Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385312/Gau-500813.inp" -scrdir="/scratch/webmo-1704971/385312/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 500814. 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 30-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------------------------ C7H13O2N 1,4-conjugate addition zwitterion ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 N 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 H 11 B11 10 A10 9 D9 0 H 11 B12 10 A11 9 D10 0 H 11 B13 10 A12 9 D11 0 C 10 B14 11 A13 12 D12 0 H 15 B15 10 A14 11 D13 0 H 15 B16 10 A15 11 D14 0 H 15 B17 10 A16 11 D15 0 H 10 B18 11 A17 12 D16 0 H 9 B19 10 A18 11 D17 0 O 7 B20 8 A19 9 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.51512 B2 1.09296 B3 1.09208 B4 1.09184 B5 1.43882 B6 1.37146 B7 1.43742 B8 1.305 B9 1.53087 B10 1.48851 B11 1.08746 B12 1.0889 B13 1.09012 B14 1.4893 B15 1.08745 B16 1.09019 B17 1.08889 B18 1.02698 B19 1.09018 B20 1.21879 B21 1.09217 B22 1.09236 A1 109.91959 A2 110.99569 A3 110.95397 A4 107.60284 A5 115.64875 A6 112.16026 A7 124.37505 A8 115.43043 A9 112.79049 A10 107.9898 A11 108.59871 A12 110.17688 A13 112.74155 A14 107.92792 A15 110.17353 A16 108.58535 A17 109.38361 A18 109.65779 A19 125.62783 A20 111.72855 A21 111.64523 D1 119.76256 D2 -119.81115 D3 179.99734 D4 -178.1939 D5 173.74047 D6 94.49591 D7 176.43498 D8 116.72105 D9 -55.95235 D10 62.77883 D11 -176.91803 D12 175.26324 D13 -175.3872 D14 -54.40849 D15 65.92901 D16 53.53036 D17 -64.4074 D18 -89.78365 D19 60.27281 D20 -60.01514 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 1.515120 3 1 0 1.027567 0.000000 1.887491 4 1 0 -0.506124 0.885083 1.906410 5 1 0 -0.506904 -0.884705 1.905581 6 8 0 -1.371453 -0.000064 -0.435125 7 6 0 -1.563596 -0.039038 -1.792501 8 6 0 -2.951130 -0.181530 -2.139818 9 6 0 -3.747741 0.814686 -2.415473 10 7 0 -5.165234 0.424332 -2.841957 11 6 0 -6.206283 0.908351 -1.894542 12 1 0 -5.963089 0.527890 -0.905264 13 1 0 -6.185148 1.996974 -1.881838 14 1 0 -7.190922 0.561630 -2.208609 15 6 0 -5.457134 0.792328 -4.255246 16 1 0 -4.697969 0.333478 -4.884261 17 1 0 -6.451725 0.445493 -4.536321 18 1 0 -5.402978 1.875730 -4.350044 19 1 0 -5.085378 -0.596863 -2.768006 20 1 0 -3.644077 1.899715 -2.436722 21 8 0 -0.632043 -0.032644 -2.578385 22 1 0 0.503093 -0.881044 -0.404330 23 1 0 0.507434 0.879438 -0.402926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515120 0.000000 3 H 2.149073 1.092956 0.000000 4 H 2.161928 1.092081 1.770858 0.000000 5 H 2.161225 1.091840 1.771336 1.769789 0.000000 6 O 1.438825 2.384185 3.339138 2.648597 2.647441 7 C 2.378953 3.658786 4.500888 3.956538 3.937965 8 C 3.649787 4.701137 5.664115 4.846409 4.778488 9 C 4.532525 5.491706 6.479412 5.402935 5.662373 10 N 5.910704 6.770806 7.803750 6.668327 6.778845 11 C 6.552278 7.139247 8.213249 6.851248 7.080884 12 H 6.054469 6.457194 7.546351 6.149111 6.298113 13 H 6.766482 7.333709 8.379678 6.916534 7.408851 14 H 7.543391 8.117324 9.199838 7.856496 7.980886 15 C 6.965286 7.981555 8.967293 7.904879 8.079171 16 H 6.785140 7.945702 8.874096 7.999315 8.071614 17 H 7.899457 8.856814 9.869327 8.777937 8.866139 18 H 7.185640 8.192111 9.152984 8.006484 8.409780 19 H 5.820582 6.675514 7.707009 6.709389 6.548870 20 H 4.777638 5.701339 6.643191 5.453350 6.037421 21 O 2.654923 4.142140 4.764391 4.579461 4.565920 22 H 1.092165 2.171089 2.510728 3.078513 2.521071 23 H 1.092360 2.170207 2.507979 2.521976 3.077383 6 7 8 9 10 6 O 0.000000 7 C 1.371462 0.000000 8 C 2.331156 1.437423 0.000000 9 C 3.198803 2.426402 1.304999 0.000000 10 N 4.512840 3.779930 2.400485 1.530867 0.000000 11 C 5.131345 4.739463 3.441515 2.514871 1.488507 12 H 4.645738 4.523730 3.331561 2.696433 2.097159 13 H 5.408586 5.050948 3.907852 2.761073 2.106004 14 H 6.109580 5.674570 4.304980 3.458660 2.126826 15 C 5.649248 4.681444 3.421037 2.511432 1.489299 16 H 5.565228 4.418375 3.293728 2.688756 2.097045 17 H 6.544271 5.626466 4.288420 3.456274 2.127528 18 H 5.924389 4.994819 3.889599 2.758295 2.106515 19 H 4.426256 3.696719 2.263214 1.976367 1.026979 20 H 3.574964 2.915850 2.213574 1.090177 2.157519 21 O 2.267455 1.218788 2.364883 3.232967 4.563783 22 H 2.071473 2.628155 3.928472 4.998979 6.306819 23 H 2.074795 2.657759 4.012993 4.707552 6.191539 11 12 13 14 15 11 C 0.000000 12 H 1.087458 0.000000 13 H 1.088902 1.777981 0.000000 14 H 1.090123 1.790927 1.782855 0.000000 15 C 2.479437 3.398278 2.759391 2.692204 0.000000 16 H 3.397633 4.179801 3.740784 3.664148 1.087445 17 H 2.693227 3.664713 3.086168 2.445023 1.090187 18 H 2.758734 3.741244 2.592013 3.083723 1.088889 19 H 2.070034 2.346328 2.953435 2.467458 2.068801 20 H 2.800297 3.099207 