Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385395/Gau-586656.inp" -scrdir="/scratch/webmo-1704971/385395/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 586657. 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 3-Jun-2026 ****************************************** ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -------------------------------------------- C11H13O3N piperonal O-NMe acetal conformer 3 -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 O 5 B9 6 A8 7 D7 0 C 10 B10 5 A9 6 D8 0 O 4 B11 5 A10 6 D9 0 H 11 B12 12 A11 4 D10 0 H 11 B13 12 A12 4 D11 0 H 3 B14 4 A13 5 D12 0 O 1 B15 2 A14 3 D13 0 C 16 B16 1 A15 2 D14 0 C 17 B17 16 A16 1 D15 0 N 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 H 20 B20 19 A19 18 D18 0 H 20 B21 19 A20 18 D19 0 H 20 B22 19 A21 18 D20 0 H 18 B23 17 A22 16 D21 0 H 18 B24 17 A23 16 D22 0 H 17 B25 16 A24 1 D23 0 H 17 B26 16 A25 1 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.5079 B2 1.40715 B3 1.37113 B4 1.39017 B5 1.37344 B6 1.4042 B7 1.08374 B8 1.08185 B9 1.37365 B10 1.43326 B11 1.37646 B12 1.08925 B13 1.09617 B14 1.08121 B15 1.42837 B16 1.43594 B17 1.52506 B18 1.4582 B19 1.45179 B20 1.09071 B21 1.09123 B22 1.10402 B23 1.09164 B24 1.10424 B25 1.09347 B26 1.09212 B27 1.10763 A1 119.44835 A2 117.07971 A3 122.19946 A4 121.78257 A5 116.60975 A6 118.98144 A7 121.56896 A8 128.51459 A9 105.41475 A10 109.44536 A11 109.47036 A12 109.45195 A13 122.01894 A14 110.84193 A15 109.0031 A16 104.7626 A17 101.38049 A18 114.68415 A19 109.79205 A20 109.53337 A21 112.62677 A22 113.17642 A23 110.85935 A24 108.73562 A25 109.31506 A26 108.64262 D1 -179.55791 D2 0.099 D3 0.07816 D4 -0.14014 D5 179.88483 D6 179.58154 D7 -178.18636 D8 -172.48406 D9 -178.29081 D10 133.82915 D11 -103.56799 D12 -179.95172 D13 64.38941 D14 -142.84971 D15 -5.15289 D16 27.97318 D17 -165.55184 D18 179.25308 D19 -62.17441 D20 58.36238 D21 147.13622 D22 -90.89828 D23 114.57782 D24 -126.45831 D25 -176.65762 1 tetrahedral angles replaced. 1 tetrahedral angles replaced. 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 1.507901 3 6 0 1.225342 0.000000 2.199708 4 6 0 1.168693 -0.009420 3.569631 5 6 0 -0.037253 -0.020673 4.261115 6 6 0 -1.245527 -0.024595 3.608133 7 6 0 -1.202016 -0.013585 2.204648 8 1 0 -2.133275 -0.018125 1.650375 9 1 0 -2.181944 -0.040091 4.149692 10 8 0 0.204828 -0.063203 5.612599 11 6 0 1.615955 0.144324 5.753580 12 8 0 2.211798 -0.046572 4.466955 13 1 0 2.020540 -0.586092 6.453053 14 1 0 1.798592 1.170904 6.091764 15 1 0 2.164966 0.007970 1.664856 16 8 0 0.577015 -1.203753 -0.508200 17 6 0 1.338836 -0.896194 -1.685897 18 6 0 1.078333 0.584550 -1.941531 19 7 0 0.806972 1.066114 -0.592158 20 6 0 0.199187 2.383051 -0.529184 21 1 0 0.019707 2.657618 0.511031 22 1 0 0.878289 3.119389 -0.962105 23 1 0 -0.759838 2.434721 -1.073660 24 1 0 1.933599 1.101710 -2.380558 25 1 0 0.209437 0.721401 -2.609092 26 1 0 2.394807 -1.094650 -1.482886 27 1 0 1.007468 -1.534872 -2.507485 28 1 0 -1.047732 0.061189 -0.354071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507901 0.000000 3 C 2.517972 1.407147 0.000000 4 C 3.756088 2.369950 1.371125 0.000000 5 C 4.261328 2.753544 2.417431 1.390174 0.000000 6 C 3.817141 2.441909 2.844198 2.414575 1.373436 7 C 2.511076 1.389419 2.427401 2.735591 2.363425 8 H 2.697207 2.138104 3.403293 3.819242 3.348026 9 H 4.688542 3.426594 3.926021 3.400615 2.147671 10 O 5.616691 4.110291 3.562761 2.259568 1.373652 11 C 5.977945 4.545100 3.578186 2.234573 2.233333 12 O 4.984767 3.694620 2.472988 1.376459 2.258599 13 H 6.787340 5.374069 4.366553 3.061425 3.059216 14 H 6.458757 5.061398 4.104599 2.855012 2.853324 15 H 2.731096 2.170663 1.081214 2.149658 3.404578 16 O 1.428368 2.417981 3.033500 4.290131 4.952108 17 C 2.331929 3.577148 3.989232 5.332531 6.166612 18 C 2.296529 3.661021 4.184874 5.543813 6.331164 19 N 1.462345 2.489588 3.017639 4.313710 5.044609 20 C 2.449213 3.141389 3.765472 4.843980 5.364771 21 H 2.706376 2.838498 3.371664 4.217617 4.608646 22 H 3.380477 4.074667 4.455121 5.514564 6.162811 23 H 2.767303 3.629005 4.536932 5.590457 5.917002 24 H 3.258777 4.480255 4.763846 6.101183 7.018249 25 H 2.715077 4.184962 4.967599 6.295306 6.914569 26 H 3.021971 3.984741 4.015894 5.311215 6.329446 27 H 3.107781 4.415218 4.955903 6.267722 7.014142 28 H 1.107634 2.137387 3.419415 4.506990 4.725221 6 7 8 9 10 6 C 0.000000 7 C 1.404202 0.000000 8 H 2.149641 1.083735 0.000000 9 H 1.081851 2.178108 2.499887 0.000000 10 O 2.474450 3.687248 4.600866 2.799519 0.000000 11 C 3.580441 4.534404 5.560523 4.126803 1.433257 12 O 3.562464 4.095515 5.178184 4.405186 2.310997 13 H 4.367613 5.362982 6.375146 4.823325 2.067992 14 H 4.106616 5.051369 6.049736 4.591602 2.071884 15 H 3.925411 3.410046 4.298345 5.007230 4.408161 16 O 4.653631 3.455575 3.662081 5.537321 6.237272 17 C 5.955281 4.729828 4.894616 6.868981 7.432892 18 C 6.047326 4.769545 4.855866 6.937044 7.632003 19 N 4.800504 3.608865 3.853515 5.713357 6.335372 20 C 5.000135 3.896290 3.994559 5.782152 6.611028 21 H 4.288021 3.390615 3.618429 5.036343 5.784732 22 H 5.939891 4.916454 5.073319 6.743724 7.335474 23 H 5.310680 4.115462 3.914479 5.952351 7.202518 24 H 6.873124 5.665693 5.834545 7.802920 8.260522 25 H 6.428633 5.069960 4.917139 7.209697 8.259045 26 H 6.349450 5.263434 5.610682 7.333803 7.497052 27 H 6.690120 5.422208 5.427024 7.531582 8.291309 28 H 3.968065 2.564457 2.280898 4.645490 6.097994 11 12 13 14 15 11 C 0.000000 12 O 1.430691 0.000000 13 H 1.089247 2.066942 0.000000 14 H 1.096171 2.071954 1.807436 0.000000 15 H 4.127672 2.803021 4.827070 4.591750 0.000000 16 O 6.488960 5.363185 7.136128 7.119746 2.951616 17 C 7.517000 6.272280 8.173334 8.060787 3.567569 18 C 7.726420 6.538482 8.528024 8.086805 3.810412 19 N 6.463168 5.367143 7.337406 6.757892 2.838649 20 C 6.818524 5.908898 7.802870 6.918407 3.784060 21 H 6.029012 5.269463 7.059222 6.043123 3.599178 22 H 7.382114 6.424659 8.367790 7.375678 4.270526 23 H 7.582976 6.759131 8.573636 7.712724 4.684343 24 H 8.196444 6.948696 8.993827 8.473680 4.197043 25 H 8.499741 7.393894 9.333387 8.856205 4.753915 26 H 7.382961 6.044217 7.961020 7.928652 3.343183 27 H 8.451932 7.232445 9.067400 9.049541 4.596585 28 H 6.663749 5.820519 7.494679 7.133149 3.794777 16 17 18 19 20 16 O 0.000000 17 C 1.435943 0.000000 18 C 2.346014 1.525062 0.000000 19 N 2.283030 2.308635 1.458200 0.000000 20 C 3.606710 3.659267 2.449944 1.451789 0.000000 21 H 4.032321 4.381344 3.381325 2.090382 1.090710 22 H 4.357333 4.106201 2.724830 2.087555 1.091235 23 H 3.917322 3.984252 2.748673 2.135375 1.104017 24 H 3.265150 2.197253 1.091641 2.113985 2.842113 25 H 2.873165 2.178175 1.104240 2.131642 2.662179 26 H 2.065497 1.093468 2.182469 2.825512 4.221930 27 H 2.071731 1.092118 2.194829 3.236326 4.462859 28 H 2.064858 2.895868 2.704457 2.122849 2.641309 21 22 23 24 25 21 H 0.000000 22 H 1.766501 0.000000 23 H 1.780062 1.778953 0.000000 24 H 3.800674 2.682670 3.277118 0.000000 25 H 3.676968 2.985008 2.496499 1.780336 0.000000 26 H 4.867886 4.508788 4.751390 2.417132 3.056505 27 H 5.259665 4.905816 4.575685 2.797390 2.395401 28 H 2.937561 3.664948 2.496867 3.752022 2.664859 26 27 28 26 H 0.000000 27 H 1.779974 0.000000 28 H 3.802796 3.377640 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 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 1.768338 0.451042 -0.389855 2 6 0 0.262778 0.485377 -0.313211 3 6 0 -0.438769 -0.682254 0.039679 4 6 0 -1.806583 -0.598786 0.085536 5 6 0 -2.486971 0.578702 -0.202868 6 6 0 -1.824556 1.729720 -0.553141 7 6 0 -0.423028 1.658587 -0.602577 8 1 0 0.138353 2.544163 -0.876600 9 1 0 -2.357863 2.642398 -0.783369 10 8 0 -3.840832 0.364692 -0.112422 11 6 0 -3.982635 -0.941271 0.460795 12 8 0 -2.713762 -1.595342 0.365787 13 1 0 -4.724759 -1.504847 -0.103201 14 1 0 -4.265452 -0.844638 1.515436 15 1 0 0.087400 -1.599822 0.263821 16 8 0 2.204461 -0.428891 -1.427039 17 6 0 3.390520 -1.111954 -0.992734 18 6 0 3.729485 -0.483501 0.354843 19 7 0 2.411083 -0.066249 0.817515 20 6 0 2.425992 0.862514 1.933252 21 1 0 1.404074 1.130495 2.204394 22 1 0 2.892741 0.387112 2.797504 23 1 0 2.980927 1.789656 1.706739 24 1 0 4.188723 -1.185820 1.053075 25 1 0 4.411203 0.375810 0.227598 26 1 0 3.167592 -2.178433 -0.900009 27 1 0 4.178635 -0.975704 -1.736395 28 1 0 2.134470 1.470649 -0.620510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4613907 0.3259063 0.3131519 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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 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 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 **** 11 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 **** 12 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 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 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 0.8588500000D+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 **** 17 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 19 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 25 0 S 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 **** There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1007.4325496764 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 483 RedAO= T EigKep= 1.89D-06 NBF= 483 NBsUse= 481 1.00D-06 EigRej= 7.41D-07 NBFU= 481 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) = -707.584324888 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0040 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17306 -19.17144 -19.12477 -14.31549 -10.29440 Alpha occ. eigenvalues -- -10.25122 -10.23673 -10.23505 -10.21841 -10.20198 Alpha occ. eigenvalues -- -10.19336 -10.18083 -10.17953 -10.17759 -10.17696 Alpha occ. eigenvalues -- -1.13337 -1.05254 -1.04181 -0.91973 -0.86928 Alpha occ. eigenvalues -- -0.79042 -0.76212 -0.74840 -0.70957 -0.68065 Alpha occ. eigenvalues -- -0.63597 -0.62993 -0.61582 -0.59059 -0.53696 Alpha occ. eigenvalues -- -0.53013 -0.52530 -0.51115 -0.50376 -0.47901 Alpha occ. eigenvalues -- -0.46229 -0.45294 -0.44956 -0.43823 -0.42330 Alpha occ. eigenvalues -- -0.41534 -0.40080 -0.39680 -0.39359 -0.38840 Alpha occ. eigenvalues -- -0.37456 -0.37393 -0.36878 -0.35454 -0.33138 Alpha occ. eigenvalues -- -0.32127 -0.26675 -0.25010 -0.23479 -0.21783 Alpha virt. eigenvalues -- -0.01832 -0.00386 0.00191 0.01024 0.01555 Alpha virt. eigenvalues -- 0.02017 0.02573 0.02964 0.03770 0.03916 Alpha virt. eigenvalues -- 0.04278 0.04531 0.05485 0.06017 0.06398 Alpha virt. eigenvalues -- 0.07175 0.07431 0.08044 0.08538 0.09407 Alpha virt. eigenvalues -- 0.09612 0.10315 0.11003 0.11394 0.11869 Alpha virt. eigenvalues -- 0.12731 0.13036 0.13155 0.13733 0.14385 Alpha virt. eigenvalues -- 0.14695 0.14847 0.15260 0.15645 0.16355 Alpha virt. eigenvalues -- 0.16890 0.17226 0.17553 0.18021 0.18192 Alpha virt. eigenvalues -- 0.18796 0.19094 0.19345 0.19862 0.19948 Alpha virt. eigenvalues -- 0.20521 0.20729 0.21143 0.21443 0.22001 Alpha virt. eigenvalues -- 0.22551 0.22874 0.23573 0.23638 0.23730 Alpha virt. eigenvalues -- 0.24718 0.25299 0.25686 0.25928 0.26395 Alpha virt. eigenvalues -- 0.27235 0.27367 0.28170 0.28780 0.28976 Alpha virt. eigenvalues -- 0.29415 0.29603 0.29837 0.30432 0.30785 Alpha virt. eigenvalues -- 0.31164 0.31642 0.32138 0.32640 0.32858 Alpha virt. eigenvalues -- 0.33812 0.34331 0.34554 0.35576 0.36339 Alpha virt. eigenvalues -- 0.37620 0.37720 0.38814 0.40202 0.40533 Alpha virt. eigenvalues -- 0.40999 0.43093 0.43720 0.45387 0.46173 Alpha virt. eigenvalues -- 0.46697 0.46992 0.48143 0.48928 0.49608 Alpha virt. eigenvalues -- 0.50430 0.51269 0.51878 0.52503 0.53492 Alpha virt. eigenvalues -- 0.53556 0.55017 0.55283 0.56473 0.57097 Alpha virt. eigenvalues -- 0.58447 0.58845 0.59820 0.60358 0.61006 Alpha virt. eigenvalues -- 0.61914 0.62696 0.63745 0.64308 0.64588 Alpha virt. eigenvalues -- 0.64882 0.66138 0.66313 0.66777 0.67051 Alpha virt. eigenvalues -- 0.68303 0.68559 0.69224 0.69891 0.70113 Alpha virt. eigenvalues -- 0.70635 0.71401 0.71873 0.72419 0.73137 Alpha virt. eigenvalues -- 0.73940 0.74592 0.75562 0.76269 0.77527 Alpha virt. eigenvalues -- 0.78532 0.79851 0.80459 0.81308 0.82094 Alpha virt. eigenvalues -- 0.82435 0.83697 0.84853 0.85812 0.86404 Alpha virt. eigenvalues -- 0.87506 0.89176 0.89982 0.90821 0.91421 Alpha virt. eigenvalues -- 0.93898 0.94200 0.95281 0.96487 0.97811 Alpha virt. eigenvalues -- 0.98696 1.00641 1.01444 1.02205 1.02899 Alpha virt. eigenvalues -- 1.03914 1.05155 1.05878 1.07191 1.07991 Alpha virt. eigenvalues -- 1.09443 1.10473 1.11444 1.13065 1.13634 Alpha virt. eigenvalues -- 1.14294 1.15110 1.15453 1.17341 1.19199 Alpha virt. eigenvalues -- 1.19634 1.19817 1.20500 1.21940 1.22604 Alpha virt. eigenvalues -- 1.22938 1.23792 1.24480 1.25950 1.26914 Alpha virt. eigenvalues -- 1.28375 1.29930 1.30969 1.31459 1.33116 Alpha virt. eigenvalues -- 1.33297 1.34671 1.36610 1.36800 1.37255 Alpha virt. eigenvalues -- 1.38521 1.38720 1.42145 1.42465 1.44087 Alpha virt. eigenvalues -- 1.44728 1.46727 1.47907 1.49624 1.50166 Alpha virt. eigenvalues -- 1.51859 1.52622 1.55195 1.57231 1.58502 Alpha virt. eigenvalues -- 1.58634 1.61965 1.63863 1.64985 1.66343 Alpha virt. eigenvalues -- 1.67701 1.70374 1.71767 1.72964 1.74619 Alpha virt. eigenvalues -- 1.75187 1.75478 1.78565 1.79854 1.80833 Alpha virt. eigenvalues -- 1.82560 1.83628 1.85120 1.85626 1.86707 Alpha virt. eigenvalues -- 1.87924 1.89659 1.92336 1.95439 1.95962 Alpha virt. eigenvalues -- 1.97844 1.98135 1.99353 2.00215 2.02106 Alpha virt. eigenvalues -- 2.05919 2.06591 2.10334 2.13096 2.16100 Alpha virt. eigenvalues -- 2.18680 2.19900 2.20882 2.21551 2.22679 Alpha virt. eigenvalues -- 2.24536 2.24776 2.26509 2.27485 2.28854 Alpha virt. eigenvalues -- 2.31209 2.32680 2.36324 2.36677 2.37489 Alpha virt. eigenvalues -- 2.38771 2.40081 2.42092 2.42814 2.43867 Alpha virt. eigenvalues -- 2.46449 2.47234 2.48350 2.51429 2.53028 Alpha virt. eigenvalues -- 2.55160 2.58585 2.60666 2.61313 2.63850 Alpha virt. eigenvalues -- 2.64550 2.67515 2.70594 2.72367 2.73168 Alpha virt. eigenvalues -- 2.76578 2.78281 2.78945 2.81108 2.81897 Alpha virt. eigenvalues -- 2.85790 2.87356 2.88952 2.91995 2.92777 Alpha virt. eigenvalues -- 2.93623 2.94757 2.96628 2.99515 3.02589 Alpha virt. eigenvalues -- 3.07178 3.08240 3.10917 3.12073 3.13669 Alpha virt. eigenvalues -- 3.16752 3.18151 3.19569 3.22886 3.24539 Alpha virt. eigenvalues -- 3.25420 3.28226 3.28881 3.29665 3.30554 Alpha virt. eigenvalues -- 3.31786 3.32848 3.33915 3.34732 3.35762 Alpha virt. eigenvalues -- 3.35975 3.37025 3.38907 3.40433 3.41325 Alpha virt. eigenvalues -- 3.41892 3.42497 3.44312 3.45912 3.48325 Alpha virt. eigenvalues -- 3.50278 3.50826 3.51755 3.52958 3.53658 Alpha virt. eigenvalues -- 3.55692 3.57637 3.57932 3.58269 3.60139 Alpha virt. eigenvalues -- 3.61430 3.63047 3.64658 3.65016 3.65834 Alpha virt. eigenvalues -- 3.66371 3.68189 3.69225 3.69864 3.70569 Alpha virt. eigenvalues -- 3.73116 3.76129 3.77332 3.78096 3.81082 Alpha virt. eigenvalues -- 3.81932 3.83986 3.85959 3.87977 3.89246 Alpha virt. eigenvalues -- 3.91185 3.96040 3.96756 3.99992 4.03277 Alpha virt. eigenvalues -- 4.06624 4.07700 4.08915 4.14510 4.16076 Alpha virt. eigenvalues -- 4.17476 4.18075 4.20617 4.23844 4.27106 Alpha virt. eigenvalues -- 4.31230 4.32202 4.34836 4.44597 4.51184 Alpha virt. eigenvalues -- 4.52531 4.66577 4.79914 4.85115 4.97481 Alpha virt. eigenvalues -- 5.03022 5.06890 5.07741 5.15497 5.24128 Alpha virt. eigenvalues -- 5.27735 5.30028 5.33833 5.41864 5.46995 Alpha virt. eigenvalues -- 5.52893 5.57769 5.66737 5.69991 5.76366 Alpha virt. eigenvalues -- 5.94501 6.95715 6.97197 7.00839 7.06245 Alpha virt. eigenvalues -- 7.06948 7.10117 7.12337 7.15397 7.18304 Alpha virt. eigenvalues -- 7.30180 7.31712 7.34990 7.45013 7.51908 Alpha virt. eigenvalues -- 7.53097 23.70048 23.89471 23.92435 23.96645 Alpha virt. eigenvalues -- 24.04742 24.06700 24.10947 24.12735 24.16488 Alpha virt. eigenvalues -- 24.21184 24.25986 35.59839 50.02410 50.05943 Alpha virt. eigenvalues -- 50.09607 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17306 -19.17144 -19.12477 -14.31549 -10.29440 1 1 C 1S 0.00000 -0.00000 0.00001 0.00001 -0.00000 2 2S -0.00001 0.00001 -0.00005 -0.00003 -0.00000 3 2PX 0.00001 0.00003 -0.00004 0.00000 0.00001 4 2PY 0.00001 -0.00002 0.00005 -0.00008 -0.00001 5 2PZ -0.00000 -0.00000 0.00004 0.00011 0.00000 6 3S 0.00012 -0.00035 -0.00131 -0.00074 -0.00009 7 3PX -0.00017 -0.00020 0.00044 0.00058 -0.00001 8 3PY -0.00007 0.00011 -0.00087 -0.00008 0.00003 9 3PZ 0.00002 0.00000 -0.00092 0.00053 -0.00002 10 4S 0.00316 0.00452 0.02192 0.02232 0.00099 11 4PX -0.00023 -0.00178 0.00142 -0.00282 -0.00147 12 4PY 0.00079 -0.00094 -0.00886 -0.00495 0.00072 13 4PZ -0.00005 0.00068 -0.00227 0.00403 -0.00022 14 5S 0.01447 -0.04660 -0.01624 -0.00146 0.01712 15 5PX -0.00121 0.00936 -0.01222 -0.00131 -0.00721 16 5PY -0.00135 0.00231 0.01395 0.00327 0.00311 17 5PZ 0.00204 -0.00222 -0.00549 -0.00305 -0.00114 18 6D 0 -0.00001 0.00000 0.00008 -0.00003 0.00001 19 6D+1 -0.00000 -0.00000 -0.00006 -0.00006 0.00000 20 6D-1 -0.00001 -0.00000 0.00009 -0.00002 0.00001 21 6D+2 -0.00000 -0.00002 -0.00008 -0.00005 0.00000 22 6D-2 0.00000 0.00000 0.00006 -0.00002 0.00000 23 7D 0 0.00009 -0.00015 0.00022 0.00001 -0.00022 24 7D+1 0.00001 0.00008 -0.00022 0.00084 -0.00005 25 7D-1 0.00008 -0.00003 0.00096 0.00039 -0.00007 26 7D+2 0.00010 0.00031 0.00030 0.00071 0.00008 27 7D-2 -0.00017 -0.00020 -0.00216 -0.00053 0.00003 28 2 C 1S -0.00000 0.00001 0.00000 0.00000 0.00001 29 2S 0.00001 -0.00003 0.00000 0.00000 -0.00001 30 2PX 0.00001 -0.00004 0.00006 0.00008 0.00003 31 2PY 0.00000 0.00002 -0.00001 -0.00002 0.00000 32 2PZ 0.00000 -0.00000 -0.00001 -0.00002 0.00000 33 3S -0.00038 0.00070 0.00057 0.00054 0.00025 34 3PX 0.00000 0.00008 -0.00030 -0.00051 -0.00022 35 3PY -0.00007 -0.00040 -0.00015 -0.00008 -0.00008 36 3PZ 0.00000 0.00011 0.00009 0.00010 0.00003 37 4S 0.00689 -0.01304 -0.01016 -0.00956 -0.00070 38 4PX -0.00500 0.00080 -0.00261 -0.00636 -0.00080 39 4PY -0.00079 0.00121 -0.00452 -0.00552 -0.00265 40 4PZ 0.00050 -0.00042 0.00227 0.00157 0.00078 41 5S -0.00305 0.02865 -0.03255 -0.01602 0.00584 42 5PX -0.00016 0.01724 -0.00787 -0.01079 -0.01895 43 5PY -0.01255 0.00695 0.01870 -0.00034 -0.01330 44 5PZ 0.00427 -0.00173 -0.00528 -0.00006 0.00455 45 6D 0 0.00001 -0.00002 -0.00003 -0.00009 -0.00001 46 6D+1 -0.00000 -0.00001 -0.00001 -0.00008 0.00000 47 6D-1 0.00002 -0.00002 -0.00006 0.00007 0.00000 48 6D+2 0.00006 -0.00000 0.00003 -0.00002 0.00002 49 6D-2 0.00000 0.00004 0.00006 0.00003 0.00000 50 7D 0 -0.00027 0.00037 0.00044 0.00077 0.00015 51 7D+1 0.00005 0.00016 0.00034 0.00058 -0.00004 52 7D-1 -0.00036 0.00014 0.00026 -0.00054 0.00001 53 7D+2 -0.00079 -0.00030 -0.00072 -0.00074 -0.00015 54 7D-2 -0.00020 -0.00032 -0.00076 -0.00000 0.00014 55 3 C 1S 0.00000 -0.00001 0.00001 0.00001 -0.00003 56 2S 0.00000 0.00004 -0.00004 -0.00003 0.00004 57 2PX -0.00012 -0.00000 -0.00007 -0.00005 -0.00007 58 2PY 0.00006 -0.00002 -0.00000 0.00003 0.00001 59 2PZ -0.00000 0.00002 -0.00001 0.00003 -0.00001 60 3S 0.00056 -0.00059 0.00055 0.00051 -0.00070 61 3PX 0.00069 0.00022 0.00060 0.00044 0.00088 62 3PY -0.00038 0.00009 0.00012 -0.00011 -0.00011 63 3PZ 0.00002 -0.00010 -0.00002 -0.00016 0.00005 64 4S -0.02646 0.01438 0.00024 -0.00254 -0.00153 65 4PX 0.01067 -0.00390 -0.00461 -0.00452 -0.00249 66 4PY -0.00363 0.00785 0.00001 -0.00217 -0.00199 67 4PZ 0.00044 -0.00179 -0.00019 0.00096 0.00053 68 5S -0.00940 0.02599 0.00448 -0.00417 -0.01253 69 5PX -0.00970 0.00699 0.03004 0.00369 -0.00739 70 5PY -0.00411 0.00778 0.01186 0.00060 -0.00370 71 5PZ 0.00256 -0.00219 -0.00538 -0.00112 0.00024 72 6D 0 -0.00002 0.00001 -0.00005 -0.00005 0.00001 73 6D+1 -0.00001 -0.00002 -0.00006 -0.00003 -0.00001 74 6D-1 -0.00000 -0.00000 0.00000 -0.00003 -0.00002 75 6D+2 0.00003 -0.00000 0.00004 0.00005 -0.00008 76 6D-2 0.00001 0.00010 0.00003 0.00003 0.00002 77 7D 0 0.00067 -0.00005 0.00029 0.00037 0.00011 78 7D+1 0.00025 0.00034 0.00057 0.00018 0.00005 79 7D-1 -0.00002 0.00005 -0.00016 0.00002 0.00009 80 7D+2 -0.00123 -0.00003 -0.00099 -0.00073 0.00007 81 7D-2 -0.00030 -0.00119 -0.00064 -0.00089 -0.00025 82 4 C 1S -0.00001 0.00003 0.00001 0.00001 -0.00007 83 2S 0.00005 -0.00013 -0.00004 -0.00003 0.00002 84 2PX -0.00011 0.00002 -0.00006 -0.00004 0.00000 85 2PY 0.00002 -0.00005 0.00002 0.00002 0.00000 86 2PZ -0.00001 0.00000 -0.00002 0.00000 -0.00001 87 3S -0.00057 0.00011 0.00037 0.00033 -0.00122 88 3PX 0.00107 -0.00103 0.00054 0.00041 0.00059 89 3PY -0.00035 -0.00086 -0.00016 -0.00015 0.00017 90 3PZ 0.00011 0.00030 0.00009 -0.00001 -0.00003 91 4S 0.01252 0.00997 -0.00113 -0.00051 0.00045 92 4PX 0.02131 -0.01868 -0.00388 -0.00332 -0.00209 93 4PY 0.00212 -0.01075 0.00063 0.00128 0.00115 94 4PZ -0.00169 0.00341 0.00027 -0.00023 -0.00010 95 5S -0.01244 -0.00838 0.01556 0.00117 0.00491 96 5PX 0.00141 -0.00631 0.01500 0.00242 -0.01357 97 5PY 0.00329 -0.00688 -0.01266 -0.00189 -0.00366 98 5PZ -0.00246 0.00210 0.00342 0.00125 0.00309 99 6D 0 0.00005 0.00005 -0.00000 -0.00000 0.00014 100 6D+1 -0.00003 -0.00007 -0.00002 -0.00001 0.00003 101 6D-1 0.00001 0.00000 0.00001 -0.00001 0.00002 102 6D+2 -0.00003 -0.00007 0.00003 0.00003 -0.00015 103 6D-2 0.00003 0.00016 0.00000 0.00001 -0.00005 104 7D 0 -0.00031 -0.00128 -0.00013 -0.00012 -0.00090 105 7D+1 0.00005 0.00008 0.00035 0.00014 -0.00021 106 7D-1 0.00004 -0.00049 -0.00001 0.00007 -0.00006 107 7D+2 0.00052 0.00048 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0.021386 -0.005283 -0.066051 3 C -0.791975 0.011085 -0.012031 0.048711 0.051793 -0.402761 4 C -0.987206 -0.012342 -0.014700 0.201137 -0.152821 0.156864 5 C -0.218299 0.005789 -0.044269 0.242474 -0.102347 0.138198 6 C 0.840012 -0.079022 0.411875 -0.458973 -0.021311 0.039909 7 C 6.407630 0.417140 -0.013939 -0.121924 0.000270 0.030540 8 H 0.417140 0.586595 -0.005286 -0.000491 -0.000129 0.000259 9 H -0.013939 -0.005286 0.568628 -0.001936 0.001385 0.000058 10 O -0.121924 -0.000491 -0.001936 8.450866 0.218179 -0.023920 11 C 0.000270 -0.000129 0.001385 0.218179 4.730946 0.225015 12 O 0.030540 0.000259 0.000058 -0.023920 0.225015 8.427316 13 H 0.002626 -0.000001 -0.000008 -0.042538 0.428672 -0.043208 14 H -0.003231 0.000000 -0.000010 -0.064787 0.420577 -0.064184 15 H -0.005281 -0.000370 0.000102 0.000243 0.002025 -0.002501 16 O -0.047690 0.000148 0.000057 0.000009 -0.000097 0.000212 17 C -0.026428 0.001049 0.000010 -0.000069 0.000699 -0.000016 18 C 0.011794 0.000188 0.000040 -0.000044 -0.001353 0.000391 19 N -0.082035 0.000325 0.000102 0.000200 0.001690 0.000870 20 C 0.038018 0.001593 0.000051 -0.000157 -0.000403 -0.000515 21 H -0.006459 -0.000128 -0.000008 0.000022 0.000153 0.000057 22 H -0.005499 -0.000011 0.000000 -0.000001 0.000004 -0.000001 23 H 0.012428 0.000311 -0.000000 0.000000 -0.000020 -0.000001 24 H -0.002191 -0.000000 0.000000 -0.000000 0.000016 -0.000000 25 H 0.011963 0.000053 0.000000 0.000000 0.000001 0.000000 26 H 0.004581 -0.000005 0.000000 0.000000 0.000015 0.000002 27 H -0.003630 0.000007 0.000000 -0.000000 -0.000002 0.000001 28 H 0.009786 0.010642 -0.000044 -0.000010 -0.000190 0.000026 13 14 15 16 17 18 1 C -0.000114 -0.000227 -0.037745 0.320142 -0.343700 0.340421 2 C -0.008049 0.012771 -0.043576 -0.000266 0.028836 -0.325256 3 C -0.011809 0.018306 0.459341 -0.045689 0.103715 -0.083137 4 C -0.000782 0.008778 -0.021607 0.074989 0.010346 0.021920 5 C 0.021761 -0.022304 -0.010649 0.032831 0.009969 -0.000299 6 C -0.007188 0.019181 -0.014284 -0.032242 -0.017257 0.002347 7 C 0.002626 -0.003231 -0.005281 -0.047690 -0.026428 0.011794 8 H -0.000001 0.000000 -0.000370 0.000148 0.001049 0.000188 9 H -0.000008 -0.000010 0.000102 0.000057 0.000010 0.000040 10 O -0.042538 -0.064787 0.000243 0.000009 -0.000069 -0.000044 11 C 0.428672 0.420577 0.002025 -0.000097 0.000699 -0.001353 12 O -0.043208 -0.064184 -0.002501 0.000212 -0.000016 0.000391 13 H 0.597784 -0.064655 -0.000008 0.000001 0.000009 -0.000001 14 H -0.064655 0.622994 -0.000004 -0.000000 -0.000022 0.000002 15 H -0.000008 -0.000004 0.543686 0.003201 -0.000845 0.002024 16 O 0.000001 -0.000000 0.003201 8.152417 0.197867 -0.129144 17 C 0.000009 -0.000022 -0.000845 0.197867 5.198316 0.013596 18 C -0.000001 0.000002 0.002024 -0.129144 0.013596 5.437937 19 N 0.000010 -0.000036 0.010550 -0.037585 -0.020755 0.208682 20 C -0.000019 0.000093 0.001105 0.004350 -0.015963 -0.127239 21 H 0.000000 -0.000005 0.000009 0.000534 0.000710 0.004281 22 H -0.000000 -0.000000 0.000004 -0.000116 -0.001293 0.005380 23 H 0.000000 0.000000 0.000026 0.000374 0.001744 -0.011941 24 H -0.000000 0.000000 0.000063 0.006534 -0.021021 0.396705 25 H 0.000000 -0.000000 -0.000000 -0.003781 -0.051089 0.398071 26 H -0.000000 -0.000000 0.000144 -0.059225 0.452768 -0.068017 27 H -0.000000 0.000000 0.000016 -0.052485 0.429187 -0.035809 28 H -0.000000 0.000000 0.000146 -0.063734 0.013661 0.004112 19 20 21 22 23 24 1 C -0.173891 -0.117988 -0.011757 0.012044 -0.014671 -0.001571 2 C 0.000806 -0.023424 0.009074 -0.000996 -0.018529 0.015509 3 C 0.315565 -0.025038 0.019055 0.004094 -0.011394 0.007703 4 C 0.048921 -0.027849 0.006138 0.002209 -0.002842 0.000895 5 C 0.061471 -0.002032 0.005877 0.000316 -0.000611 0.000272 6 C -0.069761 0.036968 -0.005247 -0.001641 0.004617 -0.000385 7 C -0.082035 0.038018 -0.006459 -0.005499 0.012428 -0.002191 8 H 0.000325 0.001593 -0.000128 -0.000011 0.000311 -0.000000 9 H 0.000102 0.000051 -0.000008 0.000000 -0.000000 0.000000 10 O 0.000200 -0.000157 0.000022 -0.000001 0.000000 -0.000000 11 C 0.001690 -0.000403 0.000153 0.000004 -0.000020 0.000016 12 O 0.000870 -0.000515 0.000057 -0.000001 -0.000001 -0.000000 13 H 0.000010 -0.000019 0.000000 -0.000000 0.000000 -0.000000 14 H -0.000036 0.000093 -0.000005 -0.000000 0.000000 0.000000 15 H 0.010550 0.001105 0.000009 0.000004 0.000026 0.000063 16 O -0.037585 0.004350 0.000534 -0.000116 0.000374 0.006534 17 C -0.020755 -0.015963 0.000710 -0.001293 0.001744 -0.021021 18 C 0.208682 -0.127239 0.004281 0.005380 -0.011941 0.396705 19 N 6.801720 0.312641 -0.045216 -0.046257 -0.052956 -0.044182 20 C 0.312641 4.970771 0.408683 0.406555 0.429872 -0.003650 21 H -0.045216 0.408683 0.541705 -0.022511 -0.038323 0.000107 22 H -0.046257 0.406555 -0.022511 0.568112 -0.042882 0.003920 23 H -0.052956 0.429872 -0.038323 -0.042882 0.603264 -0.002394 24 H -0.044182 -0.003650 0.000107 0.003920 -0.002394 0.594188 25 H -0.056577 0.016544 -0.000518 -0.002712 0.018248 -0.053752 26 H 0.002194 -0.000291 0.000028 0.000007 0.000023 -0.008113 27 H 0.008601 0.000916 0.000023 -0.000042 0.000107 0.003837 28 H -0.068217 0.022469 -0.002938 -0.001115 0.015532 -0.001279 25 26 27 28 1 C -0.018826 -0.051318 0.016752 0.571710 2 C 0.020751 0.060793 -0.034310 -0.281013 3 C -0.009585 0.001611 0.008221 0.004269 4 C -0.002649 -0.011661 0.003205 0.008187 5 C -0.000059 -0.000610 0.000271 0.000975 6 C 0.001869 0.000776 -0.000742 0.003810 7 C 0.011963 0.004581 -0.003630 0.009786 8 H 0.000053 -0.000005 0.000007 0.010642 9 H 0.000000 0.000000 0.000000 -0.000044 10 O 0.000000 0.000000 -0.000000 -0.000010 11 C 0.000001 0.000015 -0.000002 -0.000190 12 O 0.000000 0.000002 0.000001 0.000026 13 H 0.000000 -0.000000 -0.000000 -0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 15 H -0.000000 0.000144 0.000016 0.000146 16 O -0.003781 -0.059225 -0.052485 -0.063734 17 C -0.051089 0.452768 0.429187 0.013661 18 C 0.398071 -0.068017 -0.035809 0.004112 19 N -0.056577 0.002194 0.008601 -0.068217 20 C 0.016544 -0.000291 0.000916 0.022469 21 H -0.000518 0.000028 0.000023 -0.002938 22 H -0.002712 0.000007 -0.000042 -0.001115 23 H 0.018248 0.000023 0.000107 0.015532 24 H -0.053752 -0.008113 0.003837 -0.001279 25 H 0.635341 0.007876 -0.010908 0.011356 26 H 0.007876 0.621419 -0.059930 -0.001631 27 H -0.010908 -0.059930 0.617397 0.003208 28 H 0.011356 -0.001631 0.003208 0.677469 Mulliken charges: 1 1 C -0.357665 2 C 0.715028 3 C -0.288590 4 C 0.211464 5 C 0.422471 6 C -0.293066 7 C -0.338629 8 H 0.081359 9 H 0.094986 10 O -0.466528 11 C 0.217604 12 O -0.466424 13 H 0.127517 14 H 0.116764 15 H 0.114183 16 O -0.321612 17 C 0.035973 18 C -0.065652 19 N -0.076880 20 C -0.306061 21 H 0.136651 22 H 0.122433 23 H 0.110019 24 H 0.108788 25 H 0.088382 26 H 0.108562 27 H 0.106108 28 H 0.062815 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.294850 2 C 0.715028 3 C -0.174406 4 C 0.211464 5 C 0.422471 6 C -0.198079 7 C -0.257270 10 O -0.466528 11 C 0.461884 12 O -0.466424 16 O -0.321612 17 C 0.250643 18 C 0.131518 19 N -0.076880 20 C 0.063041 Electronic spatial extent (au): = 3663.9560 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7259 Y= 0.3392 Z= 1.7584 Tot= 1.9323 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.3257 YY= -86.1839 ZZ= -91.6078 XY= 1.6986 XZ= 0.1465 YZ= -0.8362 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.7135 YY= -2.1448 ZZ= -7.5687 XY= 1.6986 XZ= 0.1465 YZ= -0.8362 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.0361 YYY= 0.0834 ZZZ= 11.7983 XYY= -0.5893 XXY= -34.1717 XXZ= 12.9002 XZZ= -6.0008 YZZ= -2.6937 YYZ= -7.4217 XYZ= 2.8844 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3408.1657 YYYY= -642.8310 ZZZZ= -494.0631 XXXY= 95.2331 XXXZ= -69.7905 YYYX= -25.4353 YYYZ= -11.9119 ZZZX= -1.2348 ZZZY= 2.4302 XXYY= -698.9543 XXZZ= -678.2787 YYZZ= -194.2818 XXYZ= -3.1666 YYXZ= 1.9044 ZZXY= 4.2358 N-N= 1.007432549676D+03 E-N=-3.666742067212D+03 KE= 7.047948909669D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.173058 29.127096 2 O -19.171444 29.127128 3 O -19.124766 29.127181 4 O -14.315492 22.052682 5 O -10.294397 15.961634 6 O -10.251221 15.960221 7 O -10.236732 15.951874 8 O -10.235045 15.953445 9 O -10.218408 15.958288 10 O -10.201977 15.955955 11 O -10.193361 15.955953 12 O -10.180827 15.950690 13 O -10.179535 15.951100 14 O -10.177585 15.950837 15 O -10.176956 15.953281 16 O -1.133367 2.327775 17 O -1.052541 2.283398 18 O -1.041809 2.819120 19 O -0.919732 2.021727 20 O -0.869276 1.570977 21 O -0.790417 1.629983 22 O -0.762123 1.698919 23 O -0.748401 1.677158 24 O -0.709565 1.637402 25 O -0.680646 1.760816 26 O -0.635970 1.735330 27 O -0.629934 1.681637 28 O -0.615818 1.581215 29 O -0.590587 1.687244 30 O -0.536957 1.479220 31 O -0.530127 1.404903 32 O -0.525303 1.560076 33 O -0.511149 1.371075 34 O -0.503764 1.315433 35 O -0.479007 1.633194 36 O -0.462288 1.353049 37 O -0.452935 1.518999 38 O -0.449562 1.297987 39 O -0.438232 1.257940 40 O -0.423301 1.537485 41 O -0.415340 1.587299 42 O -0.400800 1.183819 43 O -0.396796 1.560765 44 O -0.393587 2.288718 45 O -0.388396 1.480739 46 O -0.374562 1.572453 47 O -0.373933 1.830938 48 O -0.368776 1.915093 49 O -0.354539 1.696172 50 O -0.331379 2.048136 51 O -0.321273 1.492526 52 O -0.266752 1.925634 53 O -0.250097 1.586845 54 O -0.234795 1.656596 55 O -0.217830 1.792281 56 V -0.018321 1.390620 57 V -0.003860 1.497132 58 V 0.001905 0.398102 59 V 0.010242 0.332596 60 V 0.015547 0.320155 61 V 0.020172 0.331471 62 V 0.025735 0.322325 63 V 0.029635 0.464744 64 V 0.037696 0.354942 65 V 0.039158 0.388119 66 V 0.042776 0.462648 67 V 0.045306 0.340489 68 V 0.054850 0.374071 69 V 0.060167 0.340394 70 V 0.063975 0.327062 71 V 0.071745 0.467453 72 V 0.074310 0.412777 73 V 0.080438 0.397952 74 V 0.085378 0.350265 75 V 0.094067 0.347474 76 V 0.096118 0.350986 77 V 0.103152 0.709573 78 V 0.110031 0.610380 79 V 0.113941 0.481492 80 V 0.118692 0.840209 81 V 0.127309 1.235638 82 V 0.130364 0.482661 83 V 0.131548 0.585494 84 V 0.137331 0.723874 85 V 0.143846 0.584289 86 V 0.146948 0.754981 87 V 0.148472 0.899821 88 V 0.152595 0.598564 89 V 0.156446 0.799740 90 V 0.163550 0.932538 91 V 0.168901 0.884055 92 V 0.172264 1.203516 93 V 0.175535 0.829513 94 V 0.180213 0.706953 95 V 0.181915 0.701472 96 V 0.187955 0.906389 97 V 0.190945 0.871496 98 V 0.193454 1.090072 99 V 0.198616 1.032276 100 V 0.199482 0.837271 101 V 0.205210 0.991434 102 V 0.207294 0.795608 103 V 0.211434 0.947995 104 V 0.214427 0.943470 105 V 0.220015 0.828274 106 V 0.225508 0.882168 107 V 0.228745 1.016422 108 V 0.235727 0.803414 109 V 0.236383 0.964013 110 V 0.237304 0.778462 111 V 0.247177 0.899789 112 V 0.252991 0.870772 113 V 0.256859 0.767812 114 V 0.259279 0.924661 115 V 0.263946 0.831290 116 V 0.272353 1.088208 117 V 0.273668 0.969565 118 V 0.281704 1.021935 119 V 0.287803 1.174137 120 V 0.289762 1.220293 121 V 0.294152 1.686384 122 V 0.296028 1.298994 123 V 0.298374 0.931410 124 V 0.304325 0.982817 125 V 0.307846 1.005032 126 V 0.311639 1.132906 127 V 0.316420 0.777632 128 V 0.321383 1.159173 129 V 0.326399 1.137378 130 V 0.328584 0.933802 131 V 0.338118 1.070804 132 V 0.343306 1.200321 133 V 0.345541 1.461943 134 V 0.355763 0.999987 135 V 0.363391 1.095849 136 V 0.376198 1.258294 137 V 0.377204 1.222721 138 V 0.388140 1.759430 139 V 0.402021 1.184228 140 V 0.405328 1.227175 141 V 0.409987 1.317490 142 V 0.430925 1.647317 143 V 0.437201 1.338358 144 V 0.453869 1.284320 145 V 0.461731 1.312838 146 V 0.466973 1.177183 147 V 0.469924 1.211642 148 V 0.481431 1.158339 149 V 0.489279 1.478573 150 V 0.496076 1.406465 151 V 0.504298 1.436029 152 V 0.512695 1.505876 153 V 0.518780 1.393690 154 V 0.525025 1.379443 155 V 0.534920 1.694540 156 V 0.535562 1.355456 157 V 0.550172 1.392738 158 V 0.552826 1.491265 159 V 0.564729 1.430908 160 V 0.570975 1.709246 161 V 0.584468 1.824888 162 V 0.588447 1.614523 163 V 0.598201 1.533029 164 V 0.603580 1.505015 165 V 0.610055 1.599968 166 V 0.619141 1.789469 167 V 0.626958 1.616165 168 V 0.637449 1.513200 169 V 0.643084 1.501535 170 V 0.645878 1.703084 171 V 0.648821 1.743075 172 V 0.661378 1.738090 173 V 0.663131 1.717392 174 V 0.667769 1.902251 175 V 0.670510 1.796709 176 V 0.683027 1.588361 177 V 0.685587 1.853323 178 V 0.692236 1.642034 179 V 0.698907 1.712383 180 V 0.701130 1.856724 181 V 0.706354 1.651260 182 V 0.714007 1.798961 183 V 0.718730 1.768309 184 V 0.724189 1.762318 185 V 0.731373 1.627222 186 V 0.739395 2.253378 187 V 0.745920 1.755397 188 V 0.755617 1.703681 189 V 0.762685 1.727182 190 V 0.775270 1.643554 191 V 0.785316 1.644853 192 V 0.798515 1.692335 193 V 0.804589 1.851173 194 V 0.813083 1.836651 195 V 0.820941 1.833423 196 V 0.824347 1.720831 197 V 0.836967 1.840586 198 V 0.848535 1.897029 199 V 0.858115 1.900816 200 V 0.864040 1.744675 201 V 0.875056 1.844862 202 V 0.891764 1.728413 203 V 0.899819 1.756014 204 V 0.908210 1.800034 205 V 0.914207 1.899351 206 V 0.938980 1.732291 207 V 0.941997 1.799960 208 V 0.952811 1.893497 209 V 0.964869 1.794414 210 V 0.978111 1.767454 211 V 0.986957 1.770004 212 V 1.006411 1.776342 213 V 1.014440 1.830072 214 V 1.022049 1.844725 215 V 1.028987 1.978271 216 V 1.039137 1.888105 217 V 1.051554 1.944260 218 V 1.058785 1.900873 219 V 1.071912 1.914129 220 V 1.079910 1.865653 221 V 1.094431 1.994407 222 V 1.104727 2.168355 223 V 1.114445 2.076929 224 V 1.130650 2.015639 225 V 1.136344 2.082789 226 V 1.142943 2.046536 227 V 1.151097 2.040982 228 V 1.154528 2.077013 229 V 1.173405 2.230993 230 V 1.191994 2.093971 231 V 1.196343 2.048846 232 V 1.198172 2.199087 233 V 1.204995 2.080182 234 V 1.219400 2.118469 235 V 1.226039 2.070382 236 V 1.229385 2.088109 237 V 1.237918 2.223586 238 V 1.244798 2.077478 239 V 1.259496 2.175185 240 V 1.269139 2.408978 241 V 1.283747 2.461405 242 V 1.299297 2.231072 243 V 1.309688 2.354590 244 V 1.314594 2.356597 245 V 1.331162 2.449567 246 V 1.332972 2.347312 247 V 1.346711 2.540759 248 V 1.366097 2.454978 249 V 1.368000 2.452631 250 V 1.372552 2.303320 251 V 1.385205 2.470293 252 V 1.387204 2.468280 253 V 1.421452 2.461444 254 V 1.424648 2.556247 255 V 1.440871 2.604313 256 V 1.447278 2.515829 257 V 1.467271 2.611058 258 V 1.479072 2.668484 259 V 1.496241 2.432592 260 V 1.501658 2.623020 261 V 1.518593 2.508364 262 V 1.526219 2.640472 263 V 1.551948 2.600579 264 V 1.572314 2.624155 265 V 1.585017 2.908872 266 V 1.586339 2.704305 267 V 1.619648 2.651125 268 V 1.638626 3.038805 269 V 1.649847 2.964881 270 V 1.663427 2.970504 271 V 1.677012 2.806062 272 V 1.703745 2.815031 273 V 1.717669 2.694904 274 V 1.729643 2.857155 275 V 1.746193 2.773683 276 V 1.751871 2.786775 277 V 1.754783 3.148545 278 V 1.785646 2.877409 279 V 1.798545 2.910376 280 V 1.808327 2.888456 281 V 1.825598 2.867301 282 V 1.836281 2.990745 283 V 1.851200 2.921510 284 V 1.856259 2.925072 285 V 1.867070 2.962975 286 V 1.879240 2.972357 287 V 1.896586 3.081949 288 V 1.923360 2.974870 289 V 1.954390 3.010397 290 V 1.959623 3.018960 291 V 1.978437 3.193085 292 V 1.981355 3.267826 293 V 1.993531 3.301455 294 V 2.002154 2.966233 295 V 2.021062 3.305416 296 V 2.059188 3.122845 297 V 2.065908 3.446718 298 V 2.103337 3.200439 299 V 2.130957 3.327439 300 V 2.161004 3.446818 301 V 2.186795 3.416130 302 V 2.198996 3.907335 303 V 2.208824 4.014539 304 V 2.215512 3.701213 305 V 2.226791 3.770631 306 V 2.245356 3.870988 307 V 2.247756 3.880944 308 V 2.265088 3.810496 309 V 2.274848 4.055680 310 V 2.288536 3.912041 311 V 2.312091 3.691418 312 V 2.326802 3.873437 313 V 2.363244 4.112714 314 V 2.366771 4.019153 315 V 2.374890 4.009752 316 V 2.387710 4.185952 317 V 2.400813 4.124178 318 V 2.420919 3.525660 319 V 2.428139 3.854154 320 V 2.438669 3.747592 321 V 2.464491 4.418959 322 V 2.472344 4.367232 323 V 2.483497 4.006692 324 V 2.514289 3.920730 325 V 2.530284 3.841744 326 V 2.551596 3.691896 327 V 2.585855 3.924434 328 V 2.606662 3.881459 329 V 2.613133 3.936390 330 V 2.638503 3.948601 331 V 2.645502 4.142001 332 V 2.675154 5.981545 333 V 2.705937 4.227588 334 V 2.723668 4.192401 335 V 2.731683 4.186077 336 V 2.765779 4.202695 337 V 2.782809 4.293152 338 V 2.789453 4.379571 339 V 2.811084 4.378780 340 V 2.818974 4.574285 341 V 2.857902 4.585305 342 V 2.873558 5.640491 343 V 2.889521 5.187631 344 V 2.919948 6.125021 345 V 2.927772 5.639043 346 V 2.936230 5.217463 347 V 2.947574 4.987376 348 V 2.966276 5.060111 349 V 2.995147 5.667811 350 V 3.025888 5.162449 351 V 3.071785 5.671466 352 V 3.082397 5.361503 353 V 3.109168 5.504370 354 V 3.120734 5.641258 355 V 3.136689 5.837786 356 V 3.167519 5.249719 357 V 3.181510 5.601697 358 V 3.195686 5.416355 359 V 3.228856 5.739961 360 V 3.245393 5.829829 361 V 3.254204 5.762653 362 V 3.282263 5.670582 363 V 3.288805 5.652288 364 V 3.296654 5.773393 365 V 3.305541 5.551951 366 V 3.317864 5.517958 367 V 3.328478 5.271675 368 V 3.339146 5.290225 369 V 3.347322 5.535629 370 V 3.357616 5.492195 371 V 3.359754 5.366260 372 V 3.370253 5.914279 373 V 3.389070 5.753008 374 V 3.404332 5.904200 375 V 3.413251 5.944603 376 V 3.418924 6.038153 377 V 3.424975 5.762326 378 V 3.443117 6.264052 379 V 3.459121 5.756228 380 V 3.483250 5.995837 381 V 3.502780 5.973549 382 V 3.508260 5.816907 383 V 3.517546 5.691736 384 V 3.529579 5.828938 385 V 3.536580 5.837710 386 V 3.556918 5.626717 387 V 3.576373 5.845713 388 V 3.579318 5.927616 389 V 3.582686 5.825777 390 V 3.601386 6.461056 391 V 3.614295 5.629975 392 V 3.630470 5.669844 393 V 3.646575 5.829204 394 V 3.650160 5.730109 395 V 3.658340 5.894523 396 V 3.663713 6.026546 397 V 3.681888 5.962785 398 V 3.692254 5.759704 399 V 3.698644 6.034832 400 V 3.705685 5.819444 401 V 3.731163 6.188182 402 V 3.761295 6.321776 403 V 3.773323 5.788815 404 V 3.780964 6.421489 405 V 3.810824 6.136618 406 V 3.819316 6.270080 407 V 3.839864 6.066146 408 V 3.859587 6.013875 409 V 3.879772 6.224708 410 V 3.892461 6.122812 411 V 3.911853 6.203924 412 V 3.960400 6.572843 413 V 3.967560 6.438812 414 V 3.999924 6.398691 415 V 4.032768 6.167124 416 V 4.066239 6.678905 417 V 4.076996 6.489215 418 V 4.089153 6.473860 419 V 4.145099 6.204606 420 V 4.160763 6.286914 421 V 4.174763 6.302259 422 V 4.180745 6.356764 423 V 4.206174 6.238073 424 V 4.238440 6.507623 425 V 4.271062 6.378412 426 V 4.312296 6.376558 427 V 4.322016 7.027740 428 V 4.348357 7.846094 429 V 4.445973 6.940398 430 V 4.511843 7.268930 431 V 4.525306 7.219387 432 V 4.665767 7.353383 433 V 4.799144 7.835516 434 V 4.851155 8.199884 435 V 4.974815 9.167092 436 V 5.030221 11.790854 437 V 5.068902 11.801273 438 V 5.077405 9.487122 439 V 5.154969 11.405322 440 V 5.241276 7.960995 441 V 5.277346 7.978027 442 V 5.300283 8.374991 443 V 5.338327 8.766460 444 V 5.418636 11.798629 445 V 5.469949 8.798196 446 V 5.528927 8.267942 447 V 5.577690 11.884861 448 V 5.667368 11.171829 449 V 5.699911 11.887749 450 V 5.763663 10.680217 451 V 5.945010 12.146494 452 V 6.957152 10.402190 453 V 6.971971 10.419975 454 V 7.008394 10.445849 455 V 7.062453 10.451299 456 V 7.069475 10.509367 457 V 7.101175 10.546221 458 V 7.123373 10.593864 459 V 7.153966 10.553834 460 V 7.183040 10.572101 461 V 7.301799 10.721171 462 V 7.317118 10.777688 463 V 7.349900 10.798066 464 V 7.450127 10.958242 465 V 7.519082 10.958006 466 V 7.530968 11.040290 467 V 23.700482 60.280946 468 V 23.894710 60.322171 469 V 23.924351 60.319779 470 V 23.966452 60.376812 471 V 24.047415 60.389230 472 V 24.067000 60.394420 473 V 24.109469 60.426222 474 V 24.127355 60.452204 475 V 24.164878 60.442638 476 V 24.211842 60.493626 477 V 24.259861 60.507486 478 V 35.598394 89.012754 479 V 50.024102 123.685056 480 V 50.059427 123.672992 481 V 50.096074 123.677149 Total kinetic energy from orbitals= 7.047948909669D+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: C11H13O3N piperonal O-NMe acetal conformer 3 Storage needed: 702730 in NPA, 935416 in NBO ( 104853400 available) GSVD: LWork= 123785 too small for GESVD, short by 93135 words or 93135 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99905 -10.12188 2 C 1 S Val( 2S) 0.90510 -0.19154 3 C 1 S Ryd( 3S) 0.00359 1.21037 4 C 1 S Ryd( 4S) 0.00005 3.39089 5 C 1 S Ryd( 5S) 0.00001 20.80893 6 C 1 px Val( 2p) 1.00522 -0.08484 7 C 1 px Ryd( 3p) 0.00288 1.04929 8 C 1 px Ryd( 4p) 0.00023 1.32000 9 C 1 px Ryd( 5p) 0.00010 2.35607 10 C 1 py Val( 2p) 0.99317 -0.08725 11 C 1 py Ryd( 3p) 0.00737 1.08655 12 C 1 py Ryd( 4p) 0.00015 1.42304 13 C 1 py Ryd( 5p) 0.00010 2.41234 14 C 1 pz Val( 2p) 0.74060 -0.06040 15 C 1 pz Ryd( 3p) 0.00588 0.80273 16 C 1 pz Ryd( 4p) 0.00029 1.47545 17 C 1 pz Ryd( 5p) 0.00013 2.30886 18 C 1 dxy Ryd( 3d) 0.00100 2.12127 19 C 1 dxy Ryd( 4d) 0.00037 3.22078 20 C 1 dxz Ryd( 3d) 0.00143 2.04790 21 C 1 dxz Ryd( 4d) 0.00027 3.01827 22 C 1 dyz Ryd( 3d) 0.00146 2.17863 23 C 1 dyz Ryd( 4d) 0.00020 3.19025 24 C 1 dx2y2 Ryd( 3d) 0.00203 2.17963 25 C 1 dx2y2 Ryd( 4d) 0.00019 3.31337 26 C 1 dz2 Ryd( 3d) 0.00144 2.13292 27 C 1 dz2 Ryd( 4d) 0.00028 3.24703 28 C 2 S Cor( 1S) 1.99897 -10.03211 29 C 2 S Val( 2S) 0.88456 -0.13707 30 C 2 S Ryd( 4S) 0.00161 1.09558 31 C 2 S Ryd( 3S) 0.00007 0.94613 32 C 2 S Ryd( 5S) 0.00002 22.09519 33 C 2 px Val( 2p) 1.05069 -0.05382 34 C 2 px Ryd( 4p) 0.00651 1.34779 35 C 2 px Ryd( 3p) 0.00005 0.85008 36 C 2 px Ryd( 5p) 0.00009 3.67035 37 C 2 py Val( 2p) 1.07775 -0.05708 38 C 2 py Ryd( 4p) 0.00413 1.17444 39 C 2 py Ryd( 3p) 0.00014 0.91361 40 C 2 py Ryd( 5p) 0.00013 3.61464 41 C 2 pz Val( 2p) 1.03943 -0.09815 42 C 2 pz Ryd( 3p) 0.00281 0.68246 43 C 2 pz Ryd( 4p) 0.00014 0.68786 44 C 2 pz Ryd( 5p) 0.00003 2.91792 45 C 2 dxy Ryd( 3d) 0.00065 2.19289 46 C 2 dxy Ryd( 4d) 0.00070 3.73989 47 C 2 dxz Ryd( 3d) 0.00044 1.33124 48 C 2 dxz Ryd( 4d) 0.00023 3.51728 49 C 2 dyz Ryd( 3d) 0.00045 1.46935 50 C 2 dyz Ryd( 4d) 0.00033 3.46126 51 C 2 dx2y2 Ryd( 3d) 0.00072 2.17327 52 C 2 dx2y2 Ryd( 4d) 0.00072 3.60239 53 C 2 dz2 Ryd( 3d) 0.00106 1.76626 54 C 2 dz2 Ryd( 4d) 0.00010 3.56984 55 C 3 S Cor( 1S) 1.99892 -10.02606 56 C 3 S Val( 2S) 0.93379 -0.14946 57 C 3 S Ryd( 4S) 0.00150 1.84630 58 C 3 S Ryd( 3S) 0.00005 1.60909 59 C 3 S Ryd( 5S) 0.00002 20.31770 60 C 3 px Val( 2p) 1.07821 -0.05436 61 C 3 px Ryd( 4p) 0.00484 1.28377 62 C 3 px Ryd( 3p) 0.00009 1.06510 63 C 3 px Ryd( 5p) 0.00017 3.15614 64 C 3 py Val( 2p) 1.16409 -0.06395 65 C 3 py Ryd( 4p) 0.00482 1.31456 66 C 3 py Ryd( 3p) 0.00019 0.85776 67 C 3 py Ryd( 5p) 0.00011 2.98473 68 C 3 pz Val( 2p) 1.02404 -0.10478 69 C 3 pz Ryd( 3p) 0.00173 0.67169 70 C 3 pz Ryd( 4p) 0.00040 0.68190 71 C 3 pz Ryd( 5p) 0.00002 2.70696 72 C 3 dxy Ryd( 3d) 0.00068 1.98793 73 C 3 dxy Ryd( 4d) 0.00047 3.75028 74 C 3 dxz Ryd( 3d) 0.00064 1.40036 75 C 3 dxz Ryd( 4d) 0.00015 3.25939 76 C 3 dyz Ryd( 3d) 0.00078 1.41878 77 C 3 dyz Ryd( 4d) 0.00008 3.25503 78 C 3 dx2y2 Ryd( 3d) 0.00114 2.39741 79 C 3 dx2y2 Ryd( 4d) 0.00038 3.79922 80 C 3 dz2 Ryd( 3d) 0.00142 1.88258 81 C 3 dz2 Ryd( 4d) 0.00006 3.42654 82 C 4 S Cor( 1S) 1.99864 -10.09776 83 C 4 S Val( 2S) 0.82485 -0.13250 84 C 4 S Ryd( 3S) 0.00086 1.85043 85 C 4 S Ryd( 4S) 0.00005 7.78069 86 C 4 S Ryd( 5S) 0.00002 12.66489 87 C 4 px Val( 2p) 1.00397 -0.06070 88 C 4 px Ryd( 4p) 0.00321 1.61178 89 C 4 px Ryd( 3p) 0.00025 1.44841 90 C 4 px Ryd( 5p) 0.00017 2.31638 91 C 4 py Val( 2p) 0.86763 -0.06048 92 C 4 py Ryd( 3p) 0.00809 1.26463 93 C 4 py Ryd( 4p) 0.00011 1.41795 94 C 4 py Ryd( 5p) 0.00012 2.50782 95 C 4 pz Val( 2p) 1.01436 -0.12273 96 C 4 pz Ryd( 3p) 0.00110 0.70242 97 C 4 pz Ryd( 4p) 0.00034 1.28088 98 C 4 pz Ryd( 5p) 0.00004 2.00111 99 C 4 dxy Ryd( 3d) 0.00110 2.43265 100 C 4 dxy Ryd( 4d) 0.00071 3.79091 101 C 4 dxz Ryd( 3d) 0.00120 1.65006 102 C 4 dxz Ryd( 4d) 0.00017 3.16945 103 C 4 dyz Ryd( 3d) 0.00130 1.77016 104 C 4 dyz Ryd( 4d) 0.00017 3.11661 105 C 4 dx2y2 Ryd( 3d) 0.00107 2.64984 106 C 4 dx2y2 Ryd( 4d) 0.00044 3.81622 107 C 4 dz2 Ryd( 3d) 0.00124 2.27271 108 C 4 dz2 Ryd( 4d) 0.00019 3.37978 109 C 5 S Cor( 1S) 1.99864 -10.09936 110 C 5 S Val( 2S) 0.82653 -0.13517 111 C 5 S Ryd( 3S) 0.00093 1.57394 112 C 5 S Ryd( 4S) 0.00007 5.44298 113 C 5 S Ryd( 5S) 0.00002 15.60435 114 C 5 px Val( 2p) 0.75454 -0.04469 115 C 5 px Ryd( 4p) 0.00726 1.26490 116 C 5 px Ryd( 3p) 0.00016 0.90780 117 C 5 px Ryd( 5p) 0.00011 3.26585 118 C 5 py Val( 2p) 1.10089 -0.08058 119 C 5 py Ryd( 4p) 0.00399 1.46994 120 C 5 py Ryd( 3p) 0.00020 0.73454 121 C 5 py Ryd( 5p) 0.00025 2.82393 122 C 5 pz Val( 2p) 1.02523 -0.12509 123 C 5 pz Ryd( 4p) 0.00118 0.71814 124 C 5 pz Ryd( 3p) 0.00037 0.57643 125 C 5 pz Ryd( 5p) 0.00004 2.64004 126 C 5 dxy Ryd( 3d) 0.00129 2.56058 127 C 5 dxy Ryd( 4d) 0.00035 3.78704 128 C 5 dxz Ryd( 3d) 0.00179 1.66732 129 C 5 dxz Ryd( 4d) 0.00015 3.07998 130 C 5 dyz Ryd( 3d) 0.00087 1.83342 131 C 5 dyz Ryd( 4d) 0.00025 3.18124 132 C 5 dx2y2 Ryd( 3d) 0.00090 2.31432 133 C 5 dx2y2 Ryd( 4d) 0.00079 3.75807 134 C 5 dz2 Ryd( 3d) 0.00115 2.18264 135 C 5 dz2 Ryd( 4d) 0.00023 3.38169 136 C 6 S Cor( 1S) 1.99904 -10.03265 137 C 6 S Val( 2S) 0.94189 -0.16404 138 C 6 S Ryd( 4S) 0.00164 1.40629 139 C 6 S Ryd( 3S) 0.00007 1.05619 140 C 6 S Ryd( 5S) 0.00001 21.12320 141 C 6 px Val( 2p) 1.09507 -0.05966 142 C 6 px Ryd( 4p) 0.00475 1.05654 143 C 6 px Ryd( 3p) 0.00028 0.67271 144 C 6 px Ryd( 5p) 0.00015 3.24827 145 C 6 py Val( 2p) 1.13772 -0.06903 146 C 6 py Ryd( 4p) 0.00448 1.24192 147 C 6 py Ryd( 3p) 0.00025 0.62849 148 C 6 py Ryd( 5p) 0.00012 3.15249 149 C 6 pz Val( 2p) 1.05592 -0.11141 150 C 6 pz Ryd( 4p) 0.00168 0.59017 151 C 6 pz Ryd( 3p) 0.00047 0.43871 152 C 6 pz Ryd( 5p) 0.00003 2.75700 153 C 6 dxy Ryd( 3d) 0.00080 2.13842 154 C 6 dxy Ryd( 4d) 0.00071 3.65747 155 C 6 dxz Ryd( 3d) 0.00026 1.42492 156 C 6 dxz Ryd( 4d) 0.00021 3.16377 157 C 6 dyz Ryd( 3d) 0.00091 1.47460 158 C 6 dyz Ryd( 4d) 0.00007 3.18903 159 C 6 dx2y2 Ryd( 3d) 0.00065 2.09111 160 C 6 dx2y2 Ryd( 4d) 0.00033 3.64473 161 C 6 dz2 Ryd( 3d) 0.00134 1.80397 162 C 6 dz2 Ryd( 4d) 0.00004 3.33348 163 C 7 S Cor( 1S) 1.99907 -10.02869 164 C 7 S Val( 2S) 0.93576 -0.15818 165 C 7 S Ryd( 3S) 0.00077 1.58882 166 C 7 S Ryd( 4S) 0.00010 2.21927 167 C 7 S Ryd( 5S) 0.00002 19.97796 168 C 7 px Val( 2p) 1.07650 -0.04930 169 C 7 px Ryd( 4p) 0.00430 1.07369 170 C 7 px Ryd( 3p) 0.00033 0.55721 171 C 7 px Ryd( 5p) 0.00012 3.53040 172 C 7 py Val( 2p) 1.13579 -0.05694 173 C 7 py Ryd( 4p) 0.00491 1.00247 174 C 7 py Ryd( 3p) 0.00027 0.59683 175 C 7 py Ryd( 5p) 0.00007 3.41195 176 C 7 pz Val( 2p) 1.02685 -0.10528 177 C 7 pz Ryd( 4p) 0.00136 0.59560 178 C 7 pz Ryd( 3p) 0.00052 0.36636 179 C 7 pz Ryd( 5p) 0.00004 2.87818 180 C 7 dxy Ryd( 3d) 0.00078 2.01358 181 C 7 dxy Ryd( 4d) 0.00069 3.70555 182 C 7 dxz Ryd( 3d) 0.00050 1.33535 183 C 7 dxz Ryd( 4d) 0.00020 3.25699 184 C 7 dyz Ryd( 3d) 0.00057 1.36458 185 C 7 dyz Ryd( 4d) 0.00010 3.27787 186 C 7 dx2y2 Ryd( 3d) 0.00071 2.05358 187 C 7 dx2y2 Ryd( 4d) 0.00041 3.68989 188 C 7 dz2 Ryd( 3d) 0.00120 1.66994 189 C 7 dz2 Ryd( 4d) 0.00004 3.40617 190 H 8 S Val( 1S) 0.79100 0.04919 191 H 8 S Ryd( 3S) 0.00073 1.65466 192 H 8 S Ryd( 2S) 0.00016 1.52711 193 H 8 px Ryd( 2p) 0.00013 2.71578 194 H 8 py Ryd( 2p) 0.00030 2.79637 195 H 8 pz Ryd( 2p) 0.00023 2.03670 196 H 9 S Val( 1S) 0.77769 0.04250 197 H 9 S Ryd( 2S) 0.00083 1.32040 198 H 9 S Ryd( 3S) 0.00017 1.67997 199 H 9 px Ryd( 2p) 0.00014 2.69100 200 H 9 py Ryd( 2p) 0.00033 2.78180 201 H 9 pz Ryd( 2p) 0.00023 2.03615 202 O 10 S Cor( 1S) 1.99974 -18.96618 203 O 10 S Val( 2S) 1.61967 -0.89864 204 O 10 S Ryd( 4S) 0.00283 1.62793 205 O 10 S Ryd( 3S) 0.00003 1.26210 206 O 10 S Ryd( 5S) 0.00000 49.44438 207 O 10 px Val( 2p) 1.55145 -0.33807 208 O 10 px Ryd( 3p) 0.00205 0.78355 209 O 10 px Ryd( 4p) 0.00082 0.86803 210 O 10 px Ryd( 5p) 0.00007 5.03075 211 O 10 py Val( 2p) 1.55543 -0.32764 212 O 10 py Ryd( 3p) 0.00232 1.00880 213 O 10 py Ryd( 4p) 0.00068 1.06955 214 O 10 py Ryd( 5p) 0.00002 5.00323 215 O 10 pz Val( 2p) 1.79757 -0.32892 216 O 10 pz Ryd( 3p) 0.00144 0.60331 217 O 10 pz Ryd( 4p) 0.00079 0.82474 218 O 10 pz Ryd( 5p) 0.00001 4.94765 219 O 10 dxy Ryd( 3d) 0.00236 1.99987 220 O 10 dxy Ryd( 4d) 0.00007 7.07226 221 O 10 dxz Ryd( 3d) 0.00219 1.78873 222 O 10 dxz Ryd( 4d) 0.00004 6.93014 223 O 10 dyz Ryd( 3d) 0.00228 1.84859 224 O 10 dyz Ryd( 4d) 0.00003 6.95064 225 O 10 dx2y2 Ryd( 3d) 0.00407 2.24513 226 O 10 dx2y2 Ryd( 4d) 0.00004 7.12663 227 O 10 dz2 Ryd( 3d) 0.00214 1.80615 228 O 10 dz2 Ryd( 4d) 0.00002 6.92199 229 C 11 S Cor( 1S) 1.99930 -10.18400 230 C 11 S Val( 2S) 1.00803 -0.28576 231 C 11 S Ryd( 4S) 0.00195 0.98390 232 C 11 S Ryd( 3S) 0.00008 0.74751 233 C 11 S Ryd( 5S) 0.00001 23.50560 234 C 11 px Val( 2p) 0.83721 -0.11278 235 C 11 px Ryd( 4p) 0.00314 