001 -0.0000 -0.0023 -0.0020 -0.0355 -0.0028 0.0001 0.0001 0.0001 0.0001 ( 32.21%) -0.5675* O 3 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0004 -0.0000 0.0000 -0.0000 0.0024 -0.0001 0.0000 0.0000 0.0021 -0.0000 0.0000 -0.0000 0.9980 -0.0157 0.0060 -0.0024 0.0001 0.0000 0.0009 0.0000 0.0607 0.0007 -0.0002 0.0000 -0.0002 -0.0000 498. (0.06703) BD*( 1) C 2 - C 4 ( 52.08%) 0.7216* C 2 s( 34.91%)p 1.86( 65.04%)d 0.00( 0.04%) 0.0002 0.5908 0.0090 0.0010 0.0006 -0.6987 -0.0120 0.0059 0.0042 0.4024 0.0096 -0.0071 0.0001 0.0011 -0.0000 -0.0000 -0.0000 -0.0172 0.0023 -0.0000 0.0000 0.0000 -0.0000 0.0102 0.0008 -0.0056 0.0007 ( 47.92%) -0.6923* C 4 s( 30.53%)p 2.27( 69.40%)d 0.00( 0.07%) -0.0001 0.5525 0.0088 -0.0001 0.0002 0.7229 0.0188 -0.0080 -0.0029 -0.4135 -0.0068 0.0021 0.0013 -0.0012 -0.0000 0.0000 -0.0000 -0.0157 -0.0102 -0.0001 -0.0000 0.0000 0.0000 0.0110 0.0057 -0.0147 -0.0018 499. (0.02236) BD*( 1) C 4 - C 5 ( 48.84%) 0.6989* C 4 s( 34.41%)p 1.90( 65.52%)d 0.00( 0.07%) 0.0000 -0.5866 0.0057 -0.0004 -0.0001 0.6900 -0.0005 -0.0047 0.0012 0.4228 -0.0182 -0.0014 0.0005 -0.0016 0.0000 0.0000 0.0000 -0.0069 -0.0136 0.0001 0.0000 0.0000 0.0000 -0.0046 -0.0069 0.0192 0.0017 ( 51.16%) -0.7152* C 5 s( 34.97%)p 1.86( 64.92%)d 0.00( 0.11%) -0.0001 -0.5913 0.0050 0.0008 -0.0017 -0.7023 0.0178 0.0109 -0.0006 -0.3939 -0.0176 0.0086 -0.0029 0.0016 -0.0000 -0.0000 0.0000 -0.0176 -0.0089 0.0001 0.0000 0.0001 0.0000 -0.0032 -0.0065 0.0259 -0.0037 500. (0.02312) BD*( 1) C 4 - C 9 ( 49.16%) 0.7012* C 4 s( 34.98%)p 1.86( 64.95%)d 0.00( 0.07%) 0.0000 -0.5913 0.0094 0.0001 0.0002 -0.0092 0.0163 -0.0000 0.0001 -0.8056 0.0094 0.0054 -0.0008 0.0007 -0.0000 -0.0000 -0.0000 -0.0008 0.0002 0.0001 -0.0000 0.0000 0.0000 0.0104 0.0151 0.0196 0.0014 ( 50.84%) -0.7130* C 9 s( 35.59%)p 1.81( 64.30%)d 0.00( 0.10%) -0.0000 -0.5966 0.0043 -0.0001 -0.0015 -0.0500 0.0234 -0.0013 0.0020 0.7998 -0.0077 -0.0133 0.0025 -0.0004 -0.0000 0.0000 -0.0000 -0.0036 0.0020 0.0001 -0.0000 0.0001 0.0000 0.0156 0.0115 0.0252 -0.0032 501. (0.36792) BD*( 2) C 4 - C 9 ( 47.69%) 0.6906* C 4 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 -0.0001 -0.0000 -0.0001 -0.0000 -0.0020 -0.0000 -0.0001 -0.0000 -0.0008 -0.0000 -0.0000 -0.0000 -0.9998 0.0007 -0.0130 -0.0030 0.0000 -0.0000 0.0011 0.0027 -0.0089 -0.0078 -0.0000 0.0000 0.0001 -0.0000 ( 52.31%) -0.7233* C 9 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0018 -0.0000 -0.0001 0.0000 -0.0007 -0.0000 -0.0001 0.0000 -0.9996 -0.0115 -0.0172 -0.0028 0.0000 0.0000 0.0071 0.0021 0.0146 0.0049 0.0000 -0.0000 -0.0001 0.0000 502. (0.01502) BD*( 1) C 5 - C 6 ( 49.91%) 0.7065* C 5 s( 36.07%)p 1.77( 63.83%)d 0.00( 0.10%) -0.0000 -0.6002 0.0199 -0.0002 -0.0001 0.7099 -0.0336 -0.0070 0.0002 -0.3637 -0.0291 0.0083 -0.0011 -0.0010 0.0001 0.0000 0.0000 0.0174 0.0083 0.0001 -0.0000 -0.0000 -0.0000 -0.0042 -0.0068 0.0240 -0.0034 ( 50.09%) -0.7078* C 6 s( 35.88%)p 1.78( 64.01%)d 0.00( 0.11%) -0.0001 -0.5989 0.0093 0.0004 -0.0006 -0.6867 -0.0042 -0.0134 -0.0018 0.4081 -0.0437 0.0017 -0.0008 0.0009 0.0000 0.0000 0.0000 0.0122 0.0095 0.0001 -0.0000 0.0000 -0.0000 -0.0142 -0.0038 0.0252 -0.0043 503. (0.28654) BD*( 2) C 5 - C 6 ( 52.08%) 0.7217* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0018 0.0000 0.0000 -0.0000 0.0008 0.0000 0.0000 0.0000 0.9996 0.0111 0.0192 0.0023 0.0000 0.0000 -0.0060 -0.0061 0.0175 0.0027 -0.0000 -0.0000 -0.0000 0.0000 ( 47.92%) -0.6922* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0018 0.0000 -0.0000 0.0000 0.0008 0.0000 -0.0000 0.0000 0.9995 0.0196 -0.0172 0.0034 0.0000 0.0000 0.0165 0.0048 0.0033 -0.0019 0.0000 0.0000 -0.0000 -0.0000 504. (0.01544) BD*( 1) C 5 - H 14 ( 38.36%) 0.6194* C 5 s( 28.85%)p 2.46( 71.11%)d 0.00( 0.04%) -0.0004 0.5368 0.0194 0.0005 -0.0016 0.0211 -0.0007 -0.0034 -0.0020 -0.8429 -0.0121 -0.0013 0.0030 0.0006 0.0000 0.0000 0.0000 -0.0030 -0.0004 -0.0000 0.0000 -0.0000 -0.0000 -0.0152 -0.0099 -0.0095 -0.0031 ( 61.64%) -0.7851* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0021 0.0006 -0.0029 0.0210 -0.0000 505. (0.01676) BD*( 1) C 6 - C 7 ( 50.04%) 0.7074* C 6 s( 35.54%)p 1.81( 64.34%)d 0.00( 0.11%) 0.0000 0.5960 -0.0137 0.0001 -0.0005 -0.0444 0.0407 0.0047 0.0015 0.7996 -0.0190 0.0119 -0.0002 -0.0005 -0.0001 -0.0000 -0.0000 0.0050 -0.0025 -0.0001 0.0000 -0.0001 0.0000 -0.0179 -0.0100 -0.0253 0.0045 ( 49.96%) -0.7068* C 7 s( 35.73%)p 1.80( 64.16%)d 0.00( 0.11%) 0.0000 0.5976 -0.0114 -0.0009 0.0002 -0.0128 0.0407 -0.0049 0.0016 -0.7995 0.0194 0.0117 -0.0005 0.0006 -0.0001 0.0000 -0.0000 -0.0052 0.0013 -0.0000 0.0000 -0.0000 -0.0000 -0.0172 -0.0102 -0.0257 0.0052 506. (0.01454) BD*( 1) C 6 - H 13 ( 39.51%) 0.6286* C 6 s( 28.46%)p 2.51( 71.50%)d 0.00( 0.04%) -0.0004 0.5331 0.0191 0.0001 -0.0002 -0.7238 -0.0142 0.0020 0.0015 -0.4368 -0.0076 0.0007 0.0012 0.0016 0.0000 -0.0000 -0.0000 0.0149 0.0088 -0.0000 -0.0000 -0.0000 -0.0000 0.0076 0.0046 -0.0067 -0.0042 ( 60.49%) -0.7777* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 0.0009 0.0172 0.0109 -0.0000 507. (0.01634) BD*( 1) C 7 - C 8 ( 50.09%) 0.7078* C 7 s( 35.75%)p 1.79( 64.13%)d 0.00( 0.11%) 0.0000 0.5978 -0.0118 -0.0002 0.0004 0.6702 0.0045 -0.0124 0.0013 0.4360 -0.0444 -0.0020 -0.0009 -0.0016 0.0000 0.0000 -0.0000 0.0135 0.0098 -0.0001 0.0000 -0.0000 -0.0000 0.0125 0.0032 -0.0256 0.0049 ( 49.91%) -0.7065* C 8 s( 35.74%)p 1.80( 64.16%)d 0.00( 0.11%) 0.0001 0.5977 -0.0127 -0.0002 -0.0003 -0.6995 0.0376 -0.0071 0.0008 -0.3874 -0.0246 -0.0103 -0.0016 0.0016 -0.0000 0.0000 -0.0000 0.0176 0.0085 -0.0001 -0.0000 -0.0001 -0.0000 0.0031 0.0064 -0.0254 0.0041 508. (0.32315) BD*( 2) C 7 - C 8 ( 51.14%) 0.7151* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0018 0.0000 0.0000 0.0000 0.0007 0.0000 -0.0000 -0.0000 0.9996 0.0172 0.0156 0.0024 0.0000 0.0000 0.0165 0.0054 -0.0021 0.0030 0.0000 0.0000 -0.0000 -0.0000 ( 48.86%) -0.6990* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0000 0.0000 0.0001 0.0000 0.0018 0.0000 -0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.9996 0.0174 -0.0153 0.0021 -0.0000 -0.0000 -0.0044 -0.0049 -0.0150 -0.0041 -0.0000 -0.0000 0.0000 0.0000 509. (0.01390) BD*( 1) C 7 - H 12 ( 39.61%) 0.6294* C 7 s( 28.39%)p 2.52( 71.56%)d 0.00( 0.05%) -0.0004 0.5325 0.0191 0.0010 -0.0006 -0.7402 -0.0144 -0.0020 0.0015 0.4091 0.0081 0.0011 -0.0008 0.0011 0.0000 0.0000 -0.0000 -0.0145 -0.0084 -0.0000 -0.0000 0.0000 0.0000 0.0086 0.0055 -0.0068 -0.0044 ( 60.39%) -0.7771* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0009 0.0181 -0.0101 -0.0000 510. (0.01594) BD*( 1) C 8 - C 9 ( 50.29%) 0.7091* C 8 s( 35.72%)p 1.80( 64.16%)d 0.00( 0.12%) 0.0001 0.5975 -0.0114 -0.0004 0.0005 0.7120 -0.0358 0.0084 0.0007 -0.3640 -0.0276 -0.0101 -0.0019 -0.0011 0.0001 -0.0000 0.0000 -0.0182 -0.0079 -0.0001 0.0000 0.0000 0.0000 0.0049 0.0069 -0.0265 0.0047 ( 49.71%) -0.7051* C 9 s( 35.99%)p 1.78( 63.91%)d 0.00( 0.10%) 0.0000 0.5997 -0.0170 -0.0006 -0.0002 -0.6881 -0.0042 0.0096 -0.0012 0.4045 -0.0431 -0.0001 -0.0007 0.0010 0.0000 -0.0000 0.0000 -0.0103 -0.0101 -0.0001 0.0000 -0.0000 0.0000 0.0121 0.0051 -0.0247 0.0037 511. (0.01418) BD*( 1) C 8 - H 11 ( 39.58%) 0.6291* C 8 s( 28.42%)p 2.52( 71.53%)d 0.00( 0.04%) 0.0004 -0.5328 -0.0198 -0.0005 0.0002 0.0139 -0.0003 -0.0003 0.0005 -0.8455 -0.0166 0.0019 0.0020 0.0006 0.0000 -0.0000 -0.0000 -0.0004 0.0006 -0.0000 -0.0000 0.0000 0.0000 0.0165 0.0102 0.0066 0.0043 ( 60.42%) -0.7773* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 -0.0009 0.0001 0.0205 -0.0000 512. (0.01442) BD*( 1) C 9 - H 10 ( 39.56%) 0.6290* C 9 s( 28.29%)p 2.53( 71.66%)d 0.00( 0.05%) 0.0004 -0.5316 -0.0173 -0.0003 0.0013 -0.7223 -0.0115 0.0025 0.0028 -0.4414 -0.0015 -0.0021 0.0006 0.0016 0.0000 -0.0001 0.0000 -0.0119 -0.0103 0.0001 0.0000 0.0000 0.0000 -0.0094 -0.0038 0.0093 0.0037 ( 60.44%) -0.7774* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0010 -0.0006 0.0176 0.0109 -0.0000 513. (0.03735) BD*( 1) C 15 - C 16 ( 50.24%) 0.7088* C 15 s( 28.32%)p 2.53( 71.53%)d 0.01( 0.16%) 0.0004 0.5320 0.0099 -0.0023 0.0002 0.7281 -0.0060 -0.0099 -0.0032 0.4300 0.0022 -0.0041 0.0010 -0.0112 0.0011 -0.0002 -0.0000 0.0291 0.0005 -0.0004 -0.0003 -0.0003 -0.0001 0.0123 0.0013 -0.0235 0.0043 ( 49.76%) -0.7054* C 16 s( 30.43%)p 2.28( 69.50%)d 0.00( 0.07%) -0.0001 0.5516 -0.0002 0.0006 0.0006 -0.7405 -0.0121 0.0036 0.0008 -0.3825 -0.0109 0.0023 -0.0011 0.0050 -0.0024 0.0005 0.0002 0.0138 -0.0025 -0.0015 -0.0012 -0.0006 -0.0002 0.0152 0.0028 -0.0155 -0.0065 514. (0.01264) BD*( 1) C 15 - H 29 ( 39.07%) 0.6251* C 15 s( 21.89%)p 3.56( 78.01%)d 0.00( 0.10%) -0.0002 0.4677 -0.0118 0.0025 -0.0002 -0.0228 0.0096 0.0004 0.0002 -0.5202 0.0077 -0.0045 -0.0002 0.7132 0.0125 0.0061 0.0017 -0.0003 0.0003 0.0048 -0.0022 -0.0235 -0.0053 -0.0027 -0.0062 0.0176 0.0029 ( 60.93%) -0.7806* H 29 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0012 0.0002 -0.0004 0.0108 -0.0124 515. (0.01213) BD*( 1) C 15 - H 30 ( 39.08%) 0.6252* C 15 s( 21.86%)p 3.57( 78.05%)d 0.00( 0.10%) -0.0002 0.4673 -0.0122 0.0029 0.0000 -0.0337 0.0096 0.0004 0.0002 -0.5379 0.0076 -0.0040 0.0001 -0.6997 -0.0138 -0.0061 -0.0016 -0.0003 0.0003 -0.0048 0.0027 0.0239 0.0054 -0.0025 -0.0067 0.0165 0.0025 ( 60.92%) -0.7805* H 30 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0010 0.0002 -0.0001 0.0112 0.0124 516. (0.03894) BD*( 1) C 16 - C 17 ( 49.50%) 0.7036* C 16 s( 30.02%)p 2.33( 69.91%)d 0.00( 0.07%) 0.0000 -0.5479 0.0023 -0.0006 -0.0006 -0.6678 0.0036 -0.0006 -0.0007 0.5023 0.0073 -0.0024 0.0006 0.0267 -0.0024 0.0002 0.0001 0.0175 -0.0036 0.0010 0.0001 -0.0018 -0.0012 -0.0061 -0.0004 0.0159 0.0062 ( 50.50%) -0.7106* C 17 s( 29.64%)p 2.37( 70.20%)d 0.01( 0.17%) -0.0004 -0.5443 -0.0073 0.0043 -0.0004 0.6516 0.0019 -0.0122 0.0005 -0.5254 0.0106 0.0074 -0.0007 -0.0329 0.0005 0.0001 -0.0001 0.0337 -0.0023 0.0016 0.0001 -0.0023 0.0004 -0.0059 -0.0002 0.0224 -0.0028 517. (0.07178) BD*( 1) C 16 - O 21 ( 68.83%) 0.8296* C 16 s( 19.62%)p 4.09( 80.19%)d 0.01( 0.19%) 0.0000 0.4430 0.0019 -0.0004 -0.0012 0.0333 0.0037 -0.0002 0.0004 0.5636 0.0163 -0.0053 -0.0015 -0.6937 0.0397 0.0001 -0.0006 0.0025 0.0006 -0.0025 -0.0002 -0.0371 0.0042 -0.0157 -0.0024 0.0111 -0.0087 ( 31.17%) -0.5583* O 21 s( 30.11%)p 2.31( 69.67%)d 0.01( 0.22%) -0.0000 0.5488 -0.0018 -0.0003 -0.0001 -0.0452 0.0021 0.0009 -0.0003 -0.5245 0.0157 0.0069 -0.0002 0.6474 -0.0033 -0.0088 -0.0031 0.0016 -0.0004 -0.0003 -0.0003 -0.0288 -0.0020 -0.0098 0.0008 0.0351 0.0008 518. (0.06362) BD*( 1) C 16 - O 24 ( 68.83%) 0.8296* C 16 s( 19.89%)p 4.02( 79.92%)d 0.01( 0.19%) 0.0000 0.4460 0.0021 -0.0008 -0.0013 0.0623 0.0129 -0.0018 0.0011 0.5303 0.0157 -0.0063 -0.0014 0.7155 -0.0402 -0.0005 0.0010 0.0042 0.0027 0.0043 0.0014 0.0367 -0.0040 -0.0140 -0.0019 0.0144 -0.0086 ( 31.17%) -0.5583* O 24 s( 30.12%)p 2.31( 69.65%)d 0.01( 0.23%) -0.0000 0.5488 -0.0019 -0.0005 -0.0001 -0.0470 0.0028 -0.0001 -0.0009 -0.5172 0.0157 0.0064 -0.0000 -0.6530 0.0052 0.0088 0.0030 0.0011 -0.0013 -0.0059 0.0004 0.0308 0.0018 -0.0085 0.0002 0.0354 0.0009 519. (0.00536) BD*( 1) C 17 - H 18 ( 39.88%) 0.6315* C 17 s( 23.43%)p 3.26( 76.47%)d 0.00( 0.10%) 0.0001 -0.4841 0.0006 -0.0008 0.0005 -0.7569 0.0046 -0.0035 0.0000 -0.4358 -0.0177 0.0015 0.0002 -0.0377 -0.0019 0.0000 -0.0002 -0.0246 -0.0050 -0.0014 -0.0007 -0.0022 0.0004 -0.0047 -0.0050 0.0175 0.0006 ( 60.12%) -0.7754* H 18 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0007 -0.0001 0.0140 0.0071 0.0002 520. (0.00669) BD*( 1) C 17 - H 19 ( 39.70%) 0.6301* C 17 s( 23.46%)p 3.26( 76.43%)d 0.00( 0.11%) -0.0002 0.4844 -0.0028 0.0022 0.0001 -0.0178 -0.0163 0.0015 -0.0004 -0.5646 0.0055 -0.0037 0.0007 0.6670 0.0033 0.0023 0.0000 0.0038 0.0004 -0.0082 0.0027 -0.0262 -0.0042 -0.0069 -0.0038 0.0143 0.0018 ( 60.30%) -0.7765* H 19 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0005 0.0001 -0.0004 0.0099 -0.0120 521. (0.00595) BD*( 1) C 17 - H 20 ( 39.54%) 0.6288* C 17 s( 23.41%)p 3.27( 76.48%)d 0.00( 0.11%) -0.0002 0.4838 -0.0023 0.0019 0.0001 -0.0064 -0.0158 0.0015 -0.0005 -0.4618 0.0044 -0.0040 0.0002 -0.7424 -0.0031 -0.0030 -0.0001 0.0025 0.0003 0.0082 -0.0029 0.0226 0.0041 -0.0035 -0.0030 0.0209 0.0027 ( 60.46%) -0.7776* H 20 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0004 0.0001 -0.0003 0.0075 0.0131 522. (0.01657) BD*( 1) O 21 - C 22 ( 32.51%) 0.5702* O 21 s( 27.08%)p 2.68( 72.67%)d 0.01( 0.25%) 0.0001 -0.5199 0.0222 -0.0023 0.0001 -0.1387 0.0022 0.0018 -0.0000 -0.8094 0.0248 0.0039 -0.0009 -0.2264 -0.0206 0.0066 0.0022 -0.0125 0.0000 -0.0078 0.0000 -0.0367 -0.0012 0.0299 0.0006 -0.0005 0.0025 ( 67.49%) -0.8215* C 22 s( 20.76%)p 3.81( 79.05%)d 0.01( 0.19%) 0.0000 -0.4543 -0.0347 0.0004 0.0010 0.1564 -0.0061 -0.0014 0.0014 0.8177 -0.0281 -0.0063 0.0006 0.3072 -0.0458 -0.0023 0.0002 -0.0099 -0.0036 -0.0030 -0.0009 -0.0083 -0.0148 0.0360 0.0034 0.0139 0.0044 523. (0.02497) BD*( 1) C 22 - C 23 ( 50.02%) 0.7073* C 22 s( 28.69%)p 2.48( 71.19%)d 0.00( 0.11%) 0.0003 0.5356 0.0026 -0.0071 -0.0002 0.2726 -0.0099 -0.0022 0.0019 -0.0552 -0.0251 -0.0007 -0.0021 0.7961 -0.0011 -0.0106 0.0025 -0.0019 -0.0011 0.0158 -0.0013 -0.0126 0.0015 0.0003 0.0025 0.0266 -0.0008 ( 49.98%) -0.7069* C 23 s( 28.61%)p 2.49( 71.27%)d 0.00( 0.11%) 0.0003 0.5348 0.0037 -0.0071 -0.0001 -0.2348 -0.0041 0.0002 -0.0025 0.1605 -0.0308 -0.0013 -0.0005 -0.7942 0.0005 0.0104 -0.0030 -0.0020 -0.0011 0.0192 -0.0019 -0.0009 -0.0012 0.0004 0.0023 0.0274 -0.0011 524. (0.02907) BD*( 1) C 22 - H 27 ( 41.21%) 0.6420* C 22 s( 25.23%)p 2.96( 74.66%)d 0.00( 0.11%) 0.0001 -0.5021 0.0140 -0.0027 -0.0001 0.7416 0.0115 0.0056 0.0005 -0.4400 -0.0023 -0.0035 -0.0003 0.0531 -0.0110 0.0007 -0.0019 0.0251 0.0012 0.0042 -0.0040 0.0042 -0.0020 -0.0155 -0.0017 0.0093 0.0058 ( 58.79%) -0.7667* H 27 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0045 0.0006 -0.0160 0.0107 -0.0018 525. (0.01916) BD*( 1) C 22 - H 28 ( 40.53%) 0.6367* C 22 s( 25.36%)p 2.94( 74.55%)d 0.00( 0.09%) 0.0002 -0.5035 0.0063 -0.0045 -0.0005 -0.5913 -0.0153 -0.0070 -0.0000 -0.3599 -0.0081 -0.0051 0.0001 0.5157 -0.0000 0.0019 -0.0036 -0.0141 -0.0012 0.0166 0.0063 0.0149 -0.0013 -0.0140 0.0013 0.0001 -0.0013 ( 59.47%) -0.7712* H 28 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0029 0.0004 0.0124 0.0106 -0.0128 526. (0.01760) BD*( 1) C 23 - O 24 ( 67.49%) 0.8215* C 23 s( 20.60%)p 3.85( 79.21%)d 0.01( 0.19%) -0.0000 0.4527 0.0321 -0.0006 -0.0012 -0.4045 0.0230 0.0006 0.0010 -0.7420 0.0201 0.0054 -0.0019 0.2731 -0.0487 -0.0006 -0.0001 0.0315 0.0048 -0.0018 -0.0091 -0.0053 -0.0123 -0.0197 -0.0016 -0.0156 -0.0044 ( 32.51%) -0.5702* O 24 s( 26.52%)p 2.76( 73.22%)d 0.01( 0.26%) -0.0001 0.5145 -0.0221 0.0018 -0.0001 0.4227 -0.0068 -0.0036 0.0001 0.7230 -0.0228 -0.0029 0.0007 -0.1725 -0.0213 0.0071 0.0019 0.0318 0.0010 -0.0220 0.0003 -0.0291 -0.0010 -0.0138 0.0003 -0.0039 -0.0025 527. (0.01557) BD*( 1) C 23 - H 25 ( 40.29%) 0.6347* C 23 s( 25.41%)p 2.93( 74.50%)d 0.00( 0.09%) 0.0002 -0.5040 0.0024 -0.0056 -0.0005 0.2361 0.0080 0.0015 0.0000 -0.6332 -0.0193 -0.0070 -0.0002 -0.5364 -0.0013 -0.0018 0.0037 0.0165 -0.0014 0.0053 0.0052 -0.0225 -0.0023 0.0087 0.0020 -0.0028 -0.0004 ( 59.71%) -0.7727* H 25 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0018 0.0003 -0.0029 0.0155 0.0132 528. (0.02958) BD*( 1) C 23 - H 26 ( 41.08%) 