Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385361/Gau-381976.inp" -scrdir="/scratch/webmo-1704971/385361/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 381978. 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; ----------------------------------- C17H16O 5,5-diphenylpent-4-en-2-one ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 H 11 B11 10 A10 9 D9 0 H 10 B12 9 A11 8 D10 0 H 9 B13 8 A12 7 D11 0 H 8 B14 7 A13 6 D12 0 H 7 B15 6 A14 11 D13 0 C 5 B16 4 A15 3 D14 0 C 17 B17 5 A16 4 D15 0 C 18 B18 17 A17 5 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 H 22 B22 21 A21 20 D20 0 H 21 B23 20 A22 19 D21 0 H 20 B24 19 A23 18 D22 0 H 19 B25 18 A24 17 D23 0 H 18 B26 17 A25 22 D24 0 H 4 B27 3 A26 2 D25 0 H 3 B28 2 A27 1 D26 0 H 3 B29 2 A28 1 D27 0 O 2 B30 1 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 H 1 B32 2 A31 3 D30 0 H 1 B33 2 A32 3 D31 0 Variables: B1 1.51417 B2 1.52922 B3 1.49629 B4 1.34217 B5 1.48975 B6 1.4013 B7 1.38934 B8 1.39153 B9 1.39109 B10 1.38968 B11 1.08318 B12 1.08382 B13 1.08353 B14 1.08381 B15 1.08317 B16 1.49285 B17 1.39836 B18 1.39182 B19 1.39024 B20 1.39235 B21 1.38931 B22 1.08367 B23 1.08375 B24 1.08351 B25 1.08383 B26 1.08369 B27 1.0838 B28 1.10111 B29 1.0925 B30 1.20954 B31 1.08843 B32 1.09456 B33 1.09295 A1 115.76154 A2 113.57264 A3 127.128 A4 120.31425 A5 121.24222 A6 120.93948 A7 120.3157 A8 119.41081 A9 120.27278 A10 119.52653 A11 120.07788 A12 120.285 A13 119.61123 A14 119.40832 A15 122.54754 A16 121.40267 A17 120.95075 A18 120.14569 A19 119.52464 A20 120.23739 A21 119.80115 A22 120.04732 A23 120.24454 A24 119.7496 A25 119.26281 A26 114.45431 A27 105.10511 A28 109.0634 A29 121.76387 A30 110.05541 A31 109.1425 A32 111.18701 D1 167.61409 D2 -136.6677 D3 175.26069 D4 -36.2169 D5 178.31392 D6 0.32261 D7 0.34974 D8 -0.15183 D9 179.92698 D10 179.82514 D11 179.76362 D12 179.58904 D13 177.62465 D14 -4.67015 D15 -57.53011 D16 179.7866 D17 -0.14455 D18 0.46309 D19 0.05948 D20 179.38749 D21 179.85098 D22 -179.93591 D23 179.50167 D24 178.2899 D25 40.77417 D26 -70.9564 D27 41.40662 D28 -179.5318 D29 167.87545 D30 -72.39651 D31 45.40663 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 1.514168 3 6 0 1.377230 0.000000 2.178807 4 6 0 1.333954 0.294166 3.645262 5 6 0 2.153637 1.103905 4.333634 6 6 0 1.908427 1.369947 5.778779 7 6 0 0.607168 1.480163 6.286917 8 6 0 0.385064 1.693814 7.641644 9 6 0 1.458363 1.809083 8.519771 10 6 0 2.756316 1.715809 8.028092 11 6 0 2.978535 1.506201 6.672402 12 1 0 3.994199 1.436678 6.302429 13 1 0 3.600289 1.806853 8.701956 14 1 0 1.284652 1.979515 9.575614 15 1 0 -0.630215 1.782394 8.010426 16 1 0 -0.235533 1.417079 5.609320 17 6 0 3.332543 1.773215 3.708491 18 6 0 4.343137 1.035309 3.084308 19 6 0 5.436025 1.669348 2.500568 20 6 0 5.535770 3.055729 2.528468 21 6 0 4.540230 3.802856 3.152438 22 6 0 3.455601 3.167390 3.744003 23 1 0 2.689871 3.755238 4.236382 24 1 0 4.610677 4.883925 3.181274 25 1 0 6.385351 3.551035 2.073626 26 1 0 6.212224 1.077862 2.029019 27 1 0 4.278574 -0.046380 3.071802 28 1 0 0.517353 -0.182859 4.174642 29 1 0 1.786408 -1.004887 1.991127 30 1 0 2.035201 0.682952 1.636391 31 8 0 -1.028343 -0.008404 2.150891 32 1 0 -0.999621 -0.214748 -0.373254 33 1 0 0.312723 0.985620 -0.358928 34 1 0 0.715462 -0.725690 -0.395007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514168 0.000000 3 C 2.577589 1.529218 0.000000 4 C 3.892801 2.531310 1.496294 0.000000 5 C 4.963582 3.715663 2.542577 1.342168 0.000000 6 C 6.238039 4.868856 3.888280 2.457482 1.489748 7 C 6.487284 5.033753 4.434010 2.985490 2.519613 8 C 7.836581 6.368928 5.804825 4.339410 3.797206 9 C 8.830974 7.380927 6.594482 5.106005 4.301677 10 C 8.659766 7.278220 6.249802 4.822177 3.792976 11 C 7.460648 6.143915 5.002521 3.652021 2.512396 12 H 7.598571 6.398837 5.090857 3.929730 2.715614 13 H 9.589100 8.239605 7.124477 5.744097 4.655015 14 H 9.862109 8.399746 7.657664 6.165380 5.385182 15 H 8.230494 6.765758 6.419856 5.012728 4.661435 16 H 5.790342 4.339800 4.046918 2.753498 2.726461 17 C 5.291790 4.366370 3.050815 2.487155 1.492849 18 C 5.426570 4.732868 3.269312 3.149467 2.521791 19 C 6.212080 5.771489 4.400462 4.475315 3.801833 20 C 6.809947 6.403986 5.172349 5.150604 4.301984 21 C 6.709193 6.144863 5.041254 4.778492 3.791489 22 C 5.999258 5.190925 4.099002 3.573031 2.510128 23 H 6.267707 5.361685 4.478666 3.763901 2.706764 24 H 7.431795 6.920283 5.942461 5.658453 4.653336 25 H 7.594898 7.327725 6.140210 6.212395 5.385488 26 H 6.623476 6.326024 4.955944 5.198455 4.667339 27 H 5.267287 4.553523 3.036015 3.019208 2.725938 28 H 4.210550 2.716471 2.180868 1.083805 2.087694 29 H 2.857558 2.104410 1.101112 2.151375 3.173200 30 H 2.699304 2.150210 1.092503 2.162975 2.732462 31 O 2.384092 1.209536 2.405750 2.811608 4.015793 32 H 1.088429 2.146560 3.494074 4.674723 5.816930 33 H 1.094565 2.139563 2.923136 4.189816 5.042132 34 H 1.092952 2.164131 2.754829 4.212649 5.270277 6 7 8 9 10 6 C 0.000000 7 C 1.401295 0.000000 8 C 2.428125 1.389339 0.000000 9 C 2.812194 2.412127 1.391533 0.000000 10 C 2.428569 2.775979 2.402636 1.391089 0.000000 11 C 1.400806 2.402636 2.775017 2.411521 1.389681 12 H 2.151536 3.387346 3.858170 3.389065 2.142005 13 H 3.405620 3.859781 3.387434 2.149661 1.083823 14 H 3.895719 3.394682 2.152005 1.083526 2.151781 15 H 3.405153 2.143115 1.083807 2.149954 3.387231 16 H 2.151163 1.083172 2.142910 3.390232 3.858867 17 C 2.544960 3.763220 4.915651 5.163550 4.358243 18 C 3.646912 4.940857 6.072008 6.202008 5.236610 19 C 4.824962 6.139226 7.207182 7.216102 6.143006 20 C 5.154027 6.395269 7.384386 7.353577 6.306078 21 C 4.443321 5.539751 6.470428 6.502407 5.595544 22 C 3.124877 4.174532 5.176024 5.351814 4.577063 23 H 2.946057 3.703824 4.599719 4.863286 4.305897 24 H 5.137823 6.103991 6.922971 6.920353 6.080071 25 H 6.207104 7.444980 8.393780 8.298336 7.210660 26 H 5.715652 7.050404 8.113984 8.078597 6.952636 27 H 3.866692 5.113368 6.250692 6.409111 5.476075 28 H 2.630503 2.689873 3.944554 4.871702 4.844272 29 H 4.472251 5.100969 6.416782 7.116827 6.692373 30 H 4.200882 4.929727 6.309346 6.998702 6.514648 31 O 4.866831 4.690142 5.919766 7.074574 7.199864 32 H 6.986810 7.057788 8.354552 9.445817 9.403017 33 H 6.353379 6.670722 8.032181 8.990099 8.766210 34 H 6.628008 7.037445 8.399460 9.297862 9.004144 11 12 13 14 15 11 C 0.000000 12 H 1.083184 0.000000 13 H 2.143842 2.459659 0.000000 14 H 3.394393 4.283697 2.480981 0.000000 15 H 3.858713 4.941860 4.286720 2.481005 0.000000 16 H 3.386491 4.286190 4.942656 4.284715 2.460597 17 C 2.996896 2.698066 5.000751 6.217680 5.848947 18 C 3.867596 3.261772 5.718835 7.237604 7.039816 19 C 4.844593 4.072732 6.468852 8.208921 8.195767 20 C 5.110057 4.386405 6.589213 8.300151 8.348211 21 C 4.483711 3.977360 5.971990 7.428361 7.376708 22 C 3.400392 3.135442 5.143276 6.334963 6.067493 23 H 3.328016 3.368315 4.956452 5.799589 5.399861 24 H 5.124538 4.690967 6.400562 7.770819 7.772204 25 H 6.077539 5.298196 7.398209 9.206879 9.359052 26 H 5.674612 4.828085 7.202896 9.057872 9.115512 27 H 4.130973 3.566130 5.966002 7.440928 7.199350 28 H 3.892190 4.386210 5.827522 5.868144 4.460087 29 H 5.444361 5.424288 7.498751 8.165957 7.059813 30 H 5.189318 5.116413 7.323582 8.079336 6.995823 31 O 6.228416 6.674538 8.224101 8.026723 6.140001 32 H 8.272162 8.498835 10.373306 10.440913 8.626189 33 H 7.537716 7.624329 9.673786 10.031331 8.459910 34 H 7.749265 7.764123 9.873740 10.346758 8.874269 16 17 18 19 20 16 H 0.000000 17 C 4.058467 0.000000 18 C 5.242677 1.398360 0.000000 19 C 6.472601 2.427860 1.391820 0.000000 20 C 6.744239 2.809183 2.411106 1.390245 0.000000 21 C 5.876744 2.426345 2.775393 2.404005 1.392349 22 C 4.490820 1.400046 2.401809 2.777110 2.411866 23 H 3.988726 2.149444 3.385052 3.860745 3.391964 24 H 6.434298 3.404131 3.859122 3.387929 2.150407 25 H 7.803269 3.892694 3.394259 2.150406 1.083511 26 H 7.382899 3.405393 2.146842 1.083835 2.149186 27 H 5.381253 2.147388 1.083686 2.147027 3.390993 28 H 2.277047 3.459597 4.160455 5.516025 6.195389 29 H 4.800571 3.613547 3.448812 4.553105 5.552932 30 H 4.634581 2.676820 2.747214 3.644912 4.322020 31 O 3.823778 4.961614 5.550982 6.687689 7.253899 32 H 6.248030 6.275371 6.485556 7.295630 7.863037 33 H 6.008888 5.126745 5.301187 5.906981 6.316853 34 H 6.445758 5.471045 5.326047 6.033596 6.788314 21 22 23 24 25 21 C 0.000000 22 C 1.389312 0.000000 23 H 2.145001 1.083672 0.000000 24 H 1.083745 2.144145 2.465093 0.000000 25 H 2.152143 3.394227 4.286698 2.480513 0.000000 26 H 3.388691 3.860863 4.944468 4.287045 2.479627 27 H 3.858962 3.384886 4.281650 4.942690 4.286754 28 H 5.754508 4.476931 4.498027 6.588959 7.265647 29 H 5.660969 4.823553 5.340056 6.638603 6.474064 30 H 4.278711 3.554151 4.077681 5.164098 5.228851 31 O 6.821862 5.720963 5.686773 7.536254 8.224259 32 H 7.698156 6.945478 7.114905 8.372967 8.643273 33 H 6.175624 5.609977 5.868431 6.797222 7.026769 34 H 6.908035 6.308394 6.739938 7.709103 7.518788 26 27 28 29 30 26 H 0.000000 27 H 2.467856 0.000000 28 H 6.214874 3.921947 0.000000 29 H 4.891536 2.880535 2.655930 0.000000 30 H 4.213980 2.761350 3.081592 1.742566 0.000000 31 O 7.322611 5.386362 2.552485 2.990205 3.182450 32 H 7.710543 6.305244 4.794328 3.738526 3.748958 33 H 6.365133 5.344428 4.686201 3.414180 2.653269 34 H 6.272407 5.017568 4.606040 2.630307 2.802243 31 32 33 34 31 O 0.000000 32 H 2.532728 0.000000 33 H 3.014255 1.778577 0.000000 34 H 3.168116 1.789706 1.758432 0.000000 Stoichiometry C17H16O Framework group C1[X(C17H16O)] Deg. of freedom 96 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 -4.570822 -1.614665 0.285862 2 6 0 -3.110605 -1.943983 0.057784 3 6 0 -2.278598 -0.848324 -0.609902 4 6 0 -0.804129 -1.095473 -0.548622 5 6 0 0.155836 -0.202161 -0.262483 6 6 0 1.575406 -0.637108 -0.140046 7 6 0 1.909757 -1.877923 0.418717 8 6 0 3.233534 -2.292125 0.498172 9 6 0 4.255228 -1.473189 0.027163 10 6 0 3.940108 -0.232552 -0.517492 11 6 0 2.616329 0.183485 -0.593218 12 1 0 2.384769 1.152391 -1.018529 13 1 0 4.727547 0.415177 -0.884995 14 1 0 5.287748 -1.795081 0.092860 15 1 0 3.468292 -3.253249 0.940628 16 1 0 1.125193 -2.513167 0.811382 17 6 0 -0.132717 1.247437 -0.052719 18 6 0 -0.760702 2.015398 -1.038255 19 6 0 -1.029205 3.365251 -0.830973 20 6 0 -0.676147 3.971021 0.369516 21 6 0 -0.044202 3.220135 1.357166 22 6 0 0.232671 1.875480 1.144019 23 1 0 0.733711 1.300187 1.913656 24 1 0 0.236915 3.684359 2.295235 25 1 0 -0.885349 5.021501 0.532987 26 1 0 -1.509524 3.944071 -1.611331 27 1 0 -1.025395 1.552688 -1.981766 28 1 0 -0.514351 -2.125582 -0.720485 29 1 0 -2.629204 -0.817408 -1.653246 30 1 0 -2.556562 0.119310 -0.185657 31 8 0 -2.641113 -3.011664 0.378115 32 1 0 -5.117821 -2.514516 0.561068 33 1 0 -4.651546 -0.883873 1.096725 34 1 0 -5.015985 -1.157718 -0.601591 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4408863 0.3299921 0.2056460 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 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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 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 **** 32 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 33 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 34 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 618 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 884 primitive gaussians, 618 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1179.3732944371 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 582 RedAO= T EigKep= 1.15D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 7.91D-07 NBFU= 580 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) = -732.870075357 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0043 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11920 -10.26870 -10.19025 -10.18891 -10.18832 Alpha occ. eigenvalues -- -10.18513 -10.18168 -10.18097 -10.18080 -10.18033 Alpha occ. eigenvalues -- -10.18000 -10.17937 -10.17589 -10.17399 -10.17364 Alpha occ. eigenvalues -- -10.17310 -10.17266 -10.17212 -1.05442 -0.87724 Alpha occ. eigenvalues -- -0.86013 -0.82131 -0.78349 -0.75685 -0.75365 Alpha occ. eigenvalues -- -0.74848 -0.74407 -0.69665 -0.62889 -0.61673 Alpha occ. eigenvalues -- -0.60597 -0.60215 -0.55866 -0.54123 -0.52334 Alpha occ. eigenvalues -- -0.51000 -0.48368 -0.47600 -0.47274 -0.46430 Alpha occ. eigenvalues -- -0.45841 -0.45077 -0.44610 -0.43450 -0.43067 Alpha occ. eigenvalues -- -0.42347 -0.42163 -0.41195 -0.39586 -0.38216 Alpha occ. eigenvalues -- -0.37650 -0.37123 -0.36397 -0.35937 -0.35474 Alpha occ. eigenvalues -- -0.34541 -0.33533 -0.29394 -0.26760 -0.26527 Alpha occ. eigenvalues -- -0.25952 -0.25640 -0.22662 Alpha virt. eigenvalues -- -0.04219 -0.02906 -0.02569 -0.02194 -0.01027 Alpha virt. eigenvalues -- -0.00673 0.00642 0.01009 0.01896 0.02497 Alpha virt. eigenvalues -- 0.02831 0.03311 0.03591 0.03876 0.03972 Alpha virt. eigenvalues -- 0.04760 0.05064 0.05443 0.05686 0.06151 Alpha virt. eigenvalues -- 0.06887 0.07268 0.07307 0.07654 0.08680 Alpha virt. eigenvalues -- 0.09081 0.09754 0.09866 0.10158 0.10399 Alpha virt. eigenvalues -- 0.10820 0.11382 0.11939 0.12487 0.12576 Alpha virt. eigenvalues -- 0.12945 0.13056 0.13443 0.14194 0.14470 Alpha virt. eigenvalues -- 0.14635 0.15118 0.15623 0.15802 0.15968 Alpha virt. eigenvalues -- 0.16150 0.16606 0.17047 0.17575 0.18293 Alpha virt. eigenvalues -- 0.18532 0.18888 0.19144 0.19210 0.19736 Alpha virt. eigenvalues -- 0.19844 0.20006 0.20157 0.20651 0.20884 Alpha virt. eigenvalues -- 0.21124 0.21612 0.21893 0.22014 0.22362 Alpha virt. eigenvalues -- 0.22631 0.22681 0.23242 0.23421 0.23861 Alpha virt. eigenvalues -- 0.24131 0.24340 0.24875 0.25150 0.25405 Alpha virt. eigenvalues -- 0.25745 0.25906 0.26103 0.26476 0.26944 Alpha virt. eigenvalues -- 0.27802 0.27818 0.28045 0.28399 0.28625 Alpha virt. eigenvalues -- 0.29435 0.29544 0.30365 0.30668 0.30858 Alpha virt. eigenvalues -- 0.31403 0.31716 0.31900 0.32414 0.32732 Alpha virt. eigenvalues -- 0.33310 0.33627 0.34261 0.34415 0.35038 Alpha virt. eigenvalues -- 0.35929 0.36198 0.37274 0.38602 0.39362 Alpha virt. eigenvalues -- 0.39934 0.41839 0.42946 0.43679 0.44786 Alpha virt. eigenvalues -- 0.45308 0.46222 0.47040 0.48556 0.49378 Alpha virt. eigenvalues -- 0.49983 0.50383 0.50774 0.51102 0.51337 Alpha virt. eigenvalues -- 0.51867 0.52300 0.52908 0.53464 0.53565 Alpha virt. eigenvalues -- 0.54592 0.55081 0.55239 0.55714 0.56193 Alpha virt. eigenvalues -- 0.56527 0.57599 0.58430 0.58544 0.59352 Alpha virt. eigenvalues -- 0.60054 0.61014 0.61318 0.61809 0.62046 Alpha virt. eigenvalues -- 0.62667 0.62892 0.63690 0.63871 0.64150 Alpha virt. eigenvalues -- 0.64458 0.64605 0.65054 0.65577 0.65690 Alpha virt. eigenvalues -- 0.65931 0.66407 0.66976 0.67857 0.68474 Alpha virt. eigenvalues -- 0.68757 0.69123 0.69951 0.70485 0.70609 Alpha virt. eigenvalues -- 0.71464 0.71615 0.72227 0.72417 0.73241 Alpha virt. eigenvalues -- 0.74042 0.74331 0.75009 0.75847 0.76166 Alpha virt. eigenvalues -- 0.76629 0.77419 0.77521 0.77713 0.78253 Alpha virt. eigenvalues -- 0.78665 0.79468 0.80164 0.80337 0.80960 Alpha virt. eigenvalues -- 0.81100 0.81623 0.81907 0.82150 0.82794 Alpha virt. eigenvalues -- 0.83065 0.83401 0.84421 0.84679 0.85958 Alpha virt. eigenvalues -- 0.86103 0.86974 0.87136 0.88825 0.88969 Alpha virt. eigenvalues -- 0.90157 0.90667 0.91229 0.93834 0.94825 Alpha virt. eigenvalues -- 0.95269 0.95407 0.96451 0.98487 0.99034 Alpha virt. eigenvalues -- 1.00452 1.01964 1.02481 1.03460 1.04645 Alpha virt. eigenvalues -- 1.04985 1.07403 1.08006 1.08420 1.09024 Alpha virt. eigenvalues -- 1.10677 1.11015 1.12109 1.13230 1.15638 Alpha virt. eigenvalues -- 1.15931 1.16692 1.18076 1.19048 1.19605 Alpha virt. eigenvalues -- 1.20660 1.21223 1.21967 1.22307 1.23400 Alpha virt. eigenvalues -- 1.24339 1.24836 1.25456 1.26215 1.27451 Alpha virt. eigenvalues -- 1.28240 1.28874 1.29648 1.30597 1.31665 Alpha virt. eigenvalues -- 1.32452 1.32728 1.33252 1.34211 1.34411 Alpha virt. eigenvalues -- 1.35296 1.35862 1.36488 1.37580 1.37949 Alpha virt. eigenvalues -- 1.38830 1.39783 1.40360 1.41478 1.43204 Alpha virt. eigenvalues -- 1.43966 1.45190 1.45765 1.48076 1.49120 Alpha virt. eigenvalues -- 1.49763 1.51640 1.53042 1.53969 1.54153 Alpha virt. eigenvalues -- 1.55022 1.55872 1.56715 1.57761 1.58416 Alpha virt. eigenvalues -- 1.59074 1.61789 1.62860 1.62981 1.64520 Alpha virt. eigenvalues -- 1.65725 1.67019 1.67539 1.68393 1.70225 Alpha virt. eigenvalues -- 1.70622 1.73412 1.73819 1.75488 1.78714 Alpha virt. eigenvalues -- 1.79135 1.80117 1.80970 1.81827 1.82411 Alpha virt. eigenvalues -- 1.86662 1.87878 1.89029 1.91103 1.92006 Alpha virt. eigenvalues -- 1.93178 1.95221 1.97259 1.98668 1.99100 Alpha virt. eigenvalues -- 2.01638 2.02360 2.03376 2.07030 2.15287 Alpha virt. eigenvalues -- 2.15652 2.19581 2.20144 2.22782 2.24323 Alpha virt. eigenvalues -- 2.24927 2.25244 2.26812 2.29346 2.31911 Alpha virt. eigenvalues -- 2.32921 2.33826 2.34586 2.35604 2.36138 Alpha virt. eigenvalues -- 2.36475 2.39086 2.41778 2.46817 2.49660 Alpha virt. eigenvalues -- 2.53889 2.54748 2.57714 2.59047 2.61469 Alpha virt. eigenvalues -- 2.63686 2.66027 2.66457 2.67035 2.67212 Alpha virt. eigenvalues -- 2.67662 2.68546 2.69271 2.72611 2.73962 Alpha virt. eigenvalues -- 2.74828 2.75839 2.76466 2.76739 2.77196 Alpha virt. eigenvalues -- 2.77780 2.78691 2.80300 2.83281 2.84340 Alpha virt. eigenvalues -- 2.84880 2.85412 2.85801 2.86940 2.88082 Alpha virt. eigenvalues -- 2.88842 2.90373 2.91788 2.92169 2.93547 Alpha virt. eigenvalues -- 2.93924 2.97728 2.98174 2.98628 2.99837 Alpha virt. eigenvalues -- 3.01246 3.04409 3.08010 3.08908 3.09557 Alpha virt. eigenvalues -- 3.11748 3.12047 3.12547 3.13025 3.13816 Alpha virt. eigenvalues -- 3.14449 3.15620 3.17602 3.19750 3.20702 Alpha virt. eigenvalues -- 3.21007 3.22421 3.23423 3.25613 3.26426 Alpha virt. eigenvalues -- 3.27983 3.28314 3.28925 3.29795 3.30576 Alpha virt. eigenvalues -- 3.31189 3.31458 3.32046 3.32450 3.33502 Alpha virt. eigenvalues -- 3.35072 3.35340 3.36987 3.37661 3.39411 Alpha virt. eigenvalues -- 3.40385 3.41039 3.41803 3.43532 3.44910 Alpha virt. eigenvalues -- 3.46066 3.46341 3.47650 3.48359 3.49224 Alpha virt. eigenvalues -- 3.49981 3.50642 3.50760 3.51543 3.53526 Alpha virt. eigenvalues -- 3.54231 3.55442 3.56343 3.56966 3.58147 Alpha virt. eigenvalues -- 3.58370 3.59085 3.59397 3.60175 3.60780 Alpha virt. eigenvalues -- 3.61486 3.62618 3.63195 3.64060 3.64941 Alpha virt. eigenvalues -- 3.65917 3.66813 3.67851 3.68577 3.69437 Alpha virt. eigenvalues -- 3.71734 3.73265 3.74275 3.75594 3.75983 Alpha virt. eigenvalues -- 3.76617 3.76729 3.78108 3.79050 3.80349 Alpha virt. eigenvalues -- 3.81610 3.81976 3.84923 3.85462 3.86524 Alpha virt. eigenvalues -- 3.87459 3.88292 3.90413 3.90953 3.92174 Alpha virt. eigenvalues -- 3.92955 3.93770 3.95353 3.95803 3.96291 Alpha virt. eigenvalues -- 3.97046 3.98043 3.99284 4.00935 4.03885 Alpha virt. eigenvalues -- 4.05668 4.11696 4.13857 4.17247 4.19275 Alpha virt. eigenvalues -- 4.20958 4.21902 4.22819 4.27126 4.29208 Alpha virt. eigenvalues -- 4.30942 4.43268 4.49749 4.53662 4.55054 Alpha virt. eigenvalues -- 4.56117 4.60367 4.63387 4.70364 4.78393 Alpha virt. eigenvalues -- 4.82711 4.84097 4.98735 5.07639 5.09452 Alpha virt. eigenvalues -- 5.29680 5.30733 5.33355 6.00294 6.82923 Alpha virt. eigenvalues -- 6.86131 7.07074 7.23355 7.25599 23.66901 Alpha virt. eigenvalues -- 23.72902 23.87143 23.92884 23.97279 24.00446 Alpha virt. eigenvalues -- 24.00696 24.01688 24.02737 24.06659 24.09272 Alpha virt. eigenvalues -- 24.10852 24.12436 24.13369 24.16601 24.18264 Alpha virt. eigenvalues -- 24.38860 50.00999 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.11920 -10.26870 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321 4PZ 0.00809 322 16 H 1S 0.28042 323 2S 0.51507 324 3S 0.06726 325 4PX 0.01146 326 4PY 0.00887 327 4PZ 0.00747 328 17 C 1S 1.10332 329 2S 0.88488 330 2PX 0.18923 331 2PY 0.22558 332 2PZ 0.23243 333 3S 0.77552 334 3PX 0.44716 335 3PY 0.52784 336 3PZ 0.51842 337 4S 0.35118 338 4PX 0.30462 339 4PY 0.07911 340 4PZ 0.17301 341 5S -0.18893 342 5PX -0.00907 343 5PY 0.04151 344 5PZ -0.43536 345 6D 0 0.00401 346 6D+1 0.00255 347 6D-1 0.00563 348 6D+2 0.00264 349 6D-2 0.00237 350 7D 0 0.03340 351 7D+1 0.02089 352 7D-1 0.03595 353 7D+2 0.02544 354 7D-2 0.02291 355 18 C 1S 1.10328 356 2S 0.88500 357 2PX 0.18643 358 2PY 0.23944 359 2PZ 0.22687 360 3S 0.77936 361 3PX 0.44190 362 3PY 0.52345 363 3PZ 0.49588 364 4S 0.39768 365 4PX 0.34159 366 4PY 0.15590 367 4PZ 0.26113 368 5S 0.04899 369 5PX 0.01184 370 5PY 0.14286 371 5PZ -0.01640 372 6D 0 0.00327 373 6D+1 0.00176 374 6D-1 0.00473 375 6D+2 0.00295 376 6D-2 0.00248 377 7D 0 0.01387 378 7D+1 0.00690 379 7D-1 0.02240 380 7D+2 0.01453 381 7D-2 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0.44140 443 3PY 0.52130 444 3PZ 0.49853 445 4S 0.37428 446 4PX 0.30933 447 4PY 0.18022 448 4PZ 0.22758 449 5S 0.10016 450 5PX 0.01135 451 5PY 0.05105 452 5PZ 0.02485 453 6D 0 0.00331 454 6D+1 0.00188 455 6D-1 0.00471 456 6D+2 0.00299 457 6D-2 0.00252 458 7D 0 0.01251 459 7D+1 0.00615 460 7D-1 0.01840 461 7D+2 0.01433 462 7D-2 0.01894 463 22 C 1S 1.10328 464 2S 0.88501 465 2PX 0.18614 466 2PY 0.23867 467 2PZ 0.22785 468 3S 0.77991 469 3PX 0.44038 470 3PY 0.52058 471 3PZ 0.50102 472 4S 0.39279 473 4PX 0.32901 474 4PY 0.18121 475 4PZ 0.24430 476 5S 0.19274 477 5PX 0.07778 478 5PY 0.19361 479 5PZ -0.00731 480 6D 0 0.00342 481 6D+1 0.00195 482 6D-1 0.00474 483 6D+2 0.00271 484 6D-2 0.00234 485 7D 0 0.01183 486 7D+1 0.01248 487 7D-1 0.02554 488 7D+2 0.00923 489 7D-2 0.01904 490 23 H 1S 0.28023 491 2S 0.52193 492 3S 0.07031 493 4PX 0.00859 494 4PY 0.00785 495 4PZ 0.01117 496 24 H 1S 0.28086 497 2S 0.52585 498 3S 0.07999 499 4PX 0.00661 500 4PY 0.00621 501 4PZ 0.01467 502 25 H 1S 0.28080 503 2S 0.52635 504 3S 0.08035 505 4PX 0.00623 506 4PY 0.01717 507 4PZ 0.00417 508 26 H 1S 0.28088 509 2S 0.52641 510 3S 0.08025 511 4PX 0.00851 512 4PY 0.00768 513 4PZ 0.01130 514 27 H 1S 0.28086 515 2S 0.52447 516 3S 0.07498 517 4PX 0.00636 518 4PY 0.00644 519 4PZ 0.01471 520 28 H 1S 0.27985 521 2S 0.50789 522 3S 0.05744 523 4PX 0.00503 524 4PY 0.01687 525 4PZ 0.00630 526 29 H 1S 0.27374 527 2S 0.49995 528 3S 0.05628 529 4PX 0.00539 530 4PY 0.00513 531 4PZ 0.01418 532 30 H 1S 0.27768 533 2S 0.49658 534 3S 0.04856 535 4PX 0.00524 536 4PY 0.01465 537 4PZ 0.00645 538 31 O 1S 1.08395 539 2S 0.90900 540 2PX 0.37595 541 2PY 0.31261 542 2PZ 0.28116 543 3S 1.01610 544 3PX 0.75515 545 3PY 0.65322 546 3PZ 0.59357 547 4S 0.90390 548 4PX 0.55755 549 4PY 0.38111 550 4PZ 0.48156 551 5S 0.04037 552 5PX 0.02820 553 5PY -0.00295 554 5PZ 0.01377 555 6D 0 0.00045 556 6D+1 0.00020 557 6D-1 0.00078 558 6D+2 0.00097 559 6D-2 0.00100 560 7D 0 0.00356 561 7D+1 0.00254 562 7D-1 0.00870 563 7D+2 0.00757 564 7D-2 0.00646 565 32 H 1S 0.27822 566 2S 0.48705 567 3S 0.06341 568 4PX 0.00731 569 4PY 0.01208 570 4PZ 0.00566 571 33 H 1S 0.27462 572 2S 0.49042 573 3S 0.06265 574 4PX 0.00488 575 4PY 0.00952 576 4PZ 0.01065 577 34 H 1S 0.27664 578 2S 0.49497 579 3S 0.07263 580 4PX 0.00702 581 4PY 0.00684 582 4PZ 0.01135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.831921 -0.213629 0.163531 -0.147353 -0.214087 -0.007692 2 C -0.213629 5.501833 -0.589533 0.725365 -0.111593 -0.057179 3 C 0.163531 -0.589533 8.729616 -3.026425 0.435220 -0.036136 4 C -0.147353 0.725365 -3.026425 13.306775 -4.176019 -1.163254 5 C -0.214087 -0.111593 0.435220 -4.176019 10.539367 0.081352 6 C -0.007692 -0.057179 -0.036136 -1.163254 0.081352 8.211279 7 C -0.004917 -0.015030 0.368927 -0.784879 0.482627 -0.234903 8 C -0.002045 0.010214 0.012731 -0.384790 0.486904 -0.086371 9 C 0.000664 0.001246 0.003634 0.059017 -0.212934 -0.544435 10 C -0.002497 -0.008398 -0.044945 -0.168225 0.151652 -0.223327 11 C 0.000561 -0.001079 -0.353012 1.158321 -1.173275 -0.568210 12 H 0.000001 0.000073 -0.002731 0.006701 -0.034338 -0.023561 13 H -0.000000 -0.000003 -0.000154 -0.002044 -0.001663 0.025406 14 H -0.000000 -0.000005 -0.000025 -0.000762 0.000010 0.002325 15 H 0.000002 0.000056 0.000021 0.001722 0.005325 0.004522 16 H 0.000019 0.001395 -0.015410 0.004665 -0.025388 -0.082369 17 C -0.000549 0.081890 -0.331387 0.949197 -0.837975 -0.405396 18 C 0.007091 -0.056505 0.235651 -0.348546 -0.526349 0.498701 19 C 0.014010 -0.016831 0.061494 0.461065 -0.179450 -0.357507 20 C -0.000370 0.001676 0.063155 -0.218206 -0.025105 0.083978 21 C 0.000608 0.011193 -0.154121 0.329313 0.125955 -0.165380 22 C -0.007811 0.046312 0.120795 -1.052719 0.974215 0.056716 23 H -0.000165 -0.000439 -0.002415 -0.023758 -0.016903 0.021228 24 H -0.000001 0.000015 0.000206 0.000827 0.003593 0.001652 25 H 0.000002 -0.000024 -0.000092 0.000442 -0.002145 0.000160 26 H -0.000060 -0.000080 -0.001084 -0.000940 0.007977 0.002528 27 H 0.000315 0.001929 0.001945 0.014993 -0.050289 0.003316 28 H 0.003094 -0.008161 -0.053833 0.490183 -0.096771 -0.038870 29 H -0.013975 -0.059681 0.469114 -0.061008 0.002318 0.010175 30 H 0.028825 -0.053349 0.466315 -0.056734 -0.056628 -0.026141 31 O -0.044186 0.433332 -0.013247 0.068779 -0.151191 0.021649 32 H 0.454796 -0.076280 -0.001617 0.006905 -0.004072 -0.000177 33 H 0.374783 -0.002633 -0.005610 0.003878 -0.008018 -0.000772 34 H 0.367827 -0.034159 0.016470 -0.008623 0.017668 0.000649 7 8 9 10 11 12 1 C -0.004917 -0.002045 0.000664 -0.002497 0.000561 0.000001 2 C -0.015030 0.010214 0.001246 -0.008398 -0.001079 0.000073 3 C 0.368927 0.012731 0.003634 -0.044945 -0.353012 -0.002731 4 C -0.784879 -0.384790 0.059017 -0.168225 1.158321 0.006701 5 C 0.482627 0.486904 -0.212934 0.151652 -1.173275 -0.034338 6 C -0.234903 -0.086371 -0.544435 -0.223327 -0.568210 -0.023561 7 C 9.626798 -0.436133 0.466715 -1.072657 -2.221890 0.039937 8 C -0.436133 6.579405 0.134936 0.437726 -0.917862 -0.007525 9 C 0.466715 0.134936 5.408741 0.122742 0.389676 0.025690 10 C -1.072657 0.437726 0.122742 6.911446 -0.212134 -0.095787 11 C -2.221890 -0.917862 0.389676 -0.212134 9.918153 0.426169 12 H 0.039937 -0.007525 0.025690 -0.095787 0.426169 0.566480 13 H -0.006364 0.022182 -0.067235 0.424029 -0.059388 -0.005749 14 H 0.013009 -0.053979 0.419498 -0.060261 0.015635 -0.000418 15 H -0.022266 0.410218 -0.067654 0.020215 -0.015468 0.000100 16 H 0.495923 -0.065629 0.029650 -0.006518 0.009727 -0.000450 17 C -0.576453 -0.013397 -0.014615 0.125762 0.465904 0.003600 18 C 0.180004 -0.015701 0.003406 -0.017432 -0.160319 0.009094 19 C -0.146370 -0.019303 0.001233 0.024604 0.259127 -0.003597 20 C 0.046552 0.003539 -0.000235 -0.014095 -0.079981 0.001293 21 C -0.065513 0.024878 -0.007411 0.020027 0.205132 -0.005552 22 C 0.214681 0.029839 -0.002279 -0.049990 -0.445207 -0.003220 23 H 0.003404 0.000315 0.000247 -0.004918 -0.008889 0.000292 24 H 0.000507 -0.000134 0.000067 -0.000712 -0.000639 -0.000008 25 H 0.000024 -0.000009 0.000001 -0.000140 -0.000588 0.000000 26 H 0.000411 0.000035 -0.000015 -0.000090 -0.001454 -0.000011 27 H -0.000838 -0.000743 0.000282 -0.003208 -0.002410 -0.000104 28 H 0.032809 -0.001945 -0.000249 -0.001270 -0.020956 0.000166 29 H 0.001414 -0.000034 0.000028 0.000115 0.001025 -0.000003 30 H 0.008570 0.001183 -0.000175 -0.000224 -0.009527 0.000019 31 O -0.022288 0.002154 0.000460 -0.001262 0.001141 -0.000000 32 H 0.000020 0.000020 -0.000001 0.000001 0.000004 0.000000 33 H 0.000287 0.000023 -0.000001 0.000002 -0.000103 0.000000 34 H -0.000056 -0.000001 -0.000000 0.000007 0.000120 0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000000 0.000002 0.000019 -0.000549 0.007091 2 C -0.000003 -0.000005 0.000056 0.001395 0.081890 -0.056505 3 C -0.000154 -0.000025 0.000021 -0.015410 -0.331387 0.235651 4 C -0.002044 -0.000762 0.001722 0.004665 0.949197 -0.348546 5 C -0.001663 0.000010 0.005325 -0.025388 -0.837975 -0.526349 6 C 0.025406 0.002325 0.004522 -0.082369 -0.405396 0.498701 7 C -0.006364 0.013009 -0.022266 0.495923 -0.576453 0.180004 8 C 0.022182 -0.053979 0.410218 -0.065629 -0.013397 -0.015701 9 C -0.067235 0.419498 -0.067654 0.029650 -0.014615 0.003406 10 C 0.424029 -0.060261 0.020215 -0.006518 0.125762 -0.017432 11 C -0.059388 0.015635 -0.015468 0.009727 0.465904 -0.160319 12 H -0.005749 -0.000418 0.000100 -0.000450 0.003600 0.009094 13 H 0.593198 -0.005832 -0.000431 0.000102 0.002631 0.001967 14 H -0.005832 0.593669 -0.005819 -0.000419 0.000216 -0.000017 15 H -0.000431 -0.005819 0.591272 -0.005889 0.000198 0.000157 16 H 0.000102 -0.000419 -0.005889 0.555092 -0.002999 0.001652 17 C 0.002631 0.000216 0.000198 -0.002999 7.053303 0.349845 18 C 0.001967 -0.000017 0.000157 0.001652 0.349845 8.058735 19 C 0.000030 -0.000001 0.000012 -0.000098 0.007277 -0.091058 20 C -0.000049 0.000000 -0.000005 0.000006 -0.521927 0.101820 21 C -0.000272 -0.000081 -0.000038 -0.000397 0.058533 -0.275917 22 C -0.003013 -0.000148 -0.000563 -0.005471 -0.938106 -2.121924 23 H 0.000004 0.000001 -0.000005 0.000015 -0.030086 0.028503 24 H 0.000000 -0.000000 -0.000000 -0.000000 0.006911 -0.006815 25 H -0.000000 0.000000 0.000000 0.000000 -0.002544 0.018547 26 H 0.000000 0.000000 -0.000000 0.000000 0.002840 -0.022720 27 H 0.000000 -0.000000 0.000000 -0.000003 -0.038757 0.439656 28 H 0.000003 -0.000001 0.000100 0.002227 0.011008 0.005927 29 H 0.000000 0.000000 -0.000000 0.000071 -0.043726 0.029008 30 H -0.000000 0.000000 0.000000 -0.000027 0.018512 -0.008684 31 O -0.000000 0.000000 -0.000007 0.001092 -0.003267 0.000314 32 H 0.000000 -0.000000 0.000000 0.000000 0.000657 -0.000139 33 H 0.000000 -0.000000 0.000000 -0.000001 0.000247 0.000378 34 H 0.000000 0.000000 -0.000000 0.000000 -0.001120 0.000984 19 20 21 22 23 24 1 C 0.014010 -0.000370 0.000608 -0.007811 -0.000165 -0.000001 2 C -0.016831 0.001676 0.011193 0.046312 -0.000439 0.000015 3 C 0.061494 0.063155 -0.154121 0.120795 -0.002415 0.000206 4 C 0.461065 -0.218206 0.329313 -1.052719 -0.023758 0.000827 5 C -0.179450 -0.025105 0.125955 0.974215 -0.016903 0.003593 6 C -0.357507 0.083978 -0.165380 0.056716 0.021228 0.001652 7 C -0.146370 0.046552 -0.065513 0.214681 0.003404 0.000507 8 C -0.019303 0.003539 0.024878 0.029839 0.000315 -0.000134 9 C 0.001233 -0.000235 -0.007411 -0.002279 0.000247 0.000067 10 C 0.024604 -0.014095 0.020027 -0.049990 -0.004918 -0.000712 11 C 0.259127 -0.079981 0.205132 -0.445207 -0.008889 -0.000639 12 H -0.003597 0.001293 -0.005552 -0.003220 0.000292 -0.000008 13 H 0.000030 -0.000049 -0.000272 -0.003013 0.000004 0.000000 14 H -0.000001 0.000000 -0.000081 -0.000148 0.000001 -0.000000 15 H 0.000012 -0.000005 -0.000038 -0.000563 -0.000005 -0.000000 16 H -0.000098 0.000006 -0.000397 -0.005471 0.000015 -0.000000 17 C 0.007277 -0.521927 0.058533 -0.938106 -0.030086 0.006911 18 C -0.091058 0.101820 -0.275917 -2.121924 0.028503 -0.006815 19 C 5.986797 0.174616 0.339605 -0.572351 -0.008540 0.017925 20 C 0.174616 5.400130 0.091406 0.606700 0.024816 -0.059741 21 C 0.339605 0.091406 6.348567 -0.893807 -0.105551 0.410968 22 C -0.572351 0.606700 -0.893807 10.169474 0.466687 -0.037111 23 H -0.008540 0.024816 -0.105551 0.466687 0.563220 -0.006002 24 H 0.017925 -0.059741 0.410968 -0.037111 -0.006002 0.588754 25 H -0.066662 0.431696 -0.066778 0.025217 -0.000422 -0.005736 26 H 0.412013 -0.068847 0.022670 -0.016392 0.000096 -0.000428 27 H -0.067093 0.027196 -0.005298 0.022728 -0.000453 0.000099 28 H -0.000287 -0.000370 0.002255 -0.002528 -0.000139 -0.000001 29 H 0.000288 -0.003393 0.003892 -0.024050 0.000019 -0.000001 30 H 0.000718 0.003681 -0.003527 0.026276 -0.000117 -0.000006 31 O 0.001054 -0.000297 0.000615 -0.001758 0.000027 -0.000000 32 H -0.000007 -0.000017 0.000020 -0.000110 -0.000000 0.000000 33 H 0.000154 -0.000017 0.000218 -0.000786 -0.000001 0.000000 34 H -0.000476 0.000082 -0.000186 -0.000048 0.000000 -0.000000 25 26 27 28 29 30 1 C 0.000002 -0.000060 0.000315 0.003094 -0.013975 0.028825 2 C -0.000024 -0.000080 0.001929 -0.008161 -0.059681 -0.053349 3 C -0.000092 -0.001084 0.001945 -0.053833 0.469114 0.466315 4 C 0.000442 -0.000940 0.014993 0.490183 -0.061008 -0.056734 5 C -0.002145 0.007977 -0.050289 -0.096771 0.002318 -0.056628 6 C 0.000160 0.002528 0.003316 -0.038870 0.010175 -0.026141 7 C 0.000024 0.000411 -0.000838 0.032809 0.001414 0.008570 8 C -0.000009 0.000035 -0.000743 -0.001945 -0.000034 0.001183 9 C 0.000001 -0.000015 0.000282 -0.000249 0.000028 -0.000175 10 C -0.000140 -0.000090 -0.003208 -0.001270 0.000115 -0.000224 11 C -0.000588 -0.001454 -0.002410 -0.020956 0.001025 -0.009527 12 H 0.000000 -0.000011 -0.000104 0.000166 -0.000003 0.000019 13 H -0.000000 0.000000 0.000000 0.000003 0.000000 -0.000000 14 H 0.000000 0.000000 -0.000000 -0.000001 0.000000 0.000000 15 H 0.000000 -0.000000 0.000000 0.000100 -0.000000 0.000000 16 H 0.000000 0.000000 -0.000003 0.002227 0.000071 -0.000027 17 C -0.002544 0.002840 -0.038757 0.011008 -0.043726 0.018512 18 C 0.018547 -0.022720 0.439656 0.005927 0.029008 -0.008684 19 C -0.066662 0.412013 -0.067093 -0.000287 0.000288 0.000718 20 C 0.431696 -0.068847 0.027196 -0.000370 -0.003393 0.003681 21 C -0.066778 0.022670 -0.005298 0.002255 0.003892 -0.003527 22 C 0.025217 -0.016392 0.022728 -0.002528 -0.024050 0.026276 23 H -0.000422 0.000096 -0.000453 -0.000139 0.000019 -0.000117 24 H -0.005736 -0.000428 0.000099 -0.000001 -0.000001 -0.000006 25 H 0.590378 -0.005808 -0.000447 0.000000 0.000000 0.000000 26 H -0.005808 0.590623 -0.006262 -0.000002 0.000036 -0.000006 27 H -0.000447 -0.006262 0.573837 -0.000440 -0.000839 -0.001269 28 H 0.000000 -0.000002 -0.000440 0.549413 -0.000510 0.007219 29 H 0.000000 0.000036 -0.000839 -0.000510 0.585220 -0.039922 30 H 0.000000 -0.000006 -0.001269 0.007219 -0.039922 0.545087 31 O -0.000000 0.000000 -0.000024 -0.004732 -0.003098 -0.000660 32 H 0.000000 -0.000000 0.000001 0.000017 -0.000405 0.000337 33 H -0.000000 0.000000 0.000001 -0.000017 0.000376 -0.000196 34 H -0.000000 0.000000 -0.000006 0.000030 0.002214 -0.000391 31 32 33 34 1 C -0.044186 0.454796 0.374783 0.367827 2 C 0.433332 -0.076280 -0.002633 -0.034159 3 C -0.013247 -0.001617 -0.005610 0.016470 4 C 0.068779 0.006905 0.003878 -0.008623 5 C -0.151191 -0.004072 -0.008018 0.017668 6 C 0.021649 -0.000177 -0.000772 0.000649 7 C -0.022288 0.000020 0.000287 -0.000056 8 C 0.002154 0.000020 0.000023 -0.000001 9 C 0.000460 -0.000001 -0.000001 -0.000000 10 C -0.001262 0.000001 0.000002 0.000007 11 C 0.001141 0.000004 -0.000103 0.000120 12 H -0.000000 0.000000 0.000000 0.000000 13 H -0.000000 0.000000 0.000000 0.000000 14 H 0.000000 -0.000000 -0.000000 0.000000 15 H -0.000007 0.000000 0.000000 -0.000000 16 H 0.001092 0.000000 -0.000001 0.000000 17 C -0.003267 0.000657 0.000247 -0.001120 18 C 0.000314 -0.000139 0.000378 0.000984 19 C 0.001054 -0.000007 0.000154 -0.000476 20 C -0.000297 -0.000017 -0.000017 0.000082 21 C 0.000615 0.000020 0.000218 -0.000186 22 C -0.001758 -0.000110 -0.000786 -0.000048 23 H 0.000027 -0.000000 -0.000001 0.000000 24 H -0.000000 0.000000 0.000000 -0.000000 25 H -0.000000 0.000000 -0.000000 -0.000000 26 H 0.000000 -0.000000 0.000000 0.000000 27 H -0.000024 0.000001 0.000001 -0.000006 28 H -0.004732 0.000017 -0.000017 0.000030 29 H -0.003098 -0.000405 0.000376 0.002214 30 H -0.000660 0.000337 -0.000196 -0.000391 31 O 8.122505 0.004989 0.000146 0.004200 32 H 0.004989 0.515743 -0.022220 -0.024736 33 H 0.000146 -0.022220 0.540384 -0.027755 34 H 0.004200 -0.024736 -0.027755 0.556757 Mulliken charges: 1 1 C -0.588715 2 C 0.488062 3 C -0.517047 4 C 0.036135 5 C 0.590012 6 C 0.996044 7 C -0.372060 8 C -0.150705 9 C -0.150692 10 C -0.250239 11 C -0.598308 12 H 0.103439 13 H 0.082644 14 H 0.083406 15 H 0.084224 16 H 0.109434 17 C 0.623773 18 C -0.319316 19 C -0.232390 20 C -0.069688 21 C -0.246028 22 C -0.580246 23 H 0.099929 24 H 0.085813 25 H 0.084928 26 H 0.084973 27 H 0.092185 28 H 0.126633 29 H 0.145331 30 H 0.150837 31 O -0.416438 32 H 0.146270 33 H 0.147251 34 H 0.130549 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.164645 2 C 0.488062 3 C -0.220878 4 C 0.162767 5 C 0.590012 6 C 0.996044 7 C -0.262627 8 C -0.066480 9 C -0.067286 10 C -0.167595 11 C -0.494869 17 C 0.623773 18 C -0.227130 19 C -0.147417 20 C 0.015239 21 C -0.160215 22 C -0.480317 31 O -0.416438 Electronic spatial extent (au): = 5310.1859 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2314 Y= 2.6114 Z= -0.6269 Tot= 2.9545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.9627 YY= -110.9568 ZZ= -105.3309 XY= -5.8035 XZ= 4.1177 YZ= 0.8956 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7874 YY= -7.2067 ZZ= -1.5808 XY= -5.8035 XZ= 4.1177 YZ= 0.8956 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.2009 YYY= 46.3176 ZZZ= 3.1176 XYY= 19.0489 XXY= -13.6147 XXZ= -9.0725 XZZ= -16.4196 YZZ= 5.8254 YYZ= 2.7691 XYZ= -8.2402 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3648.5960 YYYY= -2879.4123 ZZZZ= -441.6641 XXXY= 50.3327 XXXZ= -15.2448 YYYX= -142.1903 YYYZ= 22.1139 ZZZX= 16.1490 ZZZY= 4.0949 XXYY= -1187.8537 XXZZ= -763.1785 YYZZ= -538.1757 XXYZ= -26.0184 YYXZ= 55.5976 ZZXY= 22.4160 N-N= 1.179373294437D+03 E-N=-4.061607707956D+03 KE= 7.297131689459D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.119202 29.127219 2 O -10.268700 15.957721 3 O -10.190254 15.951490 4 O -10.188907 15.953424 5 O -10.188319 15.951872 6 O -10.185130 15.952632 7 O -10.181676 15.949515 8 O -10.180968 15.949469 9 O -10.180798 15.953836 10 O -10.180335 15.954827 11 O -10.180004 15.953302 12 O -10.179374 15.953118 13 O -10.175893 15.952659 14 O -10.173993 15.949509 15 O -10.173645 15.949973 16 O -10.173099 15.954869 17 O -10.172662 15.953390 18 O -10.172115 15.952998 19 O -1.054417 2.686982 20 O -0.877240 1.475111 21 O -0.860134 1.498599 22 O -0.821309 1.524266 23 O -0.783491 1.534231 24 O -0.756848 1.602239 25 O -0.753651 1.606815 26 O -0.748482 1.615520 27 O -0.744070 1.521072 28 O -0.696646 1.586788 29 O -0.628887 1.475047 30 O -0.616731 1.461497 31 O -0.605973 1.532294 32 O -0.602155 1.516792 33 O -0.558662 1.358672 34 O -0.541232 1.398464 35 O -0.523341 1.286270 36 O -0.510002 1.184462 37 O -0.483682 1.302208 38 O -0.476003 1.213519 39 O -0.472736 1.370585 40 O -0.464295 1.449389 41 O -0.458407 1.384839 42 O -0.450773 1.449967 43 O -0.446096 1.487452 44 O -0.434497 1.256718 45 O -0.430668 1.245029 46 O -0.423466 1.243081 47 O -0.421628 1.569494 48 O -0.411948 1.191653 49 O -0.395856 1.404155 50 O -0.382157 1.248128 51 O -0.376500 1.065540 52 O -0.371226 1.075979 53 O -0.363973 1.625365 54 O -0.359370 1.582051 55 O -0.354744 1.402756 56 O -0.345414 1.466356 57 O -0.335334 1.528714 58 O -0.293940 1.201302 59 O -0.267599 1.265689 60 O -0.265266 1.446858 61 O -0.259516 1.765157 62 O -0.256395 1.153942 63 O -0.226616 1.273712 64 V -0.042188 1.282921 65 V -0.029056 1.560178 66 V -0.025693 1.286614 67 V -0.021944 1.335147 68 V -0.010269 1.201894 69 V -0.006727 0.449279 70 V 0.006423 0.332097 71 V 0.010087 0.292202 72 V 0.018965 0.296280 73 V 0.024971 0.331308 74 V 0.028313 0.283007 75 V 0.033113 0.694109 76 V 0.035909 0.478788 77 V 0.038758 0.528730 78 V 0.039715 0.316808 79 V 0.047604 0.359244 80 V 0.050639 0.282666 81 V 0.054429 0.296959 82 V 0.056864 0.301947 83 V 0.061508 0.296812 84 V 0.068866 0.313389 85 V 0.072679 0.287988 86 V 0.073065 0.316341 87 V 0.076537 0.309895 88 V 0.086802 0.346166 89 V 0.090813 0.315577 90 V 0.097538 0.315002 91 V 0.098660 0.332799 92 V 0.101577 0.372287 93 V 0.103990 0.332227 94 V 0.108202 0.366713 95 V 0.113820 0.442736 96 V 0.119394 0.875251 97 V 0.124867 0.477427 98 V 0.125756 0.587612 99 V 0.129449 0.680915 100 V 0.130561 0.537604 101 V 0.134432 0.466193 102 V 0.141940 0.505561 103 V 0.144697 0.428393 104 V 0.146353 0.629867 105 V 0.151184 0.429051 106 V 0.156228 0.507578 107 V 0.158021 0.517312 108 V 0.159685 0.564516 109 V 0.161496 0.492093 110 V 0.166056 0.623249 111 V 0.170469 0.657347 112 V 0.175754 0.634254 113 V 0.182929 0.750775 114 V 0.185317 0.440195 115 V 0.188881 0.563963 116 V 0.191444 0.621687 117 V 0.192104 0.747872 118 V 0.197358 0.702370 119 V 0.198442 0.798987 120 V 0.200059 0.838044 121 V 0.201571 0.745232 122 V 0.206509 0.758802 123 V 0.208841 0.833960 124 V 0.211241 0.722631 125 V 0.216116 0.678162 126 V 0.218929 0.710374 127 V 0.220137 0.811277 128 V 0.223621 0.616117 129 V 0.226312 0.694082 130 V 0.226812 0.635836 131 V 0.232423 0.757264 132 V 0.234208 0.598087 133 V 0.238606 0.948856 134 V 0.241311 0.915845 135 V 0.243402 0.652655 136 V 0.248754 0.798473 137 V 0.251501 0.813301 138 V 0.254047 0.843700 139 V 0.257452 0.795834 140 V 0.259064 0.774803 141 V 0.261033 0.700486 142 V 0.264761 0.757733 143 V 0.269439 0.880396 144 V 0.278017 0.652468 145 V 0.278181 0.915209 146 V 0.280449 0.691663 147 V 0.283994 0.778665 148 V 0.286249 0.828404 149 V 0.294350 1.138885 150 V 0.295442 0.763424 151 V 0.303652 1.061941 152 V 0.306681 0.857688 153 V 0.308578 0.885460 154 V 0.314028 1.040050 155 V 0.317157 1.077025 156 V 0.319004 1.369316 157 V 0.324136 1.047629 158 V 0.327325 1.052687 159 V 0.333101 0.973460 160 V 0.336272 1.132934 161 V 0.342608 1.005161 162 V 0.344149 0.985481 163 V 0.350381 1.498312 164 V 0.359289 0.912838 165 V 0.361980 1.101215 166 V 0.372737 1.277147 167 V 0.386024 1.265018 168 V 0.393618 1.220707 169 V 0.399342 1.418005 170 V 0.418389 1.124631 171 V 0.429463 1.323394 172 V 0.436786 1.023227 173 V 0.447864 1.308404 174 V 0.453077 1.276966 175 V 0.462217 1.353630 176 V 0.470402 1.311470 177 V 0.485555 1.650426 178 V 0.493778 1.484887 179 V 0.499830 1.681725 180 V 0.503835 1.394390 181 V 0.507736 1.780973 182 V 0.511021 1.407372 183 V 0.513367 1.499516 184 V 0.518668 1.406639 185 V 0.522997 1.473429 186 V 0.529079 1.460049 187 V 0.534641 1.539475 188 V 0.535648 1.256847 189 V 0.545922 1.475788 190 V 0.550807 1.407104 191 V 0.552392 1.541392 192 V 0.557139 1.687882 193 V 0.561926 1.594345 194 V 0.565268 1.445054 195 V 0.575995 1.540050 196 V 0.584300 1.644914 197 V 0.585435 1.596948 198 V 0.593520 1.559813 199 V 0.600538 1.497751 200 V 0.610143 1.522278 201 V 0.613175 1.581084 202 V 0.618089 1.748411 203 V 0.620456 1.577774 204 V 0.626674 1.695983 205 V 0.628917 1.685506 206 V 0.636897 1.643165 207 V 0.638710 1.696609 208 V 0.641497 1.685027 209 V 0.644579 1.663144 210 V 0.646051 1.653795 211 V 0.650541 1.685555 212 V 0.655773 1.602665 213 V 0.656899 1.594916 214 V 0.659308 1.508978 215 V 0.664066 1.482535 216 V 0.669760 1.686684 217 V 0.678573 1.578134 218 V 0.684739 1.665458 219 V 0.687569 1.632744 220 V 0.691231 1.644309 221 V 0.699507 1.871808 222 V 0.704848 1.761710 223 V 0.706090 1.792712 224 V 0.714638 1.589979 225 V 0.716154 1.941255 226 V 0.722270 1.838621 227 V 0.724173 1.928206 228 V 0.732407 2.051219 229 V 0.740422 1.723471 230 V 0.743311 1.755816 231 V 0.750085 1.896926 232 V 0.758472 1.751836 233 V 0.761658 1.863229 234 V 0.766288 1.791614 235 V 0.774189 1.747777 236 V 0.775210 1.614904 237 V 0.777130 1.687988 238 V 0.782530 1.795007 239 V 0.786651 1.840618 240 V 0.794678 1.869313 241 V 0.801638 1.665876 242 V 0.803375 1.934772 243 V 0.809600 1.847608 244 V 0.811004 1.821915 245 V 0.816232 1.811956 246 V 0.819069 1.662286 247 V 0.821497 1.625680 248 V 0.827943 1.655465 249 V 0.830649 1.821209 250 V 0.834008 1.731024 251 V 0.844205 1.843242 252 V 0.846786 1.795596 253 V 0.859578 2.027996 254 V 0.861034 1.724629 255 V 0.869743 1.711609 256 V 0.871356 1.637616 257 V 0.888254 1.889967 258 V 0.889691 1.853442 259 V 0.901573 1.859776 260 V 0.906668 1.791695 261 V 0.912291 1.757210 262 V 0.938338 1.754543 263 V 0.948253 1.702004 264 V 0.952693 1.801242 265 V 0.954074 1.820058 266 V 0.964506 1.908623 267 V 0.984871 1.734060 268 V 0.990342 1.619278 269 V 1.004523 1.691371 270 V 1.019638 1.824978 271 V 1.024813 1.747239 272 V 1.034600 1.829557 273 V 1.046452 1.669380 274 V 1.049853 1.728783 275 V 1.074030 1.856086 276 V 1.080063 1.825305 277 V 1.084202 1.908190 278 V 1.090236 1.858527 279 V 1.106768 1.878776 280 V 1.110151 1.824552 281 V 1.121088 1.844566 282 V 1.132301 2.040706 283 V 1.156378 2.023076 284 V 1.159308 1.839934 285 V 1.166916 1.969308 286 V 1.180756 1.959372 287 V 1.190476 1.955722 288 V 1.196050 1.903271 289 V 1.206600 1.936141 290 V 1.212227 2.123528 291 V 1.219670 2.037521 292 V 1.223068 2.016340 293 V 1.233996 2.173004 294 V 1.243387 2.160253 295 V 1.248362 2.174799 296 V 1.254563 2.254556 297 V 1.262149 2.098876 298 V 1.274506 2.315485 299 V 1.282401 2.176201 300 V 1.288744 2.327684 301 V 1.296480 2.267318 302 V 1.305969 2.238490 303 V 1.316646 2.306782 304 V 1.324522 2.354659 305 V 1.327275 2.435575 306 V 1.332525 2.581736 307 V 1.342115 2.410052 308 V 1.344112 2.483392 309 V 1.352964 2.481877 310 V 1.358615 2.244674 311 V 1.364878 2.475012 312 V 1.375803 2.217391 313 V 1.379492 2.545395 314 V 1.388301 2.543232 315 V 1.397828 2.385937 316 V 1.403596 2.230063 317 V 1.414778 2.472458 318 V 1.432039 2.411741 319 V 1.439656 2.405153 320 V 1.451904 2.490292 321 V 1.457652 2.574080 322 V 1.480758 2.492260 323 V 1.491196 2.499972 324 V 1.497627 2.486651 325 V 1.516400 2.570528 326 V 1.530420 2.552480 327 V 1.539695 2.745966 328 V 1.541533 2.613317 329 V 1.550225 2.618275 330 V 1.558725 2.756483 331 V 1.567154 2.705650 332 V 1.577609 2.629098 333 V 1.584156 2.816911 334 V 1.590744 2.687410 335 V 1.617892 2.759746 336 V 1.628603 2.588774 337 V 1.629815 2.574297 338 V 1.645203 2.615559 339 V 1.657249 2.675919 340 V 1.670191 2.468489 341 V 1.675387 2.530595 342 V 1.683928 2.708441 343 V 1.702246 2.688775 344 V 1.706224 2.916686 345 V 1.734118 2.621297 346 V 1.738189 2.685323 347 V 1.754880 2.998648 348 V 1.787138 2.812077 349 V 1.791351 2.735729 350 V 1.801175 3.102057 351 V 1.809698 2.828647 352 V 1.818271 2.943520 353 V 1.824107 2.896161 354 V 1.866619 2.953434 355 V 1.878776 2.866528 356 V 1.890292 2.905593 357 V 1.911035 3.556755 358 V 1.920060 2.803539 359 V 1.931785 3.054313 360 V 1.952215 3.047226 361 V 1.972591 3.025570 362 V 1.986684 2.791027 363 V 1.991001 3.002288 364 V 2.016385 2.716876 365 V 2.023597 2.944489 366 V 2.033765 2.978865 367 V 2.070296 2.923269 368 V 2.152865 3.317950 369 V 2.156524 3.472468 370 V 2.195809 3.314119 371 V 2.201436 3.453165 372 V 2.227821 3.784854 373 V 2.243229 4.074892 374 V 2.249270 4.021574 375 V 2.252442 3.391644 376 V 2.268119 3.564603 377 V 2.293463 3.458803 378 V 2.319111 3.779520 379 V 2.329214 3.809063 380 V 2.338259 3.761885 381 V 2.345861 3.790003 382 V 2.356040 4.353226 383 V 2.361378 4.240794 384 V 2.364748 4.002918 385 V 2.390865 4.135742 386 V 2.417782 3.578873 387 V 2.468171 3.705545 388 V 2.496597 3.978733 389 V 2.538890 3.827663 390 V 2.547475 3.870684 391 V 2.577145 4.063741 392 V 2.590469 4.225381 393 V 2.614686 4.071347 394 V 2.636862 4.045258 395 V 2.660271 3.890075 396 V 2.664574 3.754578 397 V 2.670352 3.713381 398 V 2.672121 4.006268 399 V 2.676617 4.302496 400 V 2.685457 5.680820 401 V 2.692707 4.616749 402 V 2.726108 5.236002 403 V 2.739622 4.326864 404 V 2.748275 4.470168 405 V 2.758392 4.284590 406 V 2.764659 4.313249 407 V 2.767394 4.207026 408 V 2.771961 4.341858 409 V 2.777805 4.335455 410 V 2.786908 4.534449 411 V 2.803000 4.800123 412 V 2.832810 4.854726 413 V 2.843399 6.076953 414 V 2.848804 6.216222 415 V 2.854118 5.671373 416 V 2.858005 5.832633 417 V 2.869401 5.353323 418 V 2.880823 4.996413 419 V 2.888418 5.174329 420 V 2.903727 5.575823 421 V 2.917877 5.720806 422 V 2.921693 5.474210 423 V 2.935473 5.448365 424 V 2.939245 5.410799 425 V 2.977278 5.648837 426 V 2.981739 5.311829 427 V 2.986277 5.578774 428 V 2.998369 5.727321 429 V 3.012457 5.601525 430 V 3.044092 5.427670 431 V 3.080099 5.418239 432 V 3.089077 5.763817 433 V 3.095570 5.601743 434 V 3.117481 5.320197 435 V 3.120473 5.368503 436 V 3.125474 5.652870 437 V 3.130250 5.886781 438 V 3.138160 5.746220 439 V 3.144489 5.899454 440 V 3.156201 5.228819 441 V 3.176018 5.151155 442 V 3.197498 5.162212 443 V 3.207024 5.343769 444 V 3.210067 5.353131 445 V 3.224214 5.142080 446 V 3.234226 5.367718 447 V 3.256135 5.973726 448 V 3.264262 5.430909 449 V 3.279831 5.350103 450 V 3.283138 5.463091 451 V 3.289247 5.430902 452 V 3.297946 5.466165 453 V 3.305757 5.171718 454 V 3.311887 5.179425 455 V 3.314575 5.204989 456 V 3.320460 5.276627 457 V 3.324497 5.352446 458 V 3.335021 5.285030 459 V 3.350718 5.258664 460 V 3.353398 5.661766 461 V 3.369867 5.490202 462 V 3.376606 5.524924 463 V 3.394109 5.734834 464 V 3.403855 5.745897 465 V 3.410386 5.858903 466 V 3.418029 5.795638 467 V 3.435319 6.058549 468 V 3.449099 6.168440 469 V 3.460660 5.788614 470 V 3.463409 5.388985 471 V 3.476504 5.532868 472 V 3.483589 5.924946 473 V 3.492238 5.947874 474 V 3.499813 5.677087 475 V 3.506415 5.752837 476 V 3.507601 6.327013 477 V 3.515426 5.979032 478 V 3.535261 5.826099 479 V 3.542307 5.710539 480 V 3.554420 5.552901 481 V 3.563431 5.777666 482 V 3.569657 5.730903 483 V 3.581473 5.706814 484 V 3.583698 5.761899 485 V 3.590850 5.663030 486 V 3.593971 5.558156 487 V 3.601747 5.818330 488 V 3.607800 5.642679 489 V 3.614863 5.801383 490 V 3.626182 5.758395 491 V 3.631953 5.919481 492 V 3.640599 5.775546 493 V 3.649413 5.547958 494 V 3.659168 5.772732 495 V 3.668131 6.059859 496 V 3.678505 5.744598 497 V 3.685772 5.855867 498 V 3.694374 5.635392 499 V 3.717339 5.925321 500 V 3.732646 5.716249 501 V 3.742752 6.061001 502 V 3.755944 6.160954 503 V 3.759830 5.953624 504 V 3.766171 5.872041 505 V 3.767291 6.154242 506 V 3.781075 6.020154 507 V 3.790501 5.908400 508 V 3.803491 5.937753 509 V 3.816097 5.844212 510 V 3.819765 5.941021 511 V 3.849232 6.001107 512 V 3.854623 6.184524 513 V 3.865245 6.054011 514 V 3.874586 6.100605 515 V 3.882918 6.032331 516 V 3.904134 6.125316 517 V 3.909529 6.185465 518 V 3.921742 6.229030 519 V 3.929549 6.145685 520 V 3.937699 6.260129 521 V 3.953529 5.968080 522 V 3.958032 6.132756 523 V 3.962909 5.923743 524 V 3.970456 6.015517 525 V 3.980430 6.165844 526 V 3.992840 5.895453 527 V 4.009351 6.048675 528 V 4.038854 6.322499 529 V 4.056683 6.171110 530 V 4.116958 6.312883 531 V 4.138573 6.090560 532 V 4.172468 6.351361 533 V 4.192753 6.258105 534 V 4.209577 6.272783 535 V 4.219020 6.337580 536 V 4.228192 7.036027 537 V 4.271255 6.520561 538 V 4.292078 6.413892 539 V 4.309418 6.391882 540 V 4.432679 6.705703 541 V 4.497491 7.111436 542 V 4.536619 6.818621 543 V 4.550543 6.839111 544 V 4.561166 7.351296 545 V 4.603669 7.076867 546 V 4.633867 7.031627 547 V 4.703643 7.266660 548 V 4.783930 7.575580 549 V 4.827109 7.677257 550 V 4.840975 7.697073 551 V 4.987345 8.097264 552 V 5.076389 8.310184 553 V 5.094523 11.762947 554 V 5.296798 8.355220 555 V 5.307331 8.366433 556 V 5.333549 11.736061 557 V 6.002936 12.357085 558 V 6.829231 10.223163 559 V 6.861305 10.262141 560 V 7.070738 10.477920 561 V 7.233549 10.678362 562 V 7.255989 10.646066 563 V 23.669010 60.275619 564 V 23.729018 60.295427 565 V 23.871435 60.294273 566 V 23.928835 60.323451 567 V 23.972789 60.340293 568 V 24.004458 60.388116 569 V 24.006963 60.396147 570 V 24.016876 60.360643 571 V 24.027370 60.369637 572 V 24.066591 60.393688 573 V 24.092724 60.424569 574 V 24.108520 60.422499 575 V 24.124359 60.421968 576 V 24.133691 60.441068 577 V 24.166007 60.450588 578 V 24.182637 60.436787 579 V 24.388597 60.566761 580 V 50.009986 123.684583 Total kinetic energy from orbitals= 7.297131689459D+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: C17H16O 5,5-diphenylpent-4-en-2-one Storage needed: 1020256 in NPA, 1357825 in NBO (********** available) GSVD: LWork= 167034 too small for GESVD, short by 173727 words or 173727 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99926 -10.03944 2 C 1 S Val( 2S) 1.11589 -0.27616 3 C 1 S Ryd( 3S) 0.00033 0.66480 4 C 1 S Ryd( 4S) 0.00028 1.04264 5 C 1 S Ryd( 5S) 0.00000 23.30870 6 C 1 px Val( 2p) 1.11236 -0.11871 7 C 1 px Ryd( 4p) 0.00122 0.61434 8 C 1 px Ryd( 3p) 0.00032 0.28547 9 C 1 px Ryd( 5p) 0.00007 2.86976 10 C 1 py Val( 2p) 1.22288 -0.11387 11 C 1 py Ryd( 4p) 0.00216 0.64535 12 C 1 py Ryd( 3p) 0.00005 0.32903 13 C 1 py Ryd( 5p) 0.00003 3.05065 14 C 1 pz Val( 2p) 1.20563 -0.11709 15 C 1 pz Ryd( 4p) 0.00056 0.58148 16 C 1 pz Ryd( 3p) 0.00006 0.26879 17 C 1 pz Ryd( 5p) 0.00002 2.99516 18 C 1 dxy Ryd( 3d) 0.00088 1.61528 19 C 1 dxy Ryd( 4d) 0.00015 3.03971 20 C 1 dxz Ryd( 3d) 0.00044 1.45371 21 C 1 dxz Ryd( 4d) 0.00009 2.90821 22 C 1 dyz Ryd( 3d) 0.00170 1.65437 23 C 1 dyz Ryd( 4d) 0.00003 3.11175 24 C 1 dx2y2 Ryd( 3d) 0.00157 1.70584 25 C 1 dx2y2 Ryd( 4d) 0.00007 3.10220 26 C 1 dz2 Ryd( 3d) 0.00108 1.59780 27 C 1 dz2 Ryd( 4d) 0.00006 3.02803 28 C 2 S Cor( 1S) 1.99941 -10.14610 29 C 2 S Val( 2S) 0.86206 -0.17767 30 C 2 S Ryd( 3S) 0.00525 0.74297 31 C 2 S Ryd( 4S) 0.00015 3.03171 32 C 2 S Ryd( 5S) 0.00002 20.42175 33 C 2 px Val( 2p) 0.95582 -0.06166 34 C 2 px Ryd( 4p) 0.00561 1.26687 35 C 2 px Ryd( 3p) 0.00037 0.63342 36 C 2 px Ryd( 5p) 0.00014 2.43249 37 C 2 py Val( 2p) 0.80951 -0.02322 38 C 2 py Ryd( 4p) 0.01365 0.96482 39 C 2 py Ryd( 3p) 0.00058 0.58013 40 C 2 py Ryd( 5p) 0.00011 2.55912 41 C 2 pz Val( 2p) 0.74096 -0.10369 42 C 2 pz Ryd( 4p) 0.00241 0.80514 43 C 2 pz Ryd( 3p) 0.00044 0.47503 44 C 2 pz Ryd( 5p) 0.00014 2.46082 45 C 2 dxy Ryd( 4d) 0.00147 3.14894 46 C 2 dxy Ryd( 3d) 0.00003 2.95652 47 C 2 dxz Ryd( 4d) 0.00053 2.77043 48 C 2 dxz Ryd( 3d) 0.00003 2.50027 49 C 2 dyz Ryd( 4d) 0.00090 2.97033 50 C 2 dyz Ryd( 3d) 0.00009 2.67011 51 C 2 dx2y2 Ryd( 4d) 0.00148 3.17540 52 C 2 dx2y2 Ryd( 3d) 0.00003 3.01017 53 C 2 dz2 Ryd( 4d) 0.00047 2.87835 54 C 2 dz2 Ryd( 3d) 0.00009 2.54143 55 C 3 S Cor( 1S) 1.99915 -10.04694 56 C 3 S Val( 2S) 1.04562 -0.24503 57 C 3 S Ryd( 3S) 0.00141 1.16207 58 C 3 S Ryd( 4S) 0.00014 1.29219 59 C 3 S Ryd( 5S) 0.00001 22.70109 60 C 3 px Val( 2p) 1.09500 -0.10451 61 C 3 px Ryd( 4p) 0.00254 0.74481 62 C 3 px Ryd( 3p) 0.00026 0.71713 63 C 3 px Ryd( 5p) 0.00015 3.10578 64 C 3 py Val( 2p) 1.16747 -0.11358 65 C 3 py Ryd( 3p) 0.00299 0.71243 66 C 3 py Ryd( 4p) 0.00014 0.75298 67 C 3 py Ryd( 5p) 0.00007 3.02895 68 C 3 pz Val( 2p) 1.18788 -0.11653 69 C 3 pz Ryd( 4p) 0.00156 0.67163 70 C 3 pz Ryd( 3p) 0.00026 0.65282 71 C 3 pz Ryd( 5p) 0.00006 2.92812 72 C 3 dxy Ryd( 3d) 0.00122 1.63806 73 C 3 dxy Ryd( 4d) 0.00027 3.25733 74 C 3 dxz Ryd( 3d) 0.00127 1.48485 75 C 3 dxz Ryd( 4d) 0.00010 3.11018 76 C 3 dyz Ryd( 3d) 0.00095 1.61075 77 C 3 dyz Ryd( 4d) 0.00007 3.22057 78 C 3 dx2y2 Ryd( 3d) 0.00112 1.73500 79 C 3 dx2y2 Ryd( 4d) 0.00018 3.47150 80 C 3 dz2 Ryd( 3d) 0.00115 1.61756 81 C 3 dz2 Ryd( 4d) 0.00011 3.31053 82 C 4 S Cor( 1S) 1.99896 -10.02881 83 C 4 S Val( 2S) 0.93973 -0.16392 84 C 4 S Ryd( 3S) 0.00171 1.01500 85 C 4 S Ryd( 4S) 0.00005 1.15609 86 C 4 S Ryd( 5S) 0.00001 21.82959 87 C 4 px Val( 2p) 1.03207 -0.04540 88 C 4 px Ryd( 3p) 0.00347 1.03967 89 C 4 px Ryd( 4p) 0.00012 1.98106 90 C 4 px Ryd( 5p) 0.00009 2.21504 91 C 4 py Val( 2p) 1.16336 -0.05725 92 C 4 py Ryd( 3p) 0.00490 0.94914 93 C 4 py Ryd( 4p) 0.00012 1.69927 94 C 4 py Ryd( 5p) 0.00005 2.43079 95 C 4 pz Val( 2p) 0.99373 -0.10489 96 C 4 pz Ryd( 3p) 0.00261 0.62619 97 C 4 pz Ryd( 4p) 0.00010 1.65068 98 C 4 pz Ryd( 5p) 0.00008 1.95798 99 C 4 dxy Ryd( 3d) 0.00101 2.00406 100 C 4 dxy Ryd( 4d) 0.00036 3.60532 101 C 4 dxz Ryd( 3d) 0.00035 1.53941 102 C 4 dxz Ryd( 4d) 0.00026 3.24976 103 C 4 dyz Ryd( 3d) 0.00057 1.46475 104 C 4 dyz Ryd( 4d) 0.00006 3.09054 105 C 4 dx2y2 Ryd( 3d) 0.00060 1.88723 106 C 4 dx2y2 Ryd( 4d) 0.00051 3.71797 107 C 4 dz2 Ryd( 3d) 0.00115 1.70864 108 C 4 dz2 Ryd( 4d) 0.00004 3.34288 109 C 5 S Cor( 1S) 1.99886 -10.03557 110 C 5 S Val( 2S) 0.86715 -0.12244 111 C 5 S Ryd( 3S) 0.00089 1.11445 112 C 5 S Ryd( 4S) 0.00005 2.73029 113 C 5 S Ryd( 5S) 0.00001 20.10113 114 C 5 px Val( 2p) 1.07197 -0.05676 115 C 5 px Ryd( 3p) 0.00417 0.90982 116 C 5 px Ryd( 4p) 0.00098 0.95229 117 C 5 px Ryd( 5p) 0.00013 3.51694 118 C 5 py Val( 2p) 1.06647 -0.05424 119 C 5 py Ryd( 4p) 0.00530 1.10357 120 C 5 py Ryd( 3p) 0.00124 1.05356 121 C 5 py Ryd( 5p) 0.00009 3.28137 122 C 5 pz Val( 2p) 1.02051 -0.10025 123 C 5 pz Ryd( 4p) 0.00728 0.63834 124 C 5 pz Ryd( 3p) 0.00067 0.53182 125 C 5 pz Ryd( 5p) 0.00003 2.97099 126 C 5 dxy Ryd( 3d) 0.00072 2.20045 127 C 5 dxy Ryd( 4d) 0.00053 3.81233 128 C 5 dxz Ryd( 3d) 0.00058 1.49891 129 C 5 dxz Ryd( 4d) 0.00013 3.33802 130 C 5 dyz Ryd( 3d) 0.00038 1.62184 131 C 5 dyz Ryd( 4d) 0.00027 3.44519 132 C 5 dx2y2 Ryd( 3d) 0.00070 2.06899 133 C 5 dx2y2 Ryd( 4d) 0.00080 3.74735 134 C 5 dz2 Ryd( 3d) 0.00103 1.86197 135 C 5 dz2 Ryd( 4d) 0.00009 3.47464 136 C 6 S Cor( 1S) 1.99896 -10.03494 137 C 6 S Val( 2S) 0.87588 -0.12542 138 C 6 S Ryd( 3S) 0.00079 1.15683 139 C 6 S Ryd( 4S) 0.00004 2.84323 140 C 6 S Ryd( 5S) 0.00001 19.73614 141 C 6 px Val( 2p) 1.06279 -0.04772 142 C 6 px Ryd( 4p) 0.00679 1.19919 143 C 6 px Ryd( 3p) 0.00105 0.61553 144 C 6 px Ryd( 5p) 0.00012 3.55287 145 C 6 py Val( 2p) 1.07535 -0.06633 146 C 6 py Ryd( 4p) 0.00545 1.05040 147 C 6 py Ryd( 3p) 0.00077 0.63786 148 C 6 py Ryd( 5p) 0.00011 3.47554 149 C 6 pz Val( 2p) 1.02221 -0.09414 150 C 6 pz Ryd( 4p) 0.00144 0.65572 151 C 6 pz Ryd( 3p) 0.00049 0.41317 152 C 6 pz Ryd( 5p) 0.00005 2.98626 153 C 6 dxy Ryd( 3d) 0.00068 2.12623 154 C 6 dxy Ryd( 4d) 0.00070 3.72779 155 C 6 dxz Ryd( 3d) 0.00055 1.52626 156 C 6 dxz Ryd( 4d) 0.00019 3.43371 157 C 6 dyz Ryd( 3d) 0.00058 1.84527 158 C 6 dyz Ryd( 4d) 0.00026 3.41455 159 C 6 dx2y2 Ryd( 3d) 0.00056 2.10730 160 C 6 dx2y2 Ryd( 4d) 0.00068 3.69446 161 C 6 dz2 Ryd( 3d) 0.00077 1.68506 162 C 6 dz2 Ryd( 4d) 0.00014 3.46869 163 C 7 S Cor( 1S) 1.99905 -10.02239 164 C 7 S Val( 2S) 0.94041 -0.15396 165 C 7 S Ryd( 3S) 0.00121 1.29807 166 C 7 S Ryd( 4S) 0.00005 3.94331 167 C 7 S Ryd( 5S) 0.00001 18.40575 168 C 7 px Val( 2p) 1.12771 -0.05188 169 C 7 px Ryd( 4p) 0.00466 1.17456 170 C 7 px Ryd( 3p) 0.00010 0.60955 171 C 7 px Ryd( 5p) 0.00011 3.53630 172 C 7 py Val( 2p) 1.08052 -0.05621 173 C 7 py Ryd( 4p) 0.00423 0.88008 174 C 7 py Ryd( 3p) 0.00016 0.49045 175 C 7 py Ryd( 5p) 0.00011 3.38632 176 C 7 pz Val( 2p) 1.02224 -0.09348 177 C 7 pz Ryd( 4p) 0.00173 0.68653 178 C 7 pz Ryd( 3p) 0.00035 0.41830 179 C 7 pz Ryd( 5p) 0.00004 2.96555 180 C 7 dxy Ryd( 3d) 0.00064 2.13852 181 C 7 dxy Ryd( 4d) 0.00064 3.54935 182 C 7 dxz Ryd( 3d) 0.00033 1.55951 183 C 7 dxz Ryd( 4d) 0.00025 3.15580 184 C 7 dyz Ryd( 3d) 0.00087 1.72234 185 C 7 dyz Ryd( 4d) 0.00012 3.27100 186 C 7 dx2y2 Ryd( 3d) 0.00078 1.99141 187 C 7 dx2y2 Ryd( 4d) 0.00029 3.49026 188 C 7 dz2 Ryd( 3d) 0.00084 1.72094 189 C 7 dz2 Ryd( 4d) 0.00005 3.22690 190 C 8 S Cor( 1S) 1.99915 -10.02601 191 C 8 S Val( 2S) 0.94809 -0.16155 192 C 8 S Ryd( 4S) 0.00102 1.42585 193 C 8 S Ryd( 3S) 0.00007 0.99362 194 C 8 S Ryd( 5S) 0.00001 21.06512 195 C 8 px Val( 2p) 1.06855 -0.04622 196 C 8 px Ryd( 4p) 0.00440 0.83376 197 C 8 px Ryd( 3p) 0.00034 0.57712 198 C 8 px Ryd( 5p) 0.00018 3.35917 199 C 8 py Val( 2p) 1.13581 -0.06200 200 C 8 py Ryd( 4p) 0.00579 1.01892 201 C 8 py Ryd( 3p) 0.00025 0.42283 202 C 8 py Ryd( 5p) 0.00005 3.26951 203 C 8 pz Val( 2p) 1.02600 -0.09562 204 C 8 pz Ryd( 4p) 0.00226 0.64237 205 C 8 pz Ryd( 3p) 0.00042 0.37983 206 C 8 pz Ryd( 5p) 0.00002 2.89032 207 C 8 dxy Ryd( 3d) 0.00066 2.03108 208 C 8 dxy Ryd( 4d) 0.00036 3.40752 209 C 8 dxz Ryd( 3d) 0.00035 1.67498 210 C 8 dxz Ryd( 4d) 0.00018 3.09351 211 C 8 dyz Ryd( 3d) 0.00077 1.62408 212 C 8 dyz Ryd( 4d) 0.00021 3.12057 213 C 8 dx2y2 Ryd( 3d) 0.00070 2.25645 214 C 8 dx2y2 Ryd( 4d) 0.00063 3.46443 215 C 8 dz2 Ryd( 3d) 0.00085 1.76702 216 C 8 dz2 Ryd( 4d) 0.00007 3.09409 217 C 9 S Cor( 1S) 1.99914 -10.02637 218 C 9 S Val( 2S) 0.95056 -0.16281 219 C 9 S Ryd( 3S) 0.00104 1.22924 220 C 9 S Ryd( 4S) 0.00007 2.20592 221 C 9 S Ryd( 5S) 0.00001 20.17237 222 C 9 px Val( 2p) 1.16063 -0.05190 223 C 9 px Ryd( 4p) 0.00650 1.08013 224 C 9 px Ryd( 3p) 0.00034 0.42773 225 C 9 px Ryd( 5p) 0.00007 3.40194 226 C 9 py Val( 2p) 1.06183 -0.05815 227 C 9 py Ryd( 4p) 0.00424 0.76632 228 C 9 py Ryd( 3p) 0.00036 0.54847 229 C 9 py Ryd( 5p) 0.00016 3.28078 230 C 9 pz Val( 2p) 1.01152 -0.09600 231 C 9 pz Ryd( 4p) 0.00209 0.56390 232 C 9 pz Ryd( 3p) 0.00047 0.39410 233 C 9 pz Ryd( 5p) 0.00005 2.87602 234 C 9 dxy Ryd( 3d) 0.00066 2.02161 235 C 9 dxy Ryd( 4d) 0.00047 3.39416 236 C 9 dxz Ryd( 3d) 0.00043 1.57186 237 C 9 dxz Ryd( 4d) 0.00012 3.00335 238 C 9 dyz Ryd( 3d) 0.00082 1.93502 239 C 9 dyz Ryd( 4d) 0.00016 3.18107 240 C 9 dx2y2 Ryd( 3d) 0.00065 2.05789 241 C 9 dx2y2 Ryd( 4d) 0.00061 3.42657 242 C 9 dz2 Ryd( 3d) 0.00076 1.65931 243 C 9 dz2 Ryd( 4d) 0.00015 3.11284 244 C 10 S Cor( 1S) 1.99915 -10.02626 245 C 10 S Val( 2S) 0.94745 -0.16158 246 C 10 S Ryd( 4S) 0.00104 1.40407 247 C 10 S Ryd( 3S) 0.00007 0.70147 248 C 10 S Ryd( 5S) 0.00001 21.37632 249 C 10 px Val( 2p) 1.11870 -0.04848 250 C 10 px Ryd( 4p) 0.00549 0.99807 251 C 10 px Ryd( 3p) 0.00030 0.56243 252 C 10 px Ryd( 5p) 0.00014 3.30522 253 C 10 py Val( 2p) 1.09146 -0.05975 254 C 10 py Ryd( 4p) 0.00487 0.87673 255 C 10 py Ryd( 3p) 0.00030 0.53614 256 C 10 py Ryd( 5p) 0.00010 3.23249 257 C 10 pz Val( 2p) 1.02198 -0.09666 258 C 10 pz Ryd( 4p) 0.00211 0.61487 259 C 10 pz Ryd( 3p) 0.00042 0.40646 260 C 10 pz Ryd( 5p) 0.00003 2.86256 261 C 10 dxy Ryd( 3d) 0.00063 2.25547 262 C 10 dxy Ryd( 4d) 0.00069 3.43778 263 C 10 dxz Ryd( 3d) 0.00037 1.65773 264 C 10 dxz Ryd( 4d) 0.00022 3.00916 265 C 10 dyz Ryd( 3d) 0.00077 1.79994 266 C 10 dyz Ryd( 4d) 0.00013 3.09948 267 C 10 dx2y2 Ryd( 3d) 0.00073 2.08296 268 C 10 dx2y2 Ryd( 4d) 0.00026 3.37601 269 C 10 dz2 Ryd( 3d) 0.00083 1.79880 270 C 10 dz2 Ryd( 4d) 0.00009 3.05649 271 C 11 S Cor( 1S) 1.99904 -10.02300 