0.97847 236 C 11 px Ryd( 3p) 0.00012 0.76857 237 C 11 px Ryd( 5p) 0.00007 2.01950 238 C 11 py Val( 2p) 0.72217 -0.09683 239 C 11 py Ryd( 4p) 0.00562 0.94252 240 C 11 py Ryd( 3p) 0.00017 0.91390 241 C 11 py Ryd( 5p) 0.00006 2.17597 242 C 11 pz Val( 2p) 1.09936 -0.12898 243 C 11 pz Ryd( 4p) 0.00126 0.90839 244 C 11 pz Ryd( 3p) 0.00053 0.83590 245 C 11 pz Ryd( 5p) 0.00007 2.15813 246 C 11 dxy Ryd( 3d) 0.00165 2.18223 247 C 11 dxy Ryd( 4d) 0.00017 2.96858 248 C 11 dxz Ryd( 3d) 0.00163 1.90998 249 C 11 dxz Ryd( 4d) 0.00013 2.72074 250 C 11 dyz Ryd( 3d) 0.00167 1.98551 251 C 11 dyz Ryd( 4d) 0.00009 2.78969 252 C 11 dx2y2 Ryd( 3d) 0.00157 2.15864 253 C 11 dx2y2 Ryd( 4d) 0.00013 2.94498 254 C 11 dz2 Ryd( 3d) 0.00218 2.10286 255 C 11 dz2 Ryd( 4d) 0.00007 2.96654 256 O 12 S Cor( 1S) 1.99974 -18.96476 257 O 12 S Val( 2S) 1.61970 -0.89708 258 O 12 S Ryd( 4S) 0.00259 1.58855 259 O 12 S Ryd( 3S) 0.00003 1.38489 260 O 12 S Ryd( 5S) 0.00000 49.39244 261 O 12 px Val( 2p) 1.36542 -0.31190 262 O 12 px Ryd( 4p) 0.00141 1.25131 263 O 12 px Ryd( 3p) 0.00069 1.00708 264 O 12 px Ryd( 5p) 0.00002 4.95490 265 O 12 py Val( 2p) 1.69256 -0.35012 266 O 12 py Ryd( 3p) 0.00212 0.74894 267 O 12 py Ryd( 4p) 0.00095 0.82624 268 O 12 py Ryd( 5p) 0.00008 5.07900 269 O 12 pz Val( 2p) 1.84675 -0.32781 270 O 12 pz Ryd( 3p) 0.00195 0.63876 271 O 12 pz Ryd( 4p) 0.00057 0.72999 272 O 12 pz Ryd( 5p) 0.00001 4.96289 273 O 12 dxy Ryd( 3d) 0.00458 2.27771 274 O 12 dxy Ryd( 4d) 0.00004 7.16569 275 O 12 dxz Ryd( 3d) 0.00024 1.78172 276 O 12 dxz Ryd( 4d) 0.00005 6.92315 277 O 12 dyz Ryd( 3d) 0.00327 1.77809 278 O 12 dyz Ryd( 4d) 0.00003 6.91663 279 O 12 dx2y2 Ryd( 3d) 0.00234 2.04031 280 O 12 dx2y2 Ryd( 4d) 0.00008 7.08433 281 O 12 dz2 Ryd( 3d) 0.00266 1.82031 282 O 12 dz2 Ryd( 4d) 0.00001 6.91967 283 H 13 S Val( 1S) 0.83019 -0.01466 284 H 13 S Ryd( 2S) 0.00085 0.51610 285 H 13 S Ryd( 3S) 0.00017 2.26368 286 H 13 px Ryd( 2p) 0.00026 2.61111 287 H 13 py Ryd( 2p) 0.00015 2.41472 288 H 13 pz Ryd( 2p) 0.00015 2.25478 289 H 14 S Val( 1S) 0.84818 -0.02105 290 H 14 S Ryd( 2S) 0.00158 0.65973 291 H 14 S Ryd( 3S) 0.00018 2.16154 292 H 14 px Ryd( 2p) 0.00012 2.21881 293 H 14 py Ryd( 2p) 0.00007 2.14728 294 H 14 pz Ryd( 2p) 0.00039 2.83443 295 H 15 S Val( 1S) 0.76622 0.05815 296 H 15 S Ryd( 2S) 0.00416 0.63903 297 H 15 S Ryd( 3S) 0.00034 2.31601 298 H 15 px Ryd( 2p) 0.00012 2.75309 299 H 15 py Ryd( 2p) 0.00023 2.88577 300 H 15 pz Ryd( 2p) 0.00022 2.09417 301 O 16 S Cor( 1S) 1.99977 -18.92304 302 O 16 S Val( 2S) 1.62972 -0.85946 303 O 16 S Ryd( 4S) 0.00231 1.65410 304 O 16 S Ryd( 3S) 0.00010 1.61967 305 O 16 S Ryd( 5S) 0.00000 49.38633 306 O 16 px Val( 2p) 1.58549 -0.28188 307 O 16 px Ryd( 3p) 0.00247 0.84389 308 O 16 px Ryd( 4p) 0.00092 1.07804 309 O 16 px Ryd( 5p) 0.00002 4.89330 310 O 16 py Val( 2p) 1.65306 -0.28097 311 O 16 py Ryd( 3p) 0.00197 0.77262 312 O 16 py Ryd( 4p) 0.00065 0.97238 313 O 16 py Ryd( 5p) 0.00002 4.91051 314 O 16 pz Val( 2p) 1.71398 -0.30277 315 O 16 pz Ryd( 3p) 0.00276 0.70796 316 O 16 pz Ryd( 4p) 0.00101 0.97945 317 O 16 pz Ryd( 5p) 0.00006 4.98143 318 O 16 dxy Ryd( 3d) 0.00148 1.94734 319 O 16 dxy Ryd( 4d) 0.00003 7.00911 320 O 16 dxz Ryd( 3d) 0.00290 2.03622 321 O 16 dxz Ryd( 4d) 0.00003 7.07774 322 O 16 dyz Ryd( 3d) 0.00288 2.01291 323 O 16 dyz Ryd( 4d) 0.00004 7.03349 324 O 16 dx2y2 Ryd( 3d) 0.00087 1.90960 325 O 16 dx2y2 Ryd( 4d) 0.00005 7.01520 326 O 16 dz2 Ryd( 3d) 0.00279 1.96831 327 O 16 dz2 Ryd( 4d) 0.00004 7.03349 328 C 17 S Cor( 1S) 1.99922 -10.09260 329 C 17 S Val( 2S) 1.01627 -0.24119 330 C 17 S Ryd( 4S) 0.00146 1.06760 331 C 17 S Ryd( 3S) 0.00015 0.74614 332 C 17 S Ryd( 5S) 0.00001 23.29674 333 C 17 px Val( 2p) 0.87421 -0.07355 334 C 17 px Ryd( 4p) 0.00425 0.86294 335 C 17 px Ryd( 3p) 0.00038 0.72208 336 C 17 px Ryd( 5p) 0.00007 2.48459 337 C 17 py Val( 2p) 1.07118 -0.09090 338 C 17 py Ryd( 4p) 0.00122 0.85221 339 C 17 py Ryd( 3p) 0.00050 0.69238 340 C 17 py Ryd( 5p) 0.00006 2.42353 341 C 17 pz Val( 2p) 1.04127 -0.09101 342 C 17 pz Ryd( 4p) 0.00327 0.93104 343 C 17 pz Ryd( 3p) 0.00024 0.72689 344 C 17 pz Ryd( 5p) 0.00011 2.34172 345 C 17 dxy Ryd( 3d) 0.00182 1.92678 346 C 17 dxy Ryd( 4d) 0.00018 3.14592 347 C 17 dxz Ryd( 3d) 0.00114 1.94211 348 C 17 dxz Ryd( 4d) 0.00020 3.14193 349 C 17 dyz Ryd( 3d) 0.00095 1.85655 350 C 17 dyz Ryd( 4d) 0.00015 3.02460 351 C 17 dx2y2 Ryd( 3d) 0.00194 1.86408 352 C 17 dx2y2 Ryd( 4d) 0.00012 3.02992 353 C 17 dz2 Ryd( 3d) 0.00091 1.87648 354 C 17 dz2 Ryd( 4d) 0.00021 3.02999 355 C 18 S Cor( 1S) 1.99930 -10.06496 356 C 18 S Val( 2S) 1.01459 -0.23280 357 C 18 S Ryd( 3S) 0.00145 1.16848 358 C 18 S Ryd( 4S) 0.00008 1.40506 359 C 18 S Ryd( 5S) 0.00001 22.67310 360 C 18 px Val( 2p) 0.95021 -0.07871 361 C 18 px Ryd( 4p) 0.00200 0.68157 362 C 18 px Ryd( 3p) 0.00026 0.34085 363 C 18 px Ryd( 5p) 0.00009 3.07999 364 C 18 py Val( 2p) 1.14479 -0.09768 365 C 18 py Ryd( 4p) 0.00237 0.84804 366 C 18 py Ryd( 3p) 0.00076 0.41715 367 C 18 py Ryd( 5p) 0.00010 3.00727 368 C 18 pz Val( 2p) 1.06809 -0.10192 369 C 18 pz Ryd( 4p) 0.00268 0.82429 370 C 18 pz Ryd( 3p) 0.00035 0.45799 371 C 18 pz Ryd( 5p) 0.00013 2.99174 372 C 18 dxy Ryd( 3d) 0.00152 1.89243 373 C 18 dxy Ryd( 4d) 0.00018 3.13935 374 C 18 dxz Ryd( 3d) 0.00094 1.86787 375 C 18 dxz Ryd( 4d) 0.00017 3.14188 376 C 18 dyz Ryd( 3d) 0.00115 1.89045 377 C 18 dyz Ryd( 4d) 0.00009 3.09176 378 C 18 dx2y2 Ryd( 3d) 0.00120 1.84486 379 C 18 dx2y2 Ryd( 4d) 0.00010 3.06473 380 C 18 dz2 Ryd( 3d) 0.00093 1.85785 381 C 18 dz2 Ryd( 4d) 0.00017 3.01278 382 N 19 S Cor( 1S) 1.99940 -14.14757 383 N 19 S Val( 2S) 1.29492 -0.52832 384 N 19 S Ryd( 3S) 0.00850 0.87134 385 N 19 S Ryd( 4S) 0.00065 2.01382 386 N 19 S Ryd( 5S) 0.00000 34.88637 387 N 19 px Val( 2p) 1.36893 -0.21215 388 N 19 px Ryd( 4p) 0.00300 1.03836 389 N 19 px Ryd( 3p) 0.00128 0.61309 390 N 19 px Ryd( 5p) 0.00003 4.07127 391 N 19 py Val( 2p) 1.59011 -0.22373 392 N 19 py Ryd( 4p) 0.00514 0.95525 393 N 19 py Ryd( 3p) 0.00099 0.53076 394 N 19 py Ryd( 5p) 0.00004 4.01077 395 N 19 pz Val( 2p) 1.28716 -0.21386 396 N 19 pz Ryd( 4p) 0.00226 1.15027 397 N 19 pz Ryd( 3p) 0.00123 0.59667 398 N 19 pz Ryd( 5p) 0.00005 4.10088 399 N 19 dxy Ryd( 3d) 0.00149 1.52439 400 N 19 dxy Ryd( 4d) 0.00015 5.05752 401 N 19 dxz Ryd( 3d) 0.00130 1.66576 402 N 19 dxz Ryd( 4d) 0.00020 5.16291 403 N 19 dyz Ryd( 3d) 0.00289 1.83666 404 N 19 dyz Ryd( 4d) 0.00010 5.18237 405 N 19 dx2y2 Ryd( 3d) 0.00243 1.67117 406 N 19 dx2y2 Ryd( 4d) 0.00010 5.11397 407 N 19 dz2 Ryd( 3d) 0.00126 1.65731 408 N 19 dz2 Ryd( 4d) 0.00023 5.14157 409 C 20 S Cor( 1S) 1.99935 -10.05620 410 C 20 S Val( 2S) 1.06099 -0.24173 411 C 20 S Ryd( 3S) 0.00090 1.01959 412 C 20 S Ryd( 4S) 0.00005 1.38749 413 C 20 S Ryd( 5S) 0.00001 22.70921 414 C 20 px Val( 2p) 1.21046 -0.10254 415 C 20 px Ryd( 4p) 0.00201 0.72107 416 C 20 px Ryd( 3p) 0.00025 0.56920 417 C 20 px Ryd( 5p) 0.00003 2.87984 418 C 20 py Val( 2p) 1.06103 -0.08569 419 C 20 py Ryd( 4p) 0.00249 0.64004 420 C 20 py Ryd( 3p) 0.00040 0.59535 421 C 20 py Ryd( 5p) 0.00003 2.82827 422 C 20 pz Val( 2p) 1.00906 -0.08498 423 C 20 pz Ryd( 4p) 0.00174 0.71603 424 C 20 pz Ryd( 3p) 0.00023 0.53856 425 C 20 pz Ryd( 5p) 0.00006 2.81175 426 C 20 dxy Ryd( 3d) 0.00101 1.84591 427 C 20 dxy Ryd( 4d) 0.00007 2.86439 428 C 20 dxz Ryd( 3d) 0.00085 1.79282 429 C 20 dxz Ryd( 4d) 0.00009 2.83086 430 C 20 dyz Ryd( 3d) 0.00178 2.03634 431 C 20 dyz Ryd( 4d) 0.00002 3.16912 432 C 20 dx2y2 Ryd( 3d) 0.00104 1.86122 433 C 20 dx2y2 Ryd( 4d) 0.00006 2.89921 434 C 20 dz2 Ryd( 3d) 0.00127 1.85988 435 C 20 dz2 Ryd( 4d) 0.00009 2.90043 436 H 21 S Val( 1S) 0.79481 0.03549 437 H 21 S Ryd( 2S) 0.00060 0.59657 438 H 21 S Ryd( 3S) 0.00021 2.22298 439 H 21 px Ryd( 2p) 0.00023 2.75342 440 H 21 py Ryd( 2p) 0.00013 2.09902 441 H 21 pz Ryd( 2p) 0.00013 2.21096 442 H 22 S Val( 1S) 0.80339 0.02786 443 H 22 S Ryd( 2S) 0.00058 0.56322 444 H 22 S Ryd( 3S) 0.00018 2.23862 445 H 22 px Ryd( 2p) 0.00014 2.13032 446 H 22 py Ryd( 2p) 0.00009 2.19807 447 H 22 pz Ryd( 2p) 0.00025 2.71341 448 H 23 S Val( 1S) 0.83328 0.01207 449 H 23 S Ryd( 2S) 0.00227 0.85227 450 H 23 S Ryd( 3S) 0.00022 1.99596 451 H 23 px Ryd( 2p) 0.00014 2.17940 452 H 23 py Ryd( 2p) 0.00026 2.64588 453 H 23 pz Ryd( 2p) 0.00012 2.10742 454 H 24 S Val( 1S) 0.79658 0.02896 455 H 24 S Ryd( 2S) 0.00095 0.60153 456 H 24 S Ryd( 3S) 0.00030 2.25187 457 H 24 px Ryd( 2p) 0.00015 2.42109 458 H 24 py Ryd( 2p) 0.00019 2.44631 459 H 24 pz Ryd( 2p) 0.00025 2.48439 460 H 25 S Val( 1S) 0.83173 0.01333 461 H 25 S Ryd( 2S) 0.00212 1.04894 462 H 25 S Ryd( 3S) 0.00020 1.82591 463 H 25 px Ryd( 2p) 0.00022 2.62980 464 H 25 py Ryd( 2p) 0.00024 2.55907 465 H 25 pz Ryd( 2p) 0.00014 2.19095 466 H 26 S Val( 1S) 0.82721 0.02172 467 H 26 S Ryd( 2S) 0.00128 0.84892 468 H 26 S Ryd( 3S) 0.00035 2.09584 469 H 26 px Ryd( 2p) 0.00007 2.21508 470 H 26 py Ryd( 2p) 0.00039 2.93738 471 H 26 pz Ryd( 2p) 0.00013 2.13903 472 H 27 S Val( 1S) 0.82230 0.01840 473 H 27 S Ryd( 2S) 0.00117 0.61342 474 H 27 S Ryd( 3S) 0.00025 2.24577 475 H 27 px Ryd( 2p) 0.00026 2.59763 476 H 27 py Ryd( 2p) 0.00008 2.19120 477 H 27 pz Ryd( 2p) 0.00027 2.52189 478 H 28 S Val( 1S) 0.84875 0.01353 479 H 28 S Ryd( 2S) 0.00256 0.61533 480 H 28 S Ryd( 3S) 0.00020 2.33422 481 H 28 px Ryd( 2p) 0.00015 2.60240 482 H 28 py Ryd( 2p) 0.00029 3.02115 483 H 28 pz Ryd( 2p) 0.00010 2.40187 WARNING: 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 4 1 low occupancy (<1.9990e) core orbital found on C 5 WARNING: 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 H 8 Population inversion found on atom O 10 Population inversion found on atom C 11 Population inversion found on atom O 12 Population inversion found on atom O 16 Population inversion found on atom C 17 Population inversion found on atom C 18 Population inversion found on atom N 19 Population inversion found on atom C 20 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.32741 1.99905 3.64410 0.02944 5.67259 C 2 -0.07253 1.99897 4.05244 0.02112 6.07253 C 3 -0.21879 1.99892 4.20013 0.01974 6.21879 C 4 0.26861 1.99864 3.71081 0.02194 5.73139 C 5 0.27184 1.99864 3.70718 0.02234 5.72816 C 6 -0.24888 1.99904 4.23059 0.01926 6.24888 C 7 -0.19196 1.99907 4.17491 0.01798 6.19196 H 8 0.20744 0.00000 0.79100 0.00156 0.79256 H 9 0.22060 0.00000 0.77769 0.00171 0.77940 O 10 -0.54816 1.99974 6.52412 0.02431 8.54816 C 11 0.31157 1.99930 3.66677 0.02236 5.68843 O 12 -0.54788 1.99974 6.52443 0.02371 8.54788 H 13 0.16823 0.00000 0.83019 0.00159 0.83177 H 14 0.14949 0.00000 0.84818 0.00233 0.85051 H 15 0.22870 0.00000 0.76622 0.00507 0.77130 O 16 -0.60543 1.99977 6.58225 0.02341 8.60543 C 17 -0.02147 1.99922 4.00293 0.01933 6.02147 C 18 -0.19370 1.99930 4.17766 0.01674 6.19370 N 19 -0.57382 1.99940 5.54112 0.03330 7.57382 C 20 -0.35537 1.99935 4.34154 0.01449 6.35537 H 21 0.20389 0.00000 0.79481 0.00130 0.79611 H 22 0.19537 0.00000 0.80339 0.00123 0.80463 H 23 0.16371 0.00000 0.83328 0.00300 0.83629 H 24 0.20159 0.00000 0.79658 0.00183 0.79841 H 25 0.16535 0.00000 0.83173 0.00292 0.83465 H 26 0.17058 0.00000 0.82721 0.00220 0.82942 H 27 0.17567 0.00000 0.82230 0.00203 0.82433 H 28 0.14794 0.00000 0.84875 0.00330 0.85206 ======================================================================= * Total * -0.00000 29.98814 79.65231 0.35954 110.00000 Natural Population -------------------------------------------------------- Core 29.98814 ( 99.9605% of 30) Valence 79.65231 ( 99.5654% of 80) Natural Minimal Basis 109.64046 ( 99.6731% of 110) Natural Rydberg Basis 0.35954 ( 0.3269% of 110) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.91)2p( 2.74)3p( 0.02)3d( 0.01) C 2 [core]2S( 0.88)2p( 3.17)4p( 0.01) C 3 [core]2S( 0.93)2p( 3.27)4p( 0.01) C 4 [core]2S( 0.82)2p( 2.89)3p( 0.01)3d( 0.01) C 5 [core]2S( 0.83)2p( 2.88)3d( 0.01)4p( 0.01) C 6 [core]2S( 0.94)2p( 3.29)4p( 0.01) C 7 [core]2S( 0.94)2p( 3.24)4p( 0.01) H 8 1S( 0.79) H 9 1S( 0.78) O 10 [core]2S( 1.62)2p( 4.90)3p( 0.01)3d( 0.01) C 11 [core]2S( 1.01)2p( 2.66)3d( 0.01)4p( 0.01) O 12 [core]2S( 1.62)2p( 4.90)3d( 0.01) H 13 1S( 0.83) H 14 1S( 0.85) H 15 1S( 0.77) O 16 [core]2S( 1.63)2p( 4.95)3p( 0.01)3d( 0.01) C 17 [core]2S( 1.02)2p( 2.99)3d( 0.01)4p( 0.01) C 18 [core]2S( 1.01)2p( 3.16)3d( 0.01)4p( 0.01) N 19 [core]2S( 1.29)2p( 4.25)3S( 0.01)3d( 0.01)4p( 0.01) C 20 [core]2S( 1.06)2p( 3.28)3d( 0.01)4p( 0.01) H 21 1S( 0.79) H 22 1S( 0.80) H 23 1S( 0.83) H 24 1S( 0.80) H 25 1S( 0.83) H 26 1S( 0.83) H 27 1S( 0.82) H 28 1S( 0.85) 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) 1.90 105.70324 4.29676 15 33 0 7 5 4 0.45 2(2) 1.90 105.70324 4.29676 15 33 0 7 5 4 0.45 3(1) 1.80 105.99714 4.00286 15 30 0 10 3 3 0.45 4(2) 1.80 105.99714 4.00286 15 30 0 10 3 3 0.45 5(1) 1.70 107.32445 2.67555 15 32 0 8 1 3 0.44 6(2) 1.70 107.32445 2.67555 15 32 0 8 1 3 0.44 7(1) 1.60 107.27733 2.72267 15 32 0 8 1 3 0.45 8(2) 1.60 107.99546 2.00454 15 33 0 7 0 3 0.38 9(3) 1.60 107.20253 2.79747 15 32 0 8 1 3 0.45 10(4) 1.60 107.99546 2.00454 15 33 0 7 0 3 0.38 11(1) 1.50 107.99546 2.00454 15 33 0 7 0 3 0.38 12(2) 1.50 107.77052 2.22948 15 33 0 7 0 3 0.45 13(3) 1.50 107.99546 2.00454 15 33 0 7 0 3 0.38 14(1) 1.60 107.99546 2.00454 15 33 0 7 0 3 0.38 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 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 4 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 29.98815 ( 99.960% of 30) Valence Lewis 78.00731 ( 97.509% of 80) ================== ============================ Total Lewis 107.99546 ( 98.178% of 110) ----------------------------------------------------- Valence non-Lewis 1.79171 ( 1.629% of 110) Rydberg non-Lewis 0.21283 ( 0.193% of 110) ================== ============================ Total non-Lewis 2.00454 ( 1.822% of 110) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97210) BD ( 1) C 1 - C 2 ( 49.65%) 0.7046* C 1 s( 31.49%)p 2.17( 68.42%)d 0.00( 0.09%) 0.0000 0.5610 0.0156 0.0010 0.0009 -0.8258 -0.0158 -0.0009 0.0007 -0.0031 0.0021 -0.0031 -0.0023 0.0433 0.0118 0.0030 0.0004 0.0005 -0.0014 -0.0043 -0.0013 -0.0036 -0.0036 0.0249 0.0010 -0.0149 -0.0005 ( 50.35%) 0.7096* C 2 s( 30.94%)p 2.23( 69.00%)d 0.00( 0.06%) 0.0001 0.5562 -0.0064 0.0000 -0.0007 0.8294 0.0153 0.0027 -0.0022 -0.0232 -0.0044 -0.0014 0.0016 -0.0361 0.0068 0.0014 0.0002 -0.0068 -0.0001 -0.0003 -0.0010 -0.0043 0.0030 0.0118 0.0122 -0.0140 -0.0019 2. (1.98616) BD ( 1) C 1 - O 16 ( 32.48%) 0.5699* C 1 s( 20.04%)p 3.98( 79.80%)d 0.01( 0.16%) -0.0001 0.4468 0.0268 0.0004 -0.0007 0.2722 0.0044 0.0007 -0.0000 -0.5457 -0.0039 -0.0013 0.0022 -0.6512 0.0434 -0.0021 -0.0033 -0.0151 -0.0016 -0.0171 0.0027 0.0273 -0.0120 -0.0077 0.0060 0.0024 -0.0101 ( 67.52%) 0.8217* O 16 s( 29.37%)p 2.40( 70.42%)d 0.01( 0.21%) 0.0000 0.5419 -0.0088 0.0007 -0.0001 -0.2646 0.0158 0.0049 -0.0013 0.5335 -0.0130 -0.0029 -0.0005 0.5907 0.0019 -0.0067 -0.0032 -0.0073 0.0006 -0.0058 -0.0016 0.0358 0.0015 -0.0075 -0.0017 0.0263 0.0002 3. (1.97970) BD ( 1) C 1 - N 19 ( 38.71%) 0.6222* C 1 s( 23.97%)p 3.17( 75.90%)d 0.01( 0.13%) 0.0002 0.4895 0.0027 -0.0010 -0.0004 0.3713 0.0071 0.0027 -0.0005 -0.2908 0.0044 0.0000 0.0019 0.7320 -0.0268 0.0041 0.0026 -0.0074 0.0005 0.0218 -0.0016 -0.0188 0.0049 0.0050 0.0051 0.0181 -0.0034 ( 61.29%) 0.7829* N 19 s( 27.57%)p 2.62( 72.25%)d 0.01( 0.18%) -0.0000 0.5249 -0.0099 -0.0073 -0.0003 -0.4233 0.0131 0.0101 -0.0001 0.3068 0.0017 -0.0003 -0.0006 -0.6699 0.0008 0.0029 0.0022 -0.0195 0.0023 0.0112 0.0032 -0.0246 -0.0031 -0.0050 -0.0008 0.0262 -0.0007 4. (1.98299) BD ( 1) C 1 - H 28 ( 58.74%) 0.7664* C 1 s( 24.59%)p 3.06( 75.30%)d 0.00( 0.11%) -0.0003 0.4952 -0.0268 -0.0003 -0.0003 0.3234 0.0015 -0.0030 0.0010 0.7838 0.0216 -0.0012 0.0000 -0.1831 0.0097 0.0018 -0.0002 0.0162 -0.0000 -0.0001 0.0033 -0.0109 0.0000 -0.0190 0.0019 -0.0177 -0.0037 ( 41.26%) 0.6423* H 28 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0078 0.0005 -0.0048 -0.0158 0.0047 5. (1.96411) BD ( 1) C 2 - C 3 ( 50.08%) 0.7077* C 2 s( 33.39%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0001 0.5779 0.0029 0.0000 0.0006 -0.3974 -0.0089 -0.0015 -0.0002 -0.6811 0.0137 -0.0028 -0.0015 0.2077 -0.0028 0.0021 -0.0000 0.0103 0.0127 -0.0048 -0.0029 -0.0098 -0.0035 0.0010 -0.0090 -0.0181 -0.0003 ( 49.92%) 0.7065* C 3 s( 35.72%)p 1.80( 64.18%)d 0.00( 0.10%) -0.0001 0.5976 0.0076 0.0008 -0.0007 0.4226 -0.0213 -0.0017 -0.0016 0.6513 0.0110 -0.0071 0.0024 -0.1959 -0.0015 0.0010 -0.0006 0.0085 0.0091 -0.0037 -0.0021 -0.0145 -0.0009 -0.0115 -0.0044 -0.0216 0.0022 6. (1.97367) BD ( 1) C 2 - C 7 ( 50.74%) 0.7123* C 2 s( 35.57%)p 1.81( 64.36%)d 0.00( 0.07%) 0.0000 0.5963 0.0085 -0.0000 0.0000 -0.3882 -0.0088 -0.0003 -0.0004 0.6816 -0.0148 0.0009 0.0009 -0.1673 0.0044 0.0002 -0.0003 -0.0103 -0.0122 0.0014 0.0037 -0.0087 -0.0024 -0.0028 -0.0081 -0.0172 -0.0013 ( 49.26%) 0.7019* C 7 s( 36.63%)p 1.73( 63.27%)d 0.00( 0.10%) 0.0001 0.6052 0.0044 0.0005 0.0011 0.4004 -0.0262 -0.0049 -0.0019 -0.6666 -0.0022 0.0114 -0.0023 0.1649 0.0023 -0.0032 0.0007 -0.0084 -0.0107 0.0014 0.0030 -0.0144 -0.0004 -0.0121 -0.0046 -0.0206 0.0002 7. (1.71158) BD ( 2) C 2 - C 7 ( 50.72%) 0.7122* C 2 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.02%) -0.0001 -0.0001 -0.0075 -0.0006 -0.0001 0.0493 0.0018 -0.0003 0.0007 0.2647 0.0022 -0.0034 0.0012 0.9629 0.0021 -0.0055 0.0015 -0.0017 -0.0012 -0.0065 -0.0073 0.0080 0.0062 -0.0032 -0.0025 0.0008 -0.0042 ( 49.28%) 0.7020* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0006 -0.0022 -0.0007 -0.0003 0.0489 0.0021 -0.0003 0.0007 0.2668 0.0031 0.0033 0.0011 0.9621 0.0120 0.0134 0.0038 0.0015 -0.0005 0.0056 -0.0006 -0.0144 -0.0050 0.0041 0.0016 0.0092 0.0017 8. (1.97312) BD ( 1) C 3 - C 4 ( 48.79%) 0.6985* C 3 s( 34.29%)p 1.91( 65.58%)d 0.00( 0.13%) 0.0001 0.5854 0.0165 -0.0004 0.0011 -0.8077 0.0139 0.0055 -0.0036 -0.0014 0.0355 -0.0035 0.0025 0.0415 -0.0098 0.0005 -0.0005 -0.0062 -0.0001 -0.0017 -0.0004 -0.0058 0.0034 0.0221 0.0101 -0.0250 0.0010 ( 51.21%) 0.7156* C 4 s( 41.75%)p 1.39( 58.20%)d 0.00( 0.04%) -0.0002 0.6461 -0.0020 -0.0005 -0.0008 0.7521 0.0152 -0.0073 0.0040 -0.1215 0.0343 -0.0024 0.0009 -0.0032 -0.0104 0.0016 -0.0004 -0.0027 -0.0025 -0.0014 0.0005 -0.0026 0.0030 0.0118 0.0104 -0.0129 0.0001 9. (1.69752) BD ( 2) C 3 - C 4 ( 49.60%) 0.7043* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0001 -0.0002 -0.0038 -0.0000 -0.0002 0.0488 -0.0016 -0.0003 0.0006 0.2585 0.0032 0.0047 -0.0001 0.9642 0.0098 0.0178 0.0015 -0.0055 -0.0006 -0.0202 -0.0037 0.0153 -0.0019 -0.0044 -0.0001 -0.0036 0.0005 ( 50.40%) 0.7099* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0001 0.0025 0.0035 0.0001 0.0001 0.0426 -0.0063 -0.0000 0.0002 0.2501 0.0024 0.0035 -0.0002 0.9667 0.0126 0.0169 -0.0032 0.0032 0.0014 0.0111 0.0062 0.0157 -0.0067 -0.0041 0.0024 -0.0047 0.0003 10. (1.97706) BD ( 1) C 3 - H 15 ( 61.71%) 0.7855* C 3 s( 29.81%)p 2.35( 70.13%)d 0.00( 0.06%) 0.0003 -0.5457 0.0177 0.0007 0.0004 -0.4053 -0.0007 0.0038 0.0024 0.7126 0.0046 -0.0053 -0.0042 -0.1706 -0.0011 0.0011 0.0009 0.0118 0.0076 -0.0021 -0.0025 0.0090 0.0005 0.0073 0.0054 0.0147 -0.0013 ( 38.29%) 0.6188* H 15 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0038 -0.0017 0.0085 -0.0138 0.0037 11. (1.97380) BD ( 1) C 4 - C 5 ( 49.99%) 0.7070* C 4 s( 34.43%)p 1.90( 65.48%)d 0.00( 0.09%) -0.0001 -0.5867 -0.0094 0.0003 -0.0007 0.3937 0.0043 -0.0020 0.0009 -0.6880 -0.0014 0.0034 -0.0043 0.1622 -0.0018 -0.0001 0.0008 0.0205 0.0075 -0.0031 -0.0029 0.0095 -0.0003 0.0077 0.0042 0.0164 -0.0023 ( 50.01%) 0.7072* C 5 s( 34.54%)p 1.89( 65.37%)d 0.00( 0.09%) -0.0001 -0.5876 -0.0107 -0.0004 -0.0010 -0.3969 0.0011 0.0025 -0.0027 0.6826 0.0050 -0.0057 0.0032 -0.1737 -0.0034 0.0021 -0.0007 0.0177 0.0067 -0.0031 -0.0025 0.0114 0.0000 0.0112 0.0060 0.0150 -0.0016 12. (1.98622) BD ( 1) C 4 - O 12 ( 32.50%) 0.5701* C 4 s( 23.49%)p 3.25( 76.37%)d 0.01( 0.14%) -0.0002 0.4844 -0.0158 0.0009 0.0001 -0.5259 -0.0084 0.0103 0.0010 -0.6676 0.0561 0.0066 0.0028 0.1948 -0.0091 -0.0023 -0.0006 0.0201 0.0175 -0.0090 -0.0028 -0.0081 -0.0039 0.0090 -0.0096 -0.0179 -0.0039 ( 67.50%) 0.8216* O 12 s( 31.60%)p 2.16( 68.16%)d 0.01( 0.24%) -0.0001 0.5621 -0.0064 0.0028 -0.0001 0.5894 -0.0154 -0.0063 -0.0009 0.5562 0.0042 -0.0021 -0.0023 -0.1567 0.0010 0.0006 0.0003 0.0343 0.0028 -0.0085 -0.0003 -0.0136 -0.0005 -0.0182 -0.0005 -0.0248 0.0000 13. (1.97395) BD ( 1) C 5 - C 6 ( 51.29%) 0.7162* C 5 s( 41.53%)p 1.41( 58.42%)d 0.00( 0.05%) -0.0002 0.6444 -0.0037 -0.0010 -0.0012 0.2947 0.0363 -0.0063 -0.0002 0.6758 -0.0082 -0.0059 0.0008 -0.1982 0.0001 0.0023 -0.0001 0.0087 0.0082 -0.0030 -0.0019 -0.0095 -0.0010 -0.0078 -0.0060 -0.0121 0.0016 ( 48.71%) 0.6979* C 6 s( 34.27%)p 1.91( 65.59%)d 0.00( 0.13%) 0.0001 0.5853 -0.0104 -0.0008 0.0012 -0.4371 0.0405 0.0026 0.0005 -0.6495 -0.0032 0.0110 -0.0043 0.2032 -0.0007 -0.0033 0.0010 0.0139 0.0103 -0.0053 -0.0025 -0.0168 -0.0003 -0.0129 -0.0038 -0.0231 0.0028 14. (1.70436) BD ( 2) C 5 - C 6 ( 48.83%) 0.6988* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0001 0.0018 0.0034 0.0010 0.0003 0.0336 -0.0038 0.0003 -0.0004 0.2662 -0.0019 0.0050 -0.0000 0.9628 0.0131 0.0171 0.0007 0.0045 0.0006 0.0188 -0.0014 0.0010 0.0087 0.0004 -0.0029 0.0020 -0.0068 ( 51.17%) 0.7153* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0005 0.0033 -0.0004 0.0001 0.0452 0.0002 0.0007 0.0000 0.2698 0.0033 0.0043 0.0010 0.9612 0.0199 0.0149 0.0024 -0.0002 -0.0011 0.0013 -0.0025 -0.0209 -0.0022 0.0056 0.0010 0.0115 0.0012 15. (1.98663) BD ( 1) C 5 - O 10 ( 32.51%) 0.5702* C 5 s( 23.61%)p 3.23( 76.25%)d 0.01( 0.14%) -0.0002 0.4857 -0.0155 0.0010 0.0003 -0.8667 0.0436 0.0077 0.0061 -0.0736 -0.0346 0.0040 0.0020 0.0497 0.0130 -0.0015 -0.0006 0.0154 -0.0006 -0.0078 0.0010 -0.0064 0.0038 0.0171 0.0200 -0.0183 -0.0057 ( 67.49%) 0.8215* O 10 s( 31.81%)p 2.14( 67.95%)d 0.01( 0.24%) -0.0001 0.5639 -0.0077 0.0027 -0.0002 0.7992 -0.0054 -0.0050 -0.0021 0.1890 -0.0156 -0.0036 0.0004 -0.0683 0.0059 0.0009 -0.0003 -0.0008 0.0007 0.0018 -0.0003 -0.0026 0.0010 0.0410 0.0026 -0.0266 -0.0004 16. (1.97043) BD ( 1) C 6 - C 7 ( 50.55%) 0.7110* C 6 s( 35.97%)p 1.78( 63.91%)d 0.00( 0.11%) -0.0002 0.5995 -0.0171 -0.0004 -0.0012 0.7975 -0.0142 -0.0122 0.0010 -0.0074 -0.0365 0.0049 -0.0018 -0.0352 0.0111 -0.0008 0.0005 -0.0122 0.0016 0.0006 -0.0008 -0.0071 0.0040 0.0157 0.0100 -0.0236 0.0019 ( 49.45%) 0.7032* C 7 s( 34.96%)p 1.86( 64.93%)d 0.00( 0.11%) 0.0001 0.5911 0.0139 -0.0013 0.0001 -0.8018 0.0148 0.0113 -0.0006 0.0613 -0.0411 0.0036 -0.0019 0.0242 0.0105 -0.0019 0.0006 0.0044 -0.0025 -0.0046 0.0005 -0.0083 0.0043 0.0158 0.0112 -0.0241 0.0014 17. (1.97839) BD ( 1) C 6 - H 9 ( 61.08%) 0.7816* C 6 s( 29.62%)p 2.38( 70.35%)d 0.00( 0.04%) -0.0003 0.5438 0.0217 0.0009 0.0001 -0.4100 -0.0083 0.0019 0.0023 0.7092 0.0034 0.0012 -0.0032 -0.1796 -0.0003 -0.0001 0.0007 -0.0075 -0.0111 0.0014 0.0033 -0.0061 -0.0018 -0.0036 -0.0056 -0.0105 -0.0011 ( 38.92%) 0.6238* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0013 0.0010 0.0114 -0.0176 0.0045 18. (1.97704) BD ( 1) C 7 - H 8 ( 60.41%) 0.7773* C 7 s( 28.26%)p 2.54( 71.70%)d 0.00( 0.04%) -0.0004 0.5314 -0.0150 0.0005 -0.0011 0.4380 0.0093 -0.0013 -0.0025 0.6923 0.0066 0.0012 -0.0012 -0.2139 -0.0012 -0.0001 0.0005 0.0120 0.0095 -0.0035 -0.0028 -0.0050 -0.0039 -0.0015 -0.0063 -0.0088 -0.0022 ( 39.59%) 0.6292* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0021 0.0006 -0.0108 -0.0162 0.0052 19. (1.98856) BD ( 1) O 10 - C 11 ( 68.14%) 0.8255* O 10 s( 25.40%)p 2.93( 74.31%)d 0.01( 0.29%) 0.0001 -0.5034 0.0248 0.0004 0.0000 0.1408 -0.0277 0.0016 0.0015 0.7770 -0.0075 -0.0109 -0.0009 -0.3443 0.0052 0.0050 0.0003 0.0155 -0.0015 -0.0066 0.0005 0.0341 -0.0000 0.0330 0.0024 0.0174 -0.0015 ( 31.86%) 0.5644* C 11 s( 22.30%)p 3.47( 77.49%)d 0.01( 0.21%) -0.0001 -0.4717 0.0220 0.0031 0.0007 -0.0939 -0.0369 -0.0004 0.0022 -0.7988 0.0341 0.0089 0.0001 0.3537 -0.0159 -0.0015 -0.0003 -0.0174 0.0026 0.0077 -0.0020 0.0283 0.0051 0.0253 0.0091 0.0131 -0.0000 20. (1.98869) BD ( 1) C 11 - O 12 ( 31.96%) 0.5654* C 11 s( 22.45%)p 3.45( 77.34%)d 0.01( 0.21%) -0.0001 -0.4732 0.0225 0.0035 0.0008 -0.7813 0.0124 0.0069 0.0016 0.3955 -0.0512 -0.0046 0.0014 0.0619 0.0048 0.0015 -0.0007 0.0212 0.0106 0.0089 -0.0012 -0.0022 -0.0019 -0.0295 -0.0015 0.0234 0.0026 ( 68.04%) 0.8248* O 12 s( 25.48%)p 2.91( 74.23%)d 0.01( 0.29%) 0.0001 -0.5042 0.0252 0.0003 0.0001 0.7857 -0.0219 -0.0120 -0.0002 -0.3447 -0.0184 0.0065 0.0019 -0.0708 0.0077 0.0010 -0.0003 0.0440 0.0015 0.0018 -0.0002 0.0011 -0.0011 -0.0019 -0.0024 0.0302 -0.0013 21. (1.99036) BD ( 1) C 11 - H 13 ( 59.02%) 0.7682* C 11 s( 27.75%)p 2.60( 72.15%)d 0.00( 0.11%) -0.0002 0.5267 0.0075 0.0015 0.0002 -0.5754 -0.0125 -0.0034 -0.0008 -0.4390 -0.0088 -0.0027 -0.0006 -0.4442 -0.0073 -0.0044 0.0003 0.0203 -0.0011 0.0187 0.0043 0.0163 0.0018 0.0060 -0.0019 0.0011 -0.0006 ( 40.98%) 0.6402* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0035 -0.0005 0.0152 0.0108 0.0089 22. (1.99216) BD ( 1) C 11 - H 14 ( 58.51%) 0.7649* C 11 s( 27.58%)p 2.62( 72.30%)d 0.00( 0.12%) -0.0001 0.5249 0.0157 0.0024 0.0005 -0.2122 0.0023 -0.0016 -0.0009 0.0788 0.0044 0.0008 -0.0007 0.8195 0.0123 0.0071 -0.0010 0.0031 -0.0039 -0.0102 -0.0016 0.0094 -0.0009 0.0029 -0.0018 0.0314 0.0026 ( 41.49%) 0.6441* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0061 -0.0006 0.0060 -0.0011 -0.0187 23. (1.98681) BD ( 1) O 16 - C 17 ( 67.60%) 0.8222* O 16 s( 27.06%)p 2.69( 72.71%)d 0.01( 0.24%) -0.0001 0.5197 -0.0228 0.0004 -0.0000 0.7110 -0.0156 -0.0086 0.0001 -0.4155 0.0203 0.0012 -0.0010 0.2187 0.0172 -0.0067 -0.0021 -0.0245 -0.0002 0.0341 0.0000 -0.0104 -0.0018 0.0216 0.0005 -0.0030 -0.0019 ( 32.40%) 0.5692* C 17 s( 20.36%)p 3.90( 79.44%)d 0.01( 0.20%) -0.0000 0.4500 0.0331 -0.0005 -0.0009 -0.7313 0.0315 0.0042 -0.0024 0.4178 -0.0042 -0.0026 0.0004 -0.2868 0.0424 -0.0001 -0.0003 -0.0359 -0.0017 0.0105 0.0092 -0.0012 -0.0100 0.0109 0.0077 -0.0151 -0.0042 24. (1.98678) BD ( 1) C 17 - C 18 ( 49.23%) 0.7016* C 17 s( 29.49%)p 2.39( 70.40%)d 0.00( 0.11%) 0.0003 0.5430 0.0052 -0.0065 0.0001 0.2271 -0.0258 -0.0030 0.0004 0.3231 0.0127 -0.0021 0.0029 0.7396 -0.0002 -0.0098 0.0033 0.0033 0.0021 0.0058 0.0007 0.0247 -0.0031 -0.0043 -0.0009 0.0209 -0.0006 ( 50.77%) 0.7126* C 18 s( 27.16%)p 2.68( 72.71%)d 0.00( 0.13%) 0.0001 0.5210 0.0140 -0.0027 0.0001 -0.1265 -0.0216 0.0026 -0.0004 -0.3756 0.0155 0.0024 -0.0017 -0.7545 -0.0007 0.0081 -0.0010 0.0051 0.0007 0.0191 -0.0054 0.0188 -0.0019 0.0012 -0.0039 0.0215 -0.0015 25. (1.98722) BD ( 1) C 17 - H 26 ( 59.10%) 0.7687* C 17 s( 25.07%)p 2.98( 74.82%)d 0.00( 0.11%) 0.0002 -0.5006 0.0119 -0.0023 0.0001 0.1963 0.0008 0.0014 -0.0015 0.8401 0.0114 0.0073 -0.0004 -0.0602 -0.0114 0.0003 -0.0014 -0.0138 -0.0019 0.0059 -0.0025 0.0067 -0.0003 0.0263 0.0005 0.0073 0.0068 ( 40.90%) 0.6396* H 26 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0036 0.0008 -0.0035 -0.0193 0.0008 26. (1.98699) BD ( 1) C 17 - H 27 ( 59.21%) 0.7695* C 17 s( 25.12%)p 2.98( 74.79%)d 0.00( 0.09%) -0.0002 0.5011 -0.0099 0.0038 0.0003 0.6088 0.0156 0.0072 -0.0003 0.1130 0.0063 0.0014 0.0009 -0.6034 -0.0015 -0.0015 0.0037 0.0116 -0.0020 -0.0247 -0.0035 -0.0015 -0.0043 0.0115 0.0015 0.0037 0.0032 ( 40.79%) 0.6387* H 27 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0031 -0.0005 -0.0150 -0.0005 0.0143 27. (1.97725) BD ( 1) C 18 - N 19 ( 38.84%) 0.6232* C 18 s( 23.26%)p 3.29( 76.57%)d 0.01( 0.17%) 0.0001 0.4821 0.0137 0.0000 -0.0002 -0.7649 0.0249 0.0027 -0.0012 0.2688 0.0091 -0.0065 0.0014 0.3266 -0.0296 -0.0005 0.0011 -0.0198 0.0019 -0.0123 -0.0077 0.0088 -0.0029 0.0298 -0.0024 -0.0124 -0.0016 ( 61.16%) 0.7821* N 19 s( 27.67%)p 2.61( 72.14%)d 0.01( 0.19%) -0.0000 0.5257 -0.0169 -0.0005 -0.0001 0.7749 -0.0108 -0.0078 0.0004 -0.2786 0.0200 0.0054 -0.0007 -0.2060 -0.0164 -0.0013 0.0005 -0.0049 -0.0003 -0.0216 -0.0011 0.0068 -0.0013 0.0367 -0.0001 0.0012 -0.0059 28. (1.98187) BD ( 1) C 18 - H 24 ( 60.25%) 0.7762* C 18 s( 24.96%)p 3.00( 74.96%)d 0.00( 0.08%) -0.0002 0.4996 -0.0032 0.0029 0.0004 0.3582 0.0018 0.0043 -0.0010 -0.5542 -0.0146 -0.0064 -0.0000 0.5602 0.0088 0.0012 -0.0011 -0.0103 -0.0027 0.0128 0.0008 -0.0199 -0.0030 -0.0093 0.0007 0.0038 0.0005 ( 39.75%) 0.6305* H 24 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0023 0.0000 -0.0093 0.0110 -0.0125 29. (1.98714) BD ( 1) C 18 - H 25 ( 59.16%) 0.7691* C 18 s( 24.62%)p 3.06( 75.28%)d 0.00( 0.10%) -0.0001 0.4959 -0.0164 -0.0005 -0.0004 0.5167 -0.0097 0.0037 -0.0012 0.6910 0.0171 0.0041 0.0004 -0.0882 -0.0107 -0.0006 -0.0020 0.0248 0.0022 -0.0013 -0.0018 -0.0085 0.0016 -0.0122 0.0023 -0.0112 -0.0034 ( 40.84%) 0.6391* H 25 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0066 -0.0000 -0.0115 -0.0138 0.0021 30. (1.98389) BD ( 1) N 19 - C 20 ( 61.90%) 0.7868* N 19 s( 29.53%)p 2.38( 70.31%)d 0.01( 0.16%) 0.0001 -0.5427 0.0268 -0.0063 -0.0002 0.0082 -0.0108 -0.0002 0.0005 -0.5112 -0.0074 -0.0028 -0.0002 -0.6640 0.0250 0.0008 0.0002 0.0003 -0.0024 -0.0115 0.0018 -0.0337 -0.0018 0.0175 0.0017 0.0030 -0.0025 ( 38.10%) 0.6172* C 20 s( 25.08%)p 2.98( 74.74%)d 0.01( 0.18%) -0.0003 -0.5003 -0.0231 0.0006 0.0002 0.0020 -0.0087 0.0025 -0.0006 0.5420 -0.0409 0.0005 -0.0001 0.6719 -0.0188 -0.0079 0.0018 0.0022 -0.0017 -0.0013 -0.0002 -0.0353 -0.0012 0.0134 0.0015 -0.0177 0.0013 31. (1.98993) BD ( 1) C 20 - H 21 ( 60.30%) 0.7765* C 20 s( 25.02%)p 2.99( 74.88%)d 0.00( 0.10%) 0.0001 -0.5002 0.0024 -0.0007 -0.0000 0.8141 0.0142 -0.0001 0.0002 -0.2089 -0.0005 0.0008 -0.0004 -0.2050 0.0082 -0.0051 0.0004 0.0118 -0.0006 0.0098 0.0002 0.0018 -0.0022 -0.0240 -0.0014 0.0143 -0.0002 ( 39.70%) 0.6301* H 21 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0011 -0.0000 -0.0148 0.0054 0.0057 32. (1.99032) BD ( 1) C 20 - H 22 ( 59.87%) 0.7738* C 20 s( 24.67%)p 3.05( 75.23%)d 0.00( 0.10%) -0.0001 0.4967 -0.0025 0.0001 0.0003 0.3767 0.0104 -0.0028 -0.0004 -0.3862 -0.0119 0.0012 -0.0009 0.6789 0.0013 0.0037 -0.0016 -0.0121 -0.0004 0.0180 -0.0003 -0.0209 -0.0007 0.0004 -0.0009 0.0098 0.0007 ( 40.13%) 0.6335* H 22 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0011 0.0001 -0.0060 0.0050 -0.0147 33. (1.99424) BD ( 1) C 20 - H 23 ( 58.99%) 0.7681* C 20 s( 25.25%)p 2.96( 74.65%)d 0.00( 0.10%) -0.0000 0.5024 -0.0095 -0.0001 -0.0002 0.4402 0.0058 0.0017 0.0007 0.7142 -0.0028 0.0048 -0.0006 -0.2053 -0.0189 0.0016 -0.0011 0.0223 0.0012 -0.0061 -0.0006 -0.0142 0.0004 -0.0088 -0.0018 -0.0142 -0.0001 ( 41.01%) 0.6404* H 23 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0063 0.0002 -0.0081 -0.0148 0.0012 34. (1.99905) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0002 0.0000 -0.0000 0.0000 -0.0003 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 35. (1.99897) CR ( 1) C 2 s(100.00%) 1.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0001 -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 36. (1.99892) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 37. (1.99865) CR ( 1) C 4 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 -0.0002 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 38. (1.99865) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0001 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 39. (1.99904) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0003 -0.0000 0.0000 -0.0000 -0.0001 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. (1.99907) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 41. (1.99974) CR ( 1) O 10 s(100.00%) 1.0000 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 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 42. (1.99930) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0002 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -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. (1.99974) CR ( 1) O 12 s(100.00%) 1.0000 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 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 44. (1.99977) CR ( 1) O 16 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0001 -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 45. (1.99922) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0000 -0.0000 -0.0000 -0.0003 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 46. (1.99929) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 -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 47. (1.99940) CR ( 1) N 19 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0002 0.0000 -0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 48. (1.99934) 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 0.0001 -0.0000 0.0000 -0.0000 0.0003 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 49. (1.96474) LP ( 1) O 10 s( 42.71%)p 1.34( 57.18%)d 0.00( 0.11%) -0.0001 0.6533 0.0178 -0.0013 0.0001 -0.5815 -0.0085 -0.0084 -0.0027 0.4548 0.0071 0.0058 0.0019 -0.1629 -0.0009 -0.0006 -0.0011 0.0284 -0.0016 -0.0121 0.0007 0.0059 0.0000 -0.0051 -0.0000 0.0107 0.0000 50. (1.86100) LP ( 2) O 10 s( 0.10%)p99.99( 99.73%)d 1.73( 0.17%) 0.0000 0.0311 0.0049 -0.0003 -0.0000 -0.0092 0.0032 0.0027 -0.0008 -0.3862 -0.0038 -0.0029 0.0007 -0.9208 -0.0045 -0.0012 0.0008 -0.0126 0.0004 -0.0305 0.0010 0.0171 -0.0006 -0.0096 0.0003 -0.0156 0.0006 51. (1.96420) LP ( 1) O 12 s( 42.84%)p 1.33( 57.04%)d 0.00( 0.11%) -0.0001 0.6543 0.0168 -0.0014 0.0001 0.1059 0.0004 -0.0006 0.0004 -0.7374 -0.0089 -0.0098 -0.0038 0.1237 0.0030 0.0034 0.0003 0.0099 -0.0007 -0.0032 0.0003 0.0066 -0.0001 0.0289 -0.0015 0.0121 0.0000 52. (1.86415) LP ( 2) O 12 s( 0.09%)p99.99( 99.74%)d 1.94( 0.17%) 0.0000 0.0292 0.0055 -0.0001 -0.0000 -0.1385 -0.0002 -0.0005 0.0000 -0.1577 0.0024 0.0033 -0.0006 -0.9763 -0.0066 -0.0040 0.0010 -0.0054 0.0001 0.0048 -0.0002 -0.0391 0.0014 0.0072 -0.0002 0.0095 -0.0003 53. (1.96920) LP ( 1) O 16 s( 43.58%)p 1.29( 56.33%)d 0.00( 0.09%) -0.0001 0.6599 0.0180 -0.0006 0.0001 -0.3461 -0.0034 -0.0003 -0.0010 -0.1145 -0.0003 -0.0012 -0.0008 -0.6558 -0.0124 -0.0113 -0.0027 -0.0078 0.0010 -0.0207 0.0010 -0.0042 -0.0002 -0.0045 0.0001 -0.0197 0.0009 54. (1.92358) LP ( 2) O 16 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.13%) -0.0001 0.0034 0.0046 0.0019 0.0000 0.5487 0.0044 -0.0043 -0.0008 0.7260 0.0057 0.0043 -0.0007 -0.4128 -0.0042 -0.0027 0.0000 0.0136 -0.0004 0.0131 -0.0008 0.0212 -0.0009 0.0045 0.0001 -0.0229 0.0008 55. (1.87939) LP ( 1) N 19 s( 15.38%)p 5.50( 84.51%)d 0.01( 0.11%) 0.0003 0.3895 0.0456 0.0033 0.0002 -0.4651 -0.0121 0.0016 -0.0002 -0.7503 -0.0193 -0.0114 -0.0010 0.2551 0.0018 -0.0008 0.0008 -0.0214 0.0024 0.0118 -0.0019 0.0160 -0.0021 0.0100 -0.0012 0.0104 -0.0005 56. (0.00748) RY*( 1) C 1 s( 1.49%)p64.22( 95.55%)d 1.99( 2.96%) -0.0000 0.0073 0.1215 -0.0057 -0.0053 0.0069 0.0665 0.0242 -0.0197 0.0282 -0.9460 -0.0401 -0.0179 0.0165 0.2256 -0.0356 -0.0077 -0.0516 0.0647 -0.0212 -0.0728 0.0914 -0.0185 0.0238 -0.0320 0.0616 -0.0539 57. (0.00523) RY*( 2) C 1 s( 6.14%)p12.79( 78.46%)d 2.51( 15.40%) -0.0000 -0.0202 0.2444 -0.0326 0.0127 0.0144 -0.3705 -0.0203 -0.0277 0.0124 0.1983 -0.0691 -0.0023 0.0516 0.7664 -0.1076 -0.0091 -0.2024 -0.1280 -0.0591 -0.0135 0.1543 0.0339 -0.0558 -0.0182 -0.2541 -0.0022 58. (0.00354) RY*( 3) C 1 s( 43.37%)p 0.89( 38.73%)d 0.41( 17.90%) 0.0000 -0.0006 0.6583 0.0161 -0.0102 0.0246 -0.4577 -0.0672 -0.0557 0.0289 -0.0213 0.0488 -0.0442 -0.0184 -0.3998 0.0500 -0.0354 -0.1262 0.0027 0.0271 -0.0159 0.0193 -0.0432 0.3925 -0.0255 0.0682 0.0222 59. (0.00211) RY*( 4) C 1 s( 11.94%)p 4.44( 53.06%)d 2.93( 34.99%) 0.0000 -0.0076 0.3426 -0.0417 0.0151 0.0022 0.6780 -0.0083 0.0237 0.0248 0.1726 -0.0604 -0.1060 0.0152 0.1523 0.0046 -0.0399 -0.1568 -0.0636 -0.4171 -0.0376 -0.0114 -0.0039 0.3355 0.0054 0.1365 -0.1206 60. (0.00106) RY*( 5) C 1 s( 0.61%)p45.22( 27.56%)d99.99( 71.83%) 0.0000 -0.0100 0.0536 0.0463 0.0314 0.0058 0.0876 -0.0005 0.0662 -0.0065 0.0250 0.0761 -0.0638 -0.0202 0.3155 0.3785 -0.0988 0.1542 0.0823 0.5160 -0.1949 -0.5414 -0.0582 0.2873 0.0164 0.0279 0.0587 61. (0.00097) RY*( 6) C 1 s( 5.38%)p 3.71( 19.94%)d13.89( 74.68%) 0.0000 -0.0001 0.2182 -0.0715 0.0325 -0.0070 0.2951 0.2786 -0.0197 0.0112 0.0630 0.0151 -0.1213 0.0013 -0.0596 0.0194 0.1063 0.0511 -0.1755 0.6076 0.0653 0.5273 -0.0564 -0.0713 -0.1361 -0.1331 -0.1319 62. (0.00066) RY*( 7) C 1 s( 25.66%)p 0.81( 20.71%)d 2.09( 53.63%) -0.0000 -0.0024 0.5045 0.0171 -0.0421 -0.0121 0.1747 -0.3025 0.0117 -0.0026 0.0086 -0.0575 0.1653 0.0052 -0.0611 -0.1042 -0.1988 0.2524 0.1005 0.0399 -0.0011 -0.2384 0.0102 -0.6192 -0.0225 -0.1288 -0.0588 63. (0.00048) RY*( 8) C 1 s( 1.02%)p 5.42( 5.52%)d91.76( 93.47%) 0.0000 0.0044 0.0259 0.0897 0.0380 -0.0102 -0.1465 0.0979 -0.0526 0.0087 0.0765 0.0082 -0.0891 -0.0013 0.0788 -0.0157 0.0293 0.1507 -0.3324 -0.0506 -0.4134 0.0165 -0.0457 -0.2301 -0.2997 0.6856 -0.1135 64. (0.00037) RY*( 9) C 1 s( 0.19%)p89.11( 16.93%)d99.99( 82.88%) -0.0000 0.0039 0.0411 -0.0005 -0.0139 0.0082 -0.0070 0.0014 0.0970 -0.0040 0.0830 0.3281 -0.0270 0.0135 0.1240 -0.1683 -0.0252 0.5153 0.5417 -0.1182 -0.2263 0.3259 0.0684 0.1748 -0.1529 -0.0028 0.1994 65. (0.00021) RY*(10) C 1 s( 1.62%)p11.68( 18.97%)d48.89( 79.41%) 0.0000 0.0076 0.0842 0.0037 0.0953 -0.0064 0.1385 0.0419 -0.3227 0.0088 0.0341 -0.0370 0.0797 -0.0086 0.0268 -0.0069 0.2340 -0.3744 0.2472 0.1084 0.0742 -0.0581 0.1021 -0.1519 -0.2558 0.1930 0.6603 66. (0.00016) RY*(11) C 1 s( 10.22%)p 2.73( 27.93%)d 6.05( 61.85%) -0.0000 0.0006 -0.0021 0.3181 -0.0313 0.0055 0.0634 0.3905 -0.1820 -0.0066 -0.0081 0.0599 0.0973 -0.0049 -0.1524 -0.2306 0.0108 -0.1447 -0.0568 -0.0764 -0.5867 -0.1744 -0.0752 -0.0058 -0.0522 -0.4531 -0.0071 67. (0.00010) RY*(12) C 1 s( 6.08%)p 5.19( 31.53%)d10.27( 62.39%) 68. (0.00009) RY*(13) C 1 s( 5.42%)p12.15( 65.84%)d 5.30( 28.74%) 69. (0.00006) RY*(14) C 1 s( 1.45%)p43.27( 62.88%)d24.55( 35.67%) 70. (0.00004) RY*(15) C 1 s( 0.18%)p99.99( 66.96%)d99.99( 32.86%) 71. (0.00002) RY*(16) C 1 s( 8.55%)p 6.26( 53.50%)d 4.44( 37.95%) 72. (0.00002) RY*(17) C 1 s( 6.94%)p 7.50( 51.99%)d 5.92( 41.08%) 73. (0.00002) RY*(18) C 1 s( 15.12%)p 2.04( 30.81%)d 3.57( 54.07%) 74. (0.00002) RY*(19) C 1 s( 7.62%)p 3.25( 24.75%)d 8.88( 67.63%) 75. (0.00000) RY*(20) C 1 s( 61.84%)p 0.39( 24.02%)d 0.23( 14.14%) 76. (0.00000) RY*(21) C 1 s( 2.44%)p31.63( 77.29%)d 8.29( 20.26%) 77. (0.00000) RY*(22) C 1 s( 76.63%)p 0.10( 7.63%)d 0.21( 15.73%) 78. (0.00730) RY*( 1) C 2 s( 1.46%)p63.52( 92.63%)d 4.05( 5.91%) -0.0000 -0.0018 0.1199 -0.0142 -0.0034 -0.0202 0.9013 0.0105 0.0269 -0.0062 -0.3285 0.0544 0.0131 0.0033 0.0379 0.0028 -0.0106 -0.0018 0.0433 -0.0052 -0.0144 -0.0630 0.0589 -0.0729 0.1950 -0.0775 0.0143 79. (0.00365) RY*( 2) C 2 s( 0.10%)p99.99( 91.81%)d77.28( 8.08%) 0.0000 0.0028 0.0254 0.0187 0.0067 -0.0020 0.2924 0.0047 -0.0081 0.0168 0.8722 0.0138 -0.0362 -0.0058 -0.2639 -0.0108 0.0181 0.1437 -0.1684 -0.0316 0.0475 -0.0560 0.0685 -0.0311 0.1143 -0.0817 -0.0028 80. (0.00288) RY*( 3) C 2 s( 0.98%)p92.81( 90.67%)d 8.55( 8.36%) 0.0000 -0.0068 0.0980 0.0100 0.0030 -0.0030 0.0196 -0.0033 0.0097 -0.0002 0.2405 -0.0089 0.0245 -0.0009 0.9203 0.0142 0.0219 0.0774 -0.0766 0.1370 -0.1808 -0.1060 0.0161 0.0031 0.0123 -0.0759 0.0530 81. (0.00135) RY*( 4) C 2 s( 93.73%)p 0.05( 4.47%)d 0.02( 1.80%) 0.0000 -0.0033 0.9681 -0.0007 -0.0049 0.0122 -0.1379 -0.0881 -0.0501 -0.0010 0.0120 0.0712 -0.0023 0.0074 -0.0864 0.0254 -0.0432 -0.0812 0.0719 -0.0549 -0.0263 0.0165 0.0071 -0.0101 0.0420 -0.0152 0.0093 82. (0.00067) RY*( 5) C 2 s( 1.72%)p10.51( 18.03%)d46.78( 80.25%) 0.0000 -0.0042 -0.0278 0.1277 0.0076 -0.0058 0.1242 -0.0271 -0.0422 0.0073 0.1497 -0.2038 -0.2854 -0.0048 -0.0143 0.1073 0.0716 -0.3754 0.5065 0.2605 -0.1644 0.2561 0.1853 0.3502 -0.2268 -0.1605 -0.1022 83. (0.00059) RY*( 6) C 2 s( 0.17%)p34.18( 5.72%)d99.99( 94.11%) 0.0000 -0.0058 0.0346 -0.0116 0.0175 -0.0047 0.1133 -0.0141 -0.1828 0.0033 -0.0174 0.0267 0.0512 0.0039 0.0380 -0.0714 0.0221 0.1304 -0.1243 -0.2853 0.1358 -0.0470 -0.3441 0.7935 -0.1584 0.0089 0.1827 84. (0.00055) RY*( 7) C 2 s( 0.39%)p21.80( 8.47%)d99.99( 91.14%) -0.0000 0.0004 0.0616 -0.0008 -0.0093 0.0004 0.0178 -0.0067 -0.0742 -0.0050 -0.1160 0.0414 0.2353 -0.0037 -0.0147 0.0325 -0.0838 0.4015 -0.3133 0.1600 0.0471 0.3822 0.5311 0.1596 -0.2750 -0.1594 -0.2638 85. (0.00032) RY*( 8) C 2 s( 0.23%)p64.27( 14.98%)d99.99( 84.78%) -0.0000 0.0080 0.0358 -0.0277 0.0148 0.0016 0.0364 -0.0263 0.0485 0.0013 -0.0045 0.2125 0.0103 0.0105 -0.1070 0.2951 -0.0392 0.1788 -0.0602 0.7580 0.0396 0.1159 -0.4116 0.0479 0.0179 0.1559 0.1623 86. (0.00026) RY*( 9) C 2 s( 4.03%)p 1.39( 5.59%)d22.44( 90.38%) -0.0000 0.0274 -0.0020 0.1539 0.1259 -0.0089 0.0925 -0.0328 -0.0305 -0.0024 0.0818 0.1486 -0.0260 -0.0053 0.1106 -0.0296 0.0517 -0.0777 -0.0159 -0.1489 -0.0715 0.3717 0.0366 0.0471 0.1314 0.8088 -0.2392 87. (0.00012) RY*(10) C 2 s( 11.68%)p 4.58( 53.54%)d 2.98( 34.78%) -0.0000 0.0022 0.0292 0.3361 0.0549 -0.0046 -0.0728 0.0165 -0.0641 0.0044 -0.0465 -0.2606 0.2235 -0.0017 -0.0996 -0.6180 0.1176 0.2279 0.1479 0.2956 -0.1908 -0.1065 0.0363 0.1336 0.3434 0.0312 0.0268 88. (0.00010) RY*(11) C 2 s( 0.59%)p73.53( 43.23%)d95.55( 56.18%) 89. (0.00009) RY*(12) C 2 s( 16.12%)p 0.86( 13.85%)d 4.35( 70.04%) 90. (0.00006) RY*(13) C 2 s( 15.56%)p 4.23( 65.78%)d 1.20( 18.66%) 91. (0.00005) RY*(14) C 2 s( 6.20%)p10.42( 64.54%)d 4.72( 29.26%) 92. (0.00003) RY*(15) C 2 s( 49.47%)p 0.68( 33.80%)d 0.34( 16.73%) 93. (0.00002) RY*(16) C 2 s( 0.99%)p23.15( 22.83%)d77.27( 76.19%) 94. (0.00003) RY*(17) C 2 s( 5.44%)p12.08( 65.70%)d 5.31( 28.86%) 95. (0.00002) RY*(18) C 2 s( 8.78%)p 6.94( 60.94%)d 3.45( 30.28%) 96. (0.00000) RY*(19) C 2 s( 1.74%)p54.03( 94.19%)d 2.33( 4.07%) 97. (0.00001) RY*(20) C 2 s( 1.56%)p18.09( 28.17%)d45.12( 70.27%) 98. (0.00001) RY*(21) C 2 s( 77.33%)p 0.18( 14.28%)d 0.11( 8.39%) 99. (0.00000) RY*(22) C 2 s( 1.85%)p 3.74( 6.90%)d49.43( 91.26%) 100. (0.00506) RY*( 1) C 3 s( 3.24%)p27.78( 90.03%)d 2.08( 6.73%) -0.0000 -0.0197 0.1783 0.0147 0.0021 0.0059 -0.7125 0.0383 -0.0435 -0.0224 0.6211 -0.0117 -0.0182 0.0040 -0.0463 0.0167 0.0009 -0.0304 0.1688 0.0311 -0.0661 -0.0207 0.0369 -0.0643 0.1622 0.0185 -0.0036 101. (0.00382) RY*( 2) C 3 s( 0.25%)p99.99( 94.27%)d22.15( 5.48%) -0.0000 0.0119 0.0259 0.0407 0.0031 -0.0314 -0.6553 -0.0074 0.0847 -0.0023 -0.6695 0.0694 -0.0184 0.0010 0.2273 -0.0003 -0.0049 0.0924 -0.1615 -0.0465 0.0392 -0.0490 0.0192 0.0389 -0.0254 -0.0975 0.0459 102. (0.00151) RY*( 3) C 3 s( 2.69%)p34.38( 92.42%)d 1.82( 4.90%) 0.0000 0.0002 0.1618 -0.0233 -0.0126 0.0022 0.1402 -0.0159 -0.0450 -0.0027 0.1703 -0.0483 0.0617 -0.0065 0.9201 0.1429 0.0071 -0.0151 -0.0437 0.0779 -0.0717 -0.1715 -0.0104 0.0244 0.0118 0.0714 0.0165 103. (0.00097) RY*( 4) C 3 s( 54.03%)p 0.22( 12.08%)d 0.63( 33.89%) -0.0000 -0.0001 0.7313 -0.0608 -0.0424 0.0024 0.1079 0.0064 -0.1025 -0.0058 -0.2652 -0.0375 0.1070 0.0085 -0.1215 -0.0116 -0.0194 -0.2859 0.1906 0.1926 -0.0313 -0.0427 0.0695 -0.3848 0.1641 -0.0203 -0.0258 104. (0.00053) RY*( 5) C 3 s( 0.12%)p42.24( 4.89%)d99.99( 94.99%) 0.0000 -0.0005 0.0227 0.0215 -0.0135 -0.0014 0.0094 0.0408 0.0645 -0.0047 -0.0253 0.0655 -0.0054 -0.0217 0.0011 0.1844 -0.0598 -0.3869 0.0362 -0.7719 -0.2690 -0.0307 -0.2750 -0.0630 0.0623 0.0780 0.2008 105. (0.00040) RY*( 6) C 3 s( 28.68%)p 0.42( 12.18%)d 2.06( 59.14%) 0.0000 -0.0142 0.5312 0.0313 0.0587 0.0209 0.0849 -0.0241 -0.2624 -0.0138 0.1013 0.0961 -0.1064 0.0030 -0.1110 0.0335 0.0180 0.4860 -0.2454 -0.2866 0.0232 -0.0698 -0.0078 0.3384 -0.1438 -0.2434 0.1137 106. (0.00031) RY*( 7) C 3 s( 6.76%)p 2.37( 16.06%)d11.41( 77.17%) 0.0000 0.0087 0.2494 0.0432 -0.0594 0.0190 -0.0474 0.1390 0.2344 0.0024 -0.0075 -0.0265 0.2774 -0.0011 -0.0038 -0.0307 -0.0714 -0.3091 0.0848 0.1033 0.0725 0.3472 -0.0862 0.6509 -0.2332 0.1943 -0.0964 107. (0.00021) RY*( 8) C 3 s( 1.85%)p 7.41( 13.71%)d45.64( 84.44%) 0.0000 0.0048 -0.0018 0.1357 0.0069 -0.0004 -0.0082 -0.0329 0.0199 0.0037 -0.0682 0.1076 -0.0355 0.0102 -0.2102 0.2598 -0.0793 0.0098 -0.0746 0.2404 -0.5386 -0.5445 0.0999 0.1992 -0.0958 0.3599 -0.0769 108. (0.00014) RY*( 9) C 3 s( 7.70%)p 2.51( 19.31%)d 9.47( 72.99%) -0.0000 -0.0264 -0.0154 0.2367 -0.1418 0.0045 0.0569 0.0317 0.3089 -0.0005 0.0570 0.1627 -0.2364 0.0018 0.0162 0.0458 0.0737 -0.2411 0.2952 0.1168 0.0619 -0.2806 0.1079 0.1092 -0.2068 -0.6043 0.2385 109. (0.00009) RY*(10) C 3 s( 2.50%)p15.81( 39.44%)d23.27( 58.07%) 110. (0.00007) RY*(11) C 3 s( 1.97%)p36.63( 72.18%)d13.12( 25.85%) 111. (0.00007) RY*(12) C 3 s( 2.53%)p22.73( 57.42%)d15.85( 40.05%) 112. (0.00005) RY*(13) C 3 s( 14.22%)p 4.23( 60.16%)d 1.80( 25.63%) 113. (0.00003) RY*(14) C 3 s( 1.59%)p19.12( 30.32%)d42.93( 68.09%) 114. (0.00003) RY*(15) C 3 s( 1.82%)p23.62( 43.03%)d30.27( 55.15%) 115. (0.00002) RY*(16) C 3 s( 4.55%)p12.39( 56.31%)d 8.61( 39.15%) 116. (0.00002) RY*(17) C 3 s( 81.55%)p 0.15( 12.16%)d 0.08( 6.29%) 117. (0.00000) RY*(18) C 3 s( 0.61%)p 6.73( 4.13%)d99.99( 95.26%) 118. (0.00001) RY*(19) C 3 s( 1.12%)p61.14( 68.34%)d27.33( 30.54%) 119. (0.00000) RY*(20) C 3 s( 78.82%)p 0.17( 13.08%)d 0.10( 8.11%) 120. (0.00001) RY*(21) C 3 s( 2.32%)p37.18( 86.20%)d 4.95( 11.48%) 121. (0.00000) RY*(22) C 3 s( 1.28%)p 1.94( 2.48%)d75.41( 96.25%) 122. (0.00504) RY*( 1) C 4 s( 0.58%)p99.99( 95.76%)d 6.26( 3.66%) 0.0000 0.0493 0.0540 0.0206 -0.0081 -0.0001 -0.0749 -0.0057 0.0100 -0.0415 -0.9499 0.0424 0.0419 0.0088 0.2095 -0.0012 -0.0170 -0.0232 0.1361 0.0404 -0.0498 -0.0279 -0.0159 -0.1007 0.0171 -0.0439 0.0012 123. (0.00334) RY*( 2) C 4 s( 0.36%)p99.99( 80.30%)d53.02( 19.34%) 0.0000 0.0056 0.0588 -0.0008 0.0127 0.0176 -0.8832 -0.0029 -0.0066 -0.0041 0.1134 -0.0377 0.0366 -0.0125 0.0648 0.0502 -0.0117 0.0499 -0.0384 0.1895 -0.0079 0.1061 -0.0602 -0.3204 -0.1077 0.1228 -0.0959 124. (0.00194) RY*( 3) C 4 s( 0.24%)p42.37( 10.24%)d99.99( 89.51%) -0.0000 0.0036 0.0433 0.0027 -0.0229 -0.0112 0.1928 -0.0787 0.0869 -0.0061 -0.0341 0.0085 0.0096 -0.0160 -0.1838 0.1261 -0.0089 0.1860 -0.0377 0.6785 0.0022 0.5836 -0.0165 -0.0285 0.1097 -0.2087 -0.0395 125. (0.00164) RY*( 4) C 4 s( 20.08%)p 0.57( 11.40%)d 3.41( 68.52%) 0.0000 0.0192 0.4450 0.0474 -0.0124 -0.0117 0.2928 -0.1060 -0.0530 -0.0244 -0.0169 0.0023 0.1047 0.0072 0.0145 -0.0066 -0.0435 -0.1246 -0.3675 -0.0243 0.0569 0.0418 -0.0800 -0.4283 0.0746 0.5214 -0.2485 126. (0.00068) RY*( 5) C 4 s( 23.94%)p 0.09( 2.04%)d 3.09( 74.02%) 0.0000 -0.0040 0.4861 -0.0529 0.0172 0.0006 -0.0537 0.0255 0.0204 -0.0099 0.0493 0.0330 -0.0693 0.0010 -0.0870 -0.0008 0.0214 -0.5926 0.3822 -0.0400 -0.1823 0.2682 -0.1020 0.2606 -0.2379 -0.0126 -0.0341 127. (0.00066) RY*( 6) C 4 s( 1.78%)p28.01( 49.87%)d27.15( 48.35%) 0.0000 -0.0034 0.1266 -0.0418 0.0049 0.0026 0.1097 -0.0280 -0.1458 -0.0055 0.1600 0.0735 0.0153 -0.0087 0.6452 0.1188 0.0536 -0.0295 0.1336 0.5003 0.1757 -0.3458 0.0995 0.1507 -0.1593 0.0631 -0.0446 128. (0.00043) RY*( 7) C 4 s( 3.56%)p10.74( 38.24%)d16.34( 58.20%) 0.0000 -0.0010 0.1484 -0.0977 -0.0635 0.0000 -0.0685 0.0210 0.0449 0.0007 -0.1084 -0.0668 0.0152 0.0102 -0.5822 -0.0847 -0.1118 0.0415 0.0901 0.3469 0.2379 -0.5057 -0.2571 0.1660 0.0061 0.1817 0.1133 129. (0.00032) RY*( 8) C 4 s( 1.16%)p38.28( 44.44%)d46.85( 54.40%) -0.0000 0.0048 0.0600 0.0328 0.0831 -0.0060 -0.0270 0.3022 0.4605 0.0063 0.0573 -0.1576 -0.2956 -0.0038 0.1195 0.0907 0.0466 0.0566 0.3129 0.0193 -0.0656 -0.0285 0.0986 0.0134 0.5854 0.2704 -0.1077 130. (0.00023) RY*( 9) C 4 s( 29.80%)p 0.18( 5.33%)d 2.18( 64.87%) -0.0000 -0.0080 0.5385 -0.0789 0.0414 0.0084 0.0575 0.0304 -0.1739 0.0148 0.0843 0.0488 0.0595 -0.0043 -0.0655 -0.0133 0.0318 0.5723 0.3519 -0.1644 -0.1287 -0.0949 0.1356 -0.2454 -0.0341 -0.2475 0.0604 131. (0.00019) RY*(10) C 4 s( 18.43%)p 1.12( 20.56%)d 3.31( 61.00%) 0.0000 0.0007 0.4141 0.0240 -0.1108 -0.0033 -0.1471 0.1652 0.3641 -0.0086 -0.0812 -0.0042 -0.0211 -0.0000 0.0907 0.0903 0.0246 0.1830 -0.5478 -0.1117 0.1337 0.0228 0.1406 0.4362 -0.1066 -0.1381 0.0714 132. (0.00011) RY*(11) C 4 s( 0.88%)p 4.33( 3.82%)d99.99( 95.30%) -0.0000 0.0043 0.0056 0.0271 0.0897 -0.0008 -0.0023 -0.0499 -0.0596 0.0067 0.0259 0.1271 -0.0416 -0.0003 0.1143 -0.0084 -0.0204 0.1782 -0.1898 0.1134 -0.7672 -0.0986 -0.4185 0.1952 0.0617 0.1609 0.1764 133. (0.00007) RY*(12) C 4 s( 2.06%)p30.42( 62.59%)d17.18( 35.35%) 134. (0.00007) RY*(13) C 4 s( 5.05%)p 5.29( 26.72%)d13.51( 68.22%) 135. (0.00007) RY*(14) C 4 s( 32.04%)p 1.98( 63.46%)d 0.14( 4.51%) 136. (0.00004) RY*(15) C 4 s( 4.05%)p11.72( 47.43%)d11.99( 48.52%) 137. (0.00001) RY*(16) C 4 s( 0.88%)p99.99( 95.78%)d 3.79( 3.34%) 138. (0.00001) RY*(17) C 4 s( 1.77%)p54.34( 96.33%)d 1.07( 1.89%) 139. (0.00001) RY*(18) C 4 s( 1.95%)p11.64( 22.64%)d38.76( 75.41%) 140. (0.00001) RY*(19) C 4 s( 0.72%)p99.99( 85.32%)d19.25( 13.96%) 141. (0.00001) RY*(20) C 4 s( 60.34%)p 0.51( 31.05%)d 0.14( 8.61%) 142. (0.00001) RY*(21) C 4 s( 90.18%)p 0.06( 5.06%)d 0.05( 4.76%) 143. (0.00000) RY*(22) C 4 s( 0.45%)p 3.58( 1.61%)d99.99( 97.94%) 144. (0.00521) RY*( 1) C 5 s( 0.37%)p99.99( 96.28%)d 8.99( 3.35%) 0.0000 0.0481 0.0264 0.0088 -0.0251 -0.0347 -0.8520 0.0074 0.0427 0.0183 0.4566 -0.0669 0.0202 -0.0050 -0.1391 0.0264 -0.0097 -0.0440 0.0611 0.0402 -0.0396 -0.0154 0.0377 0.0060 0.1320 -0.0737 0.0083 145. (0.00338) RY*( 2) C 5 s( 0.69%)p99.99( 74.00%)d36.94( 25.31%) 0.0000 0.0087 0.0802 0.0184 0.0022 0.0022 -0.4227 -0.0683 0.0257 0.0132 -0.7015 0.0260 -0.0128 -0.0161 0.2464 0.0425 0.0084 -0.2411 -0.1250 0.2699 0.0291 0.2154 -0.0807 0.1163 -0.0170 0.1606 -0.1149 146. (0.00192) RY*( 3) C 5 s( 2.83%)p 2.93( 8.28%)d31.42( 88.89%) 0.0000 0.0076 0.1662 0.0204 0.0141 -0.0089 -0.0432 0.0027 0.0282 0.0138 0.0899 0.0230 -0.1111 0.0122 0.1822 -0.1557 0.0361 -0.4883 -0.1056 -0.7214 0.0267 -0.0926 -0.1018 0.1297 -0.1081 0.2612 -0.0503 147. (0.00187) RY*( 4) C 5 s( 15.00%)p 1.61( 24.08%)d 4.06( 60.93%) 0.0000 0.0205 0.3804 0.0694 -0.0033 -0.0289 0.1716 -0.0890 0.0821 0.0003 0.3620 0.0317 -0.1559 -0.0065 -0.1890 0.0542 0.0264 -0.2110 -0.0116 0.4153 -0.0065 0.2978 -0.1937 0.0030 -0.3322 0.3397 -0.2004 148. (0.00082) RY*( 5) C 5 s( 26.23%)p 0.21( 5.52%)d 2.60( 68.25%) -0.0000 -0.0046 0.4961 -0.1273 0.0029 -0.0093 0.0603 0.0632 -0.0386 0.0037 -0.0238 -0.0704 0.0994 -0.0051 0.1620 0.0651 0.0063 -0.0878 0.0462 0.0533 -0.0329 -0.1834 0.0408 -0.6048 0.4944 0.1374 -0.0656 149. (0.00058) RY*( 6) C 5 s( 0.58%)p33.40( 