0.6409* C 23 s( 25.39%)p 2.93( 74.51%)d 0.00( 0.11%) 0.0001 -0.5036 0.0174 -0.0014 -0.0002 -0.8502 -0.0079 -0.0063 -0.0001 0.1348 0.0098 -0.0001 0.0010 -0.0605 0.0142 -0.0012 0.0025 0.0111 0.0008 0.0001 -0.0023 -0.0062 0.0042 -0.0273 -0.0013 0.0104 0.0049 ( 58.92%) -0.7676* H 26 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0046 0.0004 0.0187 -0.0019 0.0023 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 89.8 210.1 -- -- -- 90.2 27.8 2.4 6. BD ( 2) C 2 - O 3 89.9 269.0 0.1 23.8 90.0 0.2 40.7 90.0 7. BD ( 1) C 2 - C 4 89.9 148.8 89.9 150.0 1.2 90.1 330.3 1.5 9. BD ( 1) C 4 - C 9 90.0 91.6 90.0 90.5 1.1 -- -- -- 10. BD ( 2) C 4 - C 9 90.0 91.6 0.1 22.1 90.0 0.1 21.4 90.0 11. BD ( 1) C 5 - C 6 89.9 151.1 89.9 150.1 1.0 90.1 332.6 1.6 12. BD ( 2) C 5 - C 6 89.9 151.1 0.1 22.9 90.0 0.1 22.8 90.0 13. BD ( 1) C 5 - H 14 90.0 272.2 90.0 271.0 1.2 -- -- -- 14. BD ( 1) C 6 - C 7 90.0 91.1 90.0 89.8 1.3 -- -- -- 16. BD ( 1) C 7 - C 8 90.1 31.0 -- -- -- 89.9 212.4 1.4 17. BD ( 2) C 7 - C 8 90.1 31.0 0.1 21.3 90.0 0.1 21.6 90.0 19. BD ( 1) C 8 - C 9 90.1 331.1 90.1 329.5 1.6 89.9 152.2 1.1 22. BD ( 1) C 15 - C 16 90.7 29.4 90.7 31.2 1.8 89.8 207.7 1.8 24. BD ( 1) C 15 - H 30 142.4 267.4 143.4 267.5 1.0 -- -- -- 25. BD ( 1) C 16 - C 17 92.1 321.2 91.7 322.7 1.5 -- -- -- 26. BD ( 1) C 16 - O 21 141.9 85.7 138.7 86.3 3.2 -- -- -- 27. BD ( 1) C 16 - O 24 36.3 84.9 38.8 82.1 3.0 142.0 264.8 1.8 31. BD ( 1) O 21 - C 22 71.3 79.9 73.3 80.2 2.0 108.0 259.1 1.0 32. BD ( 1) C 22 - C 23 19.2 337.3 19.3 342.4 1.7 160.9 152.1 1.7 33. BD ( 1) C 22 - H 27 92.6 147.8 92.7 149.6 1.8 -- -- -- 35. BD ( 1) C 23 - O 24 74.1 239.7 74.6 242.1 2.4 102.8 59.4 3.1 37. BD ( 1) C 23 - H 26 86.8 352.7 87.1 350.4 2.3 -- -- -- 54. LP ( 1) O 3 -- -- 89.9 269.8 -- -- -- -- 55. LP ( 2) O 3 -- -- 89.9 179.6 -- -- -- -- 56. LP ( 1) O 21 -- -- 164.1 262.8 -- -- -- -- 57. LP ( 2) O 21 -- -- 89.0 171.9 -- -- -- -- 58. LP ( 1) O 24 -- -- 28.5 196.0 -- -- -- -- 59. LP ( 2) O 24 -- -- 70.0 331.5 -- -- -- -- 497. BD*( 2) C 2 - O 3 89.9 269.0 0.1 23.8 90.0 0.2 40.7 90.0 501. BD*( 2) C 4 - C 9 90.0 91.6 0.1 22.1 90.0 0.1 21.4 90.0 503. BD*( 2) C 5 - C 6 89.9 151.1 0.1 22.9 90.0 0.1 22.8 90.0 508. BD*( 2) C 7 - C 8 90.1 31.0 0.1 21.3 90.0 0.1 21.6 90.0 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 /104. RY*( 1) O 3 0.71 1.55 0.030 1. BD ( 1) C 1 - C 2 /126. RY*( 1) C 4 0.57 1.98 0.030 1. BD ( 1) C 1 - C 2 /127. RY*( 2) C 4 1.48 1.92 0.048 1. BD ( 1) C 1 - C 2 /283. RY*( 1) C 15 0.89 1.46 0.032 1. BD ( 1) C 1 - C 2 /493. BD*( 1) C 1 - C 15 0.84 1.03 0.026 1. BD ( 1) C 1 - C 2 /496. BD*( 1) C 2 - O 3 0.87 1.23 0.029 1. BD ( 1) C 1 - C 2 /499. BD*( 1) C 4 - C 5 2.13 1.19 0.045 1. BD ( 1) C 1 - C 2 /513. BD*( 1) C 15 - C 16 1.78 1.02 0.038 2. BD ( 1) C 1 - C 15 / 82. RY*( 1) C 2 0.78 1.64 0.032 2. BD ( 1) C 1 - C 15 /306. RY*( 2) C 16 1.27 1.74 0.042 2. BD ( 1) C 1 - C 15 /492. BD*( 1) C 1 - C 2 0.91 1.00 0.027 2. BD ( 1) C 1 - C 15 /494. BD*( 1) C 1 - H 31 0.68 1.00 0.023 2. BD ( 1) C 1 - C 15 /495. BD*( 1) C 1 - H 32 0.68 1.00 0.023 2. BD ( 1) C 1 - C 15 /498. BD*( 1) C 2 - C 4 2.50 1.04 0.046 2. BD ( 1) C 1 - C 15 /513. BD*( 1) C 15 - C 16 0.81 1.00 0.025 2. BD ( 1) C 1 - C 15 /514. BD*( 1) C 15 - H 29 0.52 1.02 0.020 2. BD ( 1) C 1 - C 15 /515. BD*( 1) C 15 - H 30 0.52 1.02 0.021 2. BD ( 1) C 1 - C 15 /516. BD*( 1) C 16 - C 17 2.36 0.98 0.043 3. BD ( 1) C 1 - H 31 /284. RY*( 2) C 15 0.83 1.31 0.030 3. BD ( 1) C 1 - H 31 /496. BD*( 1) C 2 - O 3 2.07 1.10 0.043 3. BD ( 1) C 1 - H 31 /497. BD*( 2) C 2 - O 3 5.31 0.51 0.048 3. BD ( 1) C 1 - H 31 /514. BD*( 1) C 15 - H 29 2.71 0.90 0.044 4. BD ( 1) C 1 - H 32 /284. RY*( 2) C 15 0.68 1.31 0.027 4. BD ( 1) C 1 - H 32 /496. BD*( 1) C 2 - O 3 2.13 1.10 0.043 4. BD ( 1) C 1 - H 32 /497. BD*( 2) C 2 - O 3 5.20 0.51 0.047 4. BD ( 1) C 1 - H 32 /515. BD*( 1) C 15 - H 30 2.69 0.91 0.044 5. BD ( 1) C 2 - O 3 / 82. RY*( 1) C 2 1.72 2.11 0.054 5. BD ( 1) C 2 - O 3 /127. RY*( 2) C 4 0.80 2.36 0.039 5. BD ( 1) C 2 - O 3 /492. BD*( 1) C 1 - C 2 0.85 1.47 0.032 5. BD ( 1) C 2 - O 3 /498. BD*( 1) C 2 - C 4 1.08 1.50 0.036 5. BD ( 1) C 2 - O 3 /500. BD*( 1) C 4 - C 9 1.32 1.64 0.042 6. BD ( 2) C 2 - O 3 /494. BD*( 1) C 1 - H 31 1.53 0.77 0.031 6. BD ( 2) C 2 - O 3 /495. BD*( 1) C 1 - H 32 1.50 0.77 0.030 6. BD ( 2) C 2 - O 3 /501. BD*( 2) C 4 - C 9 4.77 0.40 0.043 7. BD ( 1) C 2 - C 4 / 61. RY*( 2) C 1 1.10 1.63 0.038 7. BD ( 1) C 2 - C 4 /104. RY*( 1) O 3 1.09 1.57 0.037 7. BD ( 1) C 2 - C 4 /148. RY*( 1) C 5 1.42 1.95 0.047 7. BD ( 1) C 2 - C 4 /236. RY*( 1) C 9 1.09 1.95 0.041 7. BD ( 1) C 2 - C 4 /283. RY*( 1) C 15 0.59 1.48 0.027 7. BD ( 1) C 2 - C 4 /493. BD*( 1) C 1 - C 15 1.19 1.05 0.032 7. BD ( 1) C 2 - C 4 /496. BD*( 1) C 2 - O 3 0.81 1.25 0.028 7. BD ( 1) C 2 - C 4 /499. BD*( 1) C 4 - C 5 1.85 1.21 0.042 7. BD ( 1) C 2 - C 4 /500. BD*( 1) C 4 - C 9 2.15 1.21 0.046 7. BD ( 1) C 2 - C 4 /502. BD*( 1) C 5 - C 6 2.41 1.23 0.049 7. BD ( 1) C 2 - C 4 /510. BD*( 1) C 8 - C 9 2.16 1.22 0.046 8. BD ( 1) C 4 - C 5 / 82. RY*( 1) C 2 1.53 1.73 0.046 8. BD ( 1) C 4 - C 5 /170. RY*( 1) C 6 1.40 1.95 0.047 8. BD ( 1) C 4 - C 5 /171. RY*( 2) C 6 1.44 2.04 0.049 8. BD ( 1) C 4 - C 5 /236. RY*( 1) C 9 0.76 1.99 0.035 8. BD ( 1) C 4 - C 5 /237. RY*( 2) C 9 0.58 2.24 0.032 8. BD ( 1) C 4 - C 5 /239. RY*( 4) C 9 0.57 2.62 0.035 8. BD ( 1) C 4 - C 5 /492. BD*( 1) C 1 - C 2 1.98 1.09 0.042 8. BD ( 1) C 4 - C 5 /498. BD*( 1) C 2 - C 4 1.77 1.12 0.040 8. BD ( 1) C 4 - C 5 /500. BD*( 1) C 4 - C 9 3.80 1.25 0.062 8. BD ( 1) C 4 - C 5 /502. BD*( 1) C 5 - C 6 2.76 1.27 0.053 8. BD ( 1) C 4 - C 5 /504. BD*( 1) C 5 - H 14 1.01 1.14 0.030 8. BD ( 1) C 4 - C 5 /506. BD*( 1) C 6 - H 13 2.39 1.12 0.046 8. BD ( 1) C 4 - C 5 /512. BD*( 1) C 9 - H 10 2.73 1.12 0.050 9. BD ( 1) C 4 - C 9 / 61. RY*( 2) C 1 0.53 1.68 0.027 9. BD ( 1) C 4 - C 9 / 83. RY*( 2) C 2 0.88 2.25 0.040 9. BD ( 1) C 4 - C 9 /148. RY*( 1) C 5 1.17 2.01 0.043 9. BD ( 1) C 4 - C 9 /214. RY*( 1) C 8 1.58 1.95 0.050 9. BD ( 1) C 4 - C 9 /215. RY*( 2) C 8 1.45 2.02 0.049 9. BD ( 1) C 4 - C 9 /496. BD*( 1) C 2 - O 3 1.68 1.30 0.042 9. BD ( 1) C 4 - C 9 /498. BD*( 1) C 2 - C 4 1.57 1.13 0.038 9. BD ( 1) C 4 - C 9 /499. BD*( 1) C 4 - C 5 3.91 1.26 0.063 9. BD ( 1) C 4 - C 9 /504. BD*( 1) C 5 - H 14 2.25 1.15 0.045 9. BD ( 1) C 4 - C 9 /510. BD*( 1) C 8 - C 9 2.97 1.27 0.055 9. BD ( 1) C 4 - C 9 /511. BD*( 1) C 8 - H 11 2.29 1.13 0.046 9. BD ( 1) C 4 - C 9 /512. BD*( 1) C 9 - H 10 1.11 1.13 0.032 10. BD ( 2) C 4 - C 9 /151. RY*( 4) C 5 1.52 0.81 0.035 10. BD ( 2) C 4 - C 9 /216. RY*( 3) C 8 1.09 0.70 0.027 10. BD ( 2) C 4 - C 9 /497. BD*( 2) C 2 - O 3 18.34 0.28 0.067 10. BD ( 2) C 4 - C 9 /503. BD*( 2) C 5 - C 6 19.77 0.29 0.069 10. BD ( 2) C 4 - C 9 /508. BD*( 2) C 7 - C 8 18.85 0.28 0.065 11. BD ( 1) C 5 - C 6 /126. RY*( 1) C 4 2.14 2.06 0.059 11. BD ( 1) C 5 - C 6 /192. RY*( 1) C 7 1.22 1.97 0.044 11. BD ( 1) C 5 - C 6 /193. RY*( 2) C 7 1.31 2.03 0.046 11. BD ( 1) C 5 - C 6 /498. BD*( 1) C 2 - C 4 2.98 1.13 0.052 11. BD ( 1) C 5 - C 6 /499. BD*( 1) C 4 - C 5 3.15 1.27 0.056 11. BD ( 1) C 5 - C 6 /504. BD*( 1) C 5 - H 14 1.13 1.15 0.032 11. BD ( 1) C 5 - C 6 /505. BD*( 1) C 6 - C 7 2.76 1.27 0.053 11. BD ( 1) C 5 - C 6 /506. BD*( 1) C 6 - H 13 0.99 1.14 0.030 11. BD ( 1) C 5 - C 6 /509. BD*( 1) C 7 - H 12 2.44 1.13 0.047 12. BD ( 2) C 5 - C 6 /195. RY*( 4) C 7 1.03 0.72 0.027 12. BD ( 2) C 5 - C 6 /501. BD*( 2) C 4 - C 9 19.40 0.28 0.066 12. BD ( 2) C 5 - C 6 /508. BD*( 2) C 7 - C 8 21.89 0.28 0.070 13. BD ( 1) C 5 - H 14 /126. RY*( 1) C 4 0.98 1.86 0.038 13. BD ( 1) C 5 - H 14 /127. RY*( 2) C 4 0.60 1.80 0.030 13. BD ( 1) C 5 - H 14 /128. RY*( 3) C 4 1.05 2.34 0.045 13. BD ( 1) C 5 - H 14 /170. RY*( 1) C 6 1.26 1.77 0.042 13. BD ( 1) C 5 - H 14 /499. BD*( 1) C 4 - C 5 0.77 1.07 0.026 13. BD ( 1) C 5 - H 14 /500. BD*( 1) C 4 - C 9 4.62 1.07 0.063 13. BD ( 1) C 5 - H 14 /502. BD*( 1) C 5 - C 6 0.70 1.09 0.025 13. BD ( 1) C 5 - H 14 /505. BD*( 1) C 6 - C 7 3.84 1.07 0.057 13. BD ( 1) C 5 - H 14 /506. BD*( 1) C 6 - H 13 0.56 0.94 0.021 14. BD ( 1) C 6 - C 7 /148. RY*( 1) C 5 0.82 2.01 0.036 14. BD ( 1) C 6 - C 7 /149. RY*( 2) C 5 2.00 1.79 0.054 14. BD ( 1) C 6 - C 7 /214. RY*( 1) C 8 1.21 1.95 0.043 14. BD ( 1) C 6 - C 7 /215. RY*( 2) C 8 1.37 2.02 0.047 14. BD ( 1) C 6 - C 7 /502. BD*( 1) C 5 - C 6 2.78 1.28 0.053 14. BD ( 1) C 6 - C 7 /504. BD*( 1) C 5 - H 14 2.54 1.15 0.048 14. BD ( 1) C 6 - C 7 /506. BD*( 1) C 6 - H 13 0.95 1.13 0.029 14. BD ( 1) C 6 - C 7 /507. BD*( 1) C 7 - C 8 2.66 1.27 0.052 14. BD ( 1) C 6 - C 7 /509. BD*( 1) C 7 - H 12 0.93 1.13 0.029 14. BD ( 1) C 6 - C 7 /511. BD*( 1) C 8 - H 11 2.53 1.13 0.048 15. BD ( 1) C 6 - H 13 /148. RY*( 1) C 5 1.59 1.83 0.048 15. BD ( 1) C 6 - H 13 /152. RY*( 5) C 5 0.67 2.80 0.039 15. BD ( 1) C 6 - H 13 /192. RY*( 1) C 7 1.39 1.78 0.045 15. BD ( 1) C 6 - H 13 /499. BD*( 1) C 4 - C 5 3.87 1.08 0.058 15. BD ( 1) C 6 - H 13 /502. BD*( 1) C 5 - C 6 0.65 1.10 0.024 15. BD ( 1) C 6 - H 13 /505. BD*( 1) C 6 - C 7 0.56 1.08 0.022 15. BD ( 1) C 6 - H 13 /507. BD*( 1) C 7 - C 8 3.77 1.09 0.057 16. BD ( 1) C 7 - C 8 /170. RY*( 1) C 6 1.36 1.97 0.046 16. BD ( 1) C 7 - C 8 /171. RY*( 2) C 6 1.30 2.05 0.046 16. BD ( 1) C 7 - C 8 /236. RY*( 1) C 9 1.26 2.01 0.045 16. BD ( 1) C 7 - C 8 /237. RY*( 2) C 9 1.35 2.25 0.049 16. BD ( 1) C 7 - C 8 /505. BD*( 1) C 6 - C 7 2.65 1.27 0.052 16. BD ( 1) C 7 - C 8 /506. BD*( 1) C 6 - H 13 2.46 1.14 0.047 16. BD ( 1) C 7 - C 8 /509. BD*( 1) C 7 - H 12 0.93 1.14 0.029 16. BD ( 1) C 7 - C 8 /510. BD*( 1) C 8 - C 9 2.82 1.28 0.054 16. BD ( 1) C 7 - C 8 /511. BD*( 1) C 8 - H 11 1.00 1.13 0.030 16. BD ( 1) C 7 - C 8 /512. BD*( 1) C 9 - H 10 2.57 1.14 0.048 17. BD ( 2) C 7 - C 8 /172. RY*( 3) C 6 1.52 0.74 0.033 17. BD ( 2) C 7 - C 8 /238. RY*( 3) C 9 0.97 0.72 0.026 17. BD ( 2) C 7 - C 8 /501. BD*( 2) C 4 - C 9 21.73 0.28 0.070 17. BD ( 2) C 7 - C 8 /503. BD*( 2) C 5 - C 6 17.72 0.29 0.065 18. BD ( 1) C 7 - H 12 /170. RY*( 1) C 6 1.48 1.78 0.046 18. BD ( 1) C 7 - H 12 /214. RY*( 1) C 8 1.54 1.77 0.047 18. BD ( 1) C 7 - H 12 /502. BD*( 1) C 5 - C 6 3.72 1.10 0.057 18. BD ( 1) C 7 - H 12 /505. BD*( 1) C 6 - C 7 0.54 1.09 0.022 18. BD ( 1) C 7 - H 12 /507. BD*( 1) C 7 - C 8 0.56 1.09 0.022 18. BD ( 1) C 7 - H 12 /510. BD*( 1) C 8 - C 9 3.87 1.09 0.058 19. BD ( 1) C 8 - C 9 /126. RY*( 1) C 4 0.50 2.06 0.029 19. BD ( 1) C 8 - C 9 /127. RY*( 2) C 4 1.93 2.00 0.056 19. BD ( 1) C 8 - C 9 /192. RY*( 1) C 7 1.23 1.97 0.044 19. BD ( 1) C 8 - C 9 /193. RY*( 2) C 7 1.24 2.03 0.045 19. BD ( 1) C 8 - C 9 /498. BD*( 1) C 2 - C 4 3.43 1.14 0.056 19. BD ( 1) C 8 - C 9 /500. BD*( 1) C 4 - C 9 3.36 1.27 0.058 19. BD ( 1) C 8 - C 9 /507. BD*( 1) C 7 - C 8 2.81 1.27 0.053 19. BD ( 1) C 8 - C 9 /509. BD*( 1) C 7 - H 12 2.45 1.14 0.047 19. BD ( 1) C 8 - C 9 /511. BD*( 1) C 8 - H 11 0.98 1.13 0.030 19. BD ( 1) C 8 - C 9 /512. BD*( 1) C 9 - H 10 1.05 1.14 0.031 20. BD ( 1) C 8 - H 11 /192. RY*( 1) C 7 1.45 1.78 0.046 20. BD ( 1) C 8 - H 11 /236. RY*( 1) C 9 1.47 1.82 0.046 20. BD ( 1) C 8 - H 11 /240. RY*( 5) C 9 0.52 2.33 0.031 20. BD ( 1) C 8 - H 11 /500. BD*( 1) C 4 - C 9 3.87 1.08 0.058 20. BD ( 1) C 8 - H 11 /505. BD*( 1) C 6 - C 7 3.77 1.09 0.057 20. BD ( 1) C 8 - H 11 /507. BD*( 1) C 7 - C 8 0.61 1.09 0.023 20. BD ( 1) C 8 - H 11 /510. BD*( 1) C 8 - C 9 0.59 1.09 0.023 21. BD ( 1) C 9 - H 10 /126. RY*( 1) C 4 1.67 1.88 0.050 21. BD ( 1) C 9 - H 10 /131. RY*( 6) C 4 0.85 3.22 0.047 21. BD ( 1) C 9 - H 10 /214. RY*( 1) C 8 1.30 1.77 0.043 21. BD ( 1) C 9 - H 10 /499. BD*( 1) C 4 - C 5 4.30 1.09 0.061 21. BD ( 1) C 9 - H 10 /500. BD*( 1) C 4 - C 9 0.72 1.09 0.025 21. BD ( 1) C 9 - H 10 /507. BD*( 1) C 7 - C 8 3.77 1.09 0.057 21. BD ( 1) C 9 - H 10 /510. BD*( 1) C 8 - C 9 0.66 1.10 0.024 21. BD ( 1) C 9 - H 10 /511. BD*( 1) C 8 - H 11 0.51 0.95 0.020 22. BD ( 1) C 15 - C 16 / 60. RY*( 1) C 1 1.14 1.53 0.037 22. BD ( 1) C 15 - C 16 /327. RY*( 1) C 17 1.23 1.41 0.037 22. BD ( 1) C 15 - C 16 /364. RY*( 1) O 21 0.56 1.58 0.027 22. BD ( 1) C 15 - C 16 /431. RY*( 2) O 24 0.53 1.48 0.025 22. BD ( 1) C 15 - C 16 /492. BD*( 1) C 1 - C 2 1.49 1.02 0.035 22. BD ( 1) C 15 - C 16 /493. BD*( 1) C 1 - C 15 1.05 1.02 0.029 22. BD ( 1) C 15 - C 16 /516. BD*( 1) C 16 - C 17 0.75 1.00 0.025 22. BD ( 1) C 15 - C 16 /519. BD*( 1) C 17 - H 18 1.42 1.03 0.034 22. BD ( 1) C 15 - C 16 /522. BD*( 1) O 21 - C 22 1.10 0.91 0.028 22. BD ( 1) C 15 - C 16 /526. BD*( 1) C 23 - O 24 2.01 0.91 0.038 23. BD ( 1) C 15 - H 29 / 62. RY*( 3) C 1 0.53 1.45 0.025 23. BD ( 1) C 15 - H 29 /307. RY*( 3) C 16 0.53 1.66 0.027 23. BD ( 1) C 15 - H 29 /494. BD*( 1) C 1 - H 31 3.03 0.87 0.046 23. BD ( 1) C 15 - H 29 /517. BD*( 1) C 16 - O 21 5.70 0.75 0.059 24. BD ( 1) C 15 - H 30 / 62. RY*( 3) C 1 0.54 1.45 0.025 24. BD ( 1) C 15 - H 30 /495. BD*( 1) C 1 - H 32 3.04 0.87 0.046 24. BD ( 1) C 15 - H 30 /518. BD*( 1) C 16 - O 24 5.35 0.76 0.057 25. BD ( 1) C 16 - C 17 /285. RY*( 3) C 15 1.42 1.51 0.042 25. BD ( 1) C 16 - C 17 /364. RY*( 1) O 21 0.63 1.59 0.028 25. BD ( 1) C 16 - C 17 /430. RY*( 1) O 24 0.52 1.47 0.025 25. BD ( 1) C 16 - C 17 /493. BD*( 1) C 1 - C 15 2.26 1.03 0.043 25. BD ( 1) C 16 - C 17 /513. BD*( 1) C 15 - C 16 0.97 1.02 0.028 25. BD ( 1) C 16 - C 17 /522. BD*( 1) O 21 - C 22 1.11 0.92 0.028 26. BD ( 1) C 16 - O 21 /386. RY*( 1) C 22 0.76 1.64 0.032 26. BD ( 1) C 16 - O 21 /387. RY*( 2) C 22 0.50 1.87 0.027 26. BD ( 1) C 16 - O 21 /388. RY*( 3) C 22 0.54 2.05 0.030 26. BD ( 1) C 16 - O 21 /514. BD*( 1) C 15 - H 29 1.13 1.22 0.033 26. BD ( 1) C 16 - O 21 /518. BD*( 1) C 16 - O 24 0.65 1.09 0.024 26. BD ( 1) C 16 - O 21 /520. BD*( 1) C 17 - H 19 1.16 1.22 0.034 26. BD ( 1) C 16 - O 21 /525. BD*( 1) C 22 - H 28 0.56 1.20 0.023 27. BD ( 1) C 16 - O 24 /284. RY*( 2) C 15 0.55 1.64 0.027 27. BD ( 1) C 16 - O 24 /305. RY*( 1) C 16 0.61 1.70 0.029 27. BD ( 1) C 16 - O 24 /408. RY*( 1) C 23 0.78 1.66 0.032 27. BD ( 1) C 16 - O 24 /409. RY*( 2) C 23 0.81 1.88 0.035 27. BD ( 1) C 16 - O 24 /515. BD*( 1) C 15 - H 30 1.16 1.23 0.034 27. BD ( 1) C 16 - O 24 /517. BD*( 1) C 16 - O 21 0.77 1.09 0.026 27. BD ( 1) C 16 - O 24 /521. BD*( 1) C 17 - H 20 1.04 1.23 0.032 27. BD ( 1) C 16 - O 24 /527. BD*( 1) C 23 - H 25 0.86 1.21 0.029 28. BD ( 1) C 17 - H 18 /306. RY*( 2) C 16 0.94 1.63 0.035 28. BD ( 1) C 17 - H 18 /513. BD*( 1) C 15 - C 16 3.49 0.89 0.050 28. BD ( 1) C 17 - H 18 /518. BD*( 1) C 16 - O 24 0.61 0.77 0.020 29. BD ( 1) C 17 - H 19 /517. BD*( 1) C 16 - O 21 5.09 0.76 0.056 30. BD ( 1) C 17 - H 20 /306. RY*( 2) C 16 0.68 1.63 0.030 30. BD ( 1) C 17 - H 20 /518. BD*( 1) C 16 - O 24 5.36 0.77 0.058 31. BD ( 1) O 21 - C 22 /305. RY*( 1) C 16 2.10 1.67 0.053 31. BD ( 1) O 21 - C 22 /513. BD*( 1) C 15 - C 16 0.95 1.19 0.030 31. BD ( 1) O 21 - C 22 /516. BD*( 1) C 16 - C 17 0.68 1.17 0.025 31. BD ( 1) O 21 - C 22 /518. BD*( 1) C 16 - O 24 1.88 1.07 0.041 31. BD ( 1) O 21 - C 22 /526. BD*( 1) C 23 - O 24 1.08 1.08 0.031 31. BD ( 1) O 21 - C 22 /527. BD*( 1) C 23 - H 25 0.90 1.18 0.029 32. BD ( 1) C 22 - C 23 /513. BD*( 1) C 15 - C 16 0.58 1.02 0.022 33. BD ( 1) C 22 - H 27 /364. RY*( 1) O 21 0.86 1.48 0.032 33. BD ( 1) C 22 - H 27 /517. BD*( 1) C 16 - O 21 1.09 0.79 0.027 33. BD ( 1) C 22 - H 27 /527. BD*( 1) C 23 - H 25 0.61 0.91 0.021 33. BD ( 1) C 22 - H 27 /528. BD*( 