2.602768 3.797712 2.796517 21 O 5.694319 5.615477 5.953276 6.596119 5.174354 22 H 7.102000 6.636832 7.429576 8.033343 7.290682 23 H 6.877482 6.499507 6.944546 7.913670 7.100988 16 17 18 19 20 16 H 0.000000 17 H 1.791444 0.000000 18 H 1.777911 1.783296 0.000000 19 H 2.343961 2.465836 2.952530 0.000000 20 H 3.090992 3.795519 2.599060 2.901724 0.000000 21 O 4.688588 6.158800 5.435300 4.492938 3.581400 22 H 6.971075 8.197716 7.619065 6.074433 5.390942 23 H 6.890330 8.105748 7.176720 6.249209 4.734167 21 22 23 21 O 0.000000 22 H 2.595156 0.000000 23 H 2.619718 1.760488 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 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 -3.230252 -0.039306 0.102911 2 6 0 -4.023203 1.250667 0.050132 3 1 0 -5.084469 1.042106 0.207519 4 1 0 -3.692094 1.945484 0.824882 5 1 0 -3.909278 1.739639 -0.919426 6 8 0 -1.846207 0.291716 -0.109365 7 6 0 -0.978616 -0.770200 -0.132347 8 6 0 0.355466 -0.372734 -0.490718 9 6 0 1.294254 -0.084264 0.368633 10 7 0 2.664459 0.232338 -0.236226 11 6 0 3.106067 1.627674 0.035200 12 1 0 2.336349 2.301366 -0.333905 13 1 0 3.215863 1.754109 1.111149 14 1 0 4.057862 1.823650 -0.458811 15 6 0 3.695615 -0.778892 0.127289 16 1 0 3.328141 -1.756037 -0.177157 17 1 0 4.638520 -0.549749 -0.369633 18 1 0 3.833188 -0.761481 1.207312 19 1 0 2.432478 0.135854 -1.231998 20 1 0 1.351793 -0.029367 1.455905 21 8 0 -1.351957 -1.915046 0.055771 22 1 0 -3.551483 -0.743206 -0.667907 23 1 0 -3.338750 -0.539773 1.067800 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0093359 0.5061355 0.4456060 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 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 **** 4 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 **** 5 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 **** 6 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 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 10 0 S 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 **** 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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 16 0 S 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 **** 17 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 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 21 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 22 0 S 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 **** There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.4350563048 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 348 RedAO= T EigKep= 7.75D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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) = -479.827546172 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12312 -19.05986 -14.43883 -10.25372 -10.24822 Alpha occ. eigenvalues -- -10.24716 -10.19780 -10.19074 -10.14783 -10.12506 Alpha occ. eigenvalues -- -1.05753 -1.02043 -0.97017 -0.77478 -0.77360 Alpha occ. eigenvalues -- -0.74789 -0.70080 -0.64155 -0.60300 -0.56867 Alpha occ. eigenvalues -- -0.53255 -0.52156 -0.49643 -0.46804 -0.46235 Alpha occ. eigenvalues -- -0.46010 -0.43754 -0.43310 -0.42922 -0.41759 Alpha occ. eigenvalues -- -0.38890 -0.38064 -0.37042 -0.33561 -0.32211 Alpha occ. eigenvalues -- -0.26816 -0.26530 -0.23430 -0.19103 Alpha virt. eigenvalues -- -0.02545 -0.00389 0.00359 0.01466 0.02117 Alpha virt. eigenvalues -- 0.02322 0.02800 0.04667 0.04909 0.05158 Alpha virt. eigenvalues -- 0.05336 0.05773 0.06082 0.06323 0.07775 Alpha virt. eigenvalues -- 0.08475 0.08863 0.09405 0.09967 0.10664 Alpha virt. eigenvalues -- 0.10999 0.11726 0.12581 0.13208 0.13422 Alpha virt. eigenvalues -- 0.13846 0.14623 0.15180 0.15930 0.16548 Alpha virt. eigenvalues -- 0.16805 0.17556 0.17866 0.18065 0.18915 Alpha virt. eigenvalues -- 0.19547 0.20644 0.20935 0.21590 0.22432 Alpha virt. eigenvalues -- 0.22618 0.23027 0.23627 0.24334 0.24810 Alpha virt. eigenvalues -- 0.25017 0.25502 0.26106 0.26968 0.27965 Alpha virt. eigenvalues -- 0.28783 0.29804 0.31251 0.32295 0.33468 Alpha virt. eigenvalues -- 0.34920 0.35356 0.37147 0.37634 0.38102 Alpha virt. eigenvalues -- 0.39384 0.40580 0.41532 0.43054 0.43602 Alpha virt. eigenvalues -- 0.44309 0.44739 0.45093 0.45358 0.47416 Alpha virt. eigenvalues -- 0.48990 0.49205 0.51455 0.53428 0.54211 Alpha virt. eigenvalues -- 0.55207 0.55573 0.56292 0.56947 0.57900 Alpha virt. eigenvalues -- 0.58408 0.59583 0.60122 0.60992 0.62097 Alpha virt. eigenvalues -- 0.62966 0.63150 0.64087 0.64965 0.65432 Alpha virt. eigenvalues -- 0.67109 0.67513 0.67829 0.68916 0.70233 Alpha virt. eigenvalues -- 0.70798 0.70979 0.71617 0.73021 0.73908 Alpha virt. eigenvalues -- 0.76560 0.78788 0.80572 0.81557 0.82574 Alpha