272 C 11 S Val( 2S) 0.93864 -0.15448 273 C 11 S Ryd( 4S) 0.00136 1.21279 274 C 11 S Ryd( 3S) 0.00004 0.88899 275 C 11 S Ryd( 5S) 0.00001 21.59833 276 C 11 px Val( 2p) 1.07118 -0.04728 277 C 11 px Ryd( 4p) 0.00301 1.07682 278 C 11 px Ryd( 3p) 0.00015 0.65096 279 C 11 px Ryd( 5p) 0.00014 3.46382 280 C 11 py Val( 2p) 1.14206 -0.06110 281 C 11 py Ryd( 4p) 0.00490 1.10580 282 C 11 py Ryd( 3p) 0.00016 0.53487 283 C 11 py Ryd( 5p) 0.00007 3.29389 284 C 11 pz Val( 2p) 1.01977 -0.09580 285 C 11 pz Ryd( 4p) 0.00196 0.71356 286 C 11 pz Ryd( 3p) 0.00039 0.46548 287 C 11 pz Ryd( 5p) 0.00004 2.91940 288 C 11 dxy Ryd( 3d) 0.00079 1.97294 289 C 11 dxy Ryd( 4d) 0.00039 3.50808 290 C 11 dxz Ryd( 3d) 0.00037 1.61767 291 C 11 dxz Ryd( 4d) 0.00021 3.21172 292 C 11 dyz Ryd( 3d) 0.00087 1.59921 293 C 11 dyz Ryd( 4d) 0.00012 3.23018 294 C 11 dx2y2 Ryd( 3d) 0.00074 2.19474 295 C 11 dx2y2 Ryd( 4d) 0.00048 3.58208 296 C 11 dz2 Ryd( 3d) 0.00092 1.77340 297 C 11 dz2 Ryd( 4d) 0.00005 3.23486 298 H 12 S Val( 1S) 0.78776 0.05688 299 H 12 S Ryd( 2S) 0.00138 0.59614 300 H 12 S Ryd( 3S) 0.00022 2.38898 301 H 12 px Ryd( 2p) 0.00006 2.63936 302 H 12 py Ryd( 2p) 0.00028 2.81752 303 H 12 pz Ryd( 2p) 0.00022 2.16736 304 H 13 S Val( 1S) 0.79396 0.05011 305 H 13 S Ryd( 2S) 0.00055 1.14292 306 H 13 S Ryd( 3S) 0.00015 1.93272 307 H 13 px Ryd( 2p) 0.00023 2.75636 308 H 13 py Ryd( 2p) 0.00020 2.57205 309 H 13 pz Ryd( 2p) 0.00022 2.07717 310 H 14 S Val( 1S) 0.79429 0.05017 311 H 14 S Ryd( 2S) 0.00049 1.05607 312 H 14 S Ryd( 3S) 0.00015 1.99051 313 H 14 px Ryd( 2p) 0.00037 2.86834 314 H 14 py Ryd( 2p) 0.00011 2.47329 315 H 14 pz Ryd( 2p) 0.00018 2.04012 316 H 15 S Val( 1S) 0.79296 0.05118 317 H 15 S Ryd( 2S) 0.00048 1.16318 318 H 15 S Ryd( 3S) 0.00016 1.89844 319 H 15 px Ryd( 2p) 0.00007 2.58517 320 H 15 py Ryd( 2p) 0.00035 2.71110 321 H 15 pz Ryd( 2p) 0.00024 2.10323 322 H 16 S Val( 1S) 0.78464 0.06005 323 H 16 S Ryd( 2S) 0.00069 1.48685 324 H 16 S Ryd( 3S) 0.00013 1.65239 325 H 16 px Ryd( 2p) 0.00024 2.79415 326 H 16 py Ryd( 2p) 0.00020 2.61322 327 H 16 pz Ryd( 2p) 0.00023 2.15942 328 C 17 S Cor( 1S) 1.99896 -10.03974 329 C 17 S Val( 2S) 0.87575 -0.13217 330 C 17 S Ryd( 3S) 0.00103 1.19735 331 C 17 S Ryd( 4S) 0.00005 2.06836 332 C 17 S Ryd( 5S) 0.00001 20.61158 333 C 17 px Val( 2p) 1.02190 -0.09977 334 C 17 px Ryd( 4p) 0.00426 0.77233 335 C 17 px Ryd( 3p) 0.00112 0.56905 336 C 17 px Ryd( 5p) 0.00006 2.92927 337 C 17 py Val( 2p) 1.06364 -0.05614 338 C 17 py Ryd( 4p) 0.00750 1.10130 339 C 17 py Ryd( 3p) 0.00098 0.71274 340 C 17 py Ryd( 5p) 0.00012 3.41569 341 C 17 pz Val( 2p) 1.07691 -0.07221 342 C 17 pz Ryd( 4p) 0.00264 0.92781 343 C 17 pz Ryd( 3p) 0.00090 0.57803 344 C 17 pz Ryd( 5p) 0.00015 3.41320 345 C 17 dxy Ryd( 3d) 0.00053 1.74181 346 C 17 dxy Ryd( 4d) 0.00031 3.47013 347 C 17 dxz Ryd( 3d) 0.00065 1.89805 348 C 17 dxz Ryd( 4d) 0.00028 3.28990 349 C 17 dyz Ryd( 3d) 0.00063 2.05204 350 C 17 dyz Ryd( 4d) 0.00048 3.66280 351 C 17 dx2y2 Ryd( 3d) 0.00072 1.83895 352 C 17 dx2y2 Ryd( 4d) 0.00036 3.52396 353 C 17 dz2 Ryd( 3d) 0.00055 2.01219 354 C 17 dz2 Ryd( 4d) 0.00054 3.43413 355 C 18 S Cor( 1S) 1.99903 -10.03105 356 C 18 S Val( 2S) 0.94026 -0.16349 357 C 18 S Ryd( 4S) 0.00135 1.20498 358 C 18 S Ryd( 3S) 0.00006 0.74507 359 C 18 S Ryd( 5S) 0.00001 21.70531 360 C 18 px Val( 2p) 1.01813 -0.10369 361 C 18 px Ryd( 4p) 0.00180 0.67799 362 C 18 px Ryd( 3p) 0.00043 0.46613 363 C 18 px Ryd( 5p) 0.00006 2.93593 364 C 18 py Val( 2p) 1.08444 -0.06112 365 C 18 py Ryd( 4p) 0.00354 1.07428 366 C 18 py Ryd( 3p) 0.00016 0.60155 367 C 18 py Ryd( 5p) 0.00013 3.45144 368 C 18 pz Val( 2p) 1.13796 -0.06691 369 C 18 pz Ryd( 4p) 0.00526 1.07240 370 C 18 pz Ryd( 3p) 0.00021 0.51762 371 C 18 pz Ryd( 5p) 0.00008 3.29775 372 C 18 dxy Ryd( 3d) 0.00048 1.74063 373 C 18 dxy Ryd( 4d) 0.00024 3.22228 374 C 18 dxz Ryd( 3d) 0.00081 1.64989 375 C 18 dxz Ryd( 4d) 0.00008 3.22148 376 C 18 dyz Ryd( 3d) 0.00078 1.93136 377 C 18 dyz Ryd( 4d) 0.00055 3.50758 378 C 18 dx2y2 Ryd( 3d) 0.00086 1.97130 379 C 18 dx2y2 Ryd( 4d) 0.00014 3.38026 380 C 18 dz2 Ryd( 3d) 0.00068 1.80433 381 C 18 dz2 Ryd( 4d) 0.00028 3.40541 382 C 19 S Cor( 1S) 1.99914 -10.03404 383 C 19 S Val( 2S) 0.94812 -0.16974 384 C 19 S Ryd( 4S) 0.00107 1.36822 385 C 19 S Ryd( 3S) 0.00008 0.57424 386 C 19 S Ryd( 5S) 0.00001 21.55830 387 C 19 px Val( 2p) 1.03191 -0.10364 388 C 19 px Ryd( 4p) 0.00238 0.65505 389 C 19 px Ryd( 3p) 0.00040 0.41269 390 C 19 px Ryd( 5p) 0.00002 2.86341 391 C 19 py Val( 2p) 1.09021 -0.05877 392 C 19 py Ryd( 4p) 0.00474 0.88557 393 C 19 py Ryd( 3p) 0.00033 0.56556 394 C 19 py Ryd( 5p) 0.00016 3.30047 395 C 19 pz Val( 2p) 1.11114 -0.06697 396 C 19 pz Ryd( 4p) 0.00546 0.92950 397 C 19 pz Ryd( 3p) 0.00025 0.51023 398 C 19 pz Ryd( 5p) 0.00009 3.25122 399 C 19 dxy Ryd( 3d) 0.00046 1.68028 400 C 19 dxy Ryd( 4d) 0.00017 3.06432 401 C 19 dxz Ryd( 3d) 0.00065 1.67820 402 C 19 dxz Ryd( 4d) 0.00022 3.06743 403 C 19 dyz Ryd( 3d) 0.00067 2.27317 404 C 19 dyz Ryd( 4d) 0.00061 3.42508 405 C 19 dx2y2 Ryd( 3d) 0.00090 2.01359 406 C 19 dx2y2 Ryd( 4d) 0.00017 3.18923 407 C 19 dz2 Ryd( 3d) 0.00064 1.87147 408 C 19 dz2 Ryd( 4d) 0.00024 3.20775 409 C 20 S Cor( 1S) 1.99915 -10.03362 410 C 20 S Val( 2S) 0.95078 -0.17004 411 C 20 S Ryd( 3S) 0.00105 1.21171 412 C 20 S Ryd( 4S) 0.00007 1.95022 413 C 20 S Ryd( 5S) 0.00001 20.44753 414 C 20 px Val( 2p) 1.01651 -0.10197 415 C 20 px Ryd( 4p) 0.00216 0.57788 416 C 20 px Ryd( 3p) 0.00041 0.39941 417 C 20 px Ryd( 5p) 0.00005 2.88959 418 C 20 py Val( 2p) 1.16144 -0.06227 419 C 20 py Ryd( 4p) 0.00642 1.07332 420 C 20 py Ryd( 3p) 0.00031 0.38296 421 C 20 py Ryd( 5p) 0.00005 3.38227 422 C 20 pz Val( 2p) 1.05600 -0.06351 423 C 20 pz Ryd( 4p) 0.00421 0.74984 424 C 20 pz Ryd( 3p) 0.00040 0.55241 425 C 20 pz Ryd( 5p) 0.00017 3.30096 426 C 20 dxy Ryd( 3d) 0.00053 1.57266 427 C 20 dxy Ryd( 4d) 0.00014 3.02697 428 C 20 dxz Ryd( 3d) 0.00074 1.93660 429 C 20 dxz Ryd( 4d) 0.00018 3.17192 430 C 20 dyz Ryd( 3d) 0.00069 1.96569 431 C 20 dyz Ryd( 4d) 0.00034 3.36447 432 C 20 dx2y2 Ryd( 3d) 0.00073 1.65964 433 C 20 dx2y2 Ryd( 4d) 0.00037 3.18977 434 C 20 dz2 Ryd( 3d) 0.00062 2.10680 435 C 20 dz2 Ryd( 4d) 0.00046 3.31863 436 C 21 S Cor( 1S) 1.99914 -10.03333 437 C 21 S Val( 2S) 0.94872 -0.16892 438 C 21 S Ryd( 4S) 0.00100 1.43078 439 C 21 S Ryd( 3S) 0.00008 0.72503 440 C 21 S Ryd( 5S) 0.00001 21.35179 441 C 21 px Val( 2p) 1.01630 -0.10116 442 C 21 px Ryd( 4p) 0.00202 0.61301 443 C 21 px Ryd( 3p) 0.00042 0.42726 444 C 21 px Ryd( 5p) 0.00004 2.89148 445 C 21 py Val( 2p) 1.07824 -0.05674 446 C 21 py Ryd( 4p) 0.00453 0.85903 447 C 21 py Ryd( 3p) 0.00034 0.55771 448 C 21 py Ryd( 5p) 0.00016 3.32418 449 C 21 pz Val( 2p) 1.13502 -0.06701 450 C 21 pz Ryd( 4p) 0.00590 1.00553 451 C 21 pz Ryd( 3p) 0.00025 0.44150 452 C 21 pz Ryd( 5p) 0.00006 3.28629 453 C 21 dxy Ryd( 3d) 0.00056 1.83853 454 C 21 dxy Ryd( 4d) 0.00020 3.15010 455 C 21 dxz Ryd( 3d) 0.00072 1.66606 456 C 21 dxz Ryd( 4d) 0.00013 3.11455 457 C 21 dyz Ryd( 3d) 0.00062 2.03127 458 C 21 dyz Ryd( 4d) 0.00052 3.42550 459 C 21 dx2y2 Ryd( 3d) 0.00085 1.97572 460 C 21 dx2y2 Ryd( 4d) 0.00017 3.25595 461 C 21 dz2 Ryd( 3d) 0.00060 1.79782 462 C 21 dz2 Ryd( 4d) 0.00042 3.25565 463 C 22 S Cor( 1S) 1.99903 -10.02950 464 C 22 S Val( 2S) 0.94068 -0.16055 465 C 22 S Ryd( 3S) 0.00116 1.31980 466 C 22 S Ryd( 4S) 0.00007 1.81002 467 C 22 S Ryd( 5S) 0.00001 20.63893 468 C 22 px Val( 2p) 1.02594 -0.10018 469 C 22 px Ryd( 4p) 0.00198 0.73290 470 C 22 px Ryd( 3p) 0.00029 0.45891 471 C 22 px Ryd( 5p) 0.00003 2.98133 472 C 22 py Val( 2p) 1.09299 -0.05969 473 C 22 py Ryd( 4p) 0.00372 1.07792 474 C 22 py Ryd( 3p) 0.00014 0.63172 475 C 22 py Ryd( 5p) 0.00013 3.47565 476 C 22 pz Val( 2p) 1.10730 -0.06369 477 C 22 pz Ryd( 4p) 0.00480 0.93710 478 C 22 pz Ryd( 3p) 0.00021 0.45035 479 C 22 pz Ryd( 5p) 0.00009 3.39293 480 C 22 dxy Ryd( 3d) 0.00048 1.57649 481 C 22 dxy Ryd( 4d) 0.00023 3.22694 482 C 22 dxz Ryd( 3d) 0.00076 1.60614 483 C 22 dxz Ryd( 4d) 0.00016 3.27871 484 C 22 dyz Ryd( 3d) 0.00072 2.12187 485 C 22 dyz Ryd( 4d) 0.00063 3.54322 486 C 22 dx2y2 Ryd( 3d) 0.00086 1.94850 487 C 22 dx2y2 Ryd( 4d) 0.00013 3.35223 488 C 22 dz2 Ryd( 3d) 0.00065 1.78710 489 C 22 dz2 Ryd( 4d) 0.00020 3.37812 490 H 23 S Val( 1S) 0.78548 0.05270 491 H 23 S Ryd( 2S) 0.00052 1.50096 492 H 23 S Ryd( 3S) 0.00013 1.65806 493 H 23 px Ryd( 2p) 0.00026 2.19054 494 H 23 py Ryd( 2p) 0.00014 2.67889 495 H 23 pz Ryd( 2p) 0.00024 2.70783 496 H 24 S Val( 1S) 0.79198 0.04506 497 H 24 S Ryd( 2S) 0.00049 1.15085 498 H 24 S Ryd( 3S) 0.00017 1.89932 499 H 24 px Ryd( 2p) 0.00020 2.07460 500 H 24 py Ryd( 2p) 0.00012 2.59425 501 H 24 pz Ryd( 2p) 0.00034 2.72018 502 H 25 S Val( 1S) 0.79298 0.04419 503 H 25 S Ryd( 2S) 0.00049 1.05585 504 H 25 S Ryd( 3S) 0.00015 1.97488 505 H 25 px Ryd( 2p) 0.00020 2.05836 506 H 25 py Ryd( 2p) 0.00039 2.84436 507 H 25 pz Ryd( 2p) 0.00008 2.46235 508 H 26 S Val( 1S) 0.79284 0.04291 509 H 26 S Ryd( 2S) 0.00056 1.14157 510 H 26 S Ryd( 3S) 0.00016 1.93202 511 H 26 px Ryd( 2p) 0.00025 2.11152 512 H 26 py Ryd( 2p) 0.00016 2.63730 513 H 26 pz Ryd( 2p) 0.00025 2.63650 514 H 27 S Val( 1S) 0.79112 0.04701 515 H 27 S Ryd( 2S) 0.00130 0.56611 516 H 27 S Ryd( 3S) 0.00021 2.38155 517 H 27 px Ryd( 2p) 0.00020 2.12020 518 H 27 py Ryd( 2p) 0.00010 2.65459 519 H 27 pz Ryd( 2p) 0.00027 2.83016 520 H 28 S Val( 1S) 0.78274 0.06157 521 H 28 S Ryd( 2S) 0.00215 0.59581 522 H 28 S Ryd( 3S) 0.00025 2.38739 523 H 28 px Ryd( 2p) 0.00008 2.63366 524 H 28 py Ryd( 2p) 0.00028 2.92380 525 H 28 pz Ryd( 2p) 0.00026 2.05754 526 H 29 S Val( 1S) 0.76667 0.01020 527 H 29 S Ryd( 2S) 0.00120 0.76068 528 H 29 S Ryd( 3S) 0.00012 2.12598 529 H 29 px Ryd( 2p) 0.00017 2.26799 530 H 29 py Ryd( 2p) 0.00013 2.08627 531 H 29 pz Ryd( 2p) 0.00023 2.81382 532 H 30 S Val( 1S) 0.76751 0.02792 533 H 30 S Ryd( 2S) 0.00093 1.01404 534 H 30 S Ryd( 3S) 0.00011 1.97737 535 H 30 px Ryd( 2p) 0.00016 2.30247 536 H 30 py Ryd( 2p) 0.00023 2.73697 537 H 30 pz Ryd( 2p) 0.00011 2.18423 538 O 31 S Cor( 1S) 1.99974 -18.84703 539 O 31 S Val( 2S) 1.69152 -0.89627 540 O 31 S Ryd( 4S) 0.00061 1.56082 541 O 31 S Ryd( 3S) 0.00011 1.35334 542 O 31 S Ryd( 5S) 0.00000 49.51437 543 O 31 px Val( 2p) 1.81681 -0.27405 544 O 31 px Ryd( 3p) 0.00473 0.72714 545 O 31 px Ryd( 4p) 0.00006 1.24227 546 O 31 px Ryd( 5p) 0.00002 5.10774 547 O 31 py Val( 2p) 1.59332 -0.30396 548 O 31 py Ryd( 3p) 0.00099 0.64627 549 O 31 py Ryd( 4p) 0.00009 1.39779 550 O 31 py Ryd( 5p) 0.00005 5.21697 551 O 31 pz Val( 2p) 1.43656 -0.26008 552 O 31 pz Ryd( 3p) 0.00135 0.60473 553 O 31 pz Ryd( 4p) 0.00003 1.09333 554 O 31 pz Ryd( 5p) 0.00002 4.93741 555 O 31 dxy Ryd( 3d) 0.00557 1.88791 556 O 31 dxy Ryd( 4d) 0.00005 6.98135 557 O 31 dxz Ryd( 3d) 0.00133 1.56176 558 O 31 dxz Ryd( 4d) 0.00001 6.78345 559 O 31 dyz Ryd( 3d) 0.00498 1.74575 560 O 31 dyz Ryd( 4d) 0.00002 6.91575 561 O 31 dx2y2 Ryd( 3d) 0.00545 1.85781 562 O 31 dx2y2 Ryd( 4d) 0.00004 6.96123 563 O 31 dz2 Ryd( 3d) 0.00243 1.67935 564 O 31 dz2 Ryd( 4d) 0.00001 6.84443 565 H 32 S Val( 1S) 0.77282 0.03210 566 H 32 S Ryd( 2S) 0.00147 0.85852 567 H 32 S Ryd( 3S) 0.00009 1.90126 568 H 32 px Ryd( 2p) 0.00014 2.25624 569 H 32 py Ryd( 2p) 0.00021 2.52932 570 H 32 pz Ryd( 2p) 0.00013 1.96861 571 H 33 S Val( 1S) 0.77313 0.01244 572 H 33 S Ryd( 2S) 0.00077 0.62085 573 H 33 S Ryd( 3S) 0.00008 2.17004 574 H 33 px Ryd( 2p) 0.00013 1.96663 575 H 33 py Ryd( 2p) 0.00017 2.29888 576 H 33 pz Ryd( 2p) 0.00017 2.39707 577 H 34 S Val( 1S) 0.78416 0.01110 578 H 34 S Ryd( 2S) 0.00079 0.59642 579 H 34 S Ryd( 3S) 0.00008 2.17661 580 H 34 px Ryd( 2p) 0.00016 2.15475 581 H 34 py Ryd( 2p) 0.00013 2.06666 582 H 34 pz Ryd( 2p) 0.00018 2.48379 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 17 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 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 10 Population inversion found on atom C 11 Population inversion found on atom C 17 Population inversion found on atom C 18 Population inversion found on atom C 19 Population inversion found on atom C 20 Population inversion found on atom C 21 Population inversion found on atom C 22 Population inversion found on atom O 31 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.66719 1.99926 4.65677 0.01116 6.66719 C 2 0.59825 1.99941 3.36836 0.03399 5.40175 C 3 -0.51115 1.99915 4.49597 0.01603 6.51115 C 4 -0.14607 1.99896 4.12889 0.01822 6.14607 C 5 -0.05103 1.99886 4.02610 0.02608 6.05103 C 6 -0.05740 1.99896 4.03622 0.02222 6.05740 C 7 -0.18749 1.99905 4.17087 0.01758 6.18749 C 8 -0.19720 1.99915 4.17846 0.01959 6.19720 C 9 -0.20389 1.99914 4.18454 0.02021 6.20389 C 10 -0.19834 1.99915 4.17959 0.01960 6.19834 C 11 -0.18786 1.99904 4.17166 0.01716 6.18786 H 12 0.21007 0.00000 0.78776 0.00217 0.78993 H 13 0.20468 0.00000 0.79396 0.00136 0.79532 H 14 0.20441 0.00000 0.79429 0.00131 0.79559 H 15 0.20574 0.00000 0.79296 0.00130 0.79426 H 16 0.21387 0.00000 0.78464 0.00149 0.78613 C 17 -0.06103 1.99896 4.03820 0.02387 6.06103 C 18 -0.19781 1.99903 4.18079 0.01799 6.19781 C 19 -0.20023 1.99914 4.18137 0.01972 6.20023 C 20 -0.20400 1.99915 4.18473 0.02013 6.20400 C 21 -0.19705 1.99914 4.17828 0.01962 6.19705 C 22 -0.18341 1.99903 4.16691 0.01747 6.18341 H 23 0.21322 0.00000 0.78548 0.00131 0.78678 H 24 0.20670 0.00000 0.79198 0.00132 0.79330 H 25 0.20571 0.00000 0.79298 0.00131 0.79429 H 26 0.20578 0.00000 0.79284 0.00138 0.79422 H 27 0.20680 0.00000 0.79112 0.00208 0.79320 H 28 0.21423 0.00000 0.78274 0.00302 0.78577 H 29 0.23147 0.00000 0.76667 0.00186 0.76853 H 30 0.23094 0.00000 0.76751 0.00155 0.76906 O 31 -0.56590 1.99974 6.53821 0.02794 8.56590 H 32 0.22514 0.00000 0.77282 0.00204 0.77486 H 33 0.22555 0.00000 0.77313 0.00132 0.77445 H 34 0.21451 0.00000 0.78416 0.00133 0.78549 ======================================================================= * Total * 0.00000 35.98431 89.62096 0.39473 126.00000 Natural Population -------------------------------------------------------- Core 35.98431 ( 99.9564% of 36) Valence 89.62096 ( 99.5788% of 90) Natural Minimal Basis 125.60527 ( 99.6867% of 126) Natural Rydberg Basis 0.39473 ( 0.3133% of 126) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.54)3d( 0.01) C 2 [core]2S( 0.86)2p( 2.51)3S( 0.01)4p( 0.02) C 3 [core]2S( 1.05)2p( 3.45)3d( 0.01) C 4 [core]2S( 0.94)2p( 3.19)3p( 0.01) C 5 [core]2S( 0.87)2p( 3.16)3p( 0.01)4p( 0.01) C 6 [core]2S( 0.88)2p( 3.16)4p( 0.01) C 7 [core]2S( 0.94)2p( 3.23)4p( 0.01) C 8 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 9 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 10 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 11 [core]2S( 0.94)2p( 3.23)4p( 0.01) H 12 1S( 0.79) H 13 1S( 0.79) H 14 1S( 0.79) H 15 1S( 0.79) H 16 1S( 0.78) C 17 [core]2S( 0.88)2p( 3.16)4p( 0.01) C 18 [core]2S( 0.94)2p( 3.24)4p( 0.01) C 19 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 20 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 21 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 22 [core]2S( 0.94)2p( 3.23)4p( 0.01) H 23 1S( 0.79) H 24 1S( 0.79) H 25 1S( 0.79) H 26 1S( 0.79) H 27 1S( 0.79) H 28 1S( 0.78) H 29 1S( 0.77) H 30 1S( 0.77) O 31 [core]2S( 1.69)2p( 4.85)3p( 0.01)3d( 0.02) H 32 1S( 0.77) H 33 1S( 0.77) H 34 1S( 0.78) 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) 1.90 118.49858 7.50142 18 38 0 7 8 8 0.45 2(2) 1.90 118.49858 7.50142 18 38 0 7 8 8 0.45 3(1) 1.80 118.90395 7.09605 18 37 0 8 6 6 0.45 4(2) 1.80 118.90395 7.09605 18 37 0 8 6 6 0.45 5(1) 1.70 118.90395 7.09605 18 37 0 8 6 6 0.45 6(2) 1.70 118.90395 7.09605 18 37 0 8 6 6 0.45 7(1) 1.60 122.83788 3.16212 18 43 0 2 0 6 0.45 8(2) 1.60 122.21494 3.78506 18 42 0 3 1 6 0.43 9(3) 1.60 121.56472 4.43528 18 41 0 4 2 6 0.44 10(4) 1.60 122.21494 3.78506 18 42 0 3 1 6 0.43 11(5) 1.60 122.18710 3.81290 18 42 0 3 1 6 0.45 12(6) 1.60 121.56472 4.43528 18 41 0 4 2 6 0.44 13(7) 1.60 122.21494 3.78506 18 42 0 3 1 6 0.43 14(8) 1.60 122.18710 3.81290 18 42 0 3 1 6 0.45 15(9) 1.60 121.56472 4.43528 18 41 0 4 2 6 0.44 16(1) 1.50 122.83788 3.16212 18 43 0 2 0 6 0.45 17(2) 1.50 122.21494 3.78506 18 42 0 3 1 6 0.43 18(3) 1.50 121.56472 4.43528 18 41 0 4 2 6 0.44 19(4) 1.50 122.21494 3.78506 18 42 0 3 1 6 0.43 20(5) 1.50 122.18710 3.81290 18 42 0 3 1 6 0.45 21(6) 1.50 121.56472 4.43528 18 41 0 4 2 6 0.44 22(7) 1.50 122.21494 3.78506 18 42 0 3 1 6 0.43 23(8) 1.50 122.18710 3.81290 18 42 0 3 1 6 0.45 24(9) 1.50 121.56472 4.43528 18 41 0 4 2 6 0.44 25(1) 1.60 122.83788 3.16212 18 43 0 2 0 6 0.45 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 17 -------------------------------------------------------- Core 35.98433 ( 99.956% of 36) Valence Lewis 86.85355 ( 96.504% of 90) ================== ============================ Total Lewis 122.83788 ( 97.490% of 126) ----------------------------------------------------- Valence non-Lewis 2.89766 ( 2.300% of 126) Rydberg non-Lewis 0.26446 ( 0.210% of 126) ================== ============================ Total non-Lewis 3.16212 ( 2.510% of 126) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98913) BD ( 1) C 1 - C 2 ( 51.23%) 0.7158* C 1 s( 28.31%)p 2.53( 71.54%)d 0.01( 0.15%) 0.0002 0.5320 -0.0093 0.0035 0.0002 0.8134 -0.0067 -0.0140 -0.0013 -0.1846 0.0064 -0.0005 -0.0005 -0.1391 -0.0012 0.0024 0.0002 -0.0123 0.0004 -0.0098 0.0005 0.0034 -0.0008 0.0312 -0.0028 -0.0162 -0.0000 ( 48.77%) 0.6983* C 2 s( 34.60%)p 1.89( 65.36%)d 0.00( 0.04%) 0.0000 0.5881 0.0138 -0.0023 -0.0003 -0.7855 -0.0039 0.0058 0.0053 0.1399 0.0145 -0.0085 0.0011 0.1292 -0.0060 0.0006 -0.0018 -0.0065 0.0011 -0.0032 0.0010 0.0041 -0.0011 0.0162 -0.0023 -0.0059 0.0006 2. (1.98810) BD ( 1) C 1 - H 32 ( 61.25%) 0.7827* C 1 s( 24.80%)p 3.03( 75.13%)d 0.00( 0.07%) -0.0001 0.4979 0.0048 -0.0007 0.0003 -0.4494 0.0073 -0.0069 -0.0002 -0.7092 -0.0115 -0.0028 -0.0002 0.2148 0.0009 0.0013 -0.0004 0.0167 0.0051 -0.0065 -0.0004 -0.0100 -0.0021 -0.0106 -0.0040 -0.0128 -0.0012 ( 38.75%) 0.6225* H 32 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0012 0.0004 0.0071 0.0134 -0.0044 3. (1.96723) BD ( 1) C 1 - H 33 ( 60.86%) 0.7801* C 1 s( 23.11%)p 3.32( 76.78%)d 0.00( 0.11%) -0.0001 0.4807 0.0033 -0.0009 -0.0002 -0.0705 0.0152 -0.0028 0.0011 0.5798 0.0036 0.0012 0.0007 0.6530 -0.0011 0.0017 0.0008 0.0014 -0.0014 0.0050 -0.0036 0.0291 0.0014 -0.0110 -0.0026 0.0068 0.0035 ( 39.14%) 0.6256* H 33 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0005 0.0002 0.0011 -0.0099 -0.0107 4. (1.97631) BD ( 1) C 1 - H 34 ( 60.49%) 0.7777* C 1 s( 23.75%)p 3.21( 76.15%)d 0.00( 0.10%) -0.0001 0.4873 0.0021 0.0002 -0.0002 -0.3594 0.0140 -0.0042 0.0004 0.3542 0.0023 0.0007 -0.0008 -0.7117 -0.0057 -0.0003 -0.0010 -0.0097 0.0001 0.0099 0.0059 -0.0203 -0.0012 -0.0020 -0.0002 0.0195 0.0006 ( 39.51%) 0.6286* H 34 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0009 0.0002 0.0070 -0.0063 0.0118 5. (1.97883) BD ( 1) C 2 - C 3 ( 47.84%) 0.6917* C 2 s( 34.47%)p 1.90( 65.49%)d 0.00( 0.04%) 0.0002 0.5868 0.0182 0.0037 0.0014 0.4819 0.0104 -0.0073 -0.0049 0.5531 0.0037 -0.0096 -0.0024 -0.3411 -0.0009 0.0054 0.0015 0.0162 -0.0017 -0.0066 0.0025 -0.0063 0.0041 -0.0036 0.0001 0.0002 0.0033 ( 52.16%) 0.7222* C 3 s( 26.12%)p 2.82( 73.75%)d 0.00( 0.13%) 0.0001 0.5111 0.0025 -0.0025 0.0001 -0.4491 0.0073 0.0041 0.0032 -0.6175 -0.0050 0.0037 -0.0006 0.3929 -0.0007 -0.0015 0.0014 0.0234 0.0000 -0.0132 -0.0003 -0.0213 0.0019 -0.0069 -0.0007 -0.0084 0.0020 6. (1.99621) BD ( 1) C 2 - O 31 ( 34.00%) 0.5831* C 2 s( 30.97%)p 2.23( 68.91%)d 0.00( 0.12%) -0.0001 -0.5543 0.0490 0.0012 0.0022 -0.3235 0.0180 0.0015 -0.0007 0.7263 -0.0585 -0.0057 0.0030 -0.2297 0.0185 0.0023 -0.0010 0.0210 -0.0031 -0.0078 -0.0006 0.0119 -0.0054 0.0191 -0.0023 0.0110 -0.0053 ( 66.00%) 0.8124* O 31 s( 43.56%)p 1.28( 55.95%)d 0.01( 0.49%) -0.0000 -0.6599 0.0089 0.0035 0.0001 0.2861 -0.0084 0.0002 -0.0004 -0.6647 0.0133 -0.0013 0.0016 0.1885 -0.0030 0.0006 -0.0005 0.0417 0.0023 -0.0133 -0.0007 0.0272 0.0015 0.0398 0.0020 0.0259 0.0017 7. (1.98360) BD ( 2) C 2 - O 31 ( 32.36%) 0.5689* C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0001 -0.0045 0.0006 -0.0027 -0.0006 0.2116 0.0071 0.0003 0.0019 0.3757 0.0112 0.0091 0.0064 0.9007 0.0257 0.0158 0.0118 -0.0011 -0.0003 0.0157 0.0020 -0.0270 -0.0046 0.0159 0.0026 0.0150 0.0006 ( 67.64%) 0.8224* O 31 s( 0.01%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 -0.0071 -0.0021 -0.0015 0.0001 0.2120 -0.0041 -0.0004 -0.0003 0.3558 -0.0062 0.0002 -0.0006 0.9078 -0.0141 0.0027 -0.0030 0.0036 0.0000 -0.0262 0.0002 0.0452 0.0001 -0.0248 -0.0002 -0.0268 0.0001 8. (1.97868) BD ( 1) C 3 - C 4 ( 51.50%) 0.7176* C 3 s( 30.22%)p 2.31( 69.70%)d 0.00( 0.08%) 0.0002 0.5494 0.0204 -0.0025 0.0003 0.8245 -0.0070 -0.0055 0.0010 -0.1272 -0.0004 -0.0005 -0.0003 0.0285 0.0087 -0.0006 0.0008 -0.0091 -0.0015 0.0025 0.0004 -0.0039 0.0026 0.0204 0.0042 -0.0147 -0.0009 ( 48.50%) 0.6964* C 4 s( 32.62%)p 2.06( 67.32%)d 0.00( 0.06%) 0.0000 0.5711 0.0116 -0.0002 -0.0004 -0.8047 0.0058 -0.0012 0.0020 0.1516 0.0136 0.0026 -0.0005 -0.0476 0.0106 0.0003 -0.0010 -0.0085 -0.0024 -0.0011 0.0010 0.0017 -0.0013 0.0092 0.0085 -0.0187 0.0028 9. (1.94464) BD ( 1) C 3 - H 29 ( 61.16%) 0.7820* C 3 s( 20.62%)p 3.84( 79.27%)d 0.01( 0.10%) 0.0002 -0.4540 0.0080 -0.0056 0.0001 0.2680 0.0055 0.0039 -0.0014 -0.0301 0.0114 -0.0023 0.0009 0.8484 0.0019 0.0081 0.0008 -0.0037 0.0026 -0.0197 0.0003 -0.0041 0.0022 -0.0010 -0.0001 -0.0242 -0.0050 ( 38.84%) 0.6233* H 29 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0025 0.0001 -0.0055 0.0008 -0.0139 10. (1.96618) BD ( 1) C 3 - H 30 ( 61.37%) 0.7834* C 3 s( 23.07%)p 3.33( 76.84%)d 0.00( 0.08%) -0.0002 0.4802 -0.0101 -0.0001 -0.0005 -0.2121 0.0005 -0.0003 -0.0002 0.7746 0.0010 0.0001 0.0003 0.3512 0.0097 0.0014 0.0014 -0.0112 -0.0018 -0.0095 0.0027 0.0168 0.0035 -0.0171 -0.0040 -0.0032 -0.0028 ( 38.63%) 0.6215* H 30 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0020 0.0003 0.0033 -0.0134 -0.0047 11. (1.97312) BD ( 1) C 4 - C 5 ( 48.80%) 0.6986* C 4 s( 39.89%)p 1.50( 60.01%)d 0.00( 0.10%) 0.0002 0.6314 0.0139 -0.0004 0.0012 0.5387 -0.0119 0.0006 0.0016 0.5312 0.0036 0.0027 0.0027 0.1659 -0.0008 0.0006 0.0021 0.0209 0.0085 0.0088 0.0013 0.0090 0.0009 -0.0015 -0.0002 -0.0186 0.0018 ( 51.20%) 0.7156* C 5 s( 37.56%)p 1.66( 62.39%)d 0.00( 0.06%) 0.0000 0.6127 0.0129 0.0006 -0.0000 -0.5746 0.0121 -0.0001 -0.0043 -0.5149 0.0154 -0.0039 -0.0023 -0.1676 0.0060 -0.0006 -0.0018 0.0117 0.0124 0.0082 0.0015 0.0029 0.0021 0.0008 0.0018 -0.0137 0.0008 12. (1.90581) BD ( 2) C 4 - C 5 ( 49.13%) 0.7009* C 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0001 -0.0059 -0.0014 -0.0017 0.0000 -0.0991 -0.0016 0.0007 -0.0001 -0.1968 -0.0059 -0.0002 0.0002 0.9749 0.0108 0.0032 0.0014 -0.0056 -0.0004 0.0154 0.0032 0.0176 0.0012 0.0043 -0.0017 0.0099 0.0007 ( 50.87%) 0.7132* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0002 0.0001 -0.0000 0.0000 -0.1326 -0.0013 -0.0090 -0.0004 -0.1700 -0.0063 -0.0007 -0.0004 0.9760 0.0152 0.0124 -0.0016 0.0041 0.0021 -0.0131 -0.0048 -0.0089 -0.0062 -0.0018 0.0006 -0.0066 -0.0027 13. (1.97201) BD ( 1) C 4 - H 28 ( 60.82%) 0.7799* C 4 s( 27.42%)p 2.64( 72.50%)d 0.00( 0.08%) 0.0004 -0.5232 0.0210 -0.0005 0.0007 -0.2271 -0.0057 0.0005 0.0011 0.8090 0.0005 -0.0039 -0.0020 0.1371 -0.0021 -0.0016 0.0004 0.0139 0.0030 -0.0002 0.0023 -0.0088 0.0007 0.0128 0.0080 0.0168 -0.0023 ( 39.18%) 0.6259* H 28 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0035 -0.0010 0.0051 -0.0159 -0.0019 14. (1.96306) BD ( 1) C 5 - C 6 ( 49.95%) 0.7068* C 5 s( 31.33%)p 2.19( 68.61%)d 0.00( 0.07%) -0.0001 0.5597 -0.0056 -0.0011 0.0002 0.7907 0.0087 -0.0063 0.0010 -0.2374 0.0026 -0.0001 0.0014 0.0661 0.0065 -0.0019 0.0000 -0.0099 -0.0045 0.0049 -0.0002 0.0036 -0.0028 0.0105 0.0099 -0.0170 0.0023 ( 50.05%) 0.7074* C 6 s( 32.04%)p 2.12( 67.91%)d 0.00( 0.05%) 0.0001 0.5660 -0.0059 -0.0009 -0.0001 -0.7850 -0.0186 0.0064 0.0004 0.2429 0.0076 -0.0003 -0.0009 -0.0580 -0.0010 0.0005 -0.0001 -0.0070 -0.0072 0.0009 0.0026 -0.0054 0.0036 0.0100 0.0092 -0.0130 -0.0012 15. (1.96448) BD ( 1) C 5 - C 17 ( 49.62%) 0.7044* C 5 s( 30.99%)p 2.22( 68.94%)d 0.00( 0.06%) 0.0000 0.5567 -0.0058 0.0004 -0.0001 -0.1624 0.0018 -0.0010 0.0002 0.8055 0.0099 -0.0080 -0.0018 0.1185 -0.0024 -0.0014 0.0009 -0.0059 -0.0033 0.0001 -0.0026 0.0056 0.0009 -0.0115 -0.0109 -0.0174 0.0024 ( 50.38%) 0.7098* C 17 s( 32.01%)p 2.12( 67.94%)d 0.00( 0.05%) 0.0001 0.5657 -0.0101 -0.0005 0.0002 0.1596 0.0052 -0.0008 -0.0008 -0.7993 -0.0219 0.0043 0.0007 -0.1207 -0.0035 0.0007 0.0001 -0.0078 -0.0017 0.0040 -0.0054 0.0047 0.0014 -0.0156 -0.0061 -0.0063 -0.0071 16. (1.97033) BD ( 1) C 6 - C 7 ( 51.04%) 0.7144* C 6 s( 34.05%)p 1.94( 65.89%)d 0.00( 0.06%) -0.0000 0.5835 0.0045 -0.0001 -0.0003 0.1722 0.0105 0.0034 0.0006 -0.7281 0.0063 -0.0035 -0.0016 0.3144 -0.0108 -0.0000 0.0019 -0.0049 -0.0043 0.0030 0.0024 -0.0152 -0.0039 -0.0069 -0.0117 -0.0118 0.0025 ( 48.96%) 0.6997* C 7 s( 35.62%)p 1.80( 64.27%)d 0.00( 0.11%) 0.0001 0.5968 0.0027 -0.0018 0.0013 -0.2126 0.0232 -0.0003 0.0021 0.6996 -0.0005 -0.0051 0.0018 -0.3278 -0.0030 0.0041 -0.0009 -0.0032 -0.0052 0.0002 0.0037 -0.0241 -0.0002 -0.0129 -0.0081 -0.0154 0.0041 17. (1.97055) BD ( 1) C 6 - C 11 ( 50.94%) 0.7137* C 6 s( 33.81%)p 1.96( 66.12%)d 0.00( 0.07%) -0.0000 0.5815 0.0036 0.0007 0.0004 0.5919 0.0036 0.0027 0.0021 0.4981 -0.0108 -0.0008 0.0010 -0.2501 0.0108 -0.0002 -0.0017 0.0080 0.0126 -0.0074 -0.0054 -0.0116 0.0002 0.0043 0.0002 -0.0152 0.0021 ( 49.06%) 0.7004* C 11 s( 35.69%)p 1.80( 64.20%)d 0.00( 0.10%) 0.0001 0.5974 0.0039 0.0010 0.0010 -0.6078 0.0166 0.0027 -0.0002 -0.4456 -0.0118 0.0049 -0.0025 0.2713 0.0054 -0.0037 0.0012 0.0154 0.0089 -0.0102 -0.0039 -0.0175 0.0027 0.0017 0.0018 -0.0168 0.0028 18. (1.63462) BD ( 2) C 6 - C 11 ( 50.56%) 0.7110* C 6 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0000 -0.0057 -0.0056 0.0009 0.0006 0.0530 0.0026 0.0028 -0.0003 0.4026 0.0049 -0.0038 -0.0006 0.9136 -0.0020 0.0030 -0.0009 0.0051 0.0035 0.0121 0.0045 0.0025 0.0022 -0.0010 -0.0002 -0.0015 -0.0041 ( 49.44%) 0.7032* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0001 -0.0063 -0.0019 0.0000 -0.0002 0.0822 0.0003 0.0017 0.0010 0.4274 0.0024 -0.0000 0.0022 0.9001 0.0065 0.0049 0.0039 -0.0042 -0.0005 -0.0037 -0.0017 -0.0103 -0.0021 0.0063 0.0007 0.0123 0.0017 19. (1.97768) BD ( 1) C 7 - C 8 ( 50.22%) 0.7087* C 7 s( 35.90%)p 1.78( 64.00%)d 0.00( 0.10%) 0.0000 0.5989 0.0186 0.0001 -0.0002 0.7543 -0.0037 -0.0068 0.0013 -0.2571 0.0405 -0.0015 0.0008 0.0534 -0.0175 0.0016 -0.0006 -0.0060 -0.0066 -0.0024 0.0029 -0.0089 0.0057 0.0187 0.0062 -0.0201 0.0012 ( 49.78%) 0.7055* C 8 s( 35.91%)p 1.78( 63.98%)d 0.00( 0.11%) 0.0001 0.5992 -0.0088 0.0010 0.0009 -0.7676 0.0282 -0.0092 -0.0017 0.2169 0.0296 0.0072 0.0025 -0.0375 -0.0170 -0.0030 -0.0010 -0.0150 -0.0037 0.0023 0.0015 -0.0116 0.0069 0.0136 0.0077 -0.0208 0.0017 20. (1.66748) BD ( 2) C 7 - C 8 ( 49.83%) 0.7059* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 0.0048 -0.0006 0.0005 0.0006 0.0828 0.0039 0.0015 0.0008 0.4397 0.0056 0.0057 0.0004 0.8940 0.0079 0.0125 0.0005 0.0065 0.0024 0.0117 0.0064 0.0032 -0.0017 -0.0029 0.0024 -0.0056 0.0002 ( 50.17%) 0.7083* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0010 -0.0000 0.0017 0.0001 0.0777 0.0012 -0.0020 -0.0002 0.4327 0.0069 -0.0052 0.0004 0.8978 0.0148 -0.0111 0.0014 -0.0033 -0.0018 -0.0092 -0.0042 0.0086 0.0020 -0.0060 -0.0013 -0.0073 -0.0014 21. (1.97799) BD ( 1) C 7 - H 16 ( 60.76%) 0.7795* C 7 s( 28.34%)p 2.53( 71.61%)d 0.00( 0.05%) 0.0004 -0.5321 0.0170 -0.0015 0.0010 0.6136 0.0119 -0.0005 -0.0024 0.4996 0.0036 0.0011 -0.0002 -0.2998 -0.0016 -0.0016 0.0003 -0.0124 -0.0090 0.0079 0.0050 0.0071 0.0016 -0.0054 -0.0000 0.0074 0.0001 ( 39.24%) 0.6264* H 16 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0016 -0.0005 -0.0148 -0.0112 0.0072 22. (1.97872) BD ( 1) C 8 - C 9 ( 50.05%) 0.7075* C 8 s( 35.76%)p 1.79( 64.13%)d 0.00( 0.11%) 0.0001 0.5978 -0.0127 -0.0025 -0.0006 0.6061 -0.0415 0.0044 -0.0006 0.4476 0.0167 0.0097 0.0024 -0.2675 -0.0046 -0.0044 -0.0010 0.0150 0.0089 -0.0103 -0.0037 -0.0191 0.0039 0.0009 0.0022 -0.0168 0.0037 ( 49.95%) 0.7067* C 9 s( 35.68%)p 1.80( 64.21%)d 0.00( 0.11%) 0.0000 0.5972 -0.0109 -0.0010 0.0000 -0.5662 -0.0128 -0.0128 -0.0022 -0.4935 0.0399 -0.0032 0.0004 0.2751 -0.0177 0.0031 -0.0000 0.0134 0.0097 -0.0109 -0.0035 -0.0152 0.0024 0.0103 -0.0014 -0.0187 0.0043 23. (1.97881) BD ( 1) C 8 - H 15 ( 60.34%) 0.7768* C 8 s( 28.20%)p 2.54( 71.76%)d 0.00( 0.04%) 0.0004 -0.5307 -0.0179 -0.0014 0.0003 -0.1846 -0.0036 0.0010 0.0003 0.7505 0.0140 -0.0010 -0.0017 -0.3464 -0.0067 0.0011 0.0010 0.0057 0.0041 -0.0030 -0.0021 0.0110 0.0052 0.0124 0.0079 0.0032 0.0011 ( 39.66%) 0.6298* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 -0.0010 0.0043 -0.0179 0.0084 24. (1.97874) BD ( 1) C 9 - C 10 ( 49.93%) 0.7066* C 9 s( 35.69%)p 1.80( 64.20%)d 0.00( 0.11%) 0.0000 0.5973 -0.0109 -0.0009 0.0001 -0.1511 -0.0352 -0.0080 -0.0020 0.7167 -0.0250 0.0094 0.0011 -0.3213 0.0145 -0.0039 -0.0004 -0.0121 -0.0021 0.0029 0.0025 -0.0212 -0.0005 -0.0088 -0.0098 -0.0175 0.0049 ( 50.07%) 0.7076* C 10 s( 35.79%)p 1.79( 64.10%)d 0.00( 0.11%) 0.0001 0.5981 -0.0129 -0.0022 -0.0005 0.2095 -0.0435 -0.0028 -0.0020 -0.7082 0.0103 -0.0099 -0.0017 0.3056 -0.0009 0.0048 0.0011 -0.0041 -0.0046 -0.0004 0.0037 -0.0234 0.0013 -0.0135 -0.0075 -0.0157 0.0049 25. (1.66101) BD ( 2) C 9 - C 10 ( 50.10%) 0.7078* C 9 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0011 -0.0003 -0.0007 -0.0003 0.0744 0.0013 -0.0010 0.0002 0.4200 0.0083 -0.0064 0.0005 0.9040 0.0171 -0.0142 0.0011 -0.0043 -0.0005 -0.0111 -0.0022 0.0071 0.0040 -0.0046 -0.0025 -0.0049 -0.0036 ( 49.90%) 0.7064* C 10 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0007 -0.0001 -0.0014 -0.0001 0.0800 0.0012 -0.0012 0.0002 0.4150 0.0068 -0.0067 -0.0004 0.9058 0.0153 -0.0148 -0.0006 -0.0036 -0.0001 -0.0055 0.0008 -0.0083 -0.0041 0.0048 0.0022 0.0096 0.0042 26. (1.97964) BD ( 1) C 9 - H 14 ( 60.29%) 0.7765* C 9 s( 28.49%)p 2.51( 71.46%)d 0.00( 0.04%) -0.0004 0.5335 0.0181 0.0017 -0.0002 0.8053 0.0151 -0.0018 -0.0019 -0.2516 -0.0045 0.0007 0.0007 0.0500 0.0011 -0.0004 -0.0001 -0.0092 -0.0056 0.0025 0.0013 0.0010 0.0010 0.0134 0.0079 -0.0076 -0.0044 ( 39.71%) 0.6302* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0006 0.0009 -0.0194 0.0060 -0.0013 27. (1.97759) BD ( 1) C 10 - C 11 ( 49.74%) 0.7053* C 10 s( 35.88%)p 1.78( 64.01%)d 0.00( 0.11%) 0.0001 0.5989 -0.0086 0.0011 0.0011 -0.7534 0.0042 -0.0119 -0.0034 0.2599 -0.0400 -0.0015 -0.0013 -0.0530 0.0184 0.0020 0.0009 -0.0064 -0.0069 -0.0026 0.0035 -0.0091 0.0063 0.0204 0.0046 -0.0214 0.0027 ( 50.26%) 0.7089* C 11 s( 35.99%)p 1.78( 63.92%)d 0.00( 