19.33%)d99.99( 80.09%) 0.0000 -0.0029 0.0736 -0.0135 0.0135 0.0009 0.0234 0.0689 -0.0587 0.0030 0.1396 0.1114 -0.1821 -0.0074 0.3397 0.0630 -0.0054 -0.0414 -0.0158 -0.1223 0.2953 0.6056 0.3176 -0.1662 -0.0264 -0.4339 -0.1122 150. (0.00047) RY*( 7) C 5 s( 1.68%)p40.03( 67.32%)d18.44( 31.00%) -0.0000 0.0006 0.1149 -0.0521 -0.0299 -0.0019 -0.0182 0.0124 0.0298 0.0027 -0.2874 0.0038 0.0706 0.0123 -0.7181 -0.1340 -0.2244 -0.0903 0.0252 -0.2516 -0.2146 0.2744 0.2483 -0.1614 -0.0145 -0.0854 -0.1463 151. (0.00033) RY*( 8) C 5 s( 5.94%)p 7.32( 43.46%)d 8.53( 50.60%) 0.0000 -0.0069 0.2430 -0.0146 -0.0057 0.0014 -0.0197 0.0053 0.0635 0.0110 -0.0580 0.1147 -0.5784 0.0001 -0.2052 -0.0938 0.1676 0.1384 -0.5914 0.0565 0.0816 -0.2154 0.0122 0.0859 0.1408 -0.2035 0.1097 152. (0.00022) RY*( 9) C 5 s( 41.50%)p 0.17( 7.22%)d 1.24( 51.28%) -0.0000 -0.0032 0.6412 -0.0405 -0.0469 0.0124 0.0216 0.1074 -0.0030 -0.0020 -0.0535 0.0783 0.2236 -0.0015 0.0292 0.0020 -0.0138 0.2374 0.2734 -0.0691 0.0119 0.0326 -0.0109 0.5706 0.0825 -0.1644 0.1271 153. (0.00017) RY*(10) C 5 s( 6.75%)p 4.74( 31.98%)d 9.08( 61.27%) 0.0000 0.0009 0.1661 0.1938 -0.0486 -0.0154 -0.1832 0.0763 0.1923 0.0039 -0.0857 0.4323 0.2043 -0.0027 0.0584 -0.0621 -0.0008 0.3377 -0.0600 -0.1236 0.1023 -0.1426 -0.1093 -0.4009 -0.5196 -0.0085 0.0792 154. (0.00011) RY*(11) C 5 s( 9.25%)p 2.67( 24.69%)d 7.14( 66.06%) 0.0000 -0.0053 -0.0143 0.3037 0.0073 -0.0028 0.0240 0.2127 -0.2180 0.0090 -0.0341 0.1529 0.0495 -0.0005 -0.1668 -0.3134 0.0195 -0.3462 0.2096 0.2353 0.5168 -0.3172 0.2444 0.0470 0.0049 -0.0646 -0.0872 155. (0.00007) RY*(12) C 5 s( 21.44%)p 1.63( 34.97%)d 2.03( 43.59%) 156. (0.00005) RY*(13) C 5 s( 11.20%)p 6.04( 67.69%)d 1.89( 21.12%) 157. (0.00005) RY*(14) C 5 s( 2.50%)p13.91( 34.81%)d25.05( 62.68%) 158. (0.00003) RY*(15) C 5 s( 3.05%)p13.91( 42.43%)d17.87( 54.52%) 159. (0.00000) RY*(16) C 5 s( 0.23%)p67.60( 15.43%)d99.99( 84.34%) 160. (0.00001) RY*(17) C 5 s( 0.17%)p99.99( 85.56%)d84.34( 14.27%) 161. (0.00001) RY*(18) C 5 s( 56.58%)p 0.53( 30.13%)d 0.23( 13.29%) 162. (0.00001) RY*(19) C 5 s( 5.80%)p13.59( 78.87%)d 2.64( 15.33%) 163. (0.00000) RY*(20) C 5 s( 0.17%)p99.99( 96.28%)d20.95( 3.55%) 164. (0.00001) RY*(21) C 5 s( 88.25%)p 0.10( 8.68%)d 0.03( 3.08%) 165. (0.00000) RY*(22) C 5 s( 0.12%)p24.83( 3.02%)d99.99( 96.86%) 166. (0.00512) RY*( 1) C 6 s( 1.26%)p66.95( 84.50%)d11.28( 14.24%) 0.0000 0.0224 0.1048 0.0328 0.0079 0.0115 -0.5697 0.0092 0.0244 -0.0263 0.6940 -0.0675 0.0533 0.0078 -0.1706 0.0201 -0.0158 0.1591 -0.2783 -0.0519 0.0857 -0.0125 -0.0157 0.0820 -0.1350 -0.0616 0.0224 167. (0.00246) RY*( 2) C 6 s( 0.01%)p99.99( 98.22%)d99.99( 1.77%) 0.0000 0.0038 -0.0020 0.0093 0.0026 0.0360 0.7744 -0.1422 -0.1060 0.0227 0.5496 -0.0830 -0.0764 -0.0060 -0.1779 0.0480 0.0215 0.0762 -0.0696 -0.0127 0.0382 0.0091 0.0214 0.0077 0.0539 -0.0439 0.0045 168. (0.00096) RY*( 3) C 6 s( 33.56%)p 1.50( 50.35%)d 0.48( 16.10%) 0.0000 0.0008 0.5749 -0.0709 -0.0046 0.0114 0.0628 -0.0042 -0.1041 -0.0045 -0.3146 0.0200 0.0620 0.0098 -0.6032 -0.1300 -0.0669 0.3064 -0.0965 0.0344 -0.0044 -0.1173 -0.0109 0.1661 -0.0893 0.0811 -0.0231 169. (0.00092) RY*( 4) C 6 s( 35.06%)p 1.49( 52.32%)d 0.36( 12.62%) 0.0000 0.0003 0.5911 -0.0336 -0.0073 0.0109 0.1071 0.0336 -0.0905 -0.0125 0.0482 0.0620 0.1085 -0.0146 0.6911 0.0559 0.0568 0.2009 -0.1060 -0.2489 -0.0431 0.0332 -0.0275 0.0541 -0.0757 0.0168 0.0052 170. (0.00060) RY*( 5) C 6 s( 1.16%)p12.64( 14.62%)d72.83( 84.23%) 0.0000 0.0009 0.1055 0.0204 0.0041 0.0028 -0.0097 0.0839 -0.0473 0.0020 -0.0552 0.1335 -0.0232 0.0137 -0.0401 0.3152 -0.1193 0.1686 0.1437 0.2495 0.4745 0.6161 -0.0731 -0.1307 -0.0051 -0.3183 -0.0494 171. (0.00023) RY*( 6) C 6 s( 3.51%)p15.00( 52.59%)d12.52( 43.90%) -0.0000 -0.0087 0.0430 0.1796 0.0299 0.0036 -0.0506 0.2819 -0.5116 0.0050 0.0941 0.1457 -0.3619 -0.0002 -0.0441 -0.0851 0.1094 -0.1527 0.4177 -0.0990 -0.1222 -0.0766 -0.1076 0.2037 -0.2939 -0.2423 0.1116 172. (0.00019) RY*( 7) C 6 s( 2.73%)p 3.31( 9.03%)d32.31( 88.24%) 0.0000 0.0020 0.0099 0.1603 -0.0388 0.0031 -0.0086 0.0408 0.0180 0.0037 -0.0422 0.0975 0.1063 0.0086 -0.2347 0.0839 -0.0588 -0.1195 -0.0752 -0.6752 -0.1759 0.2582 -0.3807 -0.2316 0.2714 -0.0428 0.1866 173. (0.00017) RY*( 8) C 6 s( 20.81%)p 0.79( 16.34%)d 3.02( 62.86%) 0.0000 -0.0049 0.3441 0.2528 -0.1605 0.0143 -0.0288 0.0792 0.0531 -0.0041 0.1749 0.2502 0.2210 -0.0025 -0.0462 -0.0589 -0.0745 -0.2629 0.2291 0.2504 -0.0317 -0.2837 0.2011 -0.5030 0.2340 -0.1108 0.0480 174. (0.00009) RY*( 9) C 6 s( 27.28%)p 0.74( 20.28%)d 1.92( 52.44%) 175. (0.00009) RY*(10) C 6 s( 2.48%)p13.74( 34.08%)d25.57( 63.43%) 176. (0.00007) RY*(11) C 6 s( 9.56%)p 5.25( 50.13%)d 4.22( 40.32%) 177. (0.00006) RY*(12) C 6 s( 3.74%)p11.14( 41.63%)d14.62( 54.63%) 178. (0.00003) RY*(13) C 6 s( 10.95%)p 2.73( 29.84%)d 5.41( 59.21%) 179. (0.00002) RY*(14) C 6 s( 16.45%)p 3.61( 59.31%)d 1.47( 24.24%) 180. (0.00002) RY*(15) C 6 s( 10.79%)p 2.39( 25.73%)d 5.89( 63.49%) 181. (0.00002) RY*(16) C 6 s( 4.59%)p15.30( 70.19%)d 5.50( 25.22%) 182. (0.00001) RY*(17) C 6 s( 2.36%)p32.27( 76.22%)d 9.07( 21.41%) 183. (0.00000) RY*(18) C 6 s( 0.55%)p 4.85( 2.68%)d99.99( 96.77%) 184. (0.00000) RY*(19) C 6 s( 89.65%)p 0.03( 3.10%)d 0.08( 7.25%) 185. (0.00000) RY*(20) C 6 s( 0.16%)p99.99( 94.59%)d32.42( 5.25%) 186. (0.00001) RY*(21) C 6 s( 23.00%)p 0.54( 12.39%)d 2.81( 64.61%) 187. (0.00000) RY*(22) C 6 s( 0.50%)p 4.17( 2.08%)d99.99( 97.42%) 188. (0.00567) RY*( 1) C 7 s( 0.18%)p99.99( 89.34%)d59.48( 10.48%) 0.0000 -0.0180 0.0337 0.0174 0.0002 0.0153 -0.6281 0.0184 0.0092 0.0214 -0.6758 0.0597 -0.0120 -0.0058 0.1928 -0.0101 0.0044 0.1205 -0.2464 -0.0297 0.0597 0.0064 0.0322 -0.0687 0.1253 0.0529 -0.0295 189. (0.00217) RY*( 2) C 7 s( 0.44%)p99.99( 95.37%)d 9.60( 4.19%) 0.0000 0.0124 -0.0001 0.0638 -0.0119 -0.0326 -0.7274 0.1410 0.1004 0.0166 0.6028 -0.0884 -0.0228 -0.0014 -0.1355 0.0578 -0.0014 -0.1273 0.0755 0.0080 -0.0373 -0.0098 0.0331 -0.0407 0.1107 -0.0579 0.0092 190. (0.00114) RY*( 3) C 7 s( 0.41%)p99.99( 74.73%)d59.91( 24.86%) -0.0000 -0.0006 0.0021 0.0626 0.0150 -0.0015 0.0340 -0.0319 0.0200 -0.0035 0.2249 0.0456 0.0027 -0.0088 0.8044 0.2078 0.0410 0.1497 -0.0897 0.2642 -0.1401 0.3020 -0.0561 -0.0437 -0.0004 -0.1779 0.0285 191. (0.00069) RY*( 4) C 7 s( 0.36%)p54.37( 19.47%)d99.99( 80.17%) -0.0000 0.0018 0.0448 -0.0238 -0.0317 -0.0039 -0.0380 -0.0753 0.0851 -0.0013 0.0768 -0.0952 0.0031 -0.0057 -0.0194 -0.3715 0.1643 0.3191 -0.0027 0.6529 0.3483 -0.2806 -0.1929 0.1336 0.0364 0.1194 0.0528 192. (0.00060) RY*( 5) C 7 s( 7.36%)p 2.77( 20.36%)d 9.83( 72.28%) -0.0000 0.0009 0.2292 0.1374 -0.0463 -0.0080 0.0196 -0.2636 0.1644 0.0001 0.2403 0.1044 -0.1532 0.0019 -0.1159 0.0302 -0.0112 0.5864 -0.4566 -0.3695 0.0695 -0.0199 0.0527 -0.0134 -0.1578 0.0240 -0.0170 193. (0.00046) RY*( 6) C 7 s( 41.79%)p 0.60( 24.87%)d 0.80( 33.34%) 0.0000 -0.0112 0.6454 -0.0063 -0.0342 0.0194 0.1164 0.3372 -0.2919 0.0046 -0.0033 -0.1820 -0.0208 -0.0005 0.0373 0.0032 0.0287 0.1494 0.0991 -0.0366 -0.0040 -0.1790 0.1494 -0.2627 0.3613 -0.1869 0.1056 194. (0.00031) RY*( 7) C 7 s( 20.29%)p 0.46( 9.34%)d 3.47( 70.37%) 0.0000 -0.0130 0.4385 -0.0348 -0.0964 0.0210 -0.0735 0.0532 0.1417 0.0068 -0.0664 0.1038 -0.1646 -0.0011 0.1003 -0.1106 -0.0002 -0.2220 0.0672 -0.0629 -0.0015 -0.0021 0.0347 0.7162 -0.2525 -0.2492 0.0775 195. (0.00016) RY*( 8) C 7 s( 21.89%)p 1.71( 37.41%)d 1.86( 40.70%) 0.0000 -0.0177 0.0594 0.4588 -0.0672 -0.0053 -0.0059 -0.2738 -0.1082 0.0165 -0.0132 0.3912 0.3401 -0.0006 -0.1184 -0.0596 -0.0236 -0.2471 -0.1429 0.1399 0.0875 -0.1331 -0.0331 -0.1915 -0.0229 -0.4738 0.1332 196. (0.00011) RY*( 9) C 7 s( 13.83%)p 1.77( 24.50%)d 4.46( 61.67%) 0.0000 0.0079 0.0410 0.3589 0.0880 -0.0023 0.0278 -0.0702 -0.1247 -0.0007 0.1244 -0.0996 0.1369 -0.0113 0.4022 -0.0685 -0.1140 -0.2470 -0.0299 -0.2464 0.2331 -0.4150 0.1020 0.1185 0.0420 0.4430 -0.2122 197. (0.00007) RY*(10) C 7 s( 10.20%)p 6.65( 67.87%)d 2.15( 21.93%) 198. (0.00007) RY*(11) C 7 s( 16.88%)p 0.80( 13.43%)d 4.13( 69.69%) 199. (0.00005) RY*(12) C 7 s( 12.88%)p 0.61( 7.81%)d 6.16( 79.31%) 200. (0.00004) RY*(13) C 7 s( 22.17%)p 1.74( 38.48%)d 1.78( 39.35%) 201. (0.00003) RY*(14) C 7 s( 1.93%)p32.32( 62.50%)d18.39( 35.57%) 202. (0.00002) RY*(15) C 7 s( 11.83%)p 3.81( 45.14%)d 3.64( 43.03%) 203. (0.00001) RY*(16) C 7 s( 9.80%)p 7.21( 70.67%)d 1.99( 19.52%) 204. (0.00001) RY*(17) C 7 s( 1.36%)p66.34( 90.39%)d 6.05( 8.25%) 205. (0.00000) RY*(18) C 7 s( 0.12%)p 7.90( 0.99%)d99.99( 98.89%) 206. (0.00001) RY*(19) C 7 s( 15.50%)p 5.19( 80.39%)d 0.27( 4.11%) 207. (0.00001) RY*(20) C 7 s( 5.31%)p 3.64( 19.30%)d14.20( 75.39%) 208. (0.00001) RY*(21) C 7 s( 82.56%)p 0.08( 6.61%)d 0.13( 10.83%) 209. (0.00000) RY*(22) C 7 s( 3.06%)p 0.39( 1.18%)d31.35( 95.77%) 210. (0.00074) RY*( 1) H 8 s( 99.76%)p 0.00( 0.24%) -0.0025 0.9988 0.0002 -0.0384 -0.0121 -0.0280 211. (0.00022) RY*( 2) H 8 s( 0.75%)p99.99( 99.25%) 0.0006 0.0328 0.0803 0.0688 0.3022 0.9468 212. (0.00017) RY*( 3) H 8 s( 87.40%)p 0.14( 12.60%) 0.0062 0.0021 0.9349 0.0972 0.2906 -0.1792 213. (0.00005) RY*( 4) H 8 s( 9.61%)p 9.41( 90.39%) 214. (0.00003) RY*( 5) H 8 s( 2.52%)p38.73( 97.48%) 215. (0.00084) RY*( 1) H 9 s( 99.86%)p 0.00( 0.14%) -0.0021 0.9993 0.0001 0.0212 -0.0311 -0.0051 216. (0.00023) RY*( 2) H 9 s( 0.18%)p99.99( 99.82%) -0.0001 -0.0126 0.0407 -0.0426 -0.2780 -0.9587 217. (0.00018) RY*( 3) H 9 s( 95.10%)p 0.05( 4.90%) 0.0036 0.0078 0.9752 -0.0703 0.2092 -0.0162 218. (0.00005) RY*( 4) H 9 s( 4.82%)p19.75( 95.18%) 219. (0.00003) RY*( 5) H 9 s( 0.09%)p99.99( 99.91%) 220. (0.00258) RY*( 1) O 10 s( 12.99%)p 6.50( 84.43%)d 0.20( 2.58%) -0.0000 0.0032 0.3589 0.0325 0.0004 0.0170 -0.4027 0.0038 0.0410 -0.0116 0.8031 0.1195 -0.0342 0.0037 -0.0140 -0.1379 0.0215 -0.0735 -0.1157 -0.0015 0.0200 -0.0102 0.0318 -0.0160 0.0520 -0.0502 0.0049 221. (0.00250) RY*( 2) O 10 s( 22.96%)p 3.30( 75.67%)d 0.06( 1.37%) -0.0000 0.0045 0.4777 0.0372 -0.0017 0.0097 0.0798 0.1624 -0.0164 -0.0073 -0.1168 0.0918 -0.0004 0.0069 -0.6788 0.4888 -0.0412 0.0190 -0.0109 0.0436 0.0806 -0.0072 -0.0191 -0.0114 0.0363 0.0457 0.0300 222. (0.00082) RY*( 3) O 10 s( 37.92%)p 1.34( 50.73%)d 0.30( 11.35%) -0.0000 -0.0089 0.6143 -0.0403 -0.0115 0.0011 0.3867 -0.4683 0.0010 -0.0109 -0.0342 -0.2530 0.0572 0.0075 0.2445 -0.0996 -0.0125 0.1781 0.1047 -0.0778 -0.0620 -0.1173 0.0695 0.0839 0.0594 -0.1781 0.0045 223. (0.00066) RY*( 4) O 10 s( 4.35%)p18.86( 82.03%)d 3.13( 13.62%) 0.0000 0.0077 0.1946 0.0739 0.0109 0.0212 0.4789 0.6997 0.0324 0.0129 0.1234 0.0221 -0.0034 0.0009 0.2503 -0.1457 0.0069 0.0702 -0.0715 -0.1467 -0.0349 0.0229 -0.0130 -0.2361 0.0503 0.2105 -0.0145 224. (0.00053) RY*( 5) O 10 s( 2.58%)p35.32( 91.16%)d 2.43( 6.26%) 0.0000 0.0135 0.1598 -0.0046 0.0086 -0.0167 -0.4066 0.3071 -0.1006 -0.0254 -0.1473 -0.7417 -0.0084 0.0116 0.1974 0.1727 0.0091 -0.1015 -0.0388 0.0641 0.0406 0.0652 0.0864 0.1512 0.0921 0.0411 -0.0165 225. (0.00022) RY*( 6) O 10 s( 0.85%)p56.62( 48.09%)d60.13( 51.07%) 0.0000 0.0094 0.0762 0.0510 -0.0002 0.0002 0.0481 -0.1678 0.0269 0.0072 0.0290 0.1736 -0.0412 0.0150 0.3849 0.5169 -0.0373 -0.5511 0.0658 -0.2428 -0.0737 0.3072 -0.1499 -0.1048 0.0084 0.0866 0.0533 226. (0.00018) RY*( 7) O 10 s( 5.77%)p10.11( 58.38%)d 6.21( 35.84%) -0.0000 -0.0076 0.2362 0.0413 -0.0139 -0.0069 -0.4015 0.1622 -0.1457 -0.0290 -0.3575 0.4285 0.0796 0.0214 0.2313 -0.0404 -0.0292 0.3115 -0.1154 -0.4023 -0.0159 -0.0017 -0.0693 0.1987 -0.0032 -0.1676 0.1164 227. (0.00011) RY*( 8) O 10 s( 1.74%)p 8.04( 14.03%)d48.27( 84.23%) -0.0000 0.0041 0.1266 0.0370 0.0058 0.0001 -0.0384 0.0482 0.0475 -0.0154 -0.0606 0.2229 -0.0029 -0.0048 0.2585 0.1172 0.0055 0.2149 0.1282 0.5396 0.3349 0.4019 0.2517 -0.0947 -0.1698 -0.1359 -0.3086 228. (0.00006) RY*( 9) O 10 s( 6.01%)p 5.58( 33.55%)d10.06( 60.44%) 229. (0.00005) RY*(10) O 10 s( 3.61%)p 8.47( 30.55%)d18.25( 65.84%) 230. (0.00002) RY*(11) O 10 s( 5.23%)p 6.66( 34.85%)d11.45( 59.91%) 231. (0.00003) RY*(12) O 10 s( 1.77%)p27.77( 49.26%)d27.61( 48.97%) 232. (0.00001) RY*(13) O 10 s( 0.26%)p99.99( 91.68%)d31.36( 8.06%) 233. (0.00000) RY*(14) O 10 s( 0.11%)p32.97( 3.69%)d99.99( 96.19%) 234. (0.00000) RY*(15) O 10 s( 99.52%)p 0.00( 0.36%)d 0.00( 0.12%) 235. (0.00000) RY*(16) O 10 s( 0.08%)p99.99( 8.03%)d99.99( 91.89%) 236. (0.00001) RY*(17) O 10 s( 0.13%)p99.99( 31.22%)d99.99( 68.64%) 237. (0.00000) RY*(18) O 10 s( 0.23%)p 8.36( 1.95%)d99.99( 97.82%) 238. (0.00001) RY*(19) O 10 s( 92.76%)p 0.03( 3.16%)d 0.04( 4.08%) 239. (0.00000) RY*(20) O 10 s( 1.07%)p 6.18( 6.59%)d86.57( 92.34%) 240. (0.00000) RY*(21) O 10 s( 0.03%)p99.99( 98.53%)d51.62( 1.44%) 241. (0.00000) RY*(22) O 10 s( 0.01%)p 1.00( 2.89%)d33.63( 97.11%) 242. (0.00549) RY*( 1) C 11 s( 0.00%)p 1.00( 91.11%)d 0.10( 8.89%) -0.0000 0.0004 0.0042 0.0008 -0.0001 0.0400 0.4649 -0.0236 0.0329 -0.0694 -0.8023 0.0397 -0.0550 0.0170 0.1951 -0.0125 0.0123 0.1471 -0.0290 0.0220 -0.0041 -0.1392 0.0265 -0.2040 0.0419 0.0490 -0.0103 243. (0.00293) RY*( 2) C 11 s( 24.88%)p 1.92( 47.75%)d 1.10( 27.38%) -0.0000 0.0081 0.4944 -0.0640 -0.0126 0.0011 0.5580 0.0369 0.0249 -0.0042 0.2628 0.0479 0.0185 -0.0201 -0.2587 0.1571 -0.0183 -0.3877 0.0480 -0.0019 -0.0689 -0.0084 -0.0621 -0.2235 0.0528 0.2288 -0.0858 244. (0.00185) RY*( 3) C 11 s( 1.30%)p21.51( 27.90%)d54.59( 70.80%) -0.0000 -0.0016 -0.0619 0.0954 0.0059 0.0028 -0.1692 0.0832 0.0023 -0.0050 -0.1093 0.1610 -0.0064 -0.0268 -0.0110 0.4506 -0.0402 0.0053 -0.0158 -0.6446 0.0248 -0.0898 0.0283 0.1438 -0.0163 0.5086 0.0551 245. (0.00132) RY*( 4) C 11 s( 0.00%)p 1.00( 1.23%)d80.45( 98.77%) -0.0000 0.0002 0.0040 -0.0004 -0.0009 -0.0010 0.0322 -0.0448 -0.0068 0.0031 -0.0634 0.0604 0.0262 0.0002 -0.0049 -0.0268 0.0090 -0.0282 -0.0169 -0.4535 0.0827 0.7261 -0.1165 -0.3180 0.0936 -0.3468 0.0560 246. (0.00096) RY*( 5) C 11 s( 7.06%)p 8.58( 60.61%)d 4.58( 32.33%) -0.0000 0.0062 0.2604 0.0476 -0.0226 0.0292 -0.1619 -0.0020 0.1072 0.0180 -0.2539 0.0344 0.1109 0.0051 -0.6508 0.1922 0.1694 0.3613 -0.0488 0.2064 -0.2517 0.1820 -0.0892 0.1609 0.0348 -0.0181 0.1263 247. (0.00049) RY*( 6) C 11 s( 43.12%)p 0.56( 24.26%)d 0.76( 32.62%) -0.0000 -0.0019 0.6208 -0.2102 0.0403 0.0209 -0.0592 -0.2530 -0.0457 0.0088 0.0282 -0.2064 -0.0397 -0.0135 0.2904 -0.1299 -0.1618 0.3535 0.2592 -0.1693 0.0774 0.0373 0.1153 0.2570 0.1324 0.0320 0.0068 248. (0.00032) RY*( 7) C 11 s( 5.25%)p 7.88( 41.37%)d10.17( 53.38%) -0.0000 0.0132 0.1915 0.0585 -0.1106 0.0003 -0.3701 -0.1226 0.1549 0.0208 -0.3661 0.1011 0.2130 -0.0061 0.0696 -0.0030 -0.2068 -0.6366 0.0489 0.1269 0.0031 0.0485 -0.0489 0.1925 0.2135 -0.0631 -0.1366 249. (0.00032) RY*( 8) C 11 s( 3.23%)p 9.49( 30.64%)d20.48( 66.13%) -0.0000 0.0097 0.1574 0.0330 -0.0795 0.0194 -0.4271 0.0097 0.2875 -0.0166 -0.0027 -0.1189 -0.1342 0.0030 -0.0150 0.0418 -0.0805 0.1011 0.1971 -0.0101 -0.0798 -0.2329 -0.0234 -0.7235 -0.1195 0.0297 -0.1112 250. (0.00004) RY*( 9) C 11 s( 4.28%)p 7.13( 30.50%)d15.25( 65.23%) 251. (0.00001) RY*(10) C 11 s( 90.48%)p 0.03( 2.68%)d 0.08( 6.85%) 252. (0.00000) RY*(11) C 11 s( 1.10%)p71.15( 78.39%)d18.61( 20.51%) 253. (0.00001) RY*(12) C 11 s( 1.80%)p 4.54( 8.16%)d50.06( 90.04%) 254. (0.00001) RY*(13) C 11 s( 3.19%)p26.56( 84.72%)d 3.79( 12.09%) 255. (0.00000) RY*(14) C 11 s( 2.04%)p 7.24( 14.80%)d40.67( 83.16%) 256. (0.00000) RY*(15) C 11 s( 0.73%)p99.99( 87.20%)d16.43( 12.06%) 257. (0.00001) RY*(16) C 11 s( 0.21%)p39.44( 8.23%)d99.99( 91.57%) 258. (0.00000) RY*(17) C 11 s( 95.99%)p 0.01( 1.39%)d 0.03( 2.62%) 259. (0.00001) RY*(18) C 11 s( 1.59%)p 3.76( 6.00%)d57.93( 92.40%) 260. (0.00001) RY*(19) C 11 s( 5.12%)p15.30( 78.33%)d 3.23( 16.55%) 261. (0.00000) RY*(20) C 11 s( 4.40%)p19.69( 86.61%)d 2.05( 9.00%) 262. (0.00001) RY*(21) C 11 s( 1.60%)p54.46( 86.87%)d 7.23( 11.54%) 263. (0.00000) RY*(22) C 11 s( 2.55%)p 0.78( 2.00%)d37.42( 95.45%) 264. (0.00263) RY*( 1) O 12 s( 12.50%)p 6.89( 86.16%)d 0.11( 1.34%) 0.0000 0.0032 0.3520 0.0331 -0.0012 -0.0026 -0.0739 0.0180 -0.0038 0.0064 0.0926 0.2964 -0.0469 0.0041 -0.7895 0.3649 -0.0272 0.0131 0.0114 0.0017 0.0022 0.0701 0.0807 0.0119 -0.0137 0.0279 -0.0226 265. (0.00203) RY*( 2) O 12 s( 19.04%)p 4.06( 77.36%)d 0.19( 3.60%) -0.0000 0.0067 0.4342 0.0427 -0.0003 -0.0081 0.3299 0.0271 -0.0256 0.0207 -0.8017 -0.0229 0.0208 -0.0019 0.1014 0.0940 -0.0080 -0.0534 0.0063 0.0245 0.0128 -0.0309 -0.0093 -0.0895 -0.1515 -0.0098 0.0154 266. (0.00087) RY*( 3) O 12 s( 36.54%)p 1.46( 53.32%)d 0.28( 10.14%) -0.0000 -0.0058 0.6031 -0.0394 -0.0101 -0.0197 0.0339 -0.6057 0.0228 0.0078 0.3091 -0.1661 -0.0490 0.0037 0.1809 -0.0758 0.0137 0.1350 0.1317 -0.0855 0.0029 -0.0467 -0.0216 0.0898 0.0569 -0.2053 0.0493 267. (0.00063) RY*( 4) O 12 s( 5.59%)p15.09( 84.39%)d 1.79( 10.02%) 0.0000 0.0143 0.2269 0.0636 0.0135 0.0025 0.0683 0.1095 -0.0364 0.0120 0.1558 0.7967 -0.0154 0.0031 0.2963 -0.2803 0.0134 -0.1209 0.0343 -0.0253 -0.0190 0.0472 -0.0625 0.0705 -0.1036 0.2480 0.0030 268. (0.00037) RY*( 5) O 12 s( 6.23%)p12.70( 79.13%)d 2.35( 14.64%) 0.0000 -0.0054 0.2477 0.0262 -0.0159 0.0332 0.5362 0.4809 -0.0150 0.0132 0.3815 -0.3324 -0.0086 0.0003 0.0401 0.1145 -0.0104 -0.2048 -0.0781 -0.0711 -0.1243 -0.0813 -0.0270 0.1885 0.0423 0.1816 -0.0155 269. (0.00020) RY*( 6) O 12 s( 3.56%)p12.88( 45.85%)d14.21( 50.59%) -0.0000 -0.0121 0.1867 0.0154 -0.0190 -0.0186 -0.3390 0.3930 -0.0411 0.0143 -0.1346 -0.1066 -0.1723 -0.0022 -0.0744 -0.3445 0.0593 0.3082 -0.0761 -0.2583 0.0020 0.0752 -0.0241 0.5085 -0.1270 -0.2310 0.0641 270. (0.00020) RY*( 7) O 12 s( 4.57%)p13.65( 62.42%)d 7.22( 33.01%) -0.0000 0.0041 0.2024 0.0689 -0.0049 -0.0284 -0.5074 0.1854 -0.0298 0.0057 0.0215 -0.0202 -0.0978 0.0187 0.3294 0.4597 -0.0013 0.1142 -0.0734 -0.0600 -0.1317 -0.4540 0.0602 -0.1649 0.0253 0.2300 0.0169 271. (0.00011) RY*( 8) O 12 s( 3.96%)p 3.18( 12.62%)d21.04( 83.42%) -0.0000 0.0060 0.1979 0.0200 -0.0081 -0.0149 -0.0785 0.2262 -0.1201 0.0056 0.0997 -0.0840 -0.0778 -0.0141 0.1607 0.0653 0.0298 0.2414 0.0073 0.5122 0.5292 0.3878 0.0011 -0.1420 0.1082 0.0248 -0.2248 272. (0.00009) RY*( 9) O 12 s( 2.03%)p12.72( 25.79%)d35.60( 72.18%) 273. (0.00003) RY*(10) O 12 s( 8.24%)p 5.43( 44.78%)d 5.70( 46.98%) 274. (0.00003) RY*(11) O 12 s( 1.23%)p19.31( 23.76%)d60.96( 75.01%) 275. (0.00002) RY*(12) O 12 s( 1.60%)p11.10( 17.73%)d50.49( 80.67%) 276. (0.00002) RY*(13) O 12 s( 25.98%)p 2.20( 57.19%)d 0.65( 16.83%) 277. (0.00002) RY*(14) O 12 s( 2.69%)p24.33( 65.43%)d11.86( 31.89%) 278. (0.00000) RY*(15) O 12 s( 99.72%)p 0.00( 0.22%)d 0.00( 0.06%) 279. (0.00000) RY*(16) O 12 s( 1.17%)p12.73( 14.87%)d71.89( 83.96%) 280. (0.00000) RY*(17) O 12 s( 0.01%)p99.99( 98.92%)d88.97( 1.07%) 281. (0.00000) RY*(18) O 12 s( 0.03%)p37.77( 1.27%)d99.99( 98.70%) 282. (0.00000) RY*(19) O 12 s( 64.02%)p 0.50( 31.98%)d 0.06( 4.00%) 283. (0.00000) RY*(20) O 12 s( 0.05%)p99.99( 6.79%)d99.99( 93.16%) 284. (0.00000) RY*(21) O 12 s( 1.19%)p 7.77( 9.27%)d75.03( 89.54%) 285. (0.00000) RY*(22) O 12 s( 0.02%)p78.40( 1.58%)d99.99( 98.40%) 286. (0.00087) RY*( 1) H 13 s( 99.33%)p 0.01( 0.67%) 0.0019 0.9966 0.0100 0.0711 0.0401 0.0038 287. (0.00020) RY*( 2) H 13 s( 83.45%)p 0.20( 16.55%) -0.0073 -0.0425 0.9125 0.3487 0.2092 0.0119 288. (0.00008) RY*( 3) H 13 s( 0.12%)p99.99( 99.88%) 289. (0.00005) RY*( 4) H 13 s( 0.04%)p99.99( 99.96%) 290. (0.00002) RY*( 5) H 13 s( 17.10%)p 4.85( 82.90%) 291. (0.00161) RY*( 1) H 14 s( 99.70%)p 0.00( 0.30%) 0.0050 0.9985 0.0029 0.0014 -0.0107 -0.0541 292. (0.00022) RY*( 2) H 14 s( 75.45%)p 0.33( 24.55%) -0.0040 -0.0072 0.8686 0.4269 0.2216 -0.1187 293. (0.00008) RY*( 3) H 14 s( 9.06%)p10.04( 90.94%) 294. (0.00005) RY*( 4) H 14 s( 0.43%)p99.99( 99.57%) 295. (0.00005) RY*( 5) H 14 s( 15.40%)p 5.49( 84.60%) 296. (0.00419) RY*( 1) H 15 s( 99.63%)p 0.00( 0.37%) -0.0044 0.9981 0.0009 -0.0587 0.0080 -0.0153 297. (0.00036) RY*( 2) H 15 s( 91.78%)p 0.09( 8.22%) 0.0022 0.0029 0.9580 0.0486 -0.2701 -0.0829 298. (0.00022) RY*( 3) H 15 s( 1.83%)p53.59( 98.17%) 0.0013 0.0185 0.1341 0.0899 0.1952 0.9672 299. (0.00004) RY*( 4) H 15 s( 6.11%)p15.38( 93.89%) 300. (0.00004) RY*( 5) H 15 s( 0.68%)p99.99( 99.32%) 301. (0.00279) RY*( 1) O 16 s( 2.28%)p41.22( 94.16%)d 1.56( 3.56%) 0.0000 0.0034 0.1426 0.0499 0.0014 0.0027 -0.6889 -0.0370 0.0193 0.0050 -0.1742 0.1577 -0.0332 0.0133 -0.6373 0.0497 -0.0052 0.0614 0.0747 0.1128 0.0651 -0.0123 -0.0045 0.0052 0.0205 0.0776 0.0517 302. (0.00258) RY*( 2) O 16 s( 1.56%)p61.97( 96.91%)d 0.98( 1.53%) 0.0000 0.0031 0.1248 -0.0076 0.0007 0.0092 -0.3169 0.4372 -0.0184 0.0006 -0.5742 0.2100 -0.0311 -0.0054 0.5478 -0.0474 0.0004 0.0514 0.0222 -0.0322 -0.0011 -0.0237 0.0689 -0.0611 0.0114 -0.0078 -0.0433 303. (0.00107) RY*( 3) O 16 s( 57.21%)p 0.63( 35.99%)d 0.12( 6.80%) 0.0000 0.0115 0.7562 -0.0085 -0.0019 0.0265 0.1637 0.3136 -0.0247 -0.0100 0.0683 -0.4073 0.0031 0.0179 -0.1168 0.2169 -0.0427 0.1557 -0.0133 -0.0345 -0.0438 -0.0636 0.0558 -0.1476 -0.0565 0.0442 0.0797 304. (0.00087) RY*( 4) O 16 s( 5.36%)p15.66( 84.00%)d 1.98( 10.64%) 0.0000 -0.0150 0.2012 0.1130 -0.0140 0.0156 0.2386 0.1081 -0.0266 -0.0100 -0.2032 0.0314 -0.0010 0.0072 -0.2686 -0.8096 0.0190 -0.2211 -0.0090 -0.1313 -0.0720 0.0651 0.0766 0.1514 0.0224 -0.0182 -0.0334 305. (0.00042) RY*( 5) O 16 s( 0.58%)p99.99( 85.88%)d23.44( 13.54%) -0.0000 -0.0075 -0.0351 0.0659 -0.0120 -0.0012 -0.1630 -0.4369 -0.0276 -0.0041 -0.4143 -0.6705 0.0331 -0.0016 0.1071 -0.0385 -0.0730 -0.1403 -0.0262 0.0749 0.0520 0.2012 -0.0429 -0.0573 -0.1449 -0.1956 -0.0430 306. (0.00026) RY*( 6) O 16 s( 10.02%)p 7.36( 73.75%)d 1.62( 16.24%) -0.0000 -0.0109 0.3124 -0.0462 -0.0187 -0.0218 -0.4607 -0.1679 -0.1309 0.0265 0.5380 0.0213 0.0360 0.0165 0.3519 -0.2348 -0.0908 -0.2763 0.0184 -0.0816 0.0293 -0.1421 0.0364 0.1140 -0.0653 -0.1977 0.0176 307. (0.00018) RY*( 7) O 16 s( 14.06%)p 4.79( 67.38%)d 1.32( 18.57%) 0.0000 0.0080 0.3726 -0.0405 0.0074 0.0184 0.2207 -0.5653 0.0611 -0.0068 -0.2518 0.4655 -0.0479 0.0202 0.0206 0.1251 0.0502 0.0558 -0.0166 -0.2659 0.1492 -0.1095 -0.0045 -0.1610 -0.1503 -0.1693 0.0113 308. (0.00011) RY*( 8) O 16 s( 2.48%)p 5.14( 12.73%)d34.25( 84.79%) -0.0000 0.0062 0.1399 -0.0717 -0.0031 -0.0263 0.0472 -0.1670 -0.0092 0.0107 -0.0126 0.0375 0.0989 -0.0092 0.1066 -0.2026 0.1802 0.2593 -0.2055 0.6851 0.0189 -0.2827 -0.0693 0.1007 -0.2038 0.2452 -0.2687 309. (0.00008) RY*( 9) O 16 s( 71.03%)p 0.08( 6.02%)d 0.32( 22.95%) 310. (0.00006) RY*(10) O 16 s( 11.37%)p 1.08( 12.26%)d 6.72( 76.37%) 311. (0.00004) RY*(11) O 16 s( 6.38%)p 1.78( 11.33%)d12.90( 82.29%) 312. (0.00003) RY*(12) O 16 s( 7.91%)p 2.55( 20.20%)d 9.08( 71.89%) 313. (0.00001) RY*(13) O 16 s( 0.10%)p99.99( 98.32%)d15.89( 1.58%) 314. (0.00001) RY*(14) O 16 s( 3.42%)p 1.68( 5.75%)d26.52( 90.83%) 315. (0.00000) RY*(15) O 16 s( 99.76%)p 0.00( 0.08%)d 0.00( 0.16%) 316. (0.00000) RY*(16) O 16 s( 0.93%)p 2.69( 2.49%)d99.99( 96.58%) 317. (0.00001) RY*(17) O 16 s( 0.49%)p99.99( 92.69%)d13.99( 6.82%) 318. (0.00000) RY*(18) O 16 s( 0.02%)p99.99( 4.54%)d99.99( 95.44%) 319. (0.00001) RY*(19) O 16 s( 0.34%)p34.09( 11.64%)d99.99( 88.02%) 320. (0.00001) RY*(20) O 16 s( 3.96%)p19.59( 77.60%)d 4.65( 18.43%) 321. (0.00000) RY*(21) O 16 s( 0.64%)p 4.80( 3.08%)d99.99( 96.28%) 322. (0.00000) RY*(22) O 16 s( 0.09%)p42.26( 3.87%)d99.99( 96.04%) 323. (0.00394) RY*( 1) C 17 s( 5.44%)p13.26( 72.10%)d 4.13( 22.46%) -0.0000 -0.0138 0.2084 0.1011 0.0227 0.0385 0.8079 -0.0754 -0.0353 -0.0123 -0.1202 -0.1649 0.0432 0.0323 0.1155 0.0044 -0.0426 -0.3660 0.1682 -0.0790 -0.0430 0.0407 -0.0728 -0.2088 0.0484 -0.0242 -0.0279 324. (0.00239) RY*( 2) C 17 s( 2.15%)p36.80( 78.96%)d 8.80( 18.89%) -0.0000 -0.0199 0.1444 0.0101 0.0103 0.0314 -0.0726 0.0393 -0.0918 -0.0133 -0.1958 0.2010 0.0021 0.0146 0.8164 -0.1660 -0.0130 0.0695 0.0215 -0.1134 0.1042 0.1221 -0.0431 0.2557 -0.0284 -0.2664 0.0770 325. (0.00191) RY*( 3) C 17 s( 0.33%)p99.99( 47.11%)d99.99( 52.56%) 0.0000 0.0058 0.0552 -0.0135 0.0047 -0.0184 0.2941 0.3362 0.0328 -0.0204 0.0698 0.3172 0.0766 0.0170 -0.3744 -0.1330 -0.0143 0.0760 -0.0141 -0.1898 -0.1297 0.2825 -0.0365 0.6026 0.0277 -0.0960 0.1121 326. (0.00106) RY*( 4) C 17 s( 0.19%)p99.99( 76.92%)d99.99( 22.89%) 0.0000 0.0056 -0.0147 0.0404 0.0004 -0.0062 -0.1243 -0.0051 0.0471 0.0214 -0.8205 -0.0571 -0.1092 -0.0024 -0.2449 -0.0509 0.0014 0.0516 -0.0651 -0.2456 -0.0956 0.1835 0.0381 -0.1300 -0.1793 -0.1630 -0.2046 327. (0.00041) RY*( 5) C 17 s( 2.28%)p15.73( 35.93%)d27.05( 61.78%) 0.0000 -0.0010 0.1427 -0.0265 0.0422 -0.0175 0.3016 -0.3660 0.1248 0.0105 -0.0267 0.2064 0.0238 -0.0053 0.0515 -0.1747 0.2034 0.6252 -0.1360 0.0704 -0.1204 0.0197 0.1957 -0.1122 -0.1852 0.3135 0.0717 328. (0.00033) RY*( 6) C 17 s( 65.49%)p 0.26( 17.31%)d 0.26( 17.20%) -0.0000 0.0041 0.7935 0.1571 -0.0227 0.0144 -0.1798 -0.1382 -0.1236 -0.0118 0.0004 0.2008 -0.0094 0.0002 -0.2425 0.0589 -0.0577 -0.0172 -0.0625 -0.0900 0.2199 -0.2276 -0.0591 -0.0717 0.1076 -0.1359 0.1443 329. (0.00022) RY*( 7) C 17 s( 3.74%)p 3.39( 12.66%)d22.38( 83.61%) -0.0000 0.0032 0.1677 0.0933 -0.0234 0.0167 -0.0372 0.1161 -0.0625 -0.0144 -0.3130 -0.0503 0.0399 -0.0161 -0.0250 0.0622 0.0221 0.0340 0.2696 0.7781 0.0509 0.2385 -0.0147 0.1630 