Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/123048/Gau-1404362.inp" -scrdir="/scratch/webmo-1704971/123048/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1404363. 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 21-Mar-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --------------------- C15H12O2 C1 keto-enol --------------------- 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 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 3 A12 4 D11 0 H 14 B14 2 A13 3 D12 0 C 1 B15 2 A14 3 D13 0 O 16 B16 1 A15 2 D14 0 C 16 B17 1 A16 2 D15 0 C 18 B18 16 A17 1 D16 0 C 19 B19 18 A18 16 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 C 18 B22 16 A21 1 D20 0 H 23 B23 18 A22 16 D21 0 H 22 B24 23 A23 18 D22 0 H 21 B25 22 A24 23 D23 0 H 20 B26 21 A25 22 D24 0 H 19 B27 18 A26 16 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.37662 B2 1.47589 B3 1.40027 B4 1.38836 B5 1.39108 B6 1.39238 B7 1.40031 B8 1.08207 B9 1.08331 B10 1.08348 B11 1.08336 B12 1.08124 B13 1.32334 B14 1.0167 B15 1.43576 B16 1.25493 B17 1.4937 B18 1.39887 B19 1.38939 B20 1.39113 B21 1.39263 B22 1.39942 B23 1.08188 B24 1.08348 B25 1.08363 B26 1.0834 B27 1.08191 B28 1.07606 A1 124.44578 A2 119.30704 A3 120.51214 A4 120.22166 A5 119.72486 A6 118.78211 A7 120.20764 A8 119.72061 A9 120.1871 A10 120.08014 A11 120.44358 A12 114.75732 A13 105.31096 A14 120.4812 A15 120.79848 A16 120.80969 A17 123.01207 A18 120.54899 A19 120.10212 A20 119.81189 A21 118.15654 A22 118.39646 A23 119.85838 A24 120.13963 A25 120.10493 A26 120.49725 A27 119.21422 D1 164.13364 D2 -179.42771 D3 -0.43658 D4 -0.10498 D5 0.73638 D6 178.17664 D7 179.56486 D8 -179.79017 D9 179.83372 D10 179.84347 D11 -14.89379 D12 178.43999 D13 -179.1713 D14 0.80458 D15 179.99093 D16 13.30688 D17 179.44209 D18 0.3164 D19 -0.38298 D20 -167.39805 D21 0.13421 D22 -179.6079 D23 179.80857 D24 179.45338 D25 0.60542 D26 -2.14844 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 1.376623 3 6 0 1.217110 0.000000 2.211424 4 6 0 1.118003 0.333827 3.567701 5 6 0 2.248579 0.353310 4.373282 6 6 0 3.493025 0.031639 3.841308 7 6 0 3.600892 -0.312646 2.496483 8 6 0 2.473717 -0.328361 1.687977 9 1 0 2.572303 -0.618466 0.650198 10 1 0 4.565148 -0.575941 2.078808 11 1 0 4.374448 0.043726 4.471287 12 1 0 2.157625 0.619407 5.419511 13 1 0 0.148605 0.580768 3.978027 14 8 0 -1.136635 0.020397 2.054025 15 1 0 -1.868885 0.044260 1.349105 16 6 0 -1.237202 0.017896 -0.728297 17 8 0 -2.337359 0.048947 -0.125350 18 6 0 -1.245762 0.018223 -2.221971 19 6 0 -0.112612 -0.267993 -2.990668 20 6 0 -0.181283 -0.264417 -4.378355 21 6 0 -1.381303 0.031588 -5.016776 22 6 0 -2.515743 0.316532 -4.260943 23 6 0 -2.449620 0.304845 -2.875381 24 1 0 -3.323714 0.516483 -2.274024 25 1 0 -3.452610 0.546246 -4.754350 26 1 0 -1.433027 0.037509 -6.099156 27 1 0 0.701991 -0.495469 -4.961625 28 1 0 0.826721 -0.514047 -2.513552 29 1 0 0.938523 0.035209 -0.525198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376623 0.000000 3 C 2.524233 1.475890 0.000000 4 C 3.753647 2.482377 1.400268 0.000000 5 C 4.930165 3.763098 2.421236 1.388359 0.000000 6 C 5.192097 4.275149 2.799520 2.409752 1.391084 7 C 4.392789 3.783947 2.421037 2.780318 2.407202 8 C 3.012700 2.514764 1.400314 2.410356 2.779609 9 H 2.724335 2.743526 2.157887 3.396126 3.861412 10 H 5.049131 4.654605 3.399802 3.863585 3.390370 11 H 6.255407 5.358606 3.882998 3.391911 2.150527 12 H 5.866013 4.624279 3.400008 2.142795 1.083363 13 H 4.022943 2.669584 2.144733 1.081240 2.148920 14 O 2.347632 1.323341 2.359090 2.733651 4.116972 15 H 2.305379 1.869611 3.204515 3.731959 5.118072 16 C 1.435759 2.441654 3.829612 4.909420 6.187833 17 O 2.341229 2.778770 4.254075 5.065502 6.431264 18 C 2.547432 3.808166 5.071594 6.261573 7.471283 19 C 3.004762 4.376954 5.376034 6.699911 7.758156 20 C 4.390077 5.763900 6.741707 8.073776 9.103679 21 C 5.203561 6.540990 7.681122 8.946012 10.072375 22 C 4.958306 6.181530 7.478364 8.630880 9.861540 23 C 3.789642 4.916615 6.278011 7.364922 8.638202 24 H 4.060174 4.963975 6.403521 7.340842 8.675468 25 H 5.901080 7.057459 8.403968 9.496955 10.763570 26 H 6.265356 7.611980 8.722980 10.002184 11.105220 27 H 5.035474 6.396222 7.208569 8.579639 9.500150 28 H 2.695488 4.010134 4.768862 6.146981 7.085370 29 H 1.076056 2.121081 2.750991 4.107701 5.080604 6 7 8 9 10 6 C 0.000000 7 C 1.392380 0.000000 8 C 2.409445 1.387246 0.000000 9 H 3.384309 2.135483 1.082065 0.000000 10 H 2.150583 1.083313 2.141992 2.452380 0.000000 11 H 1.083479 2.150638 3.390876 4.276324 2.478772 12 H 2.149299 3.390551 3.862968 4.944758 4.287811 13 H 3.391958 3.861534 3.387770 4.287997 4.944781 14 O 4.962687 4.769785 3.645582 4.016852 5.732937 15 H 5.912809 5.600206 4.371712 4.544428 6.504913 16 C 6.576969 5.823711 4.441755 4.100919 6.473001 17 O 7.051812 6.501352 5.155285 5.015147 7.272785 18 C 7.695430 6.772247 5.407618 4.819995 7.253717 19 C 7.730866 6.625777 5.346256 4.537345 6.904770 20 C 9.008388 7.846692 6.622197 5.744035 8.020013 21 C 10.110625 9.021631 7.742381 6.940329 9.277752 22 C 10.091231 9.136296 7.791037 7.133145 9.546098 23 C 8.972379 8.114611 6.742732 6.204992 8.632887 24 H 9.170621 8.449577 7.072582 6.678488 9.076050 25 H 11.063092 10.152052 8.797151 8.177119 10.594140 26 H 11.094091 9.967344 8.719860 7.875707 10.160390 27 H 9.249829 8.003775 6.883614 5.916566 8.031074 28 H 6.913118 5.730361 4.516627 3.614869 5.921945 29 H 5.058841 4.042247 2.717930 2.116148 4.506302 11 12 13 14 15 11 H 0.000000 12 H 2.478879 0.000000 13 H 4.288295 2.472960 0.000000 14 O 6.017951 4.747363 2.380680 0.000000 15 H 6.980489 5.754283 3.356983 1.016696 0.000000 16 C 7.650291 7.048561 4.938296 2.784140 2.171478 17 O 8.134953 7.160712 4.827065 2.488419 1.547097 18 C 8.739972 8.386699 6.379709 4.277389 3.625127 19 C 8.712729 8.756287 7.025050 5.155649 4.692081 20 C 9.958203 10.111865 8.405491 6.509173 5.978886 21 C 11.097395 11.035653 9.140498 7.075043 6.384540 22 C 11.126590 10.753758 8.663094 6.470585 5.653778 23 C 10.030435 9.493729 7.334583 5.109196 4.272171 24 H 10.246190 9.447018 7.151872 4.874569 3.932758 25 H 12.108994 11.618414 9.445864 7.210702 6.325531 26 H 12.060724 12.079366 10.215004 8.158585 7.461007 27 H 10.136937 10.541812 9.021191 7.270902 6.835644 28 H 7.854009 8.123393 6.618086 5.000316 4.743218 29 H 6.063870 6.096479 4.604415 3.310422 3.375593 16 17 18 19 20 16 C 0.000000 17 O 1.254932 0.000000 18 C 1.493699 2.363968 0.000000 19 C 2.542588 3.641427 1.398872 0.000000 20 C 3.810195 4.778589 2.421362 1.389390 0.000000 21 C 4.290922 4.984014 2.798122 2.409241 1.391132 22 C 3.768746 4.148078 2.420589 2.780344 2.408525 23 C 2.482391 2.764191 1.399418 2.408951 2.779990 24 H 2.644124 2.410038 2.137489 3.382330 3.861721 25 H 4.625612 4.787351 3.400284 3.863826 3.391184 26 H 5.374464 6.041879 3.881753 3.391096 2.149227 27 H 4.684557 5.737908 3.400489 2.144760 1.083403 28 H 2.780266 4.003982 2.159518 1.081910 2.134450 29 H 2.185252 3.300222 2.765941 2.697287 4.023750 21 22 23 24 25 21 C 0.000000 22 C 1.392635 0.000000 23 C 2.408640 1.387189 0.000000 24 H 3.395699 2.154216 1.081878 0.000000 25 H 2.150361 1.083484 2.143545 2.483851 0.000000 26 H 1.083631 2.151547 3.390820 4.293688 2.479120 27 H 2.149638 3.391772 3.863363 4.945053 4.288221 28 H 3.382192 3.862034 3.396457 4.283162 4.945510 29 H 5.055283 5.095772 4.132261 4.632136 6.117919 26 27 28 29 26 H 0.000000 27 H 2.477165 0.000000 28 H 4.274018 2.451318 0.000000 29 H 6.057497 4.474310 2.065850 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003886 -0.082396 -0.028492 2 6 0 1.209197 -0.742848 -0.106711 3 6 0 2.528117 -0.085339 -0.026823 4 6 0 3.667469 -0.861921 0.217200 5 6 0 4.918983 -0.267935 0.309040 6 6 0 5.054676 1.107357 0.150064 7 6 0 3.929591 1.887305 -0.104077 8 6 0 2.677156 1.297230 -0.191654 9 1 0 1.816381 1.915352 -0.410417 10 1 0 4.029949 2.957247 -0.240897 11 1 0 6.032077 1.569886 0.218475 12 1 0 5.790863 -0.880618 0.504284 13 1 0 3.558205 -1.930860 0.337662 14 8 0 1.253160 -2.058329 -0.243851 15 1 0 0.282183 -2.359509 -0.256705 16 6 0 -1.231504 -0.810598 -0.098765 17 8 0 -1.235117 -2.059916 -0.217280 18 6 0 -2.543436 -0.101469 -0.014466 19 6 0 -2.668804 1.286425 -0.136431 20 6 0 -3.916982 1.892065 -0.061217 21 6 0 -5.055939 1.119959 0.143425 22 6 0 -4.942456 -0.262734 0.264724 23 6 0 -3.697363 -0.868604 0.181310 24 1 0 -3.593297 -1.942143 0.265836 25 1 0 -5.827258 -0.867766 0.422834 26 1 0 -6.028617 1.593577 0.205393 27 1 0 -4.000761 2.967218 -0.165086 28 1 0 -1.797061 1.903362 -0.309582 29 1 0 -0.002568 0.981227 0.134486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3346719 0.2008323 0.1754627 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 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 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.8588500000D+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 **** 15 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 **** 16 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.8588500000D+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 **** 18 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 19 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 20 0 S 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 **** 21 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 **** 22 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 23 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 26 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 27 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 28 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 29 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1046.8277726064 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.18D-06 NBF= 531 NBsUse= 529 1.00D-06 EigRej= 6.05D-07 NBFU= 529 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) = -729.495859405 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15491 -19.11375 -10.26865 -10.26488 -10.20124 Alpha occ. eigenvalues -- -10.19402 -10.19309 -10.19137 -10.19127 -10.18963 Alpha occ. eigenvalues -- -10.18905 -10.18865 -10.18787 -10.18666 -10.18477 Alpha occ. eigenvalues -- -10.18343 -10.17216 -1.08519 -1.03544 -0.87938 Alpha occ. eigenvalues -- -0.87363 -0.80564 -0.77914 -0.76700 -0.76277 Alpha occ. eigenvalues -- -0.75140 -0.67276 -0.64706 -0.62476 -0.61838 Alpha occ. eigenvalues -- -0.59298 -0.57751 -0.54542 -0.52887 -0.49942 Alpha occ. eigenvalues -- -0.49255 -0.48049 -0.46778 -0.46543 -0.44773 Alpha occ. eigenvalues -- -0.44283 -0.44036 -0.43699 -0.43589 -0.43075 Alpha occ. eigenvalues -- -0.40561 -0.38518 -0.38119 -0.37181 -0.36987 Alpha occ. eigenvalues -- -0.36740 -0.35901 -0.35480 -0.28658 -0.27427 Alpha occ. eigenvalues -- -0.27284 -0.27182 -0.26715 -0.24064 Alpha virt. eigenvalues -- -0.08833 -0.04307 -0.02774 -0.02446 -0.00727 Alpha virt. eigenvalues -- 0.00295 0.01304 0.01383 0.02189 0.02469 Alpha virt. eigenvalues -- 0.03679 0.03765 0.03971 0.04667 0.05431 Alpha virt. eigenvalues -- 0.05662 0.05690 0.06341 0.06474 0.07715 Alpha virt. eigenvalues -- 0.08099 0.08542 0.08673 0.08847 0.09037 Alpha virt. eigenvalues -- 0.10241 0.11201 0.11567 0.11750 0.12610 Alpha virt. eigenvalues -- 0.12936 0.13119 0.13361 0.13899 0.14073 Alpha virt. eigenvalues -- 0.14459 0.15039 0.15158 0.15405 0.15704 Alpha virt. eigenvalues -- 0.15945 0.16274 0.16558 0.16918 0.17550 Alpha virt. eigenvalues -- 0.17959 0.18646 0.18867 0.18961 0.19260 Alpha virt. eigenvalues -- 0.19400 0.19717 0.19803 0.20218 0.20424 Alpha virt. eigenvalues -- 0.21047 0.21393 0.21560 0.22030 0.22443 Alpha virt. eigenvalues -- 0.22623 0.23207 0.23347 0.23659 0.23881 Alpha virt. eigenvalues -- 0.24575 0.24992 0.25696 0.26017 0.26188 Alpha virt. eigenvalues -- 0.26543 0.27535 0.27674 0.28230 0.28759 Alpha virt. eigenvalues -- 0.29210 0.29624 0.29912 0.30360 0.30629 Alpha virt. eigenvalues -- 0.31411 0.31653 0.32641 0.32810 0.33870 Alpha virt. eigenvalues -- 0.34126 0.34623 0.34849 0.35162 0.36121 Alpha virt. eigenvalues -- 0.37112 0.37998 0.38817 0.39230 0.40197 Alpha virt. eigenvalues -- 0.41191 0.41764 0.43251 0.45548 0.46726 Alpha virt. eigenvalues -- 0.47588 0.48226 0.48390 0.48756 0.49561 Alpha virt. eigenvalues -- 0.50163 0.50495 0.50848 0.51406 0.51507 Alpha virt. eigenvalues -- 0.52238 0.52810 0.53341 0.53483 0.53766 Alpha virt. eigenvalues -- 0.54631 0.55301 0.55613 0.55714 0.56034 Alpha virt. eigenvalues -- 0.57357 0.57708 0.58516 0.59371 0.59667 Alpha virt. eigenvalues -- 0.59896 0.60253 0.60850 0.61180 0.62747 Alpha virt. eigenvalues -- 0.62925 0.63079 0.63596 0.64065 0.64427 Alpha virt. eigenvalues -- 0.64633 0.65018 0.66259 0.67328 0.68284 Alpha virt. eigenvalues -- 0.68870 0.69547 0.69774 0.70552 0.70738 Alpha virt. eigenvalues -- 0.71152 0.71677 0.71868 0.72611 0.74266 Alpha virt. eigenvalues -- 0.75359 0.75759 0.75881 0.76585 0.76903 Alpha virt. eigenvalues -- 0.77508 0.77976 0.78663 0.78879 0.79515 Alpha virt. eigenvalues -- 0.80051 0.80274 0.80678 0.81051 0.81200 Alpha virt. eigenvalues -- 0.82385 0.82803 0.83124 0.83780 0.84443 Alpha virt. eigenvalues -- 0.84572 0.85951 0.86709 0.87372 0.87629 Alpha virt. eigenvalues -- 0.87862 0.88780 0.89443 0.91655 0.92121 Alpha virt. eigenvalues -- 0.94046 0.97491 0.98103 0.98791 1.00911 Alpha virt. eigenvalues -- 1.02161 1.02490 1.03184 1.04616 1.06082 Alpha virt. eigenvalues -- 1.06706 1.07185 1.08356 1.10191 1.10810 Alpha virt. eigenvalues -- 1.11807 1.13347 1.14781 1.15092 1.16933 Alpha virt. eigenvalues -- 1.17473 1.18236 1.18490 1.18680 1.19549 Alpha virt. eigenvalues -- 1.20378 1.21292 1.22566 1.23228 1.24428 Alpha virt. eigenvalues -- 1.25227 1.26877 1.27738 1.28524 1.29436 Alpha virt. eigenvalues -- 1.31432 1.31799 1.32221 1.32711 1.33005 Alpha virt. eigenvalues -- 1.33157 1.33730 1.34114 1.34554 1.35025 Alpha virt. eigenvalues -- 1.36607 1.37397 1.38306 1.38483 1.40670 Alpha virt. eigenvalues -- 1.44455 1.46446 1.46561 1.47818 1.48201 Alpha virt. eigenvalues -- 1.49466 1.50872 1.51603 1.52546 1.54697 Alpha virt. eigenvalues -- 1.55368 1.56457 1.56862 1.57915 1.60115 Alpha virt. eigenvalues -- 1.61632 1.62839 1.63858 1.64311 1.66166 Alpha virt. eigenvalues -- 1.66734 1.68117 1.69075 1.71434 1.73212 Alpha virt. eigenvalues -- 1.75484 1.75612 1.77192 1.77617 1.79056 Alpha virt. eigenvalues -- 1.80765 1.82810 1.84139 1.89224 1.91231 Alpha virt. eigenvalues -- 1.91918 1.94121 1.94563 1.96801 1.99028 Alpha virt. eigenvalues -- 1.99679 2.03578 2.08590 2.12092 2.14868 Alpha virt. eigenvalues -- 2.15450 2.17837 2.18550 2.22389 2.23507 Alpha virt. eigenvalues -- 2.27025 2.31909 2.33556 2.34016 2.34212 Alpha virt. eigenvalues -- 2.39203 2.39234 2.42108 2.51875 2.56109 Alpha virt. eigenvalues -- 2.57574 2.58932 2.60915 2.61834 2.63754 Alpha virt. eigenvalues -- 2.64046 2.64280 2.65592 2.65831 2.66339 Alpha virt. eigenvalues -- 2.68312 2.71175 2.72339 2.73297 2.74495 Alpha virt. eigenvalues -- 2.75379 2.75843 2.76173 2.76351 2.76722 Alpha virt. eigenvalues -- 2.79754 2.80832 2.81968 2.83116 2.83253 Alpha virt. eigenvalues -- 2.83338 2.83590 2.86052 2.87618 2.89328 Alpha virt. eigenvalues -- 2.90275 2.91766 2.95388 2.97000 2.97418 Alpha virt. eigenvalues -- 2.98599 2.99583 3.02801 3.06588 3.07913 Alpha virt. eigenvalues -- 3.08621 3.09936 3.10515 3.11335 3.11823 Alpha virt. eigenvalues -- 3.12582 3.12988 3.14305 3.15120 3.18060 Alpha virt. eigenvalues -- 3.19705 3.20856 3.21011 3.23654 3.24667 Alpha virt. eigenvalues -- 3.26205 3.28072 3.28232 3.28774 3.28989 Alpha virt. eigenvalues -- 3.29484 3.29716 3.30661 3.31713 3.32762 Alpha virt. eigenvalues -- 3.34466 3.36412 3.36512 3.39079 3.40749 Alpha virt. eigenvalues -- 3.41100 3.42537 3.43245 3.44417 3.46391 Alpha virt. eigenvalues -- 3.46674 3.47832 3.48136 3.49900 3.50331 Alpha virt. eigenvalues -- 3.50932 3.53479 3.54987 3.56222 3.57332 Alpha virt. eigenvalues -- 3.57845 3.58053 3.58577 3.58766 3.59189 Alpha virt. eigenvalues -- 3.60490 3.60943 3.62296 3.62915 3.63501 Alpha virt. eigenvalues -- 3.64740 3.66055 3.67810 3.68219 3.70175 Alpha virt. eigenvalues -- 3.71150 3.73473 3.74219 3.75692 3.75891 Alpha virt. eigenvalues -- 3.76134 3.76430 3.77528 3.79071 3.81436 Alpha virt. eigenvalues -- 3.82380 3.83659 3.86011 3.86992 3.87751 Alpha virt. eigenvalues -- 3.90856 3.91264 3.91642 3.92389 3.94020 Alpha virt. eigenvalues -- 3.94650 3.94964 3.97120 3.98047 3.98271 Alpha virt. eigenvalues -- 4.05392 4.07872 4.11869 4.12539 4.14635 Alpha virt. eigenvalues -- 4.15213 4.20565 4.23062 4.43962 4.48842 Alpha virt. eigenvalues -- 4.53330 4.53424 4.59779 4.62337 4.67298 Alpha virt. eigenvalues -- 4.74864 4.81794 4.82333 4.91195 5.02346 Alpha virt. eigenvalues -- 5.09669 5.14090 5.29129 5.29739 5.43425 Alpha virt. eigenvalues -- 5.65773 5.93827 6.10054 6.80254 6.91152 Alpha virt. eigenvalues -- 6.97412 7.04391 7.04850 7.09149 7.29410 Alpha virt. eigenvalues -- 7.33260 7.35107 7.49735 23.65664 23.69675 Alpha virt. eigenvalues -- 23.91999 23.94339 23.99244 24.00114 24.03137 Alpha virt. eigenvalues -- 24.05242 24.06488 24.12552 24.13395 24.13970 Alpha virt. eigenvalues -- 24.16022 24.19513 24.24306 50.01421 50.09052 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15491 -19.11375 -10.26865 -10.26488 -10.20124 1 1 C 1S -0.00001 -0.00001 0.00182 0.00127 -0.00013 2 2S 0.00003 0.00004 0.00156 0.00101 -0.00006 3 2PX -0.00001 -0.00004 0.00068 -0.00053 0.00013 4 2PY -0.00011 -0.00012 -0.00032 -0.00024 0.00004 5 2PZ -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 6 3S -0.00008 -0.00026 0.00106 0.00150 -0.00075 7 3PX -0.00011 0.00052 -0.00277 0.00167 -0.00095 8 3PY 0.00067 0.00075 0.00117 0.00042 0.00023 9 3PZ 0.00008 0.00010 0.00007 -0.00001 0.00008 10 4S -0.00083 0.00070 -0.00156 0.00147 -0.00244 11 4PX 0.00905 -0.00831 -0.00363 0.00002 0.00067 12 4PY 0.00680 0.00539 0.00087 -0.00038 -0.00146 13 4PZ 0.00059 0.00047 -0.00012 -0.00028 -0.00032 14 5S -0.00730 -0.00623 0.04101 0.04289 -0.05159 15 5PX -0.00276 0.00734 0.02775 -0.01812 -0.03872 16 5PY -0.00043 -0.00236 -0.00288 -0.00232 0.00967 17 5PZ 0.00124 0.00105 -0.00199 -0.00181 -0.00017 18 6D 0 0.00000 0.00002 0.00005 -0.00004 0.00011 19 6D+1 0.00003 -0.00004 0.00003 -0.00002 0.00001 20 6D-1 0.00000 0.00000 -0.00002 -0.00001 -0.00004 21 6D+2 -0.00011 -0.00012 -0.00003 0.00007 0.00005 22 6D-2 0.00007 -0.00010 0.00010 0.00001 0.00003 23 7D 0 0.00030 0.00015 0.00103 0.00099 -0.00072 24 7D+1 -0.00011 0.00010 0.00026 -0.00016 -0.00010 25 7D-1 -0.00026 -0.00023 0.00038 0.00033 0.00081 26 7D+2 0.00218 0.00216 -0.00336 -0.00271 -0.00446 27 7D-2 -0.00006 -0.00013 0.00401 -0.00320 -0.00073 28 2 C 1S 0.00002 -0.00000 0.56303 0.00063 -0.00141 29 2S -0.00010 0.00001 0.46296 0.00058 -0.00128 30 2PX -0.00001 0.00004 0.00027 -0.00012 0.00041 31 2PY -0.00012 0.00005 -0.00087 0.00004 0.00016 32 2PZ -0.00002 0.00001 -0.00009 0.00003 0.00004 33 3S 0.00002 -0.00018 0.02383 -0.00097 0.00156 34 3PX 0.00029 -0.00012 -0.00022 0.00091 -0.00031 35 3PY -0.00129 -0.00039 0.00093 -0.00030 0.00038 36 3PZ -0.00011 -0.00007 0.00014 -0.00014 -0.00002 37 4S 0.01145 0.00812 -0.00999 0.00611 0.01044 38 4PX 0.00220 -0.00128 -0.00448 0.00290 0.00804 39 4PY -0.01826 0.00428 -0.00385 -0.00102 0.00537 40 4PZ -0.00146 0.00049 0.00008 0.00002 0.00095 41 5S -0.00954 -0.00105 -0.03772 0.01169 0.02628 42 5PX -0.00108 -0.00613 0.02082 0.01520 -0.00651 43 5PY -0.00124 -0.00054 -0.01401 0.00268 -0.00355 44 5PZ 0.00009 -0.00081 0.00092 0.00092 0.00465 45 6D 0 0.00008 -0.00003 -0.00112 0.00017 -0.00006 46 6D+1 -0.00002 0.00001 0.00002 0.00000 0.00002 47 6D-1 0.00001 0.00000 0.00019 -0.00005 -0.00002 48 6D+2 -0.00021 -0.00001 -0.00003 0.00006 0.00024 49 6D-2 -0.00004 0.00004 -0.00002 -0.00001 0.00022 50 7D 0 -0.00148 0.00017 0.00006 -0.00113 0.00021 51 7D+1 0.00017 0.00010 -0.00036 -0.00006 -0.00046 52 7D-1 0.00014 -0.00015 0.00032 0.00053 0.00033 53 7D+2 0.00135 0.00109 -0.00030 -0.00339 -0.00357 54 7D-2 0.00122 0.00066 -0.00113 0.00055 -0.00367 55 3 C 1S -0.00001 -0.00000 0.00140 -0.00001 0.56237 56 2S 0.00007 0.00000 0.00102 0.00000 0.46257 57 2PX -0.00010 -0.00001 -0.00048 -0.00009 -0.00029 58 2PY -0.00009 -0.00000 -0.00026 0.00004 -0.00008 59 2PZ -0.00002 0.00000 -0.00004 0.00002 0.00000 60 3S -0.00063 -0.00007 0.00245 0.00031 0.02502 61 3PX 0.00095 0.00016 0.00093 0.00040 0.00065 62 3PY 0.00079 0.00006 0.00062 -0.00029 0.00023 63 3PZ 0.00011 0.00001 0.00008 -0.00010 -0.00003 64 4S 0.00367 -0.00204 -0.00269 -0.00670 -0.01853 65 4PX -0.00418 0.00376 -0.01104 -0.00057 0.00629 66 4PY 0.01182 -0.00089 -0.00209 0.00193 0.00473 67 4PZ -0.00060 0.00036 -0.00102 -0.00020 0.00007 68 5S 0.00206 -0.00236 0.00220 -0.00386 0.09466 69 5PX 0.00240 -0.00479 -0.02923 0.00488 -0.01631 70 5PY -0.00263 0.01214 0.06276 -0.00621 0.04015 71 5PZ -0.00048 -0.00254 -0.01077 0.00205 -0.00618 72 6D 0 0.00005 0.00000 -0.00015 0.00000 -0.00110 73 6D+1 0.00000 0.00001 0.00002 0.00002 0.00023 74 6D-1 0.00000 -0.00001 0.00004 0.00000 -0.00020 75 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0.88150 257 4PX 0.48994 258 4PY 0.41320 259 4PZ 0.60165 260 5S 0.06116 261 5PX 0.02641 262 5PY -0.01072 263 5PZ 0.02134 264 6D 0 0.00042 265 6D+1 0.00007 266 6D-1 0.00033 267 6D+2 0.00134 268 6D-2 0.00036 269 7D 0 0.00340 270 7D+1 0.00102 271 7D-1 0.00747 272 7D+2 0.01183 273 7D-2 0.00638 274 15 H 1S 0.23281 275 2S 0.30710 276 3S -0.06628 277 4PX 0.05629 278 4PY 0.01251 279 4PZ 0.01447 280 16 C 1S 1.10366 281 2S 0.88462 282 2PX 0.23850 283 2PY 0.23419 284 2PZ 0.14657 285 3S 0.79223 286 3PX 0.54760 287 3PY 0.47225 288 3PZ 0.36282 289 4S 0.23589 290 4PX 0.05369 291 4PY -0.06889 292 4PZ 0.23829 293 5S 0.13714 294 5PX 0.26260 295 5PY 0.10575 296 5PZ 0.05721 297 6D 0 0.00260 298 6D+1 0.00195 299 6D-1 0.00590 300 6D+2 0.00986 301 6D-2 0.01278 302 7D 0 0.00561 303 7D+1 0.03101 304 7D-1 0.04434 305 7D+2 0.03618 306 7D-2 0.10735 307 17 O 1S 1.08393 308 2S 0.90891 309 2PX 0.37808 310 2PY 0.29750 311 2PZ 0.29654 312 3S 1.00279 313 3PX 0.75960 314 3PY 0.63481 315 3PZ 0.61994 316 4S 0.95292 317 4PX 0.63694 318 4PY 0.38802 319 4PZ 0.53836 320 5S 0.04507 321 5PX 0.00932 322 5PY -0.01687 323 5PZ 0.01512 324 6D 0 0.00040 325 6D+1 0.00001 326 6D-1 0.00056 327 6D+2 0.00129 328 6D-2 0.00041 329 7D 0 0.00268 330 7D+1 0.00030 331 7D-1 0.01056 332 7D+2 0.00866 333 7D-2 0.00687 334 18 C 1S 1.10330 335 2S 0.88495 336 2PX 0.23070 337 2PY 0.24074 338 2PZ 0.17802 339 3S 0.77839 340 3PX 0.52856 341 3PY 0.53544 342 3PZ 0.44142 343 4S 0.32895 344 4PX 0.08394 345 4PY 0.18639 346 4PZ 0.30903 347 5S -0.52109 348 5PX -0.20084 349 5PY -0.06263 350 5PZ -0.08409 351 6D 0 0.00170 352 6D+1 0.00123 353 6D-1 0.00177 354 6D+2 0.00581 355 6D-2 0.00595 356 7D 0 0.00791 357 7D+1 0.01940 358 7D-1 0.02632 359 7D+2 0.02900 360 7D-2 0.03180 361 19 C 1S 1.10330 362 2S 0.88496 363 2PX 0.24040 364 2PY 0.24015 365 2PZ 0.17169 366 3S 0.78069 367 3PX 0.51824 368 3PY 0.52558 369 3PZ 0.41706 370 4S 0.38179 371 4PX 0.21926 372 4PY 0.20190 373 4PZ 0.34284 374 5S 0.27391 375 5PX 0.07592 376 5PY 0.19347 377 5PZ 0.03111 378 6D 0 0.00162 379 6D+1 0.00125 380 6D-1 0.00158 381 6D+2 0.00539 382 6D-2 0.00534 383 7D 0 0.00417 384 7D+1 0.01234 385 7D-1 0.02120 386 7D+2 0.01678 387 7D-2 0.02829 388 20 C 1S 1.10325 389 2S 0.88518 390 2PX 0.24383 391 2PY 0.23612 392 2PZ 0.17412 393 3S 0.77837 394 3PX 0.52948 395 3PY 0.50926 396 3PZ 0.42538 397 4S 0.37117 398 4PX 0.16165 399 4PY 0.21392 400 4PZ 0.34348 401 5S 0.23317 402 5PX 0.04605 403 5PY 0.00052 404 5PZ 0.04041 405 6D 0 0.00166 406 6D+1 0.00192 407 6D-1 0.00085 408 6D+2 0.00539 409 6D-2 0.00556 410 7D 0 0.00482 411 7D+1 0.02418 412 7D-1 0.00510 413 7D+2 0.02265 414 7D-2 0.01308 415 21 C 1S 1.10328 416 2S 0.88519 417 2PX 0.23828 418 2PY 0.24382 419 2PZ 0.16925 420 3S 0.78199 421 3PX 0.51450 422 3PY 0.52967 423 3PZ 0.41480 424 4S 0.36961 425 4PX 0.20275 426 4PY 0.17015 427 4PZ 0.33297 428 5S -0.00492 429 5PX 0.00357 430 5PY -0.01689 431 5PZ 0.02425 432 6D 0 0.00166 433 6D+1 0.00107 434 6D-1 0.00176 435 6D+2 0.00544 436 6D-2 0.00547 437 7D 0 0.00474 438 7D+1 0.00849 439 7D-1 0.02130 440 7D+2 0.01651 441 7D-2 0.01946 442 22 C 1S 1.10326 443 2S 0.88518 444 2PX 0.23956 445 2PY 0.24151 446 2PZ 0.17264 447 3S 0.77872 448 3PX 0.51707 449 3PY 0.52376 450 3PZ 0.42223 451 4S 0.37320 452 4PX 0.20120 453 4PY 0.16776 454 4PZ 0.34157 455 5S 0.10451 456 5PX 0.02825 457 5PY -0.00748 458 5PZ 0.02680 459 6D 0 0.00164 460 6D+1 0.00118 461 6D-1 0.00153 462 6D+2 0.00562 463 6D-2 0.00542 464 7D 0 0.00397 465 7D+1 0.01093 466 7D-1 0.01811 467 7D+2 0.01503 468 7D-2 0.02221 469 23 C 1S 1.10330 470 2S 0.88498 471 2PX 0.24297 472 2PY 0.24185 473 2PZ 0.16710 474 3S 0.78387 475 3PX 0.53210 476 3PY 0.52088 477 3PZ 0.40900 478 4S 0.38160 479 4PX 0.15830 480 4PY 0.24707 481 4PZ 0.32854 482 5S -0.29279 483 5PX -0.07749 484 5PY -0.01602 485 5PZ 0.00437 486 6D 0 0.00165 487 6D+1 0.00191 488 6D-1 0.00083 489 6D+2 0.00516 490 6D-2 0.00552 491 7D 0 0.00501 492 7D+1 0.02617 493 7D-1 0.00585 494 7D+2 0.02911 495 7D-2 0.01600 496 24 H 1S 0.27859 497 2S 0.50547 498 3S 0.06573 499 4PX 0.00425 500 4PY 0.01851 501 4PZ 0.00572 502 25 H 1S 0.28075 503 2S 0.52510 504 3S 0.07724 505 4PX 0.01309 506 4PY 0.00803 507 4PZ 0.00642 508 26 H 1S 0.28070 509 2S 0.52486 510 3S 0.07729 511 4PX 0.01520 512 4PY 0.00626 513 4PZ 0.00600 514 27 H 1S 0.28083 515 2S 0.52596 516 3S 0.07929 517 4PX 0.00351 518 4PY 0.01774 519 4PZ 0.00634 520 28 H 1S 0.28170 521 2S 0.53079 522 3S 0.07373 523 4PX 0.01317 524 4PY 0.00854 525 4PZ 0.00650 526 29 H 1S 0.28132 527 2S 0.54142 528 3S 0.07185 529 4PX 0.00411 530 4PY 0.01802 531 4PZ 0.00835 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 13.025555 -1.014594 -2.711647 -0.163779 -0.669163 0.039555 2 C -1.014594 10.044365 0.884410 -0.227208 -0.114744 -0.120474 3 C -2.711647 0.884410 7.885681 0.124808 0.600291 -0.442294 4 C -0.163779 -0.227208 0.124808 10.041937 -2.196202 0.399562 5 C -0.669163 -0.114744 0.600291 -2.196202 7.630556 0.196075 6 C 0.039555 -0.120474 -0.442294 0.399562 0.196075 5.348490 7 C -0.223236 0.333330 0.047463 -1.200261 0.911554 -0.017219 8 C 0.670809 0.436752 -0.668287 -1.034716 -0.555908 0.322194 9 H 0.011184 -0.003998 -0.066164 0.021266 -0.010813 0.025067 10 H 0.000430 0.001162 0.028454 -0.001590 0.016901 -0.066836 11 H -0.000071 -0.000188 0.000477 0.023751 -0.068479 0.426984 12 H 0.000668 0.006006 0.016311 -0.034699 0.412032 -0.074253 13 H 0.009128 -0.018343 -0.061077 0.437250 -0.063551 0.029539 14 O -0.075840 0.354174 -0.120536 0.001618 0.047404 -0.003023 15 H 0.055877 -0.059343 -0.017604 0.000752 -0.005104 -0.000659 16 C -0.160830 -3.813313 -0.326082 -0.301919 0.038701 -0.006287 17 O 0.044790 -0.184266 -0.051676 -0.008174 0.005121 -0.000398 18 C -2.498033 0.126994 -0.019606 -0.122800 0.060801 -0.011795 19 C 1.004121 0.152148 0.132903 0.062814 -0.017059 0.003960 20 C -0.452740 -0.299799 -0.057156 0.000617 -0.005806 0.003040 21 C 0.044407 -0.014666 -0.005002 -0.000478 0.000211 -0.000115 22 C -0.610438 0.036534 0.030005 0.000293 -0.000178 0.000223 23 C -0.368048 -0.685819 -0.165384 -0.044520 0.004156 -0.001274 24 H 0.013637 0.000266 0.000070 -0.000075 -0.000018 0.000003 25 H 0.000722 0.000000 -0.000005 0.000001 0.000000 -0.000000 26 H 0.000122 -0.000025 0.000012 0.000000 -0.000000 0.000000 27 H 0.001817 0.000395 0.000106 0.000003 -0.000001 0.000001 28 H 0.019721 -0.007302 -0.011639 -0.002542 -0.000095 -0.000053 29 H 0.265428 -0.052365 0.008040 0.002273 0.006734 -0.002708 7 8 9 10 11 12 1 C -0.223236 0.670809 0.011184 0.000430 -0.000071 0.000668 2 C 0.333330 0.436752 -0.003998 0.001162 -0.000188 0.006006 3 C 0.047463 -0.668287 -0.066164 0.028454 0.000477 0.016311 4 C -1.200261 -1.034716 0.021266 -0.001590 0.023751 -0.034699 5 C 0.911554 -0.555908 -0.010813 0.016901 -0.068479 0.412032 6 C -0.017219 0.322194 0.025067 -0.066836 0.426984 -0.074253 7 C 8.760830 -2.344764 -0.085340 0.394441 -0.058448 0.021114 8 C -2.344764 9.589573 0.440987 -0.035126 0.013072 -0.009192 9 H -0.085340 0.440987 0.593434 -0.006370 -0.000428 0.000111 10 H 0.394441 -0.035126 -0.006370 0.586324 -0.005559 -0.000399 11 H -0.058448 0.013072 -0.000428 -0.005559 0.584418 -0.005694 12 H 0.021114 -0.009192 0.000111 -0.000399 -0.005694 0.583384 13 H -0.008733 0.017337 -0.000427 0.000087 -0.000355 -0.005714 14 O -0.035163 -0.087838 -0.000249 0.000033 0.000011 0.000070 15 H 0.004761 0.001977 0.000109 -0.000000 0.000000 0.000002 16 C -0.176785 -0.143345 -0.006506 0.000187 -0.000043 -0.000062 17 O 0.004526 0.020051 0.000042 0.000001 -0.000000 0.000001 18 C 0.008117 0.112733 -0.009833 0.000091 0.000010 -0.000013 19 C -0.008264 -0.112041 0.003498 -0.000071 -0.000006 0.000000 20 C 0.008225 0.000707 0.003790 -0.000018 -0.000001 0.000000 21 C 0.002880 0.001569 -0.000073 0.000000 0.000000 -0.000000 22 C -0.005102 -0.008873 -0.000067 -0.000000 -0.000000 0.000000 23 C 0.006620 0.057934 -0.001555 0.000003 0.000000 0.000001 24 H -0.000034 -0.000080 -0.000000 -0.000000 -0.000000 0.000000 25 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 H -0.000001 -0.000007 0.000000 0.000000 -0.000000 0.000000 27 H -0.000027 -0.000082 -0.000002 0.000000 -0.000000 -0.000000 28 H 0.004329 0.005945 0.000159 -0.000002 0.000000 -0.000000 29 H 0.005969 -0.012707 0.002960 0.000010 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.009128 -0.075840 0.055877 -0.160830 0.044790 -2.498033 2 C -0.018343 0.354174 -0.059343 -3.813313 -0.184266 0.126994 3 C -0.061077 -0.120536 -0.017604 -0.326082 -0.051676 -0.019606 4 C 0.437250 0.001618 0.000752 -0.301919 -0.008174 -0.122800 5 C -0.063551 0.047404 -0.005104 0.038701 0.005121 0.060801 6 C 0.029539 -0.003023 -0.000659 -0.006287 -0.000398 -0.011795 7 C -0.008733 -0.035163 0.004761 -0.176785 0.004526 0.008117 8 C 0.017337 -0.087838 0.001977 -0.143345 0.020051 0.112733 9 H -0.000427 -0.000249 0.000109 -0.006506 0.000042 -0.009833 10 H 0.000087 0.000033 -0.000000 0.000187 0.000001 0.000091 11 H -0.000355 0.000011 0.000000 -0.000043 -0.000000 0.000010 12 H -0.005714 0.000070 0.000002 -0.000062 0.000001 -0.000013 13 H 0.542194 0.005622 -0.000897 -0.000149 0.000231 0.000148 14 O 0.005622 8.254187 0.220304 -0.017854 -0.017212 -0.007110 15 H -0.000897 0.220304 0.267334 -0.003929 0.090199 -0.002293 16 C -0.000149 -0.017854 -0.003929 10.258109 0.411131 -0.244275 17 O 0.000231 -0.017212 0.090199 0.411131 8.384448 -0.003268 18 C 0.000148 -0.007110 -0.002293 -0.244275 -0.003268 8.242844 19 C -0.000162 0.022058 -0.001861 0.473673 -0.133621 -1.115009 20 C -0.000031 0.001558 0.002074 0.703360 -0.044731 -0.109628 21 C 0.000002 0.000163 -0.000008 -0.157980 -0.002332 -0.414558 22 C -0.000009 0.003220 -0.004595 0.020851 0.014324 0.349054 23 C 0.000028 -0.009998 0.011197 -0.484498 0.038831 0.752583 24 H -0.000000 0.000280 -0.000432 -0.006632 0.007356 -0.045868 25 H -0.000000 0.000001 -0.000000 0.005821 0.000112 0.016968 26 H -0.000000 -0.000000 0.000000 0.000181 0.000009 0.000699 27 H -0.000000 0.000001 -0.000000 0.002258 0.000019 0.023999 28 H -0.000000 -0.000049 0.000016 -0.013964 -0.000038 -0.063378 29 H 0.000048 0.010363 -0.000980 0.011885 0.007222 0.064482 19 20 21 22 23 24 1 C 1.004121 -0.452740 0.044407 -0.610438 -0.368048 0.013637 2 C 0.152148 -0.299799 -0.014666 0.036534 -0.685819 0.000266 3 C 0.132903 -0.057156 -0.005002 0.030005 -0.165384 0.000070 4 C 0.062814 0.000617 -0.000478 0.000293 -0.044520 -0.000075 5 C -0.017059 -0.005806 0.000211 -0.000178 0.004156 -0.000018 6 C 0.003960 0.003040 -0.000115 0.000223 -0.001274 0.000003 7 C -0.008264 0.008225 0.002880 -0.005102 0.006620 -0.000034 8 C -0.112041 0.000707 0.001569 -0.008873 0.057934 -0.000080 9 H 0.003498 0.003790 -0.000073 -0.000067 -0.001555 -0.000000 10 H -0.000071 -0.000018 0.000000 -0.000000 0.000003 -0.000000 11 H -0.000006 -0.000001 0.000000 -0.000000 0.000000 -0.000000 12 H 0.000000 0.000000 -0.000000 0.000000 0.000001 0.000000 13 H -0.000162 -0.000031 0.000002 -0.000009 0.000028 -0.000000 14 O 0.022058 0.001558 0.000163 0.003220 -0.009998 0.000280 15 H -0.001861 0.002074 -0.000008 -0.004595 0.011197 -0.000432 16 C 0.473673 0.703360 -0.157980 0.020851 -0.484498 -0.006632 17 O -0.133621 -0.044731 -0.002332 0.014324 0.038831 0.007356 18 C -1.115009 -0.109628 -0.414558 0.349054 0.752583 -0.045868 19 C 9.728883 -2.244494 0.232750 -0.440619 -1.483867 0.031513 20 C -2.244494 8.587326 0.120258 0.675409 -0.748493 -0.011320 21 C 0.232750 0.120258 5.293637 0.223333 0.387478 0.026864 22 C -0.440619 0.675409 0.223333 6.984738 -1.339214 -0.081417 23 C -1.483867 -0.748493 0.387478 -1.339214 9.359354 0.413945 24 H 0.031513 -0.011320 0.026864 -0.081417 0.413945 0.536419 25 H -0.007165 0.019503 -0.075040 0.414152 -0.037837 -0.005540 26 H 0.014249 -0.057454 0.425945 -0.066094 0.018769 -0.000342 27 H -0.030450 0.390414 -0.065011 0.017293 -0.003238 0.000092 28 H 0.456758 -0.110707 0.025660 -0.010020 0.025110 -0.000419 29 H -0.024409 0.006676 -0.001719 0.002574 0.014590 -0.000000 25 26 27 28 29 1 C 0.000722 0.000122 0.001817 0.019721 0.265428 2 C 0.000000 -0.000025 0.000395 -0.007302 -0.052365 3 C -0.000005 0.000012 0.000106 -0.011639 0.008040 4 C 0.000001 0.000000 0.000003 -0.002542 0.002273 5 C 0.000000 -0.000000 -0.000001 -0.000095 0.006734 6 C -0.000000 0.000000 0.000001 -0.000053 -0.002708 7 C 0.000000 -0.000001 -0.000027 0.004329 0.005969 8 C -0.000000 -0.000007 -0.000082 0.005945 -0.012707 9 H -0.000000 0.000000 -0.000002 0.000159 0.002960 10 H -0.000000 0.000000 0.000000 -0.000002 0.000010 11 H 0.000000 -0.000000 -0.000000 0.000000 -0.000001 12 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 13 H -0.000000 -0.000000 -0.000000 -0.000000 0.000048 14 O 0.000001 -0.000000 0.000001 -0.000049 0.010363 15 H -0.000000 0.000000 -0.000000 0.000016 -0.000980 16 C 0.005821 0.000181 0.002258 -0.013964 0.011885 17 O 0.000112 0.000009 0.000019 -0.000038 0.007222 18 C 0.016968 0.000699 0.023999 -0.063378 0.064482 19 C -0.007165 0.014249 -0.030450 0.456758 -0.024409 20 C 0.019503 -0.057454 0.390414 -0.110707 0.006676 21 C -0.075040 0.425945 -0.065011 0.025660 -0.001719 22 C 0.414152 -0.066094 0.017293 -0.010020 0.002574 23 C -0.037837 0.018769 -0.003238 0.025110 0.014590 24 H -0.005540 -0.000342 0.000092 -0.000419 -0.000000 25 H 0.584898 -0.005691 -0.000401 0.000118 -0.000000 26 H -0.005691 0.585977 -0.005594 -0.000445 -0.000001 27 H -0.000401 -0.005594 0.588309 -0.006197 -0.000025 28 H 0.000118 -0.000445 -0.006197 0.602580 0.000867 29 H -0.000000 -0.000001 -0.000025 0.000867 0.609862 Mulliken charges: 1 1 C -0.259553 2 C 0.239912 3 C 0.965131 4 C 0.222018 5 C -0.223415 6 C -0.047303 7 C -0.350781 8 C -0.678674 9 H 0.089220 10 H 0.087848 11 H 0.090550 12 H 0.090325 13 H 0.117834 14 O -0.546194 15 H 0.443101 16 C -0.061702 17 O -0.582698 18 C 0.907945 19 C -0.700229 20 C -0.380580 21 C -0.048172 22 C -0.205376 23 C 0.283147 24 H 0.121734 25 H 0.089382 26 H 0.089691 27 H 0.086320 28 H 0.085586 29 H 0.074932 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.184621 2 C 0.239912 3 C 0.965131 4 C 0.339852 5 C -0.133090 6 C 0.043247 7 C -0.262933 8 C -0.589454 14 O -0.103093 16 C -0.061702 17 O -0.582698 18 C 0.907945 19 C -0.614643 20 C -0.294260 21 C 0.041520 22 C -0.115994 23 C 0.404881 Electronic spatial extent (au): = 5809.2205 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4962 Y= 3.2834 Z= 0.4409 Tot= 3.3498 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.1543 YY= -95.9539 ZZ= -105.3932 XY= -0.8778 XZ= 0.1119 YZ= -2.6709 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.0129 YY= -2.7868 ZZ= -12.2261 XY= -0.8778 XZ= 0.1119 YZ= -2.6709 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9974 YYY= 11.5996 ZZZ= -3.1900 XYY= 3.6714 XXY= 10.9538 XXZ= 16.2316 XZZ= 0.4231 YZZ= -9.8231 YYZ= -0.1054 XYZ= -0.7887 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5970.6816 YYYY= -1034.5432 ZZZZ= -144.2979 XXXY= 3.7974 XXXZ= 8.2535 YYYX= -7.3513 YYYZ= -13.2741 ZZZX= 0.0986 ZZZY= 3.9758 XXYY= -1214.1266 XXZZ= -1298.2084 YYZZ= -216.1226 XXYZ= -25.1497 YYXZ= -1.3498 ZZXY= 0.0924 N-N= 1.046827772606D+03 E-N=-3.792222663168D+03 KE= 7.265218587806D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.154914 29.126124 2 O -19.113748 29.126182 3 O -10.268654 15.956401 4 O -10.264876 15.956727 5 O -10.201244 15.951581 6 O -10.194023 15.951417 7 O -10.193094 15.950932 8 O -10.191366 15.951531 9 O -10.191265 15.952060 10 O -10.189630 15.953306 11 O -10.189046 15.951852 12 O -10.188655 15.950137 13 O -10.187865 15.954494 14 O -10.186661 15.953152 15 O -10.184769 15.951499 16 O -10.183428 15.952978 17 O -10.172155 15.949670 18 O -1.085190 2.491233 19 O -1.035438 2.679568 20 O -0.879383 1.516200 21 O -0.873627 1.517250 22 O -0.805645 1.689710 23 O -0.779145 1.662016 24 O -0.767002 1.609017 25 O -0.762765 1.618736 26 O -0.751403 1.692688 27 O -0.672759 1.716062 28 O -0.647059 1.558932 29 O -0.624765 1.487877 30 O -0.618377 1.517704 31 O -0.592975 1.635055 32 O -0.577514 1.575244 33 O -0.545418 1.252166 34 O -0.528874 1.192159 35 O -0.499424 1.530893 36 O -0.492548 1.514080 37 O -0.480488 1.461365 38 O -0.467776 1.537137 39 O -0.465429 1.523954 40 O -0.447728 1.796929 41 O -0.442834 1.355060 42 O -0.440360 1.427410 43 O -0.436986 1.385162 44 O -0.435892 1.299022 45 O -0.430745 1.651484 46 O -0.405610 1.313799 47 O -0.385179 1.856995 48 O -0.381187 1.130446 49 O -0.371809 1.550543 50 O -0.369875 1.530585 51 O -0.367404 1.479022 52 O -0.359009 1.498218 53 O -0.354801 1.594073 54 O -0.286575 1.422268 55 O -0.274270 1.739718 56 O -0.272835 1.337922 57 O -0.271819 1.457552 58 O -0.267148 1.488852 59 O -0.240635 1.426783 60 V -0.088326 1.619969 61 V -0.043066 1.289800 62 V -0.027744 1.265516 63 V -0.024458 1.263346 64 V -0.007267 0.328801 65 V 0.002949 0.297647 66 V 0.013042 0.568500 67 V 0.013825 1.211872 68 V 0.021893 0.295414 69 V 0.024691 0.271326 70 V 0.036788 0.318132 71 V 0.037648 0.293926 72 V 0.039712 0.327345 73 V 0.046673 0.305248 74 V 0.054306 0.262472 75 V 0.056620 0.394447 76 V 0.056896 0.285215 77 V 0.063408 0.316308 78 V 0.064744 0.811961 79 V 0.077148 0.300464 80 V 0.080992 0.426394 81 V 0.085418 0.654247 82 V 0.086733 0.312949 83 V 0.088471 0.305480 84 V 0.090370 0.303413 85 V 0.102412 0.375895 86 V 0.112005 0.537395 87 V 0.115670 0.369959 88 V 0.117498 0.392252 89 V 0.126101 0.374146 90 V 0.129361 0.665906 91 V 0.131193 0.647751 92 V 0.133612 0.465960 93 V 0.138986 0.411308 94 V 0.140733 0.380716 95 V 0.144593 0.886210 96 V 0.150391 0.414183 97 V 0.151579 0.447559 98 V 0.154046 0.670734 99 V 0.157042 0.764313 100 V 0.159455 0.694871 101 V 0.162736 0.739068 102 V 0.165577 0.544879 103 V 0.169177 0.463751 104 V 0.175503 0.890560 105 V 0.179588 0.744236 106 V 0.186464 0.810536 107 V 0.188670 0.643910 108 V 0.189613 0.876232 109 V 0.192595 0.770274 110 V 0.193996 0.884603 111 V 0.197168 0.734597 112 V 0.198025 0.854174 113 V 0.202183 0.785528 114 V 0.204238 0.619840 115 V 0.210468 0.568324 116 V 0.213928 0.812722 117 V 0.215598 0.513762 118 V 0.220304 0.647086 119 V 0.224426 0.605507 120 V 0.226228 0.890953 121 V 0.232075 0.682440 122 V 0.233470 0.621353 123 V 0.236592 0.614110 124 V 0.238814 0.856713 125 V 0.245752 1.186575 126 V 0.249916 0.600254 127 V 0.256957 0.811971 128 V 0.260168 0.798184 129 V 0.261880 0.678340 130 V 0.265426 0.689844 131 V 0.275353 1.017538 132 V 0.276741 0.941933 133 V 0.282303 1.022940 134 V 0.287591 1.197681 135 V 0.292102 0.920647 136 V 0.296244 0.706641 137 V 0.299115 0.849344 138 V 0.303597 1.019124 139 V 0.306287 1.439509 140 V 0.314112 1.160194 141 V 0.316527 1.089952 142 V 0.326409 0.979725 143 V 0.328100 1.173772 144 V 0.338703 1.102254 145 V 0.341261 0.881877 146 V 0.346229 1.089716 147 V 0.348490 1.473913 148 V 0.351618 1.398074 149 V 0.361206 1.225740 150 V 0.371118 0.878399 151 V 0.379976 1.159329 152 V 0.388173 1.144099 153 V 0.392299 1.099212 154 V 0.401972 0.899822 155 V 0.411906 1.253846 156 V 0.417635 1.421493 157 V 0.432508 1.524861 158 V 0.455479 1.690565 159 V 0.467256 1.607061 160 V 0.475877 1.096764 161 V 0.482259 1.568290 162 V 0.483901 1.400555 163 V 0.487557 1.843444 164 V 0.495608 1.227984 165 V 0.501627 1.475208 166 V 0.504951 1.564061 167 V 0.508483 1.534657 168 V 0.514059 1.565232 169 V 0.515069 1.529355 170 V 0.522378 1.377887 171 V 0.528100 1.425097 172 V 0.533413 1.460612 173 V 0.534830 1.445201 174 V 0.537658 1.371715 175 V 0.546312 1.544887 176 V 0.553012 1.494109 177 V 0.556132 1.385812 178 V 0.557140 1.450510 179 V 0.560345 1.728158 180 V 0.573572 1.406459 181 V 0.577084 1.470755 182 V 0.585157 1.643030 183 V 0.593708 1.469619 184 V 0.596674 1.453776 185 V 0.598964 1.478831 186 V 0.602532 1.880039 187 V 0.608504 1.562035 188 V 0.611802 1.671674 189 V 0.627472 1.483975 190 V 0.629252 1.635755 191 V 0.630791 1.426860 192 V 0.635957 1.786030 193 V 0.640652 1.931076 194 V 0.644269 1.715821 195 V 0.646331 1.761502 196 V 0.650184 1.580463 197 V 0.662593 1.693474 198 V 0.673279 1.585191 199 V 0.682839 1.758642 200 V 0.688695 1.809316 201 V 0.695467 2.002185 202 V 0.697737 1.847849 203 V 0.705518 1.730774 204 V 0.707381 1.770073 205 V 0.711521 1.946912 206 V 0.716775 1.561387 207 V 0.718679 1.668412 208 V 0.726109 1.632886 209 V 0.742665 1.675762 210 V 0.753591 1.711516 211 V 0.757591 1.825131 212 V 0.758807 1.466909 213 V 0.765846 1.845786 214 V 0.769028 1.949866 215 V 0.775083 1.606934 216 V 0.779761 1.717508 217 V 0.786628 1.965378 218 V 0.788792 1.732060 219 V 0.795152 2.082123 220 V 0.800508 1.998170 221 V 0.802738 1.815746 222 V 0.806776 1.733128 223 V 0.810511 1.593551 224 V 0.812005 1.736993 225 V 0.823854 1.879975 226 V 0.828034 1.841455 227 V 0.831241 1.685037 228 V 0.837800 1.756188 229 V 0.844433 1.671576 230 V 0.845721 1.973705 231 V 0.859508 1.731412 232 V 0.867089 1.747878 233 V 0.873720 2.047970 234 V 0.876286 2.114244 235 V 0.878621 1.769776 236 V 0.887804 1.542120 237 V 0.894427 1.587937 238 V 0.916554 1.765290 239 V 0.921208 1.612142 240 V 0.940457 1.924258 241 V 0.974910 1.714347 242 V 0.981032 1.675084 243 V 0.987914 1.964031 244 V 1.009114 1.772908 245 V 1.021612 1.812133 246 V 1.024897 1.801004 247 V 1.031845 1.760467 248 V 1.046160 1.936655 249 V 1.060821 1.707935 250 V 1.067062 1.988023 251 V 1.071847 1.840457 252 V 1.083556 1.796099 253 V 1.101914 1.954456 254 V 1.108096 1.957387 255 V 1.118065 1.738970 256 V 1.133475 1.902411 257 V 1.147814 1.884724 258 V 1.150920 1.885296 259 V 1.169333 2.053605 260 V 1.174728 1.999743 261 V 1.182360 2.220284 262 V 1.184901 2.197589 263 V 1.186800 2.212631 264 V 1.195494 2.186555 265 V 1.203776 2.027415 266 V 1.212917 2.004835 267 V 1.225657 2.077837 268 V 1.232278 2.168424 269 V 1.244278 2.084286 270 V 1.252266 2.051392 271 V 1.268771 2.376587 272 V 1.277385 2.361424 273 V 1.285239 2.182865 274 V 1.294361 2.414754 275 V 1.314323 2.125535 276 V 1.317991 2.506023 277 V 1.322208 2.483853 278 V 1.327108 2.487336 279 V 1.330051 2.531302 280 V 1.331573 2.389641 281 V 1.337300 2.395349 282 V 1.341137 2.450305 283 V 1.345535 2.322370 284 V 1.350255 2.462626 285 V 1.366069 2.441879 286 V 1.373969 2.482261 287 V 1.383059 2.485314 288 V 1.384833 2.443610 289 V 1.406704 2.504563 290 V 1.444553 2.476970 291 V 1.464460 2.545144 292 V 1.465607 2.635958 293 V 1.478179 2.586124 294 V 1.482013 2.596106 295 V 1.494663 2.570742 296 V 1.508719 2.572134 297 V 1.516025 2.647396 298 V 1.525456 2.847151 299 V 1.546966 2.790057 300 V 1.553676 2.799991 301 V 1.564567 2.630865 302 V 1.568617 2.673362 303 V 1.579153 2.830621 304 V 1.601148 2.351144 305 V 1.616325 2.429762 306 V 1.628387 2.628106 307 V 1.638579 2.642611 308 V 1.643108 2.531453 309 V 1.661664 2.870560 310 V 1.667344 2.470344 311 V 1.681172 3.066520 312 V 1.690748 3.066225 313 V 1.714342 2.803663 314 V 1.732120 2.986127 315 V 1.754839 3.060168 316 V 1.756121 3.232876 317 V 1.771924 2.670638 318 V 1.776168 2.640522 319 V 1.790564 3.200412 320 V 1.807651 3.119135 321 V 1.828096 3.084249 322 V 1.841386 3.228481 323 V 1.892238 2.834179 324 V 1.912305 2.926545 325 V 1.919181 2.980427 326 V 1.941208 2.959456 327 V 1.945628 3.137162 328 V 1.968005 3.207560 329 V 1.990276 2.758349 330 V 1.996789 2.683428 331 V 2.035782 3.331383 332 V 2.085898 3.140620 333 V 2.120919 3.118707 334 V 2.148684 3.232589 335 V 2.154500 3.140569 336 V 2.178366 3.421766 337 V 2.185502 3.105596 338 V 2.223891 4.213659 339 V 2.235066 4.167899 340 V 2.270252 3.261752 341 V 2.319095 4.024011 342 V 2.335563 4.075718 343 V 2.340164 3.892576 344 V 2.342121 4.404144 345 V 2.392026 3.845652 346 V 2.392342 4.372892 347 V 2.421079 3.851166 348 V 2.518750 4.270018 349 V 2.561092 3.987518 350 V 2.575740 4.128815 351 V 2.589323 4.187434 352 V 2.609155 4.277707 353 V 2.618337 4.235455 354 V 2.637545 3.967350 355 V 2.640456 6.176280 356 V 2.642796 6.002586 357 V 2.655921 3.963471 358 V 2.658314 3.702502 359 V 2.663388 3.718725 360 V 2.683119 4.018826 361 V 2.711750 4.265701 362 V 2.723391 4.195273 363 V 2.732974 4.420684 364 V 2.744953 4.299758 365 V 2.753789 4.163612 366 V 2.758429 4.569677 367 V 2.761734 5.081591 368 V 2.763513 4.178896 369 V 2.767224 4.264247 370 V 2.797541 4.761795 371 V 2.808321 5.420244 372 V 2.819682 4.781668 373 V 2.831164 6.199949 374 V 2.832531 6.154378 375 V 2.833376 6.217781 376 V 2.835896 6.035865 377 V 2.860520 4.848205 378 V 2.876175 5.944292 379 V 2.893280 6.002115 380 V 2.902752 4.908184 381 V 2.917662 5.880656 382 V 2.953884 5.198990 383 V 2.970000 5.353613 384 V 2.974180 5.473837 385 V 2.985986 6.013562 386 V 2.995833 5.875965 387 V 3.028006 5.437692 388 V 3.065877 5.033808 389 V 3.079127 5.399487 390 V 3.086211 5.212782 391 V 3.099359 5.709302 392 V 3.105151 5.383432 393 V 3.113353 5.961193 394 V 3.118233 5.102427 395 V 3.125823 5.826959 396 V 3.129883 5.468038 397 V 3.143051 5.063402 398 V 3.151199 5.191304 399 V 3.180598 5.102682 400 V 3.197052 5.322313 401 V 3.208557 5.293444 402 V 3.210111 5.462641 403 V 3.236541 5.022175 404 V 3.246670 5.102469 405 V 3.262052 5.099560 406 V 3.280719 5.243345 407 V 3.282316 4.998544 408 V 3.287741 4.978555 409 V 3.289894 5.185110 410 V 3.294835 5.111337 411 V 3.297159 5.006959 412 V 3.306613 5.422240 413 V 3.317133 5.325478 414 V 3.327618 5.558847 415 V 3.344665 5.223807 416 V 3.364118 5.472538 417 V 3.365122 5.357102 418 V 3.390791 5.866806 419 V 3.407491 6.024840 420 V 3.411004 5.917946 421 V 3.425375 5.933945 422 V 3.432454 6.053057 423 V 3.444167 6.193239 424 V 3.463908 5.660953 425 V 3.466739 6.320469 426 V 3.478322 5.621630 427 V 3.481357 6.260288 428 V 3.498997 5.843231 429 V 3.503310 5.657999 430 V 3.509321 5.945001 431 V 3.534787 6.061666 432 V 3.549866 5.331051 433 V 3.562218 5.594237 434 V 3.573317 5.817091 435 V 3.578454 5.688517 436 V 3.580531 5.910248 437 V 3.585772 5.845980 438 V 3.587659 5.542983 439 V 3.591888 6.049402 440 V 3.604900 5.657822 441 V 3.609432 5.401666 442 V 3.622955 5.697130 443 V 3.629150 5.908192 444 V 3.635007 6.227684 445 V 3.647403 5.651684 446 V 3.660553 5.656139 447 V 3.678098 5.499141 448 V 3.682185 5.461265 449 V 3.701748 6.023357 450 V 3.711503 5.584667 451 V 3.734733 6.399618 452 V 3.742191 6.197782 453 V 3.756916 6.215784 454 V 3.758913 6.085421 455 V 3.761335 5.806092 456 V 3.764301 5.852287 457 V 3.775276 5.788522 458 V 3.790711 6.220002 459 V 3.814362 6.206315 460 V 3.823800 6.073628 461 V 3.836591 6.329660 462 V 3.860106 6.078958 463 V 3.869918 6.204669 464 V 3.877514 6.186003 465 V 3.908561 6.199690 466 V 3.912637 6.155242 467 V 3.916419 6.242184 468 V 3.923888 6.226782 469 V 3.940204 6.066296 470 V 3.946497 6.056498 471 V 3.949645 6.339303 472 V 3.971201 5.839731 473 V 3.980469 6.475802 474 V 3.982708 5.858015 475 V 4.053917 6.312511 476 V 4.078721 6.004463 477 V 4.118692 6.244930 478 V 4.125388 6.536691 479 V 4.146350 6.266084 480 V 4.152129 6.582294 481 V 4.205646 6.463948 482 V 4.230622 6.383164 483 V 4.439624 6.877006 484 V 4.488424 7.131222 485 V 4.533303 6.824134 486 V 4.534241 6.829427 487 V 4.597789 7.046706 488 V 4.623374 7.067635 489 V 4.672979 7.292931 490 V 4.748640 7.591587 491 V 4.817936 7.684217 492 V 4.823328 7.679827 493 V 4.911947 8.137106 494 V 5.023458 11.773953 495 V 5.096694 11.821585 496 V 5.140899 8.786838 497 V 5.291294 8.360418 498 V 5.297390 8.369165 499 V 5.434247 11.764046 500 V 5.657726 11.920237 501 V 5.938272 12.184878 502 V 6.100536 12.189008 503 V 6.802541 10.221621 504 V 6.911524 10.314263 505 V 6.974121 10.413346 506 V 7.043906 10.450414 507 V 7.048503 10.491112 508 V 7.091490 10.529117 509 V 7.294102 10.728542 510 V 7.332598 10.744225 511 V 7.351070 10.854435 512 V 7.497348 10.891212 513 V 23.656637 60.279774 514 V 23.696749 60.291570 515 V 23.919992 60.329410 516 V 23.943388 60.324650 517 V 23.992442 60.352555 518 V 24.001138 60.358685 519 V 24.031372 60.383038 520 V 24.052417 60.386623 521 V 24.064884 60.399069 522 V 24.125523 60.458473 523 V 24.133950 60.440455 524 V 24.139695 60.424203 525 V 24.160225 60.461502 526 V 24.195126 60.482479 527 V 24.243059 60.521468 528 V 50.014214 123.680207 529 V 50.090518 123.671050 Total kinetic energy from orbitals= 7.265218587806D+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: C15H12O2 C1 keto-enol Storage needed: 848966 in NPA, 1130305 in NBO ( 104853163 available) GSVD: LWork= 135087 too small for GESVD, short by 156240 words or 156240 for optimal perf. Remove ICRem= 192 ICRemI= 58 L=0 PNAO number 192 atom 8 type 51 NPNAO= 531 due to symmetric orthogonalization 2, value= 0.00D+00. GSVD: LWork= 136169 too small for GESVD, short by 153003 words or 153003 for optimal perf. Computed number of electrons 117.99998485 does not match expected value of 118. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99894 -10.02960 2 C 1 S Val( 2S) 0.95438 -0.17979 3 C 1 S Ryd( 3S) 0.00083 1.24252 4 C 1 S Ryd( 4S) 0.00007 7.03683 5 C 1 S Ryd( 5S) 0.00002 15.67881 6 C 1 px Val( 2p) 1.07959 -0.07747 7 C 1 px Ryd( 4p) 0.00274 1.26057 8 C 1 px Ryd( 3p) 0.00027 1.03432 9 C 1 px Ryd( 5p) 0.00018 3.40524 10 C 1 py Val( 2p) 1.18255 -0.07928 11 C 1 py Ryd( 4p) 0.00381 1.11425 12 C 1 py Ryd( 3p) 0.00026 0.89467 13 C 1 py Ryd( 5p) 0.00007 3.34559 14 C 1 pz Val( 2p) 1.18629 -0.13028 15 C 1 pz Ryd( 3p) 0.00207 0.53843 16 C 1 pz Ryd( 4p) 0.00049 0.55388 17 C 1 pz Ryd( 5p) 0.00003 2.76851 18 C 1 dxy Ryd( 3d) 0.00125 2.28651 19 C 1 dxy Ryd( 4d) 0.00022 3.66400 20 C 1 dxz Ryd( 3d) 0.00021 1.34086 21 C 1 dxz Ryd( 4d) 0.00010 3.23381 22 C 1 dyz Ryd( 3d) 0.00065 1.24169 23 C 1 dyz Ryd( 4d) 0.00011 3.12593 24 C 1 dx2y2 Ryd( 3d) 0.00067 2.16545 25 C 1 dx2y2 Ryd( 4d) 0.00056 3.77363 26 C 1 dz2 Ryd( 3d) 0.00166 1.82843 27 C 1 dz2 Ryd( 4d) 0.00009 3.41646 28 C 2 S Cor( 1S) 1.99891 -10.13372 29 C 2 S Val( 2S) 0.83262 -0.15726 30 C 2 S Ryd( 3S) 0.00107 1.67290 31 C 2 S Ryd( 4S) 0.00006 9.02939 32 C 2 S Ryd( 5S) 0.00003 12.03639 33 C 2 px Val( 2p) 1.06883 -0.06780 34 C 2 px Ryd( 4p) 0.00446 1.53742 35 C 2 px Ryd( 3p) 0.00035 0.69684 36 C 2 px Ryd( 5p) 0.00021 2.96897 37 C 2 py Val( 2p) 0.77332 -0.04487 38 C 2 py Ryd( 4p) 0.01108 1.13523 39 C 2 py Ryd( 3p) 0.00046 0.69364 40 C 2 py Ryd( 5p) 0.00012 3.24215 41 C 2 pz Val( 2p) 0.84457 -0.12976 42 C 2 pz Ryd( 4p) 0.00068 0.65075 43 C 2 pz Ryd( 3p) 0.00059 0.40207 44 C 2 pz Ryd( 5p) 0.00008 2.72376 45 C 2 dxy Ryd( 3d) 0.00098 2.85078 46 C 2 dxy Ryd( 4d) 0.00055 3.42988 47 C 2 dxz Ryd( 3d) 0.00069 2.25554 48 C 2 dxz Ryd( 4d) 0.00012 2.33475 49 C 2 dyz Ryd( 4d) 0.00102 2.32955 50 C 2 dyz Ryd( 3d) 0.00012 2.28327 51 C 2 dx2y2 Ryd( 3d) 0.00076 2.74969 52 C 2 dx2y2 Ryd( 4d) 0.00081 3.53209 53 C 2 dz2 Ryd( 3d) 0.00075 2.61528 54 C 2 dz2 Ryd( 4d) 0.00042 2.71504 55 C 3 S Cor( 1S) 1.99895 -10.05279 56 C 3 S Val( 2S) 0.88629 -0.14951 57 C 3 S Ryd( 3S) 0.00106 0.99630 58 C 3 S Ryd( 4S) 0.00007 2.06781 59 C 3 S Ryd( 5S) 0.00001 20.52270 60 C 3 px Val( 2p) 1.07377 -0.07811 61 C 3 px Ryd( 4p) 0.00611 1.27200 62 C 3 px Ryd( 3p) 0.00013 0.67973 63 C 3 px Ryd( 5p) 0.00012 3.64209 64 C 3 py Val( 2p) 1.10284 -0.08919 65 C 3 py Ryd( 4p) 0.00605 1.13330 66 C 3 py Ryd( 3p) 0.00027 0.79120 67 C 3 py Ryd( 5p) 0.00017 3.64861 68 C 3 pz Val( 2p) 1.03500 -0.12100 69 C 3 pz Ryd( 4p) 0.00081 0.59416 70 C 3 pz Ryd( 3p) 0.00033 0.38091 71 C 3 pz Ryd( 5p) 0.00003 2.86902 72 C 3 dxy Ryd( 3d) 0.00100 2.19199 73 C 3 dxy Ryd( 4d) 0.00074 3.69088 74 C 3 dxz Ryd( 3d) 0.00051 1.19391 75 C 3 dxz Ryd( 4d) 0.00015 3.45714 76 C 3 dyz Ryd( 3d) 0.00022 1.23494 77 C 3 dyz Ryd( 4d) 0.00027 3.44749 78 C 3 dx2y2 Ryd( 3d) 0.00074 2.16094 79 C 3 dx2y2 Ryd( 4d) 0.00074 3.73690 80 C 3 dz2 Ryd( 3d) 0.00116 1.87658 81 C 3 dz2 Ryd( 4d) 0.00007 3.59079 82 C 4 S Cor( 1S) 1.99907 -10.03919 83 C 4 S Val( 2S) 0.94318 -0.16908 84 C 4 S Ryd( 4S) 0.00128 1.29949 85 C 4 S Ryd( 3S) 0.00012 1.24385 86 C 4 S Ryd( 5S) 0.00002 20.97259 87 C 4 px Val( 2p) 1.05560 -0.05843 88 C 4 px Ryd( 4p) 0.00392 0.97864 89 C 4 px Ryd( 3p) 0.00049 0.60623 90 C 4 px Ryd( 5p) 0.00018 3.46662 91 C 4 py Val( 2p) 1.17947 -0.06727 92 C 4 py Ryd( 4p) 0.00630 1.13329 93 C 4 py Ryd( 3p) 0.00033 0.44247 94 C 4 py Ryd( 5p) 0.00007 3.54150 95 C 4 pz Val( 2p) 0.96277 -0.11595 96 C 4 pz Ryd( 4p) 0.00129 0.55518 97 C 4 pz Ryd( 3p) 0.00050 0.31082 98 C 4 pz Ryd( 5p) 0.00003 2.82951 99 C 4 dxy Ryd( 3d) 0.00080 2.06152 100 C 4 dxy Ryd( 4d) 0.00038 3.58611 101 C 4 dxz Ryd( 3d) 0.00029 1.47760 102 C 4 dxz Ryd( 4d) 0.00016 3.13315 103 C 4 dyz Ryd( 3d) 0.00046 1.34436 104 C 4 dyz Ryd( 4d) 0.00006 3.01590 105 C 4 dx2y2 Ryd( 3d) 0.00067 2.19067 106 C 4 dx2y2 Ryd( 4d) 0.00072 3.66911 107 C 4 dz2 Ryd( 3d) 0.00129 1.80220 108 C 4 dz2 Ryd( 4d) 0.00010 3.32713 109 C 5 S Cor( 1S) 1.99914 -10.04093 110 C 5 S Val( 2S) 0.95005 -0.17708 111 C 5 S Ryd( 3S) 0.00131 1.05624 112 C 5 S Ryd( 4S) 0.00011 1.23323 113 C 5 S Ryd( 5S) 0.00001 21.20576 114 C 5 px Val( 2p) 1.13348 -0.06472 115 C 5 px Ryd( 4p) 0.00589 1.00059 116 C 5 px Ryd( 3p) 0.00033 0.39524 117 C 5 px Ryd( 5p) 0.00011 3.40901 118 C 5 py Val( 2p) 1.09756 -0.06457 119 C 5 py Ryd( 4p) 0.00519 0.90489 120 C 5 py Ryd( 3p) 0.00035 0.48207 121 C 5 py Ryd( 5p) 0.00015 3.41145 122 C 5 pz Val( 2p) 0.99901 -0.11871 123 C 5 pz Ryd( 4p) 0.00120 0.52791 124 C 5 pz Ryd( 3p) 0.00033 0.31397 125 C 5 pz Ryd( 5p) 0.00002 2.77563 126 C 5 dxy Ryd( 3d) 0.00077 2.21444 127 C 5 dxy Ryd( 4d) 0.00080 3.56184 128 C 5 dxz Ryd( 3d) 0.00036 1.42690 129 C 5 dxz Ryd( 4d) 0.00010 2.98054 130 C 5 dyz Ryd( 3d) 0.00028 1.46422 131 C 5 dyz Ryd( 4d) 0.00012 3.00414 132 C 5 dx2y2 Ryd( 3d) 0.00077 2.09103 133 C 5 dx2y2 Ryd( 4d) 0.00040 3.49218 134 C 5 dz2 Ryd( 3d) 0.00124 1.81459 135 C 5 dz2 Ryd( 4d) 0.00007 3.21902 136 C 6 S Cor( 1S) 1.99915 -10.04431 137 C 6 S Val( 2S) 0.95375 -0.18096 138 C 6 S Ryd( 3S) 0.00101 1.33509 139 C 6 S Ryd( 4S) 0.00011 1.90995 140 C 6 S Ryd( 5S) 0.00000 20.41204 141 C 6 px Val( 2p) 1.14924 -0.06815 142 C 6 px Ryd( 4p) 0.00631 1.03981 143 C 6 px Ryd( 3p) 0.00029 0.37101 144 C 6 px Ryd( 5p) 0.00008 3.40700 145 C 6 py Val( 2p) 1.08172 -0.06425 146 C 6 py Ryd( 4p) 0.00468 0.81914 147 C 6 py Ryd( 3p) 0.00041 0.52221 148 C 6 py Ryd( 5p) 0.00017 3.38571 149 C 6 pz Val( 2p) 0.97831 -0.11993 150 C 6 pz Ryd( 4p) 0.00119 0.51956 151 C 6 pz Ryd( 3p) 0.00028 0.31090 152 C 6 pz Ryd( 5p) 0.00002 2.75877 153 C 6 dxy Ryd( 3d) 0.00076 2.09804 154 C 6 dxy Ryd( 4d) 0.00066 3.49544 155 C 6 dxz Ryd( 3d) 0.00038 1.41361 156 C 6 dxz Ryd( 4d) 0.00007 2.95381 157 C 6 dyz Ryd( 3d) 0.00030 1.50059 158 C 6 dyz Ryd( 4d) 0.00013 3.01687 159 C 6 dx2y2 Ryd( 3d) 0.00079 2.07331 160 C 6 dx2y2 Ryd( 4d) 0.00056 3.49059 161 C 6 dz2 Ryd( 3d) 0.00121 1.75308 162 C 6 dz2 Ryd( 4d) 0.00009 3.20130 163 C 7 S Cor( 1S) 1.99917 -10.04230 164 C 7 S Val( 2S) 0.94996 -0.18006 165 C 7 S Ryd( 3S) 0.00187 0.80578 166 C 7 S Ryd( 4S) 0.00007 0.90975 167 C 7 S Ryd( 5S) 0.00002 22.10056 168 C 7 px Val( 2p) 1.06548 -0.06617 169 C 7 px Ryd( 4p) 0.00437 0.81352 170 C 7 px Ryd( 3p) 0.00039 0.61312 171 C 7 px Ryd( 5p) 0.00019 3.34670 172 C 7 py Val( 2p) 1.17113 -0.07239 173 C 7 py Ryd( 4p) 0.00705 1.03891 174 C 7 py Ryd( 3p) 0.00024 0.33903 175 C 7 py Ryd( 5p) 0.00006 3.41409 176 C 7 pz Val( 2p) 1.00211 -0.12004 177 C 7 pz Ryd( 4p) 0.00139 0.51655 178 C 7 pz Ryd( 3p) 0.00033 0.31644 179 C 7 pz Ryd( 5p) 0.00002 2.77825 180 C 7 dxy Ryd( 3d) 0.00066 2.10156 181 C 7 dxy Ryd( 4d) 0.00038 3.45703 182 C 7 dxz Ryd( 3d) 0.00029 1.55603 183 C 7 dxz Ryd( 4d) 0.00014 3.01431 184 C 7 dyz Ryd( 3d) 0.00040 1.42613 185 C 7 dyz Ryd( 4d) 0.00008 2.90701 186 C 7 dx2y2 Ryd( 3d) 0.00060 2.16512 187 C 7 dx2y2 Ryd( 4d) 0.00083 3.51774 188 C 7 dz2 Ryd( 3d) 0.00126 1.78055 189 C 7 dz2 Ryd( 4d) 0.00007 3.19335 190 C 8 S Cor( 1S) 1.99891 -10.04703 191 C 8 S Val( 2S) 0.92651 -0.18110 192 C 8 S Ryd( 3S) 0.00028 0.68970 193 C 8 S Ryd( 4S) 0.00004 22.37339 194 C 8 px Val( 2p) 1.13705 -0.07372 195 C 8 px Ryd( 4p) 0.00447 1.13675 196 C 8 px Ryd( 3p) 0.00028 0.55422 197 C 8 px Ryd( 5p) 0.00012 3.51025 198 C 8 py Val( 2p) 1.08676 -0.06257 199 C 8 py Ryd( 4p) 0.00484 0.88930 200 C 8 py Ryd( 3p) 0.00028 0.72699 201 C 8 py Ryd( 5p) 0.00016 3.46614 202 C 8 pz Val( 2p) 0.98491 -0.12213 203 C 8 pz Ryd( 4p) 0.00105 0.54787 204 C 8 pz Ryd( 3p) 0.00053 0.33809 205 C 8 pz Ryd( 5p) 0.00002 2.83532 206 C 8 dxy Ryd( 3d) 0.00073 1.91015 207 C 8 dxy Ryd( 4d) 0.00068 3.77770 208 C 8 dxz Ryd( 3d) 0.00044 1.12012 209 C 8 dxz Ryd( 4d) 0.00015 3.29208 210 C 8 dyz Ryd( 3d) 0.00037 1.19772 211 C 8 dyz Ryd( 4d) 0.00015 3.33529 212 C 8 dx2y2 Ryd( 3d) 0.00075 1.91065 213 C 8 dx2y2 Ryd( 4d) 0.00052 3.70884 214 C 8 dz2 Ryd( 3d) 0.00265 1.32039 215 C 8 dz2 Ryd( 4d) 0.00007 3.42868 216 H 9 S Val( 1S) 0.79348 0.03527 217 H 9 S Ryd( 2S) 0.00084 1.35730 218 H 9 S Ryd( 3S) 0.00013 1.82353 219 H 9 px Ryd( 2p) 