1) C 23 - H 26 1.97 0.89 0.038 34. BD ( 1) C 22 - H 28 /517. BD*( 1) C 16 - O 21 2.06 0.79 0.037 34. BD ( 1) C 22 - H 28 /526. BD*( 1) C 23 - O 24 1.48 0.81 0.031 34. BD ( 1) C 22 - H 28 /528. BD*( 1) C 23 - H 26 0.62 0.90 0.021 35. BD ( 1) C 23 - O 24 /305. RY*( 1) C 16 2.34 1.67 0.056 35. BD ( 1) C 23 - O 24 /513. BD*( 1) C 15 - C 16 1.74 1.19 0.041 35. BD ( 1) C 23 - O 24 /517. BD*( 1) C 16 - O 21 1.83 1.06 0.040 35. BD ( 1) C 23 - O 24 /522. BD*( 1) O 21 - C 22 1.19 1.09 0.032 35. BD ( 1) C 23 - O 24 /525. BD*( 1) C 22 - H 28 0.97 1.18 0.030 36. BD ( 1) C 23 - H 25 /431. RY*( 2) O 24 0.58 1.38 0.025 36. BD ( 1) C 23 - H 25 /518. BD*( 1) C 16 - O 24 2.49 0.80 0.040 36. BD ( 1) C 23 - H 25 /522. BD*( 1) O 21 - C 22 1.45 0.82 0.031 36. BD ( 1) C 23 - H 25 /524. BD*( 1) C 22 - H 27 0.63 0.91 0.021 37. BD ( 1) C 23 - H 26 /430. RY*( 1) O 24 0.75 1.37 0.029 37. BD ( 1) C 23 - H 26 /518. BD*( 1) C 16 - O 24 0.69 0.80 0.021 37. BD ( 1) C 23 - H 26 /524. BD*( 1) C 22 - H 27 1.90 0.90 0.037 37. BD ( 1) C 23 - H 26 /525. BD*( 1) C 22 - H 28 0.57 0.91 0.020 38. CR ( 1) C 1 / 83. RY*( 2) C 2 1.13 11.58 0.102 38. CR ( 1) C 1 /482. RY*( 1) H 31 0.57 11.31 0.072 38. CR ( 1) C 1 /487. RY*( 1) H 32 0.59 11.35 0.073 39. CR ( 1) C 2 / 60. RY*( 1) C 1 0.62 11.03 0.074 39. CR ( 1) C 2 /126. RY*( 1) C 4 0.80 11.48 0.086 39. CR ( 1) C 2 /500. BD*( 1) C 4 - C 9 0.70 10.69 0.078 40. CR ( 1) O 3 / 82. RY*( 1) C 2 6.31 19.88 0.318 40. CR ( 1) O 3 /498. BD*( 1) C 2 - C 4 0.54 19.27 0.093 41. CR ( 1) C 4 / 83. RY*( 2) C 2 1.12 11.59 0.102 41. CR ( 1) C 4 /149. RY*( 2) C 5 1.54 11.12 0.117 41. CR ( 1) C 4 /237. RY*( 2) C 9 0.99 11.59 0.096 41. CR ( 1) C 4 /502. BD*( 1) C 5 - C 6 0.67 10.62 0.076 41. CR ( 1) C 4 /510. BD*( 1) C 8 - C 9 0.67 10.61 0.076 42. CR ( 1) C 5 /127. RY*( 2) C 4 1.87 11.32 0.130 42. CR ( 1) C 5 /171. RY*( 2) C 6 1.50 11.38 0.117 42. CR ( 1) C 5 /498. BD*( 1) C 2 - C 4 0.66 10.46 0.075 42. CR ( 1) C 5 /500. BD*( 1) C 4 - C 9 0.88 10.59 0.087 42. CR ( 1) C 5 /505. BD*( 1) C 6 - C 7 0.74 10.59 0.080 43. CR ( 1) C 6 /149. RY*( 2) C 5 1.10 11.12 0.099 43. CR ( 1) C 6 /193. RY*( 2) C 7 1.50 11.36 0.117 43. CR ( 1) C 6 /499. BD*( 1) C 4 - C 5 0.75 10.60 0.080 43. CR ( 1) C 6 /507. BD*( 1) C 7 - C 8 0.69 10.60 0.077 44. CR ( 1) C 7 /171. RY*( 2) C 6 1.50 11.38 0.117 44. CR ( 1) C 7 /215. RY*( 2) C 8 1.40 11.36 0.112 44. CR ( 1) C 7 /502. BD*( 1) C 5 - C 6 0.70 10.62 0.077 44. CR ( 1) C 7 /510. BD*( 1) C 8 - C 9 0.73 10.61 0.079 45. CR ( 1) C 8 /193. RY*( 2) C 7 1.48 11.36 0.116 45. CR ( 1) C 8 /237. RY*( 2) C 9 1.63 11.58 0.123 45. CR ( 1) C 8 /500. BD*( 1) C 4 - C 9 0.78 10.60 0.082 45. CR ( 1) C 8 /505. BD*( 1) C 6 - C 7 0.70 10.60 0.077 46. CR ( 1) C 9 /126. RY*( 1) C 4 1.32 11.39 0.110 46. CR ( 1) C 9 /127. RY*( 2) C 4 0.94 11.33 0.092 46. CR ( 1) C 9 /215. RY*( 2) C 8 1.65 11.36 0.122 46. CR ( 1) C 9 /498. BD*( 1) C 2 - C 4 0.77 10.47 0.082 46. CR ( 1) C 9 /499. BD*( 1) C 4 - C 5 0.80 10.60 0.082 46. CR ( 1) C 9 /507. BD*( 1) C 7 - C 8 0.72 10.60 0.079 47. CR ( 1) C 15 / 61. RY*( 2) C 1 0.56 11.00 0.070 47. CR ( 1) C 15 /307. RY*( 3) C 16 1.58 11.19 0.119 48. CR ( 1) C 16 /283. RY*( 1) C 15 0.78 10.99 0.083 48. CR ( 1) C 16 /329. RY*( 3) C 17 0.74 10.95 0.080 48. CR ( 1) C 16 /517. BD*( 1) C 16 - O 21 0.69 10.42 0.077 48. CR ( 1) C 16 /518. BD*( 1) C 16 - O 24 0.61 10.43 0.072 48. CR ( 1) C 16 /522. BD*( 1) O 21 - C 22 0.78 10.45 0.081 48. CR ( 1) C 16 /526. BD*( 1) C 23 - O 24 0.83 10.44 0.083 49. CR ( 1) C 17 /306. RY*( 2) C 16 1.53 11.14 0.117 49. CR ( 1) C 17 /307. RY*( 3) C 16 0.54 11.19 0.069 49. CR ( 1) C 17 /349. RY*( 1) H 18 0.56 11.15 0.071 49. CR ( 1) C 17 /359. RY*( 1) H 20 0.51 11.04 0.067 50. CR ( 1) O 21 /305. RY*( 1) C 16 1.81 19.80 0.170 50. CR ( 1) O 21 /306. RY*( 2) C 16 1.12 20.05 0.134 50. CR ( 1) O 21 /386. RY*( 1) C 22 1.31 19.75 0.144 51. CR ( 1) C 22 /412. RY*( 5) C 23 0.51 11.42 0.068 51. CR ( 1) C 22 /517. BD*( 1) C 16 - O 21 0.99 10.37 0.092 51. CR ( 1) C 22 /522. BD*( 1) O 21 - C 22 0.98 10.39 0.091 52. CR ( 1) C 23 /518. BD*( 1) C 16 - O 24 1.06 10.38 0.095 52. CR ( 1) C 23 /526. BD*( 1) C 23 - O 24 0.93 10.39 0.088 53. CR ( 1) O 24 /305. RY*( 1) C 16 2.50 19.80 0.199 53. CR ( 1) O 24 /408. RY*( 1) C 23 1.35 19.76 0.146 54. LP ( 1) O 3 / 82. RY*( 1) C 2 15.84 1.72 0.147 54. LP ( 1) O 3 /103. RY*( 22) C 2 0.93 3.06 0.048 54. LP ( 1) O 3 /492. BD*( 1) C 1 - C 2 1.48 1.08 0.036 54. LP ( 1) O 3 /498. BD*( 1) C 2 - C 4 1.67 1.11 0.039 55. LP ( 2) O 3 / 84. RY*( 3) C 2 1.76 2.96 0.066 55. LP ( 2) O 3 /492. BD*( 1) C 1 - C 2 20.79 0.66 0.106 55. LP ( 2) O 3 /498. BD*( 1) C 2 - C 4 20.01 0.69 0.106 55. LP ( 2) O 3 /513. BD*( 1) C 15 - C 16 0.56 0.65 0.017 56. LP ( 1) O 21 /305. RY*( 1) C 16 2.86 1.44 0.058 56. LP ( 1) O 21 /306. RY*( 2) C 16 1.38 1.70 0.044 56. LP ( 1) O 21 /386. RY*( 1) C 22 2.32 1.40 0.051 56. LP ( 1) O 21 /387. RY*( 2) C 22 0.63 1.62 0.029 56. LP ( 1) O 21 /518. BD*( 1) C 16 - O 24 3.93 0.84 0.052 56. LP ( 1) O 21 /523. BD*( 1) C 22 - C 23 1.96 0.92 0.038 56. LP ( 1) O 21 /525. BD*( 1) C 22 - H 28 1.34 0.95 0.032 57. LP ( 2) O 21 /387. RY*( 2) C 22 0.64 1.35 0.027 57. LP ( 2) O 21 /388. RY*( 3) C 22 0.51 1.54 0.026 57. LP ( 2) O 21 /513. BD*( 1) C 15 - C 16 4.53 0.69 0.050 57. LP ( 2) O 21 /514. BD*( 1) C 15 - H 29 0.57 0.71 0.018 57. LP ( 2) O 21 /516. BD*( 1) C 16 - C 17 5.34 0.67 0.054 57. LP ( 2) O 21 /520. BD*( 1) C 17 - H 19 0.85 0.70 0.022 57. LP ( 2) O 21 /523. BD*( 1) C 22 - C 23 0.62 0.65 0.018 57. LP ( 2) O 21 /524. BD*( 1) C 22 - H 27 7.52 0.68 0.064 57. LP ( 2) O 21 /525. BD*( 1) C 22 - H 28 3.11 0.68 0.042 58. LP ( 1) O 24 /305. RY*( 1) C 16 3.91 1.45 0.068 58. LP ( 1) O 24 /307. RY*( 3) C 16 0.75 1.75 0.033 58. LP ( 1) O 24 /408. RY*( 1) C 23 2.17 1.41 0.050 58. LP ( 1) O 24 /409. RY*( 2) C 23 0.67 1.63 0.030 58. LP ( 1) O 24 /513. BD*( 1) C 15 - C 16 0.53 0.97 0.020 58. LP ( 1) O 24 /516. BD*( 1) C 16 - C 17 0.70 0.95 0.023 58. LP ( 1) O 24 /517. BD*( 1) C 16 - O 21 2.53 0.84 0.042 58. LP ( 1) O 24 /523. BD*( 1) C 22 - C 23 1.11 0.93 0.029 58. LP ( 1) O 24 /527. BD*( 1) C 23 - H 25 2.13 0.96 0.041 59. LP ( 2) O 24 /513. BD*( 1) C 15 - C 16 1.89 0.69 0.033 59. LP ( 2) O 24 /516. BD*( 1) C 16 - C 17 6.60 0.68 0.060 59. LP ( 2) O 24 /517. BD*( 1) C 16 - O 21 4.08 0.57 0.043 59. LP ( 2) O 24 /521. BD*( 1) C 17 - H 20 0.90 0.71 0.023 59. LP ( 2) O 24 /523. BD*( 1) C 22 - C 23 2.48 0.66 0.037 59. LP ( 2) O 24 /527. BD*( 1) C 23 - H 25 0.82 0.69 0.022 59. LP ( 2) O 24 /528. BD*( 1) C 23 - H 26 7.69 0.68 0.065 497. BD*( 2) C 2 - O 3 /105. RY*( 2) O 3 0.78 0.55 0.071 497. BD*( 2) C 2 - O 3 /494. BD*( 1) C 1 - H 31 0.62 0.37 0.050 497. BD*( 2) C 2 - O 3 /495. BD*( 1) C 1 - H 32 0.61 0.37 0.049 497. BD*( 2) C 2 - O 3 /503. BD*( 2) C 5 - C 6 0.62 0.01 0.005 501. BD*( 2) C 4 - C 9 /129. RY*( 4) C 4 1.15 0.61 0.055 501. BD*( 2) C 4 - C 9 /151. RY*( 4) C 5 0.54 0.53 0.035 501. BD*( 2) C 4 - C 9 /238. RY*( 3) C 9 2.55 0.43 0.069 503. BD*( 2) C 5 - C 6 /151. RY*( 4) C 5 1.13 0.52 0.057 503. BD*( 2) C 5 - C 6 /157. RY*( 10) C 5 0.53 0.86 0.050 503. BD*( 2) C 5 - C 6 /172. RY*( 3) C 6 1.43 0.45 0.060 508. BD*( 2) C 7 - C 8 /195. RY*( 4) C 7 2.51 0.44 0.074 508. BD*( 2) C 7 - C 8 /208. RY*( 17) C 7 0.62 0.35 0.033 508. BD*( 2) C 7 - C 8 /216. RY*( 3) C 8 2.46 0.42 0.071 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C13H16O3) 1. BD ( 1) C 1 - C 2 1.98280 -0.63227 499(v),513(v),127(v),283(v) 496(g),493(g),104(v),126(v) 2. BD ( 1) C 1 - C 15 1.98114 -0.60961 498(v),516(v),306(v),492(g) 513(g),82(v),495(g),494(g) 515(g),514(g) 3. BD ( 1) C 1 - H 31 1.95976 -0.49846 497(v),514(v),496(v),284(v) 4. BD ( 1) C 1 - H 32 