0.1716 0.1994 0.0359 330. (0.00017) RY*( 8) C 17 s( 14.01%)p 4.72( 66.11%)d 1.42( 19.88%) 0.0000 0.0009 0.0557 0.3511 -0.1173 -0.0036 0.0477 0.2561 -0.2974 0.0072 0.1229 -0.2499 -0.2717 0.0025 0.0236 -0.2964 -0.5147 0.2611 -0.1387 0.0921 -0.2579 -0.0816 0.1187 -0.0667 -0.0498 -0.0537 -0.0765 331. (0.00008) RY*( 9) C 17 s( 1.26%)p14.67( 18.50%)d63.62( 80.24%) 332. (0.00005) RY*(10) C 17 s( 3.90%)p 3.93( 15.31%)d20.72( 80.79%) 333. (0.00004) RY*(11) C 17 s( 22.45%)p 0.86( 19.25%)d 2.60( 58.30%) 334. (0.00001) RY*(12) C 17 s( 2.90%)p 6.89( 19.96%)d26.65( 77.15%) 335. (0.00001) RY*(13) C 17 s( 8.33%)p10.68( 88.99%)d 0.32( 2.68%) 336. (0.00001) RY*(14) C 17 s( 17.47%)p 3.72( 64.92%)d 1.01( 17.62%) 337. (0.00001) RY*(15) C 17 s( 38.58%)p 1.16( 44.88%)d 0.43( 16.53%) 338. (0.00001) RY*(16) C 17 s( 3.63%)p 5.73( 20.84%)d20.78( 75.53%) 339. (0.00001) RY*(17) C 17 s( 3.11%)p 7.38( 22.93%)d23.81( 73.97%) 340. (0.00000) RY*(18) C 17 s( 1.10%)p 5.29( 5.81%)d84.78( 93.09%) 341. (0.00001) RY*(19) C 17 s( 2.59%)p33.77( 87.58%)d 3.79( 9.83%) 342. (0.00001) RY*(20) C 17 s( 3.12%)p 2.15( 6.71%)d28.89( 90.17%) 343. (0.00000) RY*(21) C 17 s( 94.94%)p 0.02( 1.61%)d 0.04( 3.45%) 344. (0.00000) RY*(22) C 17 s( 2.96%)p25.75( 76.18%)d 7.05( 20.86%) 345. (0.00267) RY*( 1) C 18 s( 7.59%)p 9.93( 75.36%)d 2.25( 17.05%) -0.0000 0.0136 0.2749 -0.0087 0.0061 0.0017 0.2122 0.0079 -0.0222 0.0322 -0.5617 -0.2649 -0.0980 -0.0191 0.5572 0.0275 0.0145 -0.3244 -0.1551 0.1908 0.0485 -0.0292 -0.0264 -0.0064 -0.0239 -0.0158 -0.0019 346. (0.00216) RY*( 2) C 18 s( 23.85%)p 2.70( 64.38%)d 0.49( 11.77%) 0.0000 -0.0076 0.4876 0.0247 -0.0068 0.0225 -0.2170 -0.0444 -0.0036 0.0033 -0.3607 -0.1258 -0.0162 0.0018 -0.6603 0.1090 0.0090 -0.1261 -0.1240 -0.0580 -0.0876 0.1759 0.0625 -0.1107 -0.0793 0.0356 0.1441 347. (0.00161) RY*( 3) C 18 s( 0.29%)p99.99( 71.20%)d99.75( 28.52%) 0.0000 -0.0088 0.0143 -0.0258 0.0438 0.0151 0.3449 -0.2438 -0.1614 -0.0040 0.4655 -0.4429 0.0504 -0.0039 -0.1046 0.2725 0.0815 -0.2863 0.1056 0.2311 -0.0092 0.1685 -0.0243 -0.2448 0.0333 -0.1958 0.1010 348. (0.00092) RY*( 4) C 18 s( 3.37%)p24.60( 82.98%)d 4.05( 13.65%) 0.0000 0.0009 0.1832 -0.0045 0.0123 0.0352 0.7980 0.0751 -0.0928 -0.0125 -0.0418 0.2705 -0.0031 -0.0210 -0.2148 -0.2349 -0.0246 0.0009 0.0726 -0.2037 0.0600 0.0880 -0.1164 0.2388 -0.0591 0.0616 0.0219 349. (0.00047) RY*( 5) C 18 s( 8.34%)p 7.58( 63.21%)d 3.41( 28.44%) 0.0000 -0.0044 -0.0162 0.2876 0.0215 0.0151 -0.0828 0.3727 -0.1514 -0.0040 0.1712 -0.3616 0.2574 -0.0045 0.0472 -0.2991 0.3811 -0.0803 -0.2253 -0.1678 -0.2048 0.0476 0.0758 0.2753 -0.2588 -0.0190 0.0774 350. (0.00038) RY*( 6) C 18 s( 38.90%)p 0.81( 31.51%)d 0.76( 29.59%) 0.0000 -0.0088 0.6183 0.0810 0.0060 0.0072 -0.0747 -0.0784 0.0340 0.0113 0.4162 0.0668 -0.1203 0.0298 0.2511 -0.0103 -0.2141 0.2351 -0.0275 0.2023 -0.1875 0.1127 0.0661 0.1087 -0.1788 0.3071 -0.0930 351. (0.00020) RY*( 7) C 18 s( 6.28%)p 4.08( 25.66%)d10.83( 68.05%) -0.0000 0.0078 0.1910 0.1596 -0.0292 0.0029 -0.0565 -0.1673 0.1128 -0.0116 0.0271 -0.0593 0.1245 -0.0058 0.0992 -0.4014 -0.1478 -0.1110 0.1525 -0.3674 0.0093 0.1967 0.2018 -0.2571 0.2121 -0.3546 -0.4401 352. (0.00016) RY*( 8) C 18 s( 6.55%)p 4.69( 30.75%)d 9.57( 62.70%) -0.0000 -0.0060 0.0443 0.2432 -0.0661 -0.0076 0.2234 0.1293 0.2444 -0.0030 -0.1273 0.0311 0.2884 -0.0089 -0.1631 0.1979 0.1216 0.2165 0.0897 0.4193 -0.1122 -0.3324 0.3454 0.0001 -0.0632 -0.1824 -0.3415 353. (0.00011) RY*( 9) C 18 s( 2.52%)p10.20( 25.72%)d28.44( 71.75%) 0.0000 0.0007 -0.0747 0.1249 0.0637 0.0056 0.0145 -0.3722 -0.0703 -0.0082 -0.0358 0.0716 -0.0879 -0.0162 0.0032 -0.0831 -0.3035 -0.0912 -0.0687 -0.0413 -0.5635 -0.3195 0.1006 0.2475 0.0034 -0.3302 0.3206 354. (0.00008) RY*(10) C 18 s( 2.08%)p13.80( 28.64%)d33.39( 69.29%) 355. (0.00004) RY*(11) C 18 s( 7.94%)p 4.02( 31.94%)d 7.57( 60.12%) 356. (0.00004) RY*(12) C 18 s( 0.51%)p85.81( 43.62%)d99.99( 55.88%) 357. (0.00001) RY*(13) C 18 s( 21.99%)p 0.89( 19.48%)d 2.66( 58.53%) 358. (0.00001) RY*(14) C 18 s( 1.51%)p29.31( 44.20%)d36.01( 54.30%) 359. (0.00000) RY*(15) C 18 s( 2.84%)p28.96( 82.14%)d 5.30( 15.02%) 360. (0.00001) RY*(16) C 18 s( 2.84%)p22.29( 63.27%)d11.94( 33.90%) 361. (0.00000) RY*(17) C 18 s( 4.83%)p 6.97( 33.66%)d12.73( 61.51%) 362. (0.00001) RY*(18) C 18 s( 5.33%)p 2.52( 13.45%)d15.25( 81.22%) 363. (0.00001) RY*(19) C 18 s( 0.47%)p96.08( 44.74%)d99.99( 54.80%) 364. (0.00000) RY*(20) C 18 s( 0.69%)p 9.79( 6.79%)d99.99( 92.51%) 365. (0.00001) RY*(21) C 18 s( 63.09%)p 0.16( 9.89%)d 0.43( 27.01%) 366. (0.00000) RY*(22) C 18 s( 88.21%)p 0.09( 7.89%)d 0.04( 3.90%) 367. (0.00830) RY*( 1) N 19 s( 35.83%)p 1.74( 62.36%)d 0.05( 1.81%) 0.0000 0.0190 0.5920 -0.0864 0.0003 0.0317 -0.3731 0.0154 -0.0055 0.0434 -0.6328 -0.0080 -0.0208 -0.0056 0.1573 -0.2354 0.0105 0.0674 0.0516 0.0162 -0.0093 -0.0245 -0.0392 -0.0460 -0.0018 -0.0779 -0.0160 368. (0.00202) RY*( 2) N 19 s( 3.65%)p24.96( 91.12%)d 1.43( 5.23%) -0.0000 -0.0026 0.1021 0.1615 0.0018 -0.0015 0.6231 -0.3346 -0.0241 -0.0036 -0.3928 0.4261 0.0290 -0.0096 -0.2667 0.0473 -0.0167 0.0172 -0.0572 -0.0413 -0.0872 0.0749 -0.0319 0.1408 0.0208 -0.1030 -0.0437 369. (0.00178) RY*( 3) N 19 s( 1.56%)p55.38( 86.48%)d 7.66( 11.95%) -0.0000 -0.0071 0.1247 0.0035 -0.0012 0.0197 0.1927 0.6240 -0.0287 -0.0039 -0.1939 -0.2596 0.0047 0.0031 -0.5028 0.2799 0.0319 0.0379 -0.0071 0.1670 0.1910 -0.1880 -0.0953 -0.0069 0.0849 0.0379 0.0239 370. (0.00102) RY*( 4) N 19 s( 12.29%)p 6.09( 74.86%)d 1.05( 12.84%) 0.0000 -0.0038 0.3243 -0.1328 -0.0112 0.0001 0.2602 -0.0179 0.0075 0.0091 0.3738 -0.2125 -0.0705 0.0026 -0.2117 -0.6654 0.0550 -0.1391 -0.0495 0.1007 -0.1059 -0.1440 0.0137 0.1274 0.1014 -0.1890 -0.0465 371. (0.00086) RY*( 5) N 19 s( 51.49%)p 0.78( 39.95%)d 0.17( 8.57%) 0.0000 0.0052 0.4860 0.5275 -0.0196 0.0173 0.2106 0.1185 -0.0309 0.0260 0.2420 -0.0870 -0.0799 0.0065 0.4420 0.2620 -0.0504 -0.1163 -0.0323 0.0210 0.0549 0.0040 0.0347 0.1717 -0.0896 0.0937 -0.1420 372. (0.00056) RY*( 6) N 19 s( 9.88%)p 7.67( 75.76%)d 1.45( 14.36%) -0.0000 -0.0083 0.2754 0.1509 -0.0092 -0.0086 -0.3919 -0.4445 0.0004 0.0188 0.2151 -0.0909 -0.0068 -0.0123 -0.4634 0.3672 0.0417 -0.1231 -0.0062 0.1137 -0.1374 0.0035 -0.1334 0.0742 -0.0017 -0.1500 0.2253 373. (0.00037) RY*( 7) N 19 s( 13.14%)p 4.39( 57.73%)d 2.22( 29.14%) -0.0000 -0.0087 0.0236 0.3615 -0.0078 -0.0021 -0.1709 0.3871 -0.0192 -0.0060 0.1492 0.5393 0.0073 -0.0172 -0.1152 -0.2664 -0.0046 -0.0539 0.1924 0.0859 -0.0628 0.2886 -0.0829 -0.1041 0.1170 0.0153 0.3539 374. (0.00024) RY*( 8) N 19 s( 4.58%)p 3.04( 13.93%)d17.79( 81.49%) -0.0000 -0.0069 0.0602 0.2050 -0.0112 -0.0053 -0.0792 0.0420 0.0257 -0.0031 0.0244 -0.1346 -0.0050 -0.0223 -0.2942 -0.1489 -0.0504 0.1638 -0.4536 -0.2559 -0.1230 0.3920 -0.0020 -0.3206 -0.3025 0.2216 -0.3236 375. (0.00019) RY*( 9) N 19 s( 22.21%)p 0.75( 16.76%)d 2.75( 61.02%) 0.0000 -0.0061 -0.3027 0.3588 0.0414 -0.0258 -0.2777 0.0521 -0.0642 0.0085 -0.1241 -0.0015 0.1666 0.0022 -0.0772 -0.1760 0.0532 -0.1562 -0.0904 -0.0225 0.2563 -0.0634 -0.1606 0.4603 -0.0253 -0.3335 -0.3974 376. (0.00014) RY*(10) N 19 s( 28.67%)p 1.27( 36.32%)d 1.22( 35.01%) -0.0000 -0.0050 -0.2775 0.4579 0.0041 0.0209 0.0916 -0.1497 0.0827 -0.0103 -0.2923 -0.4463 0.0261 -0.0039 0.0634 -0.1860 0.0332 -0.1718 0.1345 0.2580 -0.3171 -0.0755 -0.0880 -0.2010 0.1230 0.2011 0.1611 377. (0.00012) RY*(11) N 19 s( 0.93%)p18.91( 17.57%)d87.73( 81.50%) -0.0000 -0.0018 0.0330 0.0869 -0.0256 -0.0034 0.0744 -0.1506 0.0173 -0.0020 -0.0050 -0.2483 -0.0324 -0.0285 -0.0672 -0.0098 0.2811 0.1477 0.3699 0.0031 0.4417 0.5014 0.3513 -0.1096 0.2055 -0.1705 -0.0562 378. (0.00009) RY*(12) N 19 s( 1.19%)p 7.42( 8.81%)d75.76( 90.00%) 379. (0.00009) RY*(13) N 19 s( 0.48%)p51.43( 24.82%)d99.99( 74.70%) 380. (0.00005) RY*(14) N 19 s( 0.16%)p99.99( 38.11%)d99.99( 61.73%) 381. (0.00003) RY*(15) N 19 s( 6.07%)p 3.42( 20.77%)d12.06( 73.17%) 382. (0.00002) RY*(16) N 19 s( 0.38%)p68.33( 26.08%)d99.99( 73.54%) 383. (0.00000) RY*(17) N 19 s( 1.86%)p39.71( 73.72%)d13.16( 24.43%) 384. (0.00001) RY*(18) N 19 s( 4.17%)p 1.21( 5.07%)d21.77( 90.76%) 385. (0.00001) RY*(19) N 19 s( 0.36%)p99.99( 70.25%)d81.90( 29.39%) 386. (0.00001) RY*(20) N 19 s( 0.09%)p38.05( 3.26%)d99.99( 96.66%) 387. (0.00001) RY*(21) N 19 s( 1.71%)p33.23( 56.83%)d24.24( 41.46%) 388. (0.00000) RY*(22) N 19 s( 99.16%)p 0.00( 0.26%)d 0.01( 0.59%) 389. (0.00224) RY*( 1) C 20 s( 12.38%)p 4.85( 60.06%)d 2.23( 27.56%) 0.0000 0.0010 0.3509 -0.0165 0.0186 0.0157 -0.3108 -0.2477 -0.0336 0.0285 -0.0004 -0.3316 -0.0080 0.0073 0.5468 0.1703 -0.0489 -0.1899 -0.1185 -0.2437 0.0454 -0.0321 0.0336 0.1987 0.0701 0.3407 0.0380 390. (0.00201) RY*( 2) C 20 s( 0.04%)p99.99( 92.15%)d99.99( 7.81%) 0.0000 -0.0029 0.0116 0.0139 -0.0077 0.0208 -0.7510 0.0561 -0.0404 -0.0102 0.4569 0.0109 0.0220 0.0127 -0.3753 -0.0433 0.0067 -0.0837 -0.0534 -0.1628 -0.0782 0.0622 0.0159 -0.0245 -0.0278 -0.1634 -0.0582 391. (0.00116) RY*( 3) C 20 s( 0.43%)p99.99( 92.15%)d17.11( 7.42%) 0.0000 -0.0124 -0.0437 -0.0140 0.0456 -0.0028 0.4630 -0.1207 0.0125 0.0211 0.7678 -0.2343 -0.1135 0.0292 -0.0532 -0.0385 -0.1721 -0.0121 0.0246 -0.0928 0.1182 0.0196 -0.0128 0.0225 -0.0411 0.1603 -0.1496 392. (0.00051) RY*( 4) C 20 s( 22.21%)p 1.85( 41.04%)d 1.66( 36.75%) 0.0000 -0.0034 0.4506 0.1376 -0.0091 0.0057 0.0880 0.0742 -0.0762 0.0176 0.2648 0.2911 0.0436 0.0247 0.4317 -0.2129 0.0447 -0.0605 0.1343 0.0688 -0.1033 0.2036 -0.0447 -0.0887 -0.0459 -0.4888 0.1951 393. (0.00020) RY*( 5) C 20 s( 2.88%)p10.69( 30.80%)d23.02( 66.32%) -0.0000 0.0008 0.1664 -0.0334 0.0018 0.0057 0.1617 -0.3419 -0.0246 -0.0165 -0.2066 -0.1053 -0.0466 -0.0097 -0.3162 -0.0828 0.0337 -0.3394 0.1957 -0.4904 0.2790 -0.0957 -0.0130 -0.1470 0.2205 -0.3146 0.1132 394. (0.00018) RY*( 6) C 20 s( 4.41%)p 8.08( 35.67%)d13.57( 59.91%) 0.0000 0.0023 -0.1178 0.1736 0.0105 0.0083 0.0355 0.5128 -0.0616 -0.0155 -0.0535 -0.1039 -0.0505 0.0078 0.1616 0.1840 0.1106 0.2405 -0.0692 -0.4988 0.3827 0.1031 0.0295 0.1286 -0.2062 -0.2149 -0.1564 395. (0.00010) RY*( 7) C 20 s( 16.89%)p 1.77( 29.82%)d 3.16( 53.29%) -0.0000 0.0013 0.3922 0.0941 -0.0785 -0.0015 0.0313 0.1285 -0.2436 -0.0086 -0.0724 -0.0676 -0.0626 -0.0213 -0.1728 -0.4064 0.1099 -0.0074 0.0696 0.1150 0.0301 -0.4862 0.1657 0.3130 -0.2689 0.0723 -0.2730 396. (0.00008) RY*( 8) C 20 s( 13.41%)p 2.23( 29.86%)d 4.23( 56.73%) 397. (0.00005) RY*( 9) C 20 s( 15.88%)p 2.59( 41.08%)d 2.71( 43.04%) 398. (0.00004) RY*(10) C 20 s( 8.19%)p 4.86( 39.79%)d 6.35( 52.02%) 399. (0.00001) RY*(11) C 20 s( 4.16%)p 2.00( 8.32%)d21.06( 87.53%) 400. (0.00001) RY*(12) C 20 s( 3.94%)p23.03( 90.66%)d 1.37( 5.40%) 401. (0.00001) RY*(13) C 20 s( 13.72%)p 1.46( 19.97%)d 4.83( 66.30%) 402. (0.00001) RY*(14) C 20 s( 3.97%)p19.32( 76.74%)d 4.86( 19.29%) 403. (0.00000) RY*(15) C 20 s( 95.83%)p 0.02( 1.74%)d 0.03( 2.43%) 404. (0.00001) RY*(16) C 20 s( 1.25%)p 7.85( 9.82%)d71.09( 88.93%) 405. (0.00001) RY*(17) C 20 s( 49.70%)p 0.81( 40.18%)d 0.20( 10.12%) 406. (0.00000) RY*(18) C 20 s( 1.74%)p 1.27( 2.21%)d55.13( 96.04%) 407. (0.00001) RY*(19) C 20 s( 1.23%)p77.99( 96.18%)d 2.09( 2.58%) 408. (0.00000) RY*(20) C 20 s( 0.60%)p21.06( 12.59%)d99.99( 86.81%) 409. (0.00001) RY*(21) C 20 s( 24.00%)p 1.16( 27.77%)d 2.01( 48.23%) 410. (0.00001) RY*(22) C 20 s( 3.11%)p 7.04( 21.89%)d24.12( 75.00%) 411. (0.00063) RY*( 1) H 21 s( 94.83%)p 0.05( 5.17%) 0.0013 0.9738 -0.0031 -0.1112 -0.1846 -0.0727 412. (0.00024) RY*( 2) H 21 s( 81.82%)p 0.22( 18.18%) -0.0012 0.0009 0.9046 0.1318 -0.2232 0.3384 413. (0.00010) RY*( 3) H 21 s( 16.57%)p 5.03( 83.43%) -0.0010 0.0662 0.4017 0.0274 0.5978 -0.6900 414. (0.00007) RY*( 4) H 21 s( 3.05%)p31.79( 96.95%) 415. (0.00003) RY*( 5) H 21 s( 3.75%)p25.64( 96.25%) 416. (0.00060) RY*( 1) H 22 s( 95.88%)p 0.04( 4.12%) 0.0009 0.9791 -0.0106 0.0010 -0.1878 -0.0769 417. (0.00020) RY*( 2) H 22 s( 86.26%)p 0.16( 13.74%) -0.0013 0.0337 0.9281 -0.3494 0.0849 0.0904 418. (0.00011) RY*( 3) H 22 s( 10.00%)p 9.00( 90.00%) -0.0023 0.0301 0.3148 0.8126 0.3015 -0.3857 419. (0.00006) RY*( 4) H 22 s( 1.78%)p55.19( 98.22%) 420. (0.00004) RY*( 5) H 22 s( 6.11%)p15.36( 93.89%) 421. (0.00230) RY*( 1) H 23 s( 99.95%)p 0.00( 0.05%) -0.0065 0.9997 0.0002 -0.0128 -0.0003 0.0182 422. (0.00023) RY*( 2) H 23 s( 95.23%)p 0.05( 4.77%) -0.0005 0.0041 0.9758 0.0426 -0.0628 -0.2049 423. (0.00012) RY*( 3) H 23 s( 4.55%)p20.99( 95.45%) 0.0053 -0.0161 0.2126 -0.0274 0.4416 0.8711 424. (0.00010) RY*( 4) H 23 s( 0.01%)p99.99( 99.99%) 0.0006 -0.0057 0.0107 -0.8393 0.4724 -0.2686 425. (0.00004) RY*( 5) H 23 s( 0.29%)p99.99( 99.71%) 426. (0.00097) RY*( 1) H 24 s( 98.54%)p 0.01( 1.46%) 0.0013 0.9926 0.0045 -0.1203 -0.0128 0.0008 427. (0.00034) RY*( 2) H 24 s( 82.24%)p 0.22( 17.76%) -0.0044 -0.0177 0.9067 -0.1004 -0.1322 -0.3873 428. (0.00010) RY*( 3) H 24 s( 13.11%)p 6.63( 86.89%) 0.0004 0.0290 0.3609 0.1784 0.7333 0.5471 429. (0.00006) RY*( 4) H 24 s( 1.37%)p71.90( 98.63%) 430. (0.00005) RY*( 5) H 24 s( 4.77%)p19.95( 95.23%) 431. (0.00216) RY*( 1) H 25 s( 99.79%)p 0.00( 0.21%) -0.0070 0.9989 0.0021 -0.0296 -0.0105 -0.0338 432. (0.00027) RY*( 2) H 25 s( 64.96%)p 0.54( 35.04%) -0.0028 -0.0276 0.8055 -0.2220 -0.1128 -0.5370 433. (0.00012) RY*( 3) H 25 s( 0.07%)p99.99( 99.93%) -0.0049 -0.0109 0.0242 -0.8611 0.4036 0.3081 434. (0.00007) RY*( 4) H 25 s( 33.39%)p 1.99( 66.61%) 435. (0.00005) RY*( 5) H 25 s( 1.82%)p53.93( 98.18%) 436. (0.00130) RY*( 1) H 26 s( 98.88%)p 0.01( 1.12%) -0.0040 0.9944 0.0065 0.0377 0.0233 0.0959 437. (0.00038) RY*( 2) H 26 s( 90.31%)p 0.11( 9.69%) -0.0024 -0.0372 0.9496 0.0759 0.1664 0.2519 438. (0.00010) RY*( 3) H 26 s( 7.77%)p11.87( 92.23%) 0.0010 0.0872 0.2647 0.1312 -0.1226 -0.9434 439. (0.00005) RY*( 4) H 26 s( 1.74%)p56.44( 98.26%) 440. (0.00005) RY*( 5) H 26 s( 1.34%)p73.82( 98.66%) 441. (0.00118) RY*( 1) H 27 s( 99.39%)p 0.01( 0.61%) 0.0029 0.9969 -0.0023 -0.0592 -0.0046 -0.0511 442. (0.00030) RY*( 2) H 27 s( 79.79%)p 0.25( 20.21%) -0.0057 0.0202 0.8930 -0.0488 0.2162 0.3911 443. (0.00009) RY*( 3) H 27 s( 9.03%)p10.08( 90.97%) 444. (0.00005) RY*( 4) H 27 s( 0.75%)p99.99( 99.25%) 445. (0.00003) RY*( 5) H 27 s( 11.09%)p 8.02( 88.91%) 446. (0.00261) RY*( 1) H 28 s( 99.83%)p 0.00( 0.17%) -0.0084 0.9991 0.0014 -0.0307 -0.0210 0.0188 447. (0.00022) RY*( 2) H 28 s( 86.83%)p 0.15( 13.17%) -0.0019 -0.0007 0.9318 0.2394 -0.0888 0.2579 448. (0.00012) RY*( 3) H 28 s( 5.51%)p17.15( 94.49%) -0.0060 -0.0324 0.2324 -0.9683 -0.0797 0.0315 449. (0.00006) RY*( 4) H 28 s( 1.09%)p90.54( 98.91%) 450. (0.00007) RY*( 5) H 28 s( 6.77%)p13.76( 93.23%) 451. (0.03574) BD*( 1) C 1 - C 2 ( 50.35%) 0.7096* C 1 s( 31.49%)p 2.17( 68.42%)d 0.00( 0.09%) 0.0000 0.5610 0.0156 0.0010 0.0009 -0.8258 -0.0158 -0.0009 0.0007 -0.0031 0.0021 -0.0031 -0.0023 0.0433 0.0118 0.0030 0.0004 0.0005 -0.0014 -0.0043 -0.0013 -0.0036 -0.0036 0.0249 0.0010 -0.0149 -0.0005 ( 49.65%) -0.7046* C 2 s( 30.94%)p 2.23( 69.00%)d 0.00( 0.06%) 0.0001 0.5562 -0.0064 0.0000 -0.0007 0.8294 0.0153 0.0027 -0.0022 -0.0232 -0.0044 -0.0014 0.0016 -0.0361 0.0068 0.0014 0.0002 -0.0068 -0.0001 -0.0003 -0.0010 -0.0043 0.0030 0.0118 0.0122 -0.0140 -0.0019 452. (0.04442) BD*( 1) C 1 - O 16 ( 67.52%) 0.8217* C 1 s( 20.04%)p 3.98( 79.80%)d 0.01( 0.16%) -0.0001 0.4468 0.0268 0.0004 -0.0007 0.2722 0.0044 0.0007 -0.0000 -0.5457 -0.0039 -0.0013 0.0022 -0.6512 0.0434 -0.0021 -0.0033 -0.0151 -0.0016 -0.0171 0.0027 0.0273 -0.0120 -0.0077 0.0060 0.0024 -0.0101 ( 32.48%) -0.5699* O 16 s( 29.37%)p 2.40( 70.42%)d 0.01( 0.21%) 0.0000 0.5419 -0.0088 0.0007 -0.0001 -0.2646 0.0158 0.0049 -0.0013 0.5335 -0.0130 -0.0029 -0.0005 0.5907 0.0019 -0.0067 -0.0032 -0.0073 0.0006 -0.0058 -0.0016 0.0358 0.0015 -0.0075 -0.0017 0.0263 0.0002 453. (0.04218) BD*( 1) C 1 - N 19 ( 61.29%) 0.7829* C 1 s( 23.97%)p 3.17( 75.90%)d 0.01( 0.13%) 0.0002 0.4895 0.0027 -0.0010 -0.0004 0.3713 0.0071 0.0027 -0.0005 -0.2908 0.0044 0.0000 0.0019 0.7320 -0.0268 0.0041 0.0026 -0.0074 0.0005 0.0218 -0.0016 -0.0188 0.0049 0.0050 0.0051 0.0181 -0.0034 ( 38.71%) -0.6222* N 19 s( 27.57%)p 2.62( 72.25%)d 0.01( 0.18%) -0.0000 0.5249 -0.0099 -0.0073 -0.0003 -0.4233 0.0131 0.0101 -0.0001 0.3068 0.0017 -0.0003 -0.0006 -0.6699 0.0008 0.0029 0.0022 -0.0195 0.0023 0.0112 0.0032 -0.0246 -0.0031 -0.0050 -0.0008 0.0262 -0.0007 454. (0.05242) BD*( 1) C 1 - H 28 ( 41.26%) 0.6423* C 1 s( 24.59%)p 3.06( 75.30%)d 0.00( 0.11%) 0.0003 -0.4952 0.0268 0.0003 0.0003 -0.3234 -0.0015 0.0030 -0.0010 -0.7838 -0.0216 0.0012 -0.0000 0.1831 -0.0097 -0.0018 0.0002 -0.0162 0.0000 0.0001 -0.0033 0.0109 -0.0000 0.0190 -0.0019 0.0177 0.0037 ( 58.74%) -0.7664* H 28 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0078 -0.0005 0.0048 0.0158 -0.0047 455. (0.02352) BD*( 1) C 2 - C 3 ( 49.92%) 0.7065* C 2 s( 33.39%)p 1.99( 66.52%)d 0.00( 0.08%) -0.0001 -0.5779 -0.0029 -0.0000 -0.0006 0.3974 0.0089 0.0015 0.0002 0.6811 -0.0137 0.0028 0.0015 -0.2077 0.0028 -0.0021 0.0000 -0.0103 -0.0127 0.0048 0.0029 0.0098 0.0035 -0.0010 0.0090 0.0181 0.0003 ( 50.08%) -0.7077* C 3 s( 35.72%)p 1.80( 64.18%)d 0.00( 0.10%) 0.0001 -0.5976 -0.0076 -0.0008 0.0007 -0.4226 0.0213 0.0017 0.0016 -0.6513 -0.0110 0.0071 -0.0024 0.1959 0.0015 -0.0010 0.0006 -0.0085 -0.0091 0.0037 0.0021 0.0145 0.0009 0.0115 0.0044 0.0216 -0.0022 456. (0.02073) BD*( 1) C 2 - C 7 ( 49.26%) 0.7019* C 2 s( 35.57%)p 1.81( 64.36%)d 0.00( 0.07%) -0.0000 -0.5963 -0.0085 0.0000 -0.0000 0.3882 0.0088 0.0003 0.0004 -0.6816 0.0148 -0.0009 -0.0009 0.1673 -0.0044 -0.0002 0.0003 0.0103 0.0122 -0.0014 -0.0037 0.0087 0.0024 0.0028 0.0081 0.0172 0.0013 ( 50.74%) -0.7123* C 7 s( 36.63%)p 1.73( 63.27%)d 0.00( 0.10%) -0.0001 -0.6052 -0.0044 -0.0005 -0.0011 -0.4004 0.0262 0.0049 0.0019 0.6666 0.0022 -0.0114 0.0023 -0.1649 -0.0023 0.0032 -0.0007 0.0084 0.0107 -0.0014 -0.0030 0.0144 0.0004 0.0121 0.0046 0.0206 -0.0002 457. (0.34410) BD*( 2) C 2 - C 7 ( 49.28%) 0.7020* C 2 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0001 0.0001 0.0075 0.0006 0.0001 -0.0493 -0.0018 0.0003 -0.0007 -0.2647 -0.0022 0.0034 -0.0012 -0.9629 -0.0021 0.0055 -0.0015 0.0017 0.0012 0.0065 0.0073 -0.0080 -0.0062 0.0032 0.0025 -0.0008 0.0042 ( 50.72%) -0.7122* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0006 0.0022 0.0007 0.0003 -0.0489 -0.0021 0.0003 -0.0007 -0.2668 -0.0031 -0.0033 -0.0011 -0.9621 -0.0120 -0.0134 -0.0038 -0.0015 0.0005 -0.0056 0.0006 0.0144 0.0050 -0.0041 -0.0016 -0.0092 -0.0017 458. (0.01965) BD*( 1) C 3 - C 4 ( 51.21%) 0.7156* C 3 s( 34.29%)p 1.91( 65.58%)d 0.00( 0.13%) 0.0001 0.5854 0.0165 -0.0004 0.0011 -0.8077 0.0139 0.0055 -0.0036 -0.0014 0.0355 -0.0035 0.0025 0.0415 -0.0098 0.0005 -0.0005 -0.0062 -0.0001 -0.0017 -0.0004 -0.0058 0.0034 0.0221 0.0101 -0.0250 0.0010 ( 48.79%) -0.6985* C 4 s( 41.75%)p 1.39( 58.20%)d 0.00( 0.04%) -0.0002 0.6461 -0.0020 -0.0005 -0.0008 0.7521 0.0152 -0.0073 0.0040 -0.1215 0.0343 -0.0024 0.0009 -0.0032 -0.0104 0.0016 -0.0004 -0.0027 -0.0025 -0.0014 0.0005 -0.0026 0.0030 0.0118 0.0104 -0.0129 0.0001 459. (0.34458) BD*( 2) C 3 - C 4 ( 50.40%) 0.7099* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0001 -0.0002 -0.0038 -0.0000 -0.0002 0.0488 -0.0016 -0.0003 0.0006 0.2585 0.0032 0.0047 -0.0001 0.9642 0.0098 0.0178 0.0015 -0.0055 -0.0006 -0.0202 -0.0037 0.0153 -0.0019 -0.0044 -0.0001 -0.0036 0.0005 ( 49.60%) -0.7043* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0001 0.0025 0.0035 0.0001 0.0001 0.0426 -0.0063 -0.0000 0.0002 0.2501 0.0024 0.0035 -0.0002 0.9667 0.0126 0.0169 -0.0032 0.0032 0.0014 0.0111 0.0062 0.0157 -0.0067 -0.0041 0.0024 -0.0047 0.0003 460. (0.01513) BD*( 1) C 3 - H 15 ( 38.29%) 0.6188* C 3 s( 29.81%)p 2.35( 70.13%)d 0.00( 0.06%) -0.0003 0.5457 -0.0177 -0.0007 -0.0004 0.4053 0.0007 -0.0038 -0.0024 -0.7126 -0.0046 0.0053 0.0042 0.1706 0.0011 -0.0011 -0.0009 -0.0118 -0.0076 0.0021 0.0025 -0.0090 -0.0005 -0.0073 -0.0054 -0.0147 0.0013 ( 61.71%) -0.7855* H 15 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0038 0.0017 -0.0085 0.0138 -0.0037 461. (0.03879) BD*( 1) C 4 - C 5 ( 50.01%) 0.7072* C 4 s( 34.43%)p 1.90( 65.48%)d 0.00( 0.09%) -0.0001 -0.5867 -0.0094 0.0003 -0.0007 0.3937 0.0043 -0.0020 0.0009 -0.6880 -0.0014 0.0034 -0.0043 0.1622 -0.0018 -0.0001 0.0008 0.0205 0.0075 -0.0031 -0.0029 0.0095 -0.0003 0.0077 0.0042 0.0164 -0.0023 ( 49.99%) -0.7070* C 5 s( 34.54%)p 1.89( 65.37%)d 0.00( 0.09%) -0.0001 -0.5876 -0.0107 -0.0004 -0.0010 -0.3969 0.0011 0.0025 -0.0027 0.6826 0.0050 -0.0057 0.0032 -0.1737 -0.0034 0.0021 -0.0007 0.0177 0.0067 -0.0031 -0.0025 0.0114 0.0000 0.0112 0.0060 0.0150 -0.0016 462. (0.02955) BD*( 1) C 4 - O 12 ( 67.50%) 0.8216* C 4 s( 23.49%)p 3.25( 76.37%)d 0.01( 0.14%) -0.0002 0.4844 -0.0158 0.0009 0.0001 -0.5259 -0.0084 0.0103 0.0010 -0.6676 0.0561 0.0066 0.0028 0.1948 -0.0091 -0.0023 -0.0006 0.0201 0.0175 -0.0090 -0.0028 -0.0081 -0.0039 0.0090 -0.0096 -0.0179 -0.0039 ( 32.50%) -0.5701* O 12 s( 31.60%)p 2.16( 68.16%)d 0.01( 0.24%) -0.0001 0.5621 -0.0064 0.0028 -0.0001 0.5894 -0.0154 -0.0063 -0.0009 0.5562 0.0042 -0.0021 -0.0023 -0.1567 0.0010 0.0006 0.0003 0.0343 0.0028 -0.0085 -0.0003 -0.0136 -0.0005 -0.0182 -0.0005 -0.0248 0.0000 463. (0.02090) BD*( 1) C 5 - C 6 ( 48.71%) 0.6979* C 5 s( 41.53%)p 1.41( 58.42%)d 0.00( 0.05%) 0.0002 -0.6444 0.0037 0.0010 0.0012 -0.2947 -0.0363 0.0063 0.0002 -0.6758 0.0082 0.0059 -0.0008 0.1982 -0.0001 -0.0023 0.0001 -0.0087 -0.0082 0.0030 0.0019 0.0095 0.0010 0.0078 0.0060 0.0121 -0.0016 ( 51.29%) -0.7162* C 6 s( 34.27%)p 1.91( 65.59%)d 0.00( 0.13%) -0.0001 -0.5853 0.0104 0.0008 -0.0012 0.4371 -0.0405 -0.0026 -0.0005 0.6495 0.0032 -0.0110 0.0043 -0.2032 0.0007 0.0033 -0.0010 -0.0139 -0.0103 0.0053 0.0025 0.0168 0.0003 0.0129 0.0038 0.0231 -0.0028 464. (0.36590) BD*( 2) C 5 - C 6 ( 51.17%) 0.7153* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0001 0.0018 0.0034 0.0010 0.0003 0.0336 -0.0038 0.0003 -0.0004 0.2662 -0.0019 0.0050 -0.0000 0.9628 0.0131 0.0171 0.0007 0.0045 0.0006 0.0188 -0.0014 0.0010 0.0087 0.0004 -0.0029 0.0020 -0.0068 ( 48.83%) -0.6988* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0005 0.0033 -0.0004 0.0001 0.0452 0.0002 0.0007 0.0000 0.2698 0.0033 0.0043 0.0010 0.9612 0.0199 0.0149 0.0024 -0.0002 -0.0011 0.0013 -0.0025 -0.0209 -0.0022 0.0056 0.0010 0.0115 0.0012 465. (0.02926) BD*( 1) C 5 - O 10 ( 67.49%) 0.8215* C 5 s( 23.61%)p 3.23( 76.25%)d 0.01( 0.14%) -0.0002 0.4857 -0.0155 0.0010 0.0003 -0.8667 0.0436 0.0077 0.0061 -0.0736 -0.0346 0.0040 0.0020 0.0497 0.0130 -0.0015 -0.0006 0.0154 -0.0006 -0.0078 0.0010 -0.0064 0.0038 0.0171 0.0200 -0.0183 -0.0057 ( 32.51%) -0.5702* O 10 s( 31.81%)p 2.14( 67.95%)d 0.01( 0.24%) -0.0001 0.5639 -0.0077 0.0027 -0.0002 0.7992 -0.0054 -0.0050 -0.0021 0.1890 -0.0156 -0.0036 0.0004 -0.0683 0.0059 0.0009 -0.0003 -0.0008 0.0007 0.0018 -0.0003 -0.0026 0.0010 0.0410 0.0026 -0.0266 -0.0004 466. (0.01208) BD*( 1) C 6 - C 7 ( 49.45%) 0.7032* C 6 s( 35.97%)p 1.78( 63.91%)d 0.00( 0.11%) 0.0002 -0.5995 0.0171 0.0004 0.0012 -0.7975 0.0142 0.0122 -0.0010 0.0074 0.0365 -0.0049 0.0018 0.0352 -0.0111 0.0008 -0.0005 0.0122 -0.0016 -0.0006 0.0008 0.0071 -0.0040 -0.0157 -0.0100 0.0236 -0.0019 ( 50.55%) -0.7110* C 7 s( 34.96%)p 1.86( 64.93%)d 0.00( 0.11%) -0.0001 -0.5911 -0.0139 0.0013 -0.0001 0.8018 -0.0148 -0.0113 0.0006 -0.0613 0.0411 -0.0036 0.0019 -0.0242 -0.0105 0.0019 -0.0006 -0.0044 0.0025 0.0046 -0.0005 0.0083 -0.0043 -0.0158 -0.0112 0.0241 -0.0014 467. (0.01332) BD*( 1) C 6 - H 9 ( 38.92%) 0.6238* C 6 s( 29.62%)p 2.38( 70.35%)d 0.00( 0.04%) 0.0003 -0.5438 -0.0217 -0.0009 -0.0001 0.4100 0.0083 -0.0019 -0.0023 -0.7092 -0.0034 -0.0012 0.0032 0.1796 0.0003 0.0001 -0.0007 0.0075 0.0111 -0.0014 -0.0033 0.0061 0.0018 0.0036 0.0056 0.0105 0.0011 ( 61.08%) -0.7816* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0013 -0.0010 -0.0114 0.0176 -0.0045 468. (0.01437) BD*( 1) C 7 - H 8 ( 39.59%) 0.6292* C 7 s( 28.26%)p 2.54( 71.70%)d 0.00( 0.04%) 0.0004 -0.5314 0.0150 -0.0005 0.0011 -0.4380 -0.0093 0.0013 0.0025 -0.6923 -0.0066 -0.0012 0.0012 0.2139 0.0012 0.0001 -0.0005 -0.0120 -0.0095 0.0035 0.0028 0.0050 0.0039 0.0015 0.0063 0.0088 0.0022 ( 60.41%) -0.7773* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0021 -0.0006 0.0108 0.0162 -0.0052 469. (0.02989) BD*( 1) O 10 - C 11 ( 31.86%) 0.5644* O 10 s( 25.40%)p 2.93( 74.31%)d 0.01( 0.29%) -0.0001 0.5034 -0.0248 -0.0004 -0.0000 -0.1408 0.0277 -0.0016 -0.0015 -0.7770 0.0075 0.0109 0.0009 0.3443 -0.0052 -0.0050 -0.0003 -0.0155 0.0015 0.0066 -0.0005 -0.0341 0.0000 -0.0330 -0.0024 -0.0174 0.0015 ( 68.14%) -0.8255* C 11 s( 22.30%)p 3.47( 77.49%)d 0.01( 0.21%) 0.0001 0.4717 -0.0220 -0.0031 -0.0007 0.0939 0.0369 0.0004 -0.0022 0.7988 -0.0341 -0.0089 -0.0001 -0.3537 0.0159 0.0015 0.0003 0.0174 -0.0026 -0.0077 0.0020 -0.0283 -0.0051 -0.0253 -0.0091 -0.0131 0.0000 470. (0.02883) BD*( 1) C 11 - O 12 ( 68.04%) 0.8248* C 11 s( 22.45%)p 3.45( 77.34%)d 0.01( 0.21%) -0.0001 -0.4732 0.0225 0.0035 0.0008 -0.7813 0.0124 0.0069 0.0016 0.3955 -0.0512 -0.0046 0.0014 0.0619 0.0048 0.0015 -0.0007 0.0212 0.0106 0.0089 -0.0012 -0.0022 -0.0019 -0.0295 -0.0015 0.0234 0.0026 ( 31.96%) -0.5654* O 12 s( 25.48%)p 2.91( 74.23%)d 0.01( 