0.00027 2.78784 220 H 9 py Ryd( 2p) 0.00018 2.68416 221 H 9 pz Ryd( 2p) 0.00021 1.98850 222 H 10 S Val( 1S) 0.79041 0.03685 223 H 10 S Ryd( 2S) 0.00051 1.00453 224 H 10 S Ryd( 3S) 0.00015 2.00752 225 H 10 px Ryd( 2p) 0.00006 2.54959 226 H 10 py Ryd( 2p) 0.00041 2.86887 227 H 10 pz Ryd( 2p) 0.00021 1.93620 228 H 11 S Val( 1S) 0.79130 0.03720 229 H 11 S Ryd( 2S) 0.00046 1.04519 230 H 11 S Ryd( 3S) 0.00015 2.01409 231 H 11 px Ryd( 2p) 0.00034 2.80857 232 H 11 py Ryd( 2p) 0.00012 2.59288 233 H 11 pz Ryd( 2p) 0.00020 1.92896 234 H 12 S Val( 1S) 0.78961 0.03991 235 H 12 S Ryd( 2S) 0.00052 1.07049 236 H 12 S Ryd( 3S) 0.00015 1.96915 237 H 12 px Ryd( 2p) 0.00029 2.76275 238 H 12 py Ryd( 2p) 0.00017 2.64788 239 H 12 pz Ryd( 2p) 0.00021 1.94266 240 H 13 S Val( 1S) 0.77025 0.05615 241 H 13 S Ryd( 2S) 0.00098 1.34259 242 H 13 S Ryd( 3S) 0.00018 1.76714 243 H 13 px Ryd( 2p) 0.00008 2.59859 244 H 13 py Ryd( 2p) 0.00041 2.91960 245 H 13 pz Ryd( 2p) 0.00018 1.97910 246 O 14 S Cor( 1S) 1.99974 -18.92277 247 O 14 S Val( 2S) 1.65017 -0.91892 248 O 14 S Ryd( 4S) 0.00049 1.87576 249 O 14 S Ryd( 3S) 0.00020 1.27539 250 O 14 S Ryd( 5S) 0.00000 49.62207 251 O 14 px Val( 2p) 1.72471 -0.32742 252 O 14 px Ryd( 3p) 0.00142 0.98130 253 O 14 px Ryd( 4p) 0.00052 1.49899 254 O 14 px Ryd( 5p) 0.00004 5.32713 255 O 14 py Val( 2p) 1.51271 -0.33066 256 O 14 py Ryd( 3p) 0.00145 0.57921 257 O 14 py Ryd( 4p) 0.00019 1.33502 258 O 14 py Ryd( 5p) 0.00006 5.13893 259 O 14 pz Val( 2p) 1.75506 -0.31846 260 O 14 pz Ryd( 3p) 0.00336 0.42345 261 O 14 pz Ryd( 4p) 0.00027 1.16169 262 O 14 pz Ryd( 5p) 0.00001 4.91016 263 O 14 dxy Ryd( 3d) 0.00257 1.91395 264 O 14 dxy Ryd( 4d) 0.00005 7.03298 265 O 14 dxz Ryd( 3d) 0.00161 1.47699 266 O 14 dxz Ryd( 4d) 0.00001 6.76181 267 O 14 dyz Ryd( 3d) 0.00250 1.75275 268 O 14 dyz Ryd( 4d) 0.00003 6.92072 269 O 14 dx2y2 Ryd( 3d) 0.00768 2.09699 270 O 14 dx2y2 Ryd( 4d) 0.00002 7.07354 271 O 14 dz2 Ryd( 3d) 0.00332 1.83749 272 O 14 dz2 Ryd( 4d) 0.00001 6.92233 273 H 15 S Val( 1S) 0.48730 0.10610 274 H 15 S Ryd( 3S) 0.00360 1.95911 275 H 15 S Ryd( 2S) 0.00010 1.59617 276 H 15 px Ryd( 2p) 0.00068 3.12712 277 H 15 py Ryd( 2p) 0.00025 2.54376 278 H 15 pz Ryd( 2p) 0.00041 2.01302 279 C 16 S Cor( 1S) 1.99912 -10.13263 280 C 16 S Val( 2S) 0.82932 -0.14763 281 C 16 S Ryd( 3S) 0.00257 1.54397 282 C 16 S Ryd( 4S) 0.00005 7.96559 283 C 16 S Ryd( 5S) 0.00002 13.49127 284 C 16 px Val( 2p) 1.03772 -0.05602 285 C 16 px Ryd( 4p) 0.00439 1.61017 286 C 16 px Ryd( 3p) 0.00025 0.69729 287 C 16 px Ryd( 5p) 0.00019 2.72097 288 C 16 py Val( 2p) 0.81428 -0.02701 289 C 16 py Ryd( 4p) 0.01529 1.22865 290 C 16 py Ryd( 3p) 0.00039 0.54872 291 C 16 py Ryd( 5p) 0.00011 3.06184 292 C 16 pz Val( 2p) 0.78015 -0.11856 293 C 16 pz Ryd( 4p) 0.00061 0.70949 294 C 16 pz Ryd( 3p) 0.00053 0.37259 295 C 16 pz Ryd( 5p) 0.00012 2.67705 296 C 16 dxy Ryd( 3d) 0.00162 2.88563 297 C 16 dxy Ryd( 4d) 0.00047 3.21474 298 C 16 dxz Ryd( 4d) 0.00058 2.47141 299 C 16 dxz Ryd( 3d) 0.00012 2.10390 300 C 16 dyz Ryd( 4d) 0.00107 2.55246 301 C 16 dyz Ryd( 3d) 0.00011 2.10601 302 C 16 dx2y2 Ryd( 3d) 0.00071 2.87178 303 C 16 dx2y2 Ryd( 4d) 0.00086 3.37923 304 C 16 dz2 Ryd( 4d) 0.00058 2.81671 305 C 16 dz2 Ryd( 3d) 0.00034 2.59394 306 O 17 S Cor( 1S) 1.99974 -18.87025 307 O 17 S Val( 2S) 1.69797 -0.89040 308 O 17 S Ryd( 4S) 0.00047 2.02880 309 O 17 S Ryd( 3S) 0.00025 1.08287 310 O 17 S Ryd( 5S) 0.00000 49.62405 311 O 17 px Val( 2p) 1.85615 -0.27497 312 O 17 px Ryd( 3p) 0.00258 1.03246 313 O 17 px Ryd( 4p) 0.00055 1.52944 314 O 17 px Ryd( 5p) 0.00002 5.28156 315 O 17 py Val( 2p) 1.55670 -0.30353 316 O 17 py Ryd( 3p) 0.00085 0.58599 317 O 17 py Ryd( 4p) 0.00022 1.35863 318 O 17 py Ryd( 5p) 0.00009 5.38099 319 O 17 pz Val( 2p) 1.52590 -0.26507 320 O 17 pz Ryd( 3p) 0.00264 0.51161 321 O 17 pz Ryd( 4p) 0.00041 1.10553 322 O 17 pz Ryd( 5p) 0.00001 4.99374 323 O 17 dxy Ryd( 3d) 0.00372 1.96459 324 O 17 dxy Ryd( 4d) 0.00007 7.09493 325 O 17 dxz Ryd( 3d) 0.00032 1.56075 326 O 17 dxz Ryd( 4d) 0.00001 6.79690 327 O 17 dyz Ryd( 3d) 0.00424 1.80412 328 O 17 dyz Ryd( 4d) 0.00003 6.97827 329 O 17 dx2y2 Ryd( 3d) 0.00551 2.08409 330 O 17 dx2y2 Ryd( 4d) 0.00003 7.10444 331 O 17 dz2 Ryd( 3d) 0.00194 1.83961 332 O 17 dz2 Ryd( 4d) 0.00002 6.95812 333 C 18 S Cor( 1S) 1.99894 -10.04626 334 C 18 S Val( 2S) 0.89920 -0.14860 335 C 18 S Ryd( 3S) 0.00107 1.18684 336 C 18 S Ryd( 4S) 0.00009 1.55650 337 C 18 S Ryd( 5S) 0.00001 20.88356 338 C 18 px Val( 2p) 1.08124 -0.07311 339 C 18 px Ryd( 4p) 0.00624 1.28511 340 C 18 px Ryd( 3p) 0.00016 0.68247 341 C 18 px Ryd( 5p) 0.00013 3.63613 342 C 18 py Val( 2p) 1.09354 -0.07241 343 C 18 py Ryd( 4p) 0.00607 1.28713 344 C 18 py Ryd( 3p) 0.00021 0.62545 345 C 18 py Ryd( 5p) 0.00015 3.64343 346 C 18 pz Val( 2p) 1.03003 -0.11610 347 C 18 pz Ryd( 4p) 0.00085 0.59824 348 C 18 pz Ryd( 3p) 0.00031 0.40572 349 C 18 pz Ryd( 5p) 0.00004 2.81965 350 C 18 dxy Ryd( 3d) 0.00094 2.23748 351 C 18 dxy Ryd( 4d) 0.00074 3.71421 352 C 18 dxz Ryd( 3d) 0.00038 1.19499 353 C 18 dxz Ryd( 4d) 0.00015 3.43046 354 C 18 dyz Ryd( 3d) 0.00022 1.23553 355 C 18 dyz Ryd( 4d) 0.00025 3.42839 356 C 18 dx2y2 Ryd( 3d) 0.00100 2.17821 357 C 18 dx2y2 Ryd( 4d) 0.00072 3.76476 358 C 18 dz2 Ryd( 3d) 0.00108 1.91639 359 C 18 dz2 Ryd( 4d) 0.00006 3.57972 360 C 19 S Cor( 1S) 1.99907 -10.04185 361 C 19 S Val( 2S) 0.93903 -0.17068 362 C 19 S Ryd( 4S) 0.00121 1.11624 363 C 19 S Ryd( 3S) 0.00007 1.03419 364 C 19 S Ryd( 5S) 0.00002 21.37982 365 C 19 px Val( 2p) 1.13886 -0.06958 366 C 19 px Ryd( 4p) 0.00466 1.19808 367 C 19 px Ryd( 3p) 0.00025 0.59975 368 C 19 px Ryd( 5p) 0.00011 3.49694 369 C 19 py Val( 2p) 1.09247 -0.05861 370 C 19 py Ryd( 4p) 0.00438 0.93678 371 C 19 py Ryd( 3p) 0.00038 0.67330 372 C 19 py Ryd( 5p) 0.00016 3.42847 373 C 19 pz Val( 2p) 0.98154 -0.12018 374 C 19 pz Ryd( 4p) 0.00113 0.54224 375 C 19 pz Ryd( 3p) 0.00052 0.34680 376 C 19 pz Ryd( 5p) 0.00002 2.81982 377 C 19 dxy Ryd( 3d) 0.00065 2.25260 378 C 19 dxy Ryd( 4d) 0.00071 3.64341 379 C 19 dxz Ryd( 3d) 0.00035 1.38678 380 C 19 dxz Ryd( 4d) 0.00012 3.00483 381 C 19 dyz Ryd( 3d) 0.00031 1.44782 382 C 19 dyz Ryd( 4d) 0.00010 3.06865 383 C 19 dx2y2 Ryd( 3d) 0.00081 2.06993 384 C 19 dx2y2 Ryd( 4d) 0.00048 3.55829 385 C 19 dz2 Ryd( 3d) 0.00126 1.84338 386 C 19 dz2 Ryd( 4d) 0.00007 3.30791 387 C 20 S Cor( 1S) 1.99915 -10.03963 388 C 20 S Val( 2S) 0.94918 -0.17568 389 C 20 S Ryd( 3S) 0.00123 1.37915 390 C 20 S Ryd( 4S) 0.00010 1.56223 391 C 20 S Ryd( 5S) 0.00001 20.44955 392 C 20 px Val( 2p) 1.06287 -0.06086 393 C 20 px Ryd( 4p) 0.00444 0.81286 394 C 20 px Ryd( 3p) 0.00037 0.52390 395 C 20 px Ryd( 5p) 0.00019 3.37293 396 C 20 py Val( 2p) 1.17045 -0.06728 397 C 20 py Ryd( 4p) 0.00697 1.11973 398 C 20 py Ryd( 3p) 0.00024 0.33111 399 C 20 py Ryd( 5p) 0.00006 3.42719 400 C 20 pz Val( 2p) 1.00387 -0.11870 401 C 20 pz Ryd( 4p) 0.00121 0.51625 402 C 20 pz Ryd( 3p) 0.00033 0.31157 403 C 20 pz Ryd( 5p) 0.00003 2.77002 404 C 20 dxy Ryd( 3d) 0.00078 2.08963 405 C 20 dxy Ryd( 4d) 0.00037 3.49557 406 C 20 dxz Ryd( 3d) 0.00024 1.51532 407 C 20 dxz Ryd( 4d) 0.00015 3.03059 408 C 20 dyz Ryd( 3d) 0.00036 1.38332 409 C 20 dyz Ryd( 4d) 0.00007 2.92476 410 C 20 dx2y2 Ryd( 3d) 0.00071 2.25836 411 C 20 dx2y2 Ryd( 4d) 0.00083 3.56167 412 C 20 dz2 Ryd( 3d) 0.00127 1.83448 413 C 20 dz2 Ryd( 4d) 0.00009 3.22668 414 C 21 S Cor( 1S) 1.99915 -10.04202 415 C 21 S Val( 2S) 0.95376 -0.17855 416 C 21 S Ryd( 3S) 0.00124 1.02047 417 C 21 S Ryd( 4S) 0.00009 1.96326 418 C 21 S Ryd( 5S) 0.00001 20.57105 419 C 21 px Val( 2p) 1.14873 -0.06484 420 C 21 px Ryd( 4p) 0.00652 1.01454 421 C 21 px Ryd( 3p) 0.00028 0.40497 422 C 21 px Ryd( 5p) 0.00008 3.45026 423 C 21 py Val( 2p) 1.08346 -0.06123 424 C 21 py Ryd( 4p) 0.00491 0.83623 425 C 21 py Ryd( 3p) 0.00041 0.46780 426 C 21 py Ryd( 5p) 0.00017 3.43714 427 C 21 pz Val( 2p) 0.97506 -0.11810 428 C 21 pz Ryd( 4p) 0.00113 0.50973 429 C 21 pz Ryd( 3p) 0.00029 0.31596 430 C 21 pz Ryd( 5p) 0.00002 2.75455 431 C 21 dxy Ryd( 3d) 0.00078 2.18039 432 C 21 dxy Ryd( 4d) 0.00066 3.48728 433 C 21 dxz Ryd( 3d) 0.00036 1.44925 434 C 21 dxz Ryd( 4d) 0.00007 2.90107 435 C 21 dyz Ryd( 3d) 0.00027 1.52583 436 C 21 dyz Ryd( 4d) 0.00012 2.96466 437 C 21 dx2y2 Ryd( 3d) 0.00077 2.14359 438 C 21 dx2y2 Ryd( 4d) 0.00055 3.46986 439 C 21 dz2 Ryd( 3d) 0.00124 1.83517 440 C 21 dz2 Ryd( 4d) 0.00010 3.17814 441 C 22 S Cor( 1S) 1.99915 -10.03767 442 C 22 S Val( 2S) 0.95080 -0.17377 443 C 22 S Ryd( 3S) 0.00116 1.37261 444 C 22 S Ryd( 4S) 0.00010 1.44305 445 C 22 S Ryd( 5S) 0.00001 20.57172 446 C 22 px Val( 2p) 1.13700 -0.06142 447 C 22 px Ryd( 4p) 0.00595 1.03423 448 C 22 px Ryd( 3p) 0.00031 0.37882 449 C 22 px Ryd( 5p) 0.00011 3.43495 450 C 22 py Val( 2p) 1.09621 -0.06102 451 C 22 py Ryd( 4p) 0.00513 0.90618 452 C 22 py Ryd( 3p) 0.00033 0.44676 453 C 22 py Ryd( 5p) 0.00016 3.42212 454 C 22 pz Val( 2p) 0.99849 -0.11633 455 C 22 pz Ryd( 4p) 0.00115 0.52170 456 C 22 pz Ryd( 3p) 0.00032 0.32077 457 C 22 pz Ryd( 5p) 0.00003 2.76207 458 C 22 dxy Ryd( 3d) 0.00073 2.28099 459 C 22 dxy Ryd( 4d) 0.00080 3.55749 460 C 22 dxz Ryd( 3d) 0.00035 1.44212 461 C 22 dxz Ryd( 4d) 0.00009 2.94820 462 C 22 dyz Ryd( 3d) 0.00026 1.47736 463 C 22 dyz Ryd( 4d) 0.00011 2.97485 464 C 22 dx2y2 Ryd( 3d) 0.00078 2.12184 465 C 22 dx2y2 Ryd( 4d) 0.00041 3.49232 466 C 22 dz2 Ryd( 3d) 0.00125 1.85923 467 C 22 dz2 Ryd( 4d) 0.00008 3.20888 468 C 23 S Cor( 1S) 1.99906 -10.03376 469 C 23 S Val( 2S) 0.94479 -0.16458 470 C 23 S Ryd( 4S) 0.00152 1.06751 471 C 23 S Ryd( 3S) 0.00008 0.97974 472 C 23 S Ryd( 5S) 0.00002 21.49734 473 C 23 px Val( 2p) 1.05614 -0.05200 474 C 23 px Ryd( 4p) 0.00401 0.99169 475 C 23 px Ryd( 3p) 0.00045 0.61640 476 C 23 px Ryd( 5p) 0.00019 3.46967 477 C 23 py Val( 2p) 1.18469 -0.06278 478 C 23 py Ryd( 4p) 0.00677 1.11202 479 C 23 py Ryd( 3p) 0.00030 0.43481 480 C 23 py Ryd( 5p) 0.00007 3.56661 481 C 23 pz Val( 2p) 0.94905 -0.11105 482 C 23 pz Ryd( 4p) 0.00102 0.54873 483 C 23 pz Ryd( 3p) 0.00046 0.31729 484 C 23 pz Ryd( 5p) 0.00003 2.82183 485 C 23 dxy Ryd( 3d) 0.00089 2.06559 486 C 23 dxy Ryd( 4d) 0.00039 3.59259 487 C 23 dxz Ryd( 3d) 0.00024 1.45920 488 C 23 dxz Ryd( 4d) 0.00016 3.11599 489 C 23 dyz Ryd( 3d) 0.00046 1.33284 490 C 23 dyz Ryd( 4d) 0.00006 3.00348 491 C 23 dx2y2 Ryd( 3d) 0.00070 2.19220 492 C 23 dx2y2 Ryd( 4d) 0.00075 3.66736 493 C 23 dz2 Ryd( 3d) 0.00129 1.80887 494 C 23 dz2 Ryd( 4d) 0.00008 3.33596 495 H 24 S Val( 1S) 0.76751 0.06329 496 H 24 S Ryd( 2S) 0.00105 1.32476 497 H 24 S Ryd( 3S) 0.00018 1.77120 498 H 24 px Ryd( 2p) 0.00009 2.60845 499 H 24 py Ryd( 2p) 0.00042 2.93090 500 H 24 pz Ryd( 2p) 0.00017 1.97079 501 H 25 S Val( 1S) 0.79045 0.04259 502 H 25 S Ryd( 2S) 0.00053 1.09517 503 H 25 S Ryd( 3S) 0.00015 1.97492 504 H 25 px Ryd( 2p) 0.00028 2.78119 505 H 25 py Ryd( 2p) 0.00017 2.65092 506 H 25 pz Ryd( 2p) 0.00020 1.93443 507 H 26 S Val( 1S) 0.79205 0.03907 508 H 26 S Ryd( 2S) 0.00045 1.03641 509 H 26 S Ryd( 3S) 0.00015 2.00398 510 H 26 px Ryd( 2p) 0.00034 2.81081 511 H 26 py Ryd( 2p) 0.00012 2.60432 512 H 26 pz Ryd( 2p) 0.00020 1.92284 513 H 27 S Val( 1S) 0.79140 0.03850 514 H 27 S Ryd( 2S) 0.00054 1.09817 515 H 27 S Ryd( 3S) 0.00015 1.98347 516 H 27 px Ryd( 2p) 0.00005 2.55478 517 H 27 py Ryd( 2p) 0.00040 2.87967 518 H 27 pz Ryd( 2p) 0.00020 1.92758 519 H 28 S Val( 1S) 0.79468 0.03529 520 H 28 S Ryd( 2S) 0.00068 1.25014 521 H 28 S Ryd( 3S) 0.00014 1.86312 522 H 28 px Ryd( 2p) 0.00028 2.80906 523 H 28 py Ryd( 2p) 0.00019 2.69685 524 H 28 pz Ryd( 2p) 0.00020 1.97186 525 H 29 S Val( 1S) 0.78547 0.03516 526 H 29 S Ryd( 2S) 0.00082 1.24043 527 H 29 S Ryd( 3S) 0.00017 1.80281 528 H 29 px Ryd( 2p) 0.00013 2.64071 529 H 29 py Ryd( 2p) 0.00041 2.93637 530 H 29 pz Ryd( 2p) 0.00024 2.02277 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 8 1 low occupancy (<1.9990e) core orbital found on C 18 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom O 14 Population inversion found on atom H 15 Population inversion found on atom C 16 Population inversion found on atom O 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 C 23 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.41813 1.99894 4.40281 0.01638 6.41813 C 2 0.45636 1.99891 3.51934 0.02539 5.54364 C 3 -0.11762 1.99895 4.09790 0.02077 6.11762 C 4 -0.15953 1.99907 4.14102 0.01944 6.15953 C 5 -0.19916 1.99914 4.18010 0.01991 6.19916 C 6 -0.18171 1.99915 4.16303 0.01953 6.18171 C 7 -0.20857 1.99917 4.18869 0.02071 6.20857 C 8 -0.15271 1.99891 4.13523 0.01857 6.15271 H 9 0.20489 0.00000 0.79348 0.00163 0.79511 H 10 0.20826 0.00000 0.79041 0.00133 0.79174 H 11 0.20744 0.00000 0.79130 0.00126 0.79256 H 12 0.20905 0.00000 0.78961 0.00134 0.79095 H 13 0.22791 0.00000 0.77025 0.00184 0.77209 O 14 -0.66820 1.99974 6.64265 0.02581 8.66820 H 15 0.50766 0.00000 0.48730 0.00505 0.49234 C 16 0.50842 1.99912 3.46147 0.03099 5.49158 O 17 -0.66044 1.99974 6.63673 0.02397 8.66044 C 18 -0.12380 1.99894 4.10401 0.02085 6.12380 C 19 -0.16877 1.99907 4.15191 0.01779 6.16877 C 20 -0.20556 1.99915 4.18638 0.02003 6.20556 C 21 -0.18020 1.99915 4.16101 0.02005 6.18020 C 22 -0.20126 1.99915 4.18250 0.01961 6.20126 C 23 -0.15366 1.99906 4.13468 0.01992 6.15366 H 24 0.23058 0.00000 0.76751 0.00191 0.76942 H 25 0.20821 0.00000 0.79045 0.00133 0.79179 H 26 0.20669 0.00000 0.79205 0.00125 0.79331 H 27 0.20726 0.00000 0.79140 0.00134 0.79274 H 28 0.20383 0.00000 0.79468 0.00150 0.79617 H 29 0.21278 0.00000 0.78547 0.00176 0.78722 ======================================================================= * Total * 0.00002 33.98537 83.63337 0.38125 117.99998 Natural Population -------------------------------------------------------- Core 33.98537 ( 99.9570% of 34) Valence 83.63337 ( 99.5635% of 84) Natural Minimal Basis 117.61874 ( 99.6769% of 118) Natural Rydberg Basis 0.38125 ( 0.3231% of 118) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.45)4p( 0.01) C 2 [core]2S( 0.83)2p( 2.69)4p( 0.02) C 3 [core]2S( 0.89)2p( 3.21)4p( 0.01) C 4 [core]2S( 0.94)2p( 3.20)4p( 0.01) C 5 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.21)4p( 0.01) C 7 [core]2S( 0.95)2p( 3.24)4p( 0.01) C 8 [core]2S( 0.93)2p( 3.21)4p( 0.01) H 9 1S( 0.79) H 10 1S( 0.79) H 11 1S( 0.79) H 12 1S( 0.79) H 13 1S( 0.77) O 14 [core]2S( 1.65)2p( 4.99)3p( 0.01)3d( 0.02) H 15 1S( 0.49) C 16 [core]2S( 0.83)2p( 2.63)4p( 0.02) O 17 [core]2S( 1.70)2p( 4.94)3p( 0.01)3d( 0.02) C 18 [core]2S( 0.90)2p( 3.20)4p( 0.01) C 19 [core]2S( 0.94)2p( 3.21)4p( 0.01) C 20 [core]2S( 0.95)2p( 3.24)4p( 0.01) C 21 [core]2S( 0.95)2p( 3.21)4p( 0.01) C 22 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 23 [core]2S( 0.94)2p( 3.19)4p( 0.01) H 24 1S( 0.77) H 25 1S( 0.79) H 26 1S( 0.79) H 27 1S( 0.79) H 28 1S( 0.79) H 29 1S( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 109.94212 8.05788 17 33 0 9 10 9 0.50 2(2) 1.90 109.94212 8.05788 17 33 0 9 10 9 0.50 3(1) 1.80 110.33111 7.66889 17 32 0 10 7 8 0.50 4(2) 1.80 110.33111 7.66889 17 32 0 10 7 8 0.50 5(1) 1.70 110.67120 7.32880 17 32 0 10 6 8 0.46 6(2) 1.70 110.67120 7.32880 17 32 0 10 6 8 0.46 7(1) 1.60 113.12618 4.87382 17 37 0 5 1 10 1.07 8(2) 1.60 114.49028 3.50972 17 38 0 4 0 8 0.45 9(3) 1.60 114.47494 3.52506 17 38 0 4 0 8 0.46 10(4) 1.60 113.90478 4.09522 17 37 0 5 1 8 0.45 11(5) 1.60 113.31135 4.68865 17 36 0 6 2 8 0.43 12(6) 1.60 113.89684 4.10316 17 37 0 5 1 8 0.45 13(7) 1.60 113.88151 4.11849 17 37 0 5 1 8 0.46 14(8) 1.60 113.31135 4.68865 17 36 0 6 2 8 0.43 15(9) 1.60 113.89684 4.10316 17 37 0 5 1 8 0.45 16(1) 1.50 113.65678 4.34322 17 36 0 6 0 9 0.59 17(2) 1.50 113.65678 4.34322 17 36 0 6 0 9 0.59 18(1) 1.60 114.49028 3.50972 17 38 0 4 0 8 0.45 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 8 1 low occupancy (<1.9990e) core orbital found on C 18 -------------------------------------------------------- Core 33.98540 ( 99.957% of 34) Valence Lewis 80.50487 ( 95.839% of 84) ================== ============================ Total Lewis 114.49028 ( 97.026% of 118) ----------------------------------------------------- Valence non-Lewis 3.26881 ( 2.770% of 118) Rydberg non-Lewis 0.24091 ( 0.204% of 118) ================== ============================ Total non-Lewis 3.50972 ( 2.974% of 118) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98057) BD ( 1) C 1 - C 2 ( 49.75%) 0.7054* C 1 s( 35.55%)p 1.81( 64.32%)d 0.00( 0.14%) 0.0000 0.5961 0.0110 -0.0017 0.0010 0.7038 -0.0220 -0.0082 0.0009 -0.3793 -0.0036 0.0056 -0.0028 -0.0588 -0.0003 0.0006 -0.0007 -0.0213 -0.0087 -0.0028 -0.0009 0.0045 -0.0010 0.0061 0.0063 -0.0269 0.0021 ( 50.25%) 0.7089* C 2 s( 39.85%)p 1.51( 60.10%)d 0.00( 0.05%) 0.0001 0.6313 0.0022 -0.0009 -0.0005 -0.6913 -0.0034 0.0063 0.0021 0.3496 -0.0034 -0.0060 0.0010 0.0281 -0.0027 -0.0011 0.0009 -0.0110 0.0096 -0.0017 0.0009 0.0004 0.0005 0.0104 -0.0024 -0.0114 -0.0041 2. (1.75059) BD ( 2) C 1 - C 2 ( 61.66%) 0.7853* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0013 0.0022 -0.0007 -0.0003 0.0101 0.0004 -0.0002 0.0002 -0.1367 -0.0041 0.0010 -0.0015 0.9900 0.0210 0.0180 0.0018 -0.0013 -0.0003 0.0078 0.0027 -0.0135 -0.0029 -0.0006 -0.0008 -0.0029 -0.0006 ( 38.34%) 0.6192* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0040 -0.0031 0.0010 -0.0001 -0.0096 0.0032 0.0018 -0.0000 -0.1058 -0.0037 -0.0006 -0.0002 0.9938 0.0055 0.0172 0.0059 0.0026 -0.0006 -0.0202 0.0006 0.0129 0.0016 0.0030 0.0014 0.0029 0.0007 3. (1.97931) BD ( 1) C 1 - C 16 ( 50.73%) 0.7123* C 1 s( 33.84%)p 1.95( 66.02%)d 0.00( 0.13%) -0.0000 0.5817 0.0023 -0.0017 0.0007 -0.7088 0.0158 0.0095 0.0014 -0.3939 -0.0088 0.0064 -0.0013 -0.0464 -0.0014 0.0008 -0.0006 0.0221 0.0073 0.0021 0.0007 0.0043 -0.0013 0.0046 0.0051 -0.0268 0.0033 ( 49.27%) 0.7019* C 16 s( 36.70%)p 1.72( 63.26%)d 0.00( 0.04%) 0.0001 0.6058 0.0080 -0.0002 0.0002 0.6975 0.0072 -0.0067 -0.0035 0.3805 0.0005 -0.0069 0.0002 0.0319 -0.0022 -0.0007 0.0007 0.0139 -0.0084 0.0016 -0.0009 0.0001 0.0003 0.0090 -0.0007 -0.0091 -0.0035 4. (1.97185) BD ( 1) C 1 - H 29 ( 60.56%) 0.7782* C 1 s( 30.47%)p 2.28( 69.48%)d 0.00( 0.04%) -0.0005 0.5519 -0.0103 0.0029 -0.0016 -0.0130 0.0015 -0.0002 -0.0000 0.8255 -0.0064 -0.0026 -0.0030 0.1149 -0.0032 0.0023 -0.0004 0.0011 -0.0002 0.0000 0.0001 0.0049 0.0027 -0.0123 -0.0117 -0.0108 -0.0029 ( 39.44%) 0.6280* H 29 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0016 0.0006 -0.0006 -0.0192 -0.0040 5. (1.97453) BD ( 1) C 2 - C 3 ( 49.47%) 0.7033* C 2 s( 34.86%)p 1.87( 65.10%)d 0.00( 0.04%) 0.0001 0.5904 0.0063 0.0012 0.0007 0.7215 0.0208 -0.0074 -0.0022 0.3574 0.0196 -0.0062 0.0009 0.0427 0.0028 -0.0011 0.0001 0.0129 -0.0061 0.0017 -0.0004 0.0001 -0.0003 0.0118 -0.0028 -0.0068 0.0018 ( 50.53%) 0.7109* C 3 s( 31.02%)p 2.22( 68.91%)d 0.00( 0.07%) 0.0000 0.5569 0.0053 0.0018 0.0003 -0.7460 -0.0153 0.0068 0.0018 -0.3603 -0.0025 0.0021 0.0006 -0.0496 0.0003 0.0002 0.0000 0.0125 0.0108 0.0033 0.0003 -0.0016 0.0019 0.0077 0.0089 -0.0173 -0.0029 6. (1.99239) BD ( 1) C 2 - O 14 ( 33.27%) 0.5768* C 2 s( 25.14%)p 2.97( 74.74%)d 0.00( 0.12%) -0.0001 0.5011 -0.0166 0.0002 -0.0002 0.0198 -0.0116 0.0014 -0.0039 -0.8576 0.0503 0.0111 0.0017 -0.0930 0.0082 0.0009 -0.0005 -0.0004 0.0057 0.0011 0.0014 0.0059 -0.0013 -0.0207 0.0162 -0.0204 -0.0013 ( 66.73%) 0.8169* O 14 s( 34.66%)p 1.88( 65.02%)d 0.01( 0.32%) -0.0000 0.5887 0.0040 -0.0062 0.0001 0.0068 -0.0025 -0.0008 0.0018 0.8019 -0.0130 0.0001 -0.0006 0.0836 -0.0009 -0.0000 -0.0002 -0.0151 -0.0006 -0.0016 0.0000 0.0105 0.0006 -0.0449 -0.0031 -0.0289 -0.0015 7. (1.97182) BD ( 1) C 3 - C 4 ( 51.48%) 0.7175* C 3 s( 34.24%)p 1.92( 65.69%)d 0.00( 0.07%) 0.0000 0.5852 -0.0007 0.0003 -0.0001 0.6519 0.0054 -0.0038 0.0009 -0.4633 0.0126 0.0018 -0.0006 0.1303 -0.0026 -0.0011 0.0010 -0.0061 -0.0146 0.0055 0.0029 -0.0047 -0.0017 0.0003 0.0046 -0.0185 -0.0019 ( 48.52%) 0.6966* C 4 s( 34.91%)p 1.86( 64.98%)d 0.00( 0.11%) 0.0001 0.5908 -0.0029 -0.0006 0.0019 -0.6655 0.0179 0.0108 -0.0005 0.4281 0.0152 -0.0094 0.0030 -0.1512 0.0000 0.0024 -0.0004 -0.0165 -0.0100 0.0076 0.0012 -0.0074 0.0001 0.0012 0.0047 -0.0239 0.0034 8. (1.62202) BD ( 2) C 3 - C 4 ( 52.98%) 0.7279* C 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 0.0035 0.0004 0.0000 -0.0001 -0.1185 -0.0015 -0.0020 -0.0000 0.1148 0.0013 0.0015 -0.0000 0.9861 0.0050 0.0150 0.0023 -0.0003 0.0020 0.0070 0.0075 -0.0013 -0.0033 0.0009 -0.0015 0.0025 0.0023 ( 47.02%) 0.6857* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0054 0.0005 0.0001 -0.0000 -0.1357 -0.0023 -0.0034 -0.0013 0.1285 -0.0003 0.0017 0.0005 0.9820 0.0064 0.0180 0.0033 -0.0035 -0.0007 -0.0054 -0.0035 0.0166 0.0033 -0.0011 -0.0001 -0.0046 -0.0017 9. (1.97214) BD ( 1) C 3 - C 8 ( 51.47%) 0.7174* C 3 s( 34.64%)p 1.89( 65.30%)d 0.00( 0.07%) -0.0000 0.5885 -0.0070 -0.0016 0.0001 0.0583 0.0134 -0.0002 -0.0002 0.8009 -0.0122 -0.0075 0.0010 -0.0883 0.0051 0.0012 -0.0010 -0.0007 0.0022 0.0030 -0.0018 -0.0049 -0.0023 -0.0052 -0.0152 -0.0185 -0.0022 ( 48.53%) 0.6967* C 8 s( 35.41%)p 1.82( 64.43%)d 0.00( 0.16%) 0.0001 0.5950 -0.0032 0.0020 -0.1124 0.0271 -0.0004 0.0019 -0.7879 0.0001 0.0123 -0.0019 0.1001 0.0050 -0.0018 0.0006 0.0011 0.0027 0.0054 -0.0027 -0.0102 -0.0008 -0.0147 -0.0134 -0.0324 0.0020 10. (1.97852) BD ( 1) C 4 - C 5 ( 50.19%) 0.7084* C 4 s( 36.06%)p 1.77( 63.84%)d 0.00( 0.10%) 0.0000 0.6002 -0.0195 -0.0001 -0.0004 0.7278 -0.0321 -0.0075 -0.0000 0.3219 0.0298 -0.0077 0.0011 0.0551 -0.0080 -0.0002 -0.0002 0.0165 0.0073 0.0044 -0.0008 -0.0020 0.0024 0.0055 0.0078 -0.0235 0.0032 ( 49.81%) 0.7058* C 5 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0001 0.5980 -0.0098 -0.0007 0.0008 -0.7107 -0.0010 -0.0133 -0.0020 -0.3628 0.0438 -0.0014 0.0009 -0.0485 -0.0057 -0.0016 -0.0003 0.0109 0.0087 0.0065 -0.0013 -0.0022 0.0028 0.0153 0.0052 -0.0248 0.0039 11. (1.97768) BD ( 1) C 4 - H 13 ( 61.46%) 0.7840* C 4 s( 28.90%)p 2.46( 71.06%)d 0.00( 0.04%) 0.0004 -0.5373 -0.0183 -0.0008 0.0012 0.0810 0.0024 -0.0027 -0.0019 0.8336 0.0109 0.0014 -0.0030 -0.0949 -0.0023 -0.0013 -0.0001 -0.0057 -0.0015 0.0010 0.0003 0.0038 0.0013 0.0138 0.0103 0.0091 0.0031 ( 38.54%) 0.6208* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0017 -0.0007 -0.0036 -0.0205 0.0016 12. (1.97934) BD ( 1) C 5 - C 6 ( 50.01%) 0.7072* C 5 s( 35.68%)p 1.80( 64.20%)d 0.00( 0.11%) 0.0000 0.5972 -0.0144 -0.0009 -0.0004 0.1058 -0.0416 -0.0038 -0.0015 0.7882 -0.0158 0.0125 0.0005 -0.0863 -0.0036 -0.0021 -0.0003 -0.0020 0.0037 0.0037 -0.0028 -0.0081 0.0002 -0.0179 -0.0096 -0.0240 0.0039 ( 49.99%) 0.7071* C 6 s( 35.74%)p 1.79( 64.15%)d 0.00( 0.11%) 0.0000 0.5977 -0.0112 -0.0015 0.0000 -0.0496 -0.0385 0.0063 -0.0023 -0.7921 0.0221 0.0111 -0.0008 0.0969 -0.0079 -0.0007 -0.0002 0.0083 0.0002 0.0027 -0.0025 -0.0067 -0.0003 -0.0160 -0.0105 -0.0250 0.0044 13. (1.64594) BD ( 2) C 5 - C 6 ( 50.67%) 0.7119* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0003 0.0003 0.0003 0.0001 -0.1313 -0.0021 0.0021 -0.0003 0.1254 0.0020 -0.0017 0.0001 0.9830 0.0157 -0.0151 0.0020 -0.0030 -0.0007 -0.0093 -0.0000 0.0123 0.0058 -0.0004 -0.0006 -0.0050 -0.0014 ( 49.33%) 0.7023* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0005 0.0002 0.0000 0.0000 -0.1297 -0.0023 -0.0020 -0.0003 0.1280 0.0025 0.0021 0.0003 0.9828 0.0173 0.0154 0.0017 0.0000 0.0006 -0.0116 -0.0011 -0.0118 -0.0058 0.0030 0.0009 -0.0001 0.0011 14. (1.97920) BD ( 1) C 5 - H 12 ( 60.52%) 0.7779* C 5 s( 28.42%)p 2.52( 71.53%)d 0.00( 0.04%) -0.0004 0.5328 0.0200 0.0013 -0.0005 0.6810 0.0129 -0.0021 -0.0017 -0.4777 -0.0090 0.0015 0.0013 0.1521 0.0030 -0.0005 -0.0004 -0.0143 -0.0096 0.0041 0.0026 -0.0029 -0.0017 0.0051 0.0035 -0.0065 -0.0035 ( 39.48%) 0.6283* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 0.0009 -0.0165 0.0119 -0.0037 15. (1.97898) BD ( 1) C 6 - C 7 ( 49.89%) 0.7063* C 6 s( 35.62%)p 1.80( 64.27%)d 0.00( 0.11%) 0.0000 0.5967 -0.0110 0.0003 0.0000 -0.6301 -0.0077 0.0116 -0.0016 0.4719 -0.0438 -0.0026 -0.0007 -0.1444 0.0048 0.0020 -0.0001 -0.0132 -0.0106 0.0091 0.0006 -0.0061 -0.0001 0.0106 0.0020 -0.0239 0.0045 ( 50.11%) 0.7079* C 7 s( 35.71%)p 1.80( 64.18%)d 0.00( 0.11%) 0.0000 0.5975 -0.0094 0.0005 0.0012 0.6621 -0.0362 0.0064 -0.0003 -0.4235 -0.0241 -0.0106 -0.0022 0.1484 -0.0014 0.0023 0.0003 -0.0168 -0.0089 0.0082 0.0008 -0.0081 0.0007 0.0014 0.0050 -0.0241 0.0051 16. (1.97973) BD ( 1) C 6 - H 11 ( 60.43%) 0.7774* C 6 s( 28.52%)p 2.51( 71.44%)d 0.00( 0.05%) -0.0004 0.5337 0.0186 0.0013 -0.0000 0.7622 0.0153 0.0024 -0.0016 0.3608 0.0075 0.0004 -0.0003 0.0539 0.0010 0.0003 -0.0002 0.0137 0.0075 0.0010 0.0009 0.0017 0.0009 0.0108 0.0065 -0.0066 -0.0044 ( 39.57%) 0.6290* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0009 -0.0184 -0.0086 -0.0013 17. (1.97738) BD ( 1) C 7 - C 8 ( 49.96%) 0.7068* C 7 s( 35.88%)p 1.78( 64.01%)d 0.00( 0.10%) 0.0001 0.5987 -0.0206 -0.0011 -0.0003 -0.7308 0.0384 -0.0093 -0.0018 -0.3174 -0.0248 -0.0090 -0.0010 -0.0542 0.0087 0.0001 -0.0002 0.0150 0.0082 0.0043 -0.0010 -0.0029 0.0032 0.0053 0.0085 -0.0239 0.0040 ( 50.04%) 0.7074* C 8 s( 35.86%)p 1.78( 63.94%)d 0.01( 0.21%) 0.0001 0.5988 0.0008 0.0018 0.7112 0.0071 -0.0111 0.0015 0.3585 -0.0501 0.0002 -0.0013 0.0474 0.0073 -0.0013 0.0005 0.0118 0.0096 0.0092 -0.0012 -0.0062 0.0038 0.0118 0.0088 -0.0382 0.0046 18. (1.66899) BD ( 2) C 7 - C 8 ( 50.80%) 0.7127* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0007 0.0001 -0.0006 -0.0001 -0.1322 -0.0027 0.0023 -0.0000 0.1382 0.0032 -0.0023 -0.0000 0.9810 0.0210 -0.0173 0.0023 0.0004 -0.0001 -0.0076 -0.0047 -0.0134 -0.0037 0.0030 0.0011 0.0020 -0.0007 ( 49.20%) 0.7015* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0009 0.0008 -0.0001 -0.1366 -0.0026 -0.0009 -0.0002 0.1432 0.0025 0.0036 0.0005 0.9798 0.0103 0.0199 0.0016 0.0026 0.0010 0.0123 0.0093 -0.0037 0.0022 0.0003 -0.0019 0.0038 0.0018 19. (1.97962) BD ( 1) C 7 - H 10 ( 60.48%) 0.7777* C 7 s( 28.33%)p 2.53( 71.63%)d 0.00( 0.04%) -0.0004 0.5316 0.0256 0.0006 -0.0007 0.0795 -0.0003 -0.0024 0.0005 0.8356 0.0160 -0.0015 -0.0029 -0.1074 -0.0023 -0.0002 0.0005 0.0034 0.0010 0.0001 -0.0012 -0.0040 -0.0018 -0.0136 -0.0106 -0.0100 -0.0016 ( 39.52%) 0.6286* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0009 -0.0008 -0.0206 0.0028 20. (1.97837) BD ( 1) C 8 - H 9 ( 60.32%) 0.7767* C 8 s( 28.33%)p 2.53( 71.62%)d 0.00( 0.06%) 0.0003 -0.5322 -0.0021 0.0030 0.6787 0.0097 -0.0015 -0.0026 -0.4780 0.0012 0.0009 0.0009 0.1640 -0.0002 0.0009 -0.0003 0.0090 0.0127 -0.0056 -0.0030 0.0042 0.0019 -0.0070 -0.0036 0.0136 0.0014 ( 39.68%) 0.6299* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 -0.0005 -0.0159 0.0114 -0.0045 21. (1.98333) BD ( 1) O 14 - H 15 ( 79.24%) 0.8902* O 14 s( 24.52%)p 3.06( 75.08%)d 0.02( 0.40%) 0.0002 -0.4952 -0.0011 0.0021 0.0003 0.7908 -0.0030 -0.0133 -0.0015 0.3529 -0.0214 0.0042 -0.0000 0.0153 -0.0025 -0.0003 0.0003 -0.0004 -0.0018 0.0027 -0.0003 -0.0001 0.0004 -0.0548 0.0002 0.0308 -0.0017 ( 20.76%) 0.4556* H 15 s( 99.91%)p 0.00( 0.09%) -0.9992 -0.0247 0.0013 -0.0300 0.0017 0.0004 22. (1.99280) BD ( 1) C 16 - O 17 ( 34.65%) 0.5887* C 16 s( 28.52%)p 2.50( 71.36%)d 0.00( 0.11%) 0.0000 -0.5333 0.0291 0.0007 0.0014 0.0015 -0.0041 -0.0012 -0.0018 0.8412 -0.0581 -0.0106 -0.0001 0.0497 -0.0081 -0.0017 0.0001 0.0005 0.0019 0.0009 0.0007 -0.0046 0.0001 0.0213 -0.0146 0.0207 0.0036 ( 65.35%) 0.8084* O 17 s( 39.72%)p 1.51( 59.90%)d 0.01( 0.38%) -0.0000 -0.6302 0.0001 0.0080 0.0002 0.0040 -0.0025 -0.0017 0.0005 -0.7668 0.0166 -0.0034 0.0012 -0.1032 0.0016 -0.0006 0.0003 -0.0034 0.0001 -0.0004 0.0001 -0.0119 -0.0007 0.0521 0.0037 0.0307 0.0019 23. (1.97136) BD ( 2) C 16 - O 17 ( 27.04%) 0.5200* C 16 s( 0.03%)p99.99( 99.85%)d 4.71( 0.13%) 0.0000 -0.0161 0.0032 0.0000 0.0009 0.0063 -0.0012 0.0030 -0.0002 -0.0695 -0.0065 -0.0037 -0.0009 0.9962 0.0178 0.0243 0.0137 0.0007 0.0003 0.0026 0.0059 -0.0338 0.0070 -0.0020 0.0009 -0.0054 0.0010 ( 72.96%) 0.8542* O 17 s( 0.03%)p99.99( 99.68%)d 9.41( 0.29%) -0.0000 -0.0175 0.0007 0.0006 -0.0000 0.0009 0.0006 0.0010 -0.0002 -0.1190 0.0009 -0.0008 0.0001 0.9911 -0.0115 0.0130 -0.0016 -0.0005 -0.0001 0.0091 -0.0008 0.0517 0.0008 0.0068 0.0001 0.0100 0.0001 24. (1.97633) BD ( 1) C 16 - C 18 ( 48.78%) 0.6985* C 16 s( 34.62%)p 1.89( 65.34%)d 0.00( 0.04%) 0.0001 0.5883 0.0100 0.0009 0.0006 -0.7157 -0.0167 0.0067 0.0026 0.3726 0.0185 -0.0063 0.0012 0.0401 0.0027 -0.0012 0.0000 -0.0152 0.0048 -0.0018 0.0004 0.0003 -0.0003 0.0098 -0.0025 -0.0064 0.0012 ( 51.22%) 0.7157* C 18 s( 30.81%)p 2.24( 69.12%)d 0.00( 0.07%) -0.0000 0.5551 0.0064 0.0000 0.0006 0.7403 0.0173 -0.0078 -0.0026 -0.3748 -0.0051 0.0022 0.0009 -0.0466 0.0000 0.0003 0.0000 -0.0138 -0.0103 -0.0029 -0.0003 -0.0006 0.0016 0.0101 0.0076 -0.0149 -0.0024 25. (1.97420) BD ( 1) C 18 - C 19 ( 50.95%) 0.7138* C 18 s( 34.91%)p 1.86( 65.03%)d 0.00( 0.06%) -0.0000 0.5908 -0.0071 0.0003 -0.0003 -0.0398 -0.0149 -0.0001 -0.0001 0.8031 -0.0089 -0.0056 0.0004 -0.0585 0.0038 0.0008 -0.0005 -0.0002 -0.0017 -0.0020 0.0013 -0.0037 -0.0016 -0.0086 -0.0152 -0.0177 -0.0023 ( 49.05%) 0.7003* C 19 s( 35.55%)p 1.81( 64.35%)d 0.00( 0.10%) 0.0000 0.5962 -0.0033 0.0001 0.0018 0.1018 -0.0241 0.0004 -0.0017 -0.7910 0.0055 0.0138 -0.0022 0.0812 0.0032 -0.0015 0.0005 0.0013 -0.0031 -0.0029 0.0021 -0.0061 -0.0001 -0.0165 -0.0107 -0.0240 0.0032 26. (1.63584) BD ( 2) C 18 - C 19 ( 52.02%) 0.7213* C 18 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.01%) 0.0000 -0.0044 0.0022 0.0005 0.0004 0.1066 -0.0002 0.0004 0.0004 0.0808 0.0005 0.0017 -0.0002 0.9908 -0.0001 0.0133 0.0032 0.0020 0.0001 -0.0024 -0.0029 0.0073 0.0082 -0.0005 -0.0019 0.0003 -0.0014 ( 47.98%) 0.6927* C 19 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 -0.0036 0.0017 -0.0004 0.0001 0.1123 0.0009 0.0004 -0.0001 0.1131 0.0019 0.0022 0.0011 0.9868 0.0112 0.0183 0.0030 -0.0022 -0.0009 -0.0060 -0.0016 -0.0142 -0.0048 0.0017 -0.0000 0.0038 0.0011 27. (1.97223) BD ( 1) C 18 - C 23 ( 51.28%) 0.7161* C 18 s( 34.19%)p 1.92( 65.74%)d 0.00( 0.06%) -0.0000 0.5847 -0.0043 -0.0000 -0.0001 -0.6617 -0.0013 0.0044 -0.0006 -0.4549 0.0166 0.0019 -0.0005 0.1109 -0.0028 -0.0009 0.0007 0.0069 0.0144 -0.0045 -0.0023 -0.0032 -0.0014 0.0024 0.0052 -0.0179 -0.0018 ( 48.72%) 0.6980* C 23 s( 34.92%)p 1.86( 64.97%)d 0.00( 0.11%) 0.0001 0.5909 -0.0037 -0.0007 0.0018 0.6732 -0.0180 -0.0106 0.0005 0.4269 0.0161 -0.0091 0.0030 -0.1160 0.0000 0.0019 -0.0004 0.0173 0.0097 -0.0063 -0.0010 -0.0058 0.0000 0.0012 0.0052 -0.0248 0.0034 28. (1.97835) BD ( 1) C 19 - C 20 ( 50.32%) 0.7093* C 19 s( 36.07%)p 1.77( 63.83%)d 0.00( 0.10%) 0.0000 0.6003 -0.0174 -0.0004 -0.0002 -0.7076 -0.0015 0.0105 -0.0011 0.3660 -0.0426 0.0000 -0.0009 0.0409 0.0041 -0.0010 0.0004 -0.0089 -0.0094 -0.0050 0.0009 -0.0019 0.0023 0.0135 0.0059 -0.0239 0.0037 ( 49.68%) 0.7049* C 20 s( 35.72%)p 1.80( 64.16%)d 0.00( 0.12%) 0.0001 0.5976 -0.0111 -0.0001 0.0006 0.7284 -0.0339 0.0089 0.0006 -0.3264 -0.0289 -0.0095 -0.0021 -0.0481 0.0068 0.0001 0.0001 -0.0177 -0.0068 -0.0038 0.0007 -0.0019 0.0023 0.0067 0.0078 -0.0257 0.0044 29. (1.97790) BD ( 1) C 19 - H 28 ( 60.26%) 0.7763* C 19 s( 28.24%)p 2.54( 71.71%)d 0.00( 0.04%) -0.0004 0.5312 0.0168 -0.0000 -0.0015 0.6885 0.0113 -0.0026 -0.0025 0.4752 0.0018 0.0021 -0.0010 -0.1309 -0.0006 -0.0013 0.0003 0.0125 0.0103 -0.0041 -0.0022 -0.0025 -0.0016 0.0078 0.0023 -0.0090 -0.0028 ( 39.74%) 0.6304* H 28 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0011 0.0007 -0.0166 -0.0120 0.0036 30. (1.97908) BD ( 1) C 20 - C 21 ( 50.10%) 0.7078* C 20 s( 35.73%)p 1.80( 64.16%)d 0.00( 0.11%) 0.0001 0.5976 -0.0129 -0.0005 -0.0004 -0.6703 0.0387 -0.0068 0.0008 -0.4196 -0.0226 -0.0107 -0.0016 0.1189 -0.0019 0.0019 0.0001 0.0173 0.0089 -0.0066 -0.0007 -0.0063 0.0004 0.0011 0.0054 -0.0242 0.0043 ( 49.90%) 0.7064* C 21 s( 35.71%)p 1.80( 64.18%)d 0.00( 0.11%) 0.0000 0.5974 -0.0118 -0.0003 0.0003 0.6385 0.0073 -0.0122 0.0014 0.4673 -0.0440 -0.0026 -0.0009 -0.1165 0.0036 0.0017 -0.0000 0.0141 0.0101 -0.0076 -0.0002 -0.0049 -0.0001 0.0107 0.0021 -0.0246 0.0051 31. (1.64917) BD ( 2) C 20 - C 21 ( 51.09%) 0.7147* C 20 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0003 0.0004 -0.0007 -0.0001 0.1112 0.0019 -0.0016 0.0001 0.1019 0.0015 -0.0017 0.0001 0.9881 0.0169 -0.0154 0.0020 -0.0021 -0.0008 -0.0032 -0.0044 -0.0146 -0.0043 0.0014 -0.0001 0.0034 0.0015 ( 48.91%) 0.6994* C 21 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0005 0.0002 0.0000 -0.0000 0.1094 0.0020 0.0018 0.0003 0.0976 0.0019 0.0018 0.0003 0.9888 0.0170 0.0154 0.0023 0.0014 0.0009 0.0161 0.0050 -0.0015 0.0030 0.0020 0.0003 -0.0028 -0.0016 32. (1.97933) BD ( 1) C 20 - H 27 ( 60.43%) 0.7774* C 20 s( 28.42%)p 2.52( 71.53%)d 0.00( 0.04%) -0.0004 0.5328 0.0198 0.0003 -0.0002 -0.0653 -0.0005 0.0004 -0.0003 0.8394 0.0164 -0.0017 -0.0020 -0.0791 -0.0016 0.0001 0.0003 -0.0017 -0.0017 0.0007 0.0004 -0.0028 -0.0016 -0.0162 -0.0098 -0.0065 -0.0042 ( 39.57%) 0.6291* H 27 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0006 0.0009 0.0012 -0.0203 0.0020 33. (1.97932) BD ( 1) C 21 - C 22 ( 50.03%) 0.7073* C 21 s( 35.73%)p 1.80( 64.15%)d 0.00( 0.11%) 0.0000 0.5977 -0.0114 -0.0008 0.0003 0.0366 0.0392 -0.0056 0.0016 -0.7952 0.0214 0.0113 -0.0005 0.0748 -0.0064 -0.0005 -0.0001 -0.0076 0.0002 -0.0023 0.0021 -0.0051 -0.0001 -0.0164 -0.0101 -0.0251 0.0050 ( 49.97%) 0.7069* C 22 s( 35.58%)p 1.81( 64.31%)d 0.00( 0.11%) 0.0000 0.5963 -0.0138 0.0001 -0.0005 -0.0933 0.0416 0.0039 0.0015 0.7925 -0.0167 0.0121 -0.0001 -0.0645 -0.0031 -0.0016 -0.0002 0.0025 -0.0036 -0.0031 0.0023 -0.0062 0.0002 -0.0182 -0.0095 -0.0245 0.0042 34. (1.97980) BD ( 1) C 21 - H 26 ( 60.40%) 0.7772* C 21 s( 28.43%)p 2.52( 71.52%)d 0.00( 0.05%) 0.0004 -0.5329 -0.0192 -0.0010 0.0006 0.7591 0.0148 0.0020 -0.0015 -0.3693 -0.0074 -0.0010 0.0007 -0.0479 -0.0009 -0.0001 0.0001 0.0134 0.0078 0.0011 0.0008 -0.0013 -0.0007 -0.0102 -0.0062 0.0068 0.0044 ( 39.60%) 0.6293* H 26 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0009 -0.0186 0.0091 0.0012 35. (1.97880) BD ( 1) C 22 - C 23 ( 49.89%) 0.7063* C 22 s( 35.85%)p 1.79( 64.04%)d 0.00( 0.11%) 0.0001 0.5987 -0.0095 -0.0007 0.0006 0.7063 0.0015 0.0135 0.0017 -0.3707 0.0437 -0.0011 0.0009 -0.0440 -0.0044 -0.0014 -0.0002 -0.0110 -0.0088 -0.0055 0.0011 -0.0015 0.0022 0.0152 0.0048 -0.0248 0.0042 ( 50.11%) 0.7079* C 23 s( 36.06%)p 1.77( 63.84%)d 0.00( 0.10%) 0.0000 0.6001 -0.0203 0.0001 -0.0000 -0.7257 0.0320 0.0072 -0.0001 0.3271 0.0304 -0.0080 0.0011 0.0520 -0.0063 -0.0002 -0.0001 -0.0168 -0.0075 -0.0038 0.0005 -0.0011 0.0019 0.0055 0.0076 -0.0237 0.0032 36. (1.64966) BD ( 2) C 22 - C 23 ( 51.84%) 0.7200* C 22 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0004 0.0006 0.0003 0.0002 0.1111 0.0027 -0.0020 0.0003 0.0938 0.0018 -0.0012 0.0003 0.9889 0.0190 -0.0172 0.0032 0.0021 0.0001 0.0158 0.0048 0.0039 -0.0017 0.0017 0.0004 -0.0037 -0.0008 ( 48.16%) 0.6940* C 23 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0007 0.0013 -0.0001 -0.0000 0.1123 0.0021 0.0029 0.0005 0.0908 0.0005 0.0013 0.0002 0.9891 0.0104 0.0189 0.0022 0.0019 -0.0007 -0.0064 -0.0064 0.0168 0.0026 -0.0024 -0.0009 -0.0008 0.0005 37. (1.97941) BD ( 1) C 22 - H 25 ( 60.49%) 0.7777* C 22 s( 28.45%)p 2.51( 71.51%)d 0.00( 0.04%) 0.0004 -0.5330 -0.0194 -0.0003 0.0002 0.6909 0.0135 -0.0019 -0.0014 0.4716 0.0085 -0.0008 -0.0012 -0.1226 -0.0024 0.0003 0.0003 -0.0153 -0.0091 0.0034 0.0021 0.0023 0.0013 -0.0059 -0.0034 0.0063 0.0039 ( 39.51%) 0.6286* H 25 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 -0.0009 -0.0164 -0.0117 0.0030 38. (1.97735) BD ( 1) C 23 - H 24 ( 61.63%) 0.7851* C 23 s( 28.91%)p 2.46( 71.05%)d 0.00( 0.04%) 0.0004 -0.5373 -0.0188 -0.0005 0.0015 -0.0711 -0.0005 0.0028 0.0023 0.8370 0.0113 0.0011 -0.0030 -0.0683 -0.0023 -0.0010 -0.0002 0.0049 0.0015 -0.0008 -0.0002 0.0030 0.0008 0.0143 0.0099 0.0094 0.0031 ( 38.37%) 0.6194* H 24 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0020 -0.0006 0.0039 -0.0207 0.0008 39. (1.99894) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0004 -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 40. (1.99891) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0001 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 41. (1.99895) CR ( 1) C 3 s(100.00%) 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 42. (1.99907) 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 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 43. (1.99915) CR ( 1) C 5 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 44. (1.99915) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0003 0.0000 0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 45. (1.99917) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0004 0.0000 0.0000 -0.0000 -0.0000 -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. (1.99891) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 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 47. (1.99973) CR ( 1) O 14 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 48. (1.99912) CR ( 1) C 16 s(100.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 -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. (1.99974) CR ( 1) O 17 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 -0.0001 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. (1.99894) CR ( 1) C 18 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 51. (1.99907) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 52. (1.99915) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0004 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 53. (1.99915) CR ( 1) C 21 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0003 -0.0000 -0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 54. (1.99915) CR ( 1) C 22 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 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 55. (1.99907) CR ( 1) C 23 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 56. (1.97282) LP ( 1) O 14 s( 40.76%)p 1.45( 59.10%)d 0.00( 0.14%) -0.0002 0.6384 -0.0036 0.0055 0.0001 0.6079 0.0023 -0.0061 0.0029 -0.4663 -0.0029 -0.0044 -0.0012 -0.0626 -0.0014 -0.0016 0.0001 0.0320 -0.0011 0.0046 -0.0002 -0.0037 0.0001 -0.0043 0.0007 0.0168 -0.0002 57. (1.76166) LP ( 2) O 14 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0017 -0.0004 -0.0002 0.0000 -0.0255 0.0011 0.0007 -0.0003 0.1026 0.0023 0.0001 0.0001 -0.9931 -0.0148 -0.0103 0.0010 -0.0036 0.0001 0.0282 -0.0012 -0.0359 0.0003 -0.0035 0.0002 -0.0081 0.0001 58. (1.96903) LP ( 1) O 17 s( 53.49%)p 0.87( 46.41%)d 0.00( 0.10%) -0.0002 0.7314 0.0022 0.0056 0.0001 -0.3306 -0.0039 0.0005 -0.0006 -0.5927 0.0053 -0.0035 -0.0022 -0.0579 0.0002 -0.0010 -0.0001 -0.0206 0.0011 -0.0023 0.0001 -0.0045 -0.0000 0.0191 0.0004 0.0142 0.0003 59. (1.84813) LP ( 2) O 17 s( 6.73%)p13.82( 93.05%)d 0.03( 0.21%) 0.0003 0.2594 -0.0057 -0.0030 0.0000 0.9423 0.0144 -0.0152 0.0000 -0.2044 0.0030 0.0038 -0.0016 -0.0209 0.0006 0.0016 -0.0003 0.0382 -0.0016 0.0039 -0.0002 -0.0009 -0.0002 0.0238 -0.0023 -0.0080 0.0021 60. (0.00428) RY*( 1) C 1 s( 1.38%)p63.27( 87.34%)d 8.17( 11.28%) -0.0000 0.0163 0.1096 -0.0224 -0.0320 -0.0036 -0.0148 0.0114 0.0200 -0.0026 0.9195 -0.1320 -0.0523 0.0019 0.0791 -0.0250 -0.0115 0.0409 -0.0241 0.0052 -0.0005 -0.0482 0.0474 0.1391 -0.2448 0.1405 -0.0834 61. (0.00209) RY*( 2) C 1 s( 1.19%)p82.49( 97.97%)d 0.71( 0.84%) -0.0000 0.0025 0.1081 0.0118 0.0061 0.0225 0.9779 -0.1499 -0.0007 -0.0021 -0.0007 -0.0006 -0.0025 -0.0011 -0.0186 0.0025 -0.0026 -0.0132 -0.0757 0.0416 -0.0182 0.0020 0.0020 0.0066 -0.0180 -0.0051 -0.0080 62. (0.00164) RY*( 3) C 1 s( 1.08%)p69.38( 74.88%)d22.27( 24.04%) 0.0000 -0.0001 0.0916 -0.0364 -0.0329 -0.0015 0.0025 -0.0023 0.0011 0.0049 -0.0966 0.0193 -0.0315 -0.0136 0.8570 0.0504 0.0315 -0.0160 -0.0001 0.0360 0.0088 0.4439 -0.1473 0.1070 -0.0630 0.0662 -0.0118 63. (0.00060) RY*( 4) C 1 s( 69.92%)p 0.17( 11.95%)d 0.26( 18.12%) 0.0000 -0.0074 0.8184 0.1703 -0.0199 -0.0060 -0.0998 0.0059 0.0745 0.0166 -0.1371 0.1958 -0.0236 0.0013 -0.1643 0.1192 -0.0693 0.0509 -0.0194 -0.0121 0.0117 -0.0001 -0.0304 0.3984 -0.1214 -0.0500 0.0333 64. (0.00033) RY*( 5) C 1 s( 4.38%)p 7.93( 34.78%)d13.87( 60.83%) -0.0000 0.0015 0.2052 -0.0403 -0.0116 0.0070 -0.0622 -0.1866 0.5102 -0.0016 0.0157 0.1091 -0.0933 -0.0035 0.1190 -0.1111 0.0380 0.4759 -0.2812 0.1243 0.0376 -0.1157 0.0909 -0.4882 0.1341 0.0763 -0.0465 65. (0.00028) RY*( 6) C 1 s( 15.73%)p 0.75( 11.87%)d 4.60( 72.39%) 0.0000 0.0049 0.3961 0.0156 -0.0134 -0.0100 0.0008 0.0944 -0.2996 -0.0049 0.0538 0.0870 -0.0189 -0.0028 0.0895 -0.0176 0.0272 -0.3821 0.2935 -0.1672 -0.0324 -0.0749 0.0942 -0.6511 0.0140 0.1093 -0.1104 66. (0.00025) RY*( 7) C 1 s( 1.33%)p32.44( 43.08%)d41.86( 55.59%) 0.0000 0.0055 -0.0364 0.1092 0.0024 -0.0036 -0.0062 -0.0868 -0.0722 0.0019 -0.1314 0.1282 0.0778 -0.0052 0.3317 -0.4684 0.2209 -0.0690 -0.0312 -0.0817 -0.0038 -0.5743 0.3541 0.2259 -0.1837 0.0122 0.0577 67. (0.00021) RY*( 8) C 1 s( 7.48%)p 3.56( 26.67%)d 8.80( 65.85%) -0.0000 0.0232 -0.1913 0.1940 0.0043 -0.0010 -0.0124 -0.1514 -0.0108 -0.0124 -0.0776 0.4394 0.1165 -0.0006 -0.1058 0.1345 -0.0363 -0.0268 -0.0045 0.0934 0.0949 0.0522 -0.0210 0.0495 -0.1803 0.6850 -0.3643 68. (0.00014) RY*( 9) C 1 s( 0.39%)p38.50( 14.99%)d99.99( 84.62%) -0.0000 -0.0006 0.0600 0.0152 0.0080 0.0077 0.0058 0.2267 -0.0841 0.0013 0.0142 0.0455 0.0188 -0.0001 -0.0588 -0.2736 0.1020 -0.0155 0.2119 0.8913 -0.0078 0.0662 -0.0064 -0.0235 -0.0011 -0.0281 0.0278 69. (0.00012) RY*(10) C 1 s( 0.05%)p99.99( 14.19%)d99.99( 85.77%) 0.0000 -0.0055 0.0022 -0.0105 0.0186 -0.0098 -0.0448 -0.3189 -0.0855 0.0018 0.0255 -0.0401 -0.0978 -0.0074 0.0275 0.1286 -0.0399 -0.1732 -0.0462 0.1354 0.8787 -0.0581 0.0364 -0.0307 -0.0180 -0.1604 0.0578 70. (0.00011) RY*(11) C 1 s( 1.36%)p35.72( 48.45%)d37.01( 50.20%) 0.0000 -0.0028 -0.0513 0.0272 0.1009 -0.0214 -0.0111 -0.0761 0.6607 0.0050 0.0820 0.1302 -0.0880 0.0029 -0.0192 -0.0975 0.0167 -0.6731 0.0580 0.0156 -0.0883 0.0434 -0.0427 0.0841 0.1527 -0.0584 -0.0014 71. (0.00007) RY*(12) C 1 s( 4.68%)p 4.72( 22.12%)d15.63( 73.20%) 72. (0.00007) RY*(13) C 1 s( 2.29%)p36.65( 83.83%)d 6.07( 13.89%) 73. (0.00005) RY*(14) C 1 s( 4.22%)p12.58( 53.02%)d10.14( 42.76%) 74. (0.00004) RY*(15) C 1 s( 1.88%)p 6.74( 12.70%)d45.36( 85.42%) 75. (0.00002) RY*(16) C 1 s( 60.81%)p 0.18( 10.97%)d 0.46( 28.22%) 76. (0.00002) RY*(17) C 1 s( 3.70%)p20.90( 77.36%)d 5.12( 18.94%) 77. (0.00000) RY*(18) C 1 s( 0.68%)p 2.17( 1.48%)d99.99( 97.85%) 78. (0.00000) RY*(19) C 1 s( 0.59%)p99.99( 94.80%)d 7.83( 4.61%) 79. (0.00000) RY*(20) C 1 s( 94.31%)p 0.03( 2.44%)d 0.03( 3.25%) 80. (0.00001) RY*(21) C 1 s( 11.20%)p 6.53( 73.14%)d 1.40( 15.67%) 81. (0.00000) RY*(22) C 1 s( 11.49%)p 0.19( 2.17%)d 7.51( 86.33%) 82. (0.01016) RY*( 1) C 2 s( 2.11%)p45.65( 96.15%)d 0.83( 1.75%) -0.0000 0.0323 0.1403 0.0180 -0.0033 0.0099 0.3434 -0.0102 -0.0060 -0.0408 -0.9164 -0.0195 0.0351 -0.0085 -0.0088 -0.0111 0.0069 -0.0457 -0.0250 -0.0244 -0.0036 -0.0103 -0.0144 -0.0782 0.0079 0.0484 0.0729 83. (0.00357) RY*( 2) C 2 s( 1.05%)p84.30( 88.23%)d10.25( 10.72%) -0.0000 0.0151 0.1004 0.0008 0.0127 0.0251 -0.8777 0.1178 -0.0557 0.0062 -0.2885 0.0356 -0.0350 0.0036 -0.0901 0.0153 -0.0142 -0.1917 0.1199 0.0085 0.0349 -0.0079 -0.0382 -0.0720 0.1738 0.0684 0.1149 84. (0.00163) RY*( 3) C 2 s( 1.42%)p18.58( 26.38%)d50.83( 72.20%) 0.0000 0.0042 -0.0781 0.0899 -0.0018 0.0036 0.0608 0.1912 -0.0074 -0.0061 0.0522 -0.1262 0.0898 -0.0071 -0.3666 -0.2346 -0.0853 -0.1514 0.0509 -0.1744 0.1542 0.6551 -0.1256 0.0355 -0.2680 0.3090 0.1698 85. (0.00145) RY*( 4) C 2 s( 2.41%)p 7.86( 18.93%)d32.66( 78.66%) 0.0000 0.0041 0.1300 0.0822 0.0201 0.0042 0.0459 0.1390 0.0179 -0.0117 0.1133 -0.3588 0.1001 0.0048 0.0592 0.0698 0.0857 -0.4362 0.0629 0.0119 -0.1045 -0.4800 0.0337 -0.1238 -0.4602 0.1838 0.2980 86. (0.00092) RY*( 5) C 2 s( 16.14%)p 1.90( 30.75%)d 3.29( 53.11%) 0.0000 0.0028 0.4006 -0.0274 -0.0145 -0.0069 0.0022 -0.1961 0.1440 -0.0075 0.0625 -0.0169 0.0667 0.0124 -0.4416 0.2027 -0.0568 0.0687 -0.1994 0.6655 0.0495 0.0970 0.1145 -0.1179 -0.0527 0.0130 0.0442 87. (0.00070) RY*( 6) C 2 s( 19.25%)p 1.21( 23.20%)d 2.99( 57.55%) -0.0000 0.0064 0.4379 -0.0263 0.0049 -0.0088 -0.1797 -0.2659 0.3140 -0.0077 0.0253 0.0573 0.0560 -0.0073 0.0792 -0.1261 0.0318 0.2904 -0.3845 -0.4867 -0.1709 0.0201 -0.0650 -0.0866 -0.2441 0.0503 0.0553 88. (0.00048) RY*( 7) C 2 s( 16.91%)p 1.24( 20.98%)d 3.67( 62.11%) 0.0000 -0.0057 0.4050 -0.0455 -0.0541 0.0016 0.0456 0.0586 -0.2627 -0.0096 0.0343 -0.1103 0.0445 0.0001 -0.3446 -0.0139 0.0301 0.3219 0.6216 -0.1990 -0.0322 -0.1459 -0.0611 0.0614 -0.0837 -0.1476 -0.1814 89. (0.00044) RY*( 8) C 2 s( 34.87%)p 0.41( 14.23%)d 1.46( 50.90%) 0.0000 -0.0108 0.5900 -0.0002 -0.0218 0.0014 0.1593 0.1172 -0.1086 0.0003 0.1529 -0.0791 -0.1045 -0.0013 0.2039 -0.0802 -0.0530 -0.5022 -0.1052 -0.1026 0.0823 0.1828 -0.0052 0.0956 0.3902 -0.1525 -0.1017 90. (0.00029) RY*( 9) C 2 s( 6.89%)p 5.74( 39.51%)d 7.79( 53.61%) -0.0000 0.0030 0.1951 -0.1102 0.1365 -0.0063 0.1266 0.0115 -0.0260 0.0140 0.1139 0.4995 -0.1549 0.0016 0.3006 -0.0108 0.0331 0.1052 0.3493 0.1164 0.0200 0.0808 -0.0431 -0.3072 0.0455 0.3537 0.3989 91. (0.00026) RY*(10) C 2 s( 2.40%)p 7.62( 18.29%)d33.05( 79.31%) 0.0000 0.0028 0.0586 0.0208 0.1418 -0.0086 0.0659 0.2138 -0.0269 -0.0115 0.0512 -0.0264 0.3147 -0.0028 -0.1218 0.0886 -0.0828 0.2409 -0.1944 -0.0489 0.1197 -0.2668 -0.2087 0.4657 0.3787 0.2713 0.3632 92. (0.00012) RY*(11) C 2 s( 2.02%)p25.57( 51.63%)d22.96( 46.35%) 0.0000 0.0014 0.1342 -0.0287 -0.0368 -0.0057 -0.1381 0.0836 -0.3248 -0.0132 -0.0668 -0.2870 0.0947 0.0009 0.4591 -0.2510 0.1220 0.3164 -0.0514 0.2789 0.0379 0.1931 0.3614 0.2600 -0.1934 0.0855 0.0367 93. (0.00007) RY*(12) C 2 s( 7.30%)p 5.23( 38.14%)d 7.47( 54.56%) 94. (0.00007) RY*(13) C 2 s( 25.70%)p 2.07( 53.22%)d 0.82( 21.08%) 95. (0.00006) RY*(14) C 2 s( 0.83%)p60.54( 49.99%)d59.57( 49.19%) 96. (0.00004) RY*(15) C 2 s( 9.67%)p 4.19( 40.52%)d 5.15( 49.80%) 97. (0.00003) RY*(16) C 2 s( 15.07%)p 3.63( 54.64%)d 2.01( 30.29%) 98. (0.00001) RY*(17) C 2 s( 16.56%)p 2.20( 36.41%)d 2.84( 47.03%) 99. (0.00000) RY*(18) C 2 s( 0.57%)p62.60( 35.77%)d99.99( 63.66%) 100. (0.00001) RY*(19) C 2 s( 42.63%)p 1.15( 49.06%)d 0.19( 8.31%) 101. (0.00001) RY*(20) C 2 s( 75.35%)p 0.25( 18.67%)d 0.08( 5.98%) 102. (0.00000) RY*(21) C 2 s( 0.54%)p 4.15( 2.23%)d99.99( 97.24%) 103. (0.00000) RY*(22) C 2 s( 0.48%)p99.99( 93.19%)d13.06( 6.32%) 104. (0.00764) RY*( 1) C 3 s( 5.12%)p17.33( 88.77%)d 1.19( 6.11%) 0.0000 0.0012 0.2260 -0.0085 0.0091 -0.0183 0.7150 -0.0046 0.0324 -0.0016 0.6078 -0.0198 0.0166 -0.0025 0.0701 0.0098 -0.0021 0.0138 -0.1404 -0.0243 0.0081 0.0182 -0.0339 0.0710 -0.1641 0.0808 -0.0227 105. (0.00525) RY*( 2) C 3 s( 0.50%)p99.99( 92.39%)d14.18( 7.11%) -0.0000 -0.0048 0.0682 0.0124 -0.0134 -0.0035 0.6088 -0.0020 0.0136 -0.0165 -0.7378 0.0170 0.0740 0.0045 -0.0498 -0.0111 0.0051 0.1585 -0.1522 -0.0022 -0.0040 0.0395 -0.0288 -0.0937 0.0705 -0.0785 0.0212 106. (0.00101) RY*( 3) C 3 s( 28.65%)p 0.45( 12.87%)d 2.04( 58.47%) 0.0000 0.0075 0.5313 0.0609 -0.0223 0.0008 -0.0005 0.1410 -0.1913 -0.0030 -0.1338 0.0384 0.1032 0.0000 0.1743 0.1017 -0.0391 -0.6270 0.2429 -0.2666 -0.0513 -0.0586 0.0485 -0.1820 0.0221 0.1095 -0.0871 107. (0.00080) RY*( 4) C 3 s( 0.14%)p99.99( 79.03%)d99.99( 20.83%) -0.0000 -0.0015 0.0234 -0.0234 0.0184 0.0051 -0.0918 -0.0775 0.0194 -0.0015 -0.0450 0.0879 -0.0034 -0.0047 0.8641 0.0817 0.1109 0.2748 -0.1414 -0.2651 0.1851 -0.0435 -0.0019 0.0546 0.0247 -0.0335 0.0409 108. (0.00074) RY*( 5) C 3 s( 3.42%)p 3.26( 11.15%)d25.00( 85.43%) 0.0000 0.0048 0.1647 -0.0773 0.0321 -0.0031 -0.0458 0.0096 0.0814 0.0082 0.1531 0.0271 -0.2366 0.0010 -0.0546 -0.1093 0.0869 0.1882 -0.1431 0.0361 0.0877 0.0440 0.0920 -0.7806 0.3978 0.1009 -0.0349 109. (0.00056) RY*( 6) C 3 s( 4.69%)p 3.03( 14.21%)d17.29( 81.10%) 0.0000 0.0056 0.2157 0.0071 0.0170 0.0059 -0.1455 0.0271 0.0865 0.0058 0.0061 0.0434 -0.0514 0.0076 -0.2970 0.1396 -0.0186 0.3126 -0.1789 -0.6888 -0.2975 0.2556 0.1114 0.1093 -0.0927 -0.0092 -0.1414 110. (0.00043) RY*( 7) C 3 s( 21.28%)p 0.28( 6.03%)d 3.42( 72.70%) 0.0000 0.0056 0.4603 -0.0247 -0.0150 0.0072 -0.1657 0.0092 0.0300 0.0042 -0.0470 -0.0455 0.0437 -0.0058 -0.1463 0.0626 -0.0141 0.2770 0.0072 0.0881 0.1811 -0.2193 -0.6794 0.0904 -0.0382 0.2486 0.1689 111. (0.00038) RY*( 8) C 3 s( 29.15%)p 0.36( 10.60%)d 2.07( 60.24%) -0.0000 -0.0073 0.5304 -0.1005 -0.0075 0.0046 -0.1931 0.1096 -0.0747 0.0057 -0.0485 -0.0668 0.0752 0.0012 0.0561 -0.1883 -0.0071 0.1185 -0.2459 0.4542 0.0358 0.2943 0.3628 0.1447 -0.1985 -0.2037 -0.0166 112. (0.00029) RY*( 9) C 3 s( 13.89%)p 2.44( 33.85%)d 3.76( 52.26%) 0.0000 0.0149 -0.1605 0.3353 0.0218 0.0061 -0.0133 0.2235 -0.0345 -0.0076 -0.0276 -0.3372 0.3896 0.0024 0.0843 -0.1164 0.0115 0.1879 0.1594 0.0075 0.0972 0.3193 0.0309 -0.1627 -0.1869 0.5016 -0.1910 113. (0.00025) RY*(10) C 3 s( 0.52%)p99.99( 62.65%)d70.34( 36.83%) 0.0000 0.0160 0.0341 0.0228 0.0574 0.0034 0.0127 -0.1153 0.1532 0.0121 -0.0185 0.7370 0.0893 -0.0010 -0.0389 -0.1835 -0.0521 -0.0295 0.0517 0.0748 0.1011 0.2084 0.1007 0.2351 0.2302 0.4316 -0.0283 114. (0.00009) RY*(11) C 3 s( 1.99%)p20.41( 40.56%)d28.91( 57.45%) 115. (0.00008) RY*(12) C 3 s( 0.93%)p39.51( 36.80%)d66.85( 62.27%) 116. (0.00007) RY*(13) C 3 s( 17.29%)p 2.02( 34.86%)d 2.77( 47.84%) 117. (0.00004) RY*(14) C 3 s( 11.39%)p 3.64( 41.50%)d 4.14( 47.11%) 118. (0.00002) RY*(15) C 3 s( 3.18%)p28.87( 91.70%)d 1.61( 5.12%) 119. (0.00002) RY*(16) C 3 s( 3.53%)p 5.48( 19.37%)d21.81( 77.10%) 120. (0.00000) RY*(17) C 3 s( 0.14%)p99.99( 98.88%)d 6.79( 0.97%) 121. (0.00000) RY*(18) C 3 s( 89.15%)p 0.06( 5.31%)d 0.06( 5.53%) 122. (0.00001) RY*(19) C 3 s( 63.31%)p 0.42( 26.59%)d 0.16( 10.11%) 123. (0.00000) RY*(20) C 3 s( 0.43%)p99.99( 77.91%)d49.99( 21.65%) 124. (0.00000) RY*(21) C 3 s( 0.81%)p14.92( 12.13%)d99.99( 87.06%) 125. (0.00000) RY*(22) C 3 s( 0.57%)p 5.19( 2.96%)d99.99( 96.48%) 126. (0.00613) RY*( 1) C 4 s( 0.25%)p99.99( 91.93%)d31.54( 7.82%) 0.0000 -0.0184 0.0053 0.0450 0.0095 -0.0041 0.2248 0.0300 -0.0220 -0.0257 0.9259 -0.0443 0.0183 0.0043 -0.0832 0.0140 -0.0000 0.0243 -0.0659 -0.0208 0.0492 -0.0080 0.0266 -0.0731 0.2528 0.0202 0.0047 127. (0.00274) RY*( 2) C 4 s( 0.42%)p99.99( 95.19%)d10.46( 4.39%) -0.0000 -0.0111 0.0572 -0.0206 0.0193 -0.0319 -0.9189 0.1447 0.0963 -0.0029 0.1604 -0.0634 0.0151 -0.0043 -0.2152 -0.0089 0.0022 0.0195 -0.1101 -0.0253 0.0202 0.0442 -0.0287 -0.0969 0.0713 0.1020 -0.0518 128. (0.00120) RY*( 3) C 4 s( 1.20%)p72.94( 87.60%)d 9.33( 11.20%) -0.0000 0.0037 0.1051 0.0260 0.0163 0.0026 0.1939 -0.0513 -0.0232 0.0018 -0.1119 0.0091 -0.0352 0.0053 -0.8705 -0.2390 -0.0805 -0.0451 -0.0049 0.0256 -0.1300 0.2894 -0.0789 -0.0137 0.0125 -0.0328 -0.0311 129. (0.00076) RY*( 4) C 4 s( 52.80%)p 0.13( 7.08%)d 0.76( 40.12%) -0.0000 0.0081 0.7256 -0.0255 0.0294 0.0100 0.0025 0.0703 -0.1528 0.0124 0.1228 -0.0856 -0.1140 -0.0008 0.0775 0.0292 -0.0014 -0.0226 -0.0250 0.0487 0.0198 0.0566 -0.0604 0.4869 -0.3330 0.1693 -0.1173 130. (0.00057) RY*( 5) C 4 s( 3.35%)p15.74( 52.80%)d13.07( 43.84%) 0.0000 -0.0011 0.1831 -0.0029 0.0021 0.0161 0.1061 0.5619 -0.3725 0.0079 -0.1587 0.1611 0.0191 0.0008 0.0303 0.0756 -0.0608 0.2613 -0.5028 -0.0369 0.0228 0.0112 -0.0475 -0.2317 0.2009 -0.1208 0.0666 131. (0.00039) RY*( 6) C 4 s( 1.45%)p 2.65( 3.86%)d65.10( 94.69%) 0.0000 -0.0009 0.0881 -0.0822 -0.0059 0.0032 0.0161 0.0469 0.0850 0.0026 -0.0089 0.1171 -0.0516 0.0082 -0.0309 -0.0412 -0.0985 -0.0196 0.1144 0.7489 0.5324 -0.0032 -0.0399 -0.1947 -0.0242 0.0939 0.2005 132. (0.00033) RY*( 7) C 4 s( 8.67%)p 4.65( 40.31%)d 5.89( 51.03%) -0.0000 0.0114 -0.1322 0.2568 0.0559 -0.0086 0.0446 -0.2468 -0.2431 0.0058 -0.0935 -0.4875 0.1429 0.0013 0.0281 -0.0896 -0.0733 0.3821 -0.1325 -0.0347 0.2952 0.1142 -0.0487 -0.0762 0.0108 0.4275 -0.2329 133. (0.00022) RY*( 8) C 4 s( 21.32%)p 0.46( 9.79%)d 3.23( 68.89%) -0.0000 0.0165 0.4562 -0.0608 0.0347 0.0138 0.0643 -0.1179 0.0615 0.0224 -0.0947 0.0459 -0.1053 -0.0005 0.1455 -0.1718 0.0503 -0.2573 0.1792 -0.1853 -0.0924 -0.0437 0.0095 -0.5956 0.2634 0.3118 -0.1561 134. (0.00016) RY*( 9) C 4 s( 5.31%)p 7.58( 40.24%)d10.25( 54.45%) -0.0000 0.0004 0.0951 0.2090 0.0201 0.0019 0.0195 -0.1244 -0.0045 0.0034 -0.0784 0.0696 -0.0765 0.0024 -0.3272 0.4937 -0.1372 0.0047 -0.0499 -0.0120 0.0614 -0.6119 0.3785 -0.0002 0.0341 0.1135 -0.0793 135. (0.00015) RY*(10) C 4 s( 31.22%)p 1.46( 45.66%)d 0.74( 23.12%) 0.0000 -0.0125 0.0674 0.5487 -0.0805 0.0123 0.0228 0.2383 0.1801 -0.0068 -0.0874 -0.5168 -0.2810 0.0030 0.0533 -0.0266 0.0969 -0.3052 -0.0247 0.1052 0.0239 -0.0030 -0.0275 0.0311 0.1995 -0.2868 0.0455 136. (0.00009) RY*(11) C 4 s( 9.75%)p 4.88( 47.52%)d 4.38( 42.73%) 137. (0.00004) RY*(12) C 4 s( 37.83%)p 0.77( 29.29%)d 0.87( 32.88%) 138. (0.00004) RY*(13) C 4 s( 10.79%)p 2.61( 28.18%)d 5.66( 61.03%) 139. (0.00005) RY*(14) C 4 s( 1.24%)p36.70( 45.68%)d42.64( 53.08%) 140. (0.00002) RY*(15) C 4 s( 12.00%)p 5.35( 64.21%)d 1.98( 23.79%) 141. (0.00001) RY*(16) C 4 s( 7.18%)p 4.79( 34.36%)d 8.15( 58.47%) 142. (0.00000) RY*(17) C 4 s( 88.11%)p 0.09( 8.08%)d 0.04( 3.81%) 143. (0.00000) RY*(18) C 4 s( 0.12%)p36.75( 4.43%)d99.99( 95.45%) 144. (0.00000) RY*(19) C 4 s( 0.44%)p99.99( 96.62%)d 6.71( 2.95%) 145. (0.00000) RY*(20) C 4 s( 1.24%)p 9.03( 11.21%)d70.50( 87.55%) 146. (0.00001) RY*(21) C 4 s( 3.74%)p13.55( 50.74%)d12.15( 45.51%) 147. (0.00000) RY*(22) C 4 s( 1.68%)p 3.20( 5.38%)d55.30( 92.94%) 148. (0.00639) RY*( 1) C 5 s( 0.28%)p99.99( 89.89%)d35.78( 9.84%) 0.0000 -0.0217 0.0404 -0.0250 0.0047 0.0271 -0.7523 -0.0673 -0.0394 -0.0172 0.5434 0.0288 0.0102 0.0059 -0.1712 -0.0150 -0.0077 -0.0891 0.2783 0.0054 -0.0455 -0.0012 0.0208 0.0146 -0.0855 0.0471 -0.0262 149. (0.00217) RY*( 2) C 5 s( 0.04%)p99.99( 99.68%)d 8.16( 0.29%) 0.0000 0.0004 -0.0021 0.0012 0.0186 0.0273 0.5595 0.0626 -0.1375 0.0389 0.7839 0.0800 -0.1930 -0.0015 -0.0195 -0.0012 0.0105 0.0146 -0.0157 -0.0010 0.0087 -0.0044 0.0069 -0.0327 0.0278 -0.0186 0.0091 150. (0.00093) RY*( 3) C 5 s( 52.27%)p 0.07( 3.76%)d 0.84( 43.97%) -0.0000 0.0046 0.7174 -0.0809 0.0374 -0.0082 -0.1131 -0.0253 0.0284 0.0075 0.0308 -0.0209 -0.1126 -0.0014 -0.0954 0.0106 0.0005 0.4924 -0.2908 -0.1243 0.0794 0.0721 -0.0373 -0.2126 0.1917 0.0157 -0.0461 151. (0.00082) RY*( 4) C 5 s( 0.37%)p99.99( 77.11%)d60.57( 22.52%) -0.0000 0.0003 0.0606 -0.0062 0.0016 0.0003 -0.1241 0.0205 -0.0173 -0.0008 0.1035 -0.0327 -0.0056 -0.0097 0.8327 -0.1886 0.1183 0.1121 -0.0426 0.2216 -0.1731 -0.3315 -0.0070 -0.0150 0.0515 0.1308 -0.0427 152. (0.00058) RY*( 5) C 5 s( 0.03%)p99.99( 48.75%)d99.99( 51.21%) -0.0000 0.0022 0.0094 0.0144 -0.0050 -0.0022 -0.0321 0.3758 0.1859 -0.0048 0.0571 0.5015 0.2353 0.0005 -0.0037 -0.0215 -0.0114 0.2051 -0.2731 -0.0151 -0.0497 0.0423 -0.1354 0.2476 -0.5540 0.0537 -0.0395 153. (0.00035) RY*( 6) C 5 s( 0.07%)p39.91( 2.82%)d99.99( 97.11%) 0.0000 -0.0009 0.0241 0.0069 0.0088 -0.0007 0.0331 -0.0303 -0.0048 0.0024 -0.0207 -0.0159 -0.0178 0.0049 -0.1309 -0.0877 0.0187 -0.0355 0.0621 -0.5315 -0.3034 -0.5033 -0.5386 0.1716 0.1165 -0.0341 0.0610 154. (0.00017) RY*( 7) C 5 s( 57.60%)p 0.11( 6.12%)d 0.63( 36.27%) 0.0000 -0.0128 0.2347 0.7215 -0.0172 0.0025 0.0698 -0.0617 0.1301 -0.0033 -0.0573 0.1603 -0.0660 0.0002 0.0345 0.0036 0.0330 0.1012 0.3954 0.0501 -0.0484 -0.0827 0.0984 -0.0651 -0.1270 -0.3818 0.0932 155. (0.00013) RY*( 8) C 5 s( 32.15%)p 0.83( 26.60%)d 1.28( 41.24%) -0.0000 0.0084 0.4945 -0.2037 -0.1883 -0.0175 0.1694 -0.2648 0.3629 0.0194 -0.0287 0.1529 -0.0647 -0.0055 0.0444 -0.0491 0.0453 -0.4991 0.1792 0.0573 0.0004 0.0523 0.0112 0.2294 -0.0959 0.2344 -0.0913 156. (0.00004) RY*( 9) C 5 s( 0.56%)p86.76( 48.47%)d91.22( 50.97%) 157. (0.00005) RY*(10) C 5 s( 4.38%)p 8.73( 38.26%)d13.09( 57.36%) 158. (0.00004) RY*(11) C 5 s( 12.84%)p 1.83( 23.50%)d 4.96( 63.66%) 159. (0.00003) RY*(12) C 5 s( 10.97%)p 5.37( 58.95%)d 2.74( 30.08%) 160. (0.00001) RY*(13) C 5 s( 0.93%)p48.40( 44.88%)d58.45( 54.20%) 161. (0.00001) RY*(14) C 5 s( 22.37%)p 0.24( 5.40%)d 3.23( 72.23%) 162. (0.00000) RY*(15) C 5 s( 0.11%)p99.99( 11.42%)d99.99( 88.47%) 163. (0.00000) RY*(16) C 5 s( 8.03%)p 8.83( 70.86%)d 2.63( 21.11%) 164. (0.00000) RY*(17) C 5 s( 0.18%)p99.99( 82.79%)d92.21( 17.03%) 165. (0.00000) RY*(18) C 5 s( 1.38%)p 3.65( 5.03%)d67.92( 93.59%) 166. (0.00001) RY*(19) C 5 s( 4.86%)p 9.90( 48.17%)d 9.65( 46.96%) 167. (0.00000) RY*(20) C 5 s( 0.06%)p99.99( 93.28%)d99.99( 6.66%) 168. (0.00000) RY*(21) C 5 s( 89.73%)p 0.08( 6.97%)d 0.04( 3.29%) 169. (0.00000) RY*(22) C 5 s( 0.91%)p 8.24( 7.46%)d99.99( 91.63%) 170. (0.00622) RY*( 1) C 6 s( 0.58%)p99.99( 88.91%)d18.20( 10.51%) 0.0000 -0.0202 0.0729 -0.0045 0.0055 0.0281 -0.8560 0.0581 -0.0400 0.0148 -0.3821 0.0254 0.0011 0.0018 -0.0611 0.0041 -0.0056 0.0782 -0.2339 -0.0149 0.0090 0.0305 -0.0577 0.0565 -0.1844 0.0493 -0.0105 171. (0.00209) RY*( 2) C 6 s( 0.46%)p99.99( 98.84%)d 1.52( 0.70%) -0.0000 0.0008 0.0418 0.0531 0.0061 0.0188 0.3820 -0.0744 -0.0865 -0.0432 -0.8583 0.0977 0.2285 0.0082 0.1630 -0.0215 -0.0415 0.0419 -0.0384 -0.0138 0.0117 0.0005 -0.0027 -0.0453 0.0355 0.0104 -0.0052 172. (0.00088) RY*( 3) C 6 s( 0.03%)p99.99( 79.04%)d99.99( 20.93%) -0.0000 0.0004 0.0165 0.0044 0.0031 0.0010 -0.1158 -0.0498 -0.0100 -0.0011 0.1132 0.0548 0.0117 -0.0114 0.8492 0.1518 0.1184 0.0064 0.0098 0.3677 -0.1504 0.2024 -0.0483 -0.0709 0.0157 0.0451 -0.0273 173. (0.00073) RY*( 4) C 6 s( 16.34%)p 2.01( 32.86%)d 3.11( 50.81%) -0.0000 0.0031 0.3836 -0.1266 0.0130 -0.0022 -0.0921 0.2235 -0.0269 -0.0041 -0.0069 -0.4735 0.1866 -0.0001 0.0080 0.0985 -0.0231 -0.1453 -0.0825 -0.0366 0.0836 -0.0649 0.0433 -0.4499 0.5099 0.0423 -0.0397 174. (0.00060) RY*( 5) C 6 s( 24.31%)p 0.90( 21.91%)d 2.21( 53.78%) -0.0000 0.0060 0.4753 -0.1307 -0.0032 -0.0057 -0.1028 -0.1913 0.1595 0.0006 -0.0716 0.3484 -0.1063 -0.0002 -0.0445 -0.0762 0.0292 -0.4864 0.5059 -0.0021 -0.0616 -0.0510 0.0600 -0.1021 -0.1004 0.0914 -0.0800 175. (0.00037) RY*( 6) C 6 s( 0.05%)p 5.02( 0.23%)d99.99( 99.73%) 0.0000 -0.0004 0.0150 0.0141 0.0053 0.0015 -0.0097 0.0008 0.0062 -0.0011 0.0042 0.0044 -0.0001 -0.0087 0.0429 0.0095 0.0096 0.1032 0.1284 0.2743 0.2593 -0.6562 -0.5584 0.0461 0.0228 0.2061 0.2003 176. (0.00016) RY*( 7) C 6 s( 56.86%)p 0.41( 23.36%)d 0.35( 19.77%) -0.0000 0.0001 0.6011 0.4495 -0.0730 -0.0168 0.1553 0.2382 0.3469 -0.0079 0.1096 0.0458 0.1289 -0.0013 0.0064 0.0233 0.0284 0.1569 -0.2707 0.0055 0.0064 0.0362 -0.0709 0.1504 -0.2556 -0.0708 -0.0209 177. (0.00012) RY*( 8) C 6 s( 38.89%)p 0.06( 2.32%)d 1.51( 58.80%) 0.0000 -0.0184 -0.3042 0.5438 0.0163 0.0262 -0.0808 0.1008 0.0052 0.0126 -0.0272 0.0679 0.0139 0.0019 -0.0045 0.0018 -0.0027 -0.4505 -0.0514 0.1068 -0.0324 -0.1994 0.0264 -0.3577 -0.0611 -0.4340 0.0966 178. (0.00005) RY*( 9) C 6 s( 4.79%)p12.74( 60.98%)d 7.15( 34.24%) 179. (0.00004) RY*(10) C 6 s( 23.47%)p 2.00( 46.93%)d 1.26( 29.59%) 180. (0.00002) RY*(11) C 6 s( 18.67%)p 3.19( 59.64%)d 1.16( 21.68%) 181. (0.00002) RY*(12) C 6 s( 1.18%)p25.40( 29.96%)d58.38( 68.86%) 182. (0.00000) RY*(13) C 6 s( 92.26%)p 0.07( 6.51%)d 0.01( 1.23%) 183. (0.00001) RY*(14) C 6 s( 7.71%)p 5.92( 45.64%)d 6.05( 46.66%) 184. (0.00000) RY*(15) C 6 s( 0.02%)p99.99( 17.23%)d99.99( 82.74%) 185. (0.00000) RY*(16) C 6 s( 0.66%)p 6.15( 4.08%)d99.99( 95.26%) 186. (0.00000) RY*(17) C 6 s( 0.07%)p99.99( 98.81%)d16.83( 1.13%) 187. (0.00000) RY*(18) C 6 s( 0.07%)p36.42( 2.66%)d99.99( 97.27%) 188. (0.00001) RY*(19) C 6 s( 8.54%)p 2.29( 19.57%)d 8.42( 71.90%) 189. (0.00000) RY*(20) C 6 s( 0.04%)p99.99( 99.00%)d27.46( 0.97%) 190. (0.00000) RY*(21) C 6 s( 4.61%)p11.97( 55.14%)d 8.74( 40.26%) 191. (0.00000) RY*(22) C 6 s( 0.54%)p12.25( 6.57%)d99.99( 92.89%) 192. (0.00682) RY*( 1) C 7 s( 0.82%)p99.99( 90.67%)d10.37( 8.51%) -0.0000 -0.0206 0.0781 -0.0376 0.0167 0.0009 -0.0633 -0.0427 -0.0231 0.0307 -0.9370 -0.0690 -0.0367 -0.0040 0.1232 0.0075 0.0038 0.0070 -0.0404 -0.0185 0.0475 -0.0053 0.0327 -0.0710 0.2720 0.0257 -0.0059 193. (0.00193) RY*( 2) C 7 s( 0.81%)p99.99( 98.97%)d 0.28( 0.23%) 0.0000 -0.0024 0.0819 0.0362 0.0071 0.0478 0.9406 0.1613 -0.2207 -0.0022 -0.0510 -0.0207 0.0243 0.0064 0.1501 0.0262 -0.0325 -0.0079 -0.0047 0.0027 -0.0020 0.0024 -0.0051 0.0344 -0.0288 -0.0102 -0.0039 194. (0.00084) RY*( 3) C 7 s( 0.07%)p99.99( 79.00%)d99.99( 20.93%) 0.0000 0.0004 0.0191 0.0177 0.0027 0.0009 -0.1330 0.0328 -0.0098 -0.0028 0.1161 -0.0221 0.0111 -0.0162 0.8487 -0.1580 0.1073 -0.0513 0.0142 0.0096 -0.0195 0.4097 -0.1644 -0.0492 0.0155 -0.0873 0.0283 195. (0.00084) RY*( 4) C 7 s( 54.43%)p 0.13( 6.95%)d 0.71( 38.62%) -0.0000 0.0065 0.7372 -0.0202 0.0167 -0.0095 -0.0805 -0.1757 -0.0757 -0.0200 -0.0783 0.0582 0.1201 0.0019 -0.0203 -0.0316 -0.0245 -0.1136 0.2008 0.0761 -0.0463 0.0548 -0.0296 0.4563 -0.3296 0.0496 -0.0434 196. (0.00052) RY*( 5) C 7 s( 5.50%)p 6.86( 37.75%)d10.31( 56.75%) -0.0000 -0.0047 -0.0468 0.2289 -0.0206 0.0094 0.0339 -0.5122 -0.3114 0.0001 0.0936 0.0051 0.0093 0.0010 -0.0014 -0.0789 -0.0429 -0.2551 0.5716 -0.0025 -0.0672 -0.0682 0.1191 -0.2218 0.3120 -0.0753 0.0122 197. (0.00036) RY*( 6) C 7 s( 0.15%)p 7.70( 1.12%)d99.99( 98.73%) -0.0000 -0.0011 -0.0027 0.0380 0.0026 -0.0007 -0.0019 -0.0233 -0.0113 0.0014 0.0103 0.0127 -0.0007 0.0093 0.0280 0.0901 -0.0362 0.1165 0.0975 0.7452 0.5821 -0.0075 -0.0527 -0.1174 -0.0498 0.1505 0.1685 198. (0.00015) RY*( 7) C 7 s( 12.17%)p 0.63( 7.61%)d 6.59( 80.22%) 0.0000 0.0257 0.3143 0.0782 0.1272 -0.0083 -0.0542 0.1965 -0.1136 -0.0293 0.0536 0.1135 -0.0616 0.0030 -0.0328 0.0049 -0.0091 0.0950 0.0738 -0.2186 0.0479 0.0748 -0.0647 -0.5710 -0.0676 0.5736 -0.2610 199. (0.00010) RY*( 8) C 7 s( 21.62%)p 1.24( 26.72%)d 2.39( 51.66%) -0.0000 -0.0093 0.3906 -0.2314 -0.1000 0.0002 0.0163 -0.2112 0.0782 -0.0155 0.1660 -0.1980 0.2736 -0.0015 0.1624 0.1982 0.0930 0.1733 -0.2260 -0.2140 0.2275 -0.3127 0.1976 -0.2951 0.1456 -0.2341 0.1951 200. (0.00007) RY*( 9) C 7 s( 8.26%)p 5.80( 47.89%)d 5.31( 43.85%) 201. (0.00005) RY*(10) C 7 s( 2.92%)p17.41( 50.92%)d15.78( 46.15%) 202. (0.00003) RY*(11) C 7 s( 14.20%)p 1.29( 18.34%)d 4.75( 67.46%) 203. (0.00004) RY*(12) C 7 s( 27.59%)p 1.61( 44.32%)d 1.02( 28.09%) 204. (0.00001) RY*(13) C 7 s( 6.84%)p 3.42( 23.39%)d10.20( 69.77%) 205. (0.00000) RY*(14) C 7 s( 7.38%)p 6.21( 45.84%)d 6.34( 46.78%) 206. (0.00001) RY*(15) C 7 s( 49.40%)p 0.88( 43.66%)d 0.14( 6.94%) 207. (0.00001) RY*(16) C 7 s( 8.84%)p 7.96( 70.36%)d 2.35( 20.79%) 208. (0.00000) RY*(17) C 7 s( 0.59%)p42.08( 24.93%)d99.99( 74.47%) 209. (0.00000) RY*(18) C 7 s( 0.34%)p10.30( 3.46%)d99.99( 96.21%) 210. (0.00000) RY*(19) C 7 s( 75.95%)p 0.07( 5.10%)d 0.25( 18.96%) 211. (0.00000) RY*(20) C 7 s( 1.48%)p52.18( 77.17%)d14.43( 21.35%) 212. (0.00000) RY*(21) C 7 s( 0.55%)p99.99( 93.29%)d11.18( 6.16%) 213. (0.00000) RY*(22) C 7 s( 0.17%)p16.44( 2.75%)d99.99( 97.08%) 214. (0.00549) RY*( 1) C 8 s( 1.54%)p56.39( 87.12%)d 7.34( 11.34%) -0.0000 0.0251 0.1217 -0.0024 0.0255 -0.7591 0.0012 -0.0156 -0.0113 0.5059 -0.0731 0.0180 0.0041 -0.1796 -0.0040 -0.0021 0.1516 -0.2511 -0.0044 0.0468 -0.0061 -0.0122 -0.0658 0.1175 -0.0796 0.0217 215. (0.00191) RY*( 2) C 8 s( 0.28%)p99.99( 98.30%)d 5.03( 1.42%) -0.0000 0.0154 0.0396 -0.0320 0.0203 0.5619 -0.0701 -0.1198 0.0255 0.7853 -0.1047 -0.1285 -0.0018 0.0276 0.0444 0.0047 0.0739 0.0022 -0.0524 0.0245 0.0198 0.0083 -0.0024 0.0658 -0.0241 0.0053 216. (0.00097) RY*( 3) C 8 s( 0.02%)p99.99( 75.72%)d99.99( 24.25%) -0.0000 0.0025 0.0149 0.0009 0.0048 -0.1803 0.0444 0.0067 -0.0028 0.0916 0.0560 0.0431 -0.0088 0.7875 0.2938 0.0517 -0.1854 0.0359 -0.3830 0.0843 0.1720 -0.0246 0.0916 -0.0734 -0.0946 0.0099 217. (0.00063) RY*( 4) C 8 s( 5.54%)p 5.41( 29.94%)d11.65( 64.53%) 0.0000 -0.0133 0.2323 0.0348 -0.0158 0.1381 -0.2445 0.1588 -0.0016 -0.1929 -0.2532 0.2605 -0.0009 0.1605 0.0104 0.0037 0.3470 -0.1129 -0.1492 0.0649 -0.0217 0.0368 -0.4915 0.4732 -0.1263 0.0486 218. (0.00041) RY*( 5) C 8 s( 0.04%)p60.46( 2.18%)d99.99( 97.79%) 0.0000 -0.0048 0.0182 -0.0021 -0.0024 0.0018 -0.0467 0.0005 -0.0020 -0.0204 0.0315 -0.0675 -0.0097 0.0410 0.0597 -0.0909 0.0437 -0.0244 0.4038 0.4083 0.5440 0.5609 -0.1001 -0.1189 -0.1043 -0.0077 219. (0.00041) RY*( 6) C 8 s( 4.94%)p 3.01( 14.88%)d16.22( 80.18%) 0.0000 -0.0285 0.2120 0.0605 -0.0052 -0.0335 -0.2515 0.2564 0.0015 0.0914 0.0606 0.0389 -0.0001 -0.0521 -0.0453 0.0183 -0.5448 0.2858 0.1853 -0.0662 -0.2037 0.1003 0.0344 0.1456 -0.5118 0.2205 220. (0.00027) RY*( 7) C 8 s( 0.95%)p36.27( 34.54%)d67.75( 64.51%) 0.0000 -0.0336 0.0805 0.0437 -0.0205 0.0213 -0.2165 -0.0370 -0.0044 -0.1274 0.1393 -0.4047 0.0005 0.1806 -0.2170 0.1307 0.4828 -0.1918 0.0675 -0.1368 0.0060 -0.0724 0.3745 -0.0559 -0.4197 0.1647 221. (0.00018) RY*( 8) C 8 s( 67.71%)p 0.28( 19.09%)d 0.20( 13.21%) -0.0000 0.0080 0.8207 0.0588 0.0017 0.0806 0.1871 -0.0611 -0.0098 -0.1308 -0.0364 -0.1677 0.0002 -0.1952 0.2368 -0.0694 -0.0867 -0.0883 -0.1475 0.1108 0.0999 -0.0565 0.2150 0.0127 0.1414 0.0564 222. (0.00012) RY*( 9) C 8 s( 2.74%)p17.82( 48.77%)d17.72( 48.50%) -0.0000 0.0243 0.0566 0.1536 0.0018 -0.1123 -0.4615 0.0074 -0.0179 0.0029 -0.3257 -0.1799 0.0045 0.1975 -0.2612 0.1262 -0.1820 0.0448 0.1410 -0.0825 0.0707 0.0868 0.2509 0.2286 0.5261 -0.1368 223. (0.00009) RY*(10) C 8 s( 8.93%)p 6.70( 59.81%)d 3.50( 31.25%) 224. (0.00007) RY*(11) C 8 s( 12.89%)p 5.44( 70.10%)d 1.32( 17.02%) 225. (0.00003) RY*(12) C 8 s( 6.48%)p 8.88( 57.49%)d 5.56( 36.03%) 226. (0.00003) RY*(13) C 8 s( 0.06%)p99.99( 11.70%)d99.99( 88.24%) 227. (0.00004) RY*(14) C 8 s( 10.89%)p 3.95( 42.97%)d 4.24( 46.14%) 228. (0.00002) RY*(15) C 8 s( 1.10%)p38.26( 42.20%)d51.39( 56.69%) 229. (0.00000) RY*(16) C 8 s( 0.36%)p99.99( 96.97%)d 7.39( 2.67%) 230. (0.00000) RY*(17) C 8 s( 72.39%)p 0.33( 24.14%)d 0.05( 3.47%) 231. (0.00001) RY*(18) C 8 s( 2.76%)p20.27( 55.87%)d15.02( 41.38%) 232. (0.00000) RY*(19) C 8 s( 0.04%)p99.99( 10.69%)d99.99( 89.27%) 233. (0.00000) RY*(20) C 8 s( 0.23%)p60.26( 14.16%)d99.99( 85.61%) 234. (0.00000) RY*(21) C 8 s( 0.52%)p 6.60( 3.42%)d99.99( 96.06%) 235. (0.00085) RY*( 1) H 9 s( 99.02%)p 0.01( 0.98%) -0.0017 0.9951 0.0006 0.0880 0.0446 -0.0074 236. (0.00020) RY*( 2) H 9 s( 6.95%)p13.39( 93.05%) 0.0002 -0.0201 0.2628 0.1882 -0.0833 -0.9424 237. (0.00012) RY*( 3) H 9 s( 90.91%)p 0.10( 9.09%) 0.0025 0.0077 0.9534 -0.1453 0.1395 0.2244 238. (0.00007) RY*( 4) H 9 s( 1.53%)p64.50( 98.47%) 239. (0.00004) RY*( 5) H 9 s( 1.64%)p60.11( 98.36%) 240. (0.00052) RY*( 1) H 10 s( 98.18%)p 0.02( 1.82%) 0.0027 0.9908 0.0060 0.0848 0.1044 -0.0120 241. (0.00020) RY*( 2) H 10 s( 0.38%)p99.99( 99.62%) 0.0003 -0.0106 0.0610 0.1308 -0.1216 -0.9820 242. (0.00015) RY*( 3) H 10 s( 96.43%)p 0.04( 3.57%) 0.0026 -0.0283 0.9816 0.0509 0.1759 0.0463 243. (0.00006) RY*( 4) H 10 s( 0.27%)p99.99( 99.73%) 244. (0.00004) RY*( 5) H 10 s( 4.78%)p19.90( 95.22%) 245. (0.00047) RY*( 1) H 11 s( 98.11%)p 0.02( 1.89%) 0.0032 0.9904 0.0112 0.1252 0.0550 0.0140 246. (0.00020) RY*( 2) H 11 s( 0.01%)p 1.00( 99.99%) 0.0001 0.0037 0.0080 0.1376 -0.1320 -0.9816 247. (0.00016) RY*( 3) H 11 s( 93.95%)p 0.06( 6.05%) 0.0041 -0.0449 0.9682 0.2117 0.1233 0.0208 248. (0.00005) RY*( 4) H 11 s( 1.71%)p57.40( 98.29%) 249. (0.00004) RY*( 5) H 11 s( 6.26%)p14.98( 93.74%) 250. (0.00053) RY*( 1) H 12 s( 98.80%)p 0.01( 1.20%) -0.0028 0.9939 -0.0076 -0.0965 0.0417 -0.0309 251. (0.00020) RY*( 2) H 12 s( 0.02%)p99.99( 99.98%) -0.0000 0.0123 0.0005 -0.1350 0.1217 0.9833 252. (0.00016) RY*( 3) H 12 s( 92.71%)p 0.08( 7.29%) 0.0046 0.0355 0.9622 0.1971 -0.1783 0.0482 253. (0.00004) RY*( 4) H 12 s( 3.24%)p29.91( 96.76%) 254. (0.00005) RY*( 5) H 12 s( 5.29%)p17.92( 94.71%) 255. (0.00101) RY*( 1) H 13 s( 97.76%)p 0.02( 2.24%) -0.0015 0.9887 0.0034 0.1429 -0.0275 0.0351 256. (0.00020) RY*( 2) H 13 s( 71.97%)p 0.39( 28.03%) 0.0050 -0.0268 0.8479 0.0040 -0.2340 0.4749 257. (0.00017) RY*( 3) H 13 s( 17.25%)p 4.80( 82.75%) 0.0033 0.0114 0.4152 0.0752 -0.2587 -0.8688 258. (0.00006) RY*( 4) H 13 s( 7.52%)p12.30( 92.48%) 259. (0.00004) RY*( 5) H 13 s( 5.54%)p17.04( 94.46%) 260. (0.00307) RY*( 1) O 14 s( 0.05%)p99.99( 97.29%)d48.31( 2.65%) -0.0000 0.0001 0.0234 -0.0009 0.0000 0.0008 -0.0377 0.0182 -0.0028 0.0013 -0.0900 0.0254 -0.0056 -0.0100 0.9801 -0.0408 0.0073 0.0237 -0.0002 -0.0135 0.0054 -0.1290 -0.0901 -0.0078 -0.0107 -0.0219 -0.0177 261. (0.00155) RY*( 2) O 14 s( 0.10%)p99.99( 92.55%)d72.86( 7.35%) -0.0000 -0.0024 -0.0010 0.0317 0.0003 0.0030 -0.9354 0.1276 0.0169 0.0084 0.1688 -0.0624 0.0212 0.0010 -0.0249 -0.0223 0.0018 0.2236 0.1315 0.0476 0.0085 0.0115 0.0064 0.0548 0.0051 -0.0217 -0.0139 262. (0.00067) RY*( 3) O 14 s( 51.43%)p 0.76( 39.22%)d 0.18( 9.35%) 0.0000 0.0053 0.7158 0.0432 0.0061 -0.0050 0.0450 -0.0117 -0.0049 -0.0035 0.5280 0.3223 0.0718 -0.0005 0.0308 0.0345 0.0048 -0.0405 -0.0064 0.0070 -0.0051 -0.0040 0.0034 -0.2171 0.0167 0.2104 -0.0039 263. (0.00035) RY*( 4) O 14 s( 37.06%)p 1.32( 49.10%)d 0.37( 13.84%) -0.0000 -0.0041 0.4949 0.3545 -0.0062 0.0000 -0.0698 -0.2718 -0.0881 0.0020 -0.5663 0.0677 0.2378 -0.0012 -0.0752 -0.1161 0.0591 0.1772 -0.0210 -0.0703 -0.0000 0.0094 -0.0134 0.2291 -0.0289 -0.2178 0.0242 264. (0.00025) RY*( 5) O 14 s( 7.82%)p 5.12( 40.03%)d 6.67( 52.16%) -0.0000 -0.0055 -0.0785 0.2683 0.0009 0.0242 0.2136 -0.1448 -0.0446 0.0536 0.4976 -0.2789 0.0039 0.0020 0.0455 -0.0244 0.0108 0.4354 -0.1005 -0.1162 0.0199 -0.0789 -0.0015 0.5462 0.0414 -0.0238 -0.0350 265. (0.00018) RY*( 6) O 14 s( 1.23%)p 8.42( 10.38%)d71.72( 88.39%) -0.0000 0.0106 -0.0616 0.0903 0.0162 0.0260 -0.0770 -0.2126 0.0183 0.0133 0.1029 0.1202 0.1178 0.0173 0.0272 -0.1043 0.0255 -0.5716 0.1264 0.5396 -0.0875 -0.0211 -0.0232 0.4791 -0.0446 0.0973 -0.0201 266. (0.00016) RY*( 7) O 14 s( 0.08%)p99.99( 21.22%)d99.99( 78.70%) 0.0000 -0.0075 0.0183 -0.0137 -0.0157 -0.0283 0.0715 -0.1948 0.0285 -0.0083 -0.0110 -0.1343 -0.1901 0.0197 -0.0051 -0.3335 0.0385 0.3966 -0.1636 0.6802 -0.1348 0.0834 -0.0778 -0.3273 0.0367 -0.0246 -0.0046 267. (0.00011) RY*( 8) O 14 s( 5.42%)p12.54( 68.00%)d 4.90( 26.58%) -0.0000 -0.0105 0.1400 0.1844 -0.0227 0.0288 0.1499 0.7804 -0.0767 -0.0020 0.0350 -0.1235 0.1502 0.0077 0.0010 0.0519 0.0011 -0.0378 0.0293 0.2795 -0.0382 0.0723 -0.0448 0.0684 0.0299 -0.4059 0.0800 268. (0.00007) RY*( 9) O 14 s( 0.20%)p99.99( 85.19%)d72.05( 14.61%) 269. (0.00003) RY*(10) O 14 s( 6.79%)p11.87( 80.61%)d 1.85( 12.60%) 270. (0.00003) RY*(11) O 14 s( 7.83%)p 9.02( 70.60%)d 2.76( 21.57%) 271. (0.00004) RY*(12) O 14 s( 2.23%)p10.49( 23.39%)d33.36( 74.38%) 272. (0.00001) RY*(13) O 14 s( 0.42%)p99.99( 98.73%)d 2.04( 0.85%) 273. (0.00000) RY*(14) O 14 s( 1.27%)p 7.85( 9.97%)d69.88( 88.76%) 274. (0.00001) RY*(15) O 14 s( 78.29%)p 0.07( 5.31%)d 0.21( 16.40%) 275. (0.00000) RY*(16) O 14 s( 0.01%)p 1.00( 0.27%)d99.99( 99.72%) 276. (0.00000) RY*(17) O 14 s( 0.02%)p99.99( 2.35%)d99.99( 97.63%) 277. (0.00000) RY*(18) O 14 s( 0.01%)p 1.00( 4.75%)d20.03( 95.24%) 278. (0.00000) RY*(19) O 14 s( 99.70%)p 0.00( 0.25%)d 0.00( 0.05%) 279. (0.00000) RY*(20) O 14 s( 0.04%)p30.75( 1.18%)d99.99( 98.79%) 280. (0.00000) RY*(21) O 14 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 281. (0.00000) RY*(22) O 14 s( 0.06%)p16.27( 0.99%)d99.99( 98.95%) 282. (0.00413) RY*( 1) H 15 s( 93.85%)p 0.07( 6.15%) -0.0307 0.9682 -0.0093 0.2302 0.0922 0.0005 283. (0.00050) RY*( 2) H 15 s( 3.55%)p27.15( 96.45%) 0.0233 0.1773 0.0597 -0.8988 0.3957 -0.0097 284. (0.00042) RY*( 3) H 15 s( 1.87%)p52.40( 98.13%) 0.0012 0.0225 0.1350 -0.0462 -0.1115 0.9832 285. (0.00022) RY*( 4) H 15 s( 35.26%)p 1.84( 64.74%) 0.0038 0.1378 0.5776 -0.2586 -0.7407 -0.1786 286. (0.00003) RY*( 5) H 15 s( 65.55%)p 0.53( 34.45%) 287. (0.01386) RY*( 1) C 16 s( 8.56%)p10.59( 90.65%)d 0.09( 0.78%) -0.0000 0.0420 0.2895 0.0006 -0.0072 -0.0099 -0.1085 0.0107 -0.0040 -0.0480 -0.9433 0.0046 0.0127 -0.0094 -0.0468 -0.0023 0.0052 -0.0042 0.0127 0.0091 0.0051 -0.0095 -0.0045 -0.0754 -0.0226 0.0161 0.0314 288. (0.00404) RY*( 2) C 16 s( 2.37%)p40.28( 95.29%)d 0.99( 2.35%) -0.0000 0.0066 0.1528 -0.0156 0.0042 -0.0151 0.9622 -0.0205 0.0047 0.0008 -0.0567 0.0566 -0.0034 0.0039 -0.1371 0.0247 -0.0212 -0.1077 0.0156 -0.0260 -0.0121 0.0215 -0.0130 -0.0157 0.0963 0.0062 0.0247 289. (0.00184) RY*( 3) C 16 s( 0.85%)p19.80( 16.80%)d97.01( 82.35%) -0.0000 -0.0000 0.0880 0.0136 0.0237 -0.0081 0.1018 -0.0381 0.0366 0.0013 0.0157 -0.1026 0.0075 -0.0372 0.3274 -0.0289 0.1859 0.3298 -0.0679 -0.0330 0.1242 -0.8173 -0.0115 -0.0952 -0.0451 -0.0856 0.0836 290. (0.00177) RY*( 4) C 16 s( 0.91%)p19.47( 17.67%)d89.71( 81.42%) -0.0000 0.0042 0.0794 0.0525 -0.0013 -0.0191 0.0514 -0.2406 0.1116 -0.0086 0.0364 -0.1953 0.0888 0.0155 -0.2264 -0.0258 -0.0614 0.7652 -0.1739 0.1054 -0.0634 0.2766 -0.0440 -0.0398 -0.1211 0.2001 0.2205 291. (0.00109) RY*( 5) C 16 s( 18.59%)p 0.98( 18.17%)d 3.40( 63.25%) 0.0000 0.0015 0.4306 0.0178 -0.0117 0.0099 -0.0172 0.1007 -0.2127 -0.0198 0.1774 -0.2090 0.1510 -0.0007 -0.1631 -0.0164 0.0259 -0.1950 0.2032 -0.0104 0.0850 -0.0347 0.0469 -0.0768 -0.7256 0.0827 0.0567 292. (0.00066) RY*( 6) C 16 s( 5.02%)p 1.32( 6.63%)d17.61( 88.36%) 0.0000 -0.0040 0.2213 -0.0328 -0.0094 0.0021 -0.0818 0.0776 0.0065 0.0010 0.0766 0.0181 -0.0441 0.0002 -0.1451 0.1542 -0.0236 0.1409 0.0812 -0.8595 -0.2364 -0.0081 0.1643 -0.0891 0.1574 -0.0507 -0.0103 293. (0.00048) RY*( 7) C 16 s( 0.54%)p45.95( 24.60%)d99.99( 74.86%) 0.0000 -0.0041 0.0251 0.0533 -0.0432 -0.0031 -0.0354 -0.1283 0.2898 -0.0095 -0.0026 -0.1356 0.0902 0.0010 -0.3422 -0.0166 0.0181 -0.2316 -0.7143 -0.0696 -0.0880 -0.1646 -0.0126 0.1790 -0.1468 -0.1589 -0.2571 294. (0.00045) RY*( 8) C 16 s( 41.40%)p 0.19( 7.87%)d 1.23( 50.73%) 0.0000 -0.0144 0.6357 -0.0641 -0.0747 -0.0004 -0.0703 0.1007 0.0622 -0.0056 0.1712 -0.0227 -0.1516 -0.0001 0.0407 -0.0663 -0.0295 0.1792 0.0702 0.2825 0.0457 0.1048 0.0123 0.0546 0.2727 -0.3477 -0.4230 295. (0.00028) RY*( 9) C 16 s( 20.77%)p 0.95( 19.74%)d 2.86( 59.49%) 0.0000 0.0017 0.4310 -0.0884 0.1188 0.0086 -0.1215 0.0393 0.0585 -0.0019 0.1660 0.3472 -0.1523 -0.0001 0.0765 0.0206 -0.0031 -0.2071 -0.3514 0.0719 0.0067 -0.0157 -0.1329 -0.1098 0.1730 0.3466 0.4932 296. (0.00025) RY*(10) C 16 s( 2.14%)p14.96( 32.06%)d30.71( 65.80%) 0.0000 0.0022 0.1316 -0.0029 0.0641 0.0082 -0.0852 -0.1383 0.1753 -0.0201 0.0316 -0.3255 0.3245 -0.0016 -0.2004 -0.0028 -0.1029 -0.1555 0.3577 0.0575 -0.1270 -0.2181 -0.1666 0.4889 0.3262 0.1354 0.2177 297. (0.00015) RY*(11) C 16 s( 3.28%)p19.98( 65.50%)d 9.52( 31.22%) 0.0000 -0.0018 0.1317 0.0193 -0.1228 0.0020 0.0632 -0.3012 0.2082 -0.0078 -0.0161 -0.3125 0.0795 -0.0072 0.6253 0.0848 0.1202 -0.1495 -0.1045 -0.1551 0.1693 0.3165 0.3021 0.1636 -0.0277 0.0544 0.0653 298. (0.00008) RY*(12) C 16 s( 30.37%)p 1.64( 49.91%)d 0.65( 19.72%) 299. (0.00006) RY*(13) C 16 s( 4.94%)p12.17( 60.17%)d 7.06( 34.89%) 300. (0.00004) RY*(14) C 16 s( 1.43%)p33.64( 47.97%)d35.49( 50.60%) 301. (0.00003) RY*(15) C 16 s( 5.85%)p 6.90( 40.37%)d 9.20( 53.78%) 302. (0.00002) RY*(16) C 16 s( 13.46%)p 4.45( 59.85%)d 1.98( 26.69%) 303. (0.00002) RY*(17) C 16 s( 25.81%)p 1.77( 45.63%)d 1.11( 28.56%) 304. (0.00001) RY*(18) C 16 s( 28.81%)p 2.27( 65.44%)d 0.20( 5.75%) 305. (0.00000) RY*(19) C 16 s( 0.17%)p99.99( 79.73%)d99.99( 20.11%) 306. (0.00000) RY*(20) C 16 s( 0.05%)p99.99( 40.04%)d99.99( 59.91%) 307. (0.00000) RY*(21) C 16 s( 4.92%)p 0.12( 0.60%)d19.19( 94.48%) 308. (0.00001) RY*(22) C 16 s( 79.90%)p 0.19( 15.51%)d 0.06( 4.59%) 309. (0.00289) RY*( 1) O 17 s( 0.00%)p 1.00( 98.44%)d 0.02( 1.56%) 0.0000 0.0003 0.0039 0.0005 -0.0000 0.0017 -0.0948 0.0211 -0.0004 0.0013 0.0893 -0.0018 0.0078 -0.0121 -0.9731 -0.1393 -0.0219 0.0256 0.0061 -0.0562 0.0176 0.0571 0.0877 0.0007 0.0103 0.0135 0.0137 310. (0.00223) RY*( 2) O 17 s( 0.28%)p99.99( 97.13%)d 9.06( 2.58%) -0.0000 0.0022 0.0529 -0.0064 -0.0013 0.0112 -0.9784 -0.0086 0.0338 0.0006 -0.0666 -0.0176 -0.0049 0.0019 0.0854 0.0243 0.0024 0.0633 0.1361 0.0190 0.0101 -0.0074 -0.0103 0.0335 -0.0082 -0.0376 0.0081 311. (0.00061) RY*( 3) O 17 s( 45.66%)p 1.18( 53.87%)d 0.01( 0.47%) -0.0000 0.0035 0.6342 -0.2330 0.0081 0.0037 -0.0071 0.0857 0.0501 0.0062 0.5719 0.4194 0.1475 0.0004 0.0538 0.0317 0.0120 -0.0288 0.0148 -0.0124 0.0039 -0.0031 0.0023 -0.0189 -0.0234 0.0499 0.0090 312. (0.00037) RY*( 4) O 17 s( 38.75%)p 1.40( 54.34%)d 0.18( 6.91%) -0.0000 -0.0017 0.6024 0.1564 -0.0112 0.0106 0.0669 0.2952 -0.0170 -0.0027 -0.6075 -0.1061 0.2336 -0.0003 -0.0435 -0.1162 0.0339 -0.1380 -0.0006 0.0393 -0.0023 0.0054 -0.0089 0.1763 -0.0035 -0.1315 0.0031 313. (0.00023) RY*( 5) O 17 s( 11.98%)p 2.39( 28.59%)d 4.96( 59.43%) -0.0000 0.0060 -0.0641 0.3396 -0.0170 0.0261 -0.0399 0.1297 -0.0637 0.0355 0.4059 -0.2998 -0.0265 0.0043 0.0381 -0.0686 0.0069 -0.6459 0.1219 -0.0514 0.0064 -0.0261 -0.0088 0.3868 0.0641 -0.0610 -0.0367 314. (0.00016) RY*( 6) O 17 s( 0.07%)p99.99( 10.86%)d99.99( 89.08%) -0.0000 0.0005 0.0006 0.0254 -0.0046 0.0003 -0.0109 0.1078 -0.0288 -0.0005 -0.0031 0.0029 -0.0385 0.0132 0.0956 -0.2917 -0.0086 0.1459 -0.0277 -0.9102 0.1752 -0.0029 -0.0909 0.0053 -0.0017 0.0254 -0.0264 315. (0.00013) RY*( 7) O 17 s( 5.18%)p 3.82( 19.79%)d14.49( 75.03%) -0.0000 0.0095 -0.0096 0.2269 0.0108 -0.0382 0.0243 -0.2282 -0.0331 0.0324 0.1606 -0.0571 0.3232 0.0022 0.0053 0.0843 0.0302 0.5307 -0.2058 0.0235 -0.0195 -0.0341 0.0029 0.6252 -0.0000 -0.1755 0.0497 316. (0.00010) RY*( 8) O 17 s( 2.53%)p26.38( 66.78%)d12.13( 30.69%) 317. (0.00005) RY*( 9) O 17 s( 1.99%)p41.80( 83.01%)d 7.56( 15.00%) 318. (0.00004) RY*(10) O 17 s( 15.07%)p 3.95( 59.51%)d 1.69( 25.41%) 319. (0.00005) RY*(11) O 17 s( 9.40%)p 3.00( 28.17%)d 6.64( 62.43%) 320. (0.00002) RY*(12) O 17 s( 2.67%)p29.17( 78.00%)d 7.23( 19.32%) 321. (0.00001) RY*(13) O 17 s( 65.85%)p 0.12( 7.60%)d 0.40( 26.56%) 322. (0.00000) RY*(14) O 17 s( 0.41%)p20.80( 8.53%)d99.99( 91.06%) 323. (0.00000) RY*(15) O 17 s( 99.56%)p 0.00( 0.39%)d 0.00( 0.05%) 324. (0.00000) RY*(16) O 17 s( 0.04%)p13.56( 0.48%)d99.99( 99.49%) 325. (0.00000) RY*(17) O 17 s( 0.08%)p12.34( 0.96%)d99.99( 98.96%) 326. (0.00000) RY*(18) O 17 s( 0.04%)p99.99( 7.94%)d99.99( 92.02%) 327. (0.00001) RY*(19) O 17 s( 0.18%)p99.99( 94.05%)d32.11( 5.77%) 328. (0.00000) RY*(20) O 17 s( 0.16%)p 5.47( 0.90%)d99.99( 98.94%) 329. (0.00000) RY*(21) O 17 s( 0.01%)p99.99( 99.71%)d19.55( 0.28%) 330. (0.00000) RY*(22) O 17 s( 0.12%)p15.88( 1.90%)d99.99( 97.98%) 331. (0.00698) RY*( 1) C 18 s( 2.11%)p43.01( 90.60%)d 3.46( 7.29%) 0.0000 0.0024 0.1437 0.0198 0.0031 0.0198 -0.7030 0.0183 -0.0459 -0.0054 0.6355 -0.0027 0.0034 -0.0028 0.0711 0.0023 0.0025 -0.0182 0.1407 0.0233 -0.0087 0.0225 -0.0273 0.0695 -0.1672 0.1278 -0.0430 332. (0.00560) RY*( 2) C 18 s( 0.34%)p99.99( 95.03%)d13.78( 4.64%) 0.0000 -0.0005 -0.0386 0.0433 0.0017 0.0007 -0.6558 0.0170 -0.0009 -0.0204 -0.7176 -0.0183 0.0607 0.0023 -0.0220 -0.0083 -0.0018 -0.1084 0.1377 0.0016 0.0015 0.0392 -0.0285 -0.0856 0.0623 -0.0450 0.0098 333. (0.00107) RY*( 3) C 18 s( 34.80%)p 1.01( 35.20%)d 0.86( 30.01%) -0.0000 0.0083 0.5898 -0.0076 -0.0050 -0.0075 0.0346 -0.0996 0.1297 -0.0006 -0.1951 0.0934 0.1167 -0.0023 0.4940 0.1383 0.0184 0.3774 -0.0956 0.2483 -0.0805 -0.0456 -0.0281 0.2154 -0.0902 0.1505 -0.0180 334. (0.00091) RY*( 4) C 18 s( 4.33%)p11.08( 47.97%)d11.02( 47.71%) -0.0000 -0.0013 0.1950 -0.0699 -0.0202 -0.0008 -0.0529 -0.0617 0.0422 0.0018 -0.0792 -0.0520 0.1486 0.0002 -0.6472 -0.0599 -0.1332 0.3160 -0.1162 -0.2142 0.1997 -0.0331 0.0204 0.4672 -0.2365 -0.0438 0.0173 335. (0.00088) RY*( 5) C 18 s( 15.10%)p 1.24( 18.74%)d 4.38( 66.16%) 0.0000 0.0091 0.3712 0.1143 0.0035 0.0035 -0.0411 -0.1337 0.0628 0.0011 0.0493 0.1150 -0.1624 -0.0021 -0.3374 -0.0863 -0.0240 0.2868 -0.0710 -0.0304 0.0475 0.0529 0.0994 -0.6559 0.2930 0.1728 -0.1118 336. (0.00073) RY*( 6) C 18 s( 31.84%)p 0.44( 14.03%)d 1.70( 54.13%) -0.0000 -0.0025 0.5593 -0.0741 -0.0081 -0.0083 0.1656 0.0348 -0.1172 0.0136 -0.0302 0.2167 -0.1454 -0.0002 -0.1614 -0.0479 0.0192 -0.5523 0.4424 0.0026 -0.0023 0.0849 -0.0232 0.1367 0.0471 -0.0754 0.0783 337. (0.00044) RY*( 7) C 18 s( 0.40%)p 1.76( 0.70%)d99.99( 98.90%) 0.0000 0.0025 0.0589 -0.0040 -0.0221 0.0012 -0.0092 0.0484 -0.0150 0.0017 -0.0055 0.0351 -0.0148 0.0072 -0.0380 0.0334 0.0159 -0.0406 -0.1041 -0.3402 -0.2605 -0.4625 -0.7061 -0.0373 0.0982 0.2073 0.1629 338. (0.00033) RY*( 8) C 18 s( 0.87%)p27.14( 23.71%)d86.30( 75.41%) -0.0000 -0.0015 0.0930 -0.0021 0.0094 -0.0016 0.0288 -0.1055 0.0989 0.0001 -0.0197 -0.1048 0.1260 -0.0020 0.2684 -0.3404 0.0154 0.0054 0.0414 -0.7335 -0.2680 0.2880 0.2256 -0.0210 -0.0765 0.0419 0.0250 339. (0.00024) RY*( 9) C 18 s( 7.59%)p 6.59( 49.97%)d 5.60( 42.44%) -0.0000 0.0038 0.1058 0.2453 0.0669 -0.0080 0.1037 -0.3130 0.1814 -0.0103 -0.0343 -0.5635 0.1115 0.0012 -0.0901 0.1347 -0.0213 -0.2979 -0.0342 0.1280 0.0294 0.1752 -0.2286 -0.1892 -0.3993 0.1639 -0.1102 340. (0.00019) RY*(10) C 18 s( 4.69%)p 3.35( 15.71%)d16.96( 79.60%) 0.0000 -0.0233 0.1702 0.1024 -0.0832 0.0051 -0.0601 -0.0616 0.2431 -0.0048 0.0767 -0.2028 -0.1575 0.0008 0.1076 0.0647 0.0548 0.0626 0.0316 -0.1134 0.0966 -0.3417 0.0376 -0.1502 -0.0705 -0.7755 0.1472 341. (0.00009) RY*(11) C 18 s( 12.95%)p 2.24( 29.03%)d 4.48( 58.01%) 342. (0.00008) RY*(12) C 18 s( 5.16%)p 2.54( 13.09%)d15.84( 81.74%) 343. (0.00006) RY*(13) C 18 s( 12.73%)p 6.13( 78.03%)d 0.73( 9.24%) 344. (0.00003) RY*(14) C 18 s( 37.65%)p 1.04( 39.26%)d 0.61( 23.09%) 345. (0.00003) RY*(15) C 18 s( 10.99%)p 4.29( 47.13%)d 3.81( 41.88%) 346. (0.00003) RY*(16) C 18 s( 11.26%)p 2.62( 29.49%)d 5.26( 59.24%) 347. (0.00001) RY*(17) C 18 s( 7.10%)p10.24( 72.63%)d 2.86( 20.27%) 348. (0.00000) RY*(18) C 18 s( 0.03%)p99.99( 97.95%)d66.73( 2.02%) 349. (0.00000) RY*(19) C 18 s( 91.38%)p 0.05( 4.42%)d 0.05( 4.19%) 350. (0.00000) RY*(20) C 18 s( 0.41%)p99.99( 82.46%)d41.40( 17.12%) 351. (0.00000) RY*(21) C 18 s( 0.91%)p12.34( 11.27%)d96.11( 87.81%) 352. (0.00000) RY*(22) C 18 s( 7.45%)p 0.49( 3.67%)d11.94( 88.88%) 353. (0.00585) RY*( 1) C 19 s( 0.64%)p99.99( 90.97%)d13.19( 8.39%) 0.0000 -0.0197 0.0706 0.0260 0.0178 0.0223 -0.7793 0.0210 -0.0200 0.0112 -0.5173 0.0988 -0.0237 -0.0043 0.1518 -0.0007 0.0020 0.0542 -0.2495 0.0025 0.0389 0.0010 0.0099 0.0296 -0.1229 0.0316 -0.0128 354. (0.00188) RY*( 2) C 19 s( 2.13%)p44.66( 95.11%)d 1.30( 2.76%) 0.0000 0.0110 0.1373 0.0482 -0.0004 -0.0216 -0.5387 0.0703 0.1237 0.0257 0.7773 -0.1062 -0.1380 -0.0022 0.0596 0.0364 0.0068 -0.1177 0.0489 0.0325 -0.0193 0.0120 0.0041 0.0031 0.0588 -0.0700 0.0378 355. (0.00106) RY*( 3) C 19 s( 0.01%)p99.99( 80.67%)d99.99( 19.31%) -0.0000 -0.0009 0.0075 0.0063 0.0070 -0.0023 0.1611 -0.0300 -0.0199 -0.0029 0.0499 0.0417 0.0440 -0.0099 0.8287 0.2892 0.0529 0.1318 -0.0550 0.3039 -0.1547 0.1939 -0.0151 0.0577 -0.0664 -0.0976 0.0368 356. (0.00091) RY*( 4) C 19 s( 43.71%)p 0.19( 8.21%)d 1.10( 48.08%) -0.0000 0.0025 0.6587 -0.0420 0.0386 -0.0076 0.0098 -0.0646 0.0414 -0.0045 -0.2111 -0.0712 0.1434 -0.0003 0.0657 0.0353 -0.0163 -0.4523 0.3073 0.1196 -0.0609 0.0019 -0.0427 -0.3071 0.2592 -0.0110 -0.0202 357. (0.00054) RY*( 5) C 19 s( 12.14%)p 3.28( 39.80%)d 3.96( 48.06%) -0.0000 0.0031 0.3402 0.0746 0.0083 -0.0155 0.0971 -0.3349 0.2563 -0.0007 0.0271 0.3499 -0.2885 0.0013 -0.0634 0.0029 -0.0124 -0.0726 0.1383 -0.0578 0.0218 0.0820 -0.0583 0.3345 -0.5649 0.0752 -0.0746 358. (0.00043) RY*( 6) C 19 s( 0.48%)p 3.69( 1.76%)d99.99( 97.76%) 0.0000 -0.0007 -0.0470 0.0505 -0.0034 0.0046 -0.0179 0.0502 0.0036 0.0012 -0.0295 0.0037 -0.0246 0.0081 -0.0220 0.0371 -0.1063 -0.0653 0.0442 -0.4490 -0.3286 0.6602 0.4481 -0.1523 -0.0252 -0.0334 -0.0154 359. (0.00023) RY*( 7) C 19 s( 19.38%)p 1.38( 26.84%)d 2.78( 53.78%) -0.0000 0.0022 0.4397 0.0066 -0.0196 -0.0226 0.0451 -0.3151 -0.0722 0.0065 0.1582 0.0713 0.2832 -0.0006 -0.1385 0.1492 -0.0976 0.5412 -0.3866 -0.1240 -0.0152 -0.0940 0.1074 -0.2244 0.0271 -0.0789 0.0471 360. (0.00016) RY*( 8) C 19 s( 18.62%)p 0.91( 17.01%)d 3.46( 64.37%) 0.0000 -0.0258 -0.1712 0.3888 -0.0712 0.0123 0.0265 -0.0685 0.0067 0.0158 0.0077 0.3806 0.1029 -0.0026 0.0293 -0.0888 0.0009 -0.2857 -0.0872 -0.0527 0.0958 -0.1308 0.0146 -0.2280 -0.0738 -0.6380 0.2465 361. (0.00010) RY*( 9) C 19 s( 1.18%)p37.88( 44.55%)d46.15( 54.28%) -0.0000 -0.0000 0.0630 0.0741 0.0480 -0.0008 0.0644 -0.2544 -0.1593 -0.0049 0.0285 -0.2285 -0.1159 -0.0046 0.4120 -0.2818 0.1884 -0.1152 -0.0441 -0.4817 0.3214 -0.2757 0.3003 0.0810 0.0701 0.1014 -0.0660 362. (0.00010) RY*(10) C 19 s( 18.87%)p 1.54( 29.11%)d 2.76( 52.02%) -0.0000 0.0190 -0.1587 0.4038 0.0106 -0.0087 -0.0402 0.0290 0.1073 0.0107 0.1253 0.1846 0.4556 -0.0010 0.0896 -0.1053 0.0218 -0.0353 0.0777 0.0483 0.0360 -0.0247 -0.0118 -0.3109 -0.1933 0.4906 -0.3659 363. (0.00006) RY*(11) C 19 s( 11.25%)p 6.71( 75.43%)d 1.18( 13.32%) 364. (0.00005) RY*(12) C 19 s( 7.52%)p 1.62( 12.16%)d10.68( 80.32%) 365. (0.00005) RY*(13) C 19 s( 17.57%)p 2.26( 39.80%)d 2.43( 42.63%) 366. (0.00002) RY*(14) C 19 s( 46.08%)p 0.60( 27.51%)d 0.57( 26.40%) 367. (0.00002) RY*(15) C 19 s( 5.97%)p 8.99( 53.73%)d 6.75( 40.30%) 368. (0.00002) RY*(16) C 19 s( 4.18%)p20.78( 86.84%)d 2.15( 8.98%) 369. (0.00000) RY*(17) C 19 s( 87.78%)p 0.09( 7.78%)d 0.05( 4.45%) 370. (0.00000) RY*(18) C 19 s( 0.38%)p 8.61( 3.24%)d99.99( 96.39%) 371. (0.00000) RY*(19) C 19 s( 0.25%)p99.99( 97.37%)d 9.66( 2.38%) 372. (0.00001) RY*(20) C 19 s( 1.46%)p34.58( 50.54%)d32.83( 47.99%) 373. (0.00000) RY*(21) C 19 s( 0.29%)p30.53( 8.88%)d99.99( 90.83%) 374. (0.00000) RY*(22) C 19 s( 0.25%)p11.15( 2.84%)d99.99( 96.90%) 375. (0.00655) RY*( 1) C 20 s( 0.18%)p99.99( 89.82%)d56.57( 10.00%) 0.0000 -0.0215 0.0320 -0.0162 0.0044 -0.0055 0.0349 0.0263 0.0239 0.0324 -0.9385 -0.0608 -0.0326 -0.0030 0.0948 0.0058 0.0027 0.0013 0.0306 0.0200 -0.0415 -0.0046 0.0259 -0.0991 0.2906 0.0423 -0.0146 376. (0.00218) RY*( 2) C 20 s( 0.27%)p99.99( 99.54%)d 0.71( 0.19%) -0.0000 -0.0006 0.0504 -0.0098 -0.0080 0.0477 0.9560 0.1224 -0.2214 0.0022 0.0301 0.0056 -0.0138 -0.0056 -0.1145 -0.0151 0.0276 -0.0282 0.0141 0.0049 -0.0075 0.0067 -0.0022 -0.0035 0.0135 0.0223 -0.0103 377. (0.00090) RY*( 3) C 20 s( 0.59%)p99.99( 79.12%)d34.62( 20.30%) -0.0000 0.0004 0.0759 0.0007 0.0097 -0.0014 0.0969 -0.0210 0.0133 -0.0026 0.0784 -0.0205 0.0196 -0.0114 0.8556 -0.1707 0.1136 0.0486 -0.0122 0.0404 0.0499 0.4089 -0.1512 0.0028 -0.0066 -0.0779 0.0123 378. (0.00075) RY*( 4) C 20 s( 57.26%)p 0.11( 6.39%)d 0.63( 36.35%) -0.0000 0.0085 0.7549 -0.0470 0.0213 -0.0024 -0.0274 0.0964 0.0747 -0.0145 -0.1211 0.0341 0.1668 0.0022 -0.0592 0.0030 -0.0302 0.1180 -0.1724 -0.0558 0.0025 0.0194 -0.0153 0.4557 -0.2863 0.1327 -0.0941 379. (0.00056) RY*( 5) C 20 s( 0.99%)p43.38( 42.81%)d56.95( 56.20%) 0.0000 -0.0028 -0.0626 0.0731 0.0243 -0.0043 0.0150 0.5684 0.3000 -0.0005 0.0827 0.0258 -0.0087 0.0009 -0.0021 -0.0774 -0.0346 0.2991 -0.6095 -0.0079 0.0690 -0.0445 0.0877 -0.1726 0.2245 -0.0731 0.0324 380. (0.00035) RY*( 6) C 20 s( 0.04%)p64.05( 2.55%)d99.99( 97.41%) 0.0000 -0.0022 0.0078 0.0095 0.0155 -0.0017 0.0119 0.0366 0.0231 -0.0006 0.0244 -0.0172 0.0042 -0.0068 0.1147 0.0964 -0.0069 -0.1086 -0.0697 -0.7013 -0.6449 -0.0442 -0.0215 -0.1054 -0.0468 0.0902 0.1610 381. (0.00017) RY*( 7) C 20 s( 50.59%)p 0.28( 13.96%)d 0.70( 35.45%) -0.0000 -0.0018 0.4385 0.5584 -0.0421 -0.0009 -0.0525 0.0093 -0.0976 -0.0134 0.1761 -0.1569 0.2648 0.0018 -0.0030 0.0365 -0.0013 -0.0855 0.2054 0.0717 -0.0653 -0.0758 0.0492 -0.2685 0.4480 -0.1197 -0.0156 382. (0.00011) RY*( 8) C 20 s( 16.89%)p 0.33( 5.55%)d 4.59( 77.55%) 0.0000 -0.0234 -0.2064 0.3534 0.0301 0.0008 0.0586 -0.0097 0.0735 0.0294 -0.0723 -0.1626 -0.1016 -0.0033 0.0266 0.0521 0.0174 0.0937 0.0516 -0.1299 0.0101 -0.0978 0.0657 0.6167 0.0347 -0.5616 0.1906 383. (0.00008) RY*( 9) C 20 s( 22.88%)p 0.90( 20.60%)d 2.47( 56.52%) 384. (0.00004) RY*(10) C 20 s( 18.47%)p 1.62( 29.93%)d 2.79( 51.60%) 385. (0.00004) RY*(11) C 20 s( 0.07%)p99.99( 65.19%)d99.99( 34.75%) 386. (0.00001) RY*(12) C 20 s( 14.87%)p 0.73( 10.87%)d 4.99( 74.25%) 387. (0.00002) RY*(13) C 20 s( 4.46%)p 7.40( 33.05%)d14.00( 62.48%) 388. (0.00001) RY*(14) C 20 s( 5.20%)p12.61( 65.63%)d 5.61( 29.17%) 389. (0.00000) RY*(15) C 20 s( 0.16%)p99.99( 89.91%)d63.33( 9.93%) 390. (0.00000) RY*(16) C 20 s( 92.47%)p 0.05( 4.42%)d 0.03( 3.10%) 391. (0.00000) RY*(17) C 20 s( 0.07%)p99.99( 20.86%)d99.99( 79.07%) 392. (0.00000) RY*(18) C 20 s( 0.08%)p40.32( 3.18%)d99.99( 96.74%) 393. (0.00001) RY*(19) C 20 s( 12.14%)p 6.92( 84.00%)d 0.32( 3.86%) 394. (0.00001) RY*(20) C 20 s( 0.93%)p54.35( 50.73%)d51.79( 48.34%) 395. (0.00000) RY*(21) C 20 s( 0.05%)p99.99( 76.73%)d99.99( 23.23%) 396. (0.00000) RY*(22) C 20 s( 1.46%)p 3.67( 5.34%)d63.97( 93.20%) 397. (0.00650) RY*( 1) C 21 s( 1.32%)p68.52( 90.27%)d 6.39( 8.41%) 0.0000 -0.0208 0.1097 -0.0211 0.0160 -0.0281 0.8501 -0.0645 0.0331 0.0142 -0.4120 0.0329 -0.0155 0.0016 -0.0526 0.0037 -0.0023 -0.0370 0.2163 0.0089 -0.0054 0.0156 -0.0446 0.0323 -0.1740 0.0443 -0.0180 398. (0.00217) RY*( 2) C 21 s( 0.01%)p 1.00( 99.40%)d 0.01( 0.59%) -0.0000 0.0002 0.0075 0.0063 0.0017 -0.0206 -0.4096 0.0325 0.1027 -0.0432 -0.8609 0.0692 0.2180 0.0067 0.1333 -0.0096 -0.0328 -0.0333 0.0293 0.0088 -0.0082 -0.0012 -0.0009 -0.0478 0.0381 0.0013 -0.0016 399. (0.00085) RY*( 3) C 21 s( 45.74%)p 0.05( 2.34%)d 1.13( 51.92%) -0.0000 0.0077 0.6720 -0.0729 0.0222 0.0103 0.0700 0.0804 -0.0993 -0.0042 -0.0310 0.0030 0.0299 -0.0008 -0.0073 -0.0073 0.0091 0.4654 -0.3430 0.0063 -0.0085 -0.0786 0.0461 -0.3399 0.2192 0.0754 -0.0850 400. (0.00084) RY*( 4) C 21 s( 0.00%)p 1.00( 78.45%)d 0.27( 21.55%) 0.0000 -0.0001 0.0023 -0.0004 0.0014 -0.0010 0.0946 0.0279 0.0113 -0.0007 0.0878 0.0463 0.0095 -0.0109 0.8530 0.1542 0.1145 -0.0217 -0.0114 -0.4050 0.1318 0.1189 -0.1166 -0.0488 0.0118 0.0570 -0.0048 401. (0.00068) RY*( 5) C 21 s( 0.09%)p99.99( 50.53%)d99.99( 49.37%) -0.0000 0.0003 0.0298 -0.0049 -0.0007 -0.0012 0.0365 -0.2803 0.0934 -0.0029 0.0506 -0.5977 0.2156 0.0003 0.0189 0.0968 -0.0259 -0.1645 0.3603 0.0265 -0.0870 -0.0090 -0.0019 -0.2843 0.4976 0.0029 0.0037 402. (0.00037) RY*( 6) C 21 s( 0.02%)p14.94( 0.34%)d99.99( 99.64%) 0.0000 -0.0006 -0.0004 0.0136 0.0063 0.0003 -0.0076 -0.0082 -0.0003 0.0007 -0.0059 -0.0018 -0.0032 0.0078 -0.0555 0.0014 -0.0076 -0.0946 -0.0919 -0.2457 -0.2912 -0.7009 -0.5393 0.0466 0.0047 0.1544 0.1607 403. (0.00016) RY*( 7) C 21 s( 55.23%)p 0.29( 16.14%)d 0.52( 28.62%) -0.0000 -0.0022 0.5351 0.5145 -0.0357 0.0134 -0.1753 -0.1845 -0.2566 -0.0059 0.0922 0.0841 0.1212 -0.0011 0.0091 0.0109 0.0147 -0.1681 0.3683 -0.0181 0.0031 0.0150 -0.0633 0.1063 -0.2916 -0.1460 0.0116 404. (0.00012) RY*( 8) C 21 s( 36.93%)p 0.07( 2.56%)d 1.64( 60.51%) 0.0000 -0.0200 -0.3712 0.4767 0.0623 -0.0281 0.0771 -0.1026 0.0463 0.0130 -0.0426 0.0466 -0.0442 0.0018 -0.0022 0.0087 -0.0020 0.4615 0.0254 -0.0893 0.0338 -0.1572 0.0300 -0.3629 -0.0308 -0.4571 0.1233 405. (0.00006) RY*( 9) C 21 s( 0.08%)p99.99( 76.67%)d99.99( 23.25%) 406. (0.00004) RY*(10) C 21 s( 17.71%)p 3.26( 57.78%)d 1.38( 24.50%) 407. (0.00003) RY*(11) C 21 s( 0.04%)p99.99( 18.43%)d99.99( 81.53%) 408. (0.00001) RY*(12) C 21 s( 16.15%)p 1.48( 23.91%)d 3.71( 59.94%) 409. (0.00000) RY*(13) C 21 s( 12.37%)p 3.67( 45.42%)d 3.41( 42.21%) 410. (0.00000) RY*(14) C 21 s( 92.89%)p 0.06( 5.67%)d 0.02( 1.44%) 411. (0.00000) RY*(15) C 21 s( 0.15%)p99.99( 16.63%)d99.99( 83.22%) 412. (0.00000) RY*(16) C 21 s( 0.52%)p 8.49( 4.44%)d99.99( 95.03%) 413. (0.00000) RY*(17) C 21 s( 2.40%)p33.90( 81.21%)d 6.85( 16.40%) 414. (0.00000) RY*(18) C 21 s( 0.11%)p20.35( 2.33%)d99.99( 97.56%) 415. (0.00000) RY*(19) C 21 s( 17.03%)p 1.63( 27.78%)d 3.24( 55.19%) 416. (0.00000) RY*(20) C 21 s( 0.01%)p 1.00( 99.22%)d 0.01( 0.78%) 417. (0.00000) RY*(21) C 21 s( 0.04%)p99.99( 99.48%)d13.21( 0.48%) 418. (0.00000) RY*(22) C 21 s( 1.29%)p 0.91( 1.17%)d75.69( 97.54%) 419. (0.00634) RY*( 1) C 22 s( 0.15%)p99.99( 89.07%)d72.09( 10.78%) 0.0000 -0.0213 0.0301 -0.0113 0.0034 -0.0269 0.7665 0.0690 0.0363 -0.0174 0.5254 0.0243 0.0093 0.0041 -0.1384 -0.0119 -0.0063 0.0988 -0.2876 -0.0037 0.0373 -0.0016 0.0179 0.0210 -0.0983 0.0529 -0.0269 420. (0.00218) RY*( 2) C 22 s( 0.04%)p99.99( 99.76%)d 5.53( 0.20%) 0.0000 -0.0000 -0.0113 -0.0012 0.0153 -0.0268 -0.5413 -0.0564 0.1377 0.0396 0.7973 0.0845 -0.1931 -0.0006 -0.0047 -0.0008 0.0072 -0.0015 0.0043 0.0002 -0.0063 -0.0055 0.0077 -0.0283 0.0242 -0.0183 0.0117 421. (0.00080) RY*( 3) C 22 s( 1.95%)p39.25( 76.73%)d10.91( 21.32%) -0.0000 0.0017 0.1392 -0.0119 0.0060 0.0030 -0.0786 0.0257 -0.0235 0.0037 -0.0609 -0.0081 -0.0363 0.0142 -0.8418 0.1798 -0.1164 -0.0222 0.0299 0.2847 -0.1739 0.3013 -0.0325 -0.0369 0.0275 -0.0790 0.0167 422. (0.00073) RY*( 4) C 22 s( 48.57%)p 0.29( 14.05%)d 0.77( 37.38%) -0.0000 0.0070 0.6934 -0.0667 0.0205 0.0076 0.1163 0.1096 -0.0309 0.0101 0.0606 -0.2264 -0.1944 -0.0047 0.1364 -0.0319 0.0392 -0.3623 0.1899 0.0235 -0.0324 -0.0217 -0.0007 -0.2587 0.3425 0.1126 -0.0863 423. (0.00056) RY*( 5) C 22 s( 5.12%)p 8.20( 41.99%)d10.32( 52.89%) -0.0000 0.0058 0.2245 -0.0149 -0.0237 0.0045 0.0642 -0.3434 -0.2193 -0.0013 0.0806 0.4569 0.1840 -0.0018 0.0146 -0.0189 0.0035 -0.3198 0.3600 0.0449 0.0317 0.0319 -0.1294 0.1653 -0.4764 0.1204 -0.0861 424. (0.00034) RY*( 6) C 22 s( 0.15%)p 6.20( 0.91%)d99.99( 98.95%) -0.0000 -0.0000 0.0197 0.0306 0.0118 -0.0006 -0.0206 0.0087 0.0071 0.0004 -0.0122 -0.0198 -0.0128 -0.0096 -0.0507 -0.0626 0.0352 0.0287 -0.0766 0.5612 0.2642 -0.5364 -0.5299 0.1292 0.1029 -0.0264 0.0398 425. (0.00019) RY*( 7) C 22 s( 55.90%)p 0.26( 14.70%)d 0.53( 29.39%) -0.0000 -0.0015 0.4382 0.6046 -0.0388 0.0088 -0.1583 0.0715 -0.3010 0.0085 -0.0649 0.1123 -0.0734 -0.0021 0.0474 0.0152 0.0380 0.2099 -0.4349 -0.0497 0.0141 -0.0121 0.0828 0.0850 -0.1718 -0.1196 -0.0045 426. (0.00011) RY*( 8) C 22 s( 26.26%)p 0.13( 3.48%)d 2.68( 70.26%) 0.0000 -0.0183 -0.2764 0.4301 0.0302 -0.0216 0.0951 0.0606 0.1248 -0.0201 0.0233 0.0480 0.0353 0.0047 -0.0249 -0.0204 -0.0214 -0.6082 -0.0105 -0.0073 0.0499 -0.0536 0.0087 -0.3057 -0.0203 -0.4657 0.1280 427. (0.00005) RY*( 9) C 22 s( 23.67%)p 1.39( 32.95%)d 1.83( 43.38%) 428. (0.00004) RY*(10) C 22 s( 0.49%)p99.99( 50.81%)d98.95( 48.69%) 429. (0.00002) RY*(11) C 22 s( 8.48%)p 7.11( 60.31%)d 3.68( 31.21%) 430. (0.00003) RY*(12) C 22 s( 2.54%)p17.19( 43.69%)d21.16( 53.77%) 431. (0.00002) RY*(13) C 22 s( 3.00%)p13.31( 39.90%)d19.05( 57.10%) 432. (0.00000) RY*(14) C 22 s( 5.93%)p12.37( 73.39%)d 3.49( 20.68%) 433. (0.00000) RY*(15) C 22 s( 0.56%)p41.99( 23.52%)d99.99( 75.92%) 434. (0.00000) RY*(16) C 22 s( 0.86%)p17.87( 15.30%)d97.87( 83.84%) 435. (0.00001) RY*(17) C 22 s( 20.38%)p 0.51( 10.47%)d 3.39( 69.15%) 436. (0.00000) RY*(18) C 22 s( 0.49%)p25.86( 12.66%)d99.99( 86.85%) 437. (0.00000) RY*(19) C 22 s( 0.99%)p88.32( 87.00%)d12.19( 12.01%) 438. (0.00000) RY*(20) C 22 s( 0.27%)p99.99( 95.39%)d16.06( 4.34%) 439. (0.00000) RY*(21) C 22 s( 92.31%)p 0.06( 5.64%)d 0.02( 2.05%) 440. (0.00000) RY*(22) C 22 s( 2.01%)p 4.21( 8.45%)d44.60( 89.54%) 441. (0.00654) RY*( 1) C 23 s( 0.14%)p99.99( 92.57%)d51.35( 7.28%) 0.0000 -0.0192 0.0218 0.0220 0.0097 0.0024 -0.2360 -0.0343 0.0148 -0.0263 0.9292 -0.0321 0.0209 0.0027 -0.0535 0.0109 0.0002 -0.0073 0.0528 0.0128 -0.0361 -0.0085 0.0196 -0.0594 0.2537 0.0120 0.0078 442. (0.00283) RY*( 2) C 23 s( 0.63%)p99.99( 94.82%)d 7.21( 4.55%) 0.0000 -0.0100 0.0751 -0.0016 0.0237 0.0321 0.9202 -0.1308 -0.0960 -0.0043 0.1811 -0.0822 0.0138 -0.0033 -0.1852 -0.0055 0.0029 -0.0250 0.1076 0.0234 -0.0227 0.0377 -0.0229 -0.0911 0.0722 0.1137 -0.0620 443. (0.00100) RY*( 3) C 23 s( 35.75%)p 1.10( 39.24%)d 0.70( 25.01%) -0.0000 0.0070 0.5967 0.0003 0.0373 -0.0107 -0.1219 -0.0389 0.0628 0.0104 0.0116 0.0522 -0.0990 0.0051 -0.5754 -0.1578 -0.0564 0.1473 -0.0420 -0.0821 0.0942 0.2606 -0.1019 0.3005 -0.1975 0.0225 -0.0536 444. (0.00093) RY*( 4) C 23 s( 25.98%)p 1.85( 48.17%)d 0.99( 25.85%) -0.0000 0.0025 0.5089 -0.0229 0.0185 -0.0079 0.1212 -0.0799 0.0242 0.0085 0.1337 0.0718 -0.0709 -0.0069 0.6278 0.1834 0.0630 0.1084 -0.0506 -0.0216 -0.0643 -0.2590 0.0702 0.3391 -0.2221 0.0535 -0.0177 445. (0.00057) RY*( 5) C 23 s( 5.11%)p 9.16( 46.82%)d 9.41( 48.07%) -0.0000 0.0025 0.2131 0.0754 0.0008 -0.0132 -0.1077 -0.4866 0.4372 0.0103 -0.1389 0.0219 0.0219 0.0010 0.0529 0.0496 -0.0541 -0.3567 0.5429 0.0697 -0.0486 0.0304 -0.0544 -0.1698 0.1361 0.0014 -0.0161 446. (0.00036) RY*( 6) C 23 s( 0.24%)p 5.74( 1.39%)d99.99( 98.37%) 0.0000 -0.0003 -0.0346 0.0350 -0.0015 0.0031 0.0170 0.0113 0.0212 -0.0007 0.0170 0.0125 0.0141 0.0091 -0.0145 0.0215 0.1079 0.0414 0.0583 0.7262 0.6150 -0.0695 0.0731 0.1616 0.0301 -0.1294 -0.1381 447. (0.00032) RY*( 7) C 23 s( 9.37%)p 3.39( 31.76%)d 6.28( 58.86%) 0.0000 -0.0011 -0.2151 0.2161 0.0279 0.0208 0.0424 0.3203 0.2179 -0.0092 0.0990 -0.3872 0.0673 -0.0018 -0.0229 0.0115 -0.0176 -0.4767 0.1013 -0.0026 -0.1099 0.0769 -0.0139 0.4706 -0.2931 0.1091 -0.1166 448. (0.00023) RY*( 8) C 23 s( 14.34%)p 2.31( 33.08%)d 3.67( 52.57%) -0.0000 0.0158 0.3714 0.0316 0.0654 -0.0037 -0.0723 0.3789 0.1413 0.0192 -0.1181 -0.3793 0.0084 -0.0008 0.0533 -0.0291 -0.0074 -0.0002 -0.1657 0.1444 -0.0141 -0.0685 0.0624 -0.4084 0.2477 0.4290 -0.2377 449. (0.00014) RY*( 9) C 23 s( 0.19%)p99.99( 57.74%)d99.99( 42.07%) 0.0000 -0.0019 -0.0063 0.0426 -0.0025 -0.0030 -0.0377 0.0368 0.0033 -0.0017 -0.0602 0.0585 0.0120 0.0011 -0.4308 0.5991 -0.1514 0.0355 0.0671 -0.0091 -0.1204 -0.5165 0.3589 0.0624 0.0158 0.0242 -0.0106 450. (0.00014) RY*(10) C 23 s( 27.81%)p 1.56( 43.26%)d 1.04( 28.93%) -0.0000 -0.0160 0.0529 0.5199 -0.0694 -0.0099 -0.0223 -0.1890 -0.1661 -0.0094 -0.0978 -0.5548 -0.2145 0.0030 0.0249 -0.0156 0.0661 0.2486 0.0241 -0.0913 -0.0301 -0.0441 0.0129 0.1065 0.2659 -0.3606 0.0583 451. (0.00007) RY*(11) C 23 s( 15.36%)p 2.84( 43.57%)d 2.67( 41.07%) 452. (0.00005) RY*(12) C 23 s( 22.53%)p 1.61( 36.32%)d 1.83( 41.15%) 453. (0.00003) RY*(13) C 23 s( 10.17%)p 1.69( 17.22%)d 7.14( 72.60%) 454. (0.00003) RY*(14) C 23 s( 1.17%)p28.07( 32.84%)d56.40( 65.99%) 455. (0.00001) RY*(15) C 23 s( 7.43%)p10.71( 79.60%)d 1.74( 12.96%) 456. (0.00000) RY*(16) C 23 s( 0.20%)p99.99( 24.96%)d99.99( 74.84%) 457. (0.00000) RY*(17) C 23 s( 0.07%)p99.99( 97.77%)d29.18( 2.15%) 458. (0.00000) RY*(18) C 23 s( 0.21%)p27.85( 5.77%)d99.99( 94.02%) 459. (0.00000) RY*(19) C 23 s( 90.06%)p 0.07( 6.12%)d 0.04( 3.82%) 460. (0.00001) RY*(20) C 23 s( 27.66%)p 0.55( 15.22%)d 2.06( 57.12%) 461. (0.00000) RY*(21) C 23 s( 4.51%)p11.30( 50.95%)d 9.88( 44.54%) 462. (0.00000) RY*(22) C 23 s( 1.16%)p 0.82( 0.95%)d84.48( 97.89%) 463. (0.00108) RY*( 1) H 24 s( 97.34%)p 0.03( 2.66%) -0.0020 0.9866 0.0014 -0.1565 -0.0245 0.0391 464. (0.00020) RY*( 2) H 24 s( 81.24%)p 0.23( 18.76%) 0.0060 -0.0157 0.9012 0.0343 -0.2968 0.3135 465. (0.00017) RY*( 3) H 24 s( 7.56%)p12.22( 92.44%) 0.0025 0.0284 0.2735 -0.0275 -0.1727 -0.9454 466. (0.00007) RY*( 4) H 24 s( 5.02%)p18.93( 94.98%) 467. (0.00004) RY*( 5) H 24 s( 8.88%)p10.26( 91.12%) 468. (0.00054) RY*( 1) H 25 s( 98.69%)p 0.01( 1.31%) -0.0029 0.9934 -0.0074 0.1050 0.0360 -0.0275 469. (0.00020) RY*( 2) H 25 s( 0.02%)p99.99( 99.98%) -0.0000 0.0118 -0.0036 0.1155 0.0918 0.9890 470. (0.00016) RY*( 3) H 25 s( 93.02%)p 0.08( 6.98%) 0.0044 0.0354 0.9638 -0.1977 -0.1702 0.0420 471. (0.00004) RY*( 4) H 25 s( 2.92%)p33.28( 97.08%) 472. (0.00004) RY*( 5) H 25 s( 5.40%)p17.52( 94.60%) 473. (0.00046) RY*( 1) H 26 s( 97.52%)p 0.03( 2.48%) 0.0036 0.9874 0.0135 -0.1401 0.0711 0.0122 474. (0.00020) RY*( 2) H 26 s( 0.01%)p99.99( 99.99%) 0.0001 0.0028 0.0108 -0.1166 -0.1001 -0.9881 475. (0.00015) RY*( 3) H 26 s( 94.37%)p 0.06( 5.63%) 0.0040 -0.0512 0.9701 -0.2101 0.1079 0.0243 476. (0.00005) RY*( 4) H 26 s( 1.55%)p63.53( 98.45%) 477. (0.00004) RY*( 5) H 26 s( 6.60%)p14.15( 93.40%) 478. (0.00055) RY*( 1) H 27 s( 98.67%)p 0.01( 1.33%) 0.0029 0.9933 0.0072 -0.0404 0.1072 -0.0146 479. (0.00020) RY*( 2) H 27 s( 0.29%)p99.99( 99.71%) 0.0003 -0.0099 0.0529 -0.1071 -0.0868 -0.9890 480. (0.00016) RY*( 3) H 27 s( 92.60%)p 0.08( 7.40%) 0.0045 -0.0353 0.9616 0.0122 0.2705 0.0267 481. (0.00005) RY*( 4) H 27 s( 0.18%)p99.99( 99.82%) 482. (0.00004) RY*( 5) H 27 s( 8.31%)p11.03( 91.69%) 483. (0.00068) RY*( 1) H 28 s( 99.08%)p 0.01( 0.92%) -0.0017 0.9954 -0.0012 -0.0722 0.0548 0.0312 484. (0.00020) RY*( 2) H 28 s( 10.91%)p 8.16( 89.09%) 0.0002 0.0214 0.3296 -0.1449 -0.0424 -0.9317 485. (0.00014) RY*( 3) H 28 s( 82.18%)p 0.22( 17.82%) 0.0050 -0.0008 0.9065 0.2477 0.2060 0.2728 486. (0.00006) RY*( 4) H 28 s( 2.56%)p38.07( 97.44%) 487. (0.00004) RY*( 5) H 28 s( 5.31%)p17.83( 94.69%) 488. (0.00082) RY*( 1) H 29 s( 99.96%)p 0.00( 0.04%) -0.0012 0.9998 0.0025 0.0044 0.0169 0.0116 489. (0.00026) RY*( 2) H 29 s( 23.64%)p 3.23( 76.36%) 0.0006 -0.0089 0.4861 -0.0284 -0.1325 0.8633 490. (0.00015) RY*( 3) H 29 s( 66.71%)p 0.50( 33.29%) 0.0060 -0.0045 0.8167 -0.0039 0.4200 -0.3956 491. (0.00013) RY*( 4) H 29 s( 0.07%)p99.99( 99.93%) -0.0033 0.0071 0.0261 -0.9900 -0.1220 -0.0659 492. (0.00007) RY*( 5) H 29 s( 9.66%)p 9.35( 90.34%) 493. (0.02397) BD*( 1) C 1 - C 2 ( 50.25%) 0.7089* C 1 s( 35.55%)p 1.81( 64.32%)d 0.00( 0.14%) 0.0000 0.5961 0.0110 -0.0017 0.0010 0.7038 -0.0220 -0.0082 0.0009 -0.3793 -0.0036 0.0056 -0.0028 -0.0588 -0.0003 0.0006 -0.0007 -0.0213 -0.0087 -0.0028 -0.0009 0.0045 -0.0010 0.0061 0.0063 -0.0269 0.0021 ( 49.75%) -0.7054* C 2 s( 39.85%)p 1.51( 60.10%)d 0.00( 0.05%) 0.0001 0.6313 0.0022 -0.0009 -0.0005 -0.6913 -0.0034 0.0063 0.0021 0.3496 -0.0034 -0.0060 0.0010 0.0281 -0.0027 -0.0011 0.0009 -0.0110 0.0096 -0.0017 0.0009 0.0004 0.0005 0.0104 -0.0024 -0.0114 -0.0041 494. (0.28285) BD*( 2) C 1 - C 2 ( 38.34%) 0.6192* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0013 -0.0022 0.0007 0.0003 -0.0101 -0.0004 0.0002 -0.0002 0.1367 0.0041 -0.0010 0.0015 -0.9900 -0.0210 -0.0180 -0.0018 0.0013 0.0003 -0.0078 -0.0027 0.0135 0.0029 0.0006 0.0008 0.0029 0.0006 ( 61.66%) -0.7853* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0040 0.0031 -0.0010 0.0001 0.0096 -0.0032 -0.0018 0.0000 0.1058 0.0037 0.0006 0.0002 -0.9938 -0.0055 -0.0172 -0.0059 -0.0026 0.0006 0.0202 -0.0006 -0.0129 -0.0016 -0.0030 -0.0014 -0.0029 -0.0007 495. (0.04050) BD*( 1) C 1 - C 16 ( 49.27%) 0.7019* C 1 s( 33.84%)p 1.95( 66.02%)d 0.00( 0.13%) 0.0000 -0.5817 -0.0023 0.0017 -0.0007 0.7088 -0.0158 -0.0095 -0.0014 0.3939 0.0088 -0.0064 0.0013 0.0464 0.0014 -0.0008 0.0006 -0.0221 -0.0073 -0.0021 -0.0007 -0.0043 0.0013 -0.0046 -0.0051 0.0268 -0.0033 ( 50.73%) -0.7123* C 16 s( 36.70%)p 1.72( 63.26%)d 0.00( 0.04%) -0.0001 -0.6058 -0.0080 0.0002 -0.0002 -0.6975 -0.0072 0.0067 0.0035 -0.3805 -0.0005 0.0069 -0.0002 -0.0319 0.0022 0.0007 -0.0007 -0.0139 0.0084 -0.0016 0.0009 -0.0001 -0.0003 -0.0090 0.0007 0.0091 0.0035 496. (0.01338) BD*( 1) C 1 - H 29 ( 39.44%) 0.6280* C 1 s( 30.47%)p 2.28( 69.48%)d 0.00( 0.04%) 0.0005 -0.5519 0.0103 -0.0029 0.0016 0.0130 -0.0015 0.0002 0.0000 -0.8255 0.0064 0.0026 0.0030 -0.1149 0.0032 -0.0023 0.0004 -0.0011 0.0002 -0.0000 -0.0001 -0.0049 -0.0027 0.0123 0.0117 0.0108 0.0029 ( 60.56%) -0.7782* H 29 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0016 -0.0006 0.0006 0.0192 0.0040 497. (0.03709) BD*( 1) C 2 - C 3 ( 50.53%) 0.7109* C 2 s( 34.86%)p 1.87( 65.10%)d 0.00( 0.04%) 0.0001 0.5904 0.0063 0.0012 0.0007 0.7215 0.0208 -0.0074 -0.0022 0.3574 0.0196 -0.0062 0.0009 0.0427 0.0028 -0.0011 0.0001 0.0129 -0.0061 0.0017 -0.0004 0.0001 -0.0003 0.0118 -0.0028 -0.0068 0.0018 ( 49.47%) -0.7033* C 3 s( 31.02%)p 2.22( 68.91%)d 0.00( 0.07%) 0.0000 0.5569 0.0053 0.0018 0.0003 -0.7460 -0.0153 0.0068 0.0018 -0.3603 -0.0025 0.0021 0.0006 -0.0496 0.0003 0.0002 0.0000 0.0125 0.0108 0.0033 0.0003 -0.0016 0.0019 0.0077 0.0089 -0.0173 -0.0029 498. (0.02003) BD*( 1) C 2 - O 14 ( 66.73%) 0.8169* C 2 s( 25.14%)p 2.97( 74.74%)d 0.00( 0.12%) -0.0001 0.5011 -0.0166 0.0002 -0.0002 0.0198 -0.0116 0.0014 -0.0039 -0.8576 0.0503 0.0111 0.0017 -0.0930 0.0082 0.0009 -0.0005 -0.0004 0.0057 0.0011 0.0014 0.0059 -0.0013 -0.0207 0.0162 -0.0204 -0.0013 ( 33.27%) -0.5768* O 14 s( 34.66%)p 1.88( 65.02%)d 0.01( 0.32%) -0.0000 0.5887 0.0040 -0.0062 0.0001 0.0068 -0.0025 -0.0008 0.0018 0.8019 -0.0130 0.0001 -0.0006 0.0836 -0.0009 -0.0000 -0.0002 -0.0151 -0.0006 -0.0016 0.0000 0.0105 0.0006 -0.0449 -0.0031 -0.0289 -0.0015 499. (0.02267) BD*( 1) C 3 - C 4 ( 48.52%) 0.6966* C 3 s( 34.24%)p 1.92( 65.69%)d 0.00( 0.07%) -0.0000 -0.5852 0.0007 -0.0003 0.0001 -0.6519 -0.0054 0.0038 -0.0009 0.4633 -0.0126 -0.0018 0.0006 -0.1303 0.0026 0.0011 -0.0010 0.0061 0.0146 -0.0055 -0.0029 0.0047 0.0017 -0.0003 -0.0046 0.0185 0.0019 ( 51.48%) -0.7175* C 4 s( 34.91%)p 1.86( 64.98%)d 0.00( 0.11%) -0.0001 -0.5908 0.0029 0.0006 -0.0019 0.6655 -0.0179 -0.0108 0.0005 -0.4281 -0.0152 0.0094 -0.0030 0.1512 -0.0000 -0.0024 0.0004 0.0165 0.0100 -0.0076 -0.0012 0.0074 -0.0001 -0.0012 -0.0047 0.0239 -0.0034 500. (0.36832) BD*( 2) C 3 - C 4 ( 47.02%) 0.6857* C 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 -0.0035 -0.0004 -0.0000 0.0001 0.1185 0.0015 0.0020 0.0000 -0.1148 -0.0013 -0.0015 0.0000 -0.9861 -0.0050 -0.0150 -0.0023 0.0003 -0.0020 -0.0070 -0.0075 0.0013 0.0033 -0.0009 0.0015 -0.0025 -0.0023 ( 52.98%) -0.7279* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0054 -0.0005 -0.0001 0.0000 0.1357 0.0023 0.0034 0.0013 -0.1285 0.0003 -0.0017 -0.0005 -0.9820 -0.0064 -0.0180 -0.0033 0.0035 0.0007 0.0054 0.0035 -0.0166 -0.0033 0.0011 0.0001 0.0046 0.0017 501. (0.02313) BD*( 1) C 3 - C 8 ( 48.53%) 0.6967* C 3 s( 34.64%)p 1.89( 65.30%)d 0.00( 0.07%) 0.0000 -0.5885 0.0070 0.0016 -0.0001 -0.0583 -0.0134 0.0002 0.0002 -0.8009 0.0122 0.0075 -0.0010 0.0883 -0.0051 -0.0012 0.0010 0.0007 -0.0022 -0.0030 0.0018 0.0049 0.0023 0.0052 0.0152 0.0185 0.0022 ( 51.47%) -0.7174* C 8 s( 35.41%)p 1.82( 64.43%)d 0.00( 0.16%) -0.0001 -0.5950 0.0032 -0.0020 0.1124 -0.0271 0.0004 -0.0019 0.7879 -0.0001 -0.0123 0.0019 -0.1001 -0.0050 0.0018 -0.0006 -0.0011 -0.0027 -0.0054 0.0027 0.0102 0.0008 0.0147 0.0134 0.0324 -0.0020 502. (0.01491) BD*( 1) C 4 - C 5 ( 49.81%) 0.7058* C 4 s( 36.06%)p 1.77( 63.84%)d 0.00( 0.10%) -0.0000 -0.6002 0.0195 0.0001 0.0004 -0.7278 0.0321 0.0075 0.0000 -0.3219 -0.0298 0.0077 -0.0011 -0.0551 0.0080 0.0002 0.0002 -0.0165 -0.0073 -0.0044 0.0008 0.0020 -0.0024 -0.0055 -0.0078 0.0235 -0.0032 ( 50.19%) -0.7084* C 5 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) -0.0001 -0.5980 0.0098 0.0007 -0.0008 0.7107 0.0010 0.0133 0.0020 0.3628 -0.0438 0.0014 -0.0009 0.0485 0.0057 0.0016 0.0003 -0.0109 -0.0087 -0.0065 0.0013 0.0022 -0.0028 -0.0153 -0.0052 0.0248 -0.0039 503. (0.01383) BD*( 1) C 4 - H 13 ( 38.54%) 0.6208* C 4 s( 28.90%)p 2.46( 71.06%)d 0.00( 0.04%) -0.0004 0.5373 0.0183 0.0008 -0.0012 -0.0810 -0.0024 0.0027 0.0019 -0.8336 -0.0109 -0.0014 0.0030 0.0949 0.0023 0.0013 0.0001 0.0057 0.0015 -0.0010 -0.0003 -0.0038 -0.0013 -0.0138 -0.0103 -0.0091 -0.0031 ( 61.46%) -0.7840* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0017 0.0007 0.0036 0.0205 -0.0016 504. (0.01641) BD*( 1) C 5 - C 6 ( 49.99%) 0.7071* C 5 s( 35.68%)p 1.80( 64.20%)d 0.00( 0.11%) -0.0000 -0.5972 0.0144 0.0009 0.0004 -0.1058 0.0416 0.0038 0.0015 -0.7882 0.0158 -0.0125 -0.0005 0.0863 0.0036 0.0021 0.0003 0.0020 -0.0037 -0.0037 0.0028 0.0081 -0.0002 0.0179 0.0096 0.0240 -0.0039 ( 50.01%) -0.7072* C 6 s( 35.74%)p 1.79( 64.15%)d 0.00( 0.11%) -0.0000 -0.5977 0.0112 0.0015 -0.0000 0.0496 0.0385 -0.0063 0.0023 0.7921 -0.0221 -0.0111 0.0008 -0.0969 0.0079 0.0007 0.0002 -0.0083 -0.0002 -0.0027 0.0025 0.0067 0.0003 0.0160 0.0105 0.0250 -0.0044 505. (0.32391) BD*( 2) C 5 - C 6 ( 49.33%) 0.7023* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0003 -0.0003 -0.0003 -0.0001 0.1313 0.0021 -0.0021 0.0003 -0.1254 -0.0020 0.0017 -0.0001 -0.9830 -0.0157 0.0151 -0.0020 0.0030 0.0007 0.0093 0.0000 -0.0123 -0.0058 0.0004 0.0006 0.0050 0.0014 ( 50.67%) -0.7119* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0005 -0.0002 -0.0000 -0.0000 0.1297 0.0023 0.0020 0.0003 -0.1280 -0.0025 -0.0021 -0.0003 -0.9828 -0.0173 -0.0154 -0.0017 -0.0000 -0.0006 0.0116 0.0011 0.0118 0.0058 -0.0030 -0.0009 0.0001 -0.0011 506. (0.01418) BD*( 1) C 5 - H 12 ( 39.48%) 0.6283* C 5 s( 28.42%)p 2.52( 71.53%)d 0.00( 0.04%) 0.0004 -0.5328 -0.0200 -0.0013 0.0005 -0.6810 -0.0129 0.0021 0.0017 0.4777 0.0090 -0.0015 -0.0013 -0.1521 -0.0030 0.0005 0.0004 0.0143 0.0096 -0.0041 -0.0026 0.0029 0.0017 -0.0051 -0.0035 0.0065 0.0035 ( 60.52%) -0.7779* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0006 -0.0009 0.0165 -0.0119 0.0037 507. (0.01642) BD*( 1) C 6 - C 7 ( 50.11%) 0.7079* C 6 s( 35.62%)p 1.80( 64.27%)d 0.00( 0.11%) 0.0000 0.5967 -0.0110 0.0003 0.0000 -0.6301 -0.0077 0.0116 -0.0016 0.4719 -0.0438 -0.0026 -0.0007 -0.1444 0.0048 0.0020 -0.0001 -0.0132 -0.0106 0.0091 0.0006 -0.0061 -0.0001 0.0106 0.0020 -0.0239 0.0045 ( 49.89%) -0.7063* C 7 s( 35.71%)p 1.80( 64.18%)d 0.00( 0.11%) 0.0000 0.5975 -0.0094 0.0005 0.0012 0.6621 -0.0362 0.0064 -0.0003 -0.4235 -0.0241 -0.0106 -0.0022 0.1484 -0.0014 0.0023 0.0003 -0.0168 -0.0089 0.0082 0.0008 -0.0081 0.0007 0.0014 0.0050 -0.0241 0.0051 508. (0.01383) BD*( 1) C 6 - H 11 ( 39.57%) 0.6290* C 6 s( 28.52%)p 2.51( 71.44%)d 0.00( 0.05%) 0.0004 -0.5337 -0.0186 -0.0013 0.0000 -0.7622 -0.0153 -0.0024 0.0016 -0.3608 -0.0075 -0.0004 0.0003 -0.0539 -0.0010 -0.0003 0.0002 -0.0137 -0.0075 -0.0010 -0.0009 -0.0017 -0.0009 -0.0108 -0.0065 0.0066 0.0044 ( 60.43%) -0.7774* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0009 0.0184 0.0086 0.0013 509. (0.01557) BD*( 1) C 7 - C 8 ( 50.04%) 0.7074* C 7 s( 35.88%)p 1.78( 64.01%)d 0.00( 0.10%) 0.0001 0.5987 -0.0206 -0.0011 -0.0003 -0.7308 0.0384 -0.0093 -0.0018 -0.3174 -0.0248 -0.0090 -0.0010 -0.0542 0.0087 0.0001 -0.0002 0.0150 0.0082 0.0043 -0.0010 -0.0029 0.0032 0.0053 0.0085 -0.0239 0.0040 ( 49.96%) -0.7068* C 8 s( 35.86%)p 1.78( 63.94%)d 0.01( 0.21%) 0.0001 0.5988 0.0008 0.0018 0.7112 0.0071 -0.0111 0.0015 0.3585 -0.0501 0.0002 -0.0013 0.0474 0.0073 -0.0013 0.0005 0.0118 0.0096 0.0092 -0.0012 -0.0062 0.0038 0.0118 0.0088 -0.0382 0.0046 510. (0.30782) BD*( 2) C 7 - C 8 ( 49.20%) 0.7015* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0007 -0.0001 0.0006 0.0001 0.1322 0.0027 -0.0023 0.0000 -0.1382 -0.0032 0.0023 0.0000 -0.9810 -0.0210 0.0173 -0.0023 -0.0004 0.0001 0.0076 0.0047 0.0134 0.0037 -0.0030 -0.0011 -0.0020 0.0007 ( 50.80%) -0.7127* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0009 -0.0008 0.0001 0.1366 0.0026 0.0009 0.0002 -0.1432 -0.0025 -0.0036 -0.0005 -0.9798 -0.0103 -0.0199 -0.0016 -0.0026 -0.0010 -0.0123 -0.0093 0.0037 -0.0022 -0.0003 0.0019 -0.0038 -0.0018 511. (0.01405) BD*( 1) C 7 - H 10 ( 39.52%) 0.6286* C 7 s( 28.33%)p 2.53( 71.63%)d 0.00( 0.04%) 0.0004 -0.5316 -0.0256 -0.0006 0.0007 -0.0795 0.0003 0.0024 -0.0005 -0.8356 -0.0160 0.0015 0.0029 0.1074 0.0023 0.0002 -0.0005 -0.0034 -0.0010 -0.0001 0.0012 0.0040 0.0018 0.0136 0.0106 0.0100 0.0016 ( 60.48%) -0.7777* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0009 0.0008 0.0206 -0.0028 512. (0.01460) BD*( 1) C 8 - H 9 ( 39.68%) 0.6299* C 8 s( 28.33%)p 2.53( 71.62%)d 0.00( 0.06%) -0.0003 0.5322 0.0021 -0.0030 -0.6787 -0.0097 0.0015 0.0026 0.4780 -0.0012 -0.0009 -0.0009 -0.1640 0.0002 -0.0009 0.0003 -0.0090 -0.0127 0.0056 0.0030 -0.0042 -0.0019 0.0070 0.0036 -0.0136 -0.0014 ( 60.32%) -0.7767* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0005 0.0159 -0.0114 0.0045 513. (0.09505) BD*( 1) O 14 - H 15 ( 20.76%) 0.4556* O 14 s( 24.52%)p 3.06( 75.08%)d 0.02( 0.40%) -0.0002 0.4952 0.0011 -0.0021 -0.0003 -0.7908 0.0030 0.0133 0.0015 -0.3529 0.0214 -0.0042 0.0000 -0.0153 0.0025 0.0003 -0.0003 0.0004 0.0018 -0.0027 0.0003 0.0001 -0.0004 0.0548 -0.0002 -0.0308 0.0017 ( 79.24%) -0.8902* H 15 s( 99.91%)p 0.00( 0.09%) 0.9992 0.0247 -0.0013 0.0300 -0.0017 -0.0004 514. (0.01316) BD*( 1) C 16 - O 17 ( 65.35%) 0.8084* C 16 s( 28.52%)p 2.50( 71.36%)d 0.00( 0.11%) 0.0000 -0.5333 0.0291 0.0007 0.0014 0.0015 -0.0041 -0.0012 -0.0018 0.8412 -0.0581 -0.0106 -0.0001 0.0497 -0.0081 -0.0017 0.0001 0.0005 0.0019 0.0009 0.0007 -0.0046 0.0001 0.0213 -0.0146 0.0207 0.0036 ( 34.65%) -0.5887* O 17 s( 39.72%)p 1.51( 59.90%)d 0.01( 0.38%) -0.0000 -0.6302 0.0001 0.0080 0.0002 0.0040 -0.0025 -0.0017 0.0005 -0.7668 0.0166 -0.0034 0.0012 -0.1032 0.0016 -0.0006 0.0003 -0.0034 0.0001 -0.0004 0.0001 -0.0119 -0.0007 0.0521 0.0037 0.0307 0.0019 515. (0.33828) BD*( 2) C 16 - O 17 ( 72.96%) 0.8542* C 16 s( 0.03%)p99.99( 99.85%)d 4.71( 0.13%) 0.0000 -0.0161 0.0032 0.0000 0.0009 0.0063 -0.0012 0.0030 -0.0002 -0.0695 -0.0065 -0.0037 -0.0009 0.9962 0.0178 0.0243 0.0137 0.0007 0.0003 0.0026 0.0059 -0.0338 0.0070 -0.0020 0.0009 -0.0054 0.0010 ( 27.04%) -0.5200* O 17 s( 0.03%)p99.99( 99.68%)d 9.41( 0.29%) -0.0000 -0.0175 0.0007 0.0006 -0.0000 0.0009 0.0006 0.0010 -0.0002 -0.1190 0.0009 -0.0008 0.0001 0.9911 -0.0115 0.0130 -0.0016 -0.0005 -0.0001 0.0091 -0.0008 0.0517 0.0008 0.0068 0.0001 0.0100 0.0001 516. (0.05564) BD*( 1) C 16 - C 18 ( 51.22%) 0.7157* C 16 s( 34.62%)p 1.89( 65.34%)d 0.00( 0.04%) 0.0001 0.5883 0.0100 0.0009 0.0006 -0.7157 -0.0167 0.0067 0.0026 0.3726 0.0185 -0.0063 0.0012 0.0401 0.0027 -0.0012 0.0000 -0.0152 0.0048 -0.0018 0.0004 0.0003 -0.0003 0.0098 -0.0025 -0.0064 0.0012 ( 48.78%) -0.6985* C 18 s( 30.81%)p 2.24( 69.12%)d 0.00( 0.07%) -0.0000 0.5551 0.0064 0.0000 0.0006 0.7403 0.0173 -0.0078 -0.0026 -0.3748 -0.0051 0.0022 0.0009 -0.0466 0.0000 0.0003 0.0000 -0.0138 -0.0103 -0.0029 -0.0003 -0.0006 0.0016 0.0101 0.0076 -0.0149 -0.0024 517. (0.02298) BD*( 1) C 18 - C 19 ( 49.05%) 0.7003* C 18 s( 34.91%)p 1.86( 65.03%)d 0.00( 0.06%) 0.0000 -0.5908 0.0071 -0.0003 0.0003 0.0398 0.0149 0.0001 0.0001 -0.8031 0.0089 0.0056 -0.0004 0.0585 -0.0038 -0.0008 0.0005 0.0002 0.0017 0.0020 -0.0013 0.0037 0.0016 0.0086 0.0152 0.0177 0.0023 ( 50.95%) -0.7138* C 19 s( 35.55%)p 1.81( 64.35%)d 0.00( 0.10%) -0.0000 -0.5962 0.0033 -0.0001 -0.0018 -0.1018 0.0241 -0.0004 0.0017 0.7910 -0.0055 -0.0138 0.0022 -0.0812 -0.0032 0.0015 -0.0005 -0.0013 0.0031 0.0029 -0.0021 0.0061 0.0001 0.0165 0.0107 0.0240 -0.0032 518. (0.37001) BD*( 2) C 18 - C 19 ( 47.98%) 0.6927* C 18 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.01%) -0.0000 0.0044 -0.0022 -0.0005 -0.0004 -0.1066 0.0002 -0.0004 -0.0004 -0.0808 -0.0005 -0.0017 0.0002 -0.9908 0.0001 -0.0133 -0.0032 -0.0020 -0.0001 0.0024 0.0029 -0.0073 -0.0082 0.0005 0.0019 -0.0003 0.0014 ( 52.02%) -0.7213* C 19 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 0.0036 -0.0017 0.0004 -0.0001 -0.1123 -0.0009 -0.0004 0.0001 -0.1131 -0.0019 -0.0022 -0.0011 -0.9868 -0.0112 -0.0183 -0.0030 0.0022 0.0009 0.0060 0.0016 0.0142 0.0048 -0.0017 0.0000 -0.0038 -0.0011 519. (0.02210) BD*( 1) C 18 - C 23 ( 48.72%) 0.6980* C 18 s( 34.19%)p 1.92( 65.74%)d 0.00( 0.06%) 0.0000 -0.5847 0.0043 0.0000 0.0001 0.6617 0.0013 -0.0044 0.0006 0.4549 -0.0166 -0.0019 0.0005 -0.1109 0.0028 0.0009 -0.0007 -0.0069 -0.0144 0.0045 0.0023 0.0032 0.0014 -0.0024 -0.0052 0.0179 0.0018 ( 51.28%) -0.7161* C 23 s( 34.92%)p 1.86( 64.97%)d 0.00( 0.11%) -0.0001 -0.5909 0.0037 0.0007 -0.0018 -0.6732 0.0180 0.0106 -0.0005 -0.4269 -0.0161 0.0091 -0.0030 0.1160 -0.0000 -0.0019 0.0004 -0.0173 -0.0097 0.0063 0.0010 0.0058 -0.0000 -0.0012 -0.0052 0.0248 -0.0034 520. (0.01558) BD*( 1) C 19 - C 20 ( 49.68%) 0.7049* C 19 s( 36.07%)p 1.77( 63.83%)d 0.00( 0.10%) -0.0000 -0.6003 0.0174 0.0004 0.0002 0.7076 0.0015 -0.0105 0.0011 -0.3660 0.0426 -0.0000 0.0009 -0.0409 -0.0041 0.0010 -0.0004 0.0089 