0.10%) -0.0000 0.5996 0.0198 0.0001 -0.0002 0.7670 -0.0261 -0.0033 0.0011 -0.2184 -0.0296 0.0047 -0.0009 0.0379 0.0152 -0.0026 0.0004 -0.0144 -0.0040 0.0020 0.0018 -0.0097 0.0055 0.0131 0.0075 -0.0191 0.0009 28. (1.97904) BD ( 1) C 10 - H 13 ( 60.29%) 0.7765* C 10 s( 28.20%)p 2.54( 71.76%)d 0.00( 0.04%) -0.0004 0.5307 0.0180 0.0010 -0.0005 0.6159 0.0115 -0.0013 -0.0014 0.5059 0.0095 -0.0003 -0.0014 -0.2866 -0.0053 0.0002 0.0008 0.0141 0.0089 -0.0075 -0.0048 -0.0060 -0.0018 0.0018 0.0019 -0.0050 -0.0017 ( 39.71%) 0.6301* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0010 0.0008 -0.0145 -0.0124 0.0069 29. (1.97883) BD ( 1) C 11 - H 12 ( 60.63%) 0.7786* C 11 s( 28.18%)p 2.55( 71.75%)d 0.00( 0.06%) -0.0004 0.5305 -0.0194 -0.0012 -0.0006 -0.1830 -0.0095 0.0002 0.0015 0.7547 0.0063 -0.0032 -0.0046 -0.3380 -0.0020 0.0007 0.0020 -0.0081 -0.0027 0.0027 0.0022 -0.0161 -0.0014 -0.0128 -0.0071 -0.0091 0.0019 ( 39.37%) 0.6275* H 12 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0008 0.0013 0.0036 -0.0148 0.0059 30. (1.96953) BD ( 1) C 17 - C 18 ( 50.81%) 0.7128* C 17 s( 34.12%)p 1.93( 65.81%)d 0.00( 0.07%) -0.0000 0.5841 0.0061 0.0014 0.0005 -0.3876 -0.0005 -0.0019 -0.0004 0.4225 0.0044 0.0031 0.0017 -0.5735 0.0203 -0.0003 -0.0029 -0.0097 -0.0025 0.0154 0.0018 -0.0096 -0.0102 -0.0097 0.0065 0.0044 0.0027 ( 49.19%) 0.7014* C 18 s( 36.03%)p 1.77( 63.87%)d 0.00( 0.10%) 0.0001 0.6002 0.0045 0.0009 0.0009 0.3384 -0.0036 -0.0019 0.0010 -0.4610 0.0202 0.0013 0.0004 0.5577 0.0105 -0.0067 0.0029 -0.0115 -0.0024 0.0207 0.0003 -0.0105 -0.0097 -0.0089 0.0045 0.0124 -0.0006 31. (1.65317) BD ( 2) C 17 - C 18 ( 50.20%) 0.7085* C 17 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0070 -0.0000 -0.0003 0.0000 0.8796 0.0073 -0.0032 -0.0021 0.2424 -0.0007 -0.0016 0.0001 -0.4087 0.0041 -0.0038 0.0008 0.0099 0.0029 -0.0019 -0.0032 -0.0061 -0.0016 -0.0080 -0.0035 0.0018 0.0038 ( 49.80%) 0.7057* C 18 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0001 0.0083 0.0051 0.0007 0.0001 0.9015 0.0077 0.0028 0.0040 0.2307 0.0057 -0.0002 0.0008 -0.3655 -0.0023 -0.0025 -0.0017 0.0002 -0.0008 0.0130 0.0012 0.0041 0.0008 0.0067 0.0016 -0.0102 -0.0021 32. (1.96946) BD ( 1) C 17 - C 22 ( 50.85%) 0.7131* C 17 s( 33.78%)p 1.96( 66.15%)d 0.00( 0.07%) -0.0000 0.5812 0.0064 -0.0012 -0.0006 0.2237 -0.0015 -0.0001 0.0004 0.3504 0.0094 0.0057 0.0008 0.6987 -0.0175 0.0048 0.0029 -0.0015 0.0068 0.0127 -0.0002 0.0140 0.0061 -0.0073 0.0054 0.0119 0.0065 ( 49.15%) 0.7011* C 22 s( 35.85%)p 1.79( 64.04%)d 0.00( 0.11%) 0.0001 0.5987 0.0042 -0.0024 0.0009 -0.1903 -0.0070 0.0012 -0.0015 -0.3741 0.0221 0.0011 0.0016 -0.6809 -0.0050 0.0055 -0.0023 -0.0022 0.0063 0.0196 -0.0022 0.0123 0.0073 -0.0086 0.0039 0.0189 0.0038 33. (1.97737) BD ( 1) C 18 - C 19 ( 50.23%) 0.7087* C 18 s( 35.81%)p 1.79( 64.10%)d 0.00( 0.09%) -0.0000 0.5981 0.0189 0.0001 -0.0002 -0.1648 0.0203 -0.0005 -0.0001 0.7761 -0.0182 -0.0035 0.0012 0.0973 0.0345 -0.0052 0.0007 -0.0092 -0.0010 0.0061 -0.0057 0.0115 0.0002 -0.0237 -0.0032 -0.0043 -0.0080 ( 49.77%) 0.7055* C 19 s( 35.86%)p 1.79( 64.03%)d 0.00( 0.11%) 0.0001 0.5987 -0.0085 0.0013 0.0010 0.1434 0.0130 -0.0039 0.0016 -0.7729 0.0134 0.0108 -0.0029 -0.1423 0.0400 -0.0037 0.0019 -0.0147 0.0016 0.0084 -0.0072 0.0019 0.0035 -0.0257 -0.0017 -0.0074 -0.0074 34. (1.97963) BD ( 1) C 18 - H 27 ( 60.47%) 0.7776* C 18 s( 28.02%)p 2.57( 71.92%)d 0.00( 0.06%) 0.0004 -0.5290 0.0191 0.0012 0.0006 0.2118 0.0015 -0.0011 -0.0010 0.3599 0.0096 -0.0008 -0.0026 0.7380 0.0047 -0.0028 -0.0046 -0.0025 -0.0039 -0.0102 0.0002 -0.0146 -0.0054 0.0054 -0.0028 -0.0136 -0.0047 ( 39.53%) 0.6287* H 27 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0009 -0.0012 -0.0036 -0.0072 -0.0143 35. (1.97872) BD ( 1) C 19 - C 20 ( 50.09%) 0.7078* C 19 s( 35.81%)p 1.79( 64.08%)d 0.00( 0.11%) 0.0001 0.5983 -0.0131 -0.0021 -0.0003 0.1883 0.0099 -0.0049 0.0014 0.3728 -0.0437 0.0002 -0.0014 0.6813 -0.0031 -0.0100 0.0024 -0.0014 0.0060 0.0186 -0.0033 0.0129 0.0063 -0.0092 0.0050 0.0199 0.0023 ( 49.91%) 0.7064* C 20 s( 35.72%)p 1.80( 64.17%)d 0.00( 0.11%) 0.0000 0.5975 -0.0112 -0.0010 0.0001 -0.2173 0.0201 -0.0003 0.0002 -0.3227 -0.0268 -0.0098 -0.0020 -0.6987 0.0306 -0.0083 -0.0007 -0.0017 0.0063 0.0147 -0.0012 0.0186 0.0049 -0.0145 0.0065 0.0141 0.0052 36. (1.66652) BD ( 2) C 19 - C 20 ( 49.92%) 0.7065* C 19 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0014 -0.0006 0.0016 -0.0001 0.8946 0.0152 0.0139 -0.0008 0.2368 0.0041 0.0041 -0.0003 -0.3780 -0.0067 -0.0058 0.0003 -0.0011 0.0022 0.0099 0.0042 0.0042 0.0006 0.0061 0.0015 -0.0084 -0.0040 ( 50.08%) 0.7077* C 20 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0010 -0.0004 0.0005 0.0001 0.8914 0.0166 -0.0122 0.0012 0.2365 0.0044 -0.0035 0.0003 -0.3856 -0.0070 0.0056 -0.0005 -0.0120 -0.0034 -0.0067 -0.0041 0.0037 0.0000 0.0034 -0.0001 0.0051 0.0033 37. (1.97883) BD ( 1) C 19 - H 26 ( 60.34%) 0.7768* C 19 s( 28.20%)p 2.55( 71.76%)d 0.00( 0.04%) -0.0004 0.5307 0.0180 0.0007 -0.0006 -0.3776 -0.0072 -0.0003 0.0009 0.4524 0.0082 0.0012 -0.0011 -0.6084 -0.0114 -0.0011 0.0015 -0.0067 -0.0040 0.0097 0.0045 -0.0123 -0.0085 0.0001 0.0006 0.0055 0.0020 ( 39.66%) 0.6297* H 26 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0010 0.0008 0.0088 -0.0106 0.0147 38. (1.97874) BD ( 1) C 20 - C 21 ( 49.96%) 0.7069* C 20 s( 35.66%)p 1.80( 64.23%)d 0.00( 0.11%) 0.0000 0.5970 -0.0108 -0.0007 0.0002 0.3610 -0.0106 0.0051 0.0005 -0.4075 -0.0225 -0.0107 -0.0021 0.5862 -0.0382 0.0057 -0.0001 -0.0159 -0.0003 0.0190 0.0006 -0.0120 -0.0091 -0.0137 0.0069 0.0058 0.0013 ( 50.04%) 0.7074* C 21 s( 35.73%)p 1.80( 64.16%)d 0.00( 0.11%) 0.0001 0.5976 -0.0129 -0.0023 -0.0006 -0.3646 0.0072 0.0047 -0.0006 0.4536 -0.0432 -0.0015 -0.0011 -0.5484 -0.0107 0.0096 -0.0023 -0.0124 -0.0015 0.0219 -0.0006 -0.0095 -0.0099 -0.0085 0.0049 0.0134 -0.0017 39. (1.97948) BD ( 1) C 20 - H 25 ( 60.35%) 0.7769* C 20 s( 28.49%)p 2.51( 71.46%)d 0.00( 0.04%) -0.0004 0.5335 0.0183 0.0014 -0.0003 -0.1629 -0.0031 0.0002 0.0004 0.8195 0.0155 -0.0027 -0.0018 0.1276 0.0023 -0.0004 -0.0002 -0.0053 -0.0030 -0.0025 -0.0017 0.0044 0.0026 -0.0136 -0.0077 -0.0098 -0.0059 ( 39.65%) 0.6297* H 25 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0006 0.0009 0.0039 -0.0197 -0.0030 40. (1.97761) BD ( 1) C 21 - C 22 ( 49.77%) 0.7055* C 21 s( 35.89%)p 1.78( 64.00%)d 0.00( 0.11%) 0.0001 0.5990 -0.0082 0.0008 0.0010 0.1685 -0.0199 0.0001 -0.0005 -0.7743 0.0185 0.0102 -0.0023 -0.0998 -0.0347 0.0065 -0.0025 -0.0102 -0.0008 0.0071 -0.0064 0.0128 -0.0006 -0.0256 -0.0024 -0.0042 -0.0087 ( 50.23%) 0.7087* C 22 s( 35.83%)p 1.79( 64.07%)d 0.00( 0.10%) -0.0000 0.5983 0.0176 0.0008 -0.0001 -0.1496 -0.0146 0.0026 -0.0006 0.7716 -0.0134 -0.0056 0.0009 0.1445 -0.0399 0.0034 -0.0011 -0.0143 0.0004 0.0083 -0.0065 0.0022 0.0028 -0.0232 -0.0036 -0.0063 -0.0078 41. (1.66394) BD ( 2) C 21 - C 22 ( 50.41%) 0.7100* C 21 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0009 -0.0006 -0.0002 0.0000 0.8885 0.0144 0.0102 0.0014 0.2441 0.0040 0.0018 0.0005 -0.3878 -0.0063 -0.0045 -0.0006 -0.0120 -0.0036 -0.0090 -0.0017 0.0022 0.0014 0.0017 0.0018 0.0072 0.0012 ( 49.59%) 0.7042* C 22 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0026 0.0011 -0.0012 -0.0005 0.8886 0.0089 0.0116 0.0014 0.2465 0.0013 0.0042 -0.0002 -0.3860 -0.0040 -0.0060 -0.0003 0.0078 0.0062 -0.0038 0.0012 -0.0062 -0.0028 -0.0097 -0.0026 0.0048 -0.0002 42. (1.97891) BD ( 1) C 21 - H 24 ( 60.39%) 0.7771* C 21 s( 28.24%)p 2.54( 71.72%)d 0.00( 0.04%) -0.0004 0.5311 0.0176 0.0014 -0.0004 0.2193 0.0039 0.0002 -0.0006 0.3636 0.0069 0.0014 -0.0008 0.7326 0.0135 0.0014 -0.0018 0.0041 0.0034 0.0065 0.0027 0.0115 0.0073 -0.0009 0.0006 0.0114 0.0064 ( 39.61%) 0.6294* H 24 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0009 -0.0053 -0.0086 -0.0175 43. (1.97802) BD ( 1) C 22 - H 23 ( 60.72%) 0.7792* C 22 s( 28.18%)p 2.55( 71.77%)d 0.00( 0.05%) 0.0004 -0.5306 0.0177 -0.0012 0.0008 -0.3885 -0.0045 0.0008 0.0012 0.4488 0.0099 0.0000 -0.0030 -0.6043 -0.0060 -0.0009 0.0002 0.0090 0.0033 -0.0108 -0.0041 0.0113 0.0081 0.0042 -0.0029 -0.0038 -0.0021 ( 39.28%) 0.6268* H 23 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0015 -0.0005 0.0096 -0.0104 0.0135 44. (1.99926) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 -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 45. (1.99941) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0001 -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 46. (1.99914) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 -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 47. (1.99896) CR ( 1) C 4 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 -0.0002 -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 48. (1.99886) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0000 0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 49. (1.99896) CR ( 1) C 6 s(100.00%) 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 -0.0000 -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. (1.99905) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0003 -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 51. (1.99915) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0003 -0.0000 -0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 52. (1.99915) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0004 0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 53. (1.99915) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0003 0.0000 0.0000 -0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0001 -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. (1.99905) CR ( 1) C 11 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 -0.0001 -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 55. (1.99896) CR ( 1) C 17 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 56. (1.99903) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0002 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0003 -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 57. (1.99914) CR ( 1) C 19 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 0.0002 0.0000 -0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 58. (1.99915) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0004 0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 59. (1.99915) CR ( 1) C 21 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 0.0002 0.0000 0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. (1.99904) CR ( 1) C 22 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0003 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 61. (1.99974) CR ( 1) O 31 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0003 0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 62. (1.97755) LP ( 1) O 31 s( 56.38%)p 0.77( 43.51%)d 0.00( 0.11%) -0.0005 0.7509 0.0052 0.0021 0.0001 0.2447 -0.0039 -0.0017 0.0022 -0.5860 0.0002 -0.0027 -0.0037 0.1783 0.0004 0.0008 0.0011 0.0179 0.0003 -0.0045 0.0001 0.0148 0.0002 0.0175 -0.0001 0.0141 0.0004 63. (1.88766) LP ( 2) O 31 s( 0.01%)p99.99( 99.71%)d24.65( 0.28%) -0.0000 0.0081 -0.0063 -0.0024 0.0001 0.8999 0.0169 -0.0042 0.0002 0.2876 0.0038 -0.0004 -0.0002 -0.3229 -0.0079 0.0001 0.0002 0.0365 -0.0022 -0.0065 0.0004 -0.0194 0.0012 -0.0305 0.0015 0.0081 -0.0005 64. (0.00253) RY*( 1) C 1 s( 5.15%)p17.62( 90.80%)d 0.79( 4.05%) -0.0000 0.0011 0.2235 -0.0393 0.0004 0.0051 -0.0962 -0.0661 -0.0520 0.0139 -0.8645 0.0068 0.0396 -0.0016 0.3760 0.0335 -0.0029 -0.0194 0.1449 -0.0446 -0.0287 -0.0581 0.0093 0.0978 -0.0487 -0.0293 -0.0073 65. (0.00120) RY*( 2) C 1 s( 18.58%)p 2.74( 50.92%)d 1.64( 30.50%) -0.0000 0.0074 0.1178 0.4145 0.0072 -0.0132 -0.6399 -0.1041 0.0063 0.0004 0.1944 0.0283 0.0812 0.0034 0.1952 0.0635 -0.0362 -0.4223 0.1879 0.1571 -0.0857 0.0203 -0.0367 -0.1701 0.1017 -0.1202 0.0621 66. (0.00036) RY*( 3) C 1 s( 7.10%)p 7.15( 50.78%)d 5.93( 42.12%) 0.0000 0.0046 -0.1684 0.2052 -0.0225 -0.0142 -0.4570 0.1182 -0.1340 0.0077 -0.1525 0.1147 -0.1680 0.0164 -0.4476 -0.0177 0.0351 0.1463 -0.0334 0.0265 0.1923 -0.1910 0.0050 0.4699 -0.1399 0.1881 -0.2206 67. (0.00028) RY*( 4) C 1 s( 0.96%)p27.42( 26.38%)d75.54( 72.66%) 0.0000 0.0039 0.0867 0.0404 -0.0215 -0.0160 -0.2581 0.0228 -0.1603 0.0136 0.1668 0.1324 -0.0106 -0.0188 0.3072 -0.1536 0.0819 0.5196 -0.2485 -0.2140 -0.1222 0.2971 -0.1333 0.2218 -0.1040 -0.3522 0.2098 68. (0.00021) RY*( 5) C 1 s( 9.33%)p 3.40( 31.72%)d 6.32( 58.95%) -0.0000 0.0027 -0.0972 0.2894 -0.0114 -0.0019 0.0840 0.2008 -0.0027 -0.0064 0.0359 0.0646 -0.0094 -0.0004 0.2154 -0.3796 0.2716 -0.2243 0.0229 -0.5792 0.0585 0.1012 0.2102 -0.0742 -0.1257 0.3325 -0.1160 69. (0.00010) RY*( 6) C 1 s( 33.28%)p 1.62( 53.79%)d 0.39( 12.92%) 0.0000 -0.0070 0.2746 0.5063 -0.0322 0.0133 0.3903 -0.0602 -0.3977 -0.0040 -0.0925 0.3723 -0.0113 -0.0019 -0.2351 -0.1293 0.0660 0.0331 0.0512 0.1727 0.0784 -0.0086 -0.2025 -0.1615 -0.0085 -0.1043 0.1069 70. (0.00007) RY*( 7) C 1 s( 1.60%)p38.59( 61.79%)d22.86( 36.60%) 71. (0.00004) RY*( 8) C 1 s( 17.86%)p 1.99( 35.60%)d 2.61( 46.55%) 72. (0.00002) RY*( 9) C 1 s( 9.69%)p 4.21( 40.79%)d 5.11( 49.52%) 73. (0.00001) RY*(10) C 1 s( 42.66%)p 1.19( 50.89%)d 0.15( 6.45%) 74. (0.00000) RY*(11) C 1 s( 16.31%)p 4.80( 78.25%)d 0.33( 5.44%) 75. (0.00000) RY*(12) C 1 s( 1.91%)p44.41( 85.03%)d 6.82( 13.05%) 76. (0.00000) RY*(13) C 1 s( 98.96%)p 0.01( 0.86%)d 0.00( 0.18%) 77. (0.00000) RY*(14) C 1 s( 0.30%)p 6.72( 2.00%)d99.99( 97.70%) 78. (0.00000) RY*(15) C 1 s( 1.88%)p21.24( 39.87%)d31.04( 58.26%) 79. (0.00000) RY*(16) C 1 s( 1.83%)p 9.33( 17.09%)d44.25( 81.08%) 80. (0.00000) RY*(17) C 1 s( 4.84%)p 4.22( 20.40%)d15.45( 74.76%) 81. (0.00000) RY*(18) C 1 s( 0.36%)p 7.31( 2.59%)d99.99( 97.05%) 82. (0.00001) RY*(19) C 1 s( 26.35%)p 2.30( 60.68%)d 0.49( 12.97%) 83. (0.00000) RY*(20) C 1 s( 0.56%)p 8.13( 4.52%)d99.99( 94.92%) 84. (0.00000) RY*(21) C 1 s( 0.45%)p99.99( 93.02%)d14.37( 6.53%) 85. (0.00000) RY*(22) C 1 s( 0.08%)p32.89( 2.61%)d99.99( 97.31%) 86. (0.01673) RY*( 1) C 2 s( 17.18%)p 4.82( 82.75%)d 0.00( 0.07%) -0.0000 0.0438 0.4119 0.0033 -0.0152 0.0140 0.3715 -0.0050 -0.0053 -0.0600 -0.7902 0.0154 0.0153 0.0214 0.2454 0.0006 -0.0076 -0.0027 -0.0149 0.0061 0.0036 -0.0031 -0.0080 -0.0124 -0.0099 0.0005 -0.0078 87. (0.00432) RY*( 2) C 2 s( 2.62%)p29.00( 75.87%)d 8.22( 21.51%) 0.0000 0.0108 -0.0957 0.1295 0.0109 -0.0061 -0.7417 -0.1009 -0.0044 -0.0028 -0.3184 -0.1285 -0.0380 0.0068 0.2536 0.1211 0.0023 0.3407 -0.0249 -0.0631 0.0361 -0.1219 0.0508 -0.2653 0.0189 0.0632 0.0310 88. (0.00184) RY*( 3) C 2 s( 2.09%)p19.11( 39.84%)d27.85( 58.07%) -0.0000 0.0073 0.1264 -0.0674 -0.0169 0.0253 -0.4963 0.2860 -0.0763 0.0074 -0.1801 0.1447 0.0209 0.0033 -0.0303 -0.0928 -0.0216 -0.4728 0.0071 -0.0032 -0.0432 0.3373 -0.0559 0.4352 0.0067 -0.2020 -0.0902 89. (0.00146) RY*( 4) C 2 s( 0.33%)p99.99( 56.38%)d99.99( 43.29%) -0.0000 0.0013 0.0524 -0.0235 -0.0013 -0.0056 -0.0305 -0.0326 0.0449 -0.0160 0.2200 0.0234 0.0985 -0.0406 0.6671 -0.1796 0.1478 -0.1132 -0.0269 0.2867 0.0607 -0.3745 -0.1095 0.3478 0.0776 0.2257 0.0581 90. (0.00088) RY*( 5) C 2 s( 14.97%)p 2.69( 40.27%)d 2.99( 44.76%) 0.0000 -0.0027 0.3812 -0.0599 0.0278 0.0164 -0.0147 0.0834 -0.0690 -0.0377 0.1652 -0.5057 0.2371 0.0102 -0.0523 0.2090 -0.0579 0.3919 -0.0398 -0.2845 0.0040 0.0808 -0.0811 0.4349 -0.0217 0.0744 -0.0571 91. (0.00040) RY*( 6) C 2 s( 15.42%)p 0.50( 7.69%)d 4.99( 76.90%) 0.0000 -0.0034 0.3802 0.0779 0.0599 0.0008 -0.0956 -0.0661 -0.0208 -0.0045 0.1627 0.1618 0.0021 0.0036 0.0176 -0.0097 -0.0991 -0.3589 -0.0800 -0.4962 -0.1118 -0.0316 0.0482 -0.2470 -0.0207 0.4951 0.2553 92. (0.00025) RY*( 7) C 2 s( 7.57%)p 9.65( 73.03%)d 2.56( 19.40%) -0.0000 -0.0012 -0.0747 0.2617 -0.0404 0.0035 0.0071 -0.7309 0.3825 -0.0007 -0.0194 0.0122 0.0470 0.0024 0.0562 0.1353 -0.1597 -0.1256 0.0008 -0.0854 0.0016 0.1962 0.1393 0.3002 0.0306 -0.1398 0.0494 93. (0.00023) RY*( 8) C 2 s( 36.27%)p 0.52( 18.92%)d 1.24( 44.81%) 0.0000 -0.0095 0.5457 -0.2480 0.0574 0.0027 -0.1070 -0.0846 0.1689 -0.0052 0.2757 -0.0500 -0.0581 0.0015 0.1295 0.2004 0.0567 -0.0335 0.0170 0.4182 0.0556 0.2394 0.1426 -0.3504 -0.0521 -0.2546 0.0268 94. (0.00010) RY*( 9) C 2 s( 18.35%)p 2.62( 48.04%)d 1.83( 33.61%) 95. (0.00005) RY*(10) C 2 s( 31.04%)p 1.14( 35.33%)d 1.08( 33.63%) 96. (0.00003) RY*(11) C 2 s( 3.18%)p16.30( 51.90%)d14.10( 44.92%) 97. (0.00001) RY*(12) C 2 s( 6.57%)p12.20( 80.11%)d 2.03( 13.32%) 98. (0.00001) RY*(13) C 2 s( 46.57%)p 0.16( 7.24%)d 0.99( 46.19%) 99. (0.00000) RY*(14) C 2 s( 0.41%)p 9.23( 3.79%)d99.99( 95.80%) 100. (0.00000) RY*(15) C 2 s( 88.76%)p 0.01( 0.53%)d 0.12( 10.71%) 101. (0.00000) RY*(16) C 2 s( 1.70%)p 3.19( 5.41%)d54.69( 92.89%) 102. (0.00000) RY*(17) C 2 s( 2.66%)p33.07( 87.86%)d 3.57( 9.48%) 103. (0.00000) RY*(18) C 2 s( 0.77%)p 6.44( 4.97%)d99.99( 94.26%) 104. (0.00001) RY*(19) C 2 s( 0.75%)p99.99( 91.27%)d10.71( 7.99%) 105. (0.00000) RY*(20) C 2 s( 0.29%)p 2.95( 0.86%)d99.99( 98.85%) 106. (0.00001) RY*(21) C 2 s( 2.13%)p40.35( 85.99%)d 5.57( 11.88%) 107. (0.00001) RY*(22) C 2 s( 0.33%)p 7.00( 2.34%)d99.99( 97.32%) 108. (0.00334) RY*( 1) C 3 s( 4.01%)p22.17( 88.84%)d 1.79( 7.16%) 0.0000 -0.0042 0.1996 0.0059 -0.0130 -0.0009 0.0838 -0.0372 -0.0205 0.0105 -0.8660 0.0629 0.0120 0.0075 -0.3519 -0.0160 -0.0352 -0.0287 0.1773 0.0591 0.0032 -0.0271 -0.0128 0.0644 0.1119 -0.0943 0.0968 109. (0.00273) RY*( 2) C 3 s( 1.90%)p47.23( 89.61%)d 4.48( 8.49%) 0.0000 0.0021 0.1363 0.0145 -0.0136 0.0030 0.9329 -0.0326 -0.0414 0.0037 0.1108 -0.0207 0.0514 -0.0161 0.0599 0.0567 0.0249 -0.0855 0.0664 -0.1768 -0.0526 -0.0754 0.0894 -0.0699 0.1228 -0.0430 -0.0610 110. (0.00178) RY*( 3) C 3 s( 5.06%)p13.90( 70.35%)d 4.86( 24.58%) -0.0000 0.0078 0.2140 0.0673 -0.0154 -0.0006 0.0117 -0.1040 -0.0150 0.0018 0.3889 0.0524 -0.0070 0.0119 -0.7025 -0.2063 -0.0464 -0.1608 0.0408 0.3918 -0.0649 -0.0602 -0.0363 -0.2018 0.0760 0.0662 0.0691 111. (0.00078) RY*( 4) C 3 s( 70.85%)p 0.21( 14.73%)d 0.20( 14.43%) 0.0000 -0.0040 0.8381 0.0766 0.0152 -0.0124 -0.2020 0.1851 0.1879 0.0139 0.1011 -0.0588 -0.0282 -0.0144 0.1009 0.1034 0.0318 0.1937 0.0891 -0.2553 -0.0889 -0.0523 -0.0006 -0.1074 0.0450 -0.0423 -0.0876 112. (0.00047) RY*( 5) C 3 s( 6.31%)p 6.24( 39.34%)d 8.62( 54.35%) 0.0000 -0.0071 0.1400 0.2068 0.0252 -0.0033 0.1533 -0.3132 0.3555 0.0097 -0.0753 -0.0486 0.0392 0.0148 0.1797 -0.3100 -0.0848 0.3916 -0.4330 0.3813 0.0235 0.0661 0.0461 0.2234 0.0134 0.0114 -0.0071 113. (0.00045) RY*( 6) C 3 s( 0.44%)p77.05( 34.20%)d99.99( 65.36%) -0.0000 -0.0016 0.0642 -0.0161 0.0074 0.0019 -0.0199 0.1771 -0.0641 -0.0194 -0.1420 -0.2570 0.1527 0.0074 0.3965 -0.1970 0.0078 -0.2667 0.1087 0.4287 0.0754 0.2104 -0.0086 -0.5222 0.2173 0.0301 -0.1268 114. (0.00023) RY*( 7) C 3 s( 7.80%)p 4.96( 38.74%)d 6.85( 53.46%) 0.0000 -0.0036 0.1769 0.2101 -0.0510 -0.0242 -0.1109 -0.4855 -0.1676 -0.0100 0.0684 0.1938 0.0784 -0.0095 0.1823 -0.0436 0.1642 -0.4015 0.0976 0.0057 -0.0012 0.1433 0.1123 0.1250 -0.1614 -0.5374 0.0157 115. (0.00016) RY*( 8) C 3 s( 2.25%)p16.51( 37.11%)d26.97( 60.64%) 0.0000 0.0039 0.1174 0.0775 0.0517 -0.0102 0.0245 -0.2049 0.2937 -0.0133 0.0174 -0.1440 -0.0079 0.0123 0.0239 0.2762 -0.3793 -0.4124 0.1372 -0.0131 0.3667 0.1692 -0.2064 0.2232 -0.1008 0.3868 -0.0451 116. (0.00014) RY*( 9) C 3 s( 2.46%)p10.72( 26.38%)d28.93( 71.16%) 0.0000 -0.0038 0.0757 0.1373 0.0026 -0.0035 -0.0445 0.1338 -0.0129 0.0049 -0.0773 0.3486 -0.0183 0.0102 0.2584 -0.1312 -0.1782 -0.3832 -0.1403 0.0719 -0.3796 -0.4829 0.1479 0.0784 -0.0369 0.3263 0.1633 117. (0.00009) RY*(10) C 3 s( 31.15%)p 1.48( 46.25%)d 0.73( 22.60%) 118. (0.00006) RY*(11) C 3 s( 5.48%)p 6.80( 37.30%)d10.44( 57.22%) 119. (0.00007) RY*(12) C 3 s( 5.09%)p12.50( 63.54%)d 6.17( 31.37%) 120. (0.00004) RY*(13) C 3 s( 18.17%)p 2.75( 49.98%)d 1.75( 31.85%) 121. (0.00002) RY*(14) C 3 s( 16.16%)p 3.33( 53.81%)d 1.86( 30.03%) 122. (0.00003) RY*(15) C 3 s( 0.54%)p28.94( 15.73%)d99.99( 83.73%) 123. (0.00001) RY*(16) C 3 s( 5.61%)p 0.85( 4.76%)d15.98( 89.63%) 124. (0.00001) RY*(17) C 3 s( 12.89%)p 4.12( 53.08%)d 2.64( 34.03%) 125. (0.00000) RY*(18) C 3 s( 1.02%)p 3.01( 3.06%)d94.35( 95.92%) 126. (0.00000) RY*(19) C 3 s( 2.04%)p22.67( 46.30%)d25.29( 51.66%) 127. (0.00000) RY*(20) C 3 s( 93.54%)p 0.05( 4.76%)d 0.02( 1.70%) 128. (0.00000) RY*(21) C 3 s( 1.32%)p55.78( 73.85%)d18.75( 24.83%) 129. (0.00001) RY*(22) C 3 s( 5.86%)p 1.49( 8.72%)d14.57( 85.42%) 130. (0.00560) RY*( 1) C 4 s( 8.13%)p10.71( 87.05%)d 0.59( 4.83%) 0.0000 -0.0091 0.2845 0.0127 -0.0103 0.0080 -0.0094 0.0350 0.0130 -0.0151 0.9049 0.0073 -0.0085 0.0069 -0.2228 0.0005 -0.0098 -0.0002 0.1153 -0.0220 0.0067 0.0004 -0.0136 -0.0313 0.1823 -0.0030 -0.0072 131. (0.00398) RY*( 2) C 4 s( 0.62%)p99.99( 95.49%)d 6.26( 3.89%) -0.0000 0.0032 0.0787 -0.0017 -0.0016 0.0015 0.8336 -0.0370 0.0026 0.0059 -0.1101 0.0161 -0.0100 0.0090 -0.4959 -0.0087 -0.0092 0.0279 0.0095 -0.0398 -0.1155 0.0116 0.0129 0.0174 -0.1369 -0.0603 0.0116 132. (0.00190) RY*( 3) C 4 s( 0.23%)p99.99( 90.60%)d39.88( 9.17%) 0.0000 0.0032 0.0460 0.0005 -0.0133 -0.0135 -0.5209 0.0107 0.0462 -0.0062 -0.1929 0.0014 -0.0199 0.0060 -0.7688 -0.0507 -0.0293 0.0224 -0.1674 0.0111 -0.2232 0.0006 0.0190 -0.0469 0.0192 -0.0981 0.0266 133. (0.00064) RY*( 4) C 4 s( 67.59%)p 0.25( 16.79%)d 0.23( 15.61%) 0.0000 -0.0037 0.8218 -0.0221 -0.0118 0.0059 -0.0750 0.1445 0.1685 -0.0184 -0.2462 0.1503 0.0874 -0.0066 0.0758 0.0754 0.1016 -0.2190 0.2312 -0.0475 0.0667 0.0168 0.0046 0.1701 -0.1347 -0.0248 -0.0056 134. (0.00042) RY*( 5) C 4 s( 0.27%)p41.25( 10.97%)d99.99( 88.77%) -0.0000 0.0087 0.0396 0.0039 0.0316 -0.0076 0.0263 -0.0546 -0.0972 0.0025 -0.1680 0.2417 0.0434 0.0048 -0.0718 0.0253 -0.0463 -0.0271 0.3359 -0.1126 0.1231 -0.1528 0.1553 -0.7071 0.3564 0.2584 -0.0715 135. (0.00033) RY*( 6) C 4 s( 1.93%)p16.81( 32.49%)d33.93( 65.58%) 0.0000 -0.0095 0.1154 0.0668 -0.0382 0.0013 0.0438 0.1070 -0.1152 0.0065 -0.0604 -0.1713 -0.0043 -0.0102 -0.0247 0.3689 -0.3583 -0.1247 -0.2482 0.0992 0.2819 0.5669 -0.2647 -0.2199 0.1616 -0.1054 0.1110 136. (0.00025) RY*( 7) C 4 s( 14.01%)p 1.97( 27.64%)d 4.17( 58.36%) 0.0000 -0.0114 0.3708 0.0436 -0.0228 -0.0003 0.0365 -0.3157 -0.2549 -0.0170 -0.0642 0.0663 -0.0648 0.0049 0.2076 -0.2223 0.0692 0.4804 -0.3196 -0.0851 -0.2213 -0.0357 -0.1385 -0.1407 0.2313 -0.3041 0.0904 137. (0.00016) RY*( 8) C 4 s( 2.95%)p 7.38( 21.79%)d25.50( 75.26%) -0.0000 0.0186 0.1631 -0.0445 0.0242 -0.0071 -0.0430 -0.1347 -0.0912 -0.0088 0.0128 -0.3193 0.1928 -0.0040 -0.1281 -0.0755 0.1675 0.3248 -0.2360 -0.0978 0.4596 -0.0194 -0.0141 -0.0438 -0.2934 0.5098 -0.1487 138. (0.00014) RY*( 9) C 4 s( 5.46%)p 7.05( 38.51%)d10.26( 56.03%) 0.0000 -0.0052 0.0101 0.2152 -0.0904 -0.0115 -0.0182 0.4987 -0.2012 -0.0125 -0.0107 0.1648 -0.1937 -0.0033 -0.0401 0.1630 -0.0479 0.5067 0.1225 0.3374 0.2213 -0.1516 0.2230 0.0099 -0.1582 -0.1476 0.0781 139. (0.00008) RY*(10) C 4 s( 20.80%)p 2.26( 46.93%)d 1.55( 32.27%) 140. (0.00006) RY*(11) C 4 s( 9.47%)p 4.55( 43.12%)d 5.01( 47.42%) 141. (0.00003) RY*(12) C 4 s( 20.02%)p 1.80( 36.01%)d 2.20( 43.96%) 142. (0.00003) RY*(13) C 4 s( 2.61%)p17.07( 44.53%)d20.27( 52.86%) 143. (0.00003) RY*(14) C 4 s( 13.26%)p 0.58( 7.72%)d 5.96( 79.01%) 144. (0.00003) RY*(15) C 4 s( 5.91%)p 6.19( 36.59%)d 9.73( 57.50%) 145. (0.00002) RY*(16) C 4 s( 22.96%)p 1.99( 45.59%)d 1.37( 31.44%) 146. (0.00001) RY*(17) C 4 s( 9.03%)p 8.04( 72.66%)d 2.03( 18.31%) 147. (0.00001) RY*(18) C 4 s( 2.20%)p38.48( 84.59%)d 6.01( 13.21%) 148. (0.00000) RY*(19) C 4 s( 90.60%)p 0.09( 8.20%)d 0.01( 1.20%) 149. (0.00000) RY*(20) C 4 s( 0.33%)p12.72( 4.16%)d99.99( 95.52%) 150. (0.00001) RY*(21) C 4 s( 0.12%)p99.99( 45.74%)d99.99( 54.14%) 151. (0.00000) RY*(22) C 4 s( 1.55%)p 2.01( 3.11%)d61.60( 95.35%) 152. (0.00896) RY*( 1) C 5 s( 0.04%)p99.99( 97.32%)d67.81( 2.64%) -0.0000 0.0021 0.0124 0.0152 0.0002 -0.0041 0.1633 -0.0130 0.0096 0.0101 -0.5271 0.0379 -0.0064 -0.0170 0.8145 0.0551 -0.0077 0.0026 0.0287 -0.0369 -0.0318 0.0006 -0.0899 -0.0548 0.1046 -0.0014 -0.0343 153. (0.00450) RY*( 2) C 5 s( 0.02%)p99.99( 88.72%)d99.99( 11.25%) -0.0000 -0.0040 0.0093 0.0101 0.0060 -0.0040 0.8077 0.0765 0.0603 0.0046 -0.2506 0.1377 0.0064 0.0070 -0.3760 0.0459 -0.0011 0.0264 -0.0597 0.0627 0.0435 0.0945 -0.0654 -0.0914 0.2839 -0.0011 0.0168 154. (0.00394) RY*( 3) C 5 s( 0.75%)p99.99( 93.13%)d 8.17( 6.12%) -0.0000 -0.0201 0.0814 0.0114 0.0182 0.0057 0.4421 -0.0236 -0.0201 0.0059 0.7553 0.0009 -0.0167 -0.0001 0.4045 -0.0223 0.0015 0.0520 -0.1546 -0.0689 0.0448 0.0241 -0.1220 0.0588 -0.0894 -0.0107 -0.0282 155. (0.00126) RY*( 4) C 5 s( 0.08%)p99.99( 85.47%)d99.99( 14.45%) -0.0000 -0.0118 0.0149 -0.0091 0.0177 0.0007 0.1240 -0.3526 0.0223 -0.0026 0.0129 -0.8424 -0.0275 -0.0024 -0.0077 -0.0171 -0.0602 -0.2138 0.1198 0.1530 -0.0508 -0.0758 0.0296 -0.1712 0.1448 -0.0366 0.0150 156. (0.00100) RY*( 5) C 5 s( 8.65%)p 9.59( 82.94%)d 0.97( 8.41%) 0.0000 0.0074 0.2880 0.0587 0.0074 0.0109 -0.0375 0.6797 -0.0148 0.0012 0.0544 -0.2591 -0.0055 0.0010 0.0033 0.5379 -0.0794 -0.0293 0.1096 -0.0532 0.0151 -0.0160 -0.0022 -0.1267 0.0122 0.2029 -0.1026 157. (0.00075) RY*( 6) C 5 s( 57.82%)p 0.29( 16.51%)d 0.44( 25.67%) 0.0000 0.0032 0.7602 -0.0163 0.0047 0.0040 0.0061 -0.2612 -0.1230 0.0126 0.0154 0.2551 -0.0969 0.0028 -0.0133 -0.0669 -0.0462 -0.2827 0.2083 0.0250 -0.0125 -0.2043 0.1680 0.1139 0.1512 0.1625 -0.0200 158. (0.00050) RY*( 7) C 5 s( 0.68%)p14.27( 9.76%)d99.99( 89.55%) 0.0000 -0.0039 0.0603 0.0522 0.0216 0.0112 0.0277 0.1563 -0.0863 0.0104 0.0149 -0.0317 -0.0035 0.0135 0.0560 -0.2430 0.0339 0.4703 0.3589 0.6719 0.2205 -0.1516 -0.0746 0.0417 -0.0725 0.0715 0.0692 159. (0.00042) RY*( 8) C 5 s( 9.46%)p 4.19( 39.68%)d 5.37( 50.85%) -0.0000 -0.0161 0.2968 -0.0636 -0.0473 -0.0040 0.0088 0.4276 0.0598 -0.0037 -0.0767 -0.1540 0.0107 0.0071 0.0175 -0.4236 0.0291 -0.2002 -0.1647 0.0583 -0.1938 0.1537 -0.0339 0.1779 -0.0794 -0.5223 0.2546 160. (0.00040) RY*( 9) C 5 s( 11.60%)p 0.97( 11.30%)d 6.65( 77.10%) 0.0000 -0.0006 0.3256 -0.0994 -0.0107 0.0107 -0.2037 -0.0943 0.1806 -0.0015 0.0674 0.0239 -0.0597 -0.0014 -0.0158 -0.1440 0.0138 0.4126 -0.0929 -0.1394 -0.0240 0.2775 -0.2021 -0.6243 0.2479 -0.0555 -0.0028 161. (0.00034) RY*(10) C 5 s( 2.66%)p 3.01( 8.01%)d33.55( 89.33%) -0.0000 0.0078 0.1624 -0.0029 0.0139 -0.0096 -0.1311 -0.1134 0.0669 0.0034 -0.0676 -0.1240 0.1067 0.0086 0.0121 0.1017 0.0595 0.0233 -0.5001 0.3116 0.1277 0.4643 -0.0983 0.3961 0.1383 0.3572 -0.0196 162. (0.00026) RY*(11) C 5 s( 7.32%)p 5.02( 36.76%)d 7.64( 55.92%) 0.0000 -0.0094 0.2398 -0.1071 -0.0641 0.0071 0.0653 -0.2993 -0.0687 0.0068 -0.1075 -0.0742 0.1197 -0.0125 -0.0893 0.4789 -0.0075 0.4037 0.0917 -0.1097 -0.1035 0.0079 -0.1845 0.2752 -0.2942 -0.3895 0.1304 163. (0.00023) RY*(12) C 5 s( 3.06%)p 9.25( 28.29%)d22.44( 68.65%) 0.0000 0.0159 0.1380 -0.0866 0.0616 0.0050 0.1217 0.0798 0.1320 0.0014 -0.1631 -0.2567 0.1139 -0.0003 -0.0611 -0.3670 0.0184 0.3678 -0.1786 -0.4074 -0.0265 -0.3158 0.1368 0.1848 -0.2094 0.3320 -0.2146 164. (0.00014) RY*(13) C 5 s( 1.57%)p31.27( 48.96%)d31.61( 49.48%) 0.0000 0.0022 0.0998 -0.0081 -0.0750 -0.0003 0.0460 -0.0685 0.4332 -0.0089 -0.0133 0.1222 0.4846 -0.0000 0.0239 0.1265 0.1688 -0.1818 -0.2118 0.3063 -0.0748 -0.2330 0.1122 -0.3362 -0.3671 0.0277 0.0441 165. (0.00009) RY*(14) C 5 s( 5.52%)p 5.16( 28.48%)d11.96( 66.00%) 166. (0.00005) RY*(15) C 5 s( 25.15%)p 0.44( 10.99%)d 2.54( 63.85%) 167. (0.00003) RY*(16) C 5 s( 0.65%)p12.99( 8.47%)d99.99( 90.88%) 168. (0.00003) RY*(17) C 5 s( 1.68%)p44.95( 75.51%)d13.57( 22.81%) 169. (0.00002) RY*(18) C 5 s( 57.77%)p 0.15( 8.58%)d 0.58( 33.65%) 170. (0.00001) RY*(19) C 5 s( 97.25%)p 0.01( 0.68%)d 0.02( 2.07%) 171. (0.00001) RY*(20) C 5 s( 0.99%)p90.49( 89.17%)d 9.99( 9.85%) 172. (0.00001) RY*(21) C 5 s( 0.10%)p99.99( 29.12%)d99.99( 70.78%) 173. (0.00001) RY*(22) C 5 s( 7.30%)p 0.31( 2.25%)d12.39( 90.45%) 174. (0.00737) RY*( 1) C 6 s( 1.71%)p53.84( 91.80%)d 3.81( 6.49%) 0.0000 -0.0047 0.1303 -0.0075 0.0019 0.0220 -0.9180 -0.0403 -0.0581 -0.0064 0.2355 0.0764 0.0077 0.0047 -0.0783 -0.0467 0.0052 0.0415 -0.1430 -0.0383 0.0409 -0.0714 0.0944 0.0277 0.1431 -0.0652 0.0088 175. (0.00540) RY*( 2) C 6 s( 0.01%)p 1.00( 96.39%)d 0.04( 3.61%) 0.0000 -0.0017 -0.0024 0.0080 0.0000 0.0057 0.2252 -0.0196 0.0094 0.0050 0.9443 -0.0324 -0.0386 -0.0088 0.1196 0.0620 0.0097 -0.0702 0.1263 0.0226 0.0242 -0.0250 0.0229 -0.0203 0.1110 -0.0147 0.0028 176. (0.00148) RY*( 3) C 6 s( 8.83%)p 6.28( 55.46%)d 4.05( 35.71%) -0.0000 0.0004 0.2950 -0.0257 -0.0236 -0.0045 -0.0019 -0.7305 0.0818 0.0035 -0.0139 0.0717 -0.0019 0.0051 -0.0945 -0.0022 0.0041 -0.2769 0.2093 0.0456 -0.1282 0.0277 -0.1388 0.3400 -0.1963 -0.0907 0.1890 177. (0.00132) RY*( 4) C 6 s( 0.41%)p99.99( 90.90%)d21.02( 8.68%) -0.0000 -0.0025 0.0573 -0.0287 -0.0049 0.0018 0.1203 0.0576 -0.0679 0.0109 0.0897 -0.1242 -0.1032 -0.0071 -0.8990 0.1853 0.0990 0.1648 -0.0545 -0.1364 -0.1501 -0.0078 0.0989 0.0447 0.0016 -0.0507 -0.0337 178. (0.00080) RY*( 5) C 6 s( 10.99%)p 7.29( 80.07%)d 0.81( 8.94%) 0.0000 -0.0030 0.3303 0.0188 0.0214 -0.0014 0.1041 0.3118 0.0764 0.0016 -0.0259 0.8135 0.0303 0.0061 -0.0568 0.1351 -0.0441 -0.1948 0.0435 -0.0839 -0.0865 -0.0838 0.0153 0.0199 0.1425 -0.0154 0.0827 179. (0.00070) RY*( 6) C 6 s( 0.89%)p19.62( 17.37%)d92.31( 81.74%) 0.0000 -0.0113 0.0933 0.0052 0.0013 -0.0031 -0.0340 0.1235 0.0654 -0.0044 -0.1096 -0.3263 0.1484 0.0076 0.0136 -0.0758 -0.0808 -0.4527 0.3922 -0.3976 -0.1520 -0.0521 0.2475 -0.1993 0.2508 -0.3318 -0.0268 180. (0.00060) RY*( 7) C 6 s( 14.97%)p 3.67( 55.01%)d 2.01( 30.02%) -0.0000 -0.0024 0.3837 -0.0416 -0.0271 -0.0051 0.1512 0.0674 -0.0558 0.0045 0.0753 0.0076 -0.0859 0.0054 0.0485 -0.6978 0.1307 0.1988 -0.2308 -0.3498 0.0760 0.1416 0.0371 0.0841 -0.1591 -0.1594 -0.0106 181. (0.00048) RY*( 8) C 6 s( 0.31%)p19.44( 6.10%)d99.99( 93.59%) 0.0000 -0.0078 0.0471 -0.0291 0.0021 0.0020 -0.0562 0.2047 0.0662 -0.0030 0.0213 0.0475 -0.0131 -0.0094 -0.0030 0.0922 0.0084 -0.0342 0.1603 0.4046 0.1572 0.2712 0.3219 0.1524 -0.4296 -0.4896 -0.3097 182. (0.00044) RY*( 9) C 6 s( 54.01%)p 0.22( 12.00%)d 0.63( 33.99%) -0.0000 0.0029 0.7321 0.0602 0.0231 -0.0077 0.0860 -0.0510 -0.0279 0.0025 -0.0736 -0.2567 0.0663 -0.0041 0.0567 0.1680 -0.0450 0.1932 -0.0240 0.3656 0.1036 -0.0389 0.0251 -0.2901 0.2503 0.0703 -0.0610 183. (0.00030) RY*(10) C 6 s( 5.50%)p 8.17( 44.99%)d 8.99( 49.50%) 0.0000 0.0002 0.2202 0.0680 0.0442 0.0062 -0.1023 0.4631 0.1691 0.0003 0.0198 -0.3379 -0.2065 0.0021 0.0656 0.1763 0.0614 -0.2739 -0.0789 -0.0422 -0.0492 0.2038 -0.3258 0.4310 -0.0887 0.1988 0.1697 184. (0.00022) RY*(11) C 6 s( 1.19%)p28.38( 33.87%)d54.42( 64.94%) -0.0000 0.0061 0.0869 0.0609 0.0250 -0.0067 -0.0140 -0.1367 0.0330 -0.0125 -0.0124 0.0310 0.0828 0.0093 0.2904 0.4731 0.0476 0.4420 0.0570 -0.4998 -0.1748 0.2892 0.1628 0.1668 -0.0160 0.0071 -0.1792 185. (0.00018) RY*(12) C 6 s( 2.29%)p 8.31( 19.01%)d34.40( 78.70%) -0.0000 0.0227 -0.0148 -0.0651 0.1338 0.0037 -0.0890 -0.0209 0.1693 -0.0039 0.0367 0.0870 0.1537 -0.0011 -0.1661 -0.2960 -0.0732 -0.0485 0.2935 0.1044 -0.1329 0.5441 0.0036 -0.0857 0.1079 0.5038 -0.3180 186. (0.00013) RY*(13) C 6 s( 1.15%)p25.48( 29.41%)d60.16( 69.44%) 0.0000 -0.0083 -0.0555 0.0730 -0.0553 -0.0012 0.0477 0.1379 0.1802 -0.0106 0.0088 -0.0735 0.4138 0.0023 0.0203 -0.2172 -0.1262 0.3047 0.0479 0.2583 -0.3976 -0.2385 0.0969 0.4860 0.2375 -0.0925 0.0838 187. (0.00009) RY*(14) C 6 s( 1.99%)p 4.91( 9.77%)d44.31( 88.24%) 188. (0.00006) RY*(15) C 6 s( 7.06%)p11.86( 83.72%)d 1.31( 9.22%) 189. (0.00003) RY*(16) C 6 s( 0.55%)p92.77( 51.23%)d87.34( 48.22%) 190. (0.00003) RY*(17) C 6 s( 77.04%)p 0.08( 6.16%)d 0.22( 16.80%) 191. (0.00001) RY*(18) C 6 s( 8.15%)p 0.68( 5.52%)d10.60( 86.34%) 192. (0.00000) RY*(19) C 6 s( 95.21%)p 0.01( 1.15%)d 0.04( 3.64%) 193. (0.00001) RY*(20) C 6 s( 4.31%)p 2.53( 10.89%)d19.70( 84.81%) 194. (0.00000) RY*(21) C 6 s( 0.67%)p99.99( 96.02%)d 4.97( 3.31%) 195. (0.00001) RY*(22) C 6 s( 2.85%)p 1.16( 3.29%)d32.92( 93.86%) 196. (0.00600) RY*( 1) C 7 s( 0.05%)p99.99( 91.67%)d99.99( 8.28%) -0.0000 0.0196 0.0021 -0.0038 -0.0108 0.0233 -0.7327 -0.0219 -0.0116 0.0150 -0.5348 0.0471 -0.0279 -0.0056 0.2986 -0.0186 0.0046 -0.0627 0.2457 0.0276 -0.1206 -0.0171 0.0051 -0.0110 0.0479 -0.0186 0.0098 197. (0.00205) RY*( 2) C 7 s( 0.10%)p99.99( 96.13%)d38.44( 3.77%) -0.0000 -0.0127 0.0254 -0.0072 0.0111 -0.0237 -0.6472 0.0409 0.1225 0.0214 0.6406 -0.0751 -0.0832 -0.0077 -0.3090 0.0742 0.0287 0.1194 -0.0567 -0.0407 0.0492 0.0427 -0.0697 -0.0126 -0.0688 0.0650 -0.0179 198. (0.00105) RY*( 3) C 7 s( 1.90%)p42.77( 81.28%)d 8.85( 16.82%) 0.0000 -0.0012 0.1369 -0.0057 -0.0153 -0.0019 -0.0407 -0.0561 -0.0216 0.0036 -0.3647 -0.1383 -0.0161 0.0106 -0.7346 -0.3386 -0.0280 0.0668 -0.0964 0.0715 -0.1486 0.2118 0.0334 -0.0755 -0.0427 -0.2711 0.0144 199. (0.00073) RY*( 4) C 7 s( 55.79%)p 0.10( 5.64%)d 0.69( 38.58%) 0.0000 -0.0071 0.7451 0.0401 -0.0316 -0.0126 -0.0359 0.0443 0.0751 -0.0027 -0.1040 0.0033 0.0806 0.0028 0.1580 0.0329 -0.0627 0.3793 -0.2889 -0.2573 0.1854 -0.1192 0.0873 0.1612 -0.0718 -0.0482 0.0512 200. (0.00055) RY*( 5) C 7 s( 0.05%)p99.99( 42.66%)d99.99( 57.29%) -0.0000 -0.0031 0.0015 0.0165 -0.0137 0.0007 0.0032 0.0381 -0.0583 -0.0069 -0.2029 0.1208 -0.0503 -0.0072 -0.3369 0.4873 -0.1111 0.1354 0.1019 0.4473 0.3071 -0.2935 -0.2064 0.2314 0.0995 0.1492 0.1881 201. (0.00041) RY*( 6) C 7 s( 19.94%)p 1.12( 22.24%)d 2.90( 57.82%) 0.0000 -0.0075 0.4454 0.0221 -0.0222 -0.0204 0.0652 -0.1310 0.2707 -0.0031 0.1360 0.1342 -0.2757 0.0042 -0.0937 -0.0442 0.0636 -0.3887 0.2657 0.1256 -0.1093 -0.2021 0.2425 -0.1319 0.4556 0.0258 -0.0595 202. (0.00033) RY*( 7) C 7 s( 8.11%)p 1.82( 14.73%)d 9.51( 77.16%) 0.0000 -0.0097 0.2611 0.1119 0.0187 -0.0175 -0.0057 0.0825 -0.2109 0.0021 0.1065 -0.1807 0.1819 0.0054 -0.0313 0.0675 -0.1140 -0.5782 0.2510 -0.0164 -0.0109 0.0338 -0.0761 0.4038 -0.4111 -0.1779 0.0567 203. (0.00017) RY*( 8) C 7 s( 8.22%)p 4.19( 34.46%)d 6.98( 57.32%) -0.0000 -0.0185 -0.1522 0.2301 -0.0757 0.0067 -0.0318 0.2340 -0.0746 -0.0124 -0.0723 -0.3563 -0.2608 0.0074 -0.0161 0.1956 0.2104 -0.1213 -0.2034 -0.1323 0.0711 -0.4888 0.2111 -0.2837 -0.1052 -0.3291 0.1056 204. (0.00008) RY*( 9) C 7 s( 6.05%)p 4.47( 27.03%)d11.06( 66.92%) 205. (0.00007) RY*(10) C 7 s( 11.65%)p 2.37( 27.55%)d 5.22( 60.80%) 206. (0.00005) RY*(11) C 7 s( 4.67%)p 8.07( 37.68%)d12.35( 57.65%) 207. (0.00003) RY*(12) C 7 s( 69.86%)p 0.30( 21.20%)d 0.13( 8.94%) 208. (0.00003) RY*(13) C 7 s( 1.86%)p33.67( 62.57%)d19.15( 35.57%) 209. (0.00001) RY*(14) C 7 s( 0.30%)p99.99( 36.62%)d99.99( 63.08%) 210. (0.00002) RY*(15) C 7 s( 2.35%)p24.26( 57.10%)d17.22( 40.54%) 211. (0.00001) RY*(16) C 7 s( 6.70%)p 4.47( 29.98%)d 9.45( 63.32%) 212. (0.00001) RY*(17) C 7 s( 7.20%)p10.41( 74.97%)d 2.48( 17.83%) 213. (0.00000) RY*(18) C 7 s( 1.86%)p 8.67( 16.12%)d44.12( 82.02%) 214. (0.00001) RY*(19) C 7 s( 0.79%)p19.56( 15.48%)d99.99( 83.73%) 215. (0.00001) RY*(20) C 7 s( 1.35%)p70.44( 95.38%)d 2.41( 3.27%) 216. (0.00000) RY*(21) C 7 s( 90.86%)p 0.08( 7.24%)d 0.02( 1.90%) 217. (0.00000) RY*(22) C 7 s( 0.48%)p 5.05( 2.41%)d99.99( 97.11%) 218. (0.00646) RY*( 1) C 8 s( 0.30%)p99.99( 89.84%)d33.07( 9.86%) 0.0000 -0.0224 0.0444 -0.0201 0.0100 0.0097 -0.1755 -0.0411 -0.0330 -0.0285 0.8382 0.0593 0.0300 0.0132 -0.3951 -0.0222 -0.0131 -0.0151 0.0924 0.0280 -0.0752 -0.0089 0.0915 -0.0842 0.2516 0.0440 -0.0512 219. (0.00216) RY*( 2) C 8 s( 0.29%)p99.99( 99.60%)d 0.38( 0.11%) -0.0000 0.0009 -0.0126 0.0496 0.0170 0.0453 0.9363 0.1640 -0.2057 0.0088 0.1253 0.0392 -0.0313 -0.0078 -0.1638 -0.0430 0.0326 0.0221 -0.0095 -0.0052 0.0059 -0.0132 -0.0036 -0.0002 -0.0145 -0.0074 0.0001 220. (0.00112) RY*( 3) C 8 s( 0.12%)p99.99( 82.28%)d99.99( 17.60%) -0.0000 -0.0008 0.0339 0.0066 0.0042 -0.0003 0.0725 -0.0413 -0.0011 -0.0041 0.3498 -0.1500 0.0209 -0.0119 0.7258 -0.3747 0.0567 0.0489 0.0152 0.1729 0.0297 -0.2395 0.1085 0.1460 -0.0521 0.1961 -0.1048 221. (0.00070) RY*( 4) C 8 s( 51.47%)p 0.11( 5.67%)d 0.83( 42.86%) -0.0000 0.0067 0.7112 -0.0926 0.0166 0.0016 -0.0094 -0.1455 -0.0489 0.0100 0.1023 0.0154 -0.1236 -0.0049 -0.0518 0.0300 0.0582 0.2257 -0.2366 -0.1497 0.1086 0.2400 -0.1510 0.3861 -0.2392 0.0195 -0.0206 222. (0.00049) RY*( 5) C 8 s( 1.45%)p23.98( 34.86%)d43.81( 63.68%) -0.0000 -0.0028 -0.0507 0.1088 0.0104 0.0033 0.0149 -0.4644 -0.3294 0.0011 -0.0740 -0.0650 -0.0587 -0.0032 0.0454 0.0751 0.0577 0.1698 -0.5405 -0.1657 0.1666 -0.1608 0.2077 -0.2404 0.3634 0.0094 -0.0410 223. (0.00040) RY*( 6) C 8 s( 0.16%)p51.62( 8.34%)d99.99( 91.50%) -0.0000 0.0010 -0.0214 0.0326 -0.0097 -0.0002 0.0268 0.0496 0.0534 -0.0037 0.0981 0.0571 0.0388 -0.0070 0.1700 0.1575 0.0961 -0.3464 -0.1764 -0.6322 -0.5249 -0.0716 -0.0738 0.0390 -0.0369 0.2371 0.1379 224. (0.00012) RY*( 7) C 8 s( 21.18%)p 0.36( 7.60%)d 3.36( 71.22%) -0.0000 0.0204 0.4483 -0.0987 -0.0257 -0.0030 0.0778 -0.0137 0.1389 0.0285 -0.1182 -0.0475 -0.1671 -0.0139 0.0462 0.0112 0.0549 -0.2386 0.0751 0.2178 -0.0624 0.1138 -0.0827 -0.6169 0.1366 0.4009 -0.1361 225. (0.00010) RY*( 8) C 8 s( 24.63%)p 0.81( 19.84%)d 2.25( 55.52%) 0.0000 -0.0177 0.3685 0.2957 -0.1512 0.0006 0.0262 -0.1427 0.0784 -0.0014 -0.1606 0.2461 -0.2096 0.0006 -0.0222 -0.1829 0.0839 -0.0462 0.3421 -0.0472 -0.2100 -0.3456 0.2575 0.0911 0.2485 -0.3411 0.1327 226. (0.00006) RY*( 9) C 8 s( 6.53%)p11.74( 76.65%)d 2.58( 16.83%) 227. (0.00005) RY*(10) C 8 s( 34.18%)p 0.36( 12.35%)d 1.56( 53.48%) 228. (0.00002) RY*(11) C 8 s( 1.22%)p41.92( 51.31%)d38.77( 47.46%) 229. (0.00002) RY*(12) C 8 s( 17.55%)p 3.76( 65.93%)d 0.94( 16.52%) 230. (0.00001) RY*(13) C 8 s( 47.45%)p 0.22( 10.64%)d 0.88( 41.90%) 231. (0.00002) RY*(14) C 8 s( 3.03%)p15.87( 48.06%)d16.15( 48.91%) 232. (0.00001) RY*(15) C 8 s( 2.02%)p32.69( 65.90%)d15.91( 32.08%) 233. (0.00001) RY*(16) C 8 s( 2.74%)p 2.95( 8.07%)d32.60( 89.19%) 234. (0.00000) RY*(17) C 8 s( 1.99%)p16.55( 32.96%)d32.67( 65.05%) 235. (0.00000) RY*(18) C 8 s( 0.46%)p17.59( 8.17%)d99.99( 91.37%) 236. (0.00000) RY*(19) C 8 s( 1.59%)p61.03( 96.95%)d 0.92( 1.47%) 237. (0.00000) RY*(20) C 8 s( 78.99%)p 0.23( 17.97%)d 0.04( 3.04%) 238. (0.00000) RY*(21) C 8 s( 1.45%)p33.72( 48.90%)d34.24( 49.65%) 239. (0.00000) RY*(22) C 8 s( 1.34%)p 6.19( 8.27%)d67.64( 90.39%) 240. (0.00634) RY*( 1) C 9 s( 0.93%)p96.47( 89.41%)d10.43( 9.67%) 0.0000 -0.0214 0.0696 -0.0630 0.0004 0.0299 -0.8938 -0.1108 -0.0373 -0.0094 0.2757 0.0281 0.0142 0.0018 -0.0585 0.0002 -0.0043 -0.0419 0.1562 0.0193 -0.0536 0.0594 -0.1131 0.0528 -0.2162 0.0192 0.0324 241. (0.00216) RY*( 2) C 9 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0001 0.0027 0.0019 0.0016 -0.0146 -0.2798 -0.0367 0.0694 -0.0423 -0.8206 -0.1204 0.2000 0.0209 0.4112 0.0500 -0.0983 0.0395 -0.0295 -0.0180 0.0134 0.0079 -0.0066 0.0258 -0.0163 -0.0010 0.0004 242. (0.00135) RY*( 3) C 9 s( 0.31%)p99.99( 84.68%)d48.92( 15.02%) -0.0000 0.0009 0.0540 0.0065 0.0107 0.0006 -0.0712 0.0330 -0.0038 0.0072 -0.3601 0.1311 -0.0425 0.0153 -0.7604 0.3271 -0.0803 -0.1144 0.0391 -0.3081 0.1217 0.0949 -0.0133 -0.1142 0.0488 -0.0313 -0.0163 243. (0.00070) RY*( 4) C 9 s( 47.28%)p 0.07( 3.54%)d 1.04( 49.18%) -0.0000 0.0077 0.6846 -0.0578 0.0263 -0.0101 -0.1015 -0.0331 0.1243 0.0032 0.0727 0.0053 -0.0196 -0.0016 0.0497 -0.0165 0.0037 0.3190 -0.2484 -0.0596 0.0577 -0.1131 0.0589 -0.4058 0.3004 0.1714 -0.1445 244. (0.00058) RY*( 5) C 9 s( 0.05%)p99.99( 44.65%)d99.99( 55.30%) -0.0000 0.0000 0.0211 -0.0022 -0.0022 0.0008 -0.0077 -0.1811 -0.0940 0.0026 -0.0233 -0.4895 -0.2790 -0.0017 0.0438 0.2561 0.1390 -0.2372 0.4815 0.1344 -0.2465 -0.0552 0.1287 -0.2039 0.3515 0.0041 -0.0373 245. (0.00038) RY*( 6) C 9 s( 1.35%)p 0.39( 0.53%)d72.57( 98.12%) 0.0000 -0.0008 0.0299 0.1080 0.0309 0.0002 0.0029 -0.0305 -0.0014 0.0039 -0.0056 0.0317 -0.0103 0.0076 -0.0036 0.0561 -0.0008 -0.1555 -0.0954 -0.1752 -0.1627 -0.4504 -0.3992 0.2524 0.2194 0.4787 0.4330 246. (0.00013) RY*( 7) C 9 s( 38.30%)p 0.46( 17.76%)d 1.15( 43.94%) -0.0000 0.0062 0.6058 0.0773 -0.0998 -0.0250 0.2108 -0.1915 0.2771 0.0074 -0.0747 0.0651 -0.0818 -0.0019 0.0028 -0.0480 0.0145 -0.2711 0.2145 0.1164 -0.0694 0.2841 -0.1374 0.3552 -0.2729 -0.0230 0.0270 247. (0.00011) RY*( 8) C 9 s( 23.05%)p 0.76( 17.60%)d 2.57( 59.35%) 0.0000 -0.0234 -0.0164 0.4747 -0.0657 0.0192 0.0301 -0.3630 0.1760 -0.0065 -0.0097 0.0942 -0.0280 0.0012 -0.0136 -0.0444 -0.0042 0.1667 0.1559 -0.1181 -0.0058 -0.4840 0.0440 -0.2356 -0.2615 -0.3853 0.1373 248. (0.00004) RY*( 9) C 9 s( 0.03%)p99.99( 55.82%)d99.99( 44.15%) 249. (0.00001) RY*(10) C 9 s( 1.14%)p65.38( 74.73%)d21.11( 24.13%) 250. (0.00001) RY*(11) C 9 s( 14.22%)p 4.85( 68.96%)d 1.18( 16.82%) 251. (0.00002) RY*(12) C 9 s( 28.71%)p 1.32( 37.92%)d 1.16( 33.36%) 252. (0.00002) RY*(13) C 9 s( 5.55%)p 0.92( 5.10%)d16.09( 89.35%) 253. (0.00001) RY*(14) C 9 s( 14.74%)p 3.29( 48.51%)d 2.49( 36.75%) 254. (0.00000) RY*(15) C 9 s( 0.11%)p99.99( 18.81%)d99.99( 81.08%) 255. (0.00000) RY*(16) C 9 s( 2.59%)p 1.93( 5.01%)d35.67( 92.40%) 256. (0.00000) RY*(17) C 9 s( 89.96%)p 0.09( 7.69%)d 0.03( 2.35%) 257. (0.00000) RY*(18) C 9 s( 1.03%)p 1.88( 1.94%)d94.04( 97.03%) 258. (0.00001) RY*(19) C 9 s( 9.07%)p 5.10( 46.26%)d 4.92( 44.67%) 259. (0.00000) RY*(20) C 9 s( 0.04%)p99.99( 99.65%)d 7.36( 0.31%) 260. (0.00001) RY*(21) C 9 s( 18.68%)p 3.76( 70.18%)d 0.60( 11.14%) 261. (0.00000) RY*(22) C 9 s( 2.98%)p 0.61( 1.81%)d31.91( 95.21%) 262. (0.00642) RY*( 1) C 10 s( 0.28%)p99.99( 90.32%)d32.99( 9.40%) -0.0000 0.0221 -0.0299 0.0382 -0.0026 -0.0267 0.6543 0.0771 0.0530 -0.0171 0.5962 0.0029 0.0002 0.0105 -0.3311 -0.0065 -0.0045 -0.0662 0.2661 0.0259 -0.1223 -0.0140 -0.0060 0.0260 0.0025 -0.0386 0.0281 263. (0.00216) RY*( 2) C 10 s( 0.25%)p99.99( 99.66%)d 0.34( 0.09%) 0.0000 0.0013 -0.0254 0.0414 0.0129 0.0310 0.6789 0.1282 -0.1417 -0.0325 -0.6313 -0.1428 0.1309 0.0123 0.2332 0.0635 -0.0510 -0.0030 0.0176 -0.0069 -0.0039 -0.0152 -0.0013 -0.0126 -0.0057 -0.0069 0.0023 264. (0.00115) RY*( 3) C 10 s( 0.18%)p99.99( 84.07%)d86.41( 15.75%) 0.0000 0.0005 -0.0133 0.0405 -0.0030 0.0010 -0.0691 0.0418 -0.0037 0.0071 -0.3407 0.1894 -0.0119 0.0143 -0.7486 0.3447 -0.0514 -0.1340 0.0480 -0.2484 0.0903 -0.1346 0.0740 0.0392 -0.0211 0.1846 -0.0876 265. (0.00073) RY*( 4) C 10 s( 53.25%)p 0.08( 4.25%)d 0.80( 42.51%) -0.0000 0.0065 0.7268 -0.0592 0.0271 -0.0059 -0.0722 -0.0838 0.0865 -0.0087 -0.0981 -0.0282 0.0953 0.0049 0.0246 0.0150 -0.0478 -0.4465 0.3310 0.2443 -0.1730 0.0816 -0.0721 -0.0605 0.0683 0.0594 -0.0524 266. (0.00041) RY*( 5) C 10 s( 0.30%)p31.99( 9.56%)d99.99( 90.14%) -0.0000 0.0003 0.0483 0.0256 0.0019 -0.0005 0.0251 -0.0592 -0.0633 0.0022 0.0777 0.1272 0.1300 0.0084 0.1037 0.1687 0.0952 -0.1447 -0.1609 -0.4829 -0.3117 0.3749 0.3408 -0.3322 -0.0245 -0.3043 -0.2530 267. (0.00042) RY*( 6) C 10 s( 5.49%)p 5.98( 32.81%)d11.25( 61.70%) -0.0000 -0.0024 0.1759 0.1525 0.0251 -0.0014 0.0888 -0.3448 -0.2192 -0.0091 0.0594 0.2083 0.2674 0.0026 -0.0521 -0.1238 -0.1295 0.2125 -0.1776 0.0675 0.1175 -0.2390 0.2219 -0.1090 0.6337 0.0458 -0.0093 268. (0.00013) RY*( 7) C 10 s( 14.32%)p 0.29( 4.21%)d 5.69( 81.46%) -0.0000 0.0213 0.3376 -0.1332 0.1051 -0.0201 0.0435 0.1467 0.0753 -0.0190 0.0348 -0.0763 -0.0048 0.0112 -0.0353 0.0545 -0.0296 0.6412 -0.0003 -0.1891 -0.0715 0.3692 -0.1443 0.0705 0.0471 0.4107 -0.1722 269. (0.00009) RY*( 8) C 10 s( 14.41%)p 3.64( 52.37%)d 2.31( 33.22%) 270. (0.00005) RY*( 9) C 10 s( 22.98%)p 1.77( 40.77%)d 1.58( 36.26%) 271. (0.00005) RY*(10) C 10 s( 24.66%)p 1.59( 39.18%)d 1.47( 36.17%) 272. (0.00003) RY*(11) C 10 s( 7.86%)p 6.74( 53.03%)d 4.97( 39.11%) 273. (0.00003) RY*(12) C 10 s( 14.83%)p 3.67( 54.41%)d 2.07( 30.76%) 274. (0.00001) RY*(13) C 10 s( 14.17%)p 2.64( 37.34%)d 3.42( 48.50%) 275. (0.00001) RY*(14) C 10 s( 21.34%)p 0.45( 9.59%)d 3.24( 69.07%) 276. (0.00002) RY*(15) C 10 s( 2.68%)p 6.49( 17.39%)d29.83( 79.93%) 277. (0.00000) RY*(16) C 10 s( 6.01%)p11.38( 68.35%)d 4.27( 25.65%) 278. (0.00000) RY*(17) C 10 s( 2.17%)p 7.80( 16.91%)d37.34( 80.92%) 279. (0.00001) RY*(18) C 10 s( 4.24%)p 6.41( 27.23%)d16.15( 68.53%) 280. (0.00000) RY*(19) C 10 s( 2.31%)p40.20( 92.67%)d 2.18( 5.03%) 281. (0.00001) RY*(20) C 10 s( 8.68%)p 6.14( 53.33%)d 4.37( 37.98%) 282. (0.00000) RY*(21) C 10 s( 77.85%)p 0.13( 10.50%)d 0.15( 11.66%) 283. (0.00000) RY*(22) C 10 s( 1.89%)p 1.18( 2.23%)d50.86( 95.89%) 284. (0.00555) RY*( 1) C 11 s( 0.17%)p99.99( 91.50%)d49.29( 8.33%) 0.0000 -0.0193 0.0205 0.0295 -0.0050 -0.0113 0.2403 0.0672 -0.0066 0.0209 -0.8299 0.0455 -0.0240 -0.0099 0.4002 -0.0221 0.0063 -0.0391 0.1300 0.0188 -0.0840 0.0206 0.0684 -0.0381 0.2183 0.0411 -0.0393 285. (0.00192) RY*( 2) C 11 s( 0.07%)p99.99( 95.99%)d58.83( 3.94%) -0.0000 -0.0137 0.0131 -0.0054 0.0168 -0.0289 -0.9447 0.0449 0.1370 -0.0063 -0.1822 -0.0041 -0.0122 0.0052 0.0975 -0.0536 -0.0013 -0.0079 0.0698 0.0365 -0.0670 -0.0254 -0.0110 -0.1319 0.0392 0.0887 -0.0332 286. (0.00118) RY*( 3) C 11 s( 0.14%)p99.99( 81.96%)d99.99( 17.89%) -0.0000 0.0013 -0.0108 0.0362 0.0024 0.0031 0.0317 -0.0388 -0.0191 -0.0002 -0.3308 -0.1720 -0.0483 0.0010 -0.7336 -0.3694 -0.0279 -0.0712 -0.0709 -0.1067 -0.1874 -0.2213 0.0671 0.0532 -0.0241 0.2536 -0.0339 287. (0.00079) RY*( 4) C 11 s( 50.09%)p 0.16( 7.97%)d 0.84( 41.94%) 0.0000 -0.0043 0.7035 -0.0738 -0.0225 -0.0076 0.0550 0.0743 -0.0128 0.0089 0.0978 0.1011 -0.0675 0.0002 -0.1794 0.1178 0.0198 -0.2280 0.2700 0.2871 -0.0143 -0.1484 0.1268 -0.3357 0.2385 -0.0651 0.0052 288. (0.00053) RY*( 5) C 11 s( 5.04%)p 8.23( 41.43%)d10.63( 53.53%) 0.0000 -0.0032 0.2216 0.0309 -0.0174 -0.0025 0.0512 -0.0878 0.1046 0.0000 0.2316 -0.2138 0.0315 -0.0061 0.3707 -0.3801 0.1037 -0.2748 -0.2045 -0.5050 -0.3212 -0.0813 0.0584 -0.1558 0.1122 0.0714 0.0886 289. (0.00039) RY*( 6) C 11 s( 13.61%)p 2.44( 33.17%)d 3.91( 53.22%) 0.0000 -0.0029 0.3660 -0.0466 0.0012 -0.0083 0.0078 -0.3056 0.4265 0.0108 -0.1447 -0.0561 0.0784 -0.0025 -0.0113 0.1151 -0.1122 0.3647 -0.5147 -0.0469 0.3378 -0.0585 0.0853 0.0327 0.0502 0.0224 -0.0559 290. (0.00029) RY*( 7) C 11 s( 21.11%)p 0.33( 6.92%)d 3.41( 71.97%) 0.0000 -0.0099 0.4541 0.0693 0.0005 -0.0210 -0.0900 0.0952 -0.0302 0.0170 -0.0989 0.1120 -0.0547 -0.0070 0.0583 -0.1378 0.0511 -0.1731 0.0348 -0.0169 -0.0120 0.1115 -0.0734 0.6955 -0.3902 -0.1671 0.0800 291. (0.00019) RY*( 8) C 11 s( 3.73%)p 5.10( 19.01%)d20.72( 77.26%) -0.0000 -0.0245 -0.0707 0.1361 -0.1147 0.0092 -0.0272 0.3797 -0.0120 0.0059 0.0729 0.0685 0.0695 -0.0066 0.0770 -0.1424 -0.0625 0.3385 0.0710 -0.0823 0.0590 -0.6210 0.3361 0.1447 0.1186 -0.3075 0.1206 292. (0.00012) RY*( 9) C 11 s( 8.62%)p 2.37( 20.46%)d 8.23( 70.92%) -0.0000 0.0116 -0.0004 0.2846 0.0712 -0.0022 0.0433 -0.0160 -0.0379 -0.0066 0.1879 -0.1169 -0.1978 -0.0038 0.2450 -0.1804 0.1423 0.0522 -0.1157 0.5240 -0.0396 -0.1337 0.1749 0.1768 0.0228 0.4674 -0.3439 293. (0.00006) RY*(10) C 11 s( 6.03%)p 8.02( 48.37%)d 7.56( 45.60%) 294. (0.00005) RY*(11) C 11 s( 8.24%)p 4.71( 38.75%)d 6.44( 53.01%) 295. (0.00003) RY*(12) C 11 s( 2.50%)p25.76( 64.39%)d13.24( 33.11%) 296. (0.00002) RY*(13) C 11 s( 1.82%)p44.82( 81.67%)d 9.06( 16.51%) 297. (0.00003) RY*(14) C 11 s( 3.78%)p 7.27( 27.48%)d18.17( 68.73%) 298. (0.00002) RY*(15) C 11 s( 75.97%)p 0.05( 4.12%)d 0.26( 19.91%) 299. (0.00002) RY*(16) C 11 s( 2.21%)p14.13( 31.24%)d30.10( 66.55%) 300. (0.00001) RY*(17) C 11 s( 3.66%)p17.62( 64.54%)d 8.68( 31.79%) 301. (0.00000) RY*(18) C 11 s( 0.15%)p 6.14( 0.91%)d99.99( 98.94%) 302. (0.00000) RY*(19) C 11 s( 90.87%)p 0.06( 5.55%)d 0.04( 3.58%) 303. (0.00000) RY*(20) C 11 s( 0.97%)p43.84( 42.43%)d58.48( 56.60%) 304. (0.00000) RY*(21) C 11 s( 0.25%)p99.99( 91.28%)d33.20( 8.46%) 305. (0.00000) RY*(22) C 11 s( 1.09%)p 0.93( 1.02%)d89.59( 97.89%) 306. (0.00140) RY*( 1) H 12 s( 98.61%)p 0.01( 1.39%) 0.0020 0.9930 0.0028 -0.0274 0.0331 -0.1098 307. (0.00024) RY*( 2) H 12 s( 84.40%)p 0.18( 15.60%) 0.0018 -0.0465 0.9175 0.0373 0.0590 -0.3888 308. (0.00020) RY*( 3) H 12 s( 9.87%)p 9.13( 90.13%) 0.0024 0.0709 0.3060 0.0377 0.5164 0.7957 309. (0.00006) RY*( 4) H 12 s( 6.87%)p13.56( 93.13%) 310. (0.00005) RY*( 5) H 12 s( 0.28%)p99.99( 99.72%) 311. (0.00056) RY*( 1) H 13 s( 99.57%)p 0.00( 0.43%) -0.0022 0.9979 -0.0018 -0.0568 -0.0271 0.0179 312. (0.00021) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) -0.0001 -0.0008 0.0036 0.0702 0.4189 0.9053 313. (0.00016) RY*( 3) H 13 s( 96.49%)p 0.04( 3.51%) 0.0030 0.0137 0.9822 0.1380 0.1087 -0.0649 314. (0.00005) RY*( 4) H 13 s( 1.73%)p56.78( 98.27%) 315. (0.00004) RY*( 5) H 13 s( 2.24%)p43.57( 97.76%) 316. (0.00050) RY*( 1) H 14 s( 98.65%)p 0.01( 1.35%) 0.0029 0.9932 0.0074 0.1080 -0.0417 0.0125 317. (0.00021) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 0.0003 -0.0030 0.0046 0.0859 0.4229 0.9021 318. (0.00016) RY*( 3) H 14 s( 94.88%)p 0.05( 5.12%) 0.0037 -0.0336 0.9735 0.2152 -0.0696 0.0071 319. (0.00005) RY*( 4) H 14 s( 0.59%)p99.99( 99.41%) 320. (0.00004) RY*( 5) H 14 s( 5.93%)p15.87( 94.07%) 321. (0.00049) RY*( 1) H 15 s( 98.78%)p 0.01( 1.22%) -0.0028 0.9938 -0.0104 -0.0440 0.0681 -0.0750 322. (0.00021) RY*( 2) H 15 s( 7.97%)p11.55( 92.03%) 0.0010 0.0489 0.2780 0.0831 0.3585 0.8860 323. (0.00017) RY*( 3) H 15 s( 84.51%)p 0.18( 15.49%) 0.0044 0.0236 0.9190 -0.0165 -0.3676 -0.1394 324. (0.00005) RY*( 4) H 15 s( 0.14%)p99.99( 99.86%) 325. (0.00004) RY*( 5) H 15 s( 8.64%)p10.57( 91.36%) 326. (0.00070) RY*( 1) H 16 s( 99.42%)p 0.01( 0.58%) -0.0015 0.9971 0.0041 0.0362 -0.0082 0.0664 327. (0.00021) RY*( 2) H 16 s( 0.78%)p99.99( 99.22%) -0.0003 -0.0622 0.0628 0.1537 0.4063 0.8964 328. (0.00016) RY*( 3) H 16 s( 77.53%)p 0.29( 22.47%) 0.0071 -0.0136 0.8804 -0.1062 -0.4359 0.1532 329. (0.00005) RY*( 4) H 16 s( 21.50%)p 3.65( 78.50%) 330. (0.00005) RY*( 5) H 16 s( 0.81%)p99.99( 99.19%) 331. (0.00810) RY*( 1) C 17 s( 1.22%)p76.39( 93.09%)d 4.67( 5.69%) 0.0000 -0.0060 0.1092 -0.0140 0.0045 -0.0062 0.0961 -0.0295 0.0144 0.0237 -0.9309 -0.0513 -0.0629 0.0030 -0.1926 -0.0986 0.0055 -0.0501 -0.0205 0.0499 -0.1188 -0.0072 0.0415 -0.0516 -0.0910 0.0322 -0.1536 332. (0.00446) RY*( 2) C 17 s( 0.01%)p99.99( 97.13%)d99.99( 2.86%) -0.0000 -0.0024 0.0112 -0.0009 -0.0005 -0.0058 0.9514 -0.0368 -0.0198 0.0001 0.0746 0.0278 0.0066 0.0096 0.2219 -0.0897 -0.0235 -0.0141 0.1377 0.0219 -0.0113 -0.0374 0.0522 -0.0396 -0.0523 -0.0095 -0.0167 333. (0.00173) RY*( 3) C 17 s( 1.49%)p62.74( 93.76%)d 3.17( 4.74%) -0.0000 -0.0001 0.1214 0.0137 -0.0047 0.0077 -0.1850 0.1688 -0.0432 -0.0040 -0.1905 -0.1929 0.0107 0.0222 0.8697 -0.1380 -0.1529 0.0216 -0.0348 -0.0249 -0.0447 0.0756 0.0342 -0.0880 0.0929 -0.0255 0.1386 334. (0.00155) RY*( 4) C 17 s( 10.17%)p 5.82( 59.22%)d 3.01( 30.61%) 0.0000 -0.0017 0.3179 -0.0232 -0.0121 -0.0029 0.1057 0.3767 -0.0123 -0.0040 0.0529 -0.5848 0.0308 -0.0057 -0.2952 0.0742 0.0217 -0.0527 0.0644 -0.0878 0.0371 0.0761 -0.1891 -0.3314 0.2063 -0.1775 0.2542 335. (0.00119) RY*( 5) C 17 s( 0.07%)p99.99( 91.01%)d99.99( 8.92%) -0.0000 0.0047 0.0222 -0.0115 0.0101 -0.0025 -0.0674 -0.7291 0.0074 -0.0014 0.0516 -0.3238 0.0499 0.0038 -0.0444 -0.5114 0.0206 -0.0788 0.0634 -0.1547 0.0997 -0.0289 0.0337 -0.0555 0.0595 -0.1406 0.1293 336. (0.00081) RY*( 6) C 17 s( 11.58%)p 5.51( 63.74%)d 2.13( 24.68%) -0.0000 0.0043 0.3309 -0.0790 0.0042 -0.0010 -0.0865 0.3764 -0.0223 -0.0069 0.1221 0.1942 -0.0707 0.0009 -0.0919 -0.6329 0.1449 0.1324 0.1145 0.1145 -0.0061 -0.3800 0.2089 0.0467 -0.0678 -0.0609 -0.0669 337. (0.00068) RY*( 7) C 17 s( 45.02%)p 0.34( 15.18%)d 0.88( 39.81%) 0.0000 -0.0053 0.6693 0.0439 -0.0150 0.0055 -0.0433 -0.1920 0.0881 -0.0085 0.0733 0.0977 -0.0196 -0.0114 0.0427 0.2780 0.1029 -0.3579 0.2061 0.1105 -0.1007 0.2206 0.3314 0.2104 -0.0024 -0.0484 -0.0065 338. (0.00052) RY*( 8) C 17 s( 21.70%)p 0.53( 11.60%)d 3.07( 66.70%) -0.0000 0.0006 0.4596 0.0703 0.0286 0.0026 0.0556 -0.1824 -0.0084 -0.0090 0.1005 -0.0168 -0.0769 0.0044 -0.0008 -0.0316 -0.2493 0.4031 -0.4034 0.2096 0.0303 0.0940 -0.4144 0.0467 0.0156 0.0623 -0.3317 339. (0.00047) RY*( 9) C 17 s( 2.42%)p 1.62( 3.91%)d38.68( 93.67%) -0.0000 0.0068 0.1549 -0.0073 0.0104 -0.0059 -0.0036 -0.0584 0.0038 -0.0061 0.0762 -0.1497 -0.0500 0.0020 -0.0015 0.0627 0.0307 0.0589 -0.0575 -0.3425 -0.4564 -0.2479 -0.0828 0.0303 -0.4190 0.5396 0.2614 340. (0.00036) RY*(10) C 17 s( 4.94%)p 7.80( 38.50%)d11.45( 56.56%) -0.0000 -0.0015 0.2165 0.0014 0.0502 -0.0006 -0.0136 -0.0797 -0.1402 0.0049 -0.0917 0.5300 0.2431 0.0102 0.0413 0.0922 -0.0104 -0.0647 -0.0323 -0.3958 0.0357 -0.1640 -0.3163 -0.2863 -0.0983 -0.3881 0.1823 341. (0.00020) RY*(11) C 17 s( 0.31%)p49.81( 15.69%)d99.99( 84.00%) 0.0000 0.0062 0.0369 0.0378 0.0178 -0.0105 0.0690 0.0006 0.2308 0.0020 -0.0458 0.1258 0.1695 -0.0131 -0.0699 -0.0229 0.2156 0.5673 -0.2341 -0.2418 -0.0623 0.3750 0.4331 -0.0731 0.1361 -0.0158 0.2205 342. (0.00015) RY*(12) C 17 s( 3.05%)p 3.54( 10.78%)d28.30( 86.18%) -0.0000 0.0250 0.0666 -0.0954 0.1277 0.0037 0.0511 0.0676 0.0410 0.0007 -0.1217 -0.2214 0.0086 0.0027 0.0489 0.1750 0.0445 0.1869 0.0270 -0.3468 0.3983 -0.2379 -0.0283 0.6697 -0.0675 -0.1914 0.0104 343. (0.00012) RY*(13) C 17 s( 4.22%)p 8.15( 34.36%)d14.56( 61.42%) -0.0000 -0.0063 0.0310 0.1863 -0.0803 0.0000 -0.0192 -0.2132 0.1966 -0.0075 -0.0608 -0.0701 -0.0215 0.0112 0.1268 0.3343 0.3494 0.2299 0.0230 0.3267 0.0690 -0.5947 0.0524 -0.2388 0.1700 -0.0169 0.0819 344. (0.00008) RY*(14) C 17 s( 1.99%)p 8.05( 16.01%)d41.22( 82.00%) 345. (0.00005) RY*(15) C 17 s( 1.77%)p47.87( 84.56%)d 7.74( 13.67%) 346. (0.00004) RY*(16) C 17 s( 35.70%)p 0.27( 9.58%)d 1.53( 54.72%) 347. (0.00002) RY*(17) C 17 s( 0.99%)p78.85( 78.03%)d21.20( 20.98%) 348. (0.00002) RY*(18) C 17 s( 44.88%)p 0.64( 28.67%)d 0.59( 26.45%) 349. (0.00003) RY*(19) C 17 s( 4.77%)p 1.78( 8.48%)d18.17( 86.75%) 350. (0.00000) RY*(20) C 17 s( 7.81%)p 1.04( 8.11%)d10.76( 84.08%) 351. (0.00001) RY*(21) C 17 s( 10.74%)p 3.50( 37.65%)d 4.80( 51.61%) 352. (0.00000) RY*(22) C 17 s( 85.22%)p 0.01( 1.07%)d 0.16( 13.70%) 353. (0.00588) RY*( 1) C 18 s( 0.32%)p99.99( 91.12%)d26.74( 8.56%) 0.0000 -0.0198 0.0083 0.0521 -0.0051 -0.0068 0.2115 -0.0520 0.0101 -0.0151 0.4665 0.0447 -0.0003 -0.0195 0.8008 -0.0430 0.0176 0.0469 -0.1310 -0.0230 -0.0113 0.0427 -0.1994 0.0297 -0.0652 0.0093 -0.1369 354. (0.00199) RY*( 2) C 18 s( 0.05%)p99.99( 97.38%)d51.65( 2.57%) -0.0000 -0.0139 0.0046 -0.0050 0.0161 0.0151 0.3197 0.0333 -0.0456 -0.0294 -0.8398 0.0723 0.1250 0.0083 0.3703 -0.0629 -0.0069 0.0664 -0.0080 -0.0495 0.0595 0.0449 -0.0960 0.0400 -0.0074 0.0392 0.0280 355. (0.00131) RY*( 3) C 18 s( 0.69%)p99.99( 82.70%)d24.03( 16.61%) 0.0000 -0.0016 0.0800 0.0223 -0.0032 0.0019 -0.7085 -0.3766 -0.0555 -0.0004 -0.2009 -0.1067 -0.0079 -0.0018 0.2988 0.1976 0.0025 -0.0176 -0.1752 0.2112 -0.0519 0.0859 0.0754 0.0943 0.0891 -0.2383 0.0336 356. (0.00079) RY*( 4) C 18 s( 53.51%)p 0.09( 5.03%)d 0.77( 41.47%) 0.0000 -0.0063 0.7275 -0.0732 -0.0198 -0.0053 0.0584 -0.0836 0.0358 -0.0103 0.0065 -0.0021 0.0547 -0.0047 -0.1788 0.0262 0.0527 0.0816 -0.1697 0.0936 -0.0460 0.4150 -0.2209 0.1142 0.0226 0.2941 -0.2173 357. (0.00058) RY*( 5) C 18 s( 2.09%)p24.09( 50.27%)d22.83( 47.64%) 0.0000 -0.0054 0.1417 -0.0033 -0.0272 0.0052 -0.4506 0.4651 -0.0779 0.0024 -0.0479 0.1825 -0.0474 -0.0056 0.1231 -0.1398 0.0682 0.3886 0.2584 0.0094 -0.0823 -0.1282 -0.2038 -0.3731 -0.1771 0.1475 -0.0385 358. (0.00043) RY*( 6) C 18 s( 12.40%)p 2.68( 33.26%)d 4.38( 54.34%) 0.0000 -0.0026 0.3460 -0.0628 -0.0183 -0.0014 0.0711 0.1372 -0.1675 -0.0125 0.0230 -0.2839 0.3649 -0.0081 0.1413 0.1374 -0.1653 -0.0948 0.1562 0.0509 -0.1940 -0.3510 0.5293 0.0430 -0.1936 0.0496 -0.1570 359. (0.00035) RY*( 7) C 18 s( 18.45%)p 0.46( 8.51%)d 3.96( 73.04%) 0.0000 -0.0136 0.4159 0.1061 -0.0104 -0.0017 0.0705 0.0164 0.0958 -0.0212 -0.0099 0.2002 -0.1224 -0.0142 0.0881 -0.0086 0.0839 -0.4845 0.1391 -0.1223 0.0888 -0.0411 0.0491 -0.4886 0.2768 -0.3487 0.1110 360. (0.00017) RY*( 8) C 18 s( 5.24%)p 4.11( 21.52%)d13.97( 73.23%) -0.0000 0.0223 0.1836 -0.0422 0.1282 0.0048 0.0538 0.1055 0.0659 -0.0118 0.0346 -0.3095 -0.0628 0.0063 -0.0062 0.1828 0.2495 0.4038 0.0084 -0.4836 0.1692 0.1362 0.0723 0.1138 -0.1700 -0.4482 0.2005 361. (0.00010) RY*( 9) C 18 s( 6.99%)p 5.59( 39.02%)d 7.73( 54.00%) 0.0000 -0.0059 0.1390 0.2228 0.0296 -0.0074 0.2113 -0.4388 -0.1096 0.0010 0.0509 -0.1499 0.1720 -0.0080 -0.1096 -0.2338 0.1396 0.3801 0.0106 0.3216 -0.0480 -0.3549 -0.1679 -0.2177 0.0650 -0.0984 0.2725 362. (0.00005) RY*(10) C 18 s( 5.04%)p 6.68( 33.66%)d12.17( 61.30%) 363. (0.00005) RY*(11) C 18 s( 27.02%)p 0.84( 22.75%)d 1.86( 50.23%) 364. (0.00003) RY*(12) C 18 s( 15.70%)p 1.73( 27.20%)d 3.64( 57.09%) 365. (0.00003) RY*(13) C 18 s( 16.47%)p 3.52( 57.89%)d 1.56( 25.64%) 366. (0.00003) RY*(14) C 18 s( 8.49%)p 4.51( 38.29%)d 6.27( 53.23%) 367. (0.00001) RY*(15) C 18 s( 28.81%)p 1.54( 44.32%)d 0.93( 26.87%) 368. (0.00000) RY*(16) C 18 s( 1.38%)p 3.27( 4.51%)d68.16( 94.10%) 369. (0.00001) RY*(17) C 18 s( 3.92%)p22.49( 88.07%)d 2.05( 8.01%) 370. (0.00001) RY*(18) C 18 s( 2.32%)p31.73( 73.54%)d10.42( 24.14%) 371. (0.00000) RY*(19) C 18 s( 86.98%)p 0.13( 11.25%)d 0.02( 1.77%) 372. (0.00000) RY*(20) C 18 s( 0.48%)p 7.71( 3.71%)d99.99( 95.81%) 373. (0.00001) RY*(21) C 18 s( 3.13%)p15.71( 49.22%)d15.21( 47.65%) 374. (0.00001) RY*(22) C 18 s( 0.67%)p25.25( 16.94%)d99.99( 82.39%) 375. (0.00646) RY*( 1) C 19 s( 0.40%)p99.99( 90.18%)d23.27( 9.41%) -0.0000 0.0223 -0.0377 0.0456 -0.0067 0.0141 -0.4167 0.0246 -0.0164 -0.0211 0.4650 -0.0682 0.0506 0.0216 -0.7089 0.0108 -0.0092 -0.0086 -0.0613 -0.0040 0.0847 0.0634 -0.2497 -0.0556 0.1006 -0.0189 0.0564 376. (0.00215) RY*( 2) C 19 s( 0.24%)p99.99( 99.67%)d 0.37( 0.09%) -0.0000 0.0017 -0.0053 0.0479 0.0092 0.0028 -0.0117 -0.0119 -0.0075 0.0369 0.7891 -0.1587 -0.1638 0.0281 0.5393 -0.1275 -0.1119 0.0001 -0.0055 0.0109 0.0049 0.0108 -0.0118 -0.0053 0.0131 0.0128 0.0097 377. (0.00122) RY*( 3) C 19 s( 0.23%)p99.99( 84.28%)d68.68( 15.50%) -0.0000 0.0002 0.0408 0.0243 -0.0000 -0.0143 0.7519 0.3246 0.0318 -0.0032 0.2133 0.1021 0.0044 0.0076 -0.3007 -0.1545 -0.0236 0.1866 -0.0392 -0.1356 0.0921 -0.1256 0.0364 -0.1985 0.0697 0.1464 -0.0949 378. (0.00075) RY*( 4) C 19 s( 53.99%)p 0.07( 3.97%)d 0.78( 42.04%) -0.0000 0.0073 0.7335 -0.0332 0.0274 0.0067 0.0316 -0.0706 -0.0472 -0.0043 -0.0604 0.0651 0.0573 0.0095 0.0932 -0.0183 -0.1054 0.1680 -0.1359 -0.2139 0.1686 0.4224 -0.3196 -0.0316 0.0101 -0.1072 0.0800 379. (0.00041) RY*( 5) C 19 s( 4.25%)p 7.40( 31.45%)d15.13( 64.30%) -0.0000 -0.0028 0.1429 0.1480 0.0126 0.0049 -0.0284 -0.0625 0.0109 0.0016 0.0657 0.3601 -0.2663 0.0063 -0.0869 0.1829 -0.2524 -0.2076 -0.3087 0.0112 -0.3666 0.0065 -0.0187 0.1254 -0.2783 0.3158 -0.4204 380. (0.00040) RY*( 6) C 19 s( 0.83%)p12.12( 10.02%)d99.99( 89.15%) -0.0000 -0.0006 0.0744 0.0516 0.0079 -0.0061 -0.1335 0.1355 -0.1203 -0.0031 -0.0175 0.1427 -0.1596 0.0060 0.0063 -0.0282 -0.0503 0.5242 0.3084 0.4669 0.1566 -0.1251 -0.1069 -0.0320 -0.2134 -0.2370 -0.3864 381. (0.00014) RY*( 7) C 19 s( 13.11%)p 0.61( 7.98%)d 6.02( 78.91%) -0.0000 0.0213 0.3377 -0.0840 0.0979 0.0142 -0.0588 0.0801 0.0377 -0.0169 0.0051 -0.2232 0.0396 0.0204 -0.0610 -0.0993 -0.0511 -0.0185 -0.0876 -0.1584 0.1226 -0.6638 0.0205 0.5187 -0.1637 -0.0392 0.0507 382. (0.00009) RY*( 8) C 19 s( 11.43%)p 5.47( 62.58%)d 2.27( 25.99%) 383. (0.00006) RY*( 9) C 19 s( 18.83%)p 2.38( 44.77%)d 1.93( 36.40%) 384. (0.00005) RY*(10) C 19 s( 0.94%)p91.84( 86.31%)d13.57( 12.75%) 385. (0.00005) RY*(11) C 19 s( 47.99%)p 0.10( 4.82%)d 0.98( 47.18%) 386. (0.00003) RY*(12) C 19 s( 30.60%)p 0.88( 26.80%)d 1.39( 42.61%) 387. (0.00000) RY*(13) C 19 s( 0.45%)p99.99( 95.83%)d 8.34( 3.73%) 388. (0.00001) RY*(14) C 19 s( 7.37%)p 0.75( 5.51%)d11.82( 87.12%) 389. (0.00000) RY*(15) C 19 s( 0.41%)p39.96( 16.41%)d99.99( 83.17%) 390. (0.00000) RY*(16) C 19 s( 3.44%)p 4.60( 15.83%)d23.45( 80.73%) 391. (0.00000) RY*(17) C 19 s( 76.96%)p 0.05( 3.84%)d 0.25( 19.20%) 392. (0.00001) RY*(18) C 19 s( 11.05%)p 6.28( 69.37%)d 1.77( 19.58%) 393. (0.00001) RY*(19) C 19 s( 7.66%)p 8.03( 61.55%)d 4.02( 30.78%) 394. (0.00001) RY*(20) C 19 s( 0.65%)p26.65( 17.42%)d99.99( 81.92%) 395. (0.00001) RY*(21) C 19 s( 5.75%)p 2.43( 13.97%)d13.97( 80.28%) 396. (0.00001) RY*(22) C 19 s( 3.56%)p13.38( 47.60%)d13.73( 48.84%) 397. (0.00633) RY*( 1) C 20 s( 0.87%)p99.99( 89.48%)d11.13( 9.65%) 0.0000 -0.0216 0.0663 -0.0616 0.0032 -0.0061 0.1828 0.0286 0.0069 0.0308 -0.9094 -0.1070 -0.0386 0.0046 -0.1393 -0.0062 -0.0087 0.0018 0.0439 -0.0577 0.1288 0.0105 -0.0559 -0.0159 0.1474 -0.0689 0.2115 398. (0.00217) RY*( 2) C 20 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 -0.0000 -0.0014 0.0036 0.0006 -0.0204 -0.3763 -0.0594 0.0981 0.0029 0.0575 0.0051 -0.0150 -0.0447 -0.8816 -0.1064 0.2154 0.0270 -0.0166 -0.0055 0.0061 0.0456 -0.0304 -0.0035 0.0041 0.0101 -0.0082 399. (0.00130) RY*( 3) C 20 s( 0.00%)p 1.00( 85.56%)d 0.17( 14.44%) -0.0000 0.0005 0.0025 -0.0005 -0.0003 -0.0139 0.7649 -0.3043 0.0879 -0.0041 0.1978 -0.0800 0.0250 0.0066 -0.3076 0.1681 -0.0304 0.2991 -0.1139 0.0926 -0.0061 -0.1034 0.0384 -0.1243 0.0580 -0.0481 -0.0081 400. (0.00072) RY*( 4) C 20 s( 47.16%)p 0.08( 3.96%)d 1.04( 48.87%) -0.0000 0.0078 0.6847 -0.0414 0.0324 0.0020 0.0131 0.0576 -0.0104 -0.0102 -0.1145 -0.0289 0.1106 -0.0030 -0.0168 0.0851 0.0470 0.1472 -0.1382 0.1328 -0.0826 -0.0924 0.0382 0.3652 -0.2929 0.3552 -0.2612 401. (0.00059) RY*( 5) C 20 s( 0.82%)p55.50( 45.62%)d65.16( 53.56%) -0.0000 0.0011 0.0883 -0.0204 -0.0013 0.0014 0.0221 -0.2331 -0.1308 -0.0017 -0.0067 0.0208 0.0382 0.0025 -0.0597 -0.5469 -0.2822 -0.1120 0.2439 0.0586 -0.0834 -0.3143 0.5763 0.0552 -0.0557 -0.0455 0.1185 402. (0.00037) RY*( 6) C 20 s( 0.47%)p 0.72( 