virt. eigenvalues -- 0.83564 0.84717 0.87984 0.88330 0.90124 Alpha virt. eigenvalues -- 0.92046 0.92737 0.93627 0.94293 0.95621 Alpha virt. eigenvalues -- 0.96880 0.97826 1.01181 1.02278 1.05762 Alpha virt. eigenvalues -- 1.07305 1.07906 1.09461 1.10049 1.10869 Alpha virt. eigenvalues -- 1.12136 1.13163 1.16924 1.17863 1.18477 Alpha virt. eigenvalues -- 1.20171 1.21596 1.21961 1.23143 1.24842 Alpha virt. eigenvalues -- 1.25185 1.26672 1.28512 1.30968 1.31936 Alpha virt. eigenvalues -- 1.33444 1.36181 1.38461 1.41623 1.41845 Alpha virt. eigenvalues -- 1.44495 1.46141 1.47247 1.48477 1.50991 Alpha virt. eigenvalues -- 1.51922 1.55658 1.57998 1.59049 1.60173 Alpha virt. eigenvalues -- 1.63997 1.65936 1.68061 1.69215 1.72870 Alpha virt. eigenvalues -- 1.73398 1.74156 1.75738 1.77283 1.79042 Alpha virt. eigenvalues -- 1.80399 1.81038 1.81668 1.84569 1.86103 Alpha virt. eigenvalues -- 1.86887 1.90845 1.93233 1.98660 2.03214 Alpha virt. eigenvalues -- 2.03924 2.05575 2.07787 2.13207 2.14764 Alpha virt. eigenvalues -- 2.15754 2.16114 2.16312 2.19829 2.20835 Alpha virt. eigenvalues -- 2.24184 2.25074 2.28944 2.29048 2.30503 Alpha virt. eigenvalues -- 2.31753 2.32146 2.32403 2.33469 2.35853 Alpha virt. eigenvalues -- 2.38810 2.40258 2.41450 2.42635 2.48781 Alpha virt. eigenvalues -- 2.51172 2.52951 2.55718 2.60563 2.61560 Alpha virt. eigenvalues -- 2.62912 2.66719 2.67794 2.69120 2.69909 Alpha virt. eigenvalues -- 2.71439 2.74011 2.76360 2.79038 2.82412 Alpha virt. eigenvalues -- 2.84097 2.87758 2.88892 2.91739 2.94006 Alpha virt. eigenvalues -- 2.97924 3.07545 3.08439 3.11965 3.15989 Alpha virt. eigenvalues -- 3.19723 3.20463 3.21630 3.21829 3.23598 Alpha virt. eigenvalues -- 3.26636 3.27675 3.28515 3.29551 3.31308 Alpha virt. eigenvalues -- 3.32765 3.33624 3.38914 3.40821 3.40953 Alpha virt. eigenvalues -- 3.41975 3.42595 3.43385 3.45910 3.46420 Alpha virt. eigenvalues -- 3.49828 3.52685 3.54662 3.55280 3.57512 Alpha virt. eigenvalues -- 3.57990 3.60323 3.60966 3.65147 3.66987 Alpha virt. eigenvalues -- 3.68912 3.71295 3.72972 3.76030 3.82453 Alpha virt. eigenvalues -- 3.83877 3.87811 3.97003 4.04055 4.08110 Alpha virt. eigenvalues -- 4.15557 4.18568 4.20127 4.20799 4.22892 Alpha virt. eigenvalues -- 4.24652 4.25158 4.34235 4.52190 4.58201 Alpha virt. eigenvalues -- 4.81026 4.81984 4.91851 5.05527 5.13787 Alpha virt. eigenvalues -- 5.16169 5.21490 5.26860 5.30316 5.35302 Alpha virt. eigenvalues -- 5.43150 5.52548 5.76209 6.10596 6.83142 Alpha virt. eigenvalues -- 6.93890 6.99402 7.05328 7.07287 7.16446 Alpha virt. eigenvalues -- 7.26648 7.29397 7.49651 7.53881 23.72985 Alpha virt. eigenvalues -- 23.93393 23.95196 23.97969 24.04461 24.14734 Alpha virt. eigenvalues -- 24.33784 35.49905 50.03800 50.05787 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.12312 -19.05986 -14.43883 -10.25372 -10.24822 1 1 C 1S 0.00003 0.00001 -0.00000 -0.00007 -0.00000 2 2S -0.00010 -0.00002 0.00001 -0.00000 0.00000 3 2PX -0.00008 -0.00001 -0.00000 -0.00005 0.00000 4 2PY 0.00001 -0.00002 0.00000 -0.00008 0.00000 5 2PZ 0.00001 0.00000 0.00000 0.00002 0.00000 6 3S -0.00021 0.00011 -0.00017 -0.00073 -0.00001 7 3PX 0.00124 0.00017 -0.00001 -0.00007 -0.00001 8 3PY 0.00007 -0.00003 -0.00001 0.00035 -0.00001 9 3PZ -0.00016 -0.00002 -0.00002 -0.00006 -0.00000 10 4S 0.01052 0.00282 0.00085 0.00228 0.00006 11 4PX 0.00400 0.00039 0.00059 0.00011 -0.00000 12 4PY 0.00135 0.00045 -0.00013 -0.00096 0.00009 13 4PZ -0.00057 -0.00022 -0.00036 0.00006 -0.00008 14 5S 0.00413 0.00901 0.00282 0.01018 -0.00359 15 5PX -0.00248 0.00108 -0.00076 0.00086 0.00076 16 5PY 0.00297 0.00139 0.00159 0.00356 -0.00123 17 5PZ -0.00006 -0.00038 0.00008 -0.00065 0.00031 18 6D 0 -0.00004 0.00003 0.00000 0.00007 -0.00001 19 6D+1 -0.00002 0.00000 0.00000 0.00002 0.00000 20 6D-1 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 21 6D+2 0.00007 0.00002 -0.00002 -0.00009 0.00000 22 6D-2 0.00003 -0.00001 0.00001 0.00014 -0.00000 23 7D 0 -0.00030 0.00005 -0.00009 -0.00065 0.00002 24 7D+1 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229 6D-2 0.00348 230 7D 0 0.00856 231 7D+1 0.00547 232 7D-1 0.01111 233 7D+2 0.01258 234 7D-2 0.01374 235 12 H 1S 0.27839 236 2S 0.47656 237 3S 0.05150 238 4PX 0.01040 239 4PY 0.00813 240 4PZ 0.00600 241 13 H 1S 0.27918 242 2S 0.49041 243 3S 0.05028 244 4PX 0.00495 245 4PY 0.00365 246 4PZ 0.01578 247 14 H 1S 0.27987 248 2S 0.49102 249 3S 0.07003 250 4PX 0.01331 251 4PY 0.00399 252 4PZ 0.00687 253 15 C 1S 1.10324 254 2S 0.88528 255 2PX 0.20800 256 2PY 0.21194 257 2PZ 0.23276 258 3S 0.75417 259 3PX 0.46883 260 3PY 0.47685 261 3PZ 0.50832 262 4S 0.45534 263 4PX 0.23184 264 4PY 0.25758 265 4PZ 0.31420 266 5S 0.03829 267 5PX 