0.29%) 0.0001 -0.5042 0.0252 0.0003 0.0001 0.7857 -0.0219 -0.0120 -0.0002 -0.3447 -0.0184 0.0065 0.0019 -0.0708 0.0077 0.0010 -0.0003 0.0440 0.0015 0.0018 -0.0002 0.0011 -0.0011 -0.0019 -0.0024 0.0302 -0.0013 471. (0.02525) BD*( 1) C 11 - H 13 ( 40.98%) 0.6402* C 11 s( 27.75%)p 2.60( 72.15%)d 0.00( 0.11%) 0.0002 -0.5267 -0.0075 -0.0015 -0.0002 0.5754 0.0125 0.0034 0.0008 0.4390 0.0088 0.0027 0.0006 0.4442 0.0073 0.0044 -0.0003 -0.0203 0.0011 -0.0187 -0.0043 -0.0163 -0.0018 -0.0060 0.0019 -0.0011 0.0006 ( 59.02%) -0.7682* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0035 0.0005 -0.0152 -0.0108 -0.0089 472. (0.03750) BD*( 1) C 11 - H 14 ( 41.49%) 0.6441* C 11 s( 27.58%)p 2.62( 72.30%)d 0.00( 0.12%) 0.0001 -0.5249 -0.0157 -0.0024 -0.0005 0.2122 -0.0023 0.0016 0.0009 -0.0788 -0.0044 -0.0008 0.0007 -0.8195 -0.0123 -0.0071 0.0010 -0.0031 0.0039 0.0102 0.0016 -0.0094 0.0009 -0.0029 0.0018 -0.0314 -0.0026 ( 58.51%) -0.7649* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0061 0.0006 -0.0060 0.0011 0.0187 473. (0.01798) BD*( 1) O 16 - C 17 ( 32.40%) 0.5692* O 16 s( 27.06%)p 2.69( 72.71%)d 0.01( 0.24%) 0.0001 -0.5197 0.0228 -0.0004 0.0000 -0.7110 0.0156 0.0086 -0.0001 0.4155 -0.0203 -0.0012 0.0010 -0.2187 -0.0172 0.0067 0.0021 0.0245 0.0002 -0.0341 -0.0000 0.0104 0.0018 -0.0216 -0.0005 0.0030 0.0019 ( 67.60%) -0.8222* C 17 s( 20.36%)p 3.90( 79.44%)d 0.01( 0.20%) 0.0000 -0.4500 -0.0331 0.0005 0.0009 0.7313 -0.0315 -0.0042 0.0024 -0.4178 0.0042 0.0026 -0.0004 0.2868 -0.0424 0.0001 0.0003 0.0359 0.0017 -0.0105 -0.0092 0.0012 0.0100 -0.0109 -0.0077 0.0151 0.0042 474. (0.01638) BD*( 1) C 17 - C 18 ( 50.77%) 0.7126* C 17 s( 29.49%)p 2.39( 70.40%)d 0.00( 0.11%) 0.0003 0.5430 0.0052 -0.0065 0.0001 0.2271 -0.0258 -0.0030 0.0004 0.3231 0.0127 -0.0021 0.0029 0.7396 -0.0002 -0.0098 0.0033 0.0033 0.0021 0.0058 0.0007 0.0247 -0.0031 -0.0043 -0.0009 0.0209 -0.0006 ( 49.23%) -0.7016* C 18 s( 27.16%)p 2.68( 72.71%)d 0.00( 0.13%) 0.0001 0.5210 0.0140 -0.0027 0.0001 -0.1265 -0.0216 0.0026 -0.0004 -0.3756 0.0155 0.0024 -0.0017 -0.7545 -0.0007 0.0081 -0.0010 0.0051 0.0007 0.0191 -0.0054 0.0188 -0.0019 0.0012 -0.0039 0.0215 -0.0015 475. (0.02485) BD*( 1) C 17 - H 26 ( 40.90%) 0.6396* C 17 s( 25.07%)p 2.98( 74.82%)d 0.00( 0.11%) -0.0002 0.5006 -0.0119 0.0023 -0.0001 -0.1963 -0.0008 -0.0014 0.0015 -0.8401 -0.0114 -0.0073 0.0004 0.0602 0.0114 -0.0003 0.0014 0.0138 0.0019 -0.0059 0.0025 -0.0067 0.0003 -0.0263 -0.0005 -0.0073 -0.0068 ( 59.10%) -0.7687* H 26 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0036 -0.0008 0.0035 0.0193 -0.0008 476. (0.02049) BD*( 1) C 17 - H 27 ( 40.79%) 0.6387* C 17 s( 25.12%)p 2.98( 74.79%)d 0.00( 0.09%) 0.0002 -0.5011 0.0099 -0.0038 -0.0003 -0.6088 -0.0156 -0.0072 0.0003 -0.1130 -0.0063 -0.0014 -0.0009 0.6034 0.0015 0.0015 -0.0037 -0.0116 0.0020 0.0247 0.0035 0.0015 0.0043 -0.0115 -0.0015 -0.0037 -0.0032 ( 59.21%) -0.7695* H 27 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0031 0.0005 0.0150 0.0005 -0.0143 477. (0.01838) BD*( 1) C 18 - N 19 ( 61.16%) 0.7821* C 18 s( 23.26%)p 3.29( 76.57%)d 0.01( 0.17%) 0.0001 0.4821 0.0137 0.0000 -0.0002 -0.7649 0.0249 0.0027 -0.0012 0.2688 0.0091 -0.0065 0.0014 0.3266 -0.0296 -0.0005 0.0011 -0.0198 0.0019 -0.0123 -0.0077 0.0088 -0.0029 0.0298 -0.0024 -0.0124 -0.0016 ( 38.84%) -0.6232* N 19 s( 27.67%)p 2.61( 72.14%)d 0.01( 0.19%) -0.0000 0.5257 -0.0169 -0.0005 -0.0001 0.7749 -0.0108 -0.0078 0.0004 -0.2786 0.0200 0.0054 -0.0007 -0.2060 -0.0164 -0.0013 0.0005 -0.0049 -0.0003 -0.0216 -0.0011 0.0068 -0.0013 0.0367 -0.0001 0.0012 -0.0059 478. (0.01498) BD*( 1) C 18 - H 24 ( 39.75%) 0.6305* C 18 s( 24.96%)p 3.00( 74.96%)d 0.00( 0.08%) 0.0002 -0.4996 0.0032 -0.0029 -0.0004 -0.3582 -0.0018 -0.0043 0.0010 0.5542 0.0146 0.0064 0.0000 -0.5602 -0.0088 -0.0012 0.0011 0.0103 0.0027 -0.0128 -0.0008 0.0199 0.0030 0.0093 -0.0007 -0.0038 -0.0005 ( 60.25%) -0.7762* H 24 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0023 -0.0000 0.0093 -0.0110 0.0125 479. (0.03439) BD*( 1) C 18 - H 25 ( 40.84%) 0.6391* C 18 s( 24.62%)p 3.06( 75.28%)d 0.00( 0.10%) 0.0001 -0.4959 0.0164 0.0005 0.0004 -0.5167 0.0097 -0.0037 0.0012 -0.6910 -0.0171 -0.0041 -0.0004 0.0882 0.0107 0.0006 0.0020 -0.0248 -0.0022 0.0013 0.0018 0.0085 -0.0016 0.0122 -0.0023 0.0112 0.0034 ( 59.16%) -0.7691* H 25 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0066 0.0000 0.0115 0.0138 -0.0021 480. (0.01295) BD*( 1) N 19 - C 20 ( 38.10%) 0.6172* N 19 s( 29.53%)p 2.38( 70.31%)d 0.01( 0.16%) -0.0001 0.5427 -0.0268 0.0063 0.0002 -0.0082 0.0108 0.0002 -0.0005 0.5112 0.0074 0.0028 0.0002 0.6640 -0.0250 -0.0008 -0.0002 -0.0003 0.0024 0.0115 -0.0018 0.0337 0.0018 -0.0175 -0.0017 -0.0030 0.0025 ( 61.90%) -0.7868* C 20 s( 25.08%)p 2.98( 74.74%)d 0.01( 0.18%) 0.0003 0.5003 0.0231 -0.0006 -0.0002 -0.0020 0.0087 -0.0025 0.0006 -0.5420 0.0409 -0.0005 0.0001 -0.6719 0.0188 0.0079 -0.0018 -0.0022 0.0017 0.0013 0.0002 0.0353 0.0012 -0.0134 -0.0015 0.0177 -0.0013 481. (0.00833) BD*( 1) C 20 - H 21 ( 39.70%) 0.6301* C 20 s( 25.02%)p 2.99( 74.88%)d 0.00( 0.10%) -0.0001 0.5002 -0.0024 0.0007 0.0000 -0.8141 -0.0142 0.0001 -0.0002 0.2089 0.0005 -0.0008 0.0004 0.2050 -0.0082 0.0051 -0.0004 -0.0118 0.0006 -0.0098 -0.0002 -0.0018 0.0022 0.0240 0.0014 -0.0143 0.0002 ( 60.30%) -0.7765* H 21 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0011 0.0000 0.0148 -0.0054 -0.0057 482. (0.00832) BD*( 1) C 20 - H 22 ( 40.13%) 0.6335* C 20 s( 24.67%)p 3.05( 75.23%)d 0.00( 0.10%) 0.0001 -0.4967 0.0025 -0.0001 -0.0003 -0.3767 -0.0104 0.0028 0.0004 0.3862 0.0119 -0.0012 0.0009 -0.6789 -0.0013 -0.0037 0.0016 0.0121 0.0004 -0.0180 0.0003 0.0209 0.0007 -0.0004 0.0009 -0.0098 -0.0007 ( 59.87%) -0.7738* H 22 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0011 -0.0001 0.0060 -0.0050 0.0147 483. (0.02656) BD*( 1) C 20 - H 23 ( 41.01%) 0.6404* C 20 s( 25.25%)p 2.96( 74.65%)d 0.00( 0.10%) 0.0000 -0.5024 0.0095 0.0001 0.0002 -0.4402 -0.0058 -0.0017 -0.0007 -0.7142 0.0028 -0.0048 0.0006 0.2053 0.0189 -0.0016 0.0011 -0.0223 -0.0012 0.0061 0.0006 0.0142 -0.0004 0.0088 0.0018 0.0142 0.0001 ( 58.99%) -0.7681* H 23 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0063 -0.0002 0.0081 0.0148 -0.0012 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 87.1 178.7 86.0 180.4 2.0 91.9 358.1 1.2 2. BD ( 1) C 1 - O 16 136.6 296.4 134.9 296.8 1.7 44.5 115.4 1.3 3. BD ( 1) C 1 - N 19 34.3 321.2 33.7 323.2 1.3 142.8 142.5 3.0 4. BD ( 1) C 1 - H 28 102.0 70.2 101.2 68.1 2.2 -- -- -- 6. BD ( 1) C 2 - C 7 102.0 120.3 -- -- -- 77.7 299.1 1.2 7. BD ( 2) C 2 - C 7 102.0 120.3 164.3 259.0 89.9 164.3 259.4 90.0 8. BD ( 1) C 3 - C 4 88.1 176.5 87.7 177.6 1.2 90.9 353.4 3.3 9. BD ( 2) C 3 - C 4 88.1 176.5 164.8 259.9 90.1 14.6 81.9 90.7 12. BD ( 1) C 4 - O 12 78.3 227.7 77.1 229.0 1.7 101.0 44.5 3.2 13. BD ( 1) C 5 - C 6 104.8 60.1 104.9 63.9 3.7 75.2 238.7 1.4 14. BD ( 2) C 5 - C 6 104.8 60.1 15.2 83.7 90.7 15.8 80.6 90.0 15. BD ( 1) C 5 - O 10 86.2 189.0 85.7 187.2 1.8 94.4 12.2 3.3 16. BD ( 1) C 6 - C 7 92.0 357.1 -- -- -- 87.5 178.4 1.4 19. BD ( 1) O 10 - C 11 66.4 263.8 66.5 261.3 2.3 113.7 80.3 3.2 20. BD ( 1) C 11 - O 12 93.8 332.7 94.6 335.8 3.2 85.7 154.7 2.1 23. BD ( 1) O 16 - C 17 72.4 330.1 74.0 330.1 1.6 -- -- -- 24. BD ( 1) C 17 - C 18 27.9 61.7 28.1 59.4 1.1 152.6 247.9 2.9 25. BD ( 1) C 17 - H 26 85.1 258.2 85.3 257.1 1.1 -- -- -- 27. BD ( 1) C 18 - N 19 71.5 162.4 69.3 159.7 3.4 105.6 341.5 3.0 29. BD ( 1) C 18 - H 25 96.6 51.6 96.6 54.4 2.8 -- -- -- 30. BD ( 1) N 19 - C 20 39.8 89.1 -- -- -- 142.2 270.5 2.2 31. BD ( 1) C 20 - H 21 75.6 165.3 76.7 165.8 1.2 -- -- -- 32. BD ( 1) C 20 - H 22 37.6 314.5 39.0 314.0 1.4 -- -- -- 33. BD ( 1) C 20 - H 23 101.8 59.1 104.8 57.9 3.2 -- -- -- 49. LP ( 1) O 10 -- -- 102.2 142.0 -- -- -- -- 50. LP ( 2) O 10 -- -- 157.0 269.4 -- -- -- -- 51. LP ( 1) O 12 -- -- 80.4 277.9 -- -- -- -- 52. LP ( 2) O 12 -- -- 168.2 227.6 -- -- -- -- 53. LP ( 1) O 16 -- -- 151.5 198.4 -- -- -- -- 54. LP ( 2) O 16 -- -- 114.6 53.3 -- -- -- -- 55. LP ( 1) N 19 -- -- 74.3 238.7 -- -- -- -- 457. BD*( 2) C 2 - C 7 102.0 120.3 164.3 259.0 89.9 164.3 259.4 90.0 459. BD*( 2) C 3 - C 4 88.1 176.5 164.8 259.9 90.1 14.6 81.9 90.7 464. BD*( 2) C 5 - C 6 104.8 60.1 15.2 83.7 90.7 15.8 80.6 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 /100. RY*( 1) C 3 1.91 2.02 0.056 1. BD ( 1) C 1 - C 2 /188. RY*( 1) C 7 1.74 2.00 0.053 1. BD ( 1) C 1 - C 2 /301. RY*( 1) O 16 0.53 1.33 0.024 1. BD ( 1) C 1 - C 2 /367. RY*( 1) N 19 0.54 1.38 0.025 1. BD ( 1) C 1 - C 2 /453. BD*( 1) C 1 - N 19 0.54 0.97 0.020 1. BD ( 1) C 1 - C 2 /455. BD*( 1) C 2 - C 3 1.87 1.19 0.042 1. BD ( 1) C 1 - C 2 /456. BD*( 1) C 2 - C 7 2.32 1.22 0.048 1. BD ( 1) C 1 - C 2 /458. BD*( 1) C 3 - C 4 1.95 1.22 0.044 1. BD ( 1) C 1 - C 2 /466. BD*( 1) C 6 - C 7 2.49 1.19 0.049 1. BD ( 1) C 1 - C 2 /473. BD*( 1) O 16 - C 17 1.58 0.92 0.034 1. BD ( 1) C 1 - C 2 /477. BD*( 1) C 18 - N 19 1.69 0.98 0.036 2. BD ( 1) C 1 - O 16 / 80. RY*( 3) C 2 0.53 1.57 0.026 2. BD ( 1) C 1 - O 16 /324. RY*( 2) C 17 0.89 1.76 0.035 2. BD ( 1) C 1 - O 16 /456. BD*( 1) C 2 - C 7 0.79 1.39 0.030 2. BD ( 1) C 1 - O 16 /457. BD*( 2) C 2 - C 7 1.28 0.84 0.032 2. BD ( 1) C 1 - O 16 /480. BD*( 1) N 19 - C 20 1.92 1.16 0.042 3. BD ( 1) C 1 - N 19 / 79. RY*( 2) C 2 0.83 2.00 0.037 3. BD ( 1) C 1 - N 19 / 80. RY*( 3) C 2 0.56 1.47 0.026 3. BD ( 1) C 1 - N 19 /345. RY*( 1) C 18 0.99 1.95 0.039 3. BD ( 1) C 1 - N 19 /390. RY*( 2) C 20 0.75 1.60 0.031 3. BD ( 1) C 1 - N 19 /391. RY*( 3) C 20 0.69 1.77 0.031 3. BD ( 1) C 1 - N 19 /451. BD*( 1) C 1 - C 2 0.68 1.13 0.025 3. BD ( 1) C 1 - N 19 /456. BD*( 1) C 2 - C 7 1.26 1.29 0.036 3. BD ( 1) C 1 - N 19 /457. BD*( 2) C 2 - C 7 0.99 0.74 0.026 3. BD ( 1) C 1 - N 19 /477. BD*( 1) C 18 - N 19 0.66 1.05 0.023 3. BD ( 1) C 1 - N 19 /478. BD*( 1) C 18 - H 24 1.48 1.10 0.036 3. BD ( 1) C 1 - N 19 /480. BD*( 1) N 19 - C 20 0.65 1.06 0.024 3. BD ( 1) C 1 - N 19 /482. BD*( 1) C 20 - H 22 0.99 1.10 0.030 4. BD ( 1) C 1 - H 28 /455. BD*( 1) C 2 - C 3 4.30 1.07 0.061 4. BD ( 1) C 1 - H 28 /473. BD*( 1) O 16 - C 17 0.66 0.79 0.020 5. BD ( 1) C 2 - C 3 / 56. RY*( 1) C 1 2.17 1.78 0.056 5. BD ( 1) C 2 - C 3 / 79. RY*( 2) C 2 0.53 1.97 0.029 5. BD ( 1) C 2 - C 3 /119. RY*( 20) C 3 0.52 17.60 0.086 5. BD ( 1) C 2 - C 3 /122. RY*( 1) C 4 1.63 1.93 0.051 5. BD ( 1) C 2 - C 3 /123. RY*( 2) C 4 1.01 2.68 0.047 5. BD ( 1) C 2 - C 3 /188. RY*( 1) C 7 1.06 2.04 0.042 5. BD ( 1) C 2 - C 3 /451. BD*( 1) C 1 - C 2 1.54 1.10 0.037 5. BD ( 1) C 2 - C 3 /454. BD*( 1) C 1 - H 28 0.93 1.05 0.028 5. BD ( 1) C 2 - C 3 /456. BD*( 1) C 2 - C 7 3.35 1.26 0.058 5. BD ( 1) C 2 - C 3 /458. BD*( 1) C 3 - C 4 3.23 1.27 0.057 5. BD ( 1) C 2 - C 3 /460. BD*( 1) C 3 - H 15 1.32 1.12 0.034 5. BD ( 1) C 2 - C 3 /462. BD*( 1) C 4 - O 12 6.78 1.01 0.074 5. BD ( 1) C 2 - C 3 /468. BD*( 1) C 7 - H 8 2.47 1.12 0.047 6. BD ( 1) C 2 - C 7 / 56. RY*( 1) C 1 1.58 1.80 0.048 6. BD ( 1) C 2 - C 7 /100. RY*( 1) C 3 1.04 2.08 0.042 6. BD ( 1) C 2 - C 7 /166. RY*( 1) C 6 0.97 2.07 0.040 6. BD ( 1) C 2 - C 7 /167. RY*( 2) C 6 1.86 1.91 0.054 6. BD ( 1) C 2 - C 7 /451. BD*( 1) C 1 - C 2 1.98 1.12 0.042 6. BD ( 1) C 2 - C 7 /453. BD*( 1) C 1 - N 19 0.51 1.04 0.021 6. BD ( 1) C 2 - C 7 /455. BD*( 1) C 2 - C 3 3.52 1.26 0.059 6. BD ( 1) C 2 - C 7 /460. BD*( 1) C 3 - H 15 2.38 1.14 0.047 6. BD ( 1) C 2 - C 7 /466. BD*( 1) C 6 - C 7 2.88 1.25 0.054 6. BD ( 1) C 2 - C 7 /467. BD*( 1) C 6 - H 9 2.22 1.12 0.045 6. BD ( 1) C 2 - C 7 /468. BD*( 1) C 7 - H 8 1.21 1.14 0.033 7. BD ( 2) C 2 - C 7 /102. RY*( 3) C 3 1.42 0.94 0.035 7. BD ( 2) C 2 - C 7 /452. BD*( 1) C 1 - O 16 5.64 0.54 0.052 7. BD ( 2) C 2 - C 7 /453. BD*( 1) C 1 - N 19 3.52 0.59 0.043 7. BD ( 2) C 2 - C 7 /459. BD*( 2) C 3 - C 4 17.48 0.28 0.063 7. BD ( 2) C 2 - C 7 /464. BD*( 2) C 5 - C 6 17.38 0.28 0.063 8. BD ( 1) C 3 - C 4 / 78. RY*( 1) C 2 2.50 2.06 0.064 8. BD ( 1) C 3 - C 4 /145. RY*( 2) C 5 0.68 2.61 0.038 8. BD ( 1) C 3 - C 4 /147. RY*( 4) C 5 0.56 2.43 0.033 8. BD ( 1) C 3 - C 4 /451. BD*( 1) C 1 - C 2 3.23 1.15 0.055 8. BD ( 1) C 3 - C 4 /455. BD*( 1) C 2 - C 3 3.15 1.29 0.057 8. BD ( 1) C 3 - C 4 /460. BD*( 1) C 3 - H 15 1.25 1.17 0.034 8. BD ( 1) C 3 - C 4 /461. BD*( 1) C 4 - C 5 4.71 1.28 0.069 8. BD ( 1) C 3 - C 4 /462. BD*( 1) C 4 - O 12 1.34 1.06 0.034 8. BD ( 1) C 3 - C 4 /465. BD*( 1) C 5 - O 10 1.52 1.06 0.036 8. BD ( 1) C 3 - C 4 /470. BD*( 1) C 11 - O 12 1.63 0.97 0.036 9. BD ( 2) C 3 - C 4 /149. RY*( 6) C 5 0.50 2.38 0.033 9. BD ( 2) C 3 - C 4 /264. RY*( 1) O 12 0.84 1.41 0.033 9. BD ( 2) C 3 - C 4 /457. BD*( 2) C 2 - C 7 18.76 0.31 0.068 9. BD ( 2) C 3 - C 4 /464. BD*( 2) C 5 - C 6 20.75 0.29 0.071 10. BD ( 1) C 3 - H 15 / 78. RY*( 1) C 2 1.23 1.85 0.043 10. BD ( 1) C 3 - H 15 /122. RY*( 1) C 4 0.66 1.77 0.031 10. BD ( 1) C 3 - H 15 /123. RY*( 2) C 4 0.86 2.52 0.042 10. BD ( 1) C 3 - H 15 /131. RY*( 10) C 4 0.53 3.69 0.040 10. BD ( 1) C 3 - H 15 /455. BD*( 1) C 2 - C 3 1.23 1.08 0.032 10. BD ( 1) C 3 - H 15 /456. BD*( 1) C 2 - C 7 4.23 1.10 0.061 10. BD ( 1) C 3 - H 15 /458. BD*( 1) C 3 - C 4 0.91 1.11 0.028 10. BD ( 1) C 3 - H 15 /461. BD*( 1) C 4 - C 5 4.04 1.07 0.059 10. BD ( 1) C 3 - H 15 /462. BD*( 1) C 4 - O 12 0.56 0.85 0.019 11. BD ( 1) C 4 - C 5 /101. RY*( 2) C 3 2.42 1.93 0.061 11. BD ( 1) C 4 - C 5 /166. RY*( 1) C 6 1.47 2.09 0.050 11. BD ( 1) C 4 - C 5 /167. RY*( 2) C 6 1.14 1.93 0.042 11. BD ( 1) C 4 - C 5 /220. RY*( 1) O 10 0.64 1.43 0.027 11. BD ( 1) C 4 - C 5 /265. RY*( 2) O 12 0.65 1.49 0.028 11. BD ( 1) C 4 - C 5 /458. BD*( 1) C 3 - C 4 5.12 1.30 0.073 11. BD ( 1) C 4 - C 5 /460. BD*( 1) C 3 - H 15 2.53 1.15 0.048 11. BD ( 1) C 4 - C 5 /463. BD*( 1) C 5 - C 6 5.00 1.29 0.072 11. BD ( 1) C 4 - C 5 /467. BD*( 1) C 6 - H 9 2.46 1.14 0.047 12. BD ( 1) C 4 - O 12 /242. RY*( 1) C 11 1.18 1.78 0.041 12. BD ( 1) C 4 - O 12 /455. BD*( 1) C 2 - C 3 0.91 1.45 0.032 12. BD ( 1) C 4 - O 12 /458. BD*( 1) C 3 - C 4 1.18 1.48 0.037 12. BD ( 1) C 4 - O 12 /463. BD*( 1) C 5 - C 6 2.22 1.47 0.051 12. BD ( 1) C 4 - O 12 /465. BD*( 1) C 5 - O 10 0.78 1.22 0.028 12. BD ( 1) C 4 - O 12 /469. BD*( 1) O 10 - C 11 1.70 1.13 0.039 13. BD ( 1) C 5 - C 6 /123. RY*( 2) C 4 0.79 2.73 0.042 13. BD ( 1) C 5 - C 6 /188. RY*( 1) C 7 1.07 2.09 0.042 13. BD ( 1) C 5 - C 6 /189. RY*( 2) C 7 1.71 1.76 0.049 13. BD ( 1) C 5 - C 6 /461. BD*( 1) C 4 - C 5 4.63 1.28 0.069 13. BD ( 1) C 5 - C 6 /462. BD*( 1) C 4 - O 12 1.53 1.06 0.036 13. BD ( 1) C 5 - C 6 /465. BD*( 1) C 5 - O 10 1.36 1.06 0.034 13. BD ( 1) C 5 - C 6 /466. BD*( 1) C 6 - C 7 2.61 1.28 0.052 13. BD ( 1) C 5 - C 6 /467. BD*( 1) C 6 - H 9 1.23 1.15 0.034 13. BD ( 1) C 5 - C 6 /468. BD*( 1) C 7 - H 8 2.33 1.17 0.047 13. BD ( 1) C 5 - C 6 /469. BD*( 1) O 10 - C 11 1.66 0.97 0.036 14. BD ( 2) C 5 - C 6 /127. RY*( 6) C 4 0.63 1.64 0.031 14. BD ( 2) C 5 - C 6 /190. RY*( 3) C 7 0.84 0.81 0.025 14. BD ( 2) C 5 - C 6 /221. RY*( 2) O 10 0.72 1.48 0.031 14. BD ( 2) C 5 - C 6 /457. BD*( 2) C 2 - C 7 18.32 0.31 0.068 14. BD ( 2) C 5 - C 6 /459. BD*( 2) C 3 - C 4 18.88 0.30 0.068 15. BD ( 1) C 5 - O 10 /242. RY*( 1) C 11 1.17 1.78 0.041 15. BD ( 1) C 5 - O 10 /458. BD*( 1) C 3 - C 4 2.22 1.48 0.051 15. BD ( 1) C 5 - O 10 /462. BD*( 1) C 4 - O 12 0.78 1.23 0.028 15. BD ( 1) C 5 - O 10 /463. BD*( 1) C 5 - C 6 1.19 1.47 0.037 15. BD ( 1) C 5 - O 10 /466. BD*( 1) C 6 - C 7 0.86 1.45 0.032 15. BD ( 1) C 5 - O 10 /470. BD*( 1) C 11 - O 12 1.64 1.14 0.039 16. BD ( 1) C 6 - C 7 / 78. RY*( 1) C 2 0.71 2.02 0.034 16. BD ( 1) C 6 - C 7 / 79. RY*( 2) C 2 1.94 1.98 0.056 16. BD ( 1) C 6 - C 7 /144. RY*( 1) C 5 1.73 1.90 0.051 16. BD ( 1) C 6 - C 7 /145. RY*( 2) C 5 0.90 2.57 0.043 16. BD ( 1) C 6 - C 7 /451. BD*( 1) C 1 - C 2 3.60 1.11 0.057 16. BD ( 1) C 6 - C 7 /456. BD*( 1) C 2 - C 7 3.21 1.27 0.057 16. BD ( 1) C 6 - C 7 /463. BD*( 1) C 5 - C 6 3.06 1.27 0.056 16. BD ( 1) C 6 - C 7 /465. BD*( 1) C 5 - O 10 6.96 1.02 0.075 16. BD ( 1) C 6 - C 7 /467. BD*( 1) C 6 - H 9 1.24 1.11 0.033 16. BD ( 1) C 6 - C 7 /468. BD*( 1) C 7 - H 8 0.82 1.12 0.027 17. BD ( 1) C 6 - H 9 /144. RY*( 1) C 5 0.72 1.73 0.032 17. BD ( 1) C 6 - H 9 /145. RY*( 2) C 5 0.77 2.41 0.039 17. BD ( 1) C 6 - H 9 /151. RY*( 8) C 5 0.52 3.51 0.039 17. BD ( 1) C 6 - H 9 /156. RY*( 13) C 5 0.54 3.87 0.041 17. BD ( 1) C 6 - H 9 /188. RY*( 1) C 7 1.38 1.89 0.046 17. BD ( 1) C 6 - H 9 /193. RY*( 6) C 7 0.60 2.36 0.034 17. BD ( 1) C 6 - H 9 /456. BD*( 1) C 2 - C 7 3.37 1.11 0.055 17. BD ( 1) C 6 - H 9 /461. BD*( 1) C 4 - C 5 4.02 1.08 0.059 17. BD ( 1) C 6 - H 9 /463. BD*( 1) C 5 - C 6 0.78 1.10 0.026 17. BD ( 1) C 6 - H 9 /465. BD*( 1) C 5 - O 10 0.55 0.86 0.019 17. BD ( 1) C 6 - H 9 /466. BD*( 1) C 6 - C 7 0.82 1.08 0.027 18. BD ( 1) C 7 - H 8 / 78. RY*( 1) C 2 2.10 1.85 0.056 18. BD ( 1) C 7 - H 8 / 82. RY*( 5) C 2 0.53 3.59 0.039 18. BD ( 1) C 7 - H 8 /166. RY*( 1) C 6 1.38 1.89 0.046 18. BD ( 1) C 7 - H 8 /455. BD*( 1) C 2 - C 3 5.13 1.07 0.066 18. BD ( 1) C 7 - H 8 /456. BD*( 1) C 2 - C 7 0.99 1.10 0.029 18. BD ( 1) C 7 - H 8 /463. BD*( 1) C 5 - C 6 3.15 1.09 0.052 19. BD ( 1) O 10 - C 11 /144. RY*( 1) C 5 2.24 2.03 0.060 19. BD ( 1) O 10 - C 11 /145. RY*( 2) C 5 0.90 2.70 0.044 19. BD ( 1) O 10 - C 11 /463. BD*( 1) C 5 - C 6 4.77 1.40 0.073 19. BD ( 1) O 10 - C 11 /470. BD*( 1) C 11 - O 12 0.73 1.06 0.025 20. BD ( 1) C 11 - O 12 /122. RY*( 1) C 4 2.01 2.07 0.058 20. BD ( 1) C 11 - O 12 /123. RY*( 2) C 4 1.23 2.82 0.053 20. BD ( 1) C 11 - O 12 /458. BD*( 1) C 3 - C 4 4.76 1.41 0.073 20. BD ( 1) C 11 - O 12 /469. BD*( 1) O 10 - C 11 0.73 1.06 0.025 21. BD ( 1) C 11 - H 13 /462. BD*( 1) C 4 - O 12 1.59 0.89 0.034 21. BD ( 1) C 11 - H 13 /465. BD*( 1) C 5 - O 10 1.60 0.89 0.034 22. BD ( 1) C 11 - H 14 /264. RY*( 1) O 12 0.54 1.70 0.027 22. BD ( 1) C 11 - H 14 /462. BD*( 1) C 4 - O 12 0.90 0.89 0.025 22. BD ( 1) C 11 - H 14 /465. BD*( 1) C 5 - O 10 0.91 0.89 0.026 23. BD ( 1) O 16 - C 17 / 57. RY*( 2) C 1 0.55 1.70 0.027 23. BD ( 1) O 16 - C 17 /451. BD*( 1) C 1 - C 2 1.18 1.20 0.034 23. BD ( 1) O 16 - C 17 /453. BD*( 1) C 1 - N 19 1.39 1.12 0.035 23. BD ( 1) O 16 - C 17 /477. BD*( 1) C 18 - N 19 0.78 1.13 0.026 23. BD ( 1) O 16 - C 17 /478. BD*( 1) C 18 - H 24 0.93 1.18 0.030 24. BD ( 1) C 17 - C 18 / 58. RY*( 3) C 1 0.55 1.82 0.028 24. BD ( 1) C 17 - C 18 /451. BD*( 1) C 1 - C 2 0.52 1.04 0.021 24. BD ( 1) C 17 - C 18 /478. BD*( 1) C 18 - H 24 0.51 1.02 0.020 24. BD ( 1) C 17 - C 18 /480. BD*( 1) N 19 - C 20 3.58 0.98 0.053 25. BD ( 1) C 17 - H 26 /452. BD*( 1) C 1 - O 16 1.45 0.80 0.031 25. BD ( 1) C 17 - H 26 /478. BD*( 1) C 18 - H 24 0.66 0.91 0.022 25. BD ( 1) C 17 - H 26 /479. BD*( 1) C 18 - H 25 2.15 0.89 0.039 26. BD ( 1) C 17 - H 27 /302. RY*( 2) O 16 0.61 1.58 0.028 26. BD ( 1) C 17 - H 27 /452. BD*( 1) C 1 - O 16 1.64 0.80 0.033 26. BD ( 1) C 17 - H 27 /477. BD*( 1) C 18 - N 19 1.08 0.86 0.027 26. BD ( 1) C 17 - H 27 /479. BD*( 1) C 18 - H 25 0.63 0.89 0.021 27. BD ( 1) C 18 - N 19 / 57. RY*( 2) C 1 0.93 1.62 0.035 27. BD ( 1) C 18 - N 19 /390. RY*( 2) C 20 0.67 1.59 0.029 27. BD ( 1) C 18 - N 19 /391. RY*( 3) C 20 0.88 1.76 0.035 27. BD ( 1) C 18 - N 19 /451. BD*( 1) C 1 - C 2 2.02 1.12 0.043 27. BD ( 1) C 18 - N 19 /452. BD*( 1) C 1 - O 16 1.95 0.99 0.039 27. BD ( 1) C 18 - N 19 /453. BD*( 1) C 1 - N 19 0.66 1.04 0.023 27. BD ( 1) C 18 - N 19 /473. BD*( 1) O 16 - C 17 1.49 0.99 0.034 27. BD ( 1) C 18 - N 19 /476. BD*( 1) C 17 - H 27 1.11 1.09 0.031 27. BD ( 1) C 18 - N 19 /480. BD*( 1) N 19 - C 20 0.62 1.06 0.023 27. BD ( 1) C 18 - N 19 /481. BD*( 1) C 20 - H 21 1.11 1.11 0.031 28. BD ( 1) C 18 - H 24 /326. RY*( 4) C 17 0.59 1.74 0.029 28. BD ( 1) C 18 - H 24 /453. BD*( 1) C 1 - N 19 2.29 0.86 0.040 28. BD ( 1) C 18 - H 24 /473. BD*( 1) O 16 - C 17 1.64 0.80 0.032 28. BD ( 1) C 18 - H 24 /475. BD*( 1) C 17 - H 26 0.62 0.91 0.021 29. BD ( 1) C 18 - H 25 /324. RY*( 2) C 17 0.51 1.47 0.025 29. BD ( 1) C 18 - H 25 /367. RY*( 1) N 19 0.73 1.26 0.027 29. BD ( 1) C 18 - H 25 /475. BD*( 1) C 17 - H 26 1.83 0.90 0.036 29. BD ( 1) C 18 - H 25 /476. BD*( 1) C 17 - H 27 0.59 0.90 0.021 30. BD ( 1) N 19 - C 20 / 56. RY*( 1) C 1 2.27 1.82 0.058 30. BD ( 1) N 19 - C 20 /346. RY*( 2) C 18 0.88 1.78 0.036 30. BD ( 1) N 19 - C 20 /452. BD*( 1) C 1 - O 16 1.45 1.00 0.034 30. BD ( 1) N 19 - C 20 /453. BD*( 1) C 1 - N 19 0.59 1.06 0.022 30. BD ( 1) N 19 - C 20 /474. BD*( 1) C 17 - C 18 1.01 1.08 0.030 30. BD ( 1) N 19 - C 20 /477. BD*( 1) C 18 - N 19 0.62 1.06 0.023 31. BD ( 1) C 20 - H 21 /477. BD*( 1) C 18 - N 19 3.36 0.86 0.048 32. BD ( 1) C 20 - H 22 /453. BD*( 1) C 1 - N 19 3.43 0.85 0.049 33. BD ( 1) C 20 - H 23 /367. RY*( 1) N 19 0.60 1.26 0.025 34. CR ( 1) C 1 / 78. RY*( 1) C 2 0.97 11.46 0.094 34. CR ( 1) C 1 /452. BD*( 1) C 1 - O 16 0.79 10.41 0.082 34. CR ( 1) C 1 /455. BD*( 1) C 2 - C 3 0.60 10.68 0.072 34. CR ( 1) C 1 /456. BD*( 1) C 2 - C 7 0.58 10.71 0.071 34. CR ( 1) C 1 /473. BD*( 1) O 16 - C 17 0.79 10.41 0.081 34. CR ( 1) C 1 /480. BD*( 1) N 19 - C 20 0.71 10.48 0.077 35. CR ( 1) C 2 / 59. RY*( 4) C 1 1.11 11.43 0.101 35. CR ( 1) C 2 /101. RY*( 2) C 3 1.28 11.25 0.107 35. CR ( 1) C 2 /189. RY*( 2) C 7 1.51 11.07 0.116 35. CR ( 1) C 2 /458. BD*( 1) C 3 - C 4 0.52 10.62 0.067 35. CR ( 1) C 2 /466. BD*( 1) C 6 - C 7 0.76 10.59 0.080 36. CR ( 1) C 3 / 79. RY*( 2) C 2 2.20 11.32 0.141 36. CR ( 1) C 3 /123. RY*( 2) C 4 1.49 12.02 0.120 36. CR ( 1) C 3 /125. RY*( 4) C 4 0.67 11.84 0.080 36. CR ( 1) C 3 /451. BD*( 1) C 1 - C 2 0.65 10.45 0.074 36. CR ( 1) C 3 /456. BD*( 1) C 2 - C 7 0.85 10.61 0.085 36. CR ( 1) C 3 /461. BD*( 1) C 4 - C 5 0.92 10.58 0.089 36. CR ( 1) C 3 /462. BD*( 1) C 4 - O 12 1.30 10.36 0.104 37. CR ( 1) C 4 /100. RY*( 1) C 3 0.54 11.48 0.070 37. CR ( 1) C 4 /101. RY*( 2) C 3 0.81 11.32 0.085 37. CR ( 1) C 4 /144. RY*( 1) C 5 1.77 11.31 0.126 37. CR ( 1) C 4 /455. BD*( 1) C 2 - C 3 0.54 10.66 0.068 37. CR ( 1) C 4 /458. BD*( 1) C 3 - C 4 0.84 10.69 0.085 37. CR ( 1) C 4 /461. BD*( 1) C 4 - C 5 0.96 10.65 0.091 37. CR ( 1) C 4 /462. BD*( 1) C 4 - O 12 1.10 10.43 0.096 37. CR ( 1) C 4 /463. BD*( 1) C 5 - C 6 0.96 10.68 0.091 37. CR ( 1) C 4 /470. BD*( 1) C 11 - O 12 0.75 10.34 0.079 38. CR ( 1) C 5 /122. RY*( 1) C 4 1.67 11.35 0.123 38. CR ( 1) C 5 /123. RY*( 2) C 4 0.54 12.10 0.072 38. CR ( 1) C 5 /167. RY*( 2) C 6 1.58 11.31 0.119 38. CR ( 1) C 5 /458. BD*( 1) C 3 - C 4 0.98 10.69 0.092 38. CR ( 1) C 5 /461. BD*( 1) C 4 - C 5 0.97 10.65 0.092 38. CR ( 1) C 5 /463. BD*( 1) C 5 - C 6 0.84 10.68 0.085 38. CR ( 1) C 5 /465. BD*( 1) C 5 - O 10 1.08 10.43 0.096 38. CR ( 1) C 5 /466. BD*( 1) C 6 - C 7 0.52 10.65 0.067 38. CR ( 1) C 5 /469. BD*( 1) O 10 - C 11 0.76 10.34 0.079 39. CR ( 1) C 6 /145. RY*( 2) C 5 1.28 11.92 0.110 39. CR ( 1) C 6 /147. RY*( 4) C 5 0.96 11.74 0.095 39. CR ( 1) C 6 /189. RY*( 2) C 7 1.20 11.07 0.103 39. CR ( 1) C 6 /456. BD*( 1) C 2 - C 7 0.73 10.62 0.079 39. CR ( 1) C 6 /461. BD*( 1) C 4 - C 5 0.88 10.58 0.087 39. CR ( 1) C 6 /465. BD*( 1) C 5 - O 10 1.33 10.37 0.106 40. CR ( 1) C 7 / 78. RY*( 1) C 2 1.31 11.36 0.109 40. CR ( 1) C 7 / 79. RY*( 2) C 2 1.08 11.32 0.099 40. CR ( 1) C 7 /167. RY*( 2) C 6 1.09 11.24 0.099 40. CR ( 1) C 7 /210. RY*( 1) H 8 0.50 11.69 0.069 40. CR ( 1) C 7 /451. BD*( 1) C 1 - C 2 0.81 10.45 0.083 40. CR ( 1) C 7 /455. BD*( 1) C 2 - C 3 0.93 10.59 0.089 40. CR ( 1) C 7 /463. BD*( 1) C 5 - C 6 0.55 10.61 0.069 41. CR ( 1) O 10 /144. RY*( 1) C 5 1.77 20.18 0.169 41. CR ( 1) O 10 /145. RY*( 2) C 5 0.53 20.85 0.094 41. CR ( 1) O 10 /242. RY*( 1) C 11 1.13 19.85 0.134 41. CR ( 1) O 10 /463. BD*( 1) C 5 - C 6 0.52 19.55 0.090 42. CR ( 1) C 11 /287. RY*( 2) H 13 0.60 12.44 0.077 42. CR ( 1) C 11 /462. BD*( 1) C 4 - O 12 0.91 10.52 0.088 42. CR ( 1) C 11 /465. BD*( 1) C 5 - O 10 0.92 10.52 0.088 42. CR ( 1) C 11 /469. BD*( 1) O 10 - C 11 0.82 10.42 0.083 42. CR ( 1) C 11 /470. BD*( 1) C 11 - O 12 0.80 10.43 0.082 43. CR ( 1) O 12 /122. RY*( 1) C 4 1.87 20.22 0.174 43. CR ( 1) O 12 /242. RY*( 1) C 11 1.15 19.85 0.135 43. CR ( 1) O 12 /458. BD*( 1) C 3 - C 4 0.53 19.55 0.091 44. CR ( 1) O 16 / 57. RY*( 2) C 1 1.82 19.85 0.170 44. CR ( 1) O 16 /323. RY*( 1) C 17 1.15 19.74 0.134 45. CR ( 1) C 17 /350. RY*( 6) C 18 0.78 11.27 0.084 45. CR ( 1) C 17 /452. BD*( 1) C 1 - O 16 0.89 10.38 0.087 45. CR ( 1) C 17 /473. BD*( 1) O 16 - C 17 1.10 10.38 0.096 46. CR ( 1) C 18 /427. RY*( 2) H 24 0.60 12.27 0.076 46. CR ( 1) C 18 /453. BD*( 1) C 1 - N 19 0.53 10.40 0.067 46. CR ( 1) C 18 /480. BD*( 1) N 19 - C 20 0.74 10.42 0.078 47. CR ( 1) N 19 / 58. RY*( 3) C 1 1.06 15.35 0.114 47. CR ( 1) N 19 /348. RY*( 4) C 18 1.14 14.97 0.117 47. CR ( 1) N 19 /392. RY*( 4) C 20 0.50 15.15 0.078 48. CR ( 1) C 20 /412. RY*( 2) H 21 0.53 12.25 0.072 48. CR ( 1) C 20 /417. RY*( 2) H 22 0.54 12.26 0.073 48. CR ( 1) C 20 /453. BD*( 1) C 1 - N 19 0.63 10.40 0.073 48. CR ( 1) C 20 /477. BD*( 1) C 18 - N 19 0.66 10.40 0.074 49. LP ( 1) O 10 /144. RY*( 1) C 5 1.91 1.81 0.053 49. LP ( 1) O 10 /145. RY*( 2) C 5 1.31 2.49 0.051 49. LP ( 1) O 10 /242. RY*( 1) C 11 1.83 1.49 0.047 49. LP ( 1) O 10 /243. RY*( 2) C 11 0.92 1.69 0.036 49. LP ( 1) O 