0.0094 0.0050 -0.0009 0.0019 -0.0023 -0.0135 -0.0059 0.0239 -0.0037 ( 50.32%) -0.7093* C 20 s( 35.72%)p 1.80( 64.16%)d 0.00( 0.12%) -0.0001 -0.5976 0.0111 0.0001 -0.0006 -0.7284 0.0339 -0.0089 -0.0006 0.3264 0.0289 0.0095 0.0021 0.0481 -0.0068 -0.0001 -0.0001 0.0177 0.0068 0.0038 -0.0007 0.0019 -0.0023 -0.0067 -0.0078 0.0257 -0.0044 521. (0.01486) BD*( 1) C 19 - H 28 ( 39.74%) 0.6304* C 19 s( 28.24%)p 2.54( 71.71%)d 0.00( 0.04%) 0.0004 -0.5312 -0.0168 0.0000 0.0015 -0.6885 -0.0113 0.0026 0.0025 -0.4752 -0.0018 -0.0021 0.0010 0.1309 0.0006 0.0013 -0.0003 -0.0125 -0.0103 0.0041 0.0022 0.0025 0.0016 -0.0078 -0.0023 0.0090 0.0028 ( 60.26%) -0.7763* H 28 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0011 -0.0007 0.0166 0.0120 -0.0036 522. (0.01635) BD*( 1) C 20 - C 21 ( 49.90%) 0.7064* C 20 s( 35.73%)p 1.80( 64.16%)d 0.00( 0.11%) -0.0001 -0.5976 0.0129 0.0005 0.0004 0.6703 -0.0387 0.0068 -0.0008 0.4196 0.0226 0.0107 0.0016 -0.1189 0.0019 -0.0019 -0.0001 -0.0173 -0.0089 0.0066 0.0007 0.0063 -0.0004 -0.0011 -0.0054 0.0242 -0.0043 ( 50.10%) -0.7078* C 21 s( 35.71%)p 1.80( 64.18%)d 0.00( 0.11%) -0.0000 -0.5974 0.0118 0.0003 -0.0003 -0.6385 -0.0073 0.0122 -0.0014 -0.4673 0.0440 0.0026 0.0009 0.1165 -0.0036 -0.0017 0.0000 -0.0141 -0.0101 0.0076 0.0002 0.0049 0.0001 -0.0107 -0.0021 0.0246 -0.0051 523. (0.32694) BD*( 2) C 20 - C 21 ( 48.91%) 0.6994* C 20 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0003 -0.0004 0.0007 0.0001 -0.1112 -0.0019 0.0016 -0.0001 -0.1019 -0.0015 0.0017 -0.0001 -0.9881 -0.0169 0.0154 -0.0020 0.0021 0.0008 0.0032 0.0044 0.0146 0.0043 -0.0014 0.0001 -0.0034 -0.0015 ( 51.09%) -0.7147* C 21 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0005 -0.0002 -0.0000 0.0000 -0.1094 -0.0020 -0.0018 -0.0003 -0.0976 -0.0019 -0.0018 -0.0003 -0.9888 -0.0170 -0.0154 -0.0023 -0.0014 -0.0009 -0.0161 -0.0050 0.0015 -0.0030 -0.0020 -0.0003 0.0028 0.0016 524. (0.01408) BD*( 1) C 20 - H 27 ( 39.57%) 0.6291* C 20 s( 28.42%)p 2.52( 71.53%)d 0.00( 0.04%) 0.0004 -0.5328 -0.0198 -0.0003 0.0002 0.0653 0.0005 -0.0004 0.0003 -0.8394 -0.0164 0.0017 0.0020 0.0791 0.0016 -0.0001 -0.0003 0.0017 0.0017 -0.0007 -0.0004 0.0028 0.0016 0.0162 0.0098 0.0065 0.0042 ( 60.43%) -0.7774* H 27 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0006 -0.0009 -0.0012 0.0203 -0.0020 525. (0.01668) BD*( 1) C 21 - C 22 ( 49.97%) 0.7069* C 21 s( 35.73%)p 1.80( 64.15%)d 0.00( 0.11%) -0.0000 -0.5977 0.0114 0.0008 -0.0003 -0.0366 -0.0392 0.0056 -0.0016 0.7952 -0.0214 -0.0113 0.0005 -0.0748 0.0064 0.0005 0.0001 0.0076 -0.0002 0.0023 -0.0021 0.0051 0.0001 0.0164 0.0101 0.0251 -0.0050 ( 50.03%) -0.7073* C 22 s( 35.58%)p 1.81( 64.31%)d 0.00( 0.11%) -0.0000 -0.5963 0.0138 -0.0001 0.0005 0.0933 -0.0416 -0.0039 -0.0015 -0.7925 0.0167 -0.0121 0.0001 0.0645 0.0031 0.0016 0.0002 -0.0025 0.0036 0.0031 -0.0023 0.0062 -0.0002 0.0182 0.0095 0.0245 -0.0042 526. (0.01389) BD*( 1) C 21 - H 26 ( 39.60%) 0.6293* C 21 s( 28.43%)p 2.52( 71.52%)d 0.00( 0.05%) -0.0004 0.5329 0.0192 0.0010 -0.0006 -0.7591 -0.0148 -0.0020 0.0015 0.3693 0.0074 0.0010 -0.0007 0.0479 0.0009 0.0001 -0.0001 -0.0134 -0.0078 -0.0011 -0.0008 0.0013 0.0007 0.0102 0.0062 -0.0068 -0.0044 ( 60.40%) -0.7772* H 26 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0009 0.0186 -0.0091 -0.0012 527. (0.01497) BD*( 1) C 22 - C 23 ( 50.11%) 0.7079* C 22 s( 35.85%)p 1.79( 64.04%)d 0.00( 0.11%) 0.0001 0.5987 -0.0095 -0.0007 0.0006 0.7063 0.0015 0.0135 0.0017 -0.3707 0.0437 -0.0011 0.0009 -0.0440 -0.0044 -0.0014 -0.0002 -0.0110 -0.0088 -0.0055 0.0011 -0.0015 0.0022 0.0152 0.0048 -0.0248 0.0042 ( 49.89%) -0.7063* C 23 s( 36.06%)p 1.77( 63.84%)d 0.00( 0.10%) 0.0000 0.6001 -0.0203 0.0001 -0.0000 -0.7257 0.0320 0.0072 -0.0001 0.3271 0.0304 -0.0080 0.0011 0.0520 -0.0063 -0.0002 -0.0001 -0.0168 -0.0075 -0.0038 0.0005 -0.0011 0.0019 0.0055 0.0076 -0.0237 0.0032 528. (0.29145) BD*( 2) C 22 - C 23 ( 48.16%) 0.6940* C 22 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0004 -0.0006 -0.0003 -0.0002 -0.1111 -0.0027 0.0020 -0.0003 -0.0938 -0.0018 0.0012 -0.0003 -0.9889 -0.0190 0.0172 -0.0032 -0.0021 -0.0001 -0.0158 -0.0048 -0.0039 0.0017 -0.0017 -0.0004 0.0037 0.0008 ( 51.84%) -0.7200* C 23 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0007 -0.0013 0.0001 0.0000 -0.1123 -0.0021 -0.0029 -0.0005 -0.0908 -0.0005 -0.0013 -0.0002 -0.9891 -0.0104 -0.0189 -0.0022 -0.0019 0.0007 0.0064 0.0064 -0.0168 -0.0026 0.0024 0.0009 0.0008 -0.0005 529. (0.01442) BD*( 1) C 22 - H 25 ( 39.51%) 0.6286* C 22 s( 28.45%)p 2.51( 71.51%)d 0.00( 0.04%) -0.0004 0.5330 0.0194 0.0003 -0.0002 -0.6909 -0.0135 0.0019 0.0014 -0.4716 -0.0085 0.0008 0.0012 0.1226 0.0024 -0.0003 -0.0003 0.0153 0.0091 -0.0034 -0.0021 -0.0023 -0.0013 0.0059 0.0034 -0.0063 -0.0039 ( 60.49%) -0.7777* H 25 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 0.0009 0.0164 0.0117 -0.0030 530. (0.01489) BD*( 1) C 23 - H 24 ( 38.37%) 0.6194* C 23 s( 28.91%)p 2.46( 71.05%)d 0.00( 0.04%) -0.0004 0.5373 0.0188 0.0005 -0.0015 0.0711 0.0005 -0.0028 -0.0023 -0.8370 -0.0113 -0.0011 0.0030 0.0683 0.0023 0.0010 0.0002 -0.0049 -0.0015 0.0008 0.0002 -0.0030 -0.0008 -0.0143 -0.0099 -0.0094 -0.0031 ( 61.63%) -0.7851* H 24 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0020 0.0006 -0.0039 0.0207 -0.0008 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 93.3 331.3 94.4 330.6 1.3 88.1 153.6 2.7 2. BD ( 2) C 1 - C 2 93.3 331.3 7.8 274.2 89.0 6.2 267.6 89.5 3. BD ( 1) C 1 - C 16 92.8 210.5 -- -- -- 87.8 28.3 2.3 6. BD ( 1) C 2 - O 14 95.9 271.9 96.1 270.4 1.5 84.0 89.6 2.3 8. BD ( 2) C 3 - C 4 80.0 325.7 9.5 136.0 89.4 10.8 137.6 89.3 9. BD ( 1) C 3 - C 8 96.8 83.8 96.0 84.8 1.2 -- -- -- 10. BD ( 1) C 4 - C 5 86.2 25.4 86.5 26.6 1.3 94.0 203.7 1.7 12. BD ( 1) C 5 - C 6 96.6 84.4 96.7 85.7 1.3 -- -- -- 13. BD ( 2) C 5 - C 6 96.6 84.4 10.5 136.3 90.1 169.5 315.3 89.9 15. BD ( 1) C 6 - C 7 100.5 145.3 -- -- -- 79.2 323.9 1.3 17. BD ( 1) C 7 - C 8 93.6 205.2 93.3 206.6 1.4 86.0 23.4 1.8 18. BD ( 2) C 7 - C 8 93.6 205.2 11.0 133.6 90.1 168.5 313.1 90.1 20. BD ( 1) C 8 - H 9 101.7 144.3 101.2 145.2 1.0 -- -- -- 21. BD ( 1) O 14 - H 15 90.7 197.2 90.9 203.5 6.2 -- -- -- 22. BD ( 1) C 16 - O 17 95.4 269.8 93.0 270.4 2.5 82.3 90.0 2.3 23. BD ( 2) C 16 - O 17 95.4 269.8 175.6 95.7 89.0 173.2 91.1 88.6 24. BD ( 1) C 16 - C 18 86.8 151.6 -- -- -- 93.2 333.2 1.6 25. BD ( 1) C 18 - C 19 95.0 95.2 93.9 94.0 1.6 83.9 275.6 1.2 26. BD ( 2) C 18 - C 19 95.0 95.2 172.3 217.7 89.1 170.9 226.2 89.0 28. BD ( 1) C 19 - C 20 86.9 154.1 86.7 155.3 1.2 93.0 332.5 1.6 30. BD ( 1) C 20 - C 21 81.5 214.1 81.4 215.5 1.3 -- -- -- 31. BD ( 2) C 20 - C 21 81.5 214.1 171.3 222.4 89.9 171.5 221.8 89.9 33. BD ( 1) C 21 - C 22 85.0 274.7 -- -- -- 95.0 93.4 1.3 35. BD ( 1) C 22 - C 23 93.4 334.1 93.6 335.7 1.6 86.6 152.9 1.1 36. BD ( 2) C 22 - C 23 93.4 334.1 8.4 40.2 90.0 8.4 38.2 90.2 38. BD ( 1) C 23 - H 24 85.5 275.5 85.2 274.5 1.1 -- -- -- 56. LP ( 1) O 14 -- -- 94.9 322.0 -- -- -- -- 57. LP ( 2) O 14 -- -- 174.0 102.9 -- -- -- -- 58. LP ( 1) O 17 -- -- 94.9 240.6 -- -- -- -- 59. LP ( 2) O 17 -- -- 91.1 348.1 -- -- -- -- 494. BD*( 2) C 1 - C 2 93.3 331.3 7.8 274.2 89.0 6.2 267.6 89.5 500. BD*( 2) C 3 - C 4 80.0 325.7 9.5 136.0 89.4 10.8 137.6 89.3 505. BD*( 2) C 5 - C 6 96.6 84.4 10.5 136.3 90.1 169.5 315.3 89.9 510. BD*( 2) C 7 - C 8 93.6 205.2 11.0 133.6 90.1 168.5 313.1 90.1 515. BD*( 2) C 16 - O 17 95.4 269.8 175.6 95.7 89.0 173.2 91.1 88.6 518. BD*( 2) C 18 - C 19 95.0 95.2 172.3 217.7 89.1 170.9 226.2 89.0 523. BD*( 2) C 20 - C 21 81.5 214.1 171.3 222.4 89.9 171.5 221.8 89.9 528. BD*( 2) C 22 - C 23 93.4 334.1 8.4 40.2 90.0 8.4 38.2 90.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 /105. RY*( 2) C 3 2.10 2.01 0.058 1. BD ( 1) C 1 - C 2 /287. RY*( 1) C 16 1.38 1.84 0.045 1. BD ( 1) C 1 - C 2 /294. RY*( 8) C 16 0.55 3.61 0.040 1. BD ( 1) C 1 - C 2 /495. BD*( 1) C 1 - C 16 2.72 1.23 0.052 1. BD ( 1) C 1 - C 2 /496. BD*( 1) C 1 - H 29 1.49 1.17 0.037 1. BD ( 1) C 1 - C 2 /497. BD*( 1) C 2 - C 3 2.88 1.19 0.052 1. BD ( 1) C 1 - C 2 /498. BD*( 1) C 2 - O 14 0.71 1.13 0.025 1. BD ( 1) C 1 - C 2 /499. BD*( 1) C 3 - C 4 1.84 1.28 0.043 1. BD ( 1) C 1 - C 2 /516. BD*( 1) C 16 - C 18 2.49 1.17 0.049 2. BD ( 2) C 1 - C 2 /260. RY*( 1) O 14 1.29 0.77 0.030 2. BD ( 2) C 1 - C 2 /489. RY*( 2) H 29 3.72 1.25 0.065 2. BD ( 2) C 1 - C 2 /492. RY*( 5) H 29 0.68 2.88 0.042 2. BD ( 2) C 1 - C 2 /494. BD*( 2) C 1 - C 2 4.70 0.29 0.033 2. BD ( 2) C 1 - C 2 /500. BD*( 2) C 3 - C 4 10.09 0.30 0.050 2. BD ( 2) C 1 - C 2 /515. BD*( 2) C 16 - O 17 34.41 0.27 0.087 2. BD ( 2) C 1 - C 2 /527. BD*( 1) C 22 - C 23 0.56 0.95 0.022 2. BD ( 2) C 1 - C 2 /529. BD*( 1) C 22 - H 25 1.16 0.89 0.031 2. BD ( 2) C 1 - C 2 /530. BD*( 1) C 23 - H 24 3.07 1.64 0.067 3. BD ( 1) C 1 - C 16 / 82. RY*( 1) C 2 1.42 1.86 0.046 3. BD ( 1) C 1 - C 16 / 89. RY*( 8) C 2 0.58 3.57 0.041 3. BD ( 1) C 1 - C 16 /288. RY*( 2) C 16 0.58 2.22 0.032 3. BD ( 1) C 1 - C 16 /310. RY*( 2) O 17 0.67 1.81 0.031 3. BD ( 1) C 1 - C 16 /332. RY*( 2) C 18 2.03 1.97 0.057 3. BD ( 1) C 1 - C 16 /493. BD*( 1) C 1 - C 2 2.82 1.26 0.053 3. BD ( 1) C 1 - C 16 /496. BD*( 1) C 1 - H 29 1.13 1.12 0.032 3. BD ( 1) C 1 - C 16 /497. BD*( 1) C 2 - C 3 3.68 1.14 0.058 3. BD ( 1) C 1 - C 16 /514. BD*( 1) C 16 - O 17 1.05 1.21 0.032 3. BD ( 1) C 1 - C 16 /516. BD*( 1) C 16 - C 18 1.34 1.12 0.035 3. BD ( 1) C 1 - C 16 /519. BD*( 1) C 18 - C 23 1.96 1.25 0.044 3. BD ( 1) C 1 - C 16 /530. BD*( 1) C 23 - H 24 0.68 2.05 0.033 4. BD ( 1) C 1 - H 29 / 79. RY*( 20) C 1 0.71 18.99 0.104 4. BD ( 1) C 1 - H 29 / 82. RY*( 1) C 2 0.54 1.70 0.027 4. BD ( 1) C 1 - H 29 / 83. RY*( 2) C 2 2.06 2.13 0.060 4. BD ( 1) C 1 - H 29 / 89. RY*( 8) C 2 0.57 3.41 0.040 4. BD ( 1) C 1 - H 29 /288. RY*( 2) C 16 1.88 2.06 0.056 4. BD ( 1) C 1 - H 29 /489. RY*( 2) H 29 0.90 1.50 0.033 4. BD ( 1) C 1 - H 29 /493. BD*( 1) C 1 - C 2 1.34 1.10 0.034 4. BD ( 1) C 1 - H 29 /495. BD*( 1) C 1 - C 16 0.51 1.03 0.020 4. BD ( 1) C 1 - H 29 /498. BD*( 1) C 2 - O 14 6.36 0.93 0.069 4. BD ( 1) C 1 - H 29 /514. BD*( 1) C 16 - O 17 4.36 1.06 0.061 5. BD ( 1) C 2 - C 3 / 60. RY*( 1) C 1 1.44 2.15 0.050 5. BD ( 1) C 2 - C 3 /126. RY*( 1) C 4 1.44 1.99 0.048 5. BD ( 1) C 2 - C 3 /214. RY*( 1) C 8 1.01 1.90 0.039 5. BD ( 1) C 2 - C 3 /493. BD*( 1) C 1 - C 2 2.87 1.24 0.053 5. BD ( 1) C 2 - C 3 /495. BD*( 1) C 1 - C 16 2.09 1.17 0.044 5. BD ( 1) C 2 - C 3 /499. BD*( 1) C 3 - C 4 2.30 1.22 0.047 5. BD ( 1) C 2 - C 3 /501. BD*( 1) C 3 - C 8 2.42 1.21 0.048 5. BD ( 1) C 2 - C 3 /502. BD*( 1) C 4 - C 5 2.03 1.24 0.045 5. BD ( 1) C 2 - C 3 /509. BD*( 1) C 7 - C 8 1.95 1.24 0.044 5. BD ( 1) C 2 - C 3 /513. BD*( 1) O 14 - H 15 1.88 1.04 0.040 6. BD ( 1) C 2 - O 14 / 82. RY*( 1) C 2 0.77 2.13 0.036 6. BD ( 1) C 2 - O 14 /105. RY*( 2) C 3 0.80 2.23 0.038 6. BD ( 1) C 2 - O 14 /493. BD*( 1) C 1 - C 2 1.24 1.53 0.039 6. BD ( 1) C 2 - O 14 /496. BD*( 1) C 1 - H 29 1.49 1.39 0.041 6. BD ( 1) C 2 - O 14 /497. BD*( 1) C 2 - C 3 0.55 1.40 0.025 6. BD ( 1) C 2 - O 14 /501. BD*( 1) C 3 - C 8 1.63 1.49 0.044 7. BD ( 1) C 3 - C 4 / 82. RY*( 1) C 2 1.75 1.87 0.051 7. BD ( 1) C 3 - C 4 / 88. RY*( 7) C 2 0.53 3.13 0.037 7. BD ( 1) C 3 - C 4 /148. RY*( 1) C 5 1.42 1.95 0.047 7. BD ( 1) C 3 - C 4 /149. RY*( 2) C 5 1.43 2.05 0.049 7. BD ( 1) C 3 - C 4 /214. RY*( 1) C 8 0.97 1.93 0.039 7. BD ( 1) C 3 - C 4 /215. RY*( 2) C 8 0.60 2.07 0.032 7. BD ( 1) C 3 - C 4 /493. BD*( 1) C 1 - C 2 2.26 1.27 0.048 7. BD ( 1) C 3 - C 4 /497. BD*( 1) C 2 - C 3 2.10 1.15 0.044 7. BD ( 1) C 3 - C 4 /501. BD*( 1) C 3 - C 8 4.03 1.24 0.063 7. BD ( 1) C 3 - C 4 /502. BD*( 1) C 4 - C 5 2.70 1.27 0.052 7. BD ( 1) C 3 - C 4 /503. BD*( 1) C 4 - H 13 0.98 1.14 0.030 7. BD ( 1) C 3 - C 4 /506. BD*( 1) C 5 - H 12 2.29 1.13 0.045 7. BD ( 1) C 3 - C 4 /512. BD*( 1) C 8 - H 9 2.61 1.13 0.049 8. BD ( 2) C 3 - C 4 /151. RY*( 4) C 5 0.62 0.78 0.022 8. BD ( 2) C 3 - C 4 /216. RY*( 3) C 8 1.06 0.77 0.028 8. BD ( 2) C 3 - C 4 /494. BD*( 2) C 1 - C 2 19.10 0.27 0.066 8. BD ( 2) C 3 - C 4 /505. BD*( 2) C 5 - C 6 19.19 0.28 0.066 8. BD ( 2) C 3 - C 4 /510. BD*( 2) C 7 - C 8 20.61 0.28 0.069 9. BD ( 1) C 3 - C 8 / 82. RY*( 1) C 2 0.83 1.88 0.035 9. BD ( 1) C 3 - C 8 /126. RY*( 1) C 4 0.99 2.02 0.040 9. BD ( 1) C 3 - C 8 /192. RY*( 1) C 7 1.67 1.91 0.051 9. BD ( 1) C 3 - C 8 /193. RY*( 2) C 7 1.05 1.98 0.041 9. BD ( 1) C 3 - C 8 /497. BD*( 1) C 2 - C 3 2.21 1.15 0.045 9. BD ( 1) C 3 - C 8 /498. BD*( 1) C 2 - O 14 1.94 1.10 0.041 9. BD ( 1) C 3 - C 8 /499. BD*( 1) C 3 - C 4 4.11 1.25 0.064 9. BD ( 1) C 3 - C 8 /503. BD*( 1) C 4 - H 13 2.29 1.14 0.046 9. BD ( 1) C 3 - C 8 /509. BD*( 1) C 7 - C 8 3.34 1.27 0.058 9. BD ( 1) C 3 - C 8 /511. BD*( 1) C 7 - H 10 2.28 1.13 0.045 9. BD ( 1) C 3 - C 8 /512. BD*( 1) C 8 - H 9 1.10 1.13 0.032 10. BD ( 1) C 4 - C 5 /104. RY*( 1) C 3 1.86 1.96 0.054 10. BD ( 1) C 4 - C 5 /170. RY*( 1) C 6 1.30 1.97 0.045 10. BD ( 1) C 4 - C 5 /171. RY*( 2) C 6 1.25 2.10 0.046 10. BD ( 1) C 4 - C 5 /497. BD*( 1) C 2 - C 3 3.25 1.16 0.055 10. BD ( 1) C 4 - C 5 /499. BD*( 1) C 3 - C 4 3.20 1.26 0.057 10. BD ( 1) C 4 - C 5 /503. BD*( 1) C 4 - H 13 1.10 1.15 0.032 10. BD ( 1) C 4 - C 5 /504. BD*( 1) C 5 - C 6 2.80 1.27 0.053 10. BD ( 1) C 4 - C 5 /506. BD*( 1) C 5 - H 12 0.97 1.14 0.030 10. BD ( 1) C 4 - C 5 /508. BD*( 1) C 6 - H 11 2.44 1.14 0.047 11. BD ( 1) C 4 - H 13 /104. RY*( 1) C 3 1.32 1.77 0.043 11. BD ( 1) C 4 - H 13 /105. RY*( 2) C 3 0.58 1.79 0.029 11. BD ( 1) C 4 - H 13 /108. RY*( 5) C 3 0.91 3.26 0.049 11. BD ( 1) C 4 - H 13 /148. RY*( 1) C 5 1.24 1.77 0.042 11. BD ( 1) C 4 - H 13 /499. BD*( 1) C 3 - C 4 0.68 1.07 0.024 11. BD ( 1) C 4 - H 13 /501. BD*( 1) C 3 - C 8 4.43 1.06 0.061 11. BD ( 1) C 4 - H 13 /502. BD*( 1) C 4 - C 5 0.76 1.09 0.026 11. BD ( 1) C 4 - H 13 /504. BD*( 1) C 5 - C 6 3.84 1.08 0.058 11. BD ( 1) C 4 - H 13 /506. BD*( 1) C 5 - H 12 0.56 0.95 0.021 12. BD ( 1) C 5 - C 6 /126. RY*( 1) C 4 0.95 2.02 0.039 12. BD ( 1) C 5 - C 6 /127. RY*( 2) C 4 1.86 1.81 0.052 12. BD ( 1) C 5 - C 6 /192. RY*( 1) C 7 1.24 1.91 0.044 12. BD ( 1) C 5 - C 6 /193. RY*( 2) C 7 1.42 1.99 0.048 12. BD ( 1) C 5 - C 6 /502. BD*( 1) C 4 - C 5 2.82 1.28 0.054 12. BD ( 1) C 5 - C 6 /503. BD*( 1) C 4 - H 13 2.42 1.15 0.047 12. BD ( 1) C 5 - C 6 /506. BD*( 1) C 5 - H 12 0.99 1.13 0.030 12. BD ( 1) C 5 - C 6 /507. BD*( 1) C 6 - C 7 2.64 1.27 0.052 12. BD ( 1) C 5 - C 6 /508. BD*( 1) C 6 - H 11 0.94 1.13 0.029 12. BD ( 1) C 5 - C 6 /511. BD*( 1) C 7 - H 10 2.54 1.13 0.048 12. BD ( 1) C 5 - C 6 /530. BD*( 1) C 23 - H 24 0.77 2.07 0.036 13. BD ( 2) C 5 - C 6 /128. RY*( 3) C 4 0.92 0.75 0.026 13. BD ( 2) C 5 - C 6 /194. RY*( 3) C 7 1.34 0.70 0.030 13. BD ( 2) C 5 - C 6 /489. RY*( 2) H 29 0.57 1.23 0.026 13. BD ( 2) C 5 - C 6 /500. BD*( 2) C 3 - C 4 21.68 0.28 0.069 13. BD ( 2) C 5 - C 6 /510. BD*( 2) C 7 - C 8 19.90 0.27 0.067 13. BD ( 2) C 5 - C 6 /527. BD*( 1) C 22 - C 23 0.93 0.93 0.029 13. BD ( 2) C 5 - C 6 /529. BD*( 1) C 22 - H 25 1.81 0.87 0.039 13. BD ( 2) C 5 - C 6 /530. BD*( 1) C 23 - H 24 4.75 1.62 0.086 14. BD ( 1) C 5 - H 12 /126. RY*( 1) C 4 1.51 1.84 0.047 14. BD ( 1) C 5 - H 12 /130. RY*( 5) C 4 0.52 2.39 0.032 14. BD ( 1) C 5 - H 12 /170. RY*( 1) C 6 1.43 1.79 0.045 14. BD ( 1) C 5 - H 12 /499. BD*( 1) C 3 - C 4 3.93 1.07 0.058 14. BD ( 1) C 5 - H 12 /502. BD*( 1) C 4 - C 5 0.64 1.09 0.024 14. BD ( 1) C 5 - H 12 /504. BD*( 1) C 5 - C 6 0.58 1.09 0.022 14. BD ( 1) C 5 - H 12 /507. BD*( 1) C 6 - C 7 3.74 1.08 0.057 15. BD ( 1) C 6 - C 7 /148. RY*( 1) C 5 1.29 1.96 0.045 15. BD ( 1) C 6 - C 7 /149. RY*( 2) C 5 1.37 2.06 0.048 15. BD ( 1) C 6 - C 7 /214. RY*( 1) C 8 1.42 1.94 0.047 15. BD ( 1) C 6 - C 7 /215. RY*( 2) C 8 1.39 2.08 0.048 15. BD ( 1) C 6 - C 7 /504. BD*( 1) C 5 - C 6 2.65 1.27 0.052 15. BD ( 1) C 6 - C 7 /506. BD*( 1) C 5 - H 12 2.52 1.14 0.048 15. BD ( 1) C 6 - C 7 /508. BD*( 1) C 6 - H 11 0.93 1.14 0.029 15. BD ( 1) C 6 - C 7 /509. BD*( 1) C 7 - C 8 2.81 1.27 0.053 15. BD ( 1) C 6 - C 7 /511. BD*( 1) C 7 - H 10 0.99 1.13 0.030 15. BD ( 1) C 6 - C 7 /512. BD*( 1) C 8 - H 9 2.60 1.14 0.049 16. BD ( 1) C 6 - H 11 /148. RY*( 1) C 5 1.52 1.77 0.046 16. BD ( 1) C 6 - H 11 /192. RY*( 1) C 7 1.51 1.73 0.046 16. BD ( 1) C 6 - H 11 /502. BD*( 1) C 4 - C 5 3.74 1.10 0.057 16. BD ( 1) C 6 - H 11 /504. BD*( 1) C 5 - C 6 0.59 1.09 0.023 16. BD ( 1) C 6 - H 11 /507. BD*( 1) C 6 - C 7 0.56 1.09 0.022 16. BD ( 1) C 6 - H 11 /509. BD*( 1) C 7 - C 8 3.77 1.09 0.057 17. BD ( 1) C 7 - C 8 /104. RY*( 1) C 3 1.38 1.96 0.047 17. BD ( 1) C 7 - C 8 /105. RY*( 2) C 3 0.94 1.98 0.039 17. BD ( 1) C 7 - C 8 /170. RY*( 1) C 6 1.31 1.97 0.046 17. BD ( 1) C 7 - C 8 /171. RY*( 2) C 6 1.33 2.10 0.047 17. BD ( 1) C 7 - C 8 /497. BD*( 1) C 2 - C 3 3.57 1.16 0.058 17. BD ( 1) C 7 - C 8 /501. BD*( 1) C 3 - C 8 3.77 1.25 0.061 17. BD ( 1) C 7 - C 8 /507. BD*( 1) C 6 - C 7 2.77 1.27 0.053 17. BD ( 1) C 7 - C 8 /508. BD*( 1) C 6 - H 11 2.45 1.14 0.047 17. BD ( 1) C 7 - C 8 /511. BD*( 1) C 7 - H 10 1.04 1.13 0.031 17. BD ( 1) C 7 - C 8 /512. BD*( 1) C 8 - H 9 1.15 1.14 0.032 18. BD ( 2) C 7 - C 8 /107. RY*( 4) C 3 0.56 1.13 0.025 18. BD ( 2) C 7 - C 8 /172. RY*( 3) C 6 1.18 0.72 0.028 18. BD ( 2) C 7 - C 8 /500. BD*( 2) C 3 - C 4 18.97 0.29 0.066 18. BD ( 2) C 7 - C 8 /505. BD*( 2) C 5 - C 6 20.62 0.28 0.069 19. BD ( 1) C 7 - H 10 /170. RY*( 1) C 6 1.28 1.79 0.043 19. BD ( 1) C 7 - H 10 /214. RY*( 1) C 8 1.16 1.76 0.040 19. BD ( 1) C 7 - H 10 /501. BD*( 1) C 3 - C 8 3.71 1.07 0.056 19. BD ( 1) C 7 - H 10 /504. BD*( 1) C 5 - C 6 3.64 1.09 0.056 19. BD ( 1) C 7 - H 10 /507. BD*( 1) C 6 - C 7 0.58 1.09 0.022 19. BD ( 1) C 7 - H 10 /509. BD*( 1) C 7 - C 8 0.67 1.09 0.024 19. BD ( 1) C 7 - H 10 /512. BD*( 1) C 8 - H 9 0.52 0.95 0.020 20. BD ( 1) C 8 - H 9 /104. RY*( 1) C 3 1.35 1.78 0.044 20. BD ( 1) C 8 - H 9 /192. RY*( 1) C 7 1.18 1.73 0.041 20. BD ( 1) C 8 - H 9 /499. BD*( 1) C 3 - C 4 4.38 1.08 0.061 20. BD ( 1) C 8 - H 9 /501. BD*( 1) C 3 - C 8 0.82 1.07 0.026 20. BD ( 1) C 8 - H 9 /507. BD*( 1) C 6 - C 7 3.81 1.09 0.058 20. BD ( 1) C 8 - H 9 /509. BD*( 1) C 7 - C 8 0.84 1.09 0.027 20. BD ( 1) C 8 - H 9 /511. BD*( 1) C 7 - H 10 0.51 0.95 0.020 21. BD ( 1) O 14 - H 15 / 82. RY*( 1) C 2 2.75 1.89 0.064 21. BD ( 1) O 14 - H 15 /497. BD*( 1) C 2 - C 3 5.77 1.17 0.074 22. BD ( 1) C 16 - O 17 /287. RY*( 1) C 16 1.33 2.12 0.047 22. BD ( 1) C 16 - O 17 /332. RY*( 2) C 18 0.89 2.30 0.041 22. BD ( 1) C 16 - O 17 /495. BD*( 1) C 1 - C 16 1.31 1.52 0.040 22. BD ( 1) C 16 - O 17 /496. BD*( 1) C 1 - H 29 1.22 1.45 0.038 22. BD ( 1) C 16 - O 17 /513. BD*( 1) O 14 - H 15 0.63 1.39 0.027 22. BD ( 1) C 16 - O 17 /516. BD*( 1) C 16 - C 18 1.18 1.46 0.037 22. BD ( 1) C 16 - O 17 /517. BD*( 1) C 18 - C 19 1.46 1.58 0.043 23. BD ( 2) C 16 - O 17 / 62. RY*( 3) C 1 0.89 0.93 0.026 23. BD ( 2) C 16 - O 17 /494. BD*( 2) C 1 - C 2 3.47 0.39 0.035 23. BD ( 2) C 16 - O 17 /518. BD*( 2) C 18 - C 19 4.00 0.40 0.039 24. BD ( 1) C 16 - C 18 / 60. RY*( 1) C 1 1.09 2.13 0.043 24. BD ( 1) C 16 - C 18 /310. RY*( 2) O 17 0.59 1.78 0.029 24. BD ( 1) C 16 - C 18 /353. RY*( 1) C 19 1.08 1.98 0.041 24. BD ( 1) C 16 - C 18 /441. RY*( 1) C 23 1.43 1.98 0.048 24. BD ( 1) C 16 - C 18 /493. BD*( 1) C 1 - C 2 1.66 1.23 0.040 24. BD ( 1) C 16 - C 18 /495. BD*( 1) C 1 - C 16 1.27 1.15 0.034 24. BD ( 1) C 16 - C 18 /514. BD*( 1) C 16 - O 17 0.91 1.18 0.029 24. BD ( 1) C 16 - C 18 /517. BD*( 1) C 18 - C 19 2.31 1.21 0.047 24. BD ( 1) C 16 - C 18 /519. BD*( 1) C 18 - C 23 2.01 1.21 0.044 24. BD ( 1) C 16 - C 18 /520. BD*( 1) C 19 - C 20 2.01 1.22 0.044 24. BD ( 1) C 16 - C 18 /527. BD*( 1) C 22 - C 23 2.69 1.33 0.054 24. BD ( 1) C 16 - C 18 /530. BD*( 1) C 23 - H 24 0.53 2.02 0.029 25. BD ( 1) C 18 - C 19 /288. RY*( 2) C 16 0.83 2.23 0.039 25. BD ( 1) C 18 - C 19 /375. RY*( 1) C 20 1.55 1.95 0.049 25. BD ( 1) C 18 - C 19 /376. RY*( 2) C 20 1.51 2.01 0.049 25. BD ( 1) C 18 - C 19 /441. RY*( 1) C 23 1.10 2.02 0.042 25. BD ( 1) C 18 - C 19 /514. BD*( 1) C 16 - O 17 1.82 1.23 0.042 25. BD ( 1) C 18 - C 19 /516. BD*( 1) C 16 - C 18 1.75 1.14 0.040 25. BD ( 1) C 18 - C 19 /519. BD*( 1) C 18 - C 23 3.97 1.26 0.063 25. BD ( 1) C 18 - C 19 /520. BD*( 1) C 19 - C 20 2.80 1.27 0.053 25. BD ( 1) C 18 - C 19 /521. BD*( 1) C 19 - H 28 1.22 1.13 0.033 25. BD ( 1) C 18 - C 19 /524. BD*( 1) C 20 - H 27 2.22 1.13 0.045 26. BD ( 2) C 18 - C 19 /377. RY*( 3) C 20 0.97 0.72 0.026 26. BD ( 2) C 18 - C 19 /515. BD*( 2) C 16 - O 17 22.81 0.25 0.068 26. BD ( 2) C 18 - C 19 /523. BD*( 2) C 20 - C 21 19.28 0.28 0.066 26. BD ( 2) C 18 - C 19 /528. BD*( 2) C 22 - C 23 19.55 0.29 0.068 27. BD ( 1) C 18 - C 23 /287. RY*( 1) C 16 1.55 1.79 0.047 27. BD ( 1) C 18 - C 23 /353. RY*( 1) C 19 0.80 2.02 0.036 27. BD ( 1) C 18 - C 23 /354. RY*( 2) C 19 0.54 2.12 0.030 27. BD ( 1) C 18 - C 23 /419. RY*( 1) C 22 1.40 1.95 0.047 27. BD ( 1) C 18 - C 23 /420. RY*( 2) C 22 1.46 2.03 0.049 27. BD ( 1) C 18 - C 23 /495. BD*( 1) C 1 - C 16 2.06 1.19 0.044 27. BD ( 1) C 18 - C 23 /516. BD*( 1) C 16 - C 18 1.85 1.13 0.041 27. BD ( 1) C 18 - C 23 /517. BD*( 1) C 18 - C 19 3.84 1.25 0.062 27. BD ( 1) C 18 - C 23 /521. BD*( 1) C 19 - H 28 2.77 1.12 0.050 27. BD ( 1) C 18 - C 23 /527. BD*( 1) C 22 - C 23 2.87 1.37 0.056 27. BD ( 1) C 18 - C 23 /529. BD*( 1) C 22 - H 25 1.62 1.31 0.041 28. BD ( 1) C 19 - C 20 /331. RY*( 1) C 18 0.78 2.09 0.036 28. BD ( 1) C 19 - C 20 /332. RY*( 2) C 18 1.71 1.99 0.052 28. BD ( 1) C 19 - C 20 /397. RY*( 1) C 21 1.22 1.97 0.044 28. BD ( 1) C 19 - C 20 /398. RY*( 2) C 21 1.26 2.03 0.045 28. BD ( 1) C 19 - C 20 /516. BD*( 1) C 16 - C 18 3.56 1.14 0.057 28. BD ( 1) C 19 - C 20 /517. BD*( 1) C 18 - C 19 3.36 1.27 0.058 28. BD ( 1) C 19 - C 20 /521. BD*( 1) C 19 - H 28 1.08 1.14 0.031 28. BD ( 1) C 19 - C 20 /522. BD*( 1) C 20 - C 21 2.79 1.28 0.053 28. BD ( 1) C 19 - C 20 /524. BD*( 1) C 20 - H 27 0.97 1.13 0.030 28. BD ( 1) C 19 - C 20 /526. BD*( 1) C 21 - H 26 2.43 1.14 0.047 29. BD ( 1) C 19 - H 28 /331. RY*( 1) C 18 1.71 1.91 0.051 29. BD ( 1) C 19 - H 28 /336. RY*( 6) C 18 0.57 2.94 0.037 29. BD ( 1) C 19 - H 28 /375. RY*( 1) C 20 1.28 1.77 0.043 29. BD ( 1) C 19 - H 28 /517. BD*( 1) C 18 - C 19 0.71 1.09 0.025 29. BD ( 1) C 19 - H 28 /519. BD*( 1) C 18 - C 23 4.23 1.09 0.060 29. BD ( 1) C 19 - H 28 /520. BD*( 1) C 19 - C 20 0.67 1.10 0.024 29. BD ( 1) C 19 - H 28 /522. BD*( 1) C 20 - C 21 3.81 1.10 0.058 29. BD ( 1) C 19 - H 28 /524. BD*( 1) C 20 - H 27 0.51 0.95 0.020 30. BD ( 1) C 20 - C 21 /353. RY*( 1) C 19 1.21 2.03 0.044 30. BD ( 1) C 20 - C 21 /354. RY*( 2) C 19 1.45 2.13 0.050 30. BD ( 1) C 20 - C 21 /419. RY*( 1) C 22 1.34 1.96 0.046 30. BD ( 1) C 20 - C 21 /420. RY*( 2) C 22 1.30 2.05 0.046 30. BD ( 1) C 20 - C 21 /520. BD*( 1) C 19 - C 20 2.82 1.28 0.054 30. BD ( 1) C 20 - C 21 /521. BD*( 1) C 19 - H 28 2.55 1.14 0.048 30. BD ( 1) C 20 - C 21 /524. BD*( 1) C 20 - H 27 1.00 1.13 0.030 30. BD ( 1) C 20 - C 21 /525. BD*( 1) C 21 - C 22 2.65 1.27 0.052 30. BD ( 1) C 20 - C 21 /526. BD*( 1) C 21 - H 26 0.92 1.14 0.029 30. BD ( 1) C 20 - C 21 /529. BD*( 1) C 22 - H 25 2.13 1.32 0.047 31. BD ( 2) C 20 - C 21 /355. RY*( 3) C 19 0.94 0.75 0.026 31. BD ( 2) C 20 - C 21 /421. RY*( 3) C 22 1.37 0.77 0.032 31. BD ( 2) C 20 - C 21 /518. BD*( 2) C 18 - C 19 21.71 0.28 0.070 31. BD ( 2) C 20 - C 21 /528. BD*( 2) C 22 - C 23 17.98 0.29 0.065 32. BD ( 1) C 20 - H 27 /353. RY*( 1) C 19 1.47 1.85 0.047 32. BD ( 1) C 20 - H 27 /357. RY*( 5) C 19 0.54 2.40 0.032 32. BD ( 1) C 20 - H 27 /397. RY*( 1) C 21 1.44 1.79 0.045 32. BD ( 1) C 20 - H 27 /517. BD*( 1) C 18 - C 19 3.91 1.08 0.058 32. BD ( 1) C 20 - H 27 /520. BD*( 1) C 19 - C 20 0.62 1.09 0.023 32. BD ( 1) C 20 - H 27 /522. BD*( 1) C 20 - C 21 0.58 1.09 0.023 32. BD ( 1) C 20 - H 27 /525. BD*( 1) C 21 - C 22 3.75 1.09 0.057 33. BD ( 1) C 21 - C 22 /375. RY*( 1) C 20 1.22 1.95 0.044 33. BD ( 1) C 21 - C 22 /376. RY*( 2) C 20 1.37 2.02 0.047 33. BD ( 1) C 21 - C 22 /441. RY*( 1) C 23 0.90 2.03 0.038 33. BD ( 1) C 21 - C 22 /442. RY*( 2) C 23 1.88 1.81 0.052 33. BD ( 1) C 21 - C 22 /522. BD*( 1) C 20 - C 21 2.66 1.27 0.052 33. BD ( 1) C 21 - C 22 /524. BD*( 1) C 20 - H 27 2.53 1.13 0.048 33. BD ( 1) C 21 - C 22 /526. BD*( 1) C 21 - H 26 0.93 1.14 0.029 33. BD ( 1) C 21 - C 22 /527. BD*( 1) C 22 - C 23 2.57 1.38 0.053 33. BD ( 1) C 21 - C 22 /529. BD*( 1) C 22 - H 25 0.82 1.32 0.029 33. BD ( 1) C 21 - C 22 /530. BD*( 1) C 23 - H 24 1.41 2.07 0.048 34. BD ( 1) C 21 - H 26 /375. RY*( 1) C 20 1.54 1.77 0.047 34. BD ( 1) C 21 - H 26 /419. RY*( 1) C 22 1.49 1.78 0.046 34. BD ( 1) C 21 - H 26 /520. BD*( 1) C 19 - C 20 3.85 1.09 0.058 34. BD ( 1) C 21 - H 26 /522. BD*( 1) C 20 - C 21 0.56 1.09 0.022 34. BD ( 1) C 21 - H 26 /525. BD*( 1) C 21 - C 22 0.55 1.09 0.022 34. BD ( 1) C 21 - H 26 /527. BD*( 1) C 22 - C 23 3.43 1.20 0.057 35. BD ( 1) C 22 - C 23 /331. RY*( 1) C 18 2.01 2.09 0.058 35. BD ( 1) C 22 - C 23 /397. RY*( 1) C 21 1.22 1.97 0.044 35. BD ( 1) C 22 - C 23 /398. RY*( 2) C 21 1.29 2.03 0.046 35. BD ( 1) C 22 - C 23 /516. BD*( 1) C 16 - C 18 3.08 1.14 0.053 35. BD ( 1) C 22 - C 23 /519. BD*( 1) C 18 - C 23 3.15 1.26 0.056 35. BD ( 1) C 22 - C 23 /525. BD*( 1) C 21 - C 22 2.78 1.27 0.053 35. BD ( 1) C 22 - C 23 /526. BD*( 1) C 21 - H 26 2.46 1.14 0.047 35. BD ( 1) C 22 - C 23 /529. BD*( 1) C 22 - H 25 0.75 1.32 0.028 36. BD ( 2) C 22 - C 23 /400. RY*( 4) C 21 1.02 0.72 0.027 36. BD ( 2) C 22 - C 23 /518. BD*( 2) C 18 - C 19 19.61 0.28 0.066 36. BD ( 2) C 22 - C 23 /523. BD*( 2) C 20 - C 21 21.68 0.28 0.070 37. BD ( 1) C 22 - H 25 /397. RY*( 1) C 21 1.40 1.78 0.045 37. BD ( 1) C 22 - H 25 /441. RY*( 1) C 23 1.57 1.84 0.048 37. BD ( 1) C 22 - H 25 /445. RY*( 5) C 23 0.61 2.66 0.036 37. BD ( 1) C 22 - H 25 /519. BD*( 1) C 18 - C 23 3.88 1.08 0.058 37. BD ( 1) C 22 - H 25 /522. BD*( 1) C 20 - C 21 3.76 1.09 0.057 37. BD ( 1) C 22 - H 25 /525. BD*( 1) C 21 - C 22 0.56 1.08 0.022 37. BD ( 1) C 22 - H 25 /527. BD*( 1) C 22 - C 23 0.60 1.20 0.024 38. BD ( 1) C 23 - H 24 /331. RY*( 1) C 18 1.18 1.90 0.042 38. BD ( 1) C 23 - H 24 /332. RY*( 2) C 18 0.52 1.79 0.027 38. BD ( 1) C 23 - H 24 /333. RY*( 3) C 18 0.58 1.77 0.029 38. BD ( 1) C 23 - H 24 /334. RY*( 4) C 18 0.71 2.21 0.035 38. BD ( 1) C 23 - H 24 /419. RY*( 1) C 22 1.24 1.77 0.042 38. BD ( 1) C 23 - H 24 /517. BD*( 1) C 18 - C 19 4.55 1.07 0.062 38. BD ( 1) C 23 - H 24 /519. BD*( 1) C 18 - C 23 0.76 1.07 0.025 38. BD ( 1) C 23 - H 24 /525. BD*( 1) C 21 - C 22 3.84 1.08 0.057 38. BD ( 1) C 23 - H 24 /527. BD*( 1) C 22 - C 23 0.66 1.19 0.025 39. CR ( 1) C 1 / 82. RY*( 1) C 2 1.43 11.20 0.113 39. CR ( 1) C 1 / 83. RY*( 2) C 2 1.16 11.63 0.104 39. CR ( 1) C 1 /287. RY*( 1) C 16 0.59 11.13 0.073 39. CR ( 1) C 1 /288. RY*( 2) C 16 1.56 11.56 0.120 39. CR ( 1) C 1 /489. RY*( 2) H 29 3.30 11.00 0.170 39. CR ( 1) C 1 /490. RY*( 3) H 29 0.99 11.90 0.097 39. CR ( 1) C 1 /492. RY*( 5) H 29 1.68 12.64 0.130 39. CR ( 1) C 1 /497. BD*( 1) C 2 - C 3 0.90 10.48 0.088 39. CR ( 1) C 1 /498. BD*( 1) C 2 - O 14 0.67 10.42 0.075 39. CR ( 1) C 1 /514. BD*( 1) C 16 - O 17 0.54 10.55 0.068 39. CR ( 1) C 1 /516. BD*( 1) C 16 - C 18 0.63 10.46 0.074 39. CR ( 1) C 1 /530. BD*( 1) C 23 - H 24 2.14 11.39 0.140 40. CR ( 1) C 2 / 61. RY*( 2) C 1 1.06 11.45 0.098 40. CR ( 1) C 2 /104. RY*( 1) C 3 0.95 11.38 0.093 40. CR ( 1) C 2 /493. BD*( 1) C 1 - C 2 0.98 10.70 0.092 40. CR ( 1) C 2 /495. BD*( 1) C 1 - C 16 0.68 10.63 0.076 40. CR ( 1) C 2 /498. BD*( 1) C 2 - O 14 0.63 10.53 0.073 40. CR ( 1) C 2 /499. BD*( 1) C 3 - C 4 0.56 10.68 0.070 40. CR ( 1) C 2 /501. BD*( 1) C 3 - C 8 0.65 10.67 0.075 41. CR ( 1) C 3 / 83. RY*( 2) C 2 1.21 11.65 0.106 41. CR ( 1) C 3 /127. RY*( 2) C 4 1.43 11.16 0.113 41. CR ( 1) C 3 /215. RY*( 2) C 8 1.14 11.43 0.102 41. CR ( 1) C 3 /493. BD*( 1) C 1 - C 2 0.75 10.62 0.080 41. CR ( 1) C 3 /502. BD*( 1) C 4 - C 5 0.64 10.62 0.074 41. CR ( 1) C 3 /509. BD*( 1) C 7 - C 8 0.62 10.61 0.073 42. CR ( 1) C 4 /105. RY*( 2) C 3 1.85 11.31 0.129 42. CR ( 1) C 4 /149. RY*( 2) C 5 1.54 11.39 0.118 42. CR ( 1) C 4 /497. BD*( 1) C 2 - C 3 0.74 10.49 0.080 42. CR ( 1) C 4 /501. BD*( 1) C 3 - C 8 0.84 10.58 0.085 42. CR ( 1) C 4 /504. BD*( 1) C 5 - C 6 0.75 10.60 0.080 43. CR ( 1) C 5 /127. RY*( 2) C 4 1.21 11.15 0.104 43. CR ( 1) C 5 /171. RY*( 2) C 6 1.52 11.43 0.118 43. CR ( 1) C 5 /499. BD*( 1) C 3 - C 4 0.76 10.59 0.081 43. CR ( 1) C 5 /507. BD*( 1) C 6 - C 7 0.69 10.60 0.077 44. CR ( 1) C 6 /149. RY*( 2) C 5 1.48 11.39 0.116 44. CR ( 1) C 6 /193. RY*( 2) C 7 1.61 11.32 0.121 44. CR ( 1) C 6 /502. BD*( 1) C 4 - C 5 0.70 10.61 0.077 44. CR ( 1) C 6 /509. BD*( 1) C 7 - C 8 0.71 10.60 0.078 45. CR ( 1) C 7 /171. RY*( 2) C 6 1.44 11.43 0.114 45. CR ( 1) C 7 /215. RY*( 2) C 8 1.54 11.42 0.118 45. CR ( 1) C 7 /501. BD*( 1) C 3 - C 8 0.74 10.58 0.079 