1.96020 -0.49843 497(v),515(v),496(v),284(v) 5. BD ( 1) C 2 - O 3 1.99417 -1.07779 82(g),500(v),498(g),492(g) 127(v) 6. BD ( 2) C 2 - O 3 1.97361 -0.37758 501(v),494(v),495(v) 7. BD ( 1) C 2 - C 4 1.97715 -0.65055 502(v),510(v),500(g),499(g) 148(v),493(v),61(v),236(v) 104(v),496(g),283(r) 8. BD ( 1) C 4 - C 5 1.97273 -0.69505 500(g),502(g),512(v),506(v) 492(v),498(g),82(v),171(v) 170(v),504(g),236(v),237(v) 239(v) 9. BD ( 1) C 4 - C 9 1.97466 -0.70440 499(g),510(g),511(v),504(v) 496(v),498(g),214(v),215(v) 148(v),512(g),83(v),61(r) 10. BD ( 2) C 4 - C 9 1.64299 -0.26022 497(v),503(v),508(v),151(v) 216(v) 11. BD ( 1) C 5 - C 6 1.97899 -0.70799 499(g),498(v),505(g),509(v) 126(v),193(v),192(v),504(g) 506(g) 12. BD ( 2) C 5 - C 6 1.65017 -0.25765 508(v),501(v),195(v) 13. BD ( 1) C 5 - H 14 1.97720 -0.51309 500(v),505(v),170(v),128(v) 126(v),499(g),502(g),127(v) 506(v) 14. BD ( 1) C 6 - C 7 1.97932 -0.70623 502(g),507(g),504(v),511(v) 149(v),215(v),214(v),506(g) 509(g),148(v) 15. BD ( 1) C 6 - H 13 1.97951 -0.52203 499(v),507(v),148(v),192(v) 152(v),502(g),505(g) 16. BD ( 1) C 7 - C 8 1.97921 -0.70901 510(g),505(g),512(v),506(v) 170(v),237(v),171(v),236(v) 511(g),509(g) 17. BD ( 2) C 7 - C 8 1.65179 -0.26126 501(v),503(v),172(v),238(v) 18. BD ( 1) C 7 - H 12 1.97979 -0.52619 510(v),502(v),214(v),170(v) 507(g),505(g) 19. BD ( 1) C 8 - C 9 1.97857 -0.70954 498(v),500(g),507(g),509(v) 127(v),193(v),192(v),512(g) 511(g),126(v) 20. BD ( 1) C 8 - H 11 1.97943 -0.52492 500(v),505(v),236(v),192(v) 507(g),510(g),240(v) 21. BD ( 1) C 9 - H 10 1.97789 -0.52872 499(v),507(v),126(v),214(v) 131(v),500(g),510(g),511(v) 22. BD ( 1) C 15 - C 16 1.97566 -0.62689 526(v),492(v),519(v),327(v) 60(v),522(v),493(g),516(g) 364(v),431(v) 23. BD ( 1) C 15 - H 29 1.96932 -0.48491 517(v),494(v),307(v),62(v) 24. BD ( 1) C 15 - H 30 1.96996 -0.48467 518(v),495(v),62(v) 25. BD ( 1) C 16 - C 17 1.98338 -0.63086 493(v),285(v),522(v),513(g) 364(v),430(v) 26. BD ( 1) C 16 - O 21 1.98697 -0.81511 520(v),514(v),386(v),518(g) 525(v),388(v),387(v) 27. BD ( 1) C 16 - O 24 1.98653 -0.82777 515(v),521(v),527(v),409(v) 517(g),408(v),305(g),284(v) 28. BD ( 1) C 17 - H 18 1.98490 -0.50113 513(v),306(v),518(v) 29. BD ( 1) C 17 - H 19 1.98141 -0.49978 517(v) 30. BD ( 1) C 17 - H 20 1.98054 -0.49902 518(v),306(v) 31. BD ( 1) O 21 - C 22 1.98436 -0.79866 305(v),518(v),526(v),513(v) 527(v),516(v) 32. BD ( 1) C 22 - C 23 1.99235 -0.63400 513(r) 33. BD ( 1) C 22 - H 27 1.98817 -0.52278 528(v),517(v),364(v),527(v) 34. BD ( 1) C 22 - H 28 1.98487 -0.52698 517(v),526(v),528(v) 35. BD ( 1) C 23 - O 24 1.98424 -0.80094 305(v),517(v),513(v),522(v) 525(v) 36. BD ( 1) C 23 - H 25 1.98396 -0.53100 518(v),522(v),524(v),431(v) 37. BD ( 1) C 23 - H 26 1.98849 -0.52600 524(v),430(v),518(v),525(v) 38. CR ( 1) C 1 1.99918 -10.03577 83(v),487(v),482(v) 39. CR ( 1) C 2 1.99925 -10.13363 126(v),500(v),60(v) 40. CR ( 1) O 3 1.99976 -18.84466 82(v),498(v),492(v) 41. CR ( 1) C 4 1.99893 -10.04409 149(v),83(v),237(v),502(v) 510(v) 42. CR ( 1) C 5 1.99907 -10.03351 127(v),171(v),500(v),505(v) 498(v) 43. CR ( 1) C 6 1.99915 -10.03788 193(v),149(v),499(v),507(v) 44. CR ( 1) C 7 1.99915 -10.04253 171(v),215(v),510(v),502(v) 45. CR ( 1) C 8 1.99915 -10.03979 237(v),193(v),500(v),505(v) 46. CR ( 1) C 9 1.99908 -10.04113 215(v),126(v),127(v),499(v) 498(v),507(v) 47. CR ( 1) C 15 1.99911 -10.02109 307(v),61(v) 48. CR ( 1) C 16 1.99914 -10.16019 526(v),522(v),283(v),329(v) 517(g),518(g) 49. CR ( 1) C 17 1.99920 -10.01486 306(v),349(v),307(v),359(v) 50. CR ( 1) O 21 1.99974 -18.92356 305(v),386(v),306(v) 51. CR ( 1) C 22 1.99922 -10.10342 517(v),522(g),412(v) 52. CR ( 1) C 23 1.99922 -10.10429 518(v),526(g) 53. CR ( 1) O 24 1.99974 -18.92490 305(v),408(v) 54. LP ( 1) O 3 1.97900 -0.68708 82(v),498(v),492(v),103(v) 55. LP ( 2) O 3 1.89255 -0.26605 492(v),498(v),84(v),513(r) 56. LP ( 1) O 21 1.96056 -0.57117 518(v),305(v),386(v),523(v) 306(v),525(v),387(v) 57. LP ( 2) O 21 1.92592 -0.30131 524(v),516(v),513(v),525(v) 520(r),387(v),523(v),514(r) 388(v) 58. LP ( 1) O 24 1.96136 -0.58050 305(v),517(v),408(v),527(v) 523(v),307(v),516(v),409(v) 513(v) 59. LP ( 2) O 24 1.91661 -0.30691 528(v),516(v),517(v),523(v) 513(v),521(r),527(v) 60. RY*( 1) C 1 0.00424 0.89909 61. RY*( 2) C 1 0.00239 0.97964 62. RY*( 3) C 1 0.00165 0.96849 63. RY*( 4) C 1 0.00092 1.22475 64. RY*( 5) C 1 0.00047 1.41781 65. RY*( 6) C 1 0.00041 1.43928 66. RY*( 7) C 1 0.00029 1.22753 67. RY*( 8) C 1 0.00022 3.03538 68. RY*( 9) C 1 0.00015 1.15363 69. RY*( 10) C 1 0.00014 2.52012 70. RY*( 11) C 1 0.00010 2.95673 71. RY*( 12) C 1 0.00006 1.97279 72. RY*( 13) C 1 0.00006 1.47465 73. RY*( 14) C 1 0.00004 2.99486 74. RY*( 15) C 1 0.00002 3.39853 75. RY*( 16) C 1 0.00001 3.31756 76. RY*( 17) C 1 0.00001 1.53335 77. RY*( 18) C 1 0.00001 1.69412 78. RY*( 19) C 1 0.00001 2.53380 79. RY*( 20) C 1 0.00000 21.49465 80. RY*( 21) C 1 0.00000 3.24426 81. RY*( 22) C 1 0.00000 3.39204 82. RY*( 1) C 2 0.01653 1.03052 83. RY*( 2) C 2 0.00400 1.54511 84. RY*( 3) C 2 0.00183 2.69615 85. RY*( 4) C 2 0.00145 1.54942 86. RY*( 5) C 2 0.00103 2.24538 87. RY*( 6) C 2 0.00049 1.92916 88. RY*( 7) C 2 0.00043 1.98489 89. RY*( 8) C 2 0.00032 1.59608 90. RY*( 9) C 2 0.00030 1.85281 91. RY*( 10) C 2 0.00017 3.09421 92. RY*( 11) C 2 0.00013 1.74725 93. RY*( 12) C 2 0.00010 1.34098 94. RY*( 13) C 2 0.00008 1.30033 95. RY*( 14) C 2 0.00006 6.25957 96. RY*( 15) C 2 0.00003 5.91044 97. RY*( 16) C 2 0.00002 2.38825 98. RY*( 17) C 2 0.00003 2.24085 99. RY*( 18) C 2 0.00000 11.62203 100. RY*( 19) C 2 0.00001 2.01460 101. RY*( 20) C 2 0.00000 2.74083 102. RY*( 21) C 2 0.00000 4.22201 103. RY*( 22) C 2 0.00001 2.36858 104. RY*( 1) O 3 0.00374 0.91745 105. RY*( 2) O 3 0.00088 0.56736 106. RY*( 3) O 3 0.00084 1.61747 107. RY*( 4) O 3 0.00031 1.07997 108. RY*( 5) O 3 0.00015 1.33392 109. RY*( 6) O 3 0.00010 2.58187 110. RY*( 7) O 3 0.00010 2.21200 111. RY*( 8) O 3 0.00007 1.55198 112. RY*( 9) O 3 0.00005 1.68172 113. RY*( 10) O 3 0.00003 2.64527 114. RY*( 11) O 3 0.00000 5.25559 115. RY*( 12) O 3 0.00001 1.90830 116. RY*( 13) O 3 0.00001 1.27752 117. RY*( 14) O 3 0.00000 6.20285 118. RY*( 15) O 3 0.00000 49.47439 119. RY*( 16) O 3 0.00000 6.70957 120. RY*( 17) O 3 0.00000 1.79819 121. RY*( 18) O 3 0.00000 6.52270 122. RY*( 19) O 3 0.00001 4.36470 123. RY*( 20) O 3 0.00000 6.88002 124. RY*( 21) O 3 0.00000 5.01466 125. RY*( 22) O 3 0.00000 6.71250 126. RY*( 1) C 4 0.00714 1.34806 127. RY*( 2) C 4 0.00515 1.28557 128. RY*( 3) C 4 0.00115 1.82622 129. RY*( 4) C 4 0.00095 0.62924 130. RY*( 5) C 4 0.00087 2.03556 131. RY*( 6) C 4 0.00069 2.69174 132. RY*( 7) C 4 0.00044 2.78036 133. RY*( 8) C 4 0.00028 1.92656 134. RY*( 9) C 4 0.00026 1.75541 135. RY*( 10) C 4 0.00015 2.63008 136. RY*( 11) C 4 0.00008 2.85634 137. RY*( 12) C 4 0.00008 2.31791 138. RY*( 13) C 4 0.00006 2.17741 139. RY*( 14) C 4 0.00005 1.26711 140. RY*( 15) C 4 0.00003 3.99176 141. RY*( 16) C 4 0.00004 2.96691 142. RY*( 17) C 4 0.00002 1.67320 143. RY*( 18) C 4 0.00000 1.39109 144. RY*( 19) C 4 0.00000 2.84736 145. RY*( 20) C 4 0.00000 2.30458 146. RY*( 21) C 4 0.00000 19.05371 147. RY*( 22) C 4 0.00000 3.38109 148. RY*( 1) C 5 0.00687 1.30414 149. RY*( 2) C 5 0.00306 1.07953 150. RY*( 3) C 5 0.00105 1.53426 151. RY*( 4) C 5 0.00084 0.55072 152. RY*( 5) C 5 0.00058 2.27305 153. RY*( 6) C 5 0.00036 2.80906 154. RY*( 7) C 5 0.00031 1.74327 155. RY*( 8) C 5 0.00019 1.69624 156. RY*( 9) C 5 0.00013 2.01183 157. RY*( 10) C 5 0.00012 0.88656 158. RY*( 11) C 5 0.00005 4.05638 159. RY*( 12) C 5 0.00006 1.96919 160. RY*( 13) C 5 0.00003 2.79689 161. RY*( 14) C 5 0.00000 