0.00488 268 5PY 0.00355 269 5PZ 0.01006 270 6D 0 0.00405 271 6D+1 0.00226 272 6D-1 0.00132 273 6D+2 0.00293 274 6D-2 0.00424 275 7D 0 0.00924 276 7D+1 0.00991 277 7D-1 0.00632 278 7D+2 0.01343 279 7D-2 0.01252 280 16 H 1S 0.27814 281 2S 0.47482 282 3S 0.04924 283 4PX 0.00498 284 4PY 0.01406 285 4PZ 0.00552 286 17 H 1S 0.27987 287 2S 0.49129 288 3S 0.07094 289 4PX 0.01320 290 4PY 0.00419 291 4PZ 0.00678 292 18 H 1S 0.27917 293 2S 0.49046 294 3S 0.05014 295 4PX 0.00430 296 4PY 0.00416 297 4PZ 0.01594 298 19 H 1S 0.26741 299 2S 0.40802 300 3S 0.01742 301 4PX 0.01020 302 4PY 0.00652 303 4PZ 0.02721 304 20 H 1S 0.27634 305 2S 0.51960 306 3S 0.08963 307 4PX 0.00341 308 4PY 0.00753 309 4PZ 0.01787 310 21 O 1S 1.08392 311 2S 0.90904 312 2PX 0.36408 313 2PY 0.30997 314 2PZ 0.29885 315 3S 1.00788 316 3PX 0.73600 317 3PY 0.65021 318 3PZ 0.62658 319 4S 0.90217 320 4PX 0.57929 321 4PY 0.37266 322 4PZ 0.51932 323 5S 0.02389 324 5PX 0.02558 325 5PY 0.01145 326 5PZ 0.01548 327 6D 0 0.00047 328 6D+1 0.00008 329 6D-1 0.00069 330 6D+2 0.00117 331 6D-2 0.00085 332 7D 0 0.00237 333 7D+1 0.00114 334 7D-1 0.01027 335 7D+2 0.00630 336 7D-2 0.00687 337 22 H 1S 0.28293 338 2S 0.49600 339 3S 0.07732 340 4PX 0.00387 341 4PY 0.01019 342 4PZ 0.00972 343 23 H 1S 0.28331 344 2S 0.49780 345 3S 0.07986 346 4PX 0.00298 347 4PY 0.00773 348 4PZ 0.01298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.231947 0.031723 -0.060801 -0.027303 -0.035119 0.124507 2 C 0.031723 5.298764 0.422534 0.406851 0.411329 -0.045375 3 H -0.060801 0.422534 0.570457 -0.029624 -0.028809 0.011233 4 H -0.027303 0.406851 -0.029624 0.573639 -0.032598 -0.002226 5 H -0.035119 0.411329 -0.028809 -0.032598 0.568440 -0.001787 6 O 0.124507 -0.045375 0.011233 -0.002226 -0.001787 8.304443 7 C -0.153411 0.105597 0.003812 -0.008725 0.001619 0.367660 8 C -0.062450 -0.045743 0.000606 0.005316 -0.001912 -0.116292 9 C -0.002436 -0.012055 -0.000023 0.000584 0.000484 -0.095251 10 N 0.002146 -0.000787 -0.000000 0.000013 0.000003 -0.005173 11 C -0.000704 -0.000462 -0.000002 0.000014 0.000021 0.001554 12 H 0.000053 -0.000043 -0.000000 0.000000 -0.000000 0.000153 13 H -0.000034 0.000022 -0.000000 -0.000000 0.000000 -0.000023 14 H 0.000023 -0.000009 0.000000 -0.000000 -0.000000 -0.000024 15 C 0.002088 -0.000622 -0.000000 0.000007 -0.000004 0.000402 16 H -0.000060 -0.000009 -0.000000 0.000000 -0.000000 0.000041 17 H -0.000027 0.000002 0.000000 -0.000000 -0.000000 0.000003 18 H 0.000075 0.000002 -0.000000 -0.000000 0.000000 -0.000013 19 H 0.000371 0.000020 -0.000000 0.000000 -0.000001 0.000220 20 H 0.000360 -0.000187 -0.000000 0.000008 -0.000002 0.003939 21 O -0.056311 0.022463 0.000568 -0.000268 -0.000272 -0.084256 22 H 0.431898 -0.043423 -0.003629 0.007432 -0.007601 -0.038042 23 H 0.423479 -0.047014 -0.003369 -0.008015 0.007712 -0.041957 7 8 9 10 11 12 1 C -0.153411 -0.062450 -0.002436 0.002146 -0.000704 0.000053 2 C 0.105597 -0.045743 -0.012055 -0.000787 -0.000462 -0.000043 3 H 0.003812 0.000606 -0.000023 -0.000000 -0.000002 -0.000000 4 H -0.008725 0.005316 0.000584 0.000013 0.000014 0.000000 5 H 0.001619 -0.001912 0.000484 0.000003 0.000021 -0.000000 6 O 0.367660 -0.116292 -0.095251 -0.005173 0.001554 0.000153 7 C 6.468370 -0.923056 -0.159217 0.057934 -0.055421 -0.002969 8 C -0.923056 7.700083 -0.561210 -0.455278 0.075476 0.018673 9 C -0.159217 -0.561210 6.822887 0.434080 -0.198105 -0.019556 10 N 0.057934 -0.455278 0.434080 6.463019 0.225247 -0.035919 11 C -0.055421 0.075476 -0.198105 0.225247 5.072521 0.419348 12 H -0.002969 0.018673 -0.019556 -0.035919 0.419348 0.486681 13 H 0.000842 0.022560 -0.053604 -0.005747 0.421033 -0.021762 14 H 0.000082 -0.016696 0.047546 -0.030276 0.378853 -0.021389 15 C -0.025854 0.093438 -0.263834 0.230446 -0.094118 0.008921 16 H -0.007033 0.023123 -0.020579 -0.036571 0.009254 -0.000213 17 H -0.001322 -0.016405 0.051692 -0.030954 -0.004591 0.000146 18 H 0.004585 0.017059 -0.053042 -0.004570 -0.007002 -0.000113 19 H 0.023388 0.171413 -0.157493 0.301343 -0.021895 -0.001576 20 H -0.014072 0.139825 0.260184 -0.077632 0.004062 0.000523 21 O 0.411375 0.031527 -0.058466 -0.002575 -0.000039 0.000014 22 H -0.017407 0.020524 -0.002108 0.000012 0.000010 0.000000 23 H 0.003611 0.001564 0.004966 -0.000008 0.000035 -0.000001 13 14 15 16 17 18 1 C -0.000034 0.000023 0.002088 -0.000060 -0.000027 0.000075 2 C 0.000022 -0.000009 -0.000622 -0.000009 0.000002 0.000002 3 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 4 H -0.000000 -0.000000 0.000007 0.000000 -0.000000 -0.000000 5 H 0.000000 -0.000000 -0.000004 -0.000000 -0.000000 0.000000 6 O -0.000023 -0.000024 0.000402 0.000041 0.000003 -0.000013 7 C 0.000842 0.000082 -0.025854 -0.007033 -0.001322 0.004585 8 C 0.022560 -0.016696 0.093438 0.023123 -0.016405 0.017059 9 C -0.053604 0.047546 -0.263834 -0.020579 0.051692 -0.053042 10 N -0.005747 -0.030276 0.230446 -0.036571 -0.030954 -0.004570 11 C 0.421033 0.378853 -0.094118 0.009254 -0.004591 -0.007002 12 H -0.021762 -0.021389 0.008921 -0.000213 0.000146 -0.000113 13 H 0.506217 -0.028506 -0.006260 -0.000124 -0.000719 0.002723 14 H -0.028506 0.544464 -0.004246 0.000158 0.002506 -0.000645 15 C -0.006260 -0.004246 5.084540 0.420122 0.376434 0.421875 16 H -0.000124 0.000158 0.420122 0.481418 -0.021256 -0.020936 17 H -0.000719 0.002506 0.376434 -0.021256 0.546419 -0.028807 18 H 0.002723 -0.000645 0.421875 -0.020936 -0.028807 0.505584 19 H 0.005495 -0.006118 -0.019544 -0.001410 -0.006212 0.005335 20 H 0.002152 -0.000633 0.004348 0.000550 -0.000614 0.002063 21 O -0.000017 0.000004 0.003238 0.000295 -0.000020 -0.000018 22 H 0.000000 -0.000000 0.000033 0.000000 0.000000 -0.000000 23 H 0.000000 -0.000000 -0.000062 -0.000000 -0.000000 0.000000 19 20 21 22 23 1 C 0.000371 0.000360 -0.056311 0.431898 0.423479 2 C 0.000020 -0.000187 0.022463 -0.043423 -0.047014 3 H -0.000000 -0.000000 0.000568 -0.003629 -0.003369 4 H 0.000000 0.000008 -0.000268 0.007432 -0.008015 5 H -0.000001 -0.000002 -0.000272 -0.007601 0.007712 6 O 0.000220 0.003939 -0.084256 -0.038042 -0.041957 7 C 0.023388 -0.014072 0.411375 -0.017407 0.003611 8 C 0.171413 0.139825 0.031527 0.020524 0.001564 9 C -0.157493 0.260184 -0.058466 -0.002108 0.004966 10 N 0.301343 -0.077632 -0.002575 0.000012 -0.000008 11 C -0.021895 0.004062 -0.000039 0.000010 0.000035 12 H -0.001576 0.000523 0.000014 0.000000 -0.000001 13 H 0.005495 0.002152 -0.000017 0.000000 0.000000 14 H -0.006118 -0.000633 0.000004 -0.000000 -0.000000 15 C -0.019544 0.004348 0.003238 0.000033 -0.000062 16 H -0.001410 0.000550 0.000295 0.000000 -0.000000 17 H -0.006212 -0.000614 -0.000020 0.000000 -0.000000 18 H 0.005335 0.002063 -0.000018 -0.000000 0.000000 19 H 0.433531 0.009836 0.000078 0.000002 -0.000004 20 H 0.009836 0.575963 0.003770 0.000009 -0.000070 21 O 0.000078 0.003770 8.197342 -0.000463 -0.001385 22 H 0.000002 0.000009 -0.000463 0.579477 -0.046698 23 H -0.000004 -0.000070 -0.001385 -0.046698 0.591866 Mulliken charges: 1 1 C 0.149987 2 C -0.503581 3 H 0.117049 4 H 0.114894 5 H 0.118497 6 O -0.383738 7 C -0.080385 8 C -0.122144 9 C 0.034555 10 N -0.028755 11 C -0.225090 12 H 0.169029 13 H 0.155750 14 H 0.134904 15 C -0.231349 16 H 0.173231 17 H 0.133726 18 H 0.155845 19 H 0.263218 20 H 0.085619 21 O -0.466584 22 H 0.119973 23 H 0.115350 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.385310 2 C -0.153141 6 O -0.383738 7 C -0.080385 8 C -0.122144 9 C 0.120174 10 N 0.234463 11 C 0.234592 15 C 0.231453 21 O -0.466584 Electronic spatial extent (au): = 2531.3816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.7416 Y= 3.7995 Z= 1.0297 Tot= 8.6849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3359 YY= -68.4676 ZZ= -62.0698 XY= -0.6649 XZ= -0.5701 YZ= -0.0938 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.2886 YY= -13.8432 ZZ= -7.4454 XY= -0.6649 XZ= -0.5701 YZ= -0.0938 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 68.0126 YYY= 20.9769 ZZZ= 6.5151 XYY= 23.6618 XXY= 7.6980 XXZ= -3.9135 XZZ= 4.3605 YZZ= 1.0183 YYZ= -0.5909 XYZ= -2.0140 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2412.4759 YYYY= -508.8450 ZZZZ= -133.1732 XXXY= 24.9150 XXXZ= -20.4266 YYYX= -1.1153 YYYZ= 0.1776 ZZZX= 4.0900 ZZZY= -2.9923 XXYY= -533.0411 XXZZ= -466.7784 YYZZ= -101.9232 XXYZ= -2.6085 YYXZ= 1.1790 ZZXY= 6.7352 N-N= 5.214350563048D+02 E-N=-2.162835462046D+03 KE= 4.778728198053D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.123118 29.127400 2 O -19.059856 29.127580 3 O -14.438828 22.052855 4 O -10.253723 15.958141 5 O -10.248218 15.955356 6 O -10.247158 15.955348 7 O -10.197801 15.959211 8 O -10.190744 15.954188 9 O -10.147827 15.954755 10 O -10.125065 15.953103 11 O -1.057526 2.493615 12 O -1.020432 1.820160 13 O -0.970166 2.824932 14 O -0.774782 1.460952 15 O -0.773603 1.579211 16 O -0.747887 1.518747 17 O -0.700803 1.565698 18 O -0.641554 1.542784 19 O -0.602999 1.428736 20 O -0.568670 1.465072 21 O -0.532545 1.618096 22 O -0.521561 1.369497 23 O -0.496428 1.388459 24 O -0.468041 1.236723 25 O -0.462348 1.149909 26 O -0.460104 1.059426 27 O -0.437538 1.540724 28 O -0.433097 1.232802 29 O -0.429216 2.186263 30 O -0.417590 1.336632 31 O -0.388903 1.500300 32 O -0.380635 1.221852 33 O -0.370420 1.626336 34 O -0.335605 1.366051 35 O -0.322105 2.062680 36 O -0.268161 1.751751 37 O -0.265304 1.926670 38 O -0.234295 2.170039 39 O -0.191033 1.494359 40 V -0.025451 0.447546 41 V -0.003891 