10 /461. BD*( 1) C 4 - C 5 3.27 1.15 0.055 49. LP ( 1) O 10 /470. BD*( 1) C 11 - O 12 2.88 0.85 0.044 49. LP ( 1) O 10 /471. BD*( 1) C 11 - H 13 0.98 0.96 0.027 50. LP ( 2) O 10 /146. RY*( 3) C 5 0.93 1.99 0.040 50. LP ( 2) O 10 /150. RY*( 7) C 5 0.51 1.76 0.028 50. LP ( 2) O 10 /245. RY*( 4) C 11 0.73 1.68 0.032 50. LP ( 2) O 10 /464. BD*( 2) C 5 - C 6 26.48 0.36 0.092 50. LP ( 2) O 10 /470. BD*( 1) C 11 - O 12 0.83 0.57 0.020 50. LP ( 2) O 10 /471. BD*( 1) C 11 - H 13 3.36 0.69 0.044 50. LP ( 2) O 10 /472. BD*( 1) C 11 - H 14 5.93 0.68 0.058 51. LP ( 1) O 12 /122. RY*( 1) C 4 2.05 1.86 0.056 51. LP ( 1) O 12 /123. RY*( 2) C 4 1.02 2.60 0.046 51. LP ( 1) O 12 /242. RY*( 1) C 11 1.89 1.49 0.048 51. LP ( 1) O 12 /243. RY*( 2) C 11 0.90 1.69 0.035 51. LP ( 1) O 12 /461. BD*( 1) C 4 - C 5 3.29 1.15 0.055 51. LP ( 1) O 12 /469. BD*( 1) O 10 - C 11 2.94 0.84 0.044 51. LP ( 1) O 12 /471. BD*( 1) C 11 - H 13 1.00 0.96 0.028 52. LP ( 2) O 12 /124. RY*( 3) C 4 1.08 1.94 0.042 52. LP ( 2) O 12 /244. RY*( 3) C 11 0.53 1.91 0.029 52. LP ( 2) O 12 /245. RY*( 4) C 11 0.64 1.68 0.030 52. LP ( 2) O 12 /459. BD*( 2) C 3 - C 4 25.32 0.36 0.090 52. LP ( 2) O 12 /469. BD*( 1) O 10 - C 11 0.88 0.57 0.020 52. LP ( 2) O 12 /471. BD*( 1) C 11 - H 13 3.40 0.69 0.045 52. LP ( 2) O 12 /472. BD*( 1) C 11 - H 14 6.07 0.68 0.059 53. LP ( 1) O 16 / 57. RY*( 2) C 1 3.17 1.49 0.062 53. LP ( 1) O 16 /323. RY*( 1) C 17 2.34 1.38 0.051 53. LP ( 1) O 16 /324. RY*( 2) C 17 0.52 1.52 0.025 53. LP ( 1) O 16 /453. BD*( 1) C 1 - N 19 1.64 0.90 0.034 53. LP ( 1) O 16 /474. BD*( 1) C 17 - C 18 2.37 0.93 0.042 53. LP ( 1) O 16 /475. BD*( 1) C 17 - H 26 0.53 0.95 0.020 53. LP ( 1) O 16 /476. BD*( 1) C 17 - H 27 0.63 0.95 0.022 54. LP ( 2) O 16 /325. RY*( 3) C 17 1.08 1.62 0.038 54. LP ( 2) O 16 /451. BD*( 1) C 1 - C 2 2.33 0.72 0.037 54. LP ( 2) O 16 /453. BD*( 1) C 1 - N 19 1.61 0.63 0.029 54. LP ( 2) O 16 /454. BD*( 1) C 1 - H 28 7.87 0.66 0.065 54. LP ( 2) O 16 /457. BD*( 2) C 2 - C 7 0.53 0.33 0.013 54. LP ( 2) O 16 /475. BD*( 1) C 17 - H 26 5.76 0.68 0.057 54. LP ( 2) O 16 /476. BD*( 1) C 17 - H 27 4.71 0.68 0.051 55. LP ( 1) N 19 / 58. RY*( 3) C 1 0.69 1.49 0.029 55. LP ( 1) N 19 / 61. RY*( 6) C 1 0.63 2.19 0.034 55. LP ( 1) N 19 /345. RY*( 1) C 18 0.71 1.53 0.030 55. LP ( 1) N 19 /347. RY*( 3) C 18 0.73 1.35 0.029 55. LP ( 1) N 19 /367. RY*( 1) N 19 0.93 1.04 0.029 55. LP ( 1) N 19 /389. RY*( 1) C 20 1.97 1.42 0.049 55. LP ( 1) N 19 /451. BD*( 1) C 1 - C 2 1.95 0.71 0.034 55. LP ( 1) N 19 /452. BD*( 1) C 1 - O 16 0.94 0.57 0.021 55. LP ( 1) N 19 /454. BD*( 1) C 1 - H 28 7.32 0.66 0.063 55. LP ( 1) N 19 /478. BD*( 1) C 18 - H 24 2.55 0.69 0.038 55. LP ( 1) N 19 /479. BD*( 1) C 18 - H 25 7.48 0.66 0.064 55. LP ( 1) N 19 /481. BD*( 1) C 20 - H 21 1.33 0.69 0.028 55. LP ( 1) N 19 /482. BD*( 1) C 20 - H 22 1.45 0.69 0.029 55. LP ( 1) N 19 /483. BD*( 1) C 20 - H 23 7.59 0.66 0.065 457. BD*( 2) C 2 - C 7 / 80. RY*( 3) C 2 0.87 0.73 0.054 457. BD*( 2) C 2 - C 7 /190. RY*( 3) C 7 2.21 0.50 0.071 457. BD*( 2) C 2 - C 7 /452. BD*( 1) C 1 - O 16 2.65 0.25 0.052 457. BD*( 2) C 2 - C 7 /453. BD*( 1) C 1 - N 19 1.38 0.30 0.041 459. BD*( 2) C 3 - C 4 /102. RY*( 3) C 3 1.79 0.66 0.074 459. BD*( 2) C 3 - C 4 /124. RY*( 3) C 4 0.50 1.58 0.060 464. BD*( 2) C 5 - C 6 /150. RY*( 7) C 5 0.51 1.40 0.056 464. BD*( 2) C 5 - C 6 /168. RY*( 3) C 6 0.52 1.36 0.055 464. BD*( 2) C 5 - C 6 /457. BD*( 2) C 2 - C 7 193.91 0.01 0.079 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C11H13NO3) 1. BD ( 1) C 1 - C 2 1.97210 -0.63470 466(v),456(g),458(v),100(v) 455(g),188(v),477(v),473(v) 367(v),453(g),301(v) 2. BD ( 1) C 1 - O 16 1.98616 -0.80375 480(v),457(v),324(v),456(v) 80(v) 3. BD ( 1) C 1 - N 19 1.97970 -0.70340 478(v),456(v),457(v),345(v) 482(v),79(v),390(v),391(v) 451(g),477(g),480(g),80(v) 4. BD ( 1) C 1 - H 28 1.98299 -0.50685 455(v),473(v) 5. BD ( 1) C 2 - C 3 1.96411 -0.67915 462(v),456(g),458(g),468(v) 56(v),122(v),451(g),460(g) 188(v),123(v),454(v),79(g) 119(g) 6. BD ( 1) C 2 - C 7 1.97367 -0.69835 455(g),466(g),460(v),467(v) 451(g),167(v),56(v),468(g) 100(v),166(v),453(v) 7. BD ( 2) C 2 - C 7 1.71158 -0.25052 464(v),459(v),452(v),453(v) 102(v) 8. BD ( 1) C 3 - C 4 1.97312 -0.72638 461(g),451(v),455(g),78(v) 470(v),465(v),462(g),460(g) 145(v),147(v) 9. BD ( 2) C 3 - C 4 1.69752 -0.26652 464(v),457(v),264(v),149(v) 10. BD ( 1) C 3 - H 15 1.97706 -0.51691 456(v),461(v),78(v),455(g) 458(g),123(v),122(v),462(v) 131(v) 11. BD ( 1) C 4 - C 5 1.97380 -0.71477 458(g),463(g),460(v),467(v) 101(v),166(v),167(v),265(v) 220(v) 12. BD ( 1) C 4 - O 12 1.98622 -0.88885 463(v),469(v),458(g),242(v) 455(v),465(v) 13. BD ( 1) C 5 - C 6 1.97395 -0.72818 461(g),466(g),468(v),189(v) 469(v),462(v),465(g),467(g) 188(v),123(v) 14. BD ( 2) C 5 - C 6 1.70436 -0.26945 459(v),457(v),190(v),221(v) 127(v) 15. BD ( 1) C 5 - O 10 1.98663 -0.89416 458(v),470(v),463(g),242(v) 466(v),462(v) 16. BD ( 1) C 6 - C 7 1.97043 -0.68763 465(v),451(v),456(g),463(g) 79(v),144(v),467(g),145(v) 468(g),78(v) 17. BD ( 1) C 6 - H 9 1.97839 -0.52462 461(v),456(v),188(v),466(g) 463(g),145(v),144(v),193(v) 465(v),156(v),151(v) 18. BD ( 1) C 7 - H 8 1.97704 -0.51290 455(v),463(v),78(v),166(v) 456(g),82(v) 19. BD ( 1) O 10 - C 11 1.98856 -0.81816 463(v),144(v),145(v),470(g) 20. BD ( 1) C 11 - O 12 1.98869 -0.81966 458(v),122(v),123(v),469(g) 21. BD ( 1) C 11 - H 13 1.99036 -0.55846 465(v),462(v) 22. BD ( 1) C 11 - H 14 1.99216 -0.55387 465(v),462(v),264(v) 23. BD ( 1) O 16 - C 17 1.98681 -0.78040 453(v),451(v),478(v),477(v) 57(v) 24. BD ( 1) C 17 - C 18 1.98678 -0.62020 480(v),58(r),451(r),478(g) 25. BD ( 1) C 17 - H 26 1.98722 -0.51021 479(v),452(v),478(v) 26. BD ( 1) C 17 - H 27 1.98699 -0.51445 452(v),477(v),479(v),302(v) 27. BD ( 1) C 18 - N 19 1.97725 -0.69939 451(v),452(v),473(v),481(v) 476(v),57(v),391(v),390(v) 453(g),480(g) 28. BD ( 1) C 18 - H 24 1.98187 -0.51726 453(v),473(v),475(v),326(v) 29. BD ( 1) C 18 - H 25 1.98714 -0.51106 475(v),367(v),476(v),324(v) 30. BD ( 1) N 19 - C 20 1.98389 -0.71603 56(v),452(v),474(v),346(v) 477(g),453(g) 31. BD ( 1) C 20 - H 21 1.98993 -0.51225 477(v) 32. BD ( 1) C 20 - H 22 1.99032 -0.51323 453(v) 33. BD ( 1) C 20 - H 23 1.99424 -0.51219 367(v) 34. CR ( 1) C 1 1.99905 -10.12202 78(v),452(g),473(v),480(v) 455(v),456(v),477(v) 35. CR ( 1) C 2 1.99897 -10.03193 189(v),101(v),59(v),466(v) 458(v) 36. CR ( 1) C 3 1.99892 -10.02633 79(v),123(v),462(v),461(v) 456(v),125(v),451(v) 37. CR ( 1) C 4 1.99865 -10.09800 144(v),462(g),461(g),463(v) 458(g),101(v),470(v),455(v) 100(v) 38. CR ( 1) C 5 1.99865 -10.09961 122(v),167(v),465(g),458(v) 461(g),463(g),469(v),123(v) 466(v) 39. CR ( 1) C 6 1.99904 -10.03294 465(v),145(v),189(v),147(v) 461(v),456(v) 40. CR ( 1) C 7 1.99907 -10.02890 78(v),167(v),79(v),455(v) 451(v),463(v),210(v) 41. CR ( 1) O 10 1.99974 -18.96676 144(v),242(v),145(v),463(v) 42. CR ( 1) C 11 1.99930 -10.18417 465(v),462(v),469(g),470(g) 287(v) 43. CR ( 1) O 12 1.99974 -18.96534 122(v),242(v),458(v) 44. CR ( 1) O 16 1.99977 -18.92349 57(v),323(v) 45. CR ( 1) C 17 1.99922 -10.09258 473(g),452(v),350(v) 46. CR ( 1) C 18 1.99929 -10.06498 480(v),427(v),453(v) 47. CR ( 1) N 19 1.99940 -14.14741 348(v),58(v),392(v) 48. CR ( 1) C 20 1.99934 -10.05611 477(v),453(v),417(v),412(v) 49. LP ( 1) O 10 1.96474 -0.60312 461(v),470(v),144(v),242(v) 145(v),471(v),243(v) 50. LP ( 2) O 10 1.86100 -0.33179 464(v),472(v),471(v),146(v) 470(v),245(v),150(v) 51. LP ( 1) O 12 1.96420 -0.60216 461(v),469(v),122(v),242(v) 123(v),471(v),243(v) 52. LP ( 2) O 12 1.86415 -0.33032 459(v),472(v),471(v),124(v) 469(v),245(v),244(v) 53. LP ( 1) O 16 1.96920 -0.56280 57(v),474(v),323(v),453(v) 476(v),475(v),324(v) 54. LP ( 2) O 16 1.92358 -0.29057 454(v),475(v),476(v),451(v) 453(v),325(v),457(r) 55. LP ( 1) N 19 1.87939 -0.28687 483(v),479(v),454(v),478(v) 389(v),451(v),482(v),481(v) 367(g),452(v),347(v),345(v) 58(v),61(v) 56. RY*( 1) C 1 0.00748 1.10349 57. RY*( 2) C 1 0.00523 0.92393 58. RY*( 3) C 1 0.00354 1.20310 59. RY*( 4) C 1 0.00211 1.40116 60. RY*( 5) C 1 0.00106 1.88363 61. RY*( 6) C 1 0.00097 1.90786 62. RY*( 7) C 1 0.00066 2.01048 63. RY*( 8) C 1 0.00048 2.48887 64. RY*( 9) C 1 0.00037 1.95361 65. RY*( 10) C 1 0.00021 3.10821 66. RY*( 11) C 1 0.00016 2.15027 67. RY*( 12) C 1 0.00010 2.38365 68. RY*( 13) C 1 0.00009 2.86962 69. RY*( 14) C 1 0.00006 2.51846 70. RY*( 15) C 1 0.00004 2.07013 71. RY*( 16) C 1 0.00002 3.17539 72. RY*( 17) C 1 0.00002 2.34914 73. RY*( 18) C 1 0.00002 3.94716 74. RY*( 19) C 1 0.00002 3.89008 75. RY*( 20) C 1 0.00000 3.30493 76. RY*( 21) C 1 0.00000 2.43902 77. RY*( 22) C 1 0.00000 17.18861 78. RY*( 1) C 2 0.00730 1.33495 79. RY*( 2) C 2 0.00365 1.29562 80. RY*( 3) C 2 0.00288 0.76651 81. RY*( 4) C 2 0.00135 1.07357 82. RY*( 5) C 2 0.00067 3.07966 83. RY*( 6) C 2 0.00059 2.64641 84. RY*( 7) C 2 0.00055 3.02057 85. RY*( 8) C 2 0.00032 1.70331 86. RY*( 9) C 2 0.00026 2.60165 87. RY*( 10) C 2 0.00012 1.43050 88. RY*( 11) C 2 0.00010 2.72518 89. RY*( 12) C 2 0.00009 2.78816 90. RY*( 13) C 2 0.00006 1.57714 91. RY*( 14) C 2 0.00005 4.01372 92. RY*( 15) C 2 0.00003 2.33305 93. RY*( 16) C 2 0.00002 3.24568 94. RY*( 17) C 2 0.00003 2.70292 95. RY*( 18) C 2 0.00002 4.53241 96. RY*( 19) C 2 0.00000 3.02477 97. RY*( 20) C 2 0.00001 1.71582 98. RY*( 21) C 2 0.00001 15.88701 99. RY*( 22) C 2 0.00000 3.31207 100. RY*( 1) C 3 0.00506 1.38181 101. RY*( 2) C 3 0.00382 1.21869 102. RY*( 3) C 3 0.00151 0.68732 103. RY*( 4) C 3 0.00097 2.63093 104. RY*( 5) C 3 0.00053 1.99740 105. RY*( 6) C 3 0.00040 1.70573 106. RY*( 7) C 3 0.00031 2.63319 107. RY*( 8) C 3 0.00021 1.51008 108. RY*( 9) C 3 0.00014 3.25396 109. RY*( 10) C 3 0.00009 2.26412 110. RY*( 11) C 3 0.00007 1.90123 111. RY*( 12) C 3 0.00007 1.49076 112. RY*( 13) C 3 0.00005 3.62687 113. RY*( 14) C 3 0.00003 2.91876 114. RY*( 15) C 3 0.00003 1.90110 115. RY*( 16) C 3 0.00002 3.64030 116. RY*( 17) C 3 0.00002 1.44947 117. RY*( 18) C 3 0.00000 3.48233 118. RY*( 19) C 3 0.00001 2.40377 119. RY*( 20) C 3 0.00000 16.92332 120. RY*( 21) C 3 0.00001 2.59182 121. RY*( 22) C 3 0.00000 3.44257 122. RY*( 1) C 4 0.00504 1.25488 123. RY*( 2) C 4 0.00334 1.99812 124. RY*( 3) C 4 0.00194 1.60891 125. RY*( 4) C 4 0.00164 1.81335 126. RY*( 5) C 4 0.00068 2.34669 127. RY*( 6) C 4 0.00066 1.37107 128. RY*( 7) C 4 0.00043 1.86111 129. RY*( 8) C 4 0.00032 3.25436 130. RY*( 9) C 4 0.00023 2.37124 131. RY*( 10) C 4 0.00019 3.17508 132. RY*( 11) C 4 0.00011 2.94890 133. RY*( 12) C 4 0.00007 2.40533 134. RY*( 13) C 4 0.00007 3.62935 135. RY*( 14) C 4 0.00007 4.27251 136. RY*( 15) C 4 0.00004 2.94596 137. RY*( 16) C 4 0.00001 1.52486 138. RY*( 17) C 4 0.00001 1.99536 139. RY*( 18) C 4 0.00001 2.09892 140. RY*( 19) C 4 0.00001 1.48057 141. RY*( 20) C 4 0.00001 5.70628 142. RY*( 21) C 4 0.00001 11.35582 143. RY*( 22) C 4 0.00000 3.46364 144. RY*( 1) C 5 0.00521 1.21034 145. RY*( 2) C 5 0.00338 1.88361 146. RY*( 3) C 5 0.00192 1.65653 147. RY*( 4) C 5 0.00187 1.70677 148. RY*( 5) C 5 0.00082 2.20237 149. RY*( 6) C 5 0.00058 2.11183 150. RY*( 7) C 5 0.00047 1.42383 151. RY*( 8) C 5 0.00033 2.99009 152. RY*( 9) C 5 0.00022 2.16574 153. RY*( 10) C 5 0.00017 3.32307 154. RY*( 11) C 5 0.00011 2.64879 155. RY*( 12) C 5 0.00007 3.90800 156. RY*( 13) C 5 0.00005 3.34987 157. RY*( 14) C 5 0.00005 2.86239 158. RY*( 15) C 5 0.00003 3.09342 159. RY*( 16) C 5 0.00000 2.30424 160. RY*( 17) C 5 0.00001 0.76751 161. RY*( 18) C 5 0.00001 5.30206 162. RY*( 19) C 5 0.00001 1.22253 163. RY*( 20) C 5 0.00000 2.75560 164. RY*( 21) C 5 0.00001 12.35005 165. RY*( 22) C 5 0.00000 3.51568 166. RY*( 1) C 6 0.00512 1.37225 167. RY*( 2) C 6 0.00246 1.21386 168. RY*( 3) C 6 0.00096 1.38245 169. RY*( 4) C 6 0.00092 1.38932 170. RY*( 5) C 6 0.00060 1.85397 171. RY*( 6) C 6 0.00023 2.35000 172. RY*( 7) C 6 0.00019 1.87631 173. RY*( 8) C 6 0.00017 2.72162 174. RY*( 9) C 6 0.00009 1.32226 175. RY*( 10) C 6 0.00009 1.80714 176. RY*( 11) C 6 0.00007 1.57183 177. RY*( 12) C 6 0.00006 3.91998 178. RY*( 13) C 6 0.00003 2.13898 179. RY*( 14) C 6 0.00002 1.55965 180. RY*( 15) C 6 0.00002 1.71583 181. RY*( 16) C 6 0.00002 1.72303 182. RY*( 17) C 6 0.00001 2.59880 183. RY*( 18) C 6 0.00000 3.32567 184. RY*( 19) C 6 0.00000 18.84792 185. RY*( 20) C 6 0.00000 2.72776 186. RY*( 21) C 6 0.00001 2.40884 187. RY*( 22) C 6 0.00000 3.44843 188. RY*( 1) C 7 0.00567 1.36284 189. RY*( 2) C 7 0.00217 1.03467 190. RY*( 3) C 7 0.00114 0.54052 191. RY*( 4) C 7 0.00069 1.96510 192. RY*( 5) C 7 0.00060 2.02081 193. RY*( 6) C 7 0.00046 1.83604 194. RY*( 7) C 7 0.00031 1.89314 195. RY*( 8) C 7 0.00016 2.98361 196. RY*( 9) C 7 0.00011 1.23931 197. RY*( 10) C 7 0.00007 1.36386 198. RY*( 11) C 7 0.00007 2.53299 199. RY*( 12) C 7 0.00005 2.55641 200. RY*( 13) C 7 0.00004 3.55980 201. RY*( 14) C 7 0.00003 2.76692 202. RY*( 15) C 7 0.00002 1.98738 203. RY*( 16) C 7 0.00001 1.79906 204. RY*( 17) C 7 0.00001 2.86579 205. RY*( 18) C 7 0.00000 3.41658 206. RY*( 19) C 7 0.00001 3.28722 207. RY*( 20) C 7 0.00001 3.08080 208. RY*( 21) C 7 0.00001 15.92924 209. RY*( 22) C 7 0.00000 3.53477 210. RY*( 1) H 8 0.00074 1.66499 211. RY*( 2) H 8 0.00022 1.97098 212. RY*( 3) H 8 0.00017 1.87666 213. RY*( 4) H 8 0.00005 2.57607 214. RY*( 5) H 8 0.00003 2.63914 215. RY*( 1) H 9 0.00084 1.33777 216. RY*( 2) H 9 0.00023 1.97325 217. RY*( 3) H 9 0.00018 1.82235 218. RY*( 4) H 9 0.00005 2.74130 219. RY*( 5) H 9 0.00003 2.63205 220. RY*( 1) O 10 0.00258 0.71846 221. RY*( 2) O 10 0.00250 1.21157 222. RY*( 3) O 10 0.00082 1.75959 223. RY*( 4) O 10 0.00066 0.95896 224. RY*( 5) O 10 0.00053 1.21236 225. RY*( 6) O 10 0.00022 1.35904 226. RY*( 7) O 10 0.00018 1.63774 227. RY*( 8) O 10 0.00011 3.27743 228. RY*( 9) O 10 0.00006 2.59367 229. RY*( 10) O 10 0.00005 2.61512 230. RY*( 11) O 10 0.00002 3.76867 231. RY*( 12) O 10 0.00003 3.60816 232. RY*( 13) O 10 0.00001 4.75636 233. RY*( 14) O 10 0.00000 6.24637 234. RY*( 15) O 10 0.00000 49.31143 235. RY*( 16) O 10 0.00000 5.50353 236. RY*( 17) O 10 0.00001 2.01676 237. RY*( 18) O 10 0.00000 6.40474 238. RY*( 19) O 10 0.00001 1.31126 239. RY*( 20) O 10 0.00000 5.73459 240. RY*( 21) O 10 0.00000 4.84878 241. RY*( 22) O 10 0.00000 6.31225 242. RY*( 1) C 11 0.00549 0.88697 243. RY*( 2) C 11 0.00293 1.08731 244. RY*( 3) C 11 0.00185 1.58294 245. RY*( 4) C 11 0.00132 1.34920 246. RY*( 5) C 11 0.00096 1.03886 247. RY*( 6) C 11 0.00049 1.56798 248. RY*( 7) C 11 0.00032 2.02418 249. RY*( 8) C 11 0.00032 2.15491 250. RY*( 9) C 11 0.00004 2.52895 251. RY*( 10) C 11 0.00001 0.97546 252. RY*( 11) C 11 0.00000 0.79899 253. RY*( 12) C 11 0.00001 2.53463 254. RY*( 13) C 11 0.00001 1.15227 255. RY*( 14) C 11 0.00000 2.16357 256. RY*( 15) C 11 0.00000 2.36054 257. RY*( 16) C 11 0.00001 3.10389 258. RY*( 17) C 11 0.00000 22.52025 259. RY*( 18) C 11 0.00001 2.99534 260. RY*( 19) C 11 0.00001 1.01437 261. RY*( 20) C 11 0.00000 2.53039 262. RY*( 21) C 11 0.00001 2.54365 263. RY*( 22) C 11 0.00000 2.71919 264. RY*( 1) O 12 0.00263 1.14530 265. RY*( 2) O 12 0.00203 0.77652 266. RY*( 3) O 12 0.00087 1.60906 267. RY*( 4) O 12 0.00063 1.15424 268. RY*( 5) O 12 0.00037 1.09196 269. RY*( 6) O 12 0.00020 1.77842 270. RY*( 7) O 12 0.00020 1.27108 271. RY*( 8) O 12 0.00011 3.51711 272. RY*( 9) O 12 0.00009 2.32099 273. RY*( 10) O 12 0.00003 2.99176 274. RY*( 11) O 12 0.00003 1.72937 275. RY*( 12) O 12 0.00002 2.12799 276. RY*( 13) O 12 0.00002 4.06657 277. RY*( 14) O 12 0.00002 4.04328 278. RY*( 15) O 12 0.00000 49.35120 279. RY*( 16) O 12 0.00000 4.92526 280. RY*( 17) O 12 0.00000 4.90130 281. RY*( 18) O 12 0.00000 6.68352 282. RY*( 19) O 12 0.00000 2.58853 283. RY*( 20) O 12 0.00000 6.26887 284. RY*( 21) O 12 0.00000 6.29422 285. RY*( 22) O 12 0.00000 6.63879 286. RY*( 1) H 13 0.00087 0.51241 287. RY*( 2) H 13 0.00020 2.26038 288. RY*( 3) H 13 0.00008 2.19221 289. RY*( 4) H 13 0.00005 2.20167 290. RY*( 5) H 13 0.00002 2.89109 291. RY*( 1) H 14 0.00161 0.65260 292. RY*( 2) H 14 0.00022 2.11864 293. RY*( 3) H 14 0.00008 2.19965 294. RY*( 4) H 14 0.00005 2.19555 295. RY*( 5) H 14 0.00005 2.85149 296. RY*( 1) H 15 0.00419 0.64874 297. RY*( 2) H 15 0.00036 2.34926 298. RY*( 3) H 15 0.00022 2.04590 299. RY*( 4) H 15 0.00004 2.90487 300. RY*( 5) H 15 0.00004 2.73544 301. RY*( 1) O 16 0.00279 0.69154 302. RY*( 2) O 16 0.00258 1.06893 303. RY*( 3) O 16 0.00107 1.40399 304. RY*( 4) O 16 0.00087 0.90504 305. RY*( 5) O 16 0.00042 0.94703 306. RY*( 6) O 16 0.00026 1.27951 307. RY*( 7) O 16 0.00018 1.83070 308. RY*( 8) O 16 0.00011 3.04134 309. RY*( 9) O 16 0.00008 1.59033 310. RY*( 10) O 16 0.00006 2.47051 311. RY*( 11) O 16 0.00004 4.63160 312. RY*( 12) O 16 0.00003 2.83216 313. RY*( 13) O 16 0.00001 4.87047 314. RY*( 14) O 16 0.00001 2.57380 315. RY*( 15) O 16 0.00000 49.41503 316. RY*( 16) O 16 0.00000 6.57154 317. RY*( 17) O 16 0.00001 4.70140 318. RY*( 18) O 16 0.00000 6.04499 319. RY*( 19) O 16 0.00001 3.97459 320. RY*( 20) O 16 0.00001 4.39381 321. RY*( 21) O 16 0.00000 6.48076 322. RY*( 22) O 16 0.00000 6.12595 323. RY*( 1) C 17 0.00394 0.81490 324. RY*( 2) C 17 0.00239 0.95986 325. RY*( 3) C 17 0.00191 1.33342 326. RY*( 4) C 17 0.00106 1.22677 327. RY*( 5) C 17 0.00041 1.73708 328. RY*( 6) C 17 0.00033 1.45194 329. RY*( 7) C 17 0.00022 1.95380 330. RY*( 8) C 17 0.00017 2.36344 331. RY*( 9) C 17 0.00008 2.39879 332. RY*( 10) C 17 0.00005 2.65971 333. RY*( 11) C 17 0.00004 1.69502 334. RY*( 12) C 17 0.00001 2.51218 335. RY*( 13) C 17 0.00001 2.60537 336. RY*( 14) C 17 0.00001 0.88967 337. RY*( 15) C 17 0.00001 2.13994 338. RY*( 16) C 17 0.00001 2.85210 339. RY*( 17) C 17 0.00001 1.94703 340. RY*( 18) C 17 0.00000 2.95340 341. RY*( 19) C 17 0.00001 2.22389 342. RY*( 20) C 17 0.00001 2.60372 343. RY*( 21) C 17 0.00000 21.79207 344. RY*( 22) C 17 0.00000 0.84901 345. RY*( 1) C 18 0.00267 1.24577 346. RY*( 2) C 18 0.00216 1.06101 347. RY*( 3) C 18 0.00161 1.05846 348. RY*( 4) C 18 0.00092 0.82037 349. RY*( 5) C 18 0.00047 1.34693 350. RY*( 6) C 18 0.00038 1.17566 351. RY*( 7) C 18 0.00020 2.34595 352. RY*( 8) C 18 0.00016 2.15171 353. RY*( 9) C 18 0.00011 2.18672 354. RY*( 10) C 18 0.00008 1.38405 355. RY*( 11) C 18 0.00004 3.47161 356. RY*( 12) C 18 0.00004 1.11602 357. RY*( 13) C 18 0.00001 2.19141 358. RY*( 14) C 18 0.00001 2.40101 359. RY*( 15) C 18 0.00000 3.47604 360. RY*( 16) C 18 0.00001 2.73208 361. RY*( 17) C 18 0.00000 2.81368 362. RY*( 18) C 18 0.00001 3.17440 363. RY*( 19) C 18 0.00001 1.56509 364. RY*( 20) C 18 0.00000 3.29918 365. RY*( 21) C 18 0.00001 1.69759 366. RY*( 22) C 18 0.00000 19.96419 367. RY*( 1) N 19 0.00830 0.74876 368. RY*( 2) N 19 0.00202 1.09431 369. RY*( 3) N 19 0.00178 1.06314 370. RY*( 4) N 19 0.00102 1.09705 371. RY*( 5) N 19 0.00086 1.26734 372. RY*( 6) N 19 0.00056 1.22290 373. RY*( 7) N 19 0.00037 1.60102 374. RY*( 8) N 19 0.00024 3.02568 375. RY*( 9) N 19 0.00019 2.38312 376. RY*( 10) N 19 0.00014 1.90304 377. RY*( 11) N 19 0.00012 3.69777 378. RY*( 12) N 19 0.00009 2.66975 379. RY*( 13) N 19 0.00009 2.87658 380. RY*( 14) N 19 0.00005 2.85890 381. RY*( 15) N 19 0.00003 2.81352 382. RY*( 16) N 19 0.00002 3.96705 383. RY*( 17) N 19 0.00000 3.60116 384. RY*( 18) N 19 0.00001 4.44605 385. RY*( 19) N 19 0.00001 3.75156 386. RY*( 20) N 19 0.00001 4.81832 387. RY*( 21) N 19 0.00001 3.08897 388. RY*( 22) N 19 0.00000 34.85118 389. RY*( 1) C 20 0.00224 1.13267 390. RY*( 2) C 20 0.00201 0.89209 391. RY*( 3) C 20 0.00116 1.06389 392. RY*( 4) C 20 0.00051 1.00248 393. RY*( 5) C 20 0.00020 0.99865 394. RY*( 6) C 20 0.00018 1.19746 395. RY*( 7) C 20 0.00010 1.44745 396. RY*( 8) C 20 0.00008 1.20797 397. RY*( 9) C 20 0.00005 1.61960 398. RY*( 10) C 20 0.00004 1.42516 399. RY*( 11) C 20 0.00001 3.18760 400. RY*( 12) C 20 0.00001 2.21282 401. RY*( 13) C 20 0.00001 1.56120 402. RY*( 14) C 20 0.00001 2.74687 403. RY*( 15) C 20 0.00000 22.22857 404. RY*( 16) C 20 0.00001 3.25422 405. RY*( 17) C 20 0.00001 1.09530 406. RY*( 18) C 20 0.00000 3.38783 407. RY*( 19) C 20 0.00001 2.64637 408. RY*( 20) C 20 0.00000 3.16128 409. RY*( 21) C 20 0.00001 1.45632 410. RY*( 22) C 20 0.00001 2.52787 411. RY*( 1) H 21 0.00063 0.68644 412. RY*( 2) H 21 0.00024 2.19727 413. RY*( 3) H 21 0.00010 1.98892 414. RY*( 4) H 21 0.00007 2.38697 415. RY*( 5) H 21 0.00003 2.62182 416. RY*( 1) H 22 0.00060 0.63371 417. RY*( 2) H 22 0.00020 2.20564 418. RY*( 3) H 22 0.00011 1.97299 419. RY*( 4) H 22 0.00006 2.61768 420. RY*( 5) H 22 0.00004 2.41204 421. RY*( 1) H 23 0.00230 0.85379 422. RY*( 2) H 23 0.00023 1.98570 423. RY*( 3) H 23 0.00012 2.21053 424. RY*( 4) H 23 0.00010 1.96522 425. RY*( 5) H 23 0.00004 2.76175 426. RY*( 1) H 24 0.00097 0.62769 427. RY*( 2) H 24 0.00034 2.20207 428. RY*( 3) H 24 0.00010 2.20125 429. RY*( 4) H 24 0.00006 2.25518 430. RY*( 5) H 24 0.00005 2.91703 431. RY*( 1) H 25 0.00216 1.04523 432. RY*( 2) H 25 0.00027 1.87215 433. RY*( 3) H 25 0.00012 2.32217 434. RY*( 4) H 25 0.00007 2.16405 435. RY*( 5) H 25 0.00005 2.84690 436. RY*( 1) H 26 0.00130 0.85976 437. RY*( 2) H 26 0.00038 2.01790 438. RY*( 3) H 26 0.00010 2.18377 439. RY*( 4) H 26 0.00005 2.95746 440. RY*( 5) H 26 0.00005 2.21465 441. RY*( 1) H 27 0.00118 0.61911 442. RY*( 2) H 27 0.00030 2.17888 443. RY*( 3) H 27 0.00009 2.18818 444. RY*( 4) H 27 0.00005 2.23063 445. RY*( 5) H 27 0.00003 2.95059 446. RY*( 1) H 28 0.00261 0.61473 447. RY*( 2) H 28 0.00022 2.29541 448. RY*( 3) H 28 0.00012 2.57612 449. RY*( 4) H 28 0.00006 3.03256 450. RY*( 5) H 28 0.00007 2.45192 451. BD*( 1) C 1 - C 2 0.03574 0.42457 452. BD*( 1) C 1 - O 16 0.04442 0.28608 453. BD*( 1) C 1 - N 19 0.04218 0.33997 454. BD*( 1) C 1 - H 28 0.05242 0.37417 455. BD*( 1) C 2 - C 3 0.02352 0.55914 456. BD*( 1) C 2 - C 7 0.02073 0.58317 457. BD*( 2) C 2 - C 7 0.34410 0.03934 459(v),464(v),452(v),190(g) 453(v),80(g) 458. BD*( 1) C 3 - C 4 0.01965 0.58943 459. BD*( 2) C 3 - C 4 0.34458 0.03081 464(v),457(v),102(g),124(g) 460. BD*( 1) C 3 - H 15 0.01513 0.43922 461. BD*( 1) C 4 - C 5 0.03879 0.55089 462. BD*( 1) C 4 - O 12 0.02955 0.33250 463. BD*( 1) C 5 - C 6 0.02090 0.57987 464. BD*( 2) C 5 - C 6 0.36590 0.02497 459(v),457(v),168(g),150(g) 465. BD*( 1) C 5 - O 10 0.02926 0.33416 466. BD*( 1) C 6 - C 7 0.01208 0.55424 467. BD*( 1) C 6 - H 9 0.01332 0.42397 468. BD*( 1) C 7 - H 8 0.01437 0.43733 469. BD*( 1) O 10 - C 11 0.02989 0.23938 470. BD*( 1) C 11 - O 12 0.02883 0.24264 471. BD*( 1) C 11 - H 13 0.02525 0.36013 472. BD*( 1) C 11 - H 14 0.03750 0.34939 473. BD*( 1) O 16 - C 17 0.01798 0.28606 474. BD*( 1) C 17 - C 18 0.01638 0.36700 475. BD*( 1) C 17 - H 26 0.02485 0.39191 476. BD*( 1) C 17 - H 27 0.02049 0.39200 477. BD*( 1) C 18 - N 19 0.01838 0.34812 478. BD*( 1) C 18 - H 24 0.01498 0.40063 479. BD*( 1) C 18 - H 25 0.03439 0.37735 480. BD*( 1) N 19 - C 20 0.01295 0.35825 481. BD*( 1) C 20 - H 21 0.00833 0.40571 482. BD*( 1) C 20 - H 22 0.00832 0.39978 483. BD*( 1) C 20 - H 23 0.02656 0.37769 ------------------------------- Total Lewis 107.99546 ( 98.1777%) Valence non-Lewis 1.79171 ( 1.6288%) Rydberg non-Lewis 0.21283 ( 0.1935%) ------------------------------- Total unit 1 110.00000 (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)\C11H13N1O3\ANZOVINO\03-Ju n-2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C11H13 O3N piperonal O-NMe acetal conformer 3\\0,1\C\C,1,1.507900563\C,2,1.40 7146651,1,119.4483486\C,3,1.371125417,2,117.0797101,1,-179.5579064,0\C ,4,1.390173618,3,122.1994572,2,0.09900079,0\C,5,1.37343629,4,121.78256 8,3,0.07815949,0\C,6,1.404202463,5,116.6097524,4,-0.14014442,0\H,7,1.0 83735246,6,118.9814367,5,179.8848305,0\H,6,1.081851385,5,121.5689643,4 ,179.5815404,0\O,5,1.373652044,6,128.5145944,7,-178.1863645,0\C,10,1.4 33256843,5,105.4147523,6,-172.484055,0\O,4,1.37645858,5,109.4453624,6, -178.2908134,0\H,11,1.089246534,12,109.47122063,4,133.8291487,0\H,11,1 .096171077,12,109.4519474,4,-103.5679902,0\H,3,1.081214358,4,122.01893 51,5,-179.951723,0\O,1,1.428368302,2,110.8419257,3,64.38940721,0\C,16, 1.435942842,1,109.0030968,2,-142.8497117,0\C,17,1.525062037,16,104.762 5981,1,-5.15289112,0\N,18,1.458200413,17,101.380493,16,27.97317889,0\C ,19,1.451789255,18,114.6841516,17,-165.5518364,0\H,20,1.090709952,19,1 09.792046,18,179.2530788,0\H,20,1.091234718,19,109.533374,18,-62.17441 021,0\H,20,1.104016885,19,112.6267698,18,58.36238196,0\H,18,1.09164071 2,17,113.1764208,16,147.1362182,0\H,18,1.104240063,17,110.8593453,16,- 90.89828321,0\H,17,1.093468004,16,108.7356234,1,114.5778227,0\H,17,1.0 92117667,16,109.3150618,1,-126.458314,0\H,1,1.107633877,2,108.6426221, 3,-176.6576183,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-707.5843249\R MSD=4.951e-09\Dipole=0.0479627,0.7174205,-0.2469335\Quadrupole=-1.5326 419,-5.5814096,7.1140516,-0.5446759,1.2406309,-1.1324535\PG=C01 [X(C11 H13N1O3)]\\@ The archive entry for this job was punched. IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 0 hours 15 minutes 54.6 seconds. Elapsed time: 0 days 0 hours 15 minutes 58.4 seconds. File lengths (MBytes): RWF= 123 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 3 11:30:14 2026.