0.33%)d99.99( 99.20%) 0.0000 -0.0011 0.0189 0.0644 0.0127 -0.0068 0.0261 0.0123 0.0002 -0.0020 0.0159 -0.0419 -0.0027 0.0030 -0.0151 -0.0084 -0.0117 -0.0102 -0.0346 -0.4778 -0.4263 -0.1841 -0.1511 -0.3160 -0.2254 0.4522 0.4108 403. (0.00013) RY*( 7) C 20 s( 39.08%)p 0.52( 20.15%)d 1.04( 40.77%) -0.0000 0.0036 0.5989 0.1471 -0.1023 0.0053 -0.0408 0.0286 -0.0566 -0.0233 0.2094 -0.2183 0.3095 -0.0033 0.0401 -0.0495 0.0620 -0.0536 0.0553 -0.1953 0.1782 0.1038 -0.0871 -0.2122 0.2134 -0.3817 0.2779 404. (0.00011) RY*( 8) C 20 s( 25.41%)p 0.49( 12.34%)d 2.45( 62.25%) 0.0000 -0.0237 -0.0740 0.4964 -0.0409 -0.0046 -0.0120 0.0435 -0.0450 0.0215 -0.0006 -0.3120 0.1448 0.0036 -0.0078 -0.0131 -0.0171 -0.1344 0.1196 0.5436 0.0125 0.0437 -0.0380 -0.1224 0.2496 0.4521 0.0971 405. (0.00004) RY*( 9) C 20 s( 16.71%)p 0.66( 11.01%)d 4.33( 72.28%) 406. (0.00004) RY*(10) C 20 s( 9.69%)p 7.89( 76.45%)d 1.43( 13.85%) 407. (0.00002) RY*(11) C 20 s( 7.55%)p 3.26( 24.59%)d 8.99( 67.86%) 408. (0.00002) RY*(12) C 20 s( 39.83%)p 0.48( 19.03%)d 1.03( 41.14%) 409. (0.00002) RY*(13) C 20 s( 3.38%)p23.89( 80.75%)d 4.69( 15.87%) 410. (0.00000) RY*(14) C 20 s( 1.00%)p 8.22( 8.25%)d90.42( 90.75%) 411. (0.00000) RY*(15) C 20 s( 4.02%)p16.86( 67.82%)d 7.00( 28.16%) 412. (0.00000) RY*(16) C 20 s( 4.46%)p 0.56( 2.50%)d20.88( 93.04%) 413. (0.00001) RY*(17) C 20 s( 10.36%)p 7.51( 77.81%)d 1.14( 11.83%) 414. (0.00000) RY*(18) C 20 s( 0.32%)p99.99( 98.72%)d 2.97( 0.96%) 415. (0.00000) RY*(19) C 20 s( 0.22%)p99.99( 45.16%)d99.99( 54.62%) 416. (0.00000) RY*(20) C 20 s( 88.11%)p 0.03( 2.22%)d 0.11( 9.67%) 417. (0.00000) RY*(21) C 20 s( 0.13%)p99.99( 23.70%)d99.99( 76.17%) 418. (0.00000) RY*(22) C 20 s( 0.54%)p 9.53( 5.13%)d99.99( 94.33%) 419. (0.00646) RY*( 1) C 21 s( 0.31%)p99.99( 89.47%)d32.43( 10.21%) 0.0000 -0.0227 0.0487 -0.0141 0.0084 0.0075 -0.2506 0.0075 0.0022 0.0162 -0.3785 0.0518 -0.0366 0.0272 -0.8253 0.0424 -0.0252 0.0556 -0.1343 -0.0131 -0.0229 0.0474 -0.1851 0.0579 -0.0924 0.0519 -0.1709 420. (0.00215) RY*( 2) C 21 s( 0.38%)p99.99( 99.53%)d 0.24( 0.09%) 0.0000 0.0010 -0.0043 0.0592 0.0172 -0.0179 -0.3578 0.0619 0.0758 0.0398 0.8391 -0.1625 -0.1845 -0.0160 -0.2822 0.0861 0.0625 -0.0163 0.0075 0.0100 0.0049 -0.0106 0.0109 0.0001 0.0047 0.0138 0.0045 421. (0.00119) RY*( 3) C 21 s( 0.34%)p99.99( 83.54%)d47.86( 16.12%) 0.0000 -0.0007 -0.0359 0.0455 -0.0030 0.0114 -0.7170 -0.3695 -0.0506 0.0021 -0.2111 -0.0964 -0.0044 -0.0036 0.3220 0.1562 0.0133 -0.2281 0.0184 -0.2057 0.0901 0.0289 0.0189 0.0156 0.0446 0.2063 -0.1114 422. (0.00071) RY*( 4) C 21 s( 50.72%)p 0.14( 7.09%)d 0.83( 42.19%) -0.0000 0.0072 0.7048 -0.0999 0.0202 -0.0035 -0.0950 -0.0485 0.0512 0.0003 -0.0459 0.1627 -0.0135 -0.0115 -0.0805 -0.0306 0.1435 -0.1667 0.1263 -0.1125 0.0321 -0.3823 0.3226 -0.0370 -0.0256 -0.2904 0.1672 423. (0.00046) RY*( 5) C 21 s( 1.47%)p24.07( 35.49%)d42.75( 63.03%) -0.0000 -0.0039 -0.0522 0.1076 0.0207 0.0001 -0.0012 -0.1186 0.1069 0.0035 0.0359 0.4384 -0.3167 -0.0032 0.0912 -0.1197 0.1143 0.1231 0.0568 0.1884 -0.3448 -0.1238 0.2678 0.0385 -0.3729 0.2844 -0.3862 424. (0.00040) RY*( 6) C 21 s( 0.01%)p99.99( 11.90%)d99.99( 88.08%) -0.0000 -0.0020 0.0074 -0.0028 0.0086 -0.0071 0.1989 -0.1736 0.1504 -0.0019 0.0474 0.0486 -0.0447 0.0038 -0.0633 0.1133 -0.0565 -0.5269 -0.3398 0.1749 0.0295 0.2772 0.2855 0.4305 0.2245 -0.1412 -0.2054 425. (0.00012) RY*( 7) C 21 s( 19.00%)p 0.32( 6.01%)d 3.95( 74.99%) -0.0000 0.0209 0.4139 -0.1342 0.0162 -0.0088 -0.0042 -0.0099 -0.0057 -0.0102 0.0849 -0.0194 0.1171 -0.0286 0.1198 -0.0704 0.1353 0.4811 -0.1680 -0.2203 0.0918 0.3910 -0.0191 0.4706 -0.0963 0.2218 -0.0072 426. (0.00010) RY*( 8) C 21 s( 29.74%)p 0.82( 24.40%)d 1.54( 45.86%) -0.0000 -0.0111 0.3573 0.3547 -0.2093 -0.0008 0.0933 -0.1171 0.0689 0.0022 0.1256 0.2457 0.2626 -0.0019 0.0797 0.1812 0.1803 -0.1387 -0.1106 0.2044 0.0016 0.0534 -0.5329 -0.2375 0.0585 0.1045 -0.1665 427. (0.00007) RY*( 9) C 21 s( 13.03%)p 5.71( 74.37%)d 0.97( 12.60%) 428. (0.00005) RY*(10) C 21 s( 3.06%)p29.09( 89.05%)d 2.58( 7.89%) 429. (0.00005) RY*(11) C 21 s( 42.03%)p 0.35( 14.51%)d 1.03( 43.47%) 430. (0.00001) RY*(12) C 21 s( 6.35%)p14.50( 92.15%)d 0.24( 1.49%) 431. (0.00001) RY*(13) C 21 s( 1.86%)p16.50( 30.75%)d36.14( 67.38%) 432. (0.00001) RY*(14) C 21 s( 32.21%)p 0.14( 4.58%)d 1.96( 63.21%) 433. (0.00001) RY*(15) C 21 s( 1.05%)p22.02( 23.15%)d72.10( 75.80%) 434. (0.00001) RY*(16) C 21 s( 2.09%)p 8.57( 17.90%)d38.33( 80.02%) 435. (0.00000) RY*(17) C 21 s( 2.75%)p31.60( 86.99%)d 3.73( 10.26%) 436. (0.00000) RY*(18) C 21 s( 85.90%)p 0.05( 4.47%)d 0.11( 9.63%) 437. (0.00001) RY*(19) C 21 s( 4.17%)p17.61( 73.42%)d 5.37( 22.41%) 438. (0.00001) RY*(20) C 21 s( 1.15%)p10.28( 11.86%)d75.42( 86.99%) 439. (0.00000) RY*(21) C 21 s( 0.46%)p25.47( 11.66%)d99.99( 87.89%) 440. (0.00001) RY*(22) C 21 s( 2.04%)p 3.86( 7.87%)d44.17( 90.09%) 441. (0.00598) RY*( 1) C 22 s( 0.07%)p99.99( 91.12%)d99.99( 8.81%) -0.0000 0.0204 -0.0135 -0.0035 -0.0068 -0.0131 0.4073 -0.0178 0.0135 0.0187 -0.5526 -0.0433 0.0001 -0.0178 0.6592 -0.0368 0.0296 0.0211 -0.0887 -0.0024 0.0764 0.0737 -0.2463 -0.0377 0.0767 -0.0013 0.0236 442. (0.00195) RY*( 2) C 22 s( 0.15%)p99.99( 96.65%)d21.15( 3.20%) -0.0000 -0.0129 0.0340 0.0076 0.0113 -0.0002 -0.0272 -0.0006 -0.0052 -0.0281 -0.7730 0.0618 0.1393 -0.0166 -0.5755 0.0945 0.0621 0.0021 0.0293 0.0020 0.0251 -0.1111 0.0858 0.0788 0.0016 0.0039 0.0675 443. (0.00110) RY*( 3) C 22 s( 0.31%)p99.99( 80.30%)d62.96( 19.40%) -0.0000 -0.0011 0.0481 0.0264 0.0085 0.0093 -0.7199 -0.3225 -0.0461 0.0028 -0.1782 -0.0661 0.0154 -0.0051 0.3332 0.1752 -0.0194 -0.0412 -0.1539 -0.2004 -0.0483 -0.1805 0.1368 -0.1190 0.0995 0.2245 0.0195 444. (0.00074) RY*( 4) C 22 s( 47.51%)p 0.15( 7.20%)d 0.95( 45.29%) 0.0000 -0.0060 0.6880 0.0160 -0.0383 0.0012 0.1215 0.0840 -0.0587 -0.0083 0.0030 0.0870 0.0205 0.0063 0.1644 -0.0004 -0.1078 -0.1414 0.2141 0.2937 -0.1204 -0.4516 0.2803 0.0063 -0.0268 -0.0337 -0.0438 445. (0.00053) RY*( 5) C 22 s( 0.66%)p65.61( 43.50%)d84.22( 55.84%) -0.0000 -0.0021 0.0734 -0.0225 -0.0270 0.0090 0.3873 -0.4471 0.0925 0.0030 0.1063 -0.0869 0.0590 -0.0021 -0.1145 0.2014 -0.0198 -0.5151 -0.2873 -0.1844 -0.2568 0.0947 0.1228 0.1633 0.0544 0.2155 0.1024 446. (0.00038) RY*( 6) C 22 s( 15.94%)p 2.05( 32.72%)d 3.22( 51.34%) 0.0000 -0.0042 0.3976 0.0353 0.0009 0.0049 -0.0807 -0.0127 0.0015 -0.0122 0.0243 -0.2575 0.3790 0.0047 -0.0889 -0.1946 0.2532 0.1584 -0.2348 0.0343 -0.1082 0.1775 -0.3353 0.0434 -0.1904 0.2248 -0.4331 447. (0.00030) RY*( 7) C 22 s( 17.14%)p 0.60( 10.33%)d 4.23( 72.53%) 0.0000 -0.0170 0.3998 0.1049 -0.0161 0.0076 -0.0113 -0.0264 -0.0081 -0.0209 0.0102 0.1283 -0.0716 0.0093 -0.1315 0.2461 -0.0475 -0.0235 0.0169 -0.0686 0.0513 0.4335 -0.1523 -0.6167 0.2822 -0.1860 0.1068 448. (0.00021) RY*( 8) C 22 s( 14.82%)p 2.26( 33.43%)d 3.49( 51.75%) -0.0000 -0.0142 -0.2362 0.3018 -0.0340 -0.0011 0.0927 0.0198 0.0717 0.0136 0.0273 0.2402 0.0206 0.0098 0.0518 0.4255 0.2780 0.1407 0.1154 0.4450 -0.1449 0.0630 0.1169 -0.1223 0.0218 0.4533 -0.1635 449. (0.00008) RY*( 9) C 22 s( 0.11%)p99.99( 27.52%)d99.99( 72.36%) 450. (0.00009) RY*(10) C 22 s( 26.65%)p 1.07( 28.64%)d 1.68( 44.71%) 451. (0.00004) RY*(11) C 22 s( 36.28%)p 0.67( 24.40%)d 1.08( 39.32%) 452. (0.00004) RY*(12) C 22 s( 10.38%)p 3.34( 34.70%)d 5.29( 54.92%) 453. (0.00002) RY*(13) C 22 s( 7.07%)p10.50( 74.21%)d 2.65( 18.73%) 454. (0.00002) RY*(14) C 22 s( 6.82%)p 5.35( 36.43%)d 8.33( 56.75%) 455. (0.00003) RY*(15) C 22 s( 1.61%)p49.11( 78.93%)d12.11( 19.46%) 456. (0.00002) RY*(16) C 22 s( 12.00%)p 3.91( 46.89%)d 3.43( 41.12%) 457. (0.00002) RY*(17) C 22 s( 10.88%)p 1.93( 20.97%)d 6.26( 68.15%) 458. (0.00000) RY*(18) C 22 s( 4.18%)p 6.72( 28.12%)d16.19( 67.70%) 459. (0.00000) RY*(19) C 22 s( 0.98%)p78.24( 76.90%)d22.51( 22.12%) 460. (0.00000) RY*(20) C 22 s( 0.70%)p17.12( 11.97%)d99.99( 87.33%) 461. (0.00000) RY*(21) C 22 s( 1.10%)p 9.30( 10.22%)d80.67( 88.68%) 462. (0.00000) RY*(22) C 22 s( 84.78%)p 0.06( 5.00%)d 0.12( 10.22%) 463. (0.00053) RY*( 1) H 23 s( 99.32%)p 0.01( 0.68%) -0.0019 0.9966 0.0021 0.0564 0.0435 -0.0411 464. (0.00021) RY*( 2) H 23 s( 2.55%)p38.20( 97.45%) 0.0019 -0.0747 0.1412 0.9021 0.2162 -0.3376 465. (0.00015) RY*( 3) H 23 s( 78.65%)p 0.27( 21.35%) 0.0060 0.0149 0.8867 0.0328 0.0089 0.4608 466. (0.00004) RY*( 4) H 23 s( 0.10%)p99.99( 99.90%) 467. (0.00005) RY*( 5) H 23 s( 19.41%)p 4.15( 80.59%) 468. (0.00049) RY*( 1) H 24 s( 99.13%)p 0.01( 0.87%) -0.0026 0.9956 -0.0078 -0.0019 -0.0551 -0.0751 469. (0.00021) RY*( 2) H 24 s( 0.35%)p99.99( 99.65%) 0.0001 -0.0133 0.0574 0.8937 0.2350 -0.3776 470. (0.00018) RY*( 3) H 24 s( 92.68%)p 0.08( 7.32%) 0.0044 0.0308 0.9622 0.0324 0.0632 0.2611 471. (0.00005) RY*( 4) H 24 s( 0.12%)p99.99( 99.88%) 472. (0.00004) RY*( 5) H 24 s( 7.76%)p11.88( 92.24%) 473. (0.00050) RY*( 1) H 25 s( 98.74%)p 0.01( 1.26%) 0.0029 0.9936 0.0080 -0.0157 0.1086 0.0242 474. (0.00022) RY*( 2) H 25 s( 0.09%)p99.99( 99.91%) -0.0000 -0.0022 0.0292 0.8921 0.2332 -0.3859 475. (0.00016) RY*( 3) H 25 s( 93.96%)p 0.06( 6.04%) 0.0040 -0.0351 0.9687 -0.0757 0.2307 0.0379 476. (0.00004) RY*( 4) H 25 s( 7.12%)p13.05( 92.88%) 477. (0.00005) RY*( 5) H 25 s( 0.14%)p99.99( 99.86%) 478. (0.00057) RY*( 1) H 26 s( 99.60%)p 0.00( 0.40%) 0.0021 0.9980 0.0017 -0.0110 0.0536 -0.0319 479. (0.00021) RY*( 2) H 26 s( 2.35%)p41.62( 97.65%) 0.0003 -0.0160 0.1523 0.8784 0.2488 -0.3783 480. (0.00016) RY*( 3) H 26 s( 93.91%)p 0.06( 6.09%) 0.0031 -0.0103 0.9690 -0.2228 0.0637 -0.0847 481. (0.00005) RY*( 4) H 26 s( 1.78%)p55.20( 98.22%) 482. (0.00004) RY*( 5) H 26 s( 2.40%)p40.64( 97.60%) 483. (0.00131) RY*( 1) H 27 s( 99.30%)p 0.01( 0.70%) 0.0023 0.9965 0.0018 -0.0280 -0.0279 -0.0741 484. (0.00023) RY*( 2) H 27 s( 45.38%)p 1.20( 54.62%) 0.0014 -0.0091 0.6736 0.5890 0.1952 -0.4014 485. (0.00021) RY*( 3) H 27 s( 49.15%)p 1.03( 50.85%) 0.0020 -0.0204 0.7008 -0.6728 -0.2219 0.0813 486. (0.00006) RY*( 4) H 27 s( 6.03%)p15.59( 93.97%) 487. (0.00004) RY*( 5) H 27 s( 0.17%)p99.99( 99.83%) 488. (0.00218) RY*( 1) H 28 s( 99.25%)p 0.01( 0.75%) -0.0047 0.9963 0.0002 0.0163 0.0844 -0.0083 489. (0.00032) RY*( 2) H 28 s( 47.80%)p 1.09( 52.20%) 0.0016 -0.0060 0.6914 0.1102 -0.0231 -0.7136 490. (0.00020) RY*( 3) H 28 s( 45.79%)p 1.18( 54.21%) 0.0030 0.0321 0.6759 0.0039 -0.3153 0.6654 491. (0.00006) RY*( 4) H 28 s( 0.42%)p99.99( 99.58%) 492. (0.00004) RY*( 5) H 28 s( 6.76%)p13.79( 93.24%) 493. (0.00122) RY*( 1) H 29 s( 99.01%)p 0.01( 0.99%) -0.0040 0.9950 0.0027 0.0366 -0.0226 0.0899 494. (0.00017) RY*( 2) H 29 s( 4.99%)p19.06( 95.01%) -0.0004 -0.0010 0.2233 0.9016 0.1988 -0.3128 495. (0.00017) RY*( 3) H 29 s( 43.21%)p 1.31( 56.79%) -0.0033 -0.0375 0.6562 0.0624 -0.7276 0.1860 496. (0.00008) RY*( 4) H 29 s( 42.75%)p 1.34( 57.25%) 497. (0.00004) RY*( 5) H 29 s( 10.07%)p 8.93( 89.93%) 498. (0.00095) RY*( 1) H 30 s( 97.76%)p 0.02( 2.24%) -0.0040 0.9887 0.0009 0.0748 -0.1286 -0.0173 499. (0.00016) RY*( 2) H 30 s( 6.50%)p14.39( 93.50%) 0.0015 -0.0254 0.2536 0.9081 0.3309 0.0288 500. (0.00013) RY*( 3) H 30 s( 55.75%)p 0.79( 44.25%) -0.0000 -0.0099 0.7466 -0.1424 -0.2350 0.6058 501. (0.00006) RY*( 4) H 30 s( 4.02%)p23.90( 95.98%) 502. (0.00007) RY*( 5) H 30 s( 36.00%)p 1.78( 64.00%) 503. (0.00507) RY*( 1) O 31 s( 1.73%)p56.20( 96.98%)d 0.75( 1.30%) 0.0000 -0.0004 0.1277 -0.0307 0.0006 0.0135 -0.8834 -0.0068 0.0139 0.0097 -0.2760 -0.0155 0.0075 -0.0077 0.3353 -0.0023 -0.0023 0.0325 0.0724 -0.0140 -0.0113 -0.0216 -0.0359 -0.0184 -0.0612 -0.0108 0.0198 504. (0.00061) RY*( 2) O 31 s( 0.96%)p98.36( 94.28%)d 4.96( 4.76%) 0.0000 -0.0003 0.0972 -0.0121 0.0000 0.0003 0.2427 0.0407 0.0025 0.0008 0.3331 0.0176 -0.0036 0.0085 0.8766 0.0489 0.0008 0.0506 -0.0196 -0.0222 0.0633 0.0592 -0.0938 -0.1280 0.0865 -0.0308 0.0551 505. (0.00057) RY*( 3) O 31 s( 44.11%)p 1.19( 52.31%)d 0.08( 3.58%) 0.0000 -0.0038 0.6459 -0.1542 -0.0063 0.0076 0.3075 0.0618 0.0305 0.0044 -0.5623 -0.3135 -0.0056 -0.0029 0.0778 0.0552 0.0118 -0.0436 0.0344 -0.0003 -0.0135 0.0307 0.0229 0.1560 0.0003 -0.0762 0.0311 506. (0.00023) RY*( 4) O 31 s( 20.12%)p 1.60( 32.10%)d 2.37( 47.78%) -0.0000 -0.0092 -0.2997 0.3335 -0.0095 -0.0218 0.1483 0.1378 -0.0653 -0.0306 -0.5113 -0.0094 0.0022 0.0153 0.1083 0.0246 0.0155 0.3343 -0.1447 0.0377 -0.0043 -0.2596 0.0879 -0.5068 0.1003 0.0224 -0.0344 507. (0.00009) RY*( 5) O 31 s( 8.72%)p 1.72( 14.97%)d 8.75( 76.31%) 508. (0.00009) RY*( 6) O 31 s( 17.74%)p 1.30( 23.05%)d 3.34( 59.21%) 509. (0.00002) RY*( 7) O 31 s( 3.44%)p19.51( 67.05%)d 8.59( 29.51%) 510. (0.00003) RY*( 8) O 31 s( 4.13%)p11.39( 47.05%)d11.82( 48.82%) 511. (0.00002) RY*( 9) O 31 s( 63.86%)p 0.16( 10.08%)d 0.41( 26.06%) 512. (0.00002) RY*(10) O 31 s( 15.60%)p 3.35( 52.28%)d 2.06( 32.12%) 513. (0.00002) RY*(11) O 31 s( 2.47%)p31.39( 77.48%)d 8.12( 20.05%) 514. (0.00000) RY*(12) O 31 s( 0.07%)p99.99( 98.63%)d17.55( 1.29%) 515. (0.00000) RY*(13) O 31 s( 4.94%)p16.03( 79.15%)d 3.22( 15.91%) 516. (0.00000) RY*(14) O 31 s( 0.55%)p 8.37( 4.64%)d99.99( 94.81%) 517. (0.00000) RY*(15) O 31 s( 7.58%)p 3.78( 28.66%)d 8.41( 63.76%) 518. (0.00000) RY*(16) O 31 s( 0.04%)p26.43( 1.03%)d99.99( 98.93%) 519. (0.00000) RY*(17) O 31 s( 2.29%)p 6.79( 15.57%)d35.86( 82.14%) 520. (0.00000) RY*(18) O 31 s( 1.42%)p 1.12( 1.60%)d68.11( 96.98%) 521. (0.00000) RY*(19) O 31 s( 99.82%)p 0.00( 0.15%)d 0.00( 0.03%) 522. (0.00000) RY*(20) O 31 s( 0.21%)p28.85( 5.96%)d99.99( 93.83%) 523. (0.00000) RY*(21) O 31 s( 0.13%)p99.99( 96.92%)d23.13( 2.95%) 524. (0.00000) RY*(22) O 31 s( 0.13%)p 9.94( 1.30%)d99.99( 98.57%) 525. (0.00150) RY*( 1) H 32 s( 98.39%)p 0.02( 1.61%) -0.0026 0.9919 -0.0009 0.1141 0.0274 -0.0481 526. (0.00012) RY*( 2) H 32 s( 55.56%)p 0.80( 44.44%) 0.0059 -0.0139 0.7452 0.2307 -0.6168 -0.1038 527. (0.00012) RY*( 3) H 32 s( 0.48%)p99.99( 99.52%) 0.0003 -0.0017 0.0691 0.3843 0.0728 0.9177 528. (0.00008) RY*( 4) H 32 s( 22.24%)p 3.50( 77.76%) 529. (0.00003) RY*( 5) H 32 s( 23.36%)p 3.28( 76.64%) 530. (0.00082) RY*( 1) H 33 s( 93.15%)p 0.07( 6.85%) -0.0033 0.9651 0.0029 0.1802 -0.0784 -0.1729 531. (0.00012) RY*( 2) H 33 s( 21.59%)p 3.63( 78.41%) 0.0019 -0.1230 0.4480 0.8620 0.1131 0.1682 532. (0.00012) RY*( 3) H 33 s( 4.90%)p19.40( 95.10%) -0.0020 0.0528 0.2150 -0.1067 -0.7986 0.5494 533. (0.00006) RY*( 4) H 33 s( 75.19%)p 0.33( 24.81%) 534. (0.00003) RY*( 5) H 33 s( 5.20%)p18.24( 94.80%) 535. (0.00082) RY*( 1) H 34 s( 96.79%)p 0.03( 3.21%) -0.0034 0.9838 -0.0019 0.1315 -0.0407 0.1149 536. (0.00012) RY*( 2) H 34 s( 0.84%)p99.99( 99.16%) 0.0017 0.0836 0.0370 -0.9192 -0.3073 0.2288 537. (0.00011) RY*( 3) H 34 s( 20.35%)p 3.91( 79.65%) -0.0003 0.0047 0.4511 0.1506 -0.7441 -0.4691 538. (0.00007) RY*( 4) H 34 s( 75.36%)p 0.33( 24.64%) 539. (0.00003) RY*( 5) H 34 s( 6.68%)p13.96( 93.32%) 540. (0.05600) BD*( 1) C 1 - C 2 ( 48.77%) 0.6983* C 1 s( 28.31%)p 2.53( 71.54%)d 0.01( 0.15%) -0.0002 -0.5320 0.0093 -0.0035 -0.0002 -0.8134 0.0067 0.0140 0.0013 0.1846 -0.0064 0.0005 0.0005 0.1391 0.0012 -0.0024 -0.0002 0.0123 -0.0004 0.0098 -0.0005 -0.0034 0.0008 -0.0312 0.0028 0.0162 0.0000 ( 51.23%) -0.7158* C 2 s( 34.60%)p 1.89( 65.36%)d 0.00( 0.04%) -0.0000 -0.5881 -0.0138 0.0023 0.0003 0.7855 0.0039 -0.0058 -0.0053 -0.1399 -0.0145 0.0085 -0.0011 -0.1292 0.0060 -0.0006 0.0018 0.0065 -0.0011 0.0032 -0.0010 -0.0041 0.0011 -0.0162 0.0023 0.0059 -0.0006 541. (0.00443) BD*( 1) C 1 - H 32 ( 38.75%) 0.6225* C 1 s( 24.80%)p 3.03( 75.13%)d 0.00( 0.07%) 0.0001 -0.4979 -0.0048 0.0007 -0.0003 0.4494 -0.0073 0.0069 0.0002 0.7092 0.0115 0.0028 0.0002 -0.2148 -0.0009 -0.0013 0.0004 -0.0167 -0.0051 0.0065 0.0004 0.0100 0.0021 0.0106 0.0040 0.0128 0.0012 ( 61.25%) -0.7827* H 32 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0012 -0.0004 -0.0071 -0.0134 0.0044 542. (0.00550) BD*( 1) C 1 - H 33 ( 39.14%) 0.6256* C 1 s( 23.11%)p 3.32( 76.78%)d 0.00( 0.11%) 0.0001 -0.4807 -0.0033 0.0009 0.0002 0.0705 -0.0152 0.0028 -0.0011 -0.5798 -0.0036 -0.0012 -0.0007 -0.6530 0.0011 -0.0017 -0.0008 -0.0014 0.0014 -0.0050 0.0036 -0.0291 -0.0014 0.0110 0.0026 -0.0068 -0.0035 ( 60.86%) -0.7801* H 33 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0005 -0.0002 -0.0011 0.0099 0.0107 543. (0.00574) BD*( 1) C 1 - H 34 ( 39.51%) 0.6286* C 1 s( 23.75%)p 3.21( 76.15%)d 0.00( 0.10%) 0.0001 -0.4873 -0.0021 -0.0002 0.0002 0.3594 -0.0140 0.0042 -0.0004 -0.3542 -0.0023 -0.0007 0.0008 0.7117 0.0057 0.0003 0.0010 0.0097 -0.0001 -0.0099 -0.0059 0.0203 0.0012 0.0020 0.0002 -0.0195 -0.0006 ( 60.49%) -0.7777* H 34 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0009 -0.0002 -0.0070 0.0063 -0.0118 544. (0.07210) BD*( 1) C 2 - C 3 ( 52.16%) 0.7222* C 2 s( 34.47%)p 1.90( 65.49%)d 0.00( 0.04%) 0.0002 0.5868 0.0182 0.0037 0.0014 0.4819 0.0104 -0.0073 -0.0049 0.5531 0.0037 -0.0096 -0.0024 -0.3411 -0.0009 0.0054 0.0015 0.0162 -0.0017 -0.0066 0.0025 -0.0063 0.0041 -0.0036 0.0001 0.0002 0.0033 ( 47.84%) -0.6917* C 3 s( 26.12%)p 2.82( 73.75%)d 0.00( 0.13%) 0.0001 0.5111 0.0025 -0.0025 0.0001 -0.4491 0.0073 0.0041 0.0032 -0.6175 -0.0050 0.0037 -0.0006 0.3929 -0.0007 -0.0015 0.0014 0.0234 0.0000 -0.0132 -0.0003 -0.0213 0.0019 -0.0069 -0.0007 -0.0084 0.0020 545. (0.01483) BD*( 1) C 2 - O 31 ( 66.00%) 0.8124* C 2 s( 30.97%)p 2.23( 68.91%)d 0.00( 0.12%) -0.0001 -0.5543 0.0490 0.0012 0.0022 -0.3235 0.0180 0.0015 -0.0007 0.7263 -0.0585 -0.0057 0.0030 -0.2297 0.0185 0.0023 -0.0010 0.0210 -0.0031 -0.0078 -0.0006 0.0119 -0.0054 0.0191 -0.0023 0.0110 -0.0053 ( 34.00%) -0.5831* O 31 s( 43.56%)p 1.28( 55.95%)d 0.01( 0.49%) -0.0000 -0.6599 0.0089 0.0035 0.0001 0.2861 -0.0084 0.0002 -0.0004 -0.6647 0.0133 -0.0013 0.0016 0.1885 -0.0030 0.0006 -0.0005 0.0417 0.0023 -0.0133 -0.0007 0.0272 0.0015 0.0398 0.0020 0.0259 0.0017 546. (0.09260) BD*( 2) C 2 - O 31 ( 67.64%) 0.8224* C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0001 -0.0045 0.0006 -0.0027 -0.0006 0.2116 0.0071 0.0003 0.0019 0.3757 0.0112 0.0091 0.0064 0.9007 0.0257 0.0158 0.0118 -0.0011 -0.0003 0.0157 0.0020 -0.0270 -0.0046 0.0159 0.0026 0.0150 0.0006 ( 32.36%) -0.5689* O 31 s( 0.01%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 -0.0071 -0.0021 -0.0015 0.0001 0.2120 -0.0041 -0.0004 -0.0003 0.3558 -0.0062 0.0002 -0.0006 0.9078 -0.0141 0.0027 -0.0030 0.0036 0.0000 -0.0262 0.0002 0.0452 0.0001 -0.0248 -0.0002 -0.0268 0.0001 547. (0.01533) BD*( 1) C 3 - C 4 ( 48.50%) 0.6964* C 3 s( 30.22%)p 2.31( 69.70%)d 0.00( 0.08%) -0.0002 -0.5494 -0.0204 0.0025 -0.0003 -0.8245 0.0070 0.0055 -0.0010 0.1272 0.0004 0.0005 0.0003 -0.0285 -0.0087 0.0006 -0.0008 0.0091 0.0015 -0.0025 -0.0004 0.0039 -0.0026 -0.0204 -0.0042 0.0147 0.0009 ( 51.50%) -0.7176* C 4 s( 32.62%)p 2.06( 67.32%)d 0.00( 0.06%) -0.0000 -0.5711 -0.0116 0.0002 0.0004 0.8047 -0.0058 0.0012 -0.0020 -0.1516 -0.0136 -0.0026 0.0005 0.0476 -0.0106 -0.0003 0.0010 0.0085 0.0024 0.0011 -0.0010 -0.0017 0.0013 -0.0092 -0.0085 0.0187 -0.0028 548. (0.01874) BD*( 1) C 3 - H 29 ( 38.84%) 0.6233* C 3 s( 20.62%)p 3.84( 79.27%)d 0.01( 0.10%) -0.0002 0.4540 -0.0080 0.0056 -0.0001 -0.2680 -0.0055 -0.0039 0.0014 0.0301 -0.0114 0.0023 -0.0009 -0.8484 -0.0019 -0.0081 -0.0008 0.0037 -0.0026 0.0197 -0.0003 0.0041 -0.0022 0.0010 0.0001 0.0242 0.0050 ( 61.16%) -0.7820* H 29 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0025 -0.0001 0.0055 -0.0008 0.0139 549. (0.01339) BD*( 1) C 3 - H 30 ( 38.63%) 0.6215* C 3 s( 23.07%)p 3.33( 76.84%)d 0.00( 0.08%) 0.0002 -0.4802 0.0101 0.0001 0.0005 0.2121 -0.0005 0.0003 0.0002 -0.7746 -0.0010 -0.0001 -0.0003 -0.3512 -0.0097 -0.0014 -0.0014 0.0112 0.0018 0.0095 -0.0027 -0.0168 -0.0035 0.0171 0.0040 0.0032 0.0028 ( 61.37%) -0.7834* H 30 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0020 -0.0003 -0.0033 0.0134 0.0047 550. (0.02079) BD*( 1) C 4 - C 5 ( 51.20%) 0.7156* C 4 s( 39.89%)p 1.50( 60.01%)d 0.00( 0.10%) 0.0002 0.6314 0.0139 -0.0004 0.0012 0.5387 -0.0119 0.0006 0.0016 0.5312 0.0036 0.0027 0.0027 0.1659 -0.0008 0.0006 0.0021 0.0209 0.0085 0.0088 0.0013 0.0090 0.0009 -0.0015 -0.0002 -0.0186 0.0018 ( 48.80%) -0.6986* C 5 s( 37.56%)p 1.66( 62.39%)d 0.00( 0.06%) 0.0000 0.6127 0.0129 0.0006 -0.0000 -0.5746 0.0121 -0.0001 -0.0043 -0.5149 0.0154 -0.0039 -0.0023 -0.1676 0.0060 -0.0006 -0.0018 0.0117 0.0124 0.0082 0.0015 0.0029 0.0021 0.0008 0.0018 -0.0137 0.0008 551. (0.09807) BD*( 2) C 4 - C 5 ( 50.87%) 0.7132* C 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0001 -0.0059 -0.0014 -0.0017 0.0000 -0.0991 -0.0016 0.0007 -0.0001 -0.1968 -0.0059 -0.0002 0.0002 0.9749 0.0108 0.0032 0.0014 -0.0056 -0.0004 0.0154 0.0032 0.0176 0.0012 0.0043 -0.0017 0.0099 0.0007 ( 49.13%) -0.7009* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0002 0.0001 -0.0000 0.0000 -0.1326 -0.0013 -0.0090 -0.0004 -0.1700 -0.0063 -0.0007 -0.0004 0.9760 0.0152 0.0124 -0.0016 0.0041 0.0021 -0.0131 -0.0048 -0.0089 -0.0062 -0.0018 0.0006 -0.0066 -0.0027 552. (0.01707) BD*( 1) C 4 - H 28 ( 39.18%) 0.6259* C 4 s( 27.42%)p 2.64( 72.50%)d 0.00( 0.08%) -0.0004 0.5232 -0.0210 0.0005 -0.0007 0.2271 0.0057 -0.0005 -0.0011 -0.8090 -0.0005 0.0039 0.0020 -0.1371 0.0021 0.0016 -0.0004 -0.0139 -0.0030 0.0002 -0.0023 0.0088 -0.0007 -0.0128 -0.0080 -0.0168 0.0023 ( 60.82%) -0.7799* H 28 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0035 0.0010 -0.0051 0.0159 0.0019 553. (0.03437) BD*( 1) C 5 - C 6 ( 50.05%) 0.7074* C 5 s( 31.33%)p 2.19( 68.61%)d 0.00( 0.07%) -0.0001 0.5597 -0.0056 -0.0011 0.0002 0.7907 0.0087 -0.0063 0.0010 -0.2374 0.0026 -0.0001 0.0014 0.0661 0.0065 -0.0019 0.0000 -0.0099 -0.0045 0.0049 -0.0002 0.0036 -0.0028 0.0105 0.0099 -0.0170 0.0023 ( 49.95%) -0.7068* C 6 s( 32.04%)p 2.12( 67.91%)d 0.00( 0.05%) 0.0001 0.5660 -0.0059 -0.0009 -0.0001 -0.7850 -0.0186 0.0064 0.0004 0.2429 0.0076 -0.0003 -0.0009 -0.0580 -0.0010 0.0005 -0.0001 -0.0070 -0.0072 0.0009 0.0026 -0.0054 0.0036 0.0100 0.0092 -0.0130 -0.0012 554. (0.03671) BD*( 1) C 5 - C 17 ( 50.38%) 0.7098* C 5 s( 30.99%)p 2.22( 68.94%)d 0.00( 0.06%) 0.0000 0.5567 -0.0058 0.0004 -0.0001 -0.1624 0.0018 -0.0010 0.0002 0.8055 0.0099 -0.0080 -0.0018 0.1185 -0.0024 -0.0014 0.0009 -0.0059 -0.0033 0.0001 -0.0026 0.0056 0.0009 -0.0115 -0.0109 -0.0174 0.0024 ( 49.62%) -0.7044* C 17 s( 32.01%)p 2.12( 67.94%)d 0.00( 0.05%) 0.0001 0.5657 -0.0101 -0.0005 0.0002 0.1596 0.0052 -0.0008 -0.0008 -0.7993 -0.0219 0.0043 0.0007 -0.1207 -0.0035 0.0007 0.0001 -0.0078 -0.0017 0.0040 -0.0054 0.0047 0.0014 -0.0156 -0.0061 -0.0063 -0.0071 555. (0.02455) BD*( 1) C 6 - C 7 ( 48.96%) 0.6997* C 6 s( 34.05%)p 1.94( 65.89%)d 0.00( 0.06%) 0.0000 -0.5835 -0.0045 0.0001 0.0003 -0.1722 -0.0105 -0.0034 -0.0006 0.7281 -0.0063 0.0035 0.0016 -0.3144 0.0108 0.0000 -0.0019 0.0049 0.0043 -0.0030 -0.0024 0.0152 0.0039 0.0069 0.0117 0.0118 -0.0025 ( 51.04%) -0.7144* C 7 s( 35.62%)p 1.80( 64.27%)d 0.00( 0.11%) -0.0001 -0.5968 -0.0027 0.0018 -0.0013 0.2126 -0.0232 0.0003 -0.0021 -0.6996 0.0005 0.0051 -0.0018 0.3278 0.0030 -0.0041 0.0009 0.0032 0.0052 -0.0002 -0.0037 0.0241 0.0002 0.0129 0.0081 0.0154 -0.0041 556. (0.02435) BD*( 1) C 6 - C 11 ( 49.06%) 0.7004* C 6 s( 33.81%)p 1.96( 66.12%)d 0.00( 0.07%) 0.0000 -0.5815 -0.0036 -0.0007 -0.0004 -0.5919 -0.0036 -0.0027 -0.0021 -0.4981 0.0108 0.0008 -0.0010 0.2501 -0.0108 0.0002 0.0017 -0.0080 -0.0126 0.0074 0.0054 0.0116 -0.0002 -0.0043 -0.0002 0.0152 -0.0021 ( 50.94%) -0.7137* C 11 s( 35.69%)p 1.80( 64.20%)d 0.00( 0.10%) -0.0001 -0.5974 -0.0039 -0.0010 -0.0010 0.6078 -0.0166 -0.0027 0.0002 0.4456 0.0118 -0.0049 0.0025 -0.2713 -0.0054 0.0037 -0.0012 -0.0154 -0.0089 0.0102 0.0039 0.0175 -0.0027 -0.0017 -0.0018 0.0168 -0.0028 557. (0.36260) BD*( 2) C 6 - C 11 ( 49.44%) 0.7032* C 6 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.02%) -0.0000 0.0057 0.0056 -0.0009 -0.0006 -0.0530 -0.0026 -0.0028 0.0003 -0.4026 -0.0049 0.0038 0.0006 -0.9136 0.0020 -0.0030 0.0009 -0.0051 -0.0035 -0.0121 -0.0045 -0.0025 -0.0022 0.0010 0.0002 0.0015 0.0041 ( 50.56%) -0.7110* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0001 0.0063 0.0019 -0.0000 0.0002 -0.0822 -0.0003 -0.0017 -0.0010 -0.4274 -0.0024 0.0000 -0.0022 -0.9001 -0.0065 -0.0049 -0.0039 0.0042 0.0005 0.0037 0.0017 0.0103 0.0021 -0.0063 -0.0007 -0.0123 -0.0017 558. (0.01534) BD*( 1) C 7 - C 8 ( 49.78%) 0.7055* C 7 s( 35.90%)p 1.78( 64.00%)d 0.00( 0.10%) -0.0000 -0.5989 -0.0186 -0.0001 0.0002 -0.7543 0.0037 0.0068 -0.0013 0.2571 -0.0405 0.0015 -0.0008 -0.0534 0.0175 -0.0016 0.0006 0.0060 0.0066 0.0024 -0.0029 0.0089 -0.0057 -0.0187 -0.0062 0.0201 -0.0012 ( 50.22%) -0.7087* C 8 s( 35.91%)p 1.78( 63.98%)d 0.00( 0.11%) -0.0001 -0.5992 0.0088 -0.0010 -0.0009 0.7676 -0.0282 0.0092 0.0017 -0.2169 -0.0296 -0.0072 -0.0025 0.0375 0.0170 0.0030 0.0010 0.0150 0.0037 -0.0023 -0.0015 0.0116 -0.0069 -0.0136 -0.0077 0.0208 -0.0017 559. (0.31986) BD*( 2) C 7 - C 8 ( 50.17%) 0.7083* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 0.0048 -0.0006 0.0005 0.0006 0.0828 0.0039 0.0015 0.0008 0.4397 0.0056 0.0057 0.0004 0.8940 0.0079 0.0125 0.0005 0.0065 0.0024 0.0117 0.0064 0.0032 -0.0017 -0.0029 0.0024 -0.0056 0.0002 ( 49.83%) -0.7059* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0010 -0.0000 0.0017 0.0001 0.0777 0.0012 -0.0020 -0.0002 0.4327 0.0069 -0.0052 0.0004 0.8978 0.0148 -0.0111 0.0014 -0.0033 -0.0018 -0.0092 -0.0042 0.0086 0.0020 -0.0060 -0.0013 -0.0073 -0.0014 560. (0.01439) BD*( 1) C 7 - H 16 ( 39.24%) 0.6264* C 7 s( 28.34%)p 2.53( 71.61%)d 0.00( 0.05%) -0.0004 0.5321 -0.0170 0.0015 -0.0010 -0.6136 -0.0119 0.0005 0.0024 -0.4996 -0.0036 -0.0011 0.0002 0.2998 0.0016 0.0016 -0.0003 0.0124 0.0090 -0.0079 -0.0050 -0.0071 -0.0016 0.0054 0.0000 -0.0074 -0.0001 ( 60.76%) -0.7795* H 16 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0016 0.0005 0.0148 0.0112 -0.0072 561. (0.01650) BD*( 1) C 8 - C 9 ( 49.95%) 0.7067* C 8 s( 35.76%)p 1.79( 64.13%)d 0.00( 0.11%) -0.0001 -0.5978 0.0127 0.0025 0.0006 -0.6061 0.0415 -0.0044 0.0006 -0.4476 -0.0167 -0.0097 -0.0024 0.2675 0.0046 0.0044 0.0010 -0.0150 -0.0089 0.0103 0.0037 0.0191 -0.0039 -0.0009 -0.0022 0.0168 -0.0037 ( 50.05%) -0.7075* C 9 s( 35.68%)p 1.80( 64.21%)d 0.00( 0.11%) -0.0000 -0.5972 0.0109 0.0010 -0.0000 0.5662 0.0128 0.0128 0.0022 0.4935 -0.0399 0.0032 -0.0004 -0.2751 0.0177 -0.0031 0.0000 -0.0134 -0.0097 0.0109 0.0035 0.0152 -0.0024 -0.0103 0.0014 0.0187 -0.0043 562. (0.01406) BD*( 1) C 8 - H 15 ( 39.66%) 0.6298* C 8 s( 28.20%)p 2.54( 71.76%)d 0.00( 0.04%) -0.0004 0.5307 0.0179 0.0014 -0.0003 0.1846 0.0036 -0.0010 -0.0003 -0.7505 -0.0140 0.0010 0.0017 0.3464 0.0067 -0.0011 -0.0010 -0.0057 -0.0041 0.0030 0.0021 -0.0110 -0.0052 -0.0124 -0.0079 -0.0032 -0.0011 ( 60.34%) -0.7768* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0010 -0.0043 0.0179 -0.0084 563. (0.01650) BD*( 1) C 9 - C 10 ( 50.07%) 0.7076* C 9 s( 35.69%)p 1.80( 64.20%)d 0.00( 0.11%) 0.0000 0.5973 -0.0109 -0.0009 0.0001 -0.1511 -0.0352 -0.0080 -0.0020 0.7167 -0.0250 0.0094 0.0011 -0.3213 0.0145 -0.0039 -0.0004 -0.0121 -0.0021 0.0029 0.0025 -0.0212 -0.0005 -0.0088 -0.0098 -0.0175 0.0049 ( 49.93%) -0.7066* C 10 s( 35.79%)p 1.79( 64.10%)d 0.00( 0.11%) 0.0001 0.5981 -0.0129 -0.0022 -0.0005 0.2095 -0.0435 -0.0028 -0.0020 -0.7082 0.0103 -0.0099 -0.0017 0.3056 -0.0009 0.0048 0.0011 -0.0041 -0.0046 -0.0004 0.0037 -0.0234 0.0013 -0.0135 -0.0075 -0.0157 0.0049 564. (0.33826) BD*( 2) C 9 - C 10 ( 49.90%) 0.7064* C 9 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0011 0.0003 0.0007 0.0003 -0.0744 -0.0013 0.0010 -0.0002 -0.4200 -0.0083 0.0064 -0.0005 -0.9040 -0.0171 0.0142 -0.0011 0.0043 0.0005 0.0111 0.0022 -0.0071 -0.0040 0.0046 0.0025 0.0049 0.0036 ( 50.10%) -0.7078* C 10 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0007 0.0001 0.0014 0.0001 -0.0800 -0.0012 0.0012 -0.0002 -0.4150 -0.0068 0.0067 0.0004 -0.9058 -0.0153 0.0148 0.0006 0.0036 0.0001 0.0055 -0.0008 0.0083 0.0041 -0.0048 -0.0022 -0.0096 -0.0042 565. (0.01409) BD*( 1) C 9 - H 14 ( 39.71%) 0.6302* C 9 s( 28.49%)p 2.51( 71.46%)d 0.00( 0.04%) 0.0004 -0.5335 -0.0181 -0.0017 0.0002 -0.8053 -0.0151 0.0018 0.0019 0.2516 0.0045 -0.0007 -0.0007 -0.0500 -0.0011 0.0004 0.0001 0.0092 0.0056 -0.0025 -0.0013 -0.0010 -0.0010 -0.0134 -0.0079 0.0076 0.0044 ( 60.29%) -0.7765* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0006 -0.0009 0.0194 -0.0060 0.0013 566. (0.01519) BD*( 1) C 10 - C 11 ( 50.26%) 0.7089* C 10 s( 35.88%)p 1.78( 64.01%)d 0.00( 0.11%) 0.0001 0.5989 -0.0086 0.0011 0.0011 -0.7534 0.0042 -0.0119 -0.0034 0.2599 -0.0400 -0.0015 -0.0013 -0.0530 0.0184 0.0020 0.0009 -0.0064 -0.0069 -0.0026 0.0035 -0.0091 0.0063 0.0204 0.0046 -0.0214 0.0027 ( 49.74%) -0.7053* C 11 s( 35.99%)p 1.78( 63.92%)d 0.00( 0.10%) -0.0000 0.5996 0.0198 0.0001 -0.0002 0.7670 -0.0261 -0.0033 0.0011 -0.2184 -0.0296 0.0047 -0.0009 0.0379 0.0152 -0.0026 0.0004 -0.0144 -0.0040 0.0020 0.0018 -0.0097 0.0055 0.0131 0.0075 -0.0191 0.0009 567. (0.01411) BD*( 1) C 10 - H 13 ( 39.71%) 0.6301* C 10 s( 28.20%)p 2.54( 71.76%)d 0.00( 0.04%) 0.0004 -0.5307 -0.0180 -0.0010 0.0005 -0.6159 -0.0115 0.0013 0.0014 -0.5059 -0.0095 0.0003 0.0014 0.2866 0.0053 -0.0002 -0.0008 -0.0141 -0.0089 0.0075 0.0048 0.0060 0.0018 -0.0018 -0.0019 0.0050 0.0017 ( 60.29%) -0.7765* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0010 -0.0008 0.0145 0.0124 -0.0069 568. (0.01458) BD*( 1) C 11 - H 12 ( 39.37%) 0.6275* C 11 s( 28.18%)p 2.55( 71.75%)d 0.00( 0.06%) 0.0004 -0.5305 0.0194 0.0012 0.0006 0.1830 0.0095 -0.0002 -0.0015 -0.7547 -0.0063 0.0032 0.0046 0.3380 0.0020 -0.0007 -0.0020 0.0081 0.0027 -0.0027 -0.0022 0.0161 0.0014 0.0128 0.0071 0.0091 -0.0019 ( 60.63%) -0.7786* H 12 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0008 -0.0013 -0.0036 0.0148 -0.0059 569. (0.02578) BD*( 1) C 17 - C 18 ( 49.19%) 0.7014* C 17 s( 34.12%)p 1.93( 65.81%)d 0.00( 0.07%) 0.0000 -0.5841 -0.0061 -0.0014 -0.0005 0.3876 0.0005 0.0019 0.0004 -0.4225 -0.0044 -0.0031 -0.0017 0.5735 -0.0203 0.0003 0.0029 0.0097 0.0025 -0.0154 -0.0018 0.0096 0.0102 0.0097 -0.0065 -0.0044 -0.0027 ( 50.81%) -0.7128* C 18 s( 36.03%)p 1.77( 63.87%)d 0.00( 0.10%) -0.0001 -0.6002 -0.0045 -0.0009 -0.0009 -0.3384 0.0036 0.0019 -0.0010 0.4610 -0.0202 -0.0013 -0.0004 -0.5577 -0.0105 0.0067 -0.0029 0.0115 0.0024 -0.0207 -0.0003 0.0105 0.0097 0.0089 -0.0045 -0.0124 0.0006 570. (0.35379) BD*( 2) C 17 - C 18 ( 49.80%) 0.7057* C 17 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0070 0.0000 0.0003 -0.0000 -0.8796 -0.0073 0.0032 0.0021 -0.2424 0.0007 0.0016 -0.0001 0.4087 -0.0041 0.0038 -0.0008 -0.0099 -0.0029 0.0019 0.0032 0.0061 0.0016 0.0080 0.0035 -0.0018 -0.0038 ( 50.20%) -0.7085* C 18 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0001 -0.0083 -0.0051 -0.0007 -0.0001 -0.9015 -0.0077 -0.0028 -0.0040 -0.2307 -0.0057 0.0002 -0.0008 0.3655 0.0023 0.0025 0.0017 -0.0002 0.0008 -0.0130 -0.0012 -0.0041 -0.0008 -0.0067 -0.0016 0.0102 0.0021 