18.94669 162. RY*( 15) C 5 0.00000 1.74529 163. RY*( 16) C 5 0.00001 1.49287 164. RY*( 17) C 5 0.00000 0.82280 165. RY*( 18) C 5 0.00000 3.04174 166. RY*( 19) C 5 0.00000 2.85277 167. RY*( 20) C 5 0.00001 2.42623 168. RY*( 21) C 5 0.00001 3.43364 169. RY*( 22) C 5 0.00000 3.46216 170. RY*( 1) C 6 0.00635 1.25660 171. RY*( 2) C 6 0.00216 1.34228 172. RY*( 3) C 6 0.00080 0.47917 173. RY*( 4) C 6 0.00073 1.78761 174. RY*( 5) C 6 0.00057 1.78364 175. RY*( 6) C 6 0.00034 2.80213 176. RY*( 7) C 6 0.00018 2.59104 177. RY*( 8) C 6 0.00011 1.81319 178. RY*( 9) C 6 0.00006 1.76910 179. RY*( 10) C 6 0.00004 2.98571 180. RY*( 11) C 6 0.00002 1.97539 181. RY*( 12) C 6 0.00002 1.89980 182. RY*( 13) C 6 0.00000 2.38552 183. RY*( 14) C 6 0.00001 1.92375 184. RY*( 15) C 6 0.00000 1.82323 185. RY*( 16) C 6 0.00001 2.53561 186. RY*( 17) C 6 0.00000 19.74211 187. RY*( 18) C 6 0.00000 1.92930 188. RY*( 19) C 6 0.00001 2.73354 189. RY*( 20) C 6 0.00000 0.76165 190. RY*( 21) C 6 0.00000 2.27767 191. RY*( 22) C 6 0.00000 3.35551 192. RY*( 1) C 7 0.00651 1.25804 193. RY*( 2) C 7 0.00217 1.32357 194. RY*( 3) C 7 0.00089 1.69134 195. RY*( 4) C 7 0.00083 0.45994 196. RY*( 5) C 7 0.00068 1.38309 197. RY*( 6) C 7 0.00038 2.97645 198. RY*( 7) C 7 0.00016 2.49990 199. RY*( 8) C 7 0.00012 1.45651 200. RY*( 9) C 7 0.00006 2.70896 201. RY*( 10) C 7 0.00004 2.34371 202. RY*( 11) C 7 0.00002 3.43722 203. RY*( 12) C 7 0.00001 4.50303 204. RY*( 13) C 7 0.00002 2.75624 205. RY*( 14) C 7 0.00000 15.81127 206. RY*( 15) C 7 0.00000 1.22278 207. RY*( 16) C 7 0.00000 2.65207 208. RY*( 17) C 7 0.00000 0.36967 209. RY*( 18) C 7 0.00000 1.81814 210. RY*( 19) C 7 0.00000 3.48554 211. RY*( 20) C 7 0.00000 2.78138 212. RY*( 21) C 7 0.00000 1.34152 213. RY*( 22) C 7 0.00000 3.57904 214. RY*( 1) C 8 0.00665 1.24245 215. RY*( 2) C 8 0.00217 1.31833 216. RY*( 3) C 8 0.00092 0.43848 217. RY*( 4) C 8 0.00075 1.89898 218. RY*( 5) C 8 0.00057 1.71303 219. RY*( 6) C 8 0.00035 3.04187 220. RY*( 7) C 8 0.00018 2.39494 221. RY*( 8) C 8 0.00011 1.85935 222. RY*( 9) C 8 0.00006 1.18019 223. RY*( 10) C 8 0.00006 1.33718 224. RY*( 11) C 8 0.00004 3.08681 225. RY*( 12) C 8 0.00001 3.38452 226. RY*( 13) C 8 0.00002 2.92403 227. RY*( 14) C 8 0.00001 2.34119 228. RY*( 15) C 8 0.00002 1.98159 229. RY*( 16) C 8 0.00000 2.43230 230. RY*( 17) C 8 0.00000 1.46324 231. RY*( 18) C 8 0.00000 3.13142 232. RY*( 19) C 8 0.00000 2.05792 233. RY*( 20) C 8 0.00000 18.72781 234. RY*( 21) C 8 0.00000 0.62473 235. RY*( 22) C 8 0.00000 3.33435 236. RY*( 1) C 9 0.00588 1.29892 237. RY*( 2) C 9 0.00180 1.54421 238. RY*( 3) C 9 0.00120 0.45602 239. RY*( 4) C 9 0.00089 1.92727 240. RY*( 5) C 9 0.00053 1.80331 241. RY*( 6) C 9 0.00042 2.75510 242. RY*( 7) C 9 0.00029 1.29828 243. RY*( 8) C 9 0.00016 2.03065 244. RY*( 9) C 9 0.00014 2.32288 245. RY*( 10) C 9 0.00010 0.93665 246. RY*( 11) C 9 0.00006 2.90642 247. RY*( 12) C 9 0.00005 0.84038 248. RY*( 13) C 9 0.00004 3.15593 249. RY*( 14) C 9 0.00003 1.46397 250. RY*( 15) C 9 0.00003 2.77581 251. RY*( 16) C 9 0.00001 3.34340 252. RY*( 17) C 9 0.00001 3.29244 253. RY*( 18) C 9 0.00000 2.82216 254. RY*( 19) C 9 0.00000 2.29918 255. RY*( 20) C 9 0.00000 2.52987 256. RY*( 21) C 9 0.00000 17.95944 257. RY*( 22) C 9 0.00000 3.52017 258. RY*( 1) H 10 0.00077 1.30532 259. RY*( 2) H 10 0.00019 1.93620 260. RY*( 3) H 10 0.00016 2.00144 261. RY*( 4) H 10 0.00006 2.65658 262. RY*( 5) H 10 0.00004 2.68981 263. RY*( 1) H 11 0.00055 1.18109 264. RY*( 2) H 11 0.00020 1.90985 265. RY*( 3) H 11 0.00015 2.14170 266. RY*( 4) H 11 0.00005 2.56197 267. RY*( 5) H 11 0.00004 2.65365 268. RY*( 1) H 12 0.00045 1.16612 269. RY*( 2) H 12 0.00020 1.90750 270. RY*( 3) H 12 0.00015 2.13853 271. RY*( 4) H 12 0.00005 2.56027 272. RY*( 5) H 12 0.00004 2.60163 273. RY*( 1) H 13 0.00054 1.17514 274. RY*( 2) H 13 0.00020 1.91304 275. RY*( 3) H 13 0.00016 2.13716 276. RY*( 4) H 13 0.00005 2.57696 277. RY*( 5) H 13 0.00004 2.63561 278. RY*( 1) H 14 0.00117 1.41138 279. RY*( 2) H 14 0.00019 2.05683 280. RY*( 3) H 14 0.00016 1.95238 281. RY*( 4) H 14 0.00007 2.61948 282. RY*( 5) H 14 0.00004 2.54871 283. RY*( 1) C 15 0.00501 0.82783 284. RY*( 2) C 15 0.00465 0.81131 285. RY*( 3) C 15 0.00375 0.88071 286. RY*( 4) C 15 0.00112 1.06538 287. RY*( 5) C 15 0.00055 1.42453 288. RY*( 6) C 15 0.00044 1.70193 289. RY*( 7) C 15 0.00032 1.68827 290. RY*( 8) C 15 0.00018 2.89519 291. RY*( 9) C 15 0.00015 1.63824 292. RY*( 10) C 15 0.00012 2.50848 293. RY*( 11) C 15 0.00010 1.02632 294. RY*( 12) C 15 0.00008 0.90494 295. RY*( 13) C 15 0.00007 1.72329 296. RY*( 14) C 15 0.00004 2.71653 297. RY*( 15) C 15 0.00005 1.77501 298. RY*( 16) C 15 0.00002 3.47580 299. RY*( 17) C 15 0.00002 3.42678 300. RY*( 18) C 15 0.00001 1.60450 301. RY*( 19) C 15 0.00001 2.05377 302. RY*( 20) C 15 0.00000 22.61002 303. RY*( 21) C 15 0.00000 3.46894 304. RY*( 22) C 15 0.00000 3.55285 305. RY*( 1) C 16 0.00978 0.87225 306. RY*( 2) C 16 0.00622 1.12599 307. RY*( 3) C 16 0.00392 1.17347 308. RY*( 4) C 16 0.00161 2.00227 309. RY*( 5) C 16 0.00139 1.89608 310. RY*( 6) C 16 0.00118 1.93984 311. RY*( 7) C 16 0.00079 1.60934 312. RY*( 8) C 16 0.00073 2.45495 313. RY*( 9) C 16 0.00056 3.00976 314. RY*( 10) C 16 0.00038 2.18286 315. RY*( 11) C 16 0.00032 2.16956 316. RY*( 12) C 16 0.00018 2.02487 317. RY*( 13) C 16 0.00013 2.99466 318. RY*( 14) C 16 0.00012 2.41550 319. RY*( 15) C 16 0.00004 3.01927 320. RY*( 16) C 16 0.00001 3.15492 321. RY*( 17) C 16 0.00002 5.05379 322. RY*( 18) C 16 0.00002 5.02436 323. RY*( 19) C 16 0.00000 2.07382 324. RY*( 20) C 16 0.00001 2.49586 325. RY*( 21) C 16 0.00000 15.24404 326. RY*( 22) C 16 0.00001 3.10956 327. RY*( 1) C 17 0.00341 0.77824 328. RY*( 2) C 17 0.00178 0.77575 329. RY*( 3) C 17 0.00114 0.79287 330. RY*( 4) C 17 0.00040 1.11715 331. RY*( 5) C 17 0.00032 1.30649 332. RY*( 6) C 17 0.00021 1.02814 333. RY*( 7) C 17 0.00015 1.78321 334. RY*( 8) C 17 0.00011 1.41293 335. RY*( 9) C 17 0.00008 1.49439 336. RY*( 10) C 17 0.00006 1.37166 337. RY*( 11) C 17 0.00000 0.71286 338. RY*( 12) C 17 0.00001 3.02084 339. RY*( 13) C 17 0.00001 2.31261 340. RY*( 14) C 17 0.00000 3.31505 341. RY*( 15) C 17 0.00001 1.11582 342. RY*( 16) C 17 0.00000 3.32925 343. RY*( 17) C 17 0.00000 22.36581 344. RY*( 18) C 17 0.00001 3.04359 345. RY*( 19) C 17 0.00001 2.28224 346. RY*( 20) C 17 0.00001 2.25387 347. RY*( 21) C 17 0.00001 2.50666 348. RY*( 22) C 17 0.00000 3.33497 349. RY*( 1) H 18 0.00113 1.13171 350. RY*( 2) H 18 0.00015 1.94599 351. RY*( 3) H 18 0.00012 2.30435 352. RY*( 4) H 18 0.00012 1.97081 353. RY*( 5) H 18 0.00003 2.49863 354. RY*( 1) H 19 0.00087 0.98937 355. RY*( 2) H 19 0.00016 1.99796 356. RY*( 3) H 19 0.00011 2.32190 357. RY*( 4) H 19 0.00010 2.02809 358. RY*( 5) H 19 0.00003 2.57887 359. RY*( 1) H 20 0.00086 1.02278 360. RY*( 2) H 20 0.00015 1.97359 361. RY*( 3) H 20 0.00011 2.24061 362. RY*( 4) H 20 0.00011 2.05875 363. RY*( 5) H 20 0.00003 2.61007 364. RY*( 1) O 21 0.00405 0.95526 365. RY*( 2) O 21 0.00257 0.75543 366. RY*( 3) O 21 0.00151 1.27182 367. RY*( 4) O 21 0.00121 0.47867 368. RY*( 5) O 21 0.00049 1.37304 369. RY*( 6) O 21 0.00044 1.48557 370. RY*( 7) O 21 0.00022 1.90645 371. RY*( 8) O 21 0.00013 2.21512 372. RY*( 9) O 21 0.00009 2.39542 373. RY*( 10) O 21 0.00009 2.76251 374. RY*( 11) O 21 0.00005 3.77811 375. RY*( 12) O 21 0.00002 5.31957 376. RY*( 13) O 21 0.00003 3.41183 377. RY*( 14) O 21 0.00000 4.31483 378. RY*( 15) O 21 0.00001 2.08580 379. RY*( 16) O 21 0.00000 6.49671 380. RY*( 17) O 21 0.00001 4.51800 381. RY*( 18) O 21 0.00001 6.13215 382. RY*( 19) O 21 0.00000 49.23362 383. RY*( 20) O 21 0.00000 6.38895 384. RY*( 21) O 21 