0.412541 42 V 0.003592 0.511348 43 V 0.014664 0.559139 44 V 0.021168 0.496172 45 V 0.023224 0.858623 46 V 0.028004 0.396374 47 V 0.046665 0.442219 48 V 0.049086 0.333953 49 V 0.051575 0.469982 50 V 0.053358 0.553490 51 V 0.057730 0.413229 52 V 0.060821 0.516046 53 V 0.063234 0.711252 54 V 0.077748 0.683735 55 V 0.084755 0.403985 56 V 0.088631 0.516305 57 V 0.094049 0.324384 58 V 0.099670 0.484856 59 V 0.106640 0.684071 60 V 0.109985 0.500455 61 V 0.117265 0.775080 62 V 0.125806 0.613647 63 V 0.132076 0.821541 64 V 0.134225 0.710050 65 V 0.138463 0.546253 66 V 0.146228 0.669063 67 V 0.151803 0.971212 68 V 0.159303 0.863765 69 V 0.165477 0.993490 70 V 0.168045 0.991402 71 V 0.175555 0.866539 72 V 0.178657 0.647397 73 V 0.180648 0.820800 74 V 0.189151 0.774719 75 V 0.195474 0.815751 76 V 0.206436 0.741166 77 V 0.209347 0.696405 78 V 0.215904 0.780551 79 V 0.224322 0.778117 80 V 0.226176 0.809193 81 V 0.230268 1.112033 82 V 0.236268 0.609933 83 V 0.243335 0.776810 84 V 0.248100 0.714198 85 V 0.250172 1.061546 86 V 0.255025 1.220487 87 V 0.261056 0.895046 88 V 0.269677 1.026405 89 V 0.279655 1.051282 90 V 0.287830 0.852302 91 V 0.298039 0.740489 92 V 0.312509 0.744458 93 V 0.322951 1.186152 94 V 0.334678 0.837757 95 V 0.349195 0.851455 96 V 0.353556 1.607292 97 V 0.371469 0.861213 98 V 0.376344 0.902598 99 V 0.381018 0.968307 100 V 0.393838 0.930485 101 V 0.405796 1.242371 102 V 0.415318 0.890023 103 V 0.430538 1.154160 104 V 0.436021 1.071717 105 V 0.443092 1.377718 106 V 0.447387 0.999196 107 V 0.450934 1.239311 108 V 0.453576 1.251184 109 V 0.474157 1.202248 110 V 0.489895 1.644041 111 V 0.492051 1.460158 112 V 0.514551 1.371105 113 V 0.534281 1.347937 114 V 0.542114 1.478492 115 V 0.552066 1.514640 116 V 0.555733 1.582962 117 V 0.562920 1.459400 118 V 0.569467 1.525623 119 V 0.579002 1.525457 120 V 0.584076 1.584544 121 V 0.595826 1.714392 122 V 0.601216 1.613784 123 V 0.609916 1.623670 124 V 0.620968 1.675516 125 V 0.629663 1.735944 126 V 0.631503 1.700498 127 V 0.640865 1.474812 128 V 0.649654 1.809465 129 V 0.654317 2.070580 130 V 0.671085 1.768584 131 V 0.675129 1.738532 132 V 0.678294 1.732820 133 V 0.689160 1.833410 134 V 0.702325 1.714841 135 V 0.707976 1.717886 136 V 0.709789 1.794876 137 V 0.716172 1.823878 138 V 0.730208 1.815441 139 V 0.739079 1.680765 140 V 0.765602 1.558353 141 V 0.787881 1.916393 142 V 0.805720 1.678760 143 V 0.815568 1.789696 144 V 0.825740 2.000510 145 V 0.835639 1.992729 146 V 0.847170 1.871634 147 V 0.879836 1.702963 148 V 0.883295 1.792107 149 V 0.901236 1.623276 150 V 0.920458 1.680585 151 V 0.927371 1.794781 152 V 0.936268 1.748511 153 V 0.942931 1.563366 154 V 0.956215 1.666546 155 V 0.968801 1.650807 156 V 0.978258 1.656786 157 V 1.011815 1.906311 158 V 1.022781 1.789922 159 V 1.057618 1.874496 160 V 1.073055 1.865295 161 V 1.079057 1.951107 162 V 1.094605 2.003768 163 V 1.100487 1.879981 164 V 1.108687 1.887306 165 V 1.121362 2.082608 166 V 1.131634 1.957123 167 V 1.169243 2.298204 168 V 1.178631 2.082223 169 V 1.184773 2.165070 170 V 1.201712 2.110278 171 V 1.215956 2.034499 172 V 1.219610 2.428081 173 V 1.231430 2.218435 174 V 1.248419 2.103083 175 V 1.251849 2.531963 176 V 1.266717 2.370195 177 V 1.285124 2.160542 178 V 1.309679 2.234969 179 V 1.319358 2.461661 180 V 1.334439 2.271011 181 V 1.361810 2.463237 182 V 1.384610 2.362530 183 V 1.416229 2.137828 184 V 1.418448 2.316818 185 V 1.444954 2.584629 186 V 1.461414 2.404123 187 V 1.472468 2.119961 188 V 1.484769 2.596077 189 V 1.509906 2.520484 190 V 1.519216 2.835389 191 V 1.556583 3.039226 192 V 1.579977 2.793652 193 V 1.590490 2.673016 194 V 1.601726 2.750694 195 V 1.639973 3.137607 196 V 1.659365 3.216024 197 V 1.680608 2.741095 198 V 1.692153 2.876879 199 V 1.728698 2.723019 200 V 1.733976 2.715929 201 V 1.741555 2.472097 202 V 1.757384 3.206345 203 V 1.772834 3.289093 204 V 1.790416 2.806656 205 V 1.803985 2.896301 206 V 1.810378 2.874524 207 V 1.816680 2.870150 208 V 1.845688 2.797521 209 V 1.861031 2.853057 210 V 1.868871 2.781307 211 V 1.908450 2.843917 212 V 1.932329 2.865000 213 V 1.986601 2.943172 214 V 2.032144 3.145470 215 V 2.039245 3.110678 216 V 2.055746 3.024664 217 V 2.077866 3.120871 218 V 2.132070 3.405748 219 V 2.147640 3.565182 220 V 2.157536 3.815086 221 V 2.161142 3.782589 222 V 2.163121 3.789187 223 V 2.198289 3.790237 224 V 2.208350 3.535722 225 V 2.241844 3.995888 226 V 2.250735 3.765514 227 V 2.289437 3.709731 228 V 2.290484 3.560691 229 V 2.305035 3.590184 230 V 2.317532 3.923700 231 V 2.321458 4.116081 232 V 2.324028 3.847929 233 V 2.334695 3.989340 234 V 2.358529 3.519422 235 V 2.388096 3.381826 236 V 2.402582 4.076307 237 V 2.414501 3.293110 238 V 2.426346 