45. CR ( 1) C 7 /504. BD*( 1) C 5 - C 6 0.68 10.60 0.076 46. CR ( 1) C 8 /104. RY*( 1) C 3 1.12 11.30 0.100 46. CR ( 1) C 8 /105. RY*( 2) C 3 1.01 11.32 0.096 46. CR ( 1) C 8 /193. RY*( 2) C 7 1.55 11.32 0.118 46. CR ( 1) C 8 /497. BD*( 1) C 2 - C 3 0.82 10.50 0.084 46. CR ( 1) C 8 /499. BD*( 1) C 3 - C 4 0.80 10.59 0.083 46. CR ( 1) C 8 /507. BD*( 1) C 6 - C 7 0.74 10.60 0.079 47. CR ( 1) O 14 / 82. RY*( 1) C 2 3.24 20.09 0.228 47. CR ( 1) O 14 /282. RY*( 1) H 15 1.30 21.02 0.148 48. CR ( 1) C 16 / 61. RY*( 2) C 1 1.00 11.45 0.096 48. CR ( 1) C 16 /331. RY*( 1) C 18 0.93 11.52 0.093 48. CR ( 1) C 16 /493. BD*( 1) C 1 - C 2 0.51 10.70 0.066 48. CR ( 1) C 16 /517. BD*( 1) C 18 - C 19 0.70 10.69 0.078 49. CR ( 1) O 17 /287. RY*( 1) C 16 5.15 19.97 0.287 49. CR ( 1) O 17 /495. BD*( 1) C 1 - C 16 0.53 19.36 0.092 49. CR ( 1) O 17 /516. BD*( 1) C 16 - C 18 0.50 19.30 0.089 50. CR ( 1) C 18 /288. RY*( 2) C 16 1.11 11.58 0.101 50. CR ( 1) C 18 /354. RY*( 2) C 19 1.07 11.47 0.099 50. CR ( 1) C 18 /442. RY*( 2) C 23 1.47 11.15 0.114 50. CR ( 1) C 18 /495. BD*( 1) C 1 - C 16 0.54 10.54 0.068 50. CR ( 1) C 18 /520. BD*( 1) C 19 - C 20 0.66 10.61 0.075 50. CR ( 1) C 18 /527. BD*( 1) C 22 - C 23 0.61 10.72 0.073 51. CR ( 1) C 19 /331. RY*( 1) C 18 1.06 11.43 0.099 51. CR ( 1) C 19 /332. RY*( 2) C 18 1.13 11.32 0.101 51. CR ( 1) C 19 /376. RY*( 2) C 20 1.66 11.35 0.123 51. CR ( 1) C 19 /516. BD*( 1) C 16 - C 18 0.82 10.48 0.084 51. CR ( 1) C 19 /519. BD*( 1) C 18 - C 23 0.79 10.60 0.082 51. CR ( 1) C 19 /522. BD*( 1) C 20 - C 21 0.73 10.61 0.079 52. CR ( 1) C 20 /354. RY*( 2) C 19 1.56 11.46 0.119 52. CR ( 1) C 20 /398. RY*( 2) C 21 1.49 11.36 0.116 52. CR ( 1) C 20 /517. BD*( 1) C 18 - C 19 0.78 10.60 0.082 52. CR ( 1) C 20 /525. BD*( 1) C 21 - C 22 0.69 10.60 0.077 53. CR ( 1) C 21 /376. RY*( 2) C 20 1.39 11.35 0.112 53. CR ( 1) C 21 /420. RY*( 2) C 22 1.48 11.38 0.116 53. CR ( 1) C 21 /520. BD*( 1) C 19 - C 20 0.73 10.61 0.079 53. CR ( 1) C 21 /527. BD*( 1) C 22 - C 23 0.66 10.72 0.076 54. CR ( 1) C 22 /398. RY*( 2) C 21 1.49 11.36 0.116 54. CR ( 1) C 22 /442. RY*( 2) C 23 1.17 11.15 0.102 54. CR ( 1) C 22 /519. BD*( 1) C 18 - C 23 0.75 10.59 0.080 54. CR ( 1) C 22 /522. BD*( 1) C 20 - C 21 0.69 10.60 0.077 55. CR ( 1) C 23 /332. RY*( 2) C 18 1.81 11.31 0.128 55. CR ( 1) C 23 /420. RY*( 2) C 22 1.54 11.37 0.118 55. CR ( 1) C 23 /516. BD*( 1) C 16 - C 18 0.69 10.47 0.077 55. CR ( 1) C 23 /517. BD*( 1) C 18 - C 19 0.87 10.59 0.086 55. CR ( 1) C 23 /525. BD*( 1) C 21 - C 22 0.75 10.60 0.080 56. LP ( 1) O 14 / 82. RY*( 1) C 2 4.74 1.76 0.082 56. LP ( 1) O 14 /282. RY*( 1) H 15 2.03 2.69 0.066 56. LP ( 1) O 14 /493. BD*( 1) C 1 - C 2 6.63 1.16 0.078 56. LP ( 1) O 14 /497. BD*( 1) C 2 - C 3 0.86 1.04 0.027 57. LP ( 2) O 14 / 84. RY*( 3) C 2 0.85 2.44 0.043 57. LP ( 2) O 14 /494. BD*( 2) C 1 - C 2 48.36 0.33 0.115 58. LP ( 1) O 17 /287. RY*( 1) C 16 10.57 1.75 0.122 58. LP ( 1) O 17 /495. BD*( 1) C 1 - C 16 5.14 1.15 0.069 58. LP ( 1) O 17 /513. BD*( 1) O 14 - H 15 4.81 1.02 0.064 59. LP ( 2) O 17 /287. RY*( 1) C 16 1.50 1.43 0.043 59. LP ( 2) O 17 /290. RY*( 4) C 16 0.96 2.83 0.048 59. LP ( 2) O 17 /495. BD*( 1) C 1 - C 16 8.83 0.82 0.078 59. LP ( 2) O 17 /513. BD*( 1) O 14 - H 15 38.14 0.69 0.147 59. LP ( 2) O 17 /516. BD*( 1) C 16 - C 18 16.40 0.76 0.102 494. BD*( 2) C 1 - C 2 / 62. RY*( 3) C 1 1.37 0.55 0.065 494. BD*( 2) C 1 - C 2 /260. RY*( 1) O 14 0.77 0.49 0.046 500. BD*( 2) C 3 - C 4 /107. RY*( 4) C 3 0.62 0.85 0.048 500. BD*( 2) C 3 - C 4 /128. RY*( 3) C 4 2.84 0.48 0.076 505. BD*( 2) C 5 - C 6 /151. RY*( 4) C 5 2.36 0.50 0.076 505. BD*( 2) C 5 - C 6 /172. RY*( 3) C 6 2.42 0.43 0.072 505. BD*( 2) C 5 - C 6 /186. RY*( 17) C 6 0.50 0.35 0.029 510. BD*( 2) C 7 - C 8 /194. RY*( 3) C 7 2.05 0.43 0.067 510. BD*( 2) C 7 - C 8 /216. RY*( 3) C 8 1.59 0.49 0.063 515. BD*( 2) C 16 - O 17 / 62. RY*( 3) C 1 0.52 0.57 0.037 515. BD*( 2) C 16 - O 17 /289. RY*( 3) C 16 0.70 2.29 0.086 515. BD*( 2) C 16 - O 17 /297. RY*( 11) C 16 0.51 1.53 0.060 515. BD*( 2) C 16 - O 17 /309. RY*( 1) O 17 1.81 0.48 0.064 515. BD*( 2) C 16 - O 17 /494. BD*( 2) C 1 - C 2 98.71 0.02 0.075 515. BD*( 2) C 16 - O 17 /518. BD*( 2) C 18 - C 19 75.71 0.03 0.073 518. BD*( 2) C 18 - C 19 /355. RY*( 3) C 19 2.30 0.47 0.068 523. BD*( 2) C 20 - C 21 /377. RY*( 3) C 20 2.46 0.44 0.073 523. BD*( 2) C 20 - C 21 /400. RY*( 4) C 21 2.56 0.44 0.074 523. BD*( 2) C 20 - C 21 /416. RY*( 20) C 21 0.58 0.35 0.032 528. BD*( 2) C 22 - C 23 /421. RY*( 3) C 22 1.39 0.49 0.061 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C15H12O2) 1. BD ( 1) C 1 - C 2 1.98057 -0.73722 531(r),497(g),495(g),516(v) 105(v),499(v),496(g),287(v) 498(g),294(v) 2. BD ( 2) C 1 - C 2 1.75059 -0.27499 515(v),531(r),500(v),494(g) 489(v),530(r),260(v),529(r) 492(v),527(r) 3. BD ( 1) C 1 - C 16 1.97931 -0.69134 497(v),493(g),332(v),519(v) 82(v),516(g),496(g),514(g) 530(r),310(v),288(g),89(v) 4. BD ( 1) C 1 - H 29 1.97185 -0.53249 498(v),514(v),531(r),83(v) 288(v),493(g),489(g),79(g) 89(v),82(v),495(g) 5. BD ( 1) C 2 - C 3 1.97453 -0.67469 531(r),493(g),501(g),499(g) 495(v),502(v),509(v),513(v) 60(v),126(v),214(v) 6. BD ( 1) C 2 - O 14 1.99239 -0.95552 531(r),501(v),496(v),493(g) 105(v),82(g),497(g) 7. BD ( 1) C 3 - C 4 1.97182 -0.70096 501(g),502(g),512(v),506(v) 493(v),497(g),82(v),149(v) 148(v),503(g),214(v),215(v) 88(v) 8. BD ( 2) C 3 - C 4 1.62202 -0.25981 510(v),494(v),505(v),216(v) 151(v) 9. BD ( 1) C 3 - C 8 1.97214 -0.70534 499(g),509(g),503(v),511(v) 497(g),498(v),192(v),531(r) 512(g),193(v),126(v),82(v) 10. BD ( 1) C 4 - C 5 1.97852 -0.71082 497(v),499(g),504(g),508(v) 531(r),104(v),170(v),171(v) 503(g),506(g) 11. BD ( 1) C 4 - H 13 1.97768 -0.52052 501(v),504(v),104(v),148(v) 108(v),502(g),499(g),105(v) 506(v) 12. BD ( 1) C 5 - C 6 1.97934 -0.70917 502(g),507(g),511(v),503(v) 127(v),193(v),192(v),506(g) 126(v),508(g),530(r),531(r) 13. BD ( 2) C 5 - C 6 1.64594 -0.25461 500(v),510(v),530(r),529(r) 194(v),531(r),128(v),527(r) 489(r) 14. BD ( 1) C 5 - H 12 1.97920 -0.52516 499(v),507(v),126(v),170(v) 531(r),502(g),504(g),130(v) 15. BD ( 1) C 6 - C 7 1.97898 -0.71057 509(g),504(g),512(v),506(v) 214(v),215(v),149(v),148(v) 511(g),508(g) 16. BD ( 1) C 6 - H 11 1.97973 -0.52831 509(v),502(v),148(v),192(v) 504(g),507(g),531(r) 17. BD ( 1) C 7 - C 8 1.97738 -0.71266 501(g),497(v),507(g),508(v) 104(v),171(v),170(v),512(g) 531(r),511(g),105(v) 18. BD ( 2) C 7 - C 8 1.66899 -0.26595 505(v),500(v),531(r),172(v) 107(v) 19. BD ( 1) C 7 - H 10 1.97962 -0.52797 501(v),504(v),170(v),214(v) 509(g),507(g),512(v) 20. BD ( 1) C 8 - H 9 1.97837 -0.53176 499(v),507(v),531(r),104(v) 192(v),509(g),501(g),511(v) 21. BD ( 1) O 14 - H 15 1.98333 -0.72387 497(v),531(r),82(v) 22. BD ( 1) C 16 - O 17 1.99280 -1.02362 517(v),495(g),287(g),496(v) 516(g),332(v),513(r) 23. BD ( 2) C 16 - O 17 1.97136 -0.37408 518(v),531(r),494(v),62(v) 24. BD ( 1) C 16 - C 18 1.97633 -0.65632 527(v),517(g),520(v),519(g) 493(v),441(v),495(g),60(v) 353(v),514(g),310(v),530(v) 25. BD ( 1) C 18 - C 19 1.97420 -0.70249 531(r),519(g),520(g),524(v) 514(v),516(g),375(v),376(v) 521(g),441(v),288(v) 26. BD ( 2) C 18 - C 19 1.63584 -0.25989 515(v),528(v),523(v),531(r) 377(v) 27. BD ( 1) C 18 - C 23 1.97223 -0.69500 517(g),527(g),521(v),495(v) 516(g),529(v),287(v),420(v) 419(v),353(v),354(v) 28. BD ( 1) C 19 - C 20 1.97835 -0.71029 516(v),517(g),522(g),526(v) 332(v),398(v),397(v),521(g) 524(g),331(v) 29. BD ( 1) C 19 - H 28 1.97790 -0.52977 519(v),522(v),331(v),375(v) 517(g),520(g),336(v),524(v) 30. BD ( 1) C 20 - C 21 1.97908 -0.70866 520(g),525(g),521(v),529(v) 354(v),419(v),420(v),353(v) 524(g),526(g) 31. BD ( 2) C 20 - C 21 1.64917 -0.26103 518(v),528(v),421(v),355(v) 32. BD ( 1) C 20 - H 27 1.97933 -0.52498 517(v),525(v),353(v),397(v) 520(g),522(g),357(v) 33. BD ( 1) C 21 - C 22 1.97932 -0.70668 522(g),527(g),524(v),442(v) 530(v),376(v),375(v),526(g) 441(v),529(g),531(r) 34. BD ( 1) C 21 - H 26 1.97980 -0.52618 520(v),527(v),375(v),419(v) 522(g),525(g),531(r) 35. BD ( 1) C 22 - C 23 1.97880 -0.70776 519(g),516(v),525(g),526(v) 331(v),398(v),397(v),529(g) 531(r) 36. BD ( 2) C 22 - C 23 1.64966 -0.25766 523(v),518(v),400(v),531(r) 37. BD ( 1) C 22 - H 25 1.97941 -0.52208 519(v),522(v),441(v),397(v) 445(v),527(g),525(g),531(r) 38. BD ( 1) C 23 - H 24 1.97735 -0.51381 517(v),525(v),419(v),331(v) 519(g),531(r),334(v),527(g) 333(v),332(v) 39. CR ( 1) C 1 1.99894 -10.03067 489(v),530(r),492(v),288(v) 82(v),83(v),490(v),497(v) 498(v),516(v),287(v),514(v) 531(r) 40. CR ( 1) C 2 1.99891 -10.13318 61(v),493(g),104(v),495(v) 501(v),498(g),499(v),531(r) 41. CR ( 1) C 3 1.99895 -10.05278 127(v),83(v),215(v),493(v) 502(v),509(v),531(r) 42. CR ( 1) C 4 1.99907 -10.03942 105(v),149(v),501(v),497(v) 504(v) 43. CR ( 1) C 5 1.99915 -10.04116 171(v),127(v),499(v),507(v) 44. CR ( 1) C 6 1.99915 -10.04396 193(v),149(v),509(v),502(v) 531(r) 45. CR ( 1) C 7 1.99917 -10.04198 215(v),171(v),501(v),504(v) 46. CR ( 1) C 8 1.99891 -10.04684 193(v),104(v),105(v),497(v) 499(v),507(v) 47. CR ( 1) O 14 1.99973 -18.92356 82(v),282(v) 48. CR ( 1) C 16 1.99912 -10.13248 61(v),331(v),517(v),493(v) 49. CR ( 1) O 17 1.99974 -18.87038 287(v),495(v),516(v) 50. CR ( 1) C 18 1.99894 -10.04627 442(v),288(v),354(v),520(v) 527(v),495(v),531(r) 51. CR ( 1) C 19 1.99907 -10.04209 376(v),332(v),331(v),516(v) 519(v),522(v),531(r) 52. CR ( 1) C 20 1.99915 -10.03986 354(v),398(v),517(v),525(v) 531(r) 53. CR ( 1) C 21 1.99915 -10.04226 420(v),376(v),520(v),527(v) 54. CR ( 1) C 22 1.99915 -10.03790 398(v),442(v),519(v),522(v) 531(r) 55. CR ( 1) C 23 1.99907 -10.03399 332(v),420(v),517(v),525(v) 516(v) 56. LP ( 1) O 14 1.97282 -0.59247 493(v),82(v),282(v),497(v) 57. LP ( 2) O 14 1.76166 -0.32118 494(v),84(v) 58. LP ( 1) O 17 1.96903 -0.65597 287(v),495(v),513(r) 59. LP ( 2) O 17 1.84813 -0.33027 513(r),516(v),495(v),287(v) 290(v) 60. RY*( 1) C 1 0.00428 1.47723 61. RY*( 2) C 1 0.00209 1.31844 62. RY*( 3) C 1 0.00164 0.55966 63. RY*( 4) C 1 0.00060 1.27236 64. RY*( 5) C 1 0.00033 2.65844 65. RY*( 6) C 1 0.00028 2.40534 66. RY*( 7) C 1 0.00025 1.33554 67. RY*( 8) C 1 0.00021 1.46031 68. RY*( 9) C 1 0.00014 1.29799 69. RY*( 10) C 1 0.00012 3.09394 70. RY*( 11) C 1 0.00011 2.30959 71. RY*( 12) C 1 0.00007 3.15570 72. RY*( 13) C 1 0.00007 2.20961 73. RY*( 14) C 1 0.00005 1.16433 74. RY*( 15) C 1 0.00004 3.59326 75. RY*( 16) C 1 0.00002 3.01280 76. RY*( 17) C 1 0.00002 1.50151 77. RY*( 18) C 1 0.00000 3.34285 78. RY*( 19) C 1 0.00000 2.88735 79. RY*( 20) C 1 0.00000 18.45921 80. RY*( 21) C 1 0.00001 2.95494 81. RY*( 22) C 1 0.00000 3.53728 82. RY*( 1) C 2 0.01016 1.17102 83. RY*( 2) C 2 0.00357 1.59979 84. RY*( 3) C 2 0.00163 2.11903 85. RY*( 4) C 2 0.00145 2.19157 86. RY*( 5) C 2 0.00092 1.56248 87. RY*( 6) C 2 0.00070 2.14216 88. RY*( 7) C 2 0.00048 2.42622 89. RY*( 8) C 2 0.00044 2.88233 90. RY*( 9) C 2 0.00029 2.57636 91. RY*( 10) C 2 0.00026 2.08864 92. RY*( 11) C 2 0.00012 1.76840 93. RY*( 12) C 2 0.00007 1.42077 94. RY*( 13) C 2 0.00007 4.18870 95. RY*( 14) C 2 0.00006 2.63137 96. RY*( 15) C 2 0.00004 3.19484 97. RY*( 16) C 2 0.00003 5.14542 98. RY*( 17) C 2 0.00001 3.75687 99. RY*( 18) C 2 0.00000 2.05190 100. RY*( 19) C 2 0.00001 4.32135 101. RY*( 20) C 2 0.00001 8.26790 102. RY*( 21) C 2 0.00000 3.54697 103. RY*( 22) C 2 0.00000 2.82341 104. RY*( 1) C 3 0.00764 1.24991 105. RY*( 2) C 3 0.00525 1.27113 106. RY*( 3) C 3 0.00101 1.68881 107. RY*( 4) C 3 0.00080 0.86691 108. RY*( 5) C 3 0.00074 2.73708 109. RY*( 6) C 3 0.00056 1.92200 110. RY*( 7) C 3 0.00043 2.49702 111. RY*( 8) C 3 0.00038 2.22463 112. RY*( 9) C 3 0.00029 2.36731 113. RY*( 10) C 3 0.00025 1.72960 114. RY*( 11) C 3 0.00009 2.39665 115. RY*( 12) C 3 0.00008 2.89067 116. RY*( 13) C 3 0.00007 3.36841 117. RY*( 14) C 3 0.00004 3.36849 118. RY*( 15) C 3 0.00002 1.44559 119. RY*( 16) C 3 0.00002 3.25330 120. RY*( 17) C 3 0.00000 2.84155 121. RY*( 18) C 3 0.00000 18.17489 122. RY*( 19) C 3 0.00001 1.97084 123. RY*( 20) C 3 0.00000 0.65847 124. RY*( 21) C 3 0.00000 2.68586 125. RY*( 22) C 3 0.00000 3.56729 126. RY*( 1) C 4 0.00613 1.31081 127. RY*( 2) C 4 0.00274 1.10528 128. RY*( 3) C 4 0.00120 0.49654 129. RY*( 4) C 4 0.00076 1.88337 130. RY*( 5) C 4 0.00057 1.86013 131. RY*( 6) C 4 0.00039 2.68493 132. RY*( 7) C 4 0.00033 1.79413 133. RY*( 8) C 4 0.00022 1.55580 134. RY*( 9) C 4 0.00016 0.89645 135. RY*( 10) C 4 0.00015 2.49489 136. RY*( 11) C 4 0.00009 2.03349 137. RY*( 12) C 4 0.00004 1.58780 138. RY*( 13) C 4 0.00004 4.19530 139. RY*( 14) C 4 0.00005 1.36829 140. RY*( 15) C 4 0.00002 3.01727 141. RY*( 16) C 4 0.00001 2.94396 142. RY*( 17) C 4 0.00000 18.87202 143. RY*( 18) C 4 0.00000 3.25721 144. RY*( 19) C 4 0.00000 2.91964 145. RY*( 20) C 4 0.00000 1.63303 146. RY*( 21) C 4 0.00001 1.72256 147. RY*( 22) C 4 0.00000 3.33860 148. RY*( 1) C 5 0.00639 1.24601 149. RY*( 2) C 5 0.00217 1.34624 150. RY*( 3) C 5 0.00093 1.73047 151. RY*( 4) C 5 0.00082 0.52325 152. RY*( 5) C 5 0.00058 1.63406 153. RY*( 6) C 5 0.00035 2.84137 154. RY*( 7) C 5 0.00017 2.09572 155. RY*( 8) C 5 0.00013 2.04356 156. RY*( 9) C 5 0.00004 3.29130 157. RY*( 10) C 5 0.00005 1.61167 158. RY*( 11) C 5 0.00004 1.89981 159. RY*( 12) C 5 0.00003 1.78216 160. RY*( 13) C 5 0.00001 1.93590 161. RY*( 14) C 5 0.00001 2.74715 162. RY*( 15) C 5 0.00000 2.14138 163. RY*( 16) C 5 0.00000 2.75589 164. RY*( 17) C 5 0.00000 0.61106 165. RY*( 18) C 5 0.00000 2.20367 166. RY*( 19) C 5 0.00001 2.19026 167. RY*( 20) C 5 0.00000 2.78242 168. RY*( 21) C 5 0.00000 19.17060 169. RY*( 22) C 5 0.00000 3.38344 170. RY*( 1) C 6 0.00622 1.26146 171. RY*( 2) C 6 0.00209 1.38811 172. RY*( 3) C 6 0.00088 0.44932 173. RY*( 4) C 6 0.00073 1.43214 174. RY*( 5) C 6 0.00060 1.83879 175. RY*( 6) C 6 0.00037 2.99249 176. RY*( 7) C 6 0.00016 2.85445 177. RY*( 8) C 6 0.00012 1.78902 178. RY*( 9) C 6 0.00005 2.71527 179. RY*( 10) C 6 0.00004 1.26646 180. RY*( 11) C 6 0.00002 2.66036 181. RY*( 12) C 6 0.00002 2.78267 182. RY*( 13) C 6 0.00000 19.55068 183. RY*( 14) C 6 0.00001 2.21673 184. RY*( 15) C 6 0.00000 1.14161 185. RY*( 16) C 6 0.00000 3.09085 186. RY*( 17) C 6 0.00000 0.37132 187. RY*( 18) C 6 0.00000 1.51073 188. RY*( 19) C 6 0.00001 2.87341 189. RY*( 20) C 6 0.00000 2.76451 190. RY*( 21) C 6 0.00000 1.48409 191. RY*( 22) C 6 0.00000 3.33542 192. RY*( 1) C 7 0.00682 1.20250 193. RY*( 2) C 7 0.00193 1.27778 194. RY*( 3) C 7 0.00084 0.44622 195. RY*( 4) C 7 0.00084 1.52657 196. RY*( 5) C 7 0.00052 1.74907 197. RY*( 6) C 7 0.00036 2.91057 198. RY*( 7) C 7 0.00015 2.46471 199. RY*( 8) C 7 0.00010 1.81390 200. RY*( 9) C 7 0.00007 2.78642 201. RY*( 10) C 7 0.00005 2.58643 202. RY*( 11) C 7 0.00003 3.37571 203. RY*( 12) C 7 0.00004 1.79413 204. RY*( 13) C 7 0.00001 3.65832 205. RY*( 14) C 7 0.00000 2.11878 206. RY*( 15) C 7 0.00001 0.85454 207. RY*( 16) C 7 0.00001 3.45748 208. RY*( 17) C 7 0.00000 1.47225 209. RY*( 18) C 7 0.00000 3.14554 210. RY*( 19) C 7 0.00000 16.61340 211. RY*( 20) C 7 0.00000 0.83379 212. RY*( 21) C 7 0.00000 2.72303 213. RY*( 22) C 7 0.00000 3.28358 214. RY*( 1) C 8 0.00549 1.22846 215. RY*( 2) C 8 0.00191 1.37372 216. RY*( 3) C 8 0.00097 0.50818 217. RY*( 4) C 8 0.00063 1.96612 218. RY*( 5) C 8 0.00041 2.72268 219. RY*( 6) C 8 0.00041 1.77650 220. RY*( 7) C 8 0.00027 2.05065 221. RY*( 8) C 8 0.00018 0.93841 222. RY*( 9) C 8 0.00012 2.09740 223. RY*( 10) C 8 0.00009 1.21259 224. RY*( 11) C 8 0.00007 3.74864 225. RY*( 12) C 8 0.00003 3.62718 226. RY*( 13) C 8 0.00003 3.22892 227. RY*( 14) C 8 0.00004 4.16298 228. RY*( 15) C 8 0.00002 1.49920 229. RY*( 16) C 8 0.00000 2.90519 230. RY*( 17) C 8 0.00000 16.34389 231. RY*( 18) C 8 0.00001 2.43803 232. RY*( 19) C 8 0.00000 2.13563 233. RY*( 20) C 8 0.00000 2.63753 234. RY*( 21) C 8 0.00000 3.44445 235. RY*( 1) H 9 0.00085 1.40615 236. RY*( 2) H 9 0.00020 1.92212 237. RY*( 3) H 9 0.00012 1.92707 238. RY*( 4) H 9 0.00007 2.67732 239. RY*( 5) H 9 0.00004 2.70540 240. RY*( 1) H 10 0.00052 1.09636 241. RY*( 2) H 10 0.00020 1.90918 242. RY*( 3) H 10 0.00015 2.09302 243. RY*( 4) H 10 0.00006 2.56997 244. RY*( 5) H 10 0.00004 2.69657 245. RY*( 1) H 11 0.00047 1.15519 246. RY*( 2) H 11 0.00020 1.90647 247. RY*( 3) H 11 0.00016 2.14381 248. RY*( 4) H 11 0.00005 2.55534 249. RY*( 5) H 11 0.00004 2.62727 250. RY*( 1) H 12 0.00053 1.14715 251. RY*( 2) H 12 0.00020 1.91009 252. RY*( 3) H 12 0.00016 2.13186 253. RY*( 4) H 12 0.00004 2.57762 254. RY*( 5) H 12 0.00005 2.62495 255. RY*( 1) H 13 0.00101 1.38216 256. RY*( 2) H 13 0.00020 1.98162 257. RY*( 3) H 13 0.00017 1.98446 258. RY*( 4) H 13 0.00006 2.62729 259. RY*( 5) H 13 0.00004 2.62956 260. RY*( 1) O 14 0.00307 0.49871 261. RY*( 2) O 14 0.00155 1.05578 262. RY*( 3) O 14 0.00067 1.17619 263. RY*( 4) O 14 0.00035 1.62167 264. RY*( 5) O 14 0.00025 1.55618 265. RY*( 6) O 14 0.00018 1.81662 266. RY*( 7) O 14 0.00016 2.17328 267. RY*( 8) O 14 0.00011 1.71401 268. RY*( 9) O 14 0.00007 1.65470 269. RY*( 10) O 14 0.00003 5.28276 270. RY*( 11) O 14 0.00003 1.77468 271. RY*( 12) O 14 0.00004 1.98003 272. RY*( 13) O 14 0.00001 5.31189 273. RY*( 14) O 14 0.00000 5.87612 274. RY*( 15) O 14 0.00001 1.32597 275. RY*( 16) O 14 0.00000 6.64613 276. RY*( 17) O 14 0.00000 1.76546 277. RY*( 18) O 14 0.00000 6.57828 278. RY*( 19) O 14 0.00000 49.46219 279. RY*( 20) O 14 0.00000 6.99686 280. RY*( 21) O 14 0.00000 4.88633 281. RY*( 22) O 14 0.00000 6.77621 282. RY*( 1) H 15 0.00413 2.09313 283. RY*( 2) H 15 0.00050 2.84229 284. RY*( 3) H 15 0.00042 2.01664 285. RY*( 4) H 15 0.00022 2.53196 286. RY*( 5) H 15 0.00003 1.73891 287. RY*( 1) C 16 0.01386 1.09818 288. RY*( 2) C 16 0.00404 1.53122 289. RY*( 3) C 16 0.00184 2.27612 290. RY*( 4) C 16 0.00177 2.50302 291. RY*( 5) C 16 0.00109 2.32510 292. RY*( 6) C 16 0.00066 1.87397 293. RY*( 7) C 16 0.00048 2.67851 294. RY*( 8) C 16 0.00045 2.87659 295. RY*( 9) C 16 0.00028 1.99867 296. RY*( 10) C 16 0.00025 2.04655 297. RY*( 11) C 16 0.00015 1.51909 298. RY*( 12) C 16 0.00008 3.05048 299. RY*( 13) C 16 0.00006 1.13034 300. RY*( 14) C 16 0.00004 2.29475 301. RY*( 15) C 16 0.00003 3.40570 302. RY*( 16) C 16 0.00002 4.05301 303. RY*( 17) C 16 0.00002 4.32879 304. RY*( 18) C 16 0.00001 3.60837 305. RY*( 19) C 16 0.00000 2.87248 306. RY*( 20) C 16 0.00000 2.07935 307. RY*( 21) C 16 0.00000 3.51712 308. RY*( 22) C 16 0.00001 10.54689 309. RY*( 1) O 17 0.00289 0.47484 310. RY*( 2) O 17 0.00223 1.12026 311. RY*( 3) O 17 0.00061 1.27643 312. RY*( 4) O 17 0.00037 1.41262 313. RY*( 5) O 17 0.00023 1.81048 314. RY*( 6) O 17 0.00016 1.69342 315. RY*( 7) O 17 0.00013 2.62977 316. RY*( 8) O 17 0.00010 1.74299 317. RY*( 9) O 17 0.00005 1.76639 318. RY*( 10) O 17 0.00004 4.27069 319. RY*( 11) O 17 0.00005 2.19895 320. RY*( 12) O 17 0.00002 2.87947 321. RY*( 13) O 17 0.00001 1.38861 322. RY*( 14) O 17 0.00000 6.11009 323. RY*( 15) O 17 0.00000 49.39182 324. RY*( 16) O 17 0.00000 6.67963 325. RY*( 17) O 17 0.00000 1.81633 326. RY*( 18) O 17 0.00000 6.38437 327. RY*( 19) O 17 0.00001 5.10161 328. RY*( 20) O 17 0.00000 6.91977 329. RY*( 21) O 17 0.00000 4.96548 330. RY*( 22) O 17 0.00000 6.68440 331. RY*( 1) C 18 0.00698 1.38349 332. RY*( 2) C 18 0.00560 1.27875 333. RY*( 3) C 18 0.00107 1.25324 334. RY*( 4) C 18 0.00091 1.69850 335. RY*( 5) C 18 0.00088 1.88497 336. RY*( 6) C 18 0.00073 2.40558 337. RY*( 7) C 18 0.00044 2.85445 338. RY*( 8) C 18 0.00033 1.63165 339. RY*( 9) C 18 0.00024 1.73318 340. RY*( 10) C 18 0.00019 2.71115 341. RY*( 11) C 18 0.00009 2.41614 342. RY*( 12) C 18 0.00008 3.01460 343. RY*( 13) C 18 0.00006 2.50003 344. RY*( 14) C 18 0.00003 4.81808 345. RY*( 15) C 18 0.00003 1.70244 346. RY*( 16) C 18 0.00003 4.30232 347. RY*( 17) C 18 0.00001 1.17326 348. RY*( 18) C 18 0.00000 2.81000 349. RY*( 19) C 18 0.00000 16.93494 350. RY*( 20) C 18 0.00000 0.63173 351. RY*( 21) C 18 0.00000 2.74149 352. RY*( 22) C 18 0.00000 3.40738 353. RY*( 1) C 19 0.00585 1.32026 354. RY*( 2) C 19 0.00188 1.42474 355. RY*( 3) C 19 0.00106 0.49394 356. RY*( 4) C 19 0.00091 1.87084 357. RY*( 5) C 19 0.00054 1.87211 358. RY*( 6) C 19 0.00043 2.71175 359. RY*( 7) C 19 0.00023 1.72541 360. RY*( 8) C 19 0.00016 1.98837 361. RY*( 9) C 19 0.00010 1.21250 362. RY*( 10) C 19 0.00010 2.30309 363. RY*( 11) C 19 0.00006 1.34799 364. RY*( 12) C 19 0.00005 3.79159 365. RY*( 13) C 19 0.00005 2.10456 366. RY*( 14) C 19 0.00002 1.27878 367. RY*( 15) C 19 0.00002 2.48759 368. RY*( 16) C 19 0.00002 2.67629 369. RY*( 17) C 19 0.00000 19.03164 370. RY*( 18) C 19 0.00000 2.57660 371. RY*( 19) C 19 0.00000 2.81591 372. RY*( 20) C 19 0.00001 2.22577 373. RY*( 21) C 19 0.00000 2.39559 374. RY*( 22) C 19 0.00000 3.48531 375. RY*( 1) C 20 0.00655 1.24398 376. RY*( 2) C 20 0.00218 1.31096 377. RY*( 3) C 20 0.00090 0.46198 378. RY*( 4) C 20 0.00075 1.85030 379. RY*( 5) C 20 0.00056 1.74189 380. RY*( 6) C 20 0.00035 2.98579 381. RY*( 7) C 20 0.00017 2.45467 382. RY*( 8) C 20 0.00011 1.83057 383. RY*( 9) C 20 0.00008 1.35576 384. RY*( 10) C 20 0.00004 1.50358 385. RY*( 11) C 20 0.00004 3.11372 386. RY*( 12) C 20 0.00001 3.04629 387. RY*( 13) C 20 0.00002 2.42491 388. RY*( 14) C 20 0.00001 0.77552 389. RY*( 15) C 20 0.00000 2.62060 390. RY*( 16) C 20 0.00000 19.30728 391. RY*( 17) C 20 0.00000 1.44511 392. RY*( 18) C 20 0.00000 3.14006 393. RY*( 19) C 20 0.00001 3.13649 394. RY*( 20) C 20 0.00001 2.16480 395. RY*( 21) C 20 0.00000 0.69911 396. RY*( 22) C 20 0.00000 3.26625 397. RY*( 1) C 21 0.00650 1.26122 398. RY*( 2) C 21 0.00217 1.32234 399. RY*( 3) C 21 0.00085 1.72262 400. RY*( 4) C 21 0.00084 0.46508 401. RY*( 5) C 21 0.00068 1.38178 402. RY*( 6) C 21 0.00037 2.97581 403. RY*( 7) C 21 0.00016 2.39614 404. RY*( 8) C 21 0.00012 1.48402 405. RY*( 9) C 21 0.00006 2.72246 406. RY*( 10) C 21 0.00004 2.37624 407. RY*( 11) C 21 0.00003 2.69358 408. RY*( 12) C 21 0.00001 1.66023 409. RY*( 13) C 21 0.00000 2.72559 410. RY*( 14) C 21 0.00000 19.70951 411. RY*( 15) C 21 0.00000 1.10727 412. RY*( 16) C 21 0.00000 3.08539 413. RY*( 17) C 21 0.00000 2.25778 414. RY*( 18) C 21 0.00000 1.53919 415. RY*( 19) C 21 0.00000 2.50893 416. RY*( 20) C 21 0.00000 0.37513 417. RY*( 21) C 21 0.00000 2.78002 418. RY*( 22) C 21 0.00000 3.31357 419. RY*( 1) C 22 0.00634 1.25553 420. RY*( 2) C 22 0.00218 1.33823 421. RY*( 3) C 22 0.00080 0.51272 422. RY*( 4) C 22 0.00073 1.75103 423. RY*( 5) C 22 0.00056 1.81333 424. RY*( 6) C 22 0.00034 2.81970 425. RY*( 7) C 22 0.00019 2.42281 426. RY*( 8) C 22 0.00011 1.73803 427. RY*( 9) C 22 0.00005 1.50731 428. RY*( 10) C 22 0.00004 3.41021 429. RY*( 11) C 22 0.00002 2.20874 430. RY*( 12) C 22 0.00003 1.69112 431. RY*( 13) C 22 0.00002 2.17097 432. RY*( 14) C 22 0.00000 2.16287 433. RY*( 15) C 22 0.00000 1.36899 434. RY*( 16) C 22 0.00000 2.81713 435. RY*( 17) C 22 0.00001 3.07770 436. RY*( 18) C 22 0.00000 1.88665 437. RY*( 19) C 22 0.00000 0.74451 438. RY*( 20) C 22 0.00000 2.75358 439. RY*( 21) C 22 0.00000 19.15662 440. RY*( 22) C 22 0.00000 3.35322 441. RY*( 1) C 23 0.00654 1.32047 442. RY*( 2) C 23 0.00283 1.10831 443. RY*( 3) C 23 0.00100 1.08211 444. RY*( 4) C 23 0.00093 1.04648 445. RY*( 5) C 23 0.00057 2.13715 446. RY*( 6) C 23 0.00036 2.87320 447. RY*( 7) C 23 0.00032 1.60167 448. RY*( 8) C 23 0.00023 1.42241 449. RY*( 9) C 23 0.00014 0.87106 450. RY*( 10) C 23 0.00014 2.09436 451. RY*( 11) C 23 0.00007 2.18294 452. RY*( 12) C 23 0.00005 3.63637 453. RY*( 13) C 23 0.00003 2.83201 454. RY*( 14) C 23 0.00003 1.56749 455. RY*( 15) C 23 0.00001 2.89398 456. RY*( 16) C 23 0.00000 1.26292 457. RY*( 17) C 23 0.00000 2.85438 458. RY*( 18) C 23 0.00000 3.20228 459. RY*( 19) C 23 0.00000 19.48933 460. RY*( 20) C 23 0.00001 2.35405 461. RY*( 21) C 23 0.00000 1.65708 462. RY*( 22) C 23 0.00000 3.49106 463. RY*( 1) H 24 0.00108 1.37073 464. RY*( 2) H 24 0.00020 2.02659 465. RY*( 3) H 24 0.00017 1.97755 466. RY*( 4) H 24 0.00007 2.63800 467. RY*( 5) H 24 0.00004 2.59091 468. RY*( 1) H 25 0.00054 1.17347 469. RY*( 2) H 25 0.00020 1.91297 470. RY*( 3) H 25 0.00016 2.13125 471. RY*( 4) H 25 0.00004 2.58314 472. RY*( 5) H 25 0.00004 2.63381 473. RY*( 1) H 26 0.00046 1.16750 474. RY*( 2) H 26 0.00020 1.90801 475. RY*( 3) H 26 0.00015 2.13569 476. RY*( 4) H 26 0.00005 2.55700 477. RY*( 5) H 26 0.00004 2.60829 478. RY*( 1) H 27 0.00055 1.17756 479. RY*( 2) H 27 0.00020 1.91109 480. RY*( 3) H 27 0.00016 2.13864 481. RY*( 4) H 27 0.00005 2.56015 482. RY*( 5) H 27 0.00004 2.65429 483. RY*( 1) H 28 0.00068 1.28984 484. RY*( 2) H 28 0.00020 1.92953 485. RY*( 3) H 28 0.00014 2.06394 486. RY*( 4) H 28 0.00006 2.63230 487. RY*( 5) H 28 0.00004 2.67206 488. RY*( 1) H 29 0.00082 1.23490 489. RY*( 2) H 29 0.00026 0.97108 490. RY*( 3) H 29 0.00015 1.86436 491. RY*( 4) H 29 0.00013 2.63905 492. RY*( 5) H 29 0.00007 2.60781 493. BD*( 1) C 1 - C 2 0.02397 0.56972 494. BD*( 2) C 1 - C 2 0.28285 0.01290 500(v),515(v),510(r),62(g) 260(v),518(r) 495. BD*( 1) C 1 - C 16 0.04050 0.49316 496. BD*( 1) C 1 - H 29 0.01338 0.43106 497. BD*( 1) C 2 - C 3 0.03709 0.44880 498. BD*( 1) C 2 - O 14 0.02003 0.39377 499. BD*( 1) C 3 - C 4 0.02267 0.54753 500. BD*( 2) C 3 - C 4 0.36832 0.02062 505(v),510(v),494(v),128(g) 107(g) 501. BD*( 1) C 3 - C 8 0.02313 0.53736 502. BD*( 1) C 4 - C 5 0.01491 0.56834 503. BD*( 1) C 4 - H 13 0.01383 0.43832 504. BD*( 1) C 5 - C 6 0.01641 0.56135 505. BD*( 2) C 5 - C 6 0.32391 0.01892 510(v),500(v),172(g),151(g) 186(g) 506. BD*( 1) C 5 - H 12 0.01418 0.42550 507. BD*( 1) C 6 - C 7 0.01642 0.55786 508. BD*( 1) C 6 - H 11 0.01383 0.42481 509. BD*( 1) C 7 - C 8 0.01557 0.56079 510. BD*( 2) C 7 - C 8 0.30782 0.01826 505(v),500(v),194(g),494(r) 216(g) 511. BD*( 1) C 7 - H 10 0.01405 0.42177 512. BD*( 1) C 8 - H 9 0.01460 0.42565 513. BD*( 1) O 14 - H 15 0.09505 0.36238 514. BD*( 1) C 16 - O 17 0.01316 0.52306 515. BD*( 2) C 16 - O 17 0.33828 -0.00957 494(v),518(v),309(g),289(g) 62(v),297(g) 516. BD*( 1) C 16 - C 18 0.05564 0.43331 517. BD*( 1) C 18 - C 19 0.02298 0.55664 518. BD*( 2) C 18 - C 19 0.37001 0.02193 523(v),528(v),515(v),355(g) 494(r) 519. BD*( 1) C 18 - C 23 0.02210 0.55531 520. BD*( 1) C 19 - C 20 0.01558 0.56806 521. BD*( 1) C 19 - H 28 0.01486 0.42878 522. BD*( 1) C 20 - C 21 0.01635 0.56530 523. BD*( 2) C 20 - C 21 0.32694 0.02170 518(v),528(v),400(g),377(g) 416(g) 524. BD*( 1) C 20 - H 27 0.01408 0.42470 525. BD*( 1) C 21 - C 22 0.01668 0.56197 526. BD*( 1) C 21 - H 26 0.01389 0.43318 527. BD*( 1) C 22 - C 23 0.01497 0.67761 528. BD*( 2) C 22 - C 23 0.29145 0.02717 518(v),523(v),421(g),531(r) 529. BD*( 1) C 22 - H 25 0.01442 0.61629 530. BD*( 1) C 23 - H 24 0.01489 1.36173 ------------------------------- Total Lewis 114.49028 ( 97.0257%) Valence non-Lewis 3.26881 ( 2.7702%) Rydberg non-Lewis 0.24091 ( 0.2042%) ------------------------------- Total unit 1 118.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C15H12O2\BESSELMAN\21-Mar -2024\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Con nectivity\\C15H12O2 C1 keto-enol\\0,1\C\C,1,1.376622556\C,2,1.47588961 1,1,124.4457822\C,3,1.400267763,2,119.3070366,1,164.1336433,0\C,4,1.38 8359192,3,120.5121355,2,-179.4277143,0\C,5,1.391083766,4,120.221664,3, -0.4365787,0\C,6,1.39238026,5,119.7248562,4,-0.10497798,0\C,3,1.400313 865,4,118.7821069,5,0.73638273,0\H,8,1.082065459,3,120.2076412,4,178.1 766405,0\H,7,1.083313124,8,119.7206085,3,179.5648612,0\H,6,1.08347859, 5,120.1871033,4,-179.7901679,0\H,5,1.08336301,6,120.0801402,7,179.8337 181,0\H,4,1.081240168,5,120.443578,6,179.8434733,0\O,2,1.323340616,3,1 14.7573159,4,-14.89379497,0\H,14,1.016696096,2,105.3109585,3,178.43998 7,0\C,1,1.435759346,2,120.4811979,3,-179.171298,0\O,16,1.254932,1,120. 7984808,2,0.80457798,0\C,16,1.493698709,1,120.8096923,2,179.9909281,0\ C,18,1.398871814,16,123.0120716,1,13.30687666,0\C,19,1.389390253,18,12 0.5489855,16,179.442087,0\C,20,1.391132298,19,120.1021215,18,0.3163975 9,0\C,21,1.39263483,20,119.8118948,19,-0.3829796,0\C,18,1.399418405,16 ,118.1565429,1,-167.3980544,0\H,23,1.081878164,18,118.3964629,16,0.134 21002,0\H,22,1.083483767,23,119.8583759,18,-179.6079022,0\H,21,1.08363 118,22,120.1396328,23,179.8085722,0\H,20,1.083402817,21,120.1049268,22 ,179.4533753,0\H,19,1.081909603,18,120.4972524,16,0.60542452,0\H,1,1.0 76056397,2,119.2142248,3,-2.14844329,0\\Version=ES64L-G16RevC.01\State =1-A\HF=-729.4958594\RMSD=4.738e-09\Dipole=1.2354029,0.0182851,-0.4586 824\Quadrupole=0.0391274,-8.5211578,8.4820303,-2.3452817,5.4970955,1.4 593089\PG=C01 [X(C15H12O2)]\\@ The archive entry for this job was punched. HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 0 hours 19 minutes 31.8 seconds. Elapsed time: 0 days 0 hours 19 minutes 37.2 seconds. File lengths (MBytes): RWF= 151 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 21 07:42:44 2024.