571. (0.02610) BD*( 1) C 17 - C 22 ( 49.15%) 0.7011* C 17 s( 33.78%)p 1.96( 66.15%)d 0.00( 0.07%) 0.0000 -0.5812 -0.0064 0.0012 0.0006 -0.2237 0.0015 0.0001 -0.0004 -0.3504 -0.0094 -0.0057 -0.0008 -0.6987 0.0175 -0.0048 -0.0029 0.0015 -0.0068 -0.0127 0.0002 -0.0140 -0.0061 0.0073 -0.0054 -0.0119 -0.0065 ( 50.85%) -0.7131* C 22 s( 35.85%)p 1.79( 64.04%)d 0.00( 0.11%) -0.0001 -0.5987 -0.0042 0.0024 -0.0009 0.1903 0.0070 -0.0012 0.0015 0.3741 -0.0221 -0.0011 -0.0016 0.6809 0.0050 -0.0055 0.0023 0.0022 -0.0063 -0.0196 0.0022 -0.0123 -0.0073 0.0086 -0.0039 -0.0189 -0.0038 572. (0.01590) BD*( 1) C 18 - C 19 ( 49.77%) 0.7055* C 18 s( 35.81%)p 1.79( 64.10%)d 0.00( 0.09%) 0.0000 -0.5981 -0.0189 -0.0001 0.0002 0.1648 -0.0203 0.0005 0.0001 -0.7761 0.0182 0.0035 -0.0012 -0.0973 -0.0345 0.0052 -0.0007 0.0092 0.0010 -0.0061 0.0057 -0.0115 -0.0002 0.0237 0.0032 0.0043 0.0080 ( 50.23%) -0.7087* C 19 s( 35.86%)p 1.79( 64.03%)d 0.00( 0.11%) -0.0001 -0.5987 0.0085 -0.0013 -0.0010 -0.1434 -0.0130 0.0039 -0.0016 0.7729 -0.0134 -0.0108 0.0029 0.1423 -0.0400 0.0037 -0.0019 0.0147 -0.0016 -0.0084 0.0072 -0.0019 -0.0035 0.0257 0.0017 0.0074 0.0074 573. (0.01467) BD*( 1) C 18 - H 27 ( 39.53%) 0.6287* C 18 s( 28.02%)p 2.57( 71.92%)d 0.00( 0.06%) -0.0004 0.5290 -0.0191 -0.0012 -0.0006 -0.2118 -0.0015 0.0011 0.0010 -0.3599 -0.0096 0.0008 0.0026 -0.7380 -0.0047 0.0028 0.0046 0.0025 0.0039 0.0102 -0.0002 0.0146 0.0054 -0.0054 0.0028 0.0136 0.0047 ( 60.47%) -0.7776* H 27 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0009 0.0012 0.0036 0.0072 0.0143 574. (0.01640) BD*( 1) C 19 - C 20 ( 49.91%) 0.7064* C 19 s( 35.81%)p 1.79( 64.08%)d 0.00( 0.11%) -0.0001 -0.5983 0.0131 0.0021 0.0003 -0.1883 -0.0099 0.0049 -0.0014 -0.3728 0.0437 -0.0002 0.0014 -0.6813 0.0031 0.0100 -0.0024 0.0014 -0.0060 -0.0186 0.0033 -0.0129 -0.0063 0.0092 -0.0050 -0.0199 -0.0023 ( 50.09%) -0.7078* C 20 s( 35.72%)p 1.80( 64.17%)d 0.00( 0.11%) -0.0000 -0.5975 0.0112 0.0010 -0.0001 0.2173 -0.0201 0.0003 -0.0002 0.3227 0.0268 0.0098 0.0020 0.6987 -0.0306 0.0083 0.0007 0.0017 -0.0063 -0.0147 0.0012 -0.0186 -0.0049 0.0145 -0.0065 -0.0141 -0.0052 575. (0.33156) BD*( 2) C 19 - C 20 ( 50.08%) 0.7077* C 19 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0014 -0.0006 0.0016 -0.0001 0.8946 0.0152 0.0139 -0.0008 0.2368 0.0041 0.0041 -0.0003 -0.3780 -0.0067 -0.0058 0.0003 -0.0011 0.0022 0.0099 0.0042 0.0042 0.0006 0.0061 0.0015 -0.0084 -0.0040 ( 49.92%) -0.7065* C 20 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0010 -0.0004 0.0005 0.0001 0.8914 0.0166 -0.0122 0.0012 0.2365 0.0044 -0.0035 0.0003 -0.3856 -0.0070 0.0056 -0.0005 -0.0120 -0.0034 -0.0067 -0.0041 0.0037 0.0000 0.0034 -0.0001 0.0051 0.0033 576. (0.01404) BD*( 1) C 19 - H 26 ( 39.66%) 0.6297* C 19 s( 28.20%)p 2.55( 71.76%)d 0.00( 0.04%) 0.0004 -0.5307 -0.0180 -0.0007 0.0006 0.3776 0.0072 0.0003 -0.0009 -0.4524 -0.0082 -0.0012 0.0011 0.6084 0.0114 0.0011 -0.0015 0.0067 0.0040 -0.0097 -0.0045 0.0123 0.0085 -0.0001 -0.0006 -0.0055 -0.0020 ( 60.34%) -0.7768* H 26 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0010 -0.0008 -0.0088 0.0106 -0.0147 577. (0.01646) BD*( 1) C 20 - C 21 ( 50.04%) 0.7074* C 20 s( 35.66%)p 1.80( 64.23%)d 0.00( 0.11%) 0.0000 0.5970 -0.0108 -0.0007 0.0002 0.3610 -0.0106 0.0051 0.0005 -0.4075 -0.0225 -0.0107 -0.0021 0.5862 -0.0382 0.0057 -0.0001 -0.0159 -0.0003 0.0190 0.0006 -0.0120 -0.0091 -0.0137 0.0069 0.0058 0.0013 ( 49.96%) -0.7069* C 21 s( 35.73%)p 1.80( 64.16%)d 0.00( 0.11%) 0.0001 0.5976 -0.0129 -0.0023 -0.0006 -0.3646 0.0072 0.0047 -0.0006 0.4536 -0.0432 -0.0015 -0.0011 -0.5484 -0.0107 0.0096 -0.0023 -0.0124 -0.0015 0.0219 -0.0006 -0.0095 -0.0099 -0.0085 0.0049 0.0134 -0.0017 578. (0.01407) BD*( 1) C 20 - H 25 ( 39.65%) 0.6297* C 20 s( 28.49%)p 2.51( 71.46%)d 0.00( 0.04%) 0.0004 -0.5335 -0.0183 -0.0014 0.0003 0.1629 0.0031 -0.0002 -0.0004 -0.8195 -0.0155 0.0027 0.0018 -0.1276 -0.0023 0.0004 0.0002 0.0053 0.0030 0.0025 0.0017 -0.0044 -0.0026 0.0136 0.0077 0.0098 0.0059 ( 60.35%) -0.7769* H 25 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0006 -0.0009 -0.0039 0.0197 0.0030 579. (0.01533) BD*( 1) C 21 - C 22 ( 50.23%) 0.7087* C 21 s( 35.89%)p 1.78( 64.00%)d 0.00( 0.11%) 0.0001 0.5990 -0.0082 0.0008 0.0010 0.1685 -0.0199 0.0001 -0.0005 -0.7743 0.0185 0.0102 -0.0023 -0.0998 -0.0347 0.0065 -0.0025 -0.0102 -0.0008 0.0071 -0.0064 0.0128 -0.0006 -0.0256 -0.0024 -0.0042 -0.0087 ( 49.77%) -0.7055* C 22 s( 35.83%)p 1.79( 64.07%)d 0.00( 0.10%) -0.0000 0.5983 0.0176 0.0008 -0.0001 -0.1496 -0.0146 0.0026 -0.0006 0.7716 -0.0134 -0.0056 0.0009 0.1445 -0.0399 0.0034 -0.0011 -0.0143 0.0004 0.0083 -0.0065 0.0022 0.0028 -0.0232 -0.0036 -0.0063 -0.0078 580. (0.31513) BD*( 2) C 21 - C 22 ( 49.59%) 0.7042* C 21 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0009 0.0006 0.0002 -0.0000 -0.8885 -0.0144 -0.0102 -0.0014 -0.2441 -0.0040 -0.0018 -0.0005 0.3878 0.0063 0.0045 0.0006 0.0120 0.0036 0.0090 0.0017 -0.0022 -0.0014 -0.0017 -0.0018 -0.0072 -0.0012 ( 50.41%) -0.7100* C 22 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0026 -0.0011 0.0012 0.0005 -0.8886 -0.0089 -0.0116 -0.0014 -0.2465 -0.0013 -0.0042 0.0002 0.3860 0.0040 0.0060 0.0003 -0.0078 -0.0062 0.0038 -0.0012 0.0062 0.0028 0.0097 0.0026 -0.0048 0.0002 581. (0.01401) BD*( 1) C 21 - H 24 ( 39.61%) 0.6294* C 21 s( 28.24%)p 2.54( 71.72%)d 0.00( 0.04%) 0.0004 -0.5311 -0.0176 -0.0014 0.0004 -0.2193 -0.0039 -0.0002 0.0006 -0.3636 -0.0069 -0.0014 0.0008 -0.7326 -0.0135 -0.0014 0.0018 -0.0041 -0.0034 -0.0065 -0.0027 -0.0115 -0.0073 0.0009 -0.0006 -0.0114 -0.0064 ( 60.39%) -0.7771* H 24 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 -0.0009 0.0053 0.0086 0.0175 582. (0.01438) BD*( 1) C 22 - H 23 ( 39.28%) 0.6268* C 22 s( 28.18%)p 2.55( 71.77%)d 0.00( 0.05%) -0.0004 0.5306 -0.0177 0.0012 -0.0008 0.3885 0.0045 -0.0008 -0.0012 -0.4488 -0.0099 -0.0000 0.0030 0.6043 0.0060 0.0009 -0.0002 -0.0090 -0.0033 0.0108 0.0041 -0.0113 -0.0081 -0.0042 0.0029 0.0038 0.0021 ( 60.72%) -0.7792* H 23 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0015 0.0005 -0.0096 0.0104 -0.0135 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 98.7 347.3 -- -- -- 81.2 169.3 2.0 5. BD ( 1) C 2 - C 3 115.9 52.8 114.8 48.6 3.9 62.6 235.0 2.5 6. BD ( 1) C 2 - O 31 74.6 293.7 74.0 294.6 1.1 -- -- -- 7. BD ( 2) C 2 - O 31 74.6 293.7 154.3 241.2 89.1 155.6 239.3 89.5 8. BD ( 1) C 3 - C 4 87.7 350.5 -- -- -- 92.7 168.2 2.3 10. BD ( 1) C 3 - H 30 67.1 106.0 65.7 105.3 1.6 -- -- -- 11. BD ( 1) C 4 - C 5 77.7 42.9 77.5 45.6 2.6 102.2 221.7 1.2 12. BD ( 2) C 4 - C 5 77.7 42.9 167.1 63.7 90.3 167.2 51.1 90.4 16. BD ( 1) C 6 - C 7 66.5 285.1 67.8 284.4 1.5 -- -- -- 17. BD ( 1) C 6 - C 11 108.9 38.2 107.3 39.1 1.7 69.8 217.7 1.5 18. BD ( 2) C 6 - C 11 108.9 38.2 156.0 261.8 89.1 154.3 258.9 88.9 19. BD ( 1) C 7 - C 8 86.7 342.6 87.3 343.7 1.2 94.2 161.1 1.8 20. BD ( 2) C 7 - C 8 86.7 342.6 26.7 78.8 89.9 26.1 80.0 89.7 22. BD ( 1) C 8 - C 9 109.8 38.7 110.5 40.0 1.4 70.8 217.5 1.3 24. BD ( 1) C 9 - C 10 113.0 104.3 113.1 105.6 1.3 66.9 282.8 1.3 25. BD ( 2) C 9 - C 10 113.0 104.3 25.3 80.0 89.8 155.0 259.1 90.2 27. BD ( 1) C 10 - C 11 93.1 162.6 92.3 164.2 1.8 86.3 341.7 1.0 30. BD ( 1) C 17 - C 18 134.8 129.3 133.7 132.1 2.3 44.3 307.3 1.7 31. BD ( 2) C 17 - C 18 134.8 129.3 114.0 15.2 88.7 111.5 14.5 88.9 35. BD ( 1) C 19 - C 20 30.3 59.8 -- -- -- 148.7 241.4 1.3 36. BD ( 2) C 19 - C 20 30.3 59.8 112.2 14.8 89.8 112.7 14.8 89.8 38. BD ( 1) C 20 - C 21 44.8 310.1 45.7 308.8 1.3 -- -- -- 40. BD ( 1) C 21 - C 22 98.8 281.6 -- -- -- 82.1 102.1 1.1 41. BD ( 2) C 21 - C 22 98.8 281.6 112.8 15.3 89.9 67.2 195.5 90.1 62. LP ( 1) O 31 -- -- 74.2 292.2 -- -- -- -- 63. LP ( 2) O 31 -- -- 109.0 17.7 -- -- -- -- 557. BD*( 2) C 6 - C 11 108.9 38.2 156.0 261.8 89.1 154.3 258.9 88.9 559. BD*( 2) C 7 - C 8 86.7 342.6 26.7 78.8 89.9 26.1 80.0 89.7 564. BD*( 2) C 9 - C 10 113.0 104.3 25.3 80.0 89.8 155.0 259.1 90.2 570. BD*( 2) C 17 - C 18 134.8 129.3 114.0 15.2 88.7 111.5 14.5 88.9 575. BD*( 2) C 19 - C 20 30.3 59.8 112.2 14.8 89.8 112.7 14.8 89.8 580. BD*( 2) C 21 - C 22 98.8 281.6 112.8 15.3 89.9 67.2 195.5 90.1 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 /108. RY*( 1) C 3 0.59 1.56 0.027 1. BD ( 1) C 1 - C 2 /109. RY*( 2) C 3 0.92 1.53 0.034 1. BD ( 1) C 1 - C 2 /503. RY*( 1) O 31 1.14 1.46 0.036 1. BD ( 1) C 1 - C 2 /545. BD*( 1) C 2 - O 31 0.54 1.27 0.023 1. BD ( 1) C 1 - C 2 /547. BD*( 1) C 3 - C 4 1.61 1.08 0.037 2. BD ( 1) C 1 - H 32 /544. BD*( 1) C 2 - C 3 3.48 0.89 0.050 2. BD ( 1) C 1 - H 32 /545. BD*( 1) C 2 - O 31 0.71 1.14 0.025 3. BD ( 1) C 1 - H 33 /545. BD*( 1) C 2 - O 31 1.22 1.14 0.033 3. BD ( 1) C 1 - H 33 /546. BD*( 2) C 2 - O 31 6.61 0.53 0.054 4. BD ( 1) C 1 - H 34 /545. BD*( 1) C 2 - O 31 3.04 1.14 0.053 4. BD ( 1) C 1 - H 34 /546. BD*( 2) C 2 - O 31 3.33 0.53 0.038 5. BD ( 1) C 2 - C 3 / 64. RY*( 1) C 1 1.30 1.42 0.039 5. BD ( 1) C 2 - C 3 /130. RY*( 1) C 4 1.36 1.64 0.042 5. BD ( 1) C 2 - C 3 /503. RY*( 1) O 31 1.46 1.45 0.041 5. BD ( 1) C 2 - C 3 /541. BD*( 1) C 1 - H 32 1.03 1.03 0.029 5. BD ( 1) C 2 - C 3 /545. BD*( 1) C 2 - O 31 0.57 1.25 0.024 5. BD ( 1) C 2 - C 3 /547. BD*( 1) C 3 - C 4 0.94 1.06 0.028 5. BD ( 1) C 2 - C 3 /550. BD*( 1) C 4 - C 5 1.89 1.28 0.044 5. BD ( 1) C 2 - C 3 /551. BD*( 2) C 4 - C 5 1.50 0.69 0.029 6. BD ( 1) C 2 - O 31 / 86. RY*( 1) C 2 1.75 1.98 0.053 6. BD ( 1) C 2 - O 31 /540. BD*( 1) C 1 - C 2 0.68 1.48 0.029 6. BD ( 1) C 2 - O 31 /544. BD*( 1) C 2 - C 3 0.65 1.47 0.028 7. BD ( 2) C 2 - O 31 /542. BD*( 1) C 1 - H 33 1.82 0.76 0.033 7. BD ( 2) C 2 - O 31 /543. BD*( 1) C 1 - H 34 1.16 0.76 0.027 7. BD ( 2) C 2 - O 31 /548. BD*( 1) C 3 - H 29 1.71 0.75 0.032 7. BD ( 2) C 2 - O 31 /549. BD*( 1) C 3 - H 30 1.03 0.78 0.025 8. BD ( 1) C 3 - C 4 / 86. RY*( 1) C 2 1.28 1.52 0.039 8. BD ( 1) C 3 - C 4 /153. RY*( 2) C 5 2.21 1.65 0.054 8. BD ( 1) C 3 - C 4 /154. RY*( 3) C 5 0.97 1.78 0.037 8. BD ( 1) C 3 - C 4 /540. BD*( 1) C 1 - C 2 2.11 1.02 0.042 8. BD ( 1) C 3 - C 4 /544. BD*( 1) C 2 - C 3 0.96 1.01 0.028 8. BD ( 1) C 3 - C 4 /548. BD*( 1) C 3 - H 29 0.82 1.00 0.026 8. BD ( 1) C 3 - C 4 /549. BD*( 1) C 3 - H 30 0.71 1.03 0.024 8. BD ( 1) C 3 - C 4 /550. BD*( 1) C 4 - C 5 3.24 1.28 0.058 8. BD ( 1) C 3 - C 4 /553. BD*( 1) C 5 - C 6 4.12 1.10 0.060 9. BD ( 1) C 3 - H 29 /131. RY*( 2) C 4 0.76 1.56 0.031 9. BD ( 1) C 3 - H 29 /545. BD*( 1) C 2 - O 31 1.26 1.12 0.034 9. BD ( 1) C 3 - H 29 /546. BD*( 2) C 2 - O 31 7.20 0.52 0.055 9. BD ( 1) C 3 - H 29 /550. BD*( 1) C 4 - C 5 1.00 1.15 0.030 9. BD ( 1) C 3 - H 29 /551. BD*( 2) C 4 - C 5 4.34 0.56 0.045 10. BD ( 1) C 3 - H 30 /132. RY*( 3) C 4 0.80 1.41 0.030 10. BD ( 1) C 3 - H 30 /545. BD*( 1) C 2 - O 31 3.04 1.13 0.053 10. BD ( 1) C 3 - H 30 /546. BD*( 2) C 2 - O 31 3.16 0.52 0.037 10. BD ( 1) C 3 - H 30 /552. BD*( 1) C 4 - H 28 3.23 0.96 0.050 11. BD ( 1) C 4 - C 5 /108. RY*( 1) C 3 1.44 1.64 0.044 11. BD ( 1) C 4 - C 5 /175. RY*( 2) C 6 1.67 1.81 0.049 11. BD ( 1) C 4 - C 5 /332. RY*( 2) C 17 1.03 1.67 0.037 11. BD ( 1) C 4 - C 5 /544. BD*( 1) C 2 - C 3 0.50 1.11 0.021 11. BD ( 1) C 4 - C 5 /547. BD*( 1) C 3 - C 4 2.46 1.16 0.048 11. BD ( 1) C 4 - C 5 /552. BD*( 1) C 4 - H 28 1.41 1.18 0.036 11. BD ( 1) C 4 - C 5 /553. BD*( 1) C 5 - C 6 3.57 1.20 0.059 11. BD ( 1) C 4 - C 5 /554. BD*( 1) C 5 - C 17 3.85 1.19 0.061 11. BD ( 1) C 4 - C 5 /556. BD*( 1) C 6 - C 11 1.79 1.30 0.043 11. BD ( 1) C 4 - C 5 /570. BD*( 2) C 17 - C 18 0.66 0.76 0.022 11. BD ( 1) C 4 - C 5 /571. BD*( 1) C 17 - C 22 1.37 1.30 0.038 12. BD ( 2) C 4 - C 5 /544. BD*( 1) C 2 - C 3 1.82 0.64 0.031 12. BD ( 2) C 4 - C 5 /548. BD*( 1) C 3 - H 29 3.77 0.63 0.044 12. BD ( 2) C 4 - C 5 /555. BD*( 1) C 6 - C 7 0.92 0.83 0.025 12. BD ( 2) C 4 - C 5 /556. BD*( 1) C 6 - C 11 1.34 0.83 0.030 12. BD ( 2) C 4 - C 5 /557. BD*( 2) C 6 - C 11 7.89 0.30 0.047 12. BD ( 2) C 4 - C 5 /569. BD*( 1) C 17 - C 18 1.98 0.83 0.037 12. BD ( 2) C 4 - C 5 /570. BD*( 2) C 17 - C 18 3.74 0.30 0.032 12. BD ( 2) C 4 - C 5 /571. BD*( 1) C 17 - C 22 2.49 0.83 0.041 13. BD ( 1) C 4 - H 28 /153. RY*( 2) C 5 1.50 1.51 0.043 13. BD ( 1) C 4 - H 28 /157. RY*( 6) C 5 0.95 2.42 0.043 13. BD ( 1) C 4 - H 28 /549. BD*( 1) C 3 - H 30 2.53 0.89 0.043 13. BD ( 1) C 4 - H 28 /550. BD*( 1) C 4 - C 5 1.59 1.15 0.038 13. BD ( 1) C 4 - H 28 /554. BD*( 1) C 5 - C 17 7.41 0.96 0.075 14. BD ( 1) C 5 - C 6 /130. RY*( 1) C 4 1.04 1.63 0.037 14. BD ( 1) C 5 - C 6 /131. RY*( 2) C 4 0.60 1.68 0.029 14. BD ( 1) C 5 - C 6 /133. RY*( 4) C 4 0.62 2.35 0.034 14. BD ( 1) C 5 - C 6 /196. RY*( 1) C 7 1.41 1.95 0.047 14. BD ( 1) C 5 - C 6 /284. RY*( 1) C 11 1.32 1.99 0.046 14. BD ( 1) C 5 - C 6 /332. RY*( 2) C 17 1.06 1.57 0.037 14. BD ( 1) C 5 - C 6 /547. BD*( 1) C 3 - C 4 4.20 1.06 0.060 14. BD ( 1) C 5 - C 6 /550. BD*( 1) C 4 - C 5 3.69 1.28 0.061 14. BD ( 1) C 5 - C 6 /554. BD*( 1) C 5 - C 17 1.47 1.09 0.036 14. BD ( 1) C 5 - C 6 /555. BD*( 1) C 6 - C 7 2.46 1.20 0.049 14. BD ( 1) C 5 - C 6 /556. BD*( 1) C 6 - C 11 2.26 1.20 0.047 14. BD ( 1) C 5 - C 6 /558. BD*( 1) C 7 - C 8 2.13 1.21 0.046 14. BD ( 1) C 5 - C 6 /566. BD*( 1) C 10 - C 11 2.23 1.21 0.047 14. BD ( 1) C 5 - C 6 /569. BD*( 1) C 17 - C 18 1.69 1.19 0.040 14. BD ( 1) C 5 - C 6 /570. BD*( 2) C 17 - C 18 0.98 0.66 0.025 15. BD ( 1) C 5 - C 17 /130. RY*( 1) C 4 0.69 1.63 0.030 15. BD ( 1) C 5 - C 17 /131. RY*( 2) C 4 1.50 1.68 0.045 15. BD ( 1) C 5 - C 17 /175. RY*( 2) C 6 1.35 1.71 0.043 15. BD ( 1) C 5 - C 17 /353. RY*( 1) C 18 1.81 2.02 0.054 15. BD ( 1) C 5 - C 17 /441. RY*( 1) C 22 1.64 1.96 0.051 15. BD ( 1) C 5 - C 17 /550. BD*( 1) C 4 - C 5 3.87 1.28 0.063 15. BD ( 1) C 5 - C 17 /552. BD*( 1) C 4 - H 28 2.83 1.08 0.050 15. BD ( 1) C 5 - C 17 /553. BD*( 1) C 5 - C 6 1.45 1.10 0.036 15. BD ( 1) C 5 - C 17 /555. BD*( 1) C 6 - C 7 2.17 1.20 0.046 15. BD ( 1) C 5 - C 17 /569. BD*( 1) C 17 - C 18 2.51 1.19 0.049 15. BD ( 1) C 5 - C 17 /571. BD*( 1) C 17 - C 22 2.31 1.19 0.047 15. BD ( 1) C 5 - C 17 /572. BD*( 1) C 18 - C 19 2.38 1.20 0.048 15. BD ( 1) C 5 - C 17 /579. BD*( 1) C 21 - C 22 2.36 1.21 0.048 16. BD ( 1) C 6 - C 7 /152. RY*( 1) C 5 1.14 1.49 0.037 16. BD ( 1) C 6 - C 7 /154. RY*( 3) C 5 0.64 1.83 0.031 16. BD ( 1) C 6 - C 7 /218. RY*( 1) C 8 1.48 1.94 0.048 16. BD ( 1) C 6 - C 7 /219. RY*( 2) C 8 1.43 1.99 0.048 16. BD ( 1) C 6 - C 7 /284. RY*( 1) C 11 0.83 2.04 0.037 16. BD ( 1) C 6 - C 7 /285. RY*( 2) C 11 0.55 2.00 0.030 16. BD ( 1) C 6 - C 7 /553. BD*( 1) C 5 - C 6 2.64 1.15 0.049 16. BD ( 1) C 6 - C 7 /554. BD*( 1) C 5 - C 17 2.05 1.14 0.043 16. BD ( 1) C 6 - C 7 /556. BD*( 1) C 6 - C 11 3.53 1.25 0.059 16. BD ( 1) C 6 - C 7 /558. BD*( 1) C 7 - C 8 3.07 1.26 0.056 16. BD ( 1) C 6 - C 7 /560. BD*( 1) C 7 - H 16 1.02 1.13 0.030 16. BD ( 1) C 6 - C 7 /562. BD*( 1) C 8 - H 15 2.22 1.12 0.045 16. BD ( 1) C 6 - C 7 /568. BD*( 1) C 11 - H 12 2.67 1.13 0.049 17. BD ( 1) C 6 - C 11 /152. RY*( 1) C 5 1.44 1.49 0.042 17. BD ( 1) C 6 - C 11 /154. RY*( 3) C 5 0.72 1.83 0.033 17. BD ( 1) C 6 - C 11 /196. RY*( 1) C 7 1.02 2.00 0.041 17. BD ( 1) C 6 - C 11 /262. RY*( 1) C 10 1.46 1.94 0.048 17. BD ( 1) C 6 - C 11 /263. RY*( 2) C 10 1.48 1.99 0.049 17. BD ( 1) C 6 - C 11 /550. BD*( 1) C 4 - C 5 1.79 1.33 0.044 17. BD ( 1) C 6 - C 11 /553. BD*( 1) C 5 - C 6 2.48 1.15 0.048 17. BD ( 1) C 6 - C 11 /555. BD*( 1) C 6 - C 7 3.52 1.25 0.059 17. BD ( 1) C 6 - C 11 /560. BD*( 1) C 7 - H 16 2.57 1.13 0.048 17. BD ( 1) C 6 - C 11 /566. BD*( 1) C 10 - C 11 3.10 1.26 0.056 17. BD ( 1) C 6 - C 11 /567. BD*( 1) C 10 - H 13 2.21 1.12 0.045 17. BD ( 1) C 6 - C 11 /568. BD*( 1) C 11 - H 12 1.04 1.13 0.031 18. BD ( 2) C 6 - C 11 /198. RY*( 3) C 7 1.63 0.89 0.038 18. BD ( 2) C 6 - C 11 /264. RY*( 3) C 10 1.39 0.65 0.030 18. BD ( 2) C 6 - C 11 /550. BD*( 1) C 4 - C 5 0.93 0.89 0.028 18. BD ( 2) C 6 - C 11 /551. BD*( 2) C 4 - C 5 8.40 0.30 0.048 18. BD ( 2) C 6 - C 11 /554. BD*( 1) C 5 - C 17 0.93 0.70 0.025 18. BD ( 2) C 6 - C 11 /559. BD*( 2) C 7 - C 8 19.61 0.28 0.067 18. BD ( 2) C 6 - C 11 /564. BD*( 2) C 9 - C 10 20.89 0.28 0.068 18. BD ( 2) C 6 - C 11 /570. BD*( 2) C 17 - C 18 0.52 0.27 0.011 19. BD ( 1) C 7 - C 8 /174. RY*( 1) C 6 1.66 1.89 0.050 19. BD ( 1) C 7 - C 8 /175. RY*( 2) C 6 0.62 1.77 0.030 19. BD ( 1) C 7 - C 8 /176. RY*( 3) C 6 0.60 1.83 0.030 19. BD ( 1) C 7 - C 8 /240. RY*( 1) C 9 1.18 1.96 0.043 19. BD ( 1) C 7 - C 8 /241. RY*( 2) C 9 1.33 2.03 0.047 19. BD ( 1) C 7 - C 8 /553. BD*( 1) C 5 - C 6 3.71 1.16 0.059 19. BD ( 1) C 7 - C 8 /555. BD*( 1) C 6 - C 7 3.42 1.26 0.059 19. BD ( 1) C 7 - C 8 /560. BD*( 1) C 7 - H 16 1.03 1.14 0.031 19. BD ( 1) C 7 - C 8 /561. BD*( 1) C 8 - C 9 2.84 1.27 0.054 19. BD ( 1) C 7 - C 8 /562. BD*( 1) C 8 - H 15 0.97 1.13 0.030 19. BD ( 1) C 7 - C 8 /565. BD*( 1) C 9 - H 14 2.47 1.13 0.047 20. BD ( 2) C 7 - C 8 /242. RY*( 3) C 9 1.26 0.64 0.028 20. BD ( 2) C 7 - C 8 /557. BD*( 2) C 6 - C 11 20.19 0.28 0.068 20. BD ( 2) C 7 - C 8 /564. BD*( 2) C 9 - C 10 20.32 0.28 0.068 21. BD ( 1) C 7 - H 16 /174. RY*( 1) C 6 1.90 1.70 0.051 21. BD ( 1) C 7 - H 16 /218. RY*( 1) C 8 1.18 1.77 0.041 21. BD ( 1) C 7 - H 16 /555. BD*( 1) C 6 - C 7 0.75 1.07 0.025 21. BD ( 1) C 7 - H 16 /556. BD*( 1) C 6 - C 11 4.50 1.07 0.062 21. BD ( 1) C 7 - H 16 /558. BD*( 1) C 7 - C 8 0.70 1.09 0.025 21. BD ( 1) C 7 - H 16 /561. BD*( 1) C 8 - C 9 3.83 1.08 0.058 21. BD ( 1) C 7 - H 16 /562. BD*( 1) C 8 - H 15 0.53 0.95 0.020 22. BD ( 1) C 8 - C 9 /196. RY*( 1) C 7 1.20 2.01 0.044 22. BD ( 1) C 8 - C 9 /197. RY*( 2) C 7 1.59 1.96 0.050 22. BD ( 1) C 8 - C 9 /262. RY*( 1) C 10 1.19 1.95 0.043 22. BD ( 1) C 8 - C 9 /263. RY*( 2) C 10 1.40 2.00 0.047 22. BD ( 1) C 8 - C 9 /558. BD*( 1) C 7 - C 8 2.84 1.27 0.054 22. BD ( 1) C 8 - C 9 /560. BD*( 1) C 7 - H 16 2.53 1.14 0.048 22. BD ( 1) C 8 - C 9 /562. BD*( 1) C 8 - H 15 0.98 1.13 0.030 22. BD ( 1) C 8 - C 9 /563. BD*( 1) C 9 - C 10 2.74 1.27 0.053 22. BD ( 1) C 8 - C 9 /565. BD*( 1) C 9 - H 14 0.98 1.13 0.030 22. BD ( 1) C 8 - C 9 /567. BD*( 1) C 10 - H 13 2.58 1.13 0.048 23. BD ( 1) C 8 - H 15 /196. RY*( 1) C 7 1.50 1.83 0.047 23. BD ( 1) C 8 - H 15 /240. RY*( 1) C 9 1.40 1.78 0.045 23. BD ( 1) C 8 - H 15 /555. BD*( 1) C 6 - C 7 4.12 1.08 0.059 23. BD ( 1) C 8 - H 15 /558. BD*( 1) C 7 - C 8 0.62 1.09 0.023 23. BD ( 1) C 8 - H 15 /560. BD*( 1) C 7 - H 16 0.51 0.96 0.020 23. BD ( 1) C 8 - H 15 /561. BD*( 1) C 8 - C 9 0.55 1.09 0.022 23. BD ( 1) C 8 - H 15 /563. BD*( 1) C 9 - C 10 3.72 1.09 0.057 24. BD ( 1) C 9 - C 10 /218. RY*( 1) C 8 1.25 1.95 0.044 24. BD ( 1) C 9 - C 10 /219. RY*( 2) C 8 1.37 2.00 0.047 24. BD ( 1) C 9 - C 10 /284. RY*( 1) C 11 1.16 2.05 0.044 24. BD ( 1) C 9 - C 10 /285. RY*( 2) C 11 1.48 2.01 0.049 24. BD ( 1) C 9 - C 10 /561. BD*( 1) C 8 - C 9 2.73 1.27 0.053 24. BD ( 1) C 9 - C 10 /562. BD*( 1) C 8 - H 15 2.56 1.13 0.048 24. BD ( 1) C 9 - C 10 /565. BD*( 1) C 9 - H 14 0.98 1.13 0.030 24. BD ( 1) C 9 - C 10 /566. BD*( 1) C 10 - C 11 2.87 1.27 0.054 24. BD ( 1) C 9 - C 10 /567. BD*( 1) C 10 - H 13 0.99 1.13 0.030 24. BD ( 1) C 9 - C 10 /568. BD*( 1) C 11 - H 12 2.60 1.14 0.049 25. BD ( 2) C 9 - C 10 /220. RY*( 3) C 8 0.92 0.69 0.025 25. BD ( 2) C 9 - C 10 /288. RY*( 5) C 11 0.75 2.06 0.039 25. BD ( 2) C 9 - C 10 /557. BD*( 2) C 6 - C 11 20.09 0.28 0.068 25. BD ( 2) C 9 - C 10 /559. BD*( 2) C 7 - C 8 20.15 0.28 0.068 26. BD ( 1) C 9 - H 14 /218. RY*( 1) C 8 1.51 1.77 0.046 26. BD ( 1) C 9 - H 14 /262. RY*( 1) C 10 1.55 1.77 0.047 26. BD ( 1) C 9 - H 14 /558. BD*( 1) C 7 - C 8 3.78 1.09 0.057 26. BD ( 1) C 9 - H 14 /561. BD*( 1) C 8 - C 9 0.59 1.09 0.023 26. BD ( 1) C 9 - H 14 /563. BD*( 1) C 9 - C 10 0.59 1.09 0.023 26. BD ( 1) C 9 - H 14 /566. BD*( 1) C 10 - C 11 3.79 1.09 0.058 27. BD ( 1) C 10 - C 11 /174. RY*( 1) C 6 1.32 1.89 0.045 27. BD ( 1) C 10 - C 11 /175. RY*( 2) C 6 0.98 1.77 0.037 27. BD ( 1) C 10 - C 11 /177. RY*( 4) C 6 0.64 1.93 0.032 27. BD ( 1) C 10 - C 11 /240. RY*( 1) C 9 1.23 1.97 0.044 27. BD ( 1) C 10 - C 11 /241. RY*( 2) C 9 1.32 2.03 0.046 27. BD ( 1) C 10 - C 11 /553. BD*( 1) C 5 - C 6 3.60 1.16 0.058 27. BD ( 1) C 10 - C 11 /556. BD*( 1) C 6 - C 11 3.49 1.26 0.059 27. BD ( 1) C 10 - C 11 /563. BD*( 1) C 9 - C 10 2.86 1.27 0.054 27. BD ( 1) C 10 - C 11 /565. BD*( 1) C 9 - H 14 2.47 1.13 0.047 27. BD ( 1) C 10 - C 11 /567. BD*( 1) C 10 - H 13 0.97 1.13 0.030 27. BD ( 1) C 10 - C 11 /568. BD*( 1) C 11 - H 12 1.02 1.14 0.030 28. BD ( 1) C 10 - H 13 /240. RY*( 1) C 9 1.38 1.78 0.044 28. BD ( 1) C 10 - H 13 /284. RY*( 1) C 11 1.59 1.87 0.049 28. BD ( 1) C 10 - H 13 /289. RY*( 6) C 11 0.56 2.90 0.036 28. BD ( 1) C 10 - H 13 /556. BD*( 1) C 6 - C 11 4.13 1.08 0.060 28. BD ( 1) C 10 - H 13 /561. BD*( 1) C 8 - C 9 3.72 1.09 0.057 28. BD ( 1) C 10 - H 13 /563. BD*( 1) C 9 - C 10 0.56 1.09 0.022 28. BD ( 1) C 10 - H 13 /566. BD*( 1) C 10 - C 11 0.61 1.09 0.023 28. BD ( 1) C 10 - H 13 /568. BD*( 1) C 11 - H 12 0.52 0.96 0.020 29. BD ( 1) C 11 - H 12 /174. RY*( 1) C 6 1.52 1.71 0.046 29. BD ( 1) C 11 - H 12 /262. RY*( 1) C 10 1.03 1.76 0.038 29. BD ( 1) C 11 - H 12 /555. BD*( 1) C 6 - C 7 4.37 1.08 0.061 29. BD ( 1) C 11 - H 12 /556. BD*( 1) C 6 - C 11 0.79 1.08 0.026 29. BD ( 1) C 11 - H 12 /563. BD*( 1) C 9 - C 10 3.78 1.09 0.057 29. BD ( 1) C 11 - H 12 /566. BD*( 1) C 10 - C 11 0.70 1.09 0.025 29. BD ( 1) C 11 - H 12 /567. BD*( 1) C 10 - H 13 0.53 0.95 0.020 30. BD ( 1) C 17 - C 18 /152. RY*( 1) C 5 1.27 1.50 0.039 30. BD ( 1) C 17 - C 18 /154. RY*( 3) C 5 0.53 1.84 0.028 30. BD ( 1) C 17 - C 18 /375. RY*( 1) C 19 1.46 1.95 0.048 30. BD ( 1) C 17 - C 18 /376. RY*( 2) C 19 1.42 1.97 0.048 30. BD ( 1) C 17 - C 18 /441. RY*( 1) C 22 1.08 2.02 0.042 30. BD ( 1) C 17 - C 18 /442. RY*( 2) C 22 0.54 1.93 0.029 30. BD ( 1) C 17 - C 18 /551. BD*( 2) C 4 - C 5 0.86 0.75 0.023 30. BD ( 1) C 17 - C 18 /553. BD*( 1) C 5 - C 6 1.44 1.16 0.036 30. BD ( 1) C 17 - C 18 /554. BD*( 1) C 5 - C 17 2.59 1.15 0.049 30. BD ( 1) C 17 - C 18 /571. BD*( 1) C 17 - C 22 3.50 1.26 0.059 30. BD ( 1) C 17 - C 18 /572. BD*( 1) C 18 - C 19 3.12 1.26 0.056 30. BD ( 1) C 17 - C 18 /573. BD*( 1) C 18 - H 27 1.05 1.13 0.031 30. BD ( 1) C 17 - C 18 /576. BD*( 1) C 19 - H 26 2.20 1.13 0.045 30. BD ( 1) C 17 - C 18 /582. BD*( 1) C 22 - H 23 2.61 1.13 0.049 31. BD ( 2) C 17 - C 18 /377. RY*( 3) C 19 1.64 0.68 0.033 31. BD ( 2) C 17 - C 18 /443. RY*( 3) C 22 1.55 0.98 0.038 31. BD ( 2) C 17 - C 18 /550. BD*( 1) C 4 - C 5 1.59 0.90 0.037 31. BD ( 2) C 17 - C 18 /551. BD*( 2) C 4 - C 5 4.04 0.31 0.034 31. BD ( 2) C 17 - C 18 /553. BD*( 1) C 5 - C 6 2.35 0.72 0.040 31. BD ( 2) C 17 - C 18 /575. BD*( 2) C 19 - C 20 20.75 0.28 0.068 31. BD ( 2) C 17 - C 18 /580. BD*( 2) C 21 - C 22 19.39 0.28 0.067 32. BD ( 1) C 17 - C 22 /152. RY*( 1) C 5 1.46 1.50 0.042 32. BD ( 1) C 17 - C 22 /353. RY*( 1) C 18 0.92 2.07 0.039 32. BD ( 1) C 17 - C 22 /354. RY*( 2) C 18 0.52 1.85 0.028 32. BD ( 1) C 17 - C 22 /419. RY*( 1) C 21 1.44 1.95 0.048 32. BD ( 1) C 17 - C 22 /420. RY*( 2) C 21 1.43 2.00 0.048 32. BD ( 1) C 17 - C 22 /550. BD*( 1) C 4 - C 5 1.41 1.34 0.039 32. BD ( 1) C 17 - C 22 /551. BD*( 2) C 4 - C 5 0.90 0.75 0.024 32. BD ( 1) C 17 - C 22 /554. BD*( 1) C 5 - C 17 2.54 1.15 0.048 32. BD ( 1) C 17 - C 22 /569. BD*( 1) C 17 - C 18 3.47 1.25 0.059 32. BD ( 1) C 17 - C 22 /573. BD*( 1) C 18 - H 27 2.75 1.13 0.050 32. BD ( 1) C 17 - C 22 /579. BD*( 1) C 21 - C 22 3.07 1.26 0.056 32. BD ( 1) C 17 - C 22 /581. BD*( 1) C 21 - H 24 2.22 1.12 0.045 32. BD ( 1) C 17 - C 22 /582. BD*( 1) C 22 - H 23 1.02 1.13 0.030 33. BD ( 1) C 18 - C 19 /331. RY*( 1) C 17 1.72 1.83 0.050 33. BD ( 1) C 18 - C 19 /333. RY*( 3) C 17 1.18 1.83 0.042 33. BD ( 1) C 18 - C 19 /397. RY*( 1) C 20 1.24 1.96 0.044 33. BD ( 1) C 18 - C 19 /398. RY*( 2) C 20 1.32 2.03 0.046 33. BD ( 1) C 18 - C 19 /554. BD*( 1) C 5 - C 17 3.69 1.16 0.059 33. BD ( 1) C 18 - C 19 /569. BD*( 1) C 17 - C 18 3.50 1.26 0.059 33. BD ( 1) C 18 - C 19 /573. BD*( 1) C 18 - H 27 0.95 1.14 0.029 33. BD ( 1) C 18 - C 19 /574. BD*( 1) C 19 - C 20 2.83 1.27 0.054 33. BD ( 1) C 18 - C 19 /576. BD*( 1) C 19 - H 26 0.97 1.13 0.030 33. BD ( 1) C 18 - C 19 /578. BD*( 1) C 20 - H 25 2.46 1.13 0.047 34. BD ( 1) C 18 - H 27 /331. RY*( 1) C 17 1.60 1.65 0.046 34. BD ( 1) C 18 - H 27 /375. RY*( 1) C 19 1.08 1.77 0.039 34. BD ( 1) C 18 - H 27 /569. BD*( 1) C 17 - C 18 0.83 1.08 0.027 34. BD ( 1) C 18 - H 27 /571. BD*( 1) C 17 - C 22 4.46 1.08 0.062 34. BD ( 1) C 18 - H 27 /572. BD*( 1) C 18 - C 19 0.66 1.09 0.024 34. BD ( 1) C 18 - H 27 /574. BD*( 1) C 19 - C 20 3.72 1.09 0.057 34. BD ( 1) C 18 - H 27 /576. BD*( 1) C 19 - H 26 0.52 0.95 0.020 35. BD ( 1) C 19 - C 20 /353. RY*( 1) C 18 1.12 2.08 0.043 35. BD ( 1) C 19 - C 20 /354. RY*( 2) C 18 1.51 1.86 0.048 35. BD ( 1) C 19 - C 20 /419. RY*( 1) C 21 1.25 1.96 0.044 35. BD ( 1) C 19 - C 20 /420. RY*( 2) C 21 1.37 2.01 0.047 35. BD ( 1) C 19 - C 20 /572. BD*( 1) C 18 - C 19 2.89 1.27 0.054 35. BD ( 1) C 19 - C 20 /573. BD*( 1) C 18 - H 27 2.62 1.14 0.049 35. BD ( 1) C 19 - C 20 /576. BD*( 1) C 19 - H 26 1.00 1.13 0.030 35. BD ( 1) C 19 - C 20 /577. BD*( 1) C 20 - C 21 2.71 1.27 0.052 35. BD ( 1) C 19 - C 20 /578. BD*( 1) C 20 - H 25 0.98 1.13 0.030 35. BD ( 1) C 19 - C 20 /581. BD*( 1) C 21 - H 24 2.52 1.13 0.048 36. BD ( 2) C 19 - C 20 /357. RY*( 5) C 18 0.81 1.88 0.038 36. BD ( 2) C 19 - C 20 /421. RY*( 3) C 21 0.97 0.69 0.025 36. BD ( 2) C 19 - C 20 /570. BD*( 2) C 17 - C 18 19.80 0.29 0.067 36. BD ( 2) C 19 - C 20 /580. BD*( 2) C 21 - C 22 19.90 0.28 0.068 37. BD ( 1) C 19 - H 26 /353. RY*( 1) C 18 1.62 1.90 0.050 37. BD ( 1) C 19 - H 26 /358. RY*( 6) C 18 0.56 2.85 0.036 37. BD ( 1) C 19 - H 26 /397. RY*( 1) C 20 1.39 1.78 0.045 37. BD ( 1) C 19 - H 26 /569. BD*( 1) C 17 - C 18 4.21 1.08 0.060 37. BD ( 1) C 19 - H 26 /572. BD*( 1) C 18 - C 19 0.60 1.09 0.023 37. BD ( 1) C 19 - H 26 /573. BD*( 1) C 18 - H 27 0.52 0.95 0.020 37. BD ( 1) C 19 - H 26 /574. BD*( 1) C 19 - C 20 0.57 1.09 0.022 37. BD ( 1) C 19 - H 26 /577. BD*( 1) C 20 - C 21 3.74 1.09 0.057 38. BD ( 1) C 20 - C 21 /375. RY*( 1) C 19 1.15 1.95 0.043 38. BD ( 1) C 20 - C 21 /376. RY*( 2) C 19 1.44 1.98 0.048 38. BD ( 1) C 20 - C 21 /441. RY*( 1) C 22 1.19 2.02 0.044 38. BD ( 1) C 20 - C 21 /442. RY*( 2) C 22 1.60 1.94 0.050 38. BD ( 1) C 20 - C 21 /574. BD*( 1) C 19 - C 20 2.74 1.27 0.053 38. BD ( 1) C 20 - C 21 /576. BD*( 1) C 19 - H 26 2.57 1.13 0.048 38. BD ( 1) C 20 - C 21 /578. BD*( 1) C 20 - H 25 0.97 1.13 0.030 38. BD ( 1) C 20 - C 21 /579. BD*( 1) C 21 - C 22 2.82 1.27 0.054 38. BD ( 1) C 20 - C 21 /581. BD*( 1) C 21 - H 24 0.98 1.13 0.030 38. BD ( 1) C 20 - C 21 /582. BD*( 1) C 22 - H 23 2.53 1.14 0.048 39. BD ( 1) C 20 - H 25 /375. RY*( 1) C 19 1.55 1.77 0.047 39. BD ( 1) C 20 - H 25 /419. RY*( 1) C 21 1.51 1.78 0.046 39. BD ( 1) C 20 - H 25 /572. BD*( 1) C 18 - C 19 3.86 1.09 0.058 39. BD ( 1) C 20 - H 25 /574. BD*( 1) C 19 - C 20 0.60 1.09 0.023 39. BD ( 1) C 20 - H 25 /577. BD*( 1) C 20 - C 21 0.59 1.09 0.023 39. BD ( 1) C 20 - H 25 /579. BD*( 1) C 21 - C 22 3.76 1.09 0.057 40. BD ( 1) C 21 - C 22 /331. RY*( 1) C 17 1.47 1.83 0.046 40. BD ( 1) C 21 - C 22 /332. RY*( 2) C 17 0.67 1.64 0.030 40. BD ( 1) C 21 - C 22 /334. RY*( 4) C 17 0.98 1.87 0.038 40. BD ( 1) C 21 - C 22 /397. RY*( 1) C 20 1.19 1.96 0.043 40. BD ( 1) C 21 - C 22 /398. RY*( 2) C 20 1.35 2.03 0.047 40. BD ( 1) C 21 - C 22 /554. BD*( 1) C 5 - C 17 3.54 1.16 0.057 40. BD ( 1) C 21 - C 22 /571. BD*( 1) C 17 - C 22 3.50 1.26 0.059 40. BD ( 1) C 21 - C 22 /577. BD*( 1) C 20 - C 21 2.78 1.27 0.053 40. BD ( 1) C 21 - C 22 /578. BD*( 1) C 20 - H 25 2.44 1.13 0.047 40. BD ( 1) C 21 - C 22 /581. BD*( 1) C 21 - H 24 0.98 1.13 0.030 40. BD ( 1) C 21 - C 22 /582. BD*( 1) C 22 - H 23 1.00 1.14 0.030 41. BD ( 2) C 21 - C 22 /399. RY*( 3) C 20 1.21 0.64 0.027 41. BD ( 2) C 21 - C 22 /570. BD*( 2) C 17 - C 18 20.68 0.28 0.069 41. BD ( 2) C 21 - C 22 /575. BD*( 2) C 19 - C 20 20.56 0.28 0.068 42. BD ( 1) C 21 - H 24 /397. RY*( 1) C 20 1.40 1.78 0.045 42. BD ( 1) C 21 - H 24 /441. RY*( 1) C 22 1.50 1.84 0.047 42. BD ( 1) C 21 - H 24 /446. RY*( 6) C 22 0.63 2.95 0.039 42. BD ( 1) C 21 - H 24 /571. BD*( 1) C 17 - C 22 4.15 1.08 0.060 42. BD ( 1) C 21 - H 24 /574. BD*( 1) C 19 - C 20 3.73 1.09 0.057 42. BD ( 1) C 21 - H 24 /577. BD*( 1) C 20 - C 21 0.54 1.09 0.022 42. BD ( 1) C 21 - H 24 /579. BD*( 1) C 21 - C 22 0.61 1.09 0.023 42. BD ( 1) C 21 - H 24 /582. BD*( 1) C 22 - H 23 0.52 0.96 0.020 43. BD ( 1) C 22 - H 23 /331. RY*( 1) C 17 1.82 1.64 0.049 43. BD ( 1) C 22 - H 23 /336. RY*( 6) C 17 0.51 1.57 0.025 43. BD ( 1) C 22 - H 23 /419. RY*( 1) C 21 1.18 1.77 0.041 43. BD ( 1) C 22 - H 23 /569. BD*( 1) C 17 - C 18 4.54 1.07 0.062 43. BD ( 1) C 22 - H 23 /571. BD*( 1) C 17 - C 22 0.79 1.08 0.026 43. BD ( 1) C 22 - H 23 /577. BD*( 1) C 20 - C 21 3.79 1.08 0.057 43. BD ( 1) C 22 - H 23 /579. BD*( 1) C 21 - C 22 0.67 1.09 0.024 43. BD ( 1) C 22 - H 23 /581. BD*( 1) C 21 - H 24 0.54 0.95 0.020 44. CR ( 1) C 1 / 87. RY*( 2) C 2 0.89 11.63 0.091 44. CR ( 1) C 1 /525. RY*( 1) H 32 0.54 10.93 0.069 45. CR ( 1) C 2 / 65. RY*( 2) C 1 0.51 10.90 0.067 46. CR ( 1) C 3 / 87. RY*( 2) C 2 1.04 11.63 0.098 46. CR ( 1) C 3 /131. RY*( 2) C 4 0.80 11.10 0.084 46. CR ( 1) C 3 /498. RY*( 1) H 30 0.50 11.11 0.067 46. CR ( 1) C 3 /550. BD*( 1) C 4 - C 5 0.68 10.69 0.077 47. CR ( 1) C 4 /109. RY*( 2) C 3 0.72 10.91 0.079 47. CR ( 1) C 4 /154. RY*( 3) C 5 2.41 11.17 0.147 47. CR ( 1) C 4 /550. BD*( 1) C 4 - C 5 0.85 10.67 0.086 47. CR ( 1) C 4 /553. BD*( 1) C 5 - C 6 1.00 10.49 0.092 47. CR ( 1) C 4 /554. BD*( 1) C 5 - C 17 1.32 10.49 0.106 48. CR ( 1) C 5 /132. RY*( 3) C 4 0.88 10.94 0.087 48. CR ( 1) C 5 /133. RY*( 4) C 4 0.65 11.76 0.078 48. CR ( 1) C 5 /174. RY*( 1) C 6 0.94 11.23 0.092 48. CR ( 1) C 5 /331. RY*( 1) C 17 0.93 11.16 0.091 48. CR ( 1) C 5 /547. BD*( 1) C 3 - C 4 1.18 10.46 0.100 48. CR ( 1) C 5 /550. BD*( 1) C 4 - C 5 1.05 10.68 0.095 48. CR ( 1) C 5 /555. BD*( 1) C 6 - C 7 0.62 10.60 0.073 48. CR ( 1) C 5 /556. BD*( 1) C 6 - C 11 0.61 10.60 0.072 48. CR ( 1) C 5 /569. BD*( 1) C 17 - C 18 0.66 10.60 0.075 48. CR ( 1) C 5 /571. BD*( 1) C 17 - C 22 0.62 10.60 0.073 49. CR ( 1) C 6 /153. RY*( 2) C 5 0.87 11.04 0.088 49. CR ( 1) C 6 /197. RY*( 2) C 7 1.19 11.30 0.103 49. CR ( 1) C 6 /285. RY*( 2) C 11 1.15 11.35 0.102 49. CR ( 1) C 6 /550. BD*( 1) C 4 - C 5 0.65 10.68 0.075 49. CR ( 1) C 6 /554. BD*( 1) C 5 - C 17 0.54 10.49 0.068 49. CR ( 1) C 6 /558. BD*( 1) C 7 - C 8 0.68 10.62 0.076 49. CR ( 1) C 6 /566. BD*( 1) C 10 - C 11 0.69 10.62 0.077 50. CR ( 1) C 7 /175. RY*( 2) C 6 1.23 11.10 0.105 50. CR ( 1) C 7 /177. RY*( 4) C 6 0.57 11.26 0.072 50. CR ( 1) C 7 /219. RY*( 2) C 8 1.60 11.33 0.120 50. CR ( 1) C 7 /553. BD*( 1) C 5 - C 6 0.91 10.49 0.088 50. CR ( 1) C 7 /556. BD*( 1) C 6 - C 11 