3.434258 239 V 2.487809 3.635858 240 V 2.511724 3.574164 241 V 2.529513 4.009277 242 V 2.557179 3.956572 243 V 2.605630 4.014078 244 V 2.615595 4.102285 245 V 2.629120 4.273771 246 V 2.667189 4.102593 247 V 2.677942 4.543548 248 V 2.691202 4.046018 249 V 2.699095 4.083560 250 V 2.714395 4.269211 251 V 2.740114 4.372553 252 V 2.763597 4.191466 253 V 2.790380 4.271851 254 V 2.824121 4.547384 255 V 2.840966 5.443287 256 V 2.877579 4.776344 257 V 2.888920 4.842084 258 V 2.917391 5.016933 259 V 2.940060 5.440568 260 V 2.979235 5.727707 261 V 3.075450 5.862462 262 V 3.084394 5.575575 263 V 3.119646 6.107547 264 V 3.159892 5.782718 265 V 3.197230 5.596285 266 V 3.204626 5.796945 267 V 3.216305 5.836607 268 V 3.218285 5.947240 269 V 3.235983 5.411505 270 V 3.266361 5.903384 271 V 3.276753 5.931130 272 V 3.285147 6.097155 273 V 3.295515 5.819825 274 V 3.313084 6.185827 275 V 3.327646 5.667348 276 V 3.336239 5.786387 277 V 3.389143 5.562579 278 V 3.408211 5.398257 279 V 3.409527 5.575211 280 V 3.419752 5.415943 281 V 3.425948 5.342514 282 V 3.433848 5.295539 283 V 3.459101 5.599542 284 V 3.464197 5.429536 285 V 3.498279 5.847435 286 V 3.526850 5.545275 287 V 3.546617 5.513540 288 V 3.552795 5.979704 289 V 3.575122 5.621401 290 V 3.579897 5.810396 291 V 3.603228 5.716574 292 V 3.609665 5.953220 293 V 3.651466 6.281655 294 V 3.669874 5.947347 295 V 3.689120 6.114830 296 V 3.712948 6.169288 297 V 3.729718 5.729163 298 V 3.760304 6.436499 299 V 3.824527 6.335367 300 V 3.838772 5.778493 301 V 3.878107 6.311682 302 V 3.970034 6.651873 303 V 4.040553 6.230727 304 V 4.081098 6.461740 305 V 4.155573 6.189902 306 V 4.185675 6.172008 307 V 4.201274 6.370447 308 V 4.207987 6.431079 309 V 4.228920 6.183554 310 V 4.246517 6.341960 311 V 4.251577 6.354039 312 V 4.342353 6.925661 313 V 4.521900 7.194436 314 V 4.582010 8.353961 315 V 4.810264 9.081919 316 V 4.819836 9.208510 317 V 4.918512 8.228863 318 V 5.055273 11.755998 319 V 5.137871 11.575700 320 V 5.161694 7.966119 321 V 5.214903 7.760465 322 V 5.268597 7.907243 323 V 5.303160 8.324985 324 V 5.353017 11.403237 325 V 5.431497 11.641239 326 V 5.525483 8.207155 327 V 5.762088 12.136078 328 V 6.105962 12.241473 329 V 6.831418 10.193536 330 V 6.938905 10.315545 331 V 6.994022 10.382536 332 V 7.053279 10.431659 333 V 7.072866 10.471652 334 V 7.164462 10.524876 335 V 7.266480 10.652470 336 V 7.293972 10.696098 337 V 7.496508 10.881946 338 V 7.538810 10.996471 339 V 23.729849 60.243565 340 V 23.933930 60.375471 341 V 23.951955 60.321843 342 V 23.979686 60.398064 343 V 24.044612 60.408413 344 V 24.147345 60.450585 345 V 24.337844 60.519921 346 V 35.499047 89.015745 347 V 50.038004 123.686970 348 V 50.057872 123.691449 Total kinetic energy from orbitals= 4.778728198053D+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: C7H13O2N 1,4-conjugate addition zwitterion Storage needed: 365270 in NPA, 486016 in NBO (********** available) GSVD: LWork= 54134 too small for GESVD, short by 78177 words or 78177 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99923 -10.07261 2 C 1 S Val( 2S) 1.01785 -0.22420 3 C 1 S Ryd( 3S) 0.00419 0.97520 4 C 1 S Ryd( 4S) 0.00017 1.39316 5 C 1 S Ryd( 5S) 0.00000 22.70033 6 C 1 px Val( 2p) 0.72946 -0.04431 7 C 1 px Ryd( 4p) 0.00200 0.76953 8 C 1 px Ryd( 3p) 0.00054 0.56529 9 C 1 px Ryd( 5p) 0.00016 2.68598 10 C 1 py Val( 2p) 1.08622 -0.07281 11 C 1 py Ryd( 4p) 0.00304 0.79443 12 C 1 py Ryd( 3p) 0.00035 0.60830 13 C 1 py Ryd( 5p) 0.00022 2.71177 14 C 1 pz Val( 2p) 1.17901 -0.07272 15 C 1 pz Ryd( 4p) 0.00180 0.71397 16 C 1 pz Ryd( 3p) 0.00045 0.61800 17 C 1 pz Ryd( 5p) 0.00010 2.71077 18 C 1 dxy Ryd( 3d) 0.00119 1.94283 19 C 1 dxy Ryd( 4d) 0.00024 3.14412 20 C 1 dxz Ryd( 3d) 0.00118 1.66346 21 C 1 dxz Ryd( 4d) 0.00012 2.70719 22 C 1 dyz Ryd( 3d) 0.00115 1.83978 23 C 1 dyz Ryd( 4d) 0.00022 3.00005 24 C 1 dx2y2 Ryd( 3d) 0.00188 1.88839 25 C 1 dx2y2 Ryd( 4d) 0.00017 3.14143 26 C 1 dz2 Ryd( 3d) 0.00168 1.90597 27 C 1 dz2 Ryd( 4d) 0.00009 3.08010 28 C 2 S Cor( 1S) 1.99936 -10.00752 29 C 2 S Val( 2S) 1.09462 -0.24268 30 C 2 S Ryd( 3S) 0.00098 0.80110 31 C 2 S Ryd( 4S) 0.00020 0.85382 32 C 2 S Ryd( 5S) 0.00000 23.19250 33 C 2 px Val( 2p) 1.16225 -0.07728 34 C 2 px Ryd( 4p) 0.00193 0.66734 35 C 2 px Ryd( 3p) 0.00013 0.28891 36 C 2 px Ryd( 5p) 0.00004 3.15313 37 C 2 py Val( 2p) 1.11060 -0.07691 38 C 2 py Ryd( 4p) 0.00082 0.58559 39 C 2 py Ryd( 3p) 0.00021 0.21834 40 C 2 py Ryd( 5p) 0.00011 3.12201 41 C 2 pz Val( 2p) 1.20794 -0.07730 42 C 2 pz Ryd( 4p) 0.00072 0.58143 43 C 2 pz Ryd( 3p) 0.00008 0.22624 44 C 2 pz Ryd( 5p) 0.00002 3.17040 45 C 2 dxy Ryd( 3d) 0.00101 1.94582 46 C 2 dxy Ryd( 4d) 0.00004 2.90030 47 C 2 dxz Ryd( 3d) 0.00037 1.69860 