0.00000 4.91566 385. RY*( 22) O 21 0.00000 5.80557 386. RY*( 1) C 22 0.00379 0.82776 387. RY*( 2) C 22 0.00257 1.05255 388. RY*( 3) C 22 0.00179 1.23950 389. RY*( 4) C 22 0.00085 1.40433 390. RY*( 5) C 22 0.00048 1.34886 391. RY*( 6) C 22 0.00038 1.57727 392. RY*( 7) C 22 0.00027 1.49884 393. RY*( 8) C 22 0.00015 2.21949 394. RY*( 9) C 22 0.00011 1.39181 395. RY*( 10) C 22 0.00010 2.25443 396. RY*( 11) C 22 0.00005 2.36729 397. RY*( 12) C 22 0.00003 2.14048 398. RY*( 13) C 22 0.00001 2.45145 399. RY*( 14) C 22 0.00001 2.07195 400. RY*( 15) C 22 0.00000 2.85681 401. RY*( 16) C 22 0.00000 3.00318 402. RY*( 17) C 22 0.00000 22.39031 403. RY*( 18) C 22 0.00001 2.50762 404. RY*( 19) C 22 0.00001 0.96947 405. RY*( 20) C 22 0.00001 3.01173 406. RY*( 21) C 22 0.00001 1.24780 407. RY*( 22) C 22 0.00000 2.14384 408. RY*( 1) C 23 0.00361 0.83415 409. RY*( 2) C 23 0.00244 1.05394 410. RY*( 3) C 23 0.00193 1.35976 411. RY*( 4) C 23 0.00075 1.59557 412. RY*( 5) C 23 0.00048 1.31308 413. RY*( 6) C 23 0.00041 1.62159 414. RY*( 7) C 23 0.00025 1.42898 415. RY*( 8) C 23 0.00017 2.14946 416. RY*( 9) C 23 0.00013 2.39482 417. RY*( 10) C 23 0.00009 1.17304 418. RY*( 11) C 23 0.00006 2.29975 419. RY*( 12) C 23 0.00002 1.72654 420. RY*( 13) C 23 0.00003 2.47102 421. RY*( 14) C 23 0.00000 3.37270 422. RY*( 15) C 23 0.00001 2.02518 423. RY*( 16) C 23 0.00000 2.82368 424. RY*( 17) C 23 0.00000 2.68241 425. RY*( 18) C 23 0.00001 1.12775 426. RY*( 19) C 23 0.00000 22.55450 427. RY*( 20) C 23 0.00000 3.02530 428. RY*( 21) C 23 0.00000 1.99350 429. RY*( 22) C 23 0.00001 0.98965 430. RY*( 1) O 24 0.00436 0.84283 431. RY*( 2) O 24 0.00228 0.84813 432. RY*( 3) O 24 0.00145 1.21632 433. RY*( 4) O 24 0.00115 0.63796 434. RY*( 5) O 24 0.00063 1.30217 435. RY*( 6) O 24 0.00049 1.42569 436. RY*( 7) O 24 0.00026 1.66587 437. RY*( 8) O 24 0.00011 2.26170 438. RY*( 9) O 24 0.00011 2.65819 439. RY*( 10) O 24 0.00008 2.17057 440. RY*( 11) O 24 0.00004 4.39355 441. RY*( 12) O 24 0.00004 3.02014 442. RY*( 13) O 24 0.00002 2.23745 443. RY*( 14) O 24 0.00001 6.33502 444. RY*( 15) O 24 0.00000 49.10794 445. RY*( 16) O 24 0.00000 6.16822 446. RY*( 17) O 24 0.00000 4.85926 447. RY*( 18) O 24 0.00000 6.07866 448. RY*( 19) O 24 0.00000 4.64123 449. RY*( 20) O 24 0.00000 6.25006 450. RY*( 21) O 24 0.00001 4.93030 451. RY*( 22) O 24 0.00000 4.71897 452. RY*( 1) H 25 0.00080 0.70776 453. RY*( 2) H 25 0.00026 2.10984 454. RY*( 3) H 25 0.00010 2.16896 455. RY*( 4) H 25 0.00004 2.72171 456. RY*( 5) H 25 0.00005 2.44568 457. RY*( 1) H 26 0.00147 0.76521 458. RY*( 2) H 26 0.00027 2.06712 459. RY*( 3) H 26 0.00011 2.30153 460. RY*( 4) H 26 0.00007 2.29861 461. RY*( 5) H 26 0.00005 2.77406 462. RY*( 1) H 27 0.00153 0.81513 463. RY*( 2) H 27 0.00033 2.04118 464. RY*( 3) H 27 0.00010 2.17954 465. RY*( 4) H 27 0.00006 2.46008 466. RY*( 5) H 27 0.00005 2.68422 467. RY*( 1) H 28 0.00109 0.60839 468. RY*( 2) H 28 0.00029 2.15493 469. RY*( 3) H 28 0.00009 2.16682 470. RY*( 4) H 28 0.00005 2.45466 471. RY*( 5) H 28 0.00004 2.72726 472. RY*( 1) H 29 0.00103 1.10684 473. RY*( 2) H 29 0.00023 1.98544 474. RY*( 3) H 29 0.00017 2.33371 475. RY*( 4) H 29 0.00009 2.25568 476. RY*( 5) H 29 0.00004 2.86005 477. RY*( 1) H 30 0.00100 1.08132 478. RY*( 2) H 30 0.00023 2.02408 479. RY*( 3) H 30 0.00018 2.33969 480. RY*( 4) H 30 0.00008 2.25579 481. RY*( 5) H 30 0.00004 2.86790 482. RY*( 1) H 31 0.00141 1.27879 483. RY*( 2) H 31 0.00029 1.87932 484. RY*( 3) H 31 0.00018 2.25340 485. RY*( 4) H 31 0.00009 2.27668 486. RY*( 5) H 31 0.00004 2.76663 487. RY*( 1) H 32 0.00151 1.31374 488. RY*( 2) H 32 0.00030 1.85501 489. RY*( 3) H 32 0.00017 2.26023 490. RY*( 4) H 32 0.00009 2.27883 491. RY*( 5) H 32 0.00004 2.78914 492. BD*( 1) C 1 - C 2 0.05876 0.39235 493. BD*( 1) C 1 - C 15 0.01137 0.39673 494. BD*( 1) C 1 - H 31 0.01472 0.38828 495. BD*( 1) C 1 - H 32 0.01460 0.39016 496. BD*( 1) C 2 - O 3 0.01084 0.59968 497. BD*( 2) C 2 - O 3 0.13443 0.01519 501(v),105(g),494(v),495(v) 498. BD*( 1) C 2 - C 4 0.06703 0.42619 499. BD*( 1) C 4 - C 5 0.02236 0.55745 500. BD*( 1) C 4 - C 9 0.02312 0.55910 501. BD*( 2) C 4 - C 9 0.36792 0.02213 508(v),503(v),497(v),238(g) 129(g),151(v) 502. BD*( 1) C 5 - C 6 0.01502 0.57476 503. BD*( 2) C 5 - C 6 0.28654 0.02756 501(v),508(v),172(g),151(g) 157(g) 504. BD*( 1) C 5 - H 14 0.01544 0.44256 505. BD*( 1) C 6 - C 7 0.01676 0.56095 506. BD*( 1) C 6 - H 13 0.01454 0.42844 507. BD*( 1) C 7 - C 8 0.01634 0.56323 508. BD*( 2) C 7 - C 8 0.32315 0.02035 501(v),503(v),195(g),216(g) 208(g) 509. BD*( 1) C 7 - H 12 0.01390 0.42650 510. BD*( 1) C 8 - C 9 0.01594 0.56638 511. BD*( 1) C 8 - H 11 0.01418 0.42445 512. BD*( 1) C 9 - H 10 0.01442 0.42759 513. BD*( 1) C 15 - C 16 0.03735 0.38728 514. BD*( 1) C 15 - H 29 0.01264 0.40640 515. BD*( 1) C 15 - H 30 0.01213 0.40694 516. BD*( 1) C 16 - C 17 0.03894 0.37131 517. BD*( 1) C 16 - O 21 0.07178 0.26226 518. BD*( 1) C 16 - O 24 0.06362 0.27287 519. BD*( 1) C 17 - H 18 0.00536 0.40191 520. BD*( 1) C 17 - H 19 0.00669 0.40233 521. BD*( 1) C 17 - H 20 0.00595 0.40305 522. BD*( 1) O 21 - C 22 0.01657 0.28588 523. BD*( 1) C 22 - C 23 0.02497 0.35157 524. BD*( 1) C 22 - H 27 0.02907 0.37478 525. BD*( 1) C 22 - H 28 0.01916 0.38233 526. BD*( 1) C 23 - O 24 0.01760 0.28478 527. BD*( 1) C 23 - H 25 0.01557 0.38337 528. BD*( 1) C 23 - H 26 0.02958 0.37215 ------------------------------- Total Lewis 115.88030 ( 98.2036%) Valence non-Lewis 1.87836 ( 1.5918%) Rydberg non-Lewis 0.24135 ( 0.2045%) ------------------------------- Total unit 1 118.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C13H16O3\ESSELMAN\01-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C13H16O3 \\0,1\C\C,1,1.519488892\O,2,1.216292411,1,121.1623292\C,2,1.502160649, 3,120.2049936,1,179.9986337,0\C,4,1.399158137,2,118.2642607,3,-0.06466 276,0\C,5,1.386733539,4,120.5807585,2,-179.9857162,0\C,6,1.393394114,5 ,120.0445669,4,-0.00456561,0\C,7,1.390705842,6,119.9002678,5,0.0010359 4,0\C,8,1.390413265,7,120.0399083,6,0.00325394,0\H,9,1.082105401,8,119 .1177044,7,-179.990307,0\H,8,1.083457972,7,120.0962561,6,-179.9956112, 0\H,7,1.083701685,6,120.0820812,5,-179.9967147,0\H,6,1.083537628,5,119 .9394187,4,179.9952271,0\H,5,1.082352053,4,118.2829929,2,0.00932768,0\ C,1,1.522758849,2,113.0756719,3,-0.24501382,0\C,15,1.526126326,1,113.8 314453,2,179.3677464,0\C,16,1.525348704,15,111.814744,1,-177.4930749,0 \H,17,1.090848044,16,110.4720986,15,-176.8357703,0\H,17,1.091206715,16 ,110.3108891,15,-56.49384357,0\H,17,1.090946625,16,110.0272219,15,63.7 0885227,0\O,16,1.441757437,15,110.610203,1,-56.22939584,0\C,21,1.42673 2732,16,109.2145899,15,123.0338443,0\C,22,1.524615195,21,103.5524612,1 6,15.5029483,0\O,16,1.428786764,15,108.9376566,1,59.49130763,0\H,23,1. 089582412,24,108.2847377,16,155.4954494,0\H,23,1.096092393,24,111.0365 833,16,-84.70498893,0\H,22,1.095756215,23,111.5301684,24,87.83932465,0 \H,22,1.091397466,23,113.4166051,24,-148.5141784,0\H,15,1.091837566,1, 110.0399155,2,-58.89279476,0\H,15,1.09153421,1,109.8917558,2,57.820750 27,0\H,1,1.094845336,2,108.4129048,3,122.154605,0\H,1,1.094231481,2,10 8.5620723,3,-122.9871369,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-730 .9035321\RMSD=7.953e-09\Dipole=-1.1608061,0.0569567,-0.8268916\Quadrup ole=1.3745207,-7.4910487,6.1165281,0.0072229,-4.4399406,-0.5550269\PG= C01 [X(C13H16O3)]\\@ The archive entry for this job was punched. THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 29 minutes 39.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 52.0 seconds. File lengths (MBytes): RWF= 150 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 1 10:08:21 2026.