0.80 10.59 0.083 50. CR ( 1) C 7 /561. BD*( 1) C 8 - C 9 0.75 10.60 0.080 51. CR ( 1) C 8 /197. RY*( 2) C 7 1.44 11.29 0.114 51. CR ( 1) C 8 /241. RY*( 2) C 9 1.49 11.36 0.116 51. CR ( 1) C 8 /555. BD*( 1) C 6 - C 7 0.81 10.59 0.083 51. CR ( 1) C 8 /563. BD*( 1) C 9 - C 10 0.69 10.60 0.077 52. CR ( 1) C 9 /219. RY*( 2) C 8 1.45 11.34 0.115 52. CR ( 1) C 9 /263. RY*( 2) C 10 1.43 11.33 0.114 52. CR ( 1) C 9 /558. BD*( 1) C 7 - C 8 0.72 10.61 0.079 52. CR ( 1) C 9 /566. BD*( 1) C 10 - C 11 0.72 10.61 0.079 53. CR ( 1) C 10 /241. RY*( 2) C 9 1.50 11.36 0.116 53. CR ( 1) C 10 /285. RY*( 2) C 11 1.43 11.34 0.114 53. CR ( 1) C 10 /556. BD*( 1) C 6 - C 11 0.82 10.59 0.084 53. CR ( 1) C 10 /561. BD*( 1) C 8 - C 9 0.69 10.60 0.077 54. CR ( 1) C 11 /174. RY*( 1) C 6 0.64 11.22 0.076 54. CR ( 1) C 11 /175. RY*( 2) C 6 1.10 11.10 0.099 54. CR ( 1) C 11 /263. RY*( 2) C 10 1.63 11.33 0.121 54. CR ( 1) C 11 /553. BD*( 1) C 5 - C 6 0.88 10.49 0.087 54. CR ( 1) C 11 /555. BD*( 1) C 6 - C 7 0.80 10.59 0.083 54. CR ( 1) C 11 /563. BD*( 1) C 9 - C 10 0.75 10.60 0.080 55. CR ( 1) C 17 /154. RY*( 3) C 5 0.62 11.18 0.075 55. CR ( 1) C 17 /354. RY*( 2) C 18 1.28 11.20 0.107 55. CR ( 1) C 17 /442. RY*( 2) C 22 1.18 11.28 0.103 55. CR ( 1) C 17 /550. BD*( 1) C 4 - C 5 0.66 10.69 0.075 55. CR ( 1) C 17 /572. BD*( 1) C 18 - C 19 0.71 10.61 0.078 55. CR ( 1) C 17 /579. BD*( 1) C 21 - C 22 0.69 10.61 0.076 56. CR ( 1) C 18 /332. RY*( 2) C 17 0.72 10.97 0.079 56. CR ( 1) C 18 /333. RY*( 3) C 17 1.14 11.16 0.101 56. CR ( 1) C 18 /376. RY*( 2) C 19 1.60 11.31 0.120 56. CR ( 1) C 18 /554. BD*( 1) C 5 - C 17 0.90 10.49 0.088 56. CR ( 1) C 18 /571. BD*( 1) C 17 - C 22 0.80 10.59 0.083 56. CR ( 1) C 18 /574. BD*( 1) C 19 - C 20 0.73 10.60 0.079 57. CR ( 1) C 19 /354. RY*( 2) C 18 1.43 11.19 0.113 57. CR ( 1) C 19 /398. RY*( 2) C 20 1.50 11.36 0.117 57. CR ( 1) C 19 /569. BD*( 1) C 17 - C 18 0.84 10.59 0.085 57. CR ( 1) C 19 /577. BD*( 1) C 20 - C 21 0.69 10.60 0.077 58. CR ( 1) C 20 /376. RY*( 2) C 19 1.46 11.31 0.115 58. CR ( 1) C 20 /420. RY*( 2) C 21 1.46 11.34 0.115 58. CR ( 1) C 20 /572. BD*( 1) C 18 - C 19 0.74 10.60 0.079 58. CR ( 1) C 20 /579. BD*( 1) C 21 - C 22 0.72 10.61 0.078 59. CR ( 1) C 21 /398. RY*( 2) C 20 1.48 11.36 0.116 59. CR ( 1) C 21 /442. RY*( 2) C 22 1.50 11.27 0.116 59. CR ( 1) C 21 /571. BD*( 1) C 17 - C 22 0.83 10.59 0.084 59. CR ( 1) C 21 /574. BD*( 1) C 19 - C 20 0.69 10.60 0.077 60. CR ( 1) C 22 /331. RY*( 1) C 17 0.62 11.16 0.074 60. CR ( 1) C 22 /332. RY*( 2) C 17 0.52 10.96 0.067 60. CR ( 1) C 22 /333. RY*( 3) C 17 0.91 11.16 0.090 60. CR ( 1) C 22 /420. RY*( 2) C 21 1.58 11.33 0.119 60. CR ( 1) C 22 /554. BD*( 1) C 5 - C 17 0.87 10.49 0.086 60. CR ( 1) C 22 /569. BD*( 1) C 17 - C 18 0.82 10.59 0.083 60. CR ( 1) C 22 /577. BD*( 1) C 20 - C 21 0.74 10.60 0.080 61. CR ( 1) O 31 / 86. RY*( 1) C 2 7.13 19.73 0.336 61. CR ( 1) O 31 /540. BD*( 1) C 1 - C 2 0.55 19.23 0.093 62. LP ( 1) O 31 / 86. RY*( 1) C 2 17.51 1.58 0.148 62. LP ( 1) O 31 /102. RY*( 17) C 2 0.86 3.87 0.052 62. LP ( 1) O 31 /540. BD*( 1) C 1 - C 2 1.77 1.07 0.039 62. LP ( 1) O 31 /544. BD*( 1) C 2 - C 3 1.79 1.06 0.039 63. LP ( 2) O 31 / 87. RY*( 2) C 2 0.82 1.86 0.036 63. LP ( 2) O 31 / 88. RY*( 3) C 2 1.65 2.47 0.059 63. LP ( 2) O 31 /540. BD*( 1) C 1 - C 2 21.12 0.65 0.106 63. LP ( 2) O 31 /544. BD*( 1) C 2 - C 3 22.23 0.64 0.108 557. BD*( 2) C 6 - C 11 /198. RY*( 3) C 7 0.56 0.61 0.039 557. BD*( 2) C 6 - C 11 /286. RY*( 3) C 11 1.93 0.69 0.076 557. BD*( 2) C 6 - C 11 /551. BD*( 2) C 4 - C 5 36.66 0.02 0.051 557. BD*( 2) C 6 - C 11 /554. BD*( 1) C 5 - C 17 0.71 0.42 0.034 559. BD*( 2) C 7 - C 8 /198. RY*( 3) C 7 0.72 0.61 0.047 559. BD*( 2) C 7 - C 8 /200. RY*( 5) C 7 0.70 1.86 0.080 559. BD*( 2) C 7 - C 8 /220. RY*( 3) C 8 2.14 0.41 0.066 564. BD*( 2) C 9 - C 10 /242. RY*( 3) C 9 2.39 0.36 0.063 564. BD*( 2) C 9 - C 10 /264. RY*( 3) C 10 1.94 0.37 0.058 570. BD*( 2) C 17 - C 18 /355. RY*( 3) C 18 1.98 0.66 0.077 570. BD*( 2) C 17 - C 18 /443. RY*( 3) C 22 0.52 0.70 0.040 570. BD*( 2) C 17 - C 18 /550. BD*( 1) C 4 - C 5 0.83 0.62 0.047 570. BD*( 2) C 17 - C 18 /551. BD*( 2) C 4 - C 5 12.51 0.03 0.035 570. BD*( 2) C 17 - C 18 /553. BD*( 1) C 5 - C 6 1.04 0.44 0.043 575. BD*( 2) C 19 - C 20 /377. RY*( 3) C 19 1.65 0.40 0.057 575. BD*( 2) C 19 - C 20 /399. RY*( 3) C 20 2.38 0.36 0.064 580. BD*( 2) C 21 - C 22 /421. RY*( 3) C 21 1.98 0.41 0.064 580. BD*( 2) C 21 - C 22 /443. RY*( 3) C 22 0.61 0.70 0.046 580. BD*( 2) C 21 - C 22 /445. RY*( 5) C 22 0.75 1.76 0.082 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C17H16O) 1. BD ( 1) C 1 - C 2 1.98913 -0.64968 547(v),503(v),109(v),108(v) 545(g) 2. BD ( 1) C 1 - H 32 1.98810 -0.51757 544(v),545(v) 3. BD ( 1) C 1 - H 33 1.96723 -0.51860 546(v),545(v) 4. BD ( 1) C 1 - H 34 1.97631 -0.52197 546(v),545(v) 5. BD ( 1) C 2 - C 3 1.97883 -0.63447 550(v),551(v),503(v),130(v) 64(v),541(v),547(g),545(g) 6. BD ( 1) C 2 - O 31 1.99621 -1.09840 86(g),540(g),544(g) 7. BD ( 2) C 2 - O 31 1.98360 -0.38663 542(v),548(v),543(v),549(v) 8. BD ( 1) C 3 - C 4 1.97868 -0.63901 553(v),550(g),153(v),540(v) 86(v),544(g),154(v),548(g) 549(g) 9. BD ( 1) C 3 - H 29 1.94464 -0.50435 546(v),551(v),545(v),550(v) 131(v) 10. BD ( 1) C 3 - H 30 1.96618 -0.51111 546(v),552(v),545(v),132(v) 11. BD ( 1) C 4 - C 5 1.97312 -0.73482 554(g),553(g),547(g),556(v) 175(v),108(v),552(g),571(v) 332(v),570(v),544(v) 12. BD ( 2) C 4 - C 5 1.90581 -0.26710 557(v),570(v),548(v),571(v) 569(v),544(v),556(v),555(v) 13. BD ( 1) C 4 - H 28 1.97201 -0.50149 554(v),549(v),550(g),153(v) 157(v) 14. BD ( 1) C 5 - C 6 1.96306 -0.63131 547(v),550(g),555(g),556(g) 566(v),558(v),569(v),554(g) 196(v),284(v),570(v),332(v) 130(v),133(v),131(v) 15. BD ( 1) C 5 - C 17 1.96448 -0.63325 550(g),552(v),569(g),572(v) 579(v),571(g),555(v),353(v) 441(v),131(v),553(g),175(v) 130(v) 16. BD ( 1) C 6 - C 7 1.97033 -0.68413 556(g),558(g),568(v),553(g) 562(v),554(v),218(v),219(v) 152(v),560(g),284(v),154(v) 285(v) 17. BD ( 1) C 6 - C 11 1.97055 -0.68445 555(g),566(g),560(v),553(g) 567(v),550(v),263(v),262(v) 152(v),568(g),196(v),154(v) 18. BD ( 2) C 6 - C 11 1.63462 -0.24417 564(v),559(v),551(v),198(v) 264(v),550(v),554(v) 19. BD ( 1) C 7 - C 8 1.97768 -0.69460 553(v),555(g),561(g),565(v) 174(v),241(v),240(v),560(g) 562(g),175(v),176(v) 20. BD ( 2) C 7 - C 8 1.66748 -0.24754 557(v),564(v),242(v) 21. BD ( 1) C 7 - H 16 1.97799 -0.50805 556(v),561(v),174(v),218(v) 555(g),558(g),562(v) 22. BD ( 1) C 8 - C 9 1.97872 -0.69405 558(g),563(g),567(v),560(v) 197(v),263(v),196(v),262(v) 562(g),565(g) 23. BD ( 1) C 8 - H 15 1.97881 -0.51145 555(v),563(v),196(v),240(v) 558(g),561(g),560(v) 24. BD ( 1) C 9 - C 10 1.97874 -0.69449 566(g),561(g),568(v),562(v) 285(v),219(v),218(v),284(v) 567(g),565(g) 25. BD ( 2) C 9 - C 10 1.66101 -0.24797 559(v),557(v),220(v),288(v) 26. BD ( 1) C 9 - H 14 1.97964 -0.51351 566(v),558(v),262(v),218(v) 563(g),561(g) 27. BD ( 1) C 10 - C 11 1.97759 -0.69479 553(v),556(g),563(g),565(v) 241(v),174(v),240(v),568(g) 175(v),567(g),177(v) 28. BD ( 1) C 10 - H 13 1.97904 -0.51203 556(v),561(v),284(v),240(v) 566(g),289(v),563(g),568(v) 29. BD ( 1) C 11 - H 12 1.97883 -0.51003 555(v),563(v),174(v),262(v) 556(g),566(g),567(v) 30. BD ( 1) C 17 - C 18 1.96953 -0.69523 571(g),572(g),582(v),554(g) 576(v),375(v),553(v),376(v) 152(v),441(v),573(g),551(v) 442(v),154(v) 31. BD ( 2) C 17 - C 18 1.65317 -0.25413 575(v),580(v),551(v),553(v) 377(v),550(v),443(v) 32. BD ( 1) C 17 - C 22 1.96946 -0.69190 569(g),579(g),573(v),554(g) 581(v),152(v),419(v),420(v) 550(v),582(g),551(v),353(v) 354(v) 33. BD ( 1) C 18 - C 19 1.97737 -0.70144 554(v),569(g),574(g),578(v) 331(v),398(v),397(v),333(v) 576(g),573(g) 34. BD ( 1) C 18 - H 27 1.97963 -0.51830 571(v),574(v),331(v),375(v) 569(g),572(g),576(v) 35. BD ( 1) C 19 - C 20 1.97872 -0.70241 572(g),577(g),573(v),581(v) 354(v),420(v),419(v),353(v) 576(g),578(g) 36. BD ( 2) C 19 - C 20 1.66652 -0.25579 580(v),570(v),421(v),357(v) 37. BD ( 1) C 19 - H 26 1.97883 -0.51959 569(v),577(v),353(v),397(v) 572(g),574(g),358(v),573(v) 38. BD ( 1) C 20 - C 21 1.97874 -0.70067 579(g),574(g),576(v),582(v) 442(v),376(v),441(v),375(v) 581(g),578(g) 39. BD ( 1) C 20 - H 25 1.97948 -0.52019 572(v),579(v),375(v),419(v) 574(g),577(g) 40. BD ( 1) C 21 - C 22 1.97761 -0.70131 554(v),571(g),577(g),578(v) 331(v),398(v),397(v),582(g) 334(v),581(g),332(v) 41. BD ( 2) C 21 - C 22 1.66394 -0.25417 570(v),575(v),399(v) 42. BD ( 1) C 21 - H 24 1.97891 -0.51833 571(v),574(v),441(v),397(v) 446(v),579(g),577(g),582(v) 43. BD ( 1) C 22 - H 23 1.97802 -0.51425 569(v),577(v),331(v),419(v) 571(g),579(g),581(v),336(v) 44. CR ( 1) C 1 1.99926 -10.03951 87(v),525(v) 45. CR ( 1) C 2 1.99941 -10.14586 65(v) 46. CR ( 1) C 3 1.99914 -10.04700 87(v),131(v),550(v),498(v) 47. CR ( 1) C 4 1.99896 -10.02891 154(v),554(v),553(v),550(g) 109(v) 48. CR ( 1) C 5 1.99886 -10.03560 547(v),550(g),174(v),331(v) 132(v),569(v),133(v),555(v) 571(v),556(v) 49. CR ( 1) C 6 1.99896 -10.03489 197(v),285(v),153(v),566(v) 558(v),550(v),554(v) 50. CR ( 1) C 7 1.99905 -10.02265 219(v),175(v),553(v),556(v) 561(v),177(v) 51. CR ( 1) C 8 1.99915 -10.02625 241(v),197(v),555(v),563(v) 52. CR ( 1) C 9 1.99915 -10.02664 219(v),263(v),566(v),558(v) 53. CR ( 1) C 10 1.99915 -10.02651 241(v),285(v),556(v),561(v) 54. CR ( 1) C 11 1.99905 -10.02324 263(v),175(v),553(v),555(v) 563(v),174(v) 55. CR ( 1) C 17 1.99896 -10.03972 354(v),442(v),572(v),579(v) 550(v),154(v) 56. CR ( 1) C 18 1.99903 -10.03128 376(v),333(v),554(v),571(v) 574(v),332(v) 57. CR ( 1) C 19 1.99914 -10.03429 398(v),354(v),569(v),577(v) 58. CR ( 1) C 20 1.99915 -10.03388 420(v),376(v),572(v),579(v) 59. CR ( 1) C 21 1.99915 -10.03358 442(v),398(v),571(v),574(v) 60. CR ( 1) C 22 1.99904 -10.02972 420(v),333(v),554(v),569(v) 577(v),331(v),332(v) 61. CR ( 1) O 31 1.99974 -18.84848 86(v),540(v) 62. LP ( 1) O 31 1.97755 -0.69103 86(v),544(v),540(v),102(v) 63. LP ( 2) O 31 1.88766 -0.27176 544(v),540(v),88(v),87(v) 64. RY*( 1) C 1 0.00253 0.78998 65. RY*( 2) C 1 0.00120 0.75088 66. RY*( 3) C 1 0.00036 1.04068 67. RY*( 4) C 1 0.00028 1.04718 68. RY*( 5) C 1 0.00021 1.10950 69. RY*( 6) C 1 0.00010 1.41685 70. RY*( 7) C 1 0.00007 2.48980 71. RY*( 8) C 1 0.00004 0.97138 72. RY*( 9) C 1 0.00002 1.14277 73. RY*( 10) C 1 0.00001 0.54874 74. RY*( 11) C 1 0.00000 0.43930 75. RY*( 12) C 1 0.00000 2.86736 76. RY*( 13) C 1 0.00000 23.01324 77. RY*( 14) C 1 0.00000 3.48224 78. RY*( 15) C 1 0.00000 1.27150 79. RY*( 16) C 1 0.00000 2.54816 80. RY*( 17) C 1 0.00000 1.78689 81. RY*( 18) C 1 0.00000 2.70014 82. RY*( 19) C 1 0.00001 0.85806 83. RY*( 20) C 1 0.00000 3.29015 84. RY*( 21) C 1 0.00000 2.93796 85. RY*( 22) C 1 0.00000 3.35654 86. RY*( 1) C 2 0.01673 0.88415 87. RY*( 2) C 2 0.00432 1.58667 88. RY*( 3) C 2 0.00184 2.19684 89. RY*( 4) C 2 0.00146 1.43916 90. RY*( 5) C 2 0.00088 1.82387 91. RY*( 6) C 2 0.00040 1.84047 92. RY*( 7) C 2 0.00025 2.17586 93. RY*( 8) C 2 0.00023 1.93888 94. RY*( 9) C 2 0.00010 1.86737 95. RY*( 10) C 2 0.00005 6.70435 96. RY*( 11) C 2 0.00003 2.48147 97. RY*( 12) C 2 0.00001 3.59742 98. RY*( 13) C 2 0.00001 2.10496 99. RY*( 14) C 2 0.00000 3.02919 100. RY*( 15) C 2 0.00000 13.66474 101. RY*( 16) C 2 0.00000 2.83758 102. RY*( 17) C 2 0.00000 3.17567 103. RY*( 18) C 2 0.00000 2.82190 104. RY*( 19) C 2 0.00001 1.77357 105. RY*( 20) C 2 0.00000 3.02618 106. RY*( 21) C 2 0.00001 1.02111 107. RY*( 22) C 2 0.00001 2.97708 108. RY*( 1) C 3 0.00334 0.90669 109. RY*( 2) C 3 0.00273 0.87929 110. RY*( 3) C 3 0.00178 0.86444 111. RY*( 4) C 3 0.00078 1.62128 112. RY*( 5) C 3 0.00047 1.27427 113. RY*( 6) C 3 0.00045 1.28499 114. RY*( 7) C 3 0.00023 1.86004 115. RY*( 8) C 3 0.00016 1.62723 116. RY*( 9) C 3 0.00014 1.83432 117. RY*( 10) C 3 0.00009 1.36977 118. RY*( 11) C 3 0.00006 3.26962 119. RY*( 12) C 3 0.00007 1.77556 120. RY*( 13) C 3 0.00004 1.98265 121. RY*( 14) C 3 0.00002 1.67186 122. RY*( 15) C 3 0.00003 2.12472 123. RY*( 16) C 3 0.00001 3.06475 124. RY*( 17) C 3 0.00001 1.03048 125. RY*( 18) C 3 0.00000 3.40230 126. RY*( 19) C 3 0.00000 2.91781 127. RY*( 20) C 3 0.00000 21.82363 128. RY*( 21) C 3 0.00000 3.36689 129. RY*( 22) C 3 0.00001 2.95878 130. RY*( 1) C 4 0.00560 1.00118 131. RY*( 2) C 4 0.00398 1.05079 132. RY*( 3) C 4 0.00190 0.90075 133. RY*( 4) C 4 0.00064 1.71972 134. RY*( 5) C 4 0.00042 2.28336 135. RY*( 6) C 4 0.00033 1.56466 136. RY*( 7) C 4 0.00025 2.15519 137. RY*( 8) C 4 0.00016 1.89711 138. RY*( 9) C 4 0.00014 2.16391 139. RY*( 10) C 4 0.00008 2.18831 140. RY*( 11) C 4 0.00006 2.80734 141. RY*( 12) C 4 0.00003 2.10875 142. RY*( 13) C 4 0.00003 1.75935 143. RY*( 14) C 4 0.00003 2.35635 144. RY*( 15) C 4 0.00003 2.13489 145. RY*( 16) C 4 0.00002 2.14954 146. RY*( 17) C 4 0.00001 2.47277 147. RY*( 18) C 4 0.00001 2.97022 148. RY*( 19) C 4 0.00000 20.00834 149. RY*( 20) C 4 0.00000 3.33111 150. RY*( 21) C 4 0.00001 1.71073 151. RY*( 22) C 4 0.00000 3.40893 152. RY*( 1) C 5 0.00896 0.80851 153. RY*( 2) C 5 0.00450 1.00958 154. RY*( 3) C 5 0.00394 1.14090 155. RY*( 4) C 5 0.00126 1.31273 156. RY*( 5) C 5 0.00100 1.09738 157. RY*( 6) C 5 0.00075 1.91737 158. RY*( 7) C 5 0.00050 2.20085 159. RY*( 8) C 5 0.00042 1.31004 160. RY*( 9) C 5 0.00040 2.11570 161. RY*( 10) C 5 0.00034 2.31838 162. RY*( 11) C 5 0.00026 1.82318 163. RY*( 12) C 5 0.00023 1.79030 164. RY*( 13) C 5 0.00014 2.88689 165. RY*( 14) C 5 0.00009 2.60071 166. RY*( 15) C 5 0.00005 3.95319 167. RY*( 16) C 5 0.00003 3.33996 168. RY*( 17) C 5 0.00003 3.33872 169. RY*( 18) C 5 0.00002 4.37791 170. RY*( 19) C 5 0.00001 17.47457 171. RY*( 20) C 5 0.00001 2.98136 172. RY*( 21) C 5 0.00001 2.88158 173. RY*( 22) C 5 0.00001 3.28592 174. RY*( 1) C 6 0.00737 1.19686 175. RY*( 2) C 6 0.00540 1.07411 176. RY*( 3) C 6 0.00148 1.13195 177. RY*( 4) C 6 0.00132 1.23454 178. RY*( 5) C 6 0.00080 0.91815 179. RY*( 6) C 6 0.00070 2.15132 180. RY*( 7) C 6 0.00060 1.15503 181. RY*( 8) C 6 0.00048 2.79567 182. RY*( 9) C 6 0.00044 1.62728 183. RY*( 10) C 6 0.00030 2.33212 184. RY*( 11) C 6 0.00022 1.69695 185. RY*( 12) C 6 0.00018 2.85977 186. RY*( 13) C 6 0.00013 2.38596 187. RY*( 14) C 6 0.00009 3.23399 188. RY*( 15) C 6 0.00006 3.19095 189. RY*( 16) C 6 0.00003 3.46242 190. RY*( 17) C 6 0.00003 4.74472 191. RY*( 18) C 6 0.00001 2.67549 192. RY*( 19) C 6 0.00000 16.73711 193. RY*( 20) C 6 0.00001 3.18176 194. RY*( 21) C 6 0.00000 2.87107 195. RY*( 22) C 6 0.00001 2.68632 196. RY*( 1) C 7 0.00600 1.31432 197. RY*( 2) C 7 0.00205 1.26543 198. RY*( 3) C 7 0.00105 0.64317 199. RY*( 4) C 7 0.00073 1.74088 200. RY*( 5) C 7 0.00055 1.89327 201. RY*( 6) C 7 0.00041 2.17754 202. RY*( 7) C 7 0.00033 2.06469 203. RY*( 8) C 7 0.00017 2.92835 204. RY*( 9) C 7 0.00008 1.66369 205. RY*( 10) C 7 0.00007 1.83027 206. RY*( 11) C 7 0.00005 3.38326 207. RY*( 12) C 7 0.00003 0.95297 208. RY*( 13) C 7 0.00003 1.42045 209. RY*( 14) C 7 0.00001 2.72734 210. RY*( 15) C 7 0.00002 2.49540 211. RY*( 16) C 7 0.00001 2.43735 212. RY*( 17) C 7 0.00001 2.76589 213. RY*( 18) C 7 0.00000 2.91555 214. RY*( 19) C 7 0.00001 1.46421 215. RY*( 20) C 7 0.00001 2.76055 216. RY*( 21) C 7 0.00000 19.48161 217. RY*( 22) C 7 0.00000 3.27794 218. RY*( 1) C 8 0.00646 1.26031 219. RY*( 2) C 8 0.00216 1.30967 220. RY*( 3) C 8 0.00112 0.44581 221. RY*( 4) C 8 0.00070 2.00060 222. RY*( 5) C 8 0.00049 1.96367 223. RY*( 6) C 8 0.00040 2.73514 224. RY*( 7) C 8 0.00012 1.62641 225. RY*( 8) C 8 0.00010 3.49071 226. RY*( 9) C 8 0.00006 2.47953 227. RY*( 10) C 8 0.00005 2.15862 228. RY*( 11) C 8 0.00002 1.83302 229. RY*( 12) C 8 0.00002 4.49957 230. RY*( 13) C 8 0.00001 1.98296 231. RY*( 14) C 8 0.00002 1.92589 232. RY*( 15) C 8 0.00001 0.74642 233. RY*( 16) C 8 0.00001 1.98799 234. RY*( 17) C 8 0.00000 1.32579 235. RY*( 18) C 8 0.00000 3.19809 236. RY*( 19) C 8 0.00000 3.07461 237. RY*( 20) C 8 0.00000 17.40758 238. RY*( 21) C 8 0.00000 1.79834 239. RY*( 22) C 8 0.00000 3.14469 240. RY*( 1) C 9 0.00634 1.27028 241. RY*( 2) C 9 0.00216 1.33160 242. RY*( 3) C 9 0.00135 0.39083 243. RY*( 4) C 9 0.00070 1.88784 244. RY*( 5) C 9 0.00058 1.61514 245. RY*( 6) C 9 0.00038 3.01227 246. RY*( 7) C 9 0.00013 1.95698 247. RY*( 8) C 9 0.00011 3.04600 248. RY*( 9) C 9 0.00004 3.26710 249. RY*( 10) C 9 0.00001 1.27112 250. RY*( 11) C 9 0.00001 1.18721 251. RY*( 12) C 9 0.00002 1.94876 252. RY*( 13) C 9 0.00002 2.63981 253. RY*( 14) C 9 0.00001 1.91580 254. RY*( 15) C 9 0.00000 1.52913 255. RY*( 16) C 9 0.00000 2.64386 256. RY*( 17) C 9 0.00000 19.61748 257. RY*( 18) C 9 0.00000 2.47691 258. RY*( 19) C 9 0.00001 1.69709 259. RY*( 20) C 9 0.00000 2.78080 260. RY*( 21) C 9 0.00001 2.43663 261. RY*( 22) C 9 0.00000 2.37098 262. RY*( 1) C 10 0.00642 1.25229 263. RY*( 2) C 10 0.00216 1.30305 264. RY*( 3) C 10 0.00115 0.40473 265. RY*( 4) C 10 0.00073 2.02617 266. RY*( 5) C 10 0.00041 2.68721 267. RY*( 6) C 10 0.00042 2.02803 268. RY*( 7) C 10 0.00013 2.15040 269. RY*( 8) C 10 0.00009 4.07146 270. RY*( 9) C 10 0.00005 1.42557 271. RY*( 10) C 10 0.00005 2.48948 272. RY*( 11) C 10 0.00003 1.90622 273. RY*( 12) C 10 0.00003 2.59545 274. RY*( 13) C 10 0.00001 3.30877 275. RY*( 14) C 10 0.00001 1.83755 276. RY*( 15) C 10 0.00002 2.49366 277. RY*( 16) C 10 0.00000 2.38841 278. RY*( 17) C 10 0.00000 2.23056 279. RY*( 18) C 10 0.00001 1.94918 280. RY*( 19) C 10 0.00000 2.74200 281. RY*( 20) C 10 0.00001 1.87211 282. RY*( 21) C 10 0.00000 16.52068 283. RY*( 22) C 10 0.00000 2.75082 284. RY*( 1) C 11 0.00555 1.35607 285. RY*( 2) C 11 0.00192 1.31839 286. RY*( 3) C 11 0.00118 0.72535 287. RY*( 4) C 11 0.00079 1.79980 288. RY*( 5) C 11 0.00053 1.80860 289. RY*( 6) C 11 0.00039 2.38959 290. RY*( 7) C 11 0.00029 1.62999 291. RY*( 8) C 11 0.00019 2.09644 292. RY*( 9) C 11 0.00012 1.71645 293. RY*( 10) C 11 0.00006 2.35983 294. RY*( 11) C 11 0.00005 2.70889 295. RY*( 12) C 11 0.00003 1.69835 296. RY*( 13) C 11 0.00002 3.13838 297. RY*( 14) C 11 0.00003 2.73626 298. RY*( 15) C 11 0.00002 1.02896 299. RY*( 16) C 11 0.00002 1.41006 300. RY*( 17) C 11 0.00001 2.59892 301. RY*( 18) C 11 0.00000 3.45806 302. RY*( 19) C 11 0.00000 19.68570 303. RY*( 20) C 11 0.00000 1.98314 304. RY*( 21) C 11 0.00000 2.82675 305. RY*( 22) C 11 0.00000 3.35867 306. RY*( 1) H 12 0.00140 0.63103 307. RY*( 2) H 12 0.00024 2.37987 308. RY*( 3) H 12 0.00020 2.03113 309. RY*( 4) H 12 0.00006 2.92750 310. RY*( 5) H 12 0.00005 2.63744 311. RY*( 1) H 13 0.00056 1.18173 312. RY*( 2) H 13 0.00021 1.92360 313. RY*( 3) H 13 0.00016 2.02628 314. RY*( 4) H 13 0.00005 2.66068 315. RY*( 5) H 13 0.00004 2.68678 316. RY*( 1) H 14 0.00050 1.14448 317. RY*( 2) H 14 0.00021 1.92323 318. RY*( 3) H 14 0.00016 2.11509 319. RY*( 4) H 14 0.00005 2.56301 320. RY*( 5) H 14 0.00004 2.68048 321. RY*( 1) H 15 0.00049 1.22609 322. RY*( 2) H 15 0.00021 1.93954 323. RY*( 3) H 15 0.00017 2.07014 324. RY*( 4) H 15 0.00005 2.57836 325. RY*( 5) H 15 0.00004 2.64487 326. RY*( 1) H 16 0.00070 1.49911 327. RY*( 2) H 16 0.00021 1.97410 328. RY*( 3) H 16 0.00016 2.06947 329. RY*( 4) H 16 0.00005 2.43963 330. RY*( 5) H 16 0.00005 2.72120 331. RY*( 1) C 17 0.00810 1.12860 332. RY*( 2) C 17 0.00446 0.93387 333. RY*( 3) C 17 0.00173 1.13288 334. RY*( 4) C 17 0.00155 1.16598 335. RY*( 5) C 17 0.00119 0.66338 336. RY*( 6) C 17 0.00081 1.05601 337. RY*( 7) C 17 0.00068 1.51964 338. RY*( 8) C 17 0.00052 2.66522 339. RY*( 9) C 17 0.00047 2.99337 340. RY*( 10) C 17 0.00036 2.48944 341. RY*( 11) C 17 0.00020 2.41189 342. RY*( 12) C 17 0.00015 2.72852 343. RY*( 13) C 17 0.00012 2.33408 344. RY*( 14) C 17 0.00008 3.04690 345. RY*( 15) C 17 0.00005 3.58702 346. RY*( 16) C 17 0.00004 2.47401 347. RY*( 17) C 17 0.00002 3.04726 348. RY*( 18) C 17 0.00002 2.44469 349. RY*( 19) C 17 0.00003 2.09358 350. RY*( 20) C 17 0.00000 4.35563 351. RY*( 21) C 17 0.00001 2.84551 352. RY*( 22) C 17 0.00000 18.09332 353. RY*( 1) C 18 0.00588 1.38181 354. RY*( 2) C 18 0.00199 1.15951 355. RY*( 3) C 18 0.00131 0.69228 356. RY*( 4) C 18 0.00079 1.80449 357. RY*( 5) C 18 0.00058 1.62475 358. RY*( 6) C 18 0.00043 2.32899 359. RY*( 7) C 18 0.00035 1.68586 360. RY*( 8) C 18 0.00017 2.51322 361. RY*( 9) C 18 0.00010 1.55093 362. RY*( 10) C 18 0.00005 2.09801 363. RY*( 11) C 18 0.00005 2.14555 364. RY*( 12) C 18 0.00003 1.38078 365. RY*( 13) C 18 0.00003 2.43798 366. RY*( 14) C 18 0.00003 2.63303 367. RY*( 15) C 18 0.00001 2.30688 368. RY*( 16) C 18 0.00000 3.68569 369. RY*( 17) C 18 0.00001 3.05176 370. RY*( 18) C 18 0.00001 1.63465 371. RY*( 19) C 18 0.00000 19.00896 372. RY*( 20) C 18 0.00000 3.12025 373. RY*( 21) C 18 0.00001 2.57634 374. RY*( 22) C 18 0.00001 2.74656 375. RY*( 1) C 19 0.00646 1.25336 376. RY*( 2) C 19 0.00215 1.27595 377. RY*( 3) C 19 0.00122 0.43019 378. RY*( 4) C 19 0.00075 1.93227 379. RY*( 5) C 19 0.00041 2.09386 380. RY*( 6) C 19 0.00040 2.67371 381. RY*( 7) C 19 0.00014 2.01177 382. RY*( 8) C 19 0.00009 3.76722 383. RY*( 9) C 19 0.00006 2.13257 384. RY*( 10) C 19 0.00005 1.01869 385. RY*( 11) C 19 0.00005 1.64416 386. RY*( 12) C 19 0.00003 2.86921 387. RY*( 13) C 19 0.00000 2.57570 388. RY*( 14) C 19 0.00001 1.80952 389. RY*( 15) C 19 0.00000 1.98781 390. RY*( 16) C 19 0.00000 2.82484 391. RY*( 17) C 19 0.00000 16.78986 392. RY*( 18) C 19 0.00001 3.66351 393. RY*( 19) C 19 0.00001 1.10504 394. RY*( 20) C 19 0.00001 3.23363 395. RY*( 21) C 19 0.00001 2.56852 396. RY*( 22) C 19 0.00001 2.66696 397. RY*( 1) C 20 0.00633 1.26308 398. RY*( 2) C 20 0.00217 1.33017 399. RY*( 3) C 20 0.00130 0.38697 400. RY*( 4) C 20 0.00072 1.84922 401. RY*( 5) C 20 0.00059 1.57601 402. RY*( 6) C 20 0.00037 3.01732 403. RY*( 7) C 20 0.00013 2.16330 404. RY*( 8) C 20 0.00011 2.63681 405. RY*( 9) C 20 0.00004 2.74185 406. RY*( 10) C 20 0.00004 2.58527 407. RY*( 11) C 20 0.00002 3.06375 408. RY*( 12) C 20 0.00002 2.24544 409. RY*( 13) C 20 0.00002 0.96772 410. RY*( 14) C 20 0.00000 2.95852 411. RY*( 15) C 20 0.00000 0.83115 412. RY*( 16) C 20 0.00000 3.23360 413. RY*( 17) C 20 0.00001 3.24691 414. RY*( 18) C 20 0.00000 2.66052 415. RY*( 19) C 20 0.00000 1.66833 416. RY*( 20) C 20 0.00000 18.84278 417. RY*( 21) C 20 0.00000 1.47080 418. RY*( 22) C 20 0.00000 1.47495 419. RY*( 1) C 21 0.00646 1.25826 420. RY*( 2) C 21 0.00215 1.30409 421. RY*( 3) C 21 0.00119 0.43843 422. RY*( 4) C 21 0.00071 1.96523 423. RY*( 5) C 21 0.00046 2.00150 424. RY*( 6) C 21 0.00040 2.57535 425. RY*( 7) C 21 0.00012 1.69516 426. RY*( 8) C 21 0.00010 4.12350 427. RY*( 9) C 21 0.00007 1.82136 428. RY*( 10) C 21 0.00005 1.51983 429. RY*( 11) C 21 0.00005 1.41376 430. RY*( 12) C 21 0.00001 2.96170 431. RY*( 13) C 21 0.00001 2.76430 432. RY*( 14) C 21 0.00001 2.83510 433. RY*( 15) C 21 0.00001 1.36631 434. RY*( 16) C 21 0.00001 2.98113 435. RY*( 17) C 21 0.00000 2.64290 436. RY*( 18) C 21 0.00000 18.37706 437. RY*( 19) C 21 0.00001 0.74812 438. RY*( 20) C 21 0.00001 3.19882 439. RY*( 21) C 21 0.00000 1.71852 440. RY*( 22) C 21 0.00001 2.69782 441. RY*( 1) C 22 0.00598 1.32351 442. RY*( 2) C 22 0.00195 1.23826 443. RY*( 3) C 22 0.00110 0.72648 444. RY*( 4) C 22 0.00074 1.85565 445. RY*( 5) C 22 0.00053 1.78677 446. RY*( 6) C 22 0.00038 2.43120 447. RY*( 7) C 22 0.00030 1.64269 448. RY*( 8) C 22 0.00021 2.13499 449. RY*( 9) C 22 0.00008 1.22799 450. RY*( 10) C 22 0.00009 2.06915 451. RY*( 11) C 22 0.00004 2.28037 452. RY*( 12) C 22 0.00004 2.58660 453. RY*( 13) C 22 0.00002 2.73500 454. RY*( 14) C 22 0.00002 2.77838 455. RY*( 15) C 22 0.00003 2.15212 456. RY*( 16) C 22 0.00002 1.98704 457. RY*( 17) C 22 0.00002 2.47855 458. RY*( 18) C 22 0.00000 2.67469 459. RY*( 19) C 22 0.00000 2.86528 460. RY*( 20) C 22 0.00000 3.03740 461. RY*( 21) C 22 0.00000 3.15254 462. RY*( 22) C 22 0.00000 18.54609 463. RY*( 1) H 23 0.00053 1.51517 464. RY*( 2) H 23 0.00021 1.98001 465. RY*( 3) H 23 0.00015 2.03607 466. RY*( 4) H 23 0.00004 2.74464 467. RY*( 5) H 23 0.00005 2.45795 468. RY*( 1) H 24 0.00049 1.20492 469. RY*( 2) H 24 0.00021 1.91925 470. RY*( 3) H 24 0.00018 2.07241 471. RY*( 4) H 24 0.00005 2.56772 472. RY*( 5) H 24 0.00004 2.67275 473. RY*( 1) H 25 0.00050 1.13918 474. RY*( 2) H 25 0.00022 1.91727 475. RY*( 3) H 25 0.00016 2.11597 476. RY*( 4) H 25 0.00004 2.67166 477. RY*( 5) H 25 0.00005 2.54967 478. RY*( 1) H 26 0.00057 1.17522 479. RY*( 2) H 26 0.00021 1.91974 480. RY*( 3) H 26 0.00016 2.02508 481. RY*( 4) H 26 0.00005 2.65526 482. RY*( 5) H 26 0.00004 2.68144 483. RY*( 1) H 27 0.00131 0.59405 484. RY*( 2) H 27 0.00023 2.18199 485. RY*( 3) H 27 0.00021 2.22398 486. RY*( 4) H 27 0.00006 2.85796 487. RY*( 5) H 27 0.00004 2.69228 488. RY*( 1) H 28 0.00218 0.61525 489. RY*( 2) H 28 0.00032 2.24914 490. RY*( 3) H 28 0.00020 2.23711 491. RY*( 4) H 28 0.00006 2.59298 492. RY*( 5) H 28 0.00004 2.90041 493. RY*( 1) H 29 0.00122 0.79423 494. RY*( 2) H 29 0.00017 2.16802 495. RY*( 3) H 29 0.00017 2.02844 496. RY*( 4) H 29 0.00008 2.07395 497. RY*( 5) H 29 0.00004 2.98795 498. RY*( 1) H 30 0.00095 1.06291 499. RY*( 2) H 30 0.00016 2.25423 500. RY*( 3) H 30 0.00013 2.01406 501. RY*( 4) H 30 0.00006 2.85309 502. RY*( 5) H 30 0.00007 2.02887 503. RY*( 1) O 31 0.00507 0.81260 504. RY*( 2) O 31 0.00061 0.74825 505. RY*( 3) O 31 0.00057 0.87638 506. RY*( 4) O 31 0.00023 1.65973 507. RY*( 5) O 31 0.00009 1.89592 508. RY*( 6) O 31 0.00009 2.06278 509. RY*( 7) O 31 0.00002 1.98299 510. RY*( 8) O 31 0.00003 2.80216 511. RY*( 9) O 31 0.00002 1.69643 512. RY*( 10) O 31 0.00002 2.09631 513. RY*( 11) O 31 0.00002 1.16761 514. RY*( 12) O 31 0.00000 4.90933 515. RY*( 13) O 31 0.00000 3.66308 516. RY*( 14) O 31 0.00000 6.43123 517. RY*( 15) O 31 0.00000 1.92616 518. RY*( 16) O 31 0.00000 6.63138 519. RY*( 17) O 31 0.00000 1.56742 520. RY*( 18) O 31 0.00000 6.63716 521. RY*( 19) O 31 0.00000 49.46915 522. RY*( 20) O 31 0.00000 6.07693 523. RY*( 21) O 31 0.00000 4.79169 524. RY*( 22) O 31 0.00000 6.71742 525. RY*( 1) H 32 0.00150 0.89535 526. RY*( 2) H 32 0.00012 2.13918 527. RY*( 3) H 32 0.00012 1.91870 528. RY*( 4) H 32 0.00008 2.22680 529. RY*( 5) H 32 0.00003 2.33212 530. RY*( 1) H 33 0.00082 0.79016 531. RY*( 2) H 33 0.00012 1.92667 532. RY*( 3) H 33 0.00012 1.93908 533. RY*( 4) H 33 0.00006 2.21339 534. RY*( 5) H 33 0.00003 2.58288 535. RY*( 1) H 34 0.00082 0.70205 536. RY*( 2) H 34 0.00012 1.99272 537. RY*( 3) H 34 0.00011 1.96706 538. RY*( 4) H 34 0.00007 2.26953 539. RY*( 5) H 34 0.00003 2.54535 540. BD*( 1) C 1 - C 2 0.05600 0.37714 541. BD*( 1) C 1 - H 32 0.00443 0.39470 542. BD*( 1) C 1 - H 33 0.00550 0.37340 543. BD*( 1) C 1 - H 34 0.00574 0.37662 544. BD*( 1) C 2 - C 3 0.07210 0.37253 545. BD*( 1) C 2 - O 31 0.01483 0.61965 546. BD*( 2) C 2 - O 31 0.09260 0.01167 547. BD*( 1) C 3 - C 4 0.01533 0.42610 548. BD*( 1) C 3 - H 29 0.01874 0.36300 549. BD*( 1) C 3 - H 30 0.01339 0.38877 550. BD*( 1) C 4 - C 5 0.02079 0.64538 551. BD*( 2) C 4 - C 5 0.09807 0.05748 552. BD*( 1) C 4 - H 28 0.01707 0.44440 553. BD*( 1) C 5 - C 6 0.03437 0.46541 554. BD*( 1) C 5 - C 17 0.03671 0.45811 555. BD*( 1) C 6 - C 7 0.02455 0.56598 556. BD*( 1) C 6 - C 11 0.02435 0.56577 557. BD*( 2) C 6 - C 11 0.36260 0.03701 559(v),564(v),551(v),286(g) 554(v),198(v),570(r) 558. BD*( 1) C 7 - C 8 0.01534 0.58034 559. BD*( 2) C 7 - C 8 0.31986 0.03532 557(v),564(v),220(g),198(g) 200(g) 560. BD*( 1) C 7 - H 16 0.01439 0.44547 561. BD*( 1) C 8 - C 9 0.01650 0.57546 562. BD*( 1) C 8 - H 15 0.01406 0.43826 563. BD*( 1) C 9 - C 10 0.01650 0.57590 564. BD*( 2) C 9 - C 10 0.33826 0.03309 559(v),557(v),242(g),264(g) 565. BD*( 1) C 9 - H 14 0.01409 0.43839 566. BD*( 1) C 10 - C 11 0.01519 0.58017 567. BD*( 1) C 10 - H 13 0.01411 0.43741 568. BD*( 1) C 11 - H 12 0.01458 0.44307 569. BD*( 1) C 17 - C 18 0.02578 0.55999 570. BD*( 2) C 17 - C 18 0.35379 0.02979 580(v),575(v),551(v),355(g) 553(v),550(v),557(r),443(v) 571. BD*( 1) C 17 - C 22 0.02610 0.56090 572. BD*( 1) C 18 - C 19 0.01590 0.56747 573. BD*( 1) C 18 - H 27 0.01467 0.43357 574. BD*( 1) C 19 - C 20 0.01640 0.56927 575. BD*( 2) C 19 - C 20 0.33156 0.02591 580(v),570(v),399(g),377(g) 576. BD*( 1) C 19 - H 26 0.01404 0.42986 577. BD*( 1) C 20 - C 21 0.01646 0.56705 578. BD*( 1) C 20 - H 25 0.01407 0.43203 579. BD*( 1) C 21 - C 22 0.01533 0.57251 580. BD*( 2) C 21 - C 22 0.31513 0.02899 570(v),575(v),421(g),445(g) 443(g) 581. BD*( 1) C 21 - H 24 0.01401 0.43184 582. BD*( 1) C 22 - H 23 0.01438 0.43696 ------------------------------- Total Lewis 122.83788 ( 97.4904%) Valence non-Lewis 2.89766 ( 2.2997%) Rydberg non-Lewis 0.26446 ( 0.2099%) ------------------------------- Total unit 1 126.00000 (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)\C17H16O1\ESSELMAN\01-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C17H16O 5,5-diphenylpent-4-en-2-one\\0,1\C\C,1,1.514167628\C,2,1.529218391,1,1 15.7615412\C,3,1.496294322,2,113.572643,1,167.6140936,0\C,4,1.34216789 5,3,127.1279994,2,-136.667702,0\C,5,1.489747863,4,120.3142496,3,175.26 06878,0\C,6,1.40129531,5,121.2422219,4,-36.21689717,0\C,7,1.38933867,6 ,120.939476,5,178.3139198,0\C,8,1.391533068,7,120.315702,6,0.32261432, 0\C,9,1.391089447,8,119.4108059,7,0.34973952,0\C,10,1.389680558,9,120. 2727832,8,-0.15182709,0\H,11,1.083184341,10,119.5265348,9,179.9269784, 0\H,10,1.083822629,9,120.0778768,8,179.8251393,0\H,9,1.083525775,8,120 .2849977,7,179.7636219,0\H,8,1.083807166,7,119.6112321,6,179.5890398,0 \H,7,1.083171922,6,119.4083199,11,177.6246458,0\C,5,1.492848998,4,122. 5475367,3,-4.67015215,0\C,17,1.39835992,5,121.402674,4,-57.53011305,0\ C,18,1.391819963,17,120.9507538,5,179.786598,0\C,19,1.390244972,18,120 .145685,17,-0.14455443,0\C,20,1.392349378,19,119.5246384,18,0.46308569 ,0\C,21,1.389311834,20,120.2373946,19,0.059483,0\H,22,1.083671643,21,1 19.8011489,20,179.3874866,0\H,21,1.083745422,20,120.0473151,19,179.850 9789,0\H,20,1.083511179,19,120.2445432,18,-179.935912,0\H,19,1.0838346 47,18,119.7496021,17,179.5016691,0\H,18,1.083686272,17,119.2628069,22, 178.2899013,0\H,4,1.083804748,3,114.4543118,2,40.77417484,0\H,3,1.1011 11742,2,105.105108,1,-70.95640157,0\H,3,1.092503255,2,109.063397,1,41. 4066186,0\O,2,1.209536029,1,121.7638684,3,-179.5317951,0\H,1,1.0884291 76,2,110.0554078,3,167.8754546,0\H,1,1.094564807,2,109.1424963,3,-72.3 9651429,0\H,1,1.09295173,2,111.1870056,3,45.40663202,0\\Version=ES64L- G16RevC.01\State=1-A\HF=-732.8700754\RMSD=3.399e-09\Dipole=0.9596416,0 .0560883,-0.6535255\Quadrupole=-6.3410077,-0.4190266,6.7600343,-1.7451 234,-3.0777168,3.0429888\PG=C01 [X(C17H16O1)]\\@ The archive entry for this job was punched. MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 43 minutes 24.1 seconds. Elapsed time: 0 days 0 hours 2 minutes 44.1 seconds. File lengths (MBytes): RWF= 180 Int= 0 D2E= 0 Chk= 21 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 1 14:06:50 2026.