48 C 2 dxz Ryd( 4d) 0.00004 2.68140 49 C 2 dyz Ryd( 3d) 0.00125 1.90013 50 C 2 dyz Ryd( 4d) 0.00004 2.87785 51 C 2 dx2y2 Ryd( 3d) 0.00080 1.87946 52 C 2 dx2y2 Ryd( 4d) 0.00006 2.84971 53 C 2 dz2 Ryd( 3d) 0.00130 1.91070 54 C 2 dz2 Ryd( 4d) 0.00003 2.89619 55 H 3 S Val( 1S) 0.79992 0.04059 56 H 3 S Ryd( 2S) 0.00056 0.69725 57 H 3 S Ryd( 3S) 0.00010 2.08771 58 H 3 px Ryd( 2p) 0.00027 2.81621 59 H 3 py Ryd( 2p) 0.00012 2.07477 60 H 3 pz Ryd( 2p) 0.00010 1.97271 61 H 4 S Val( 1S) 0.80058 0.04802 62 H 4 S Ryd( 2S) 0.00104 0.93507 63 H 4 S Ryd( 3S) 0.00018 1.87529 64 H 4 px Ryd( 2p) 0.00013 2.08986 65 H 4 py Ryd( 2p) 0.00019 2.39479 66 H 4 pz Ryd( 2p) 0.00018 2.39599 67 H 5 S Val( 1S) 0.79829 0.05011 68 H 5 S Ryd( 2S) 0.00103 0.92709 69 H 5 S Ryd( 3S) 0.00018 1.87996 70 H 5 px Ryd( 2p) 0.00012 2.02515 71 H 5 py Ryd( 2p) 0.00015 2.22116 72 H 5 pz Ryd( 2p) 0.00023 2.63896 73 O 6 S Cor( 1S) 1.99972 -18.92294 74 O 6 S Val( 2S) 1.63419 -0.85048 75 O 6 S Ryd( 3S) 0.00443 1.23217 76 O 6 S Ryd( 4S) 0.00019 1.24683 77 O 6 S Ryd( 5S) 0.00000 49.54012 78 O 6 px Val( 2p) 1.40614 -0.27779 79 O 6 px Ryd( 3p) 0.00317 1.06337 80 O 6 px Ryd( 4p) 0.00063 1.24123 81 O 6 px Ryd( 5p) 0.00004 4.96630 82 O 6 py Val( 2p) 1.71266 -0.30271 83 O 6 py Ryd( 3p) 0.00339 0.74489 84 O 6 py Ryd( 4p) 0.00062 0.97367 85 O 6 py Ryd( 5p) 0.00010 5.09551 86 O 6 pz Val( 2p) 1.81766 -0.28459 87 O 6 pz Ryd( 3p) 0.00246 0.57609 88 O 6 pz Ryd( 4p) 0.00049 0.89466 89 O 6 pz Ryd( 5p) 0.00001 4.96237 90 O 6 dxy Ryd( 3d) 0.00131 2.62594 91 O 6 dxy Ryd( 4d) 0.00005 7.35223 92 O 6 dxz Ryd( 3d) 0.00026 2.13994 93 O 6 dxz Ryd( 4d) 0.00002 6.92445 94 O 6 dyz Ryd( 3d) 0.00150 2.07549 95 O 6 dyz Ryd( 4d) 0.00003 6.82814 96 O 6 dx2y2 Ryd( 3d) 0.00106 2.55927 97 O 6 dx2y2 Ryd( 4d) 0.00005 7.30161 98 O 6 dz2 Ryd( 3d) 0.00070 2.36631 99 O 6 dz2 Ryd( 4d) 0.00001 6.98484 100 C 7 S Cor( 1S) 1.99921 -10.13453 101 C 7 S Val( 2S) 0.77695 -0.08185 102 C 7 S Ryd( 4S) 0.00291 1.11450 103 C 7 S Ryd( 3S) 0.00009 0.69371 104 C 7 S Ryd( 5S) 0.00004 21.46791 105 C 7 px Val( 2p) 0.91914 -0.02475 106 C 7 px Ryd( 4p) 0.00499 1.47679 107 C 7 px Ryd( 3p) 0.00043 0.58127 108 C 7 px Ryd( 5p) 0.00018 2.27679 109 C 7 py Val( 2p) 0.74013 0.03699 110 C 7 py Ryd( 4p) 0.01757 1.13058 111 C 7 py Ryd( 3p) 0.00014 0.46667 112 C 7 py Ryd( 5p) 0.00017 2.54289 113 C 7 pz Val( 2p) 0.79254 -0.07764 114 C 7 pz Ryd( 4p) 0.00412 0.90103 115 C 7 pz Ryd( 3p) 0.00053 0.49014 116 C 7 pz Ryd( 5p) 0.00019 2.54345 117 C 7 dxy Ryd( 4d) 0.00286 3.14272 118 C 7 dxy Ryd( 3d) 0.00011 3.07710 119 C 7 dxz Ryd( 3d) 0.00112 2.70510 120 C 7 dxz Ryd( 4d) 0.00013 2.73368 121 C 7 dyz Ryd( 4d) 0.00195 2.75826 122 C 7 dyz Ryd( 3d) 0.00014 2.57607 123 C 7 dx2y2 Ryd( 3d) 0.00173 3.22405 124 C 7 dx2y2 Ryd( 4d) 0.00017 3.32125 125 C 7 dz2 Ryd( 3d) 0.00049 2.84930 126 C 7 dz2 Ryd( 4d) 0.00011 2.96926 127 C 8 S Cor( 1S) 1.99870 -9.98225 128 C 8 S Val( 2S) 1.11566 -0.16032 129 C 8 S Ryd( 3S) 0.01044 0.82212 130 C 8 S Ryd( 4S) 0.00106 1.24703 131 C 8 S Ryd( 5S) 0.00002 21.99461 132 C 8 px Val( 2p) 1.00668 0.01555 133 C 8 px Ryd( 3p) 0.00428 1.12323 134 C 8 px Ryd( 4p) 0.00010 1.39401 135 C 8 px Ryd( 5p) 0.00016 2.70894 136 C 8 py Val( 2p) 0.76350 -0.03164 137 C 8 py Ryd( 3p) 0.00324 0.70517 138 C 8 py Ryd( 4p) 0.00011 1.08296 139 C 8 py Ryd( 5p) 0.00005 2.43354 140 C 8 pz Val( 2p) 1.40372 -0.06846 141 C 8 pz Ryd( 3p) 0.00609 0.73283 142 C 8 pz Ryd( 4p) 0.00014 1.32676 143 C 8 pz Ryd( 5p) 0.00008 2.57109 144 C 8 dxy Ryd( 3d) 0.00086 1.51146 145 C 8 dxy Ryd( 4d) 0.00017 3.54614 146 C 8 dxz Ryd( 3d) 0.00262 1.85786 147 C 8 dxz Ryd( 4d) 0.00030 3.69619 148 C 8 dyz Ryd( 3d) 0.00146 1.18088 149 C 8 dyz Ryd( 4d) 0.00009 3.34201 150 C 8 dx2y2 Ryd( 3d) 0.00207 1.70056 151 C 8 dx2y2 Ryd( 4d) 0.00011 3.61424 152 C 8 dz2 Ryd( 3d) 0.00408 1.34695 153 C 8 dz2 Ryd( 4d) 0.00020 3.49464 154 C 9 S Cor( 1S) 1.99888 -10.05727 155 C 9 S Val( 2S) 0.96299 -0.19046 156 C 9 S Ryd( 3S) 0.01012 0.68537 157 C 9 S Ryd( 4S) 0.00103 0.93592 158 C 9 S Ryd( 5S) 0.00001 22.63411 159 C 9 px Val( 2p) 0.83994 -0.05868 160 C 9 px Ryd( 3p) 0.00430 0.80391 161 C 9 px Ryd( 4p) 0.00034 0.97630 162 C 9 px Ryd( 5p) 0.00010 2.93606 163 C 9 py Val( 2p) 1.21393 -0.12393 164 C 9 py Ryd( 3p) 0.00385 0.62386 165 C 9 py Ryd( 4p) 0.00022 0.78858 166 C 9 py Ryd( 5p) 0.00004 2.55469 167 C 9 pz Val( 2p) 1.14451 -0.05792 168 C 9 pz Ryd( 3p) 0.00401 0.98874 169 C 9 pz Ryd( 4p) 0.00013 1.04637 170 C 9 pz Ryd( 5p) 0.00008 2.68783 171 C 9 dxy Ryd( 3d) 0.00034 1.86557 172 C 9 dxy Ryd( 4d) 0.00029 2.97163 173 C 9 dxz Ryd( 3d) 0.00116 2.23042 174 C 9 dxz Ryd( 4d) 0.00027 3.30090 175 C 9 dyz Ryd( 3d) 0.00058 1.72265 176 C 9 dyz Ryd( 4d) 0.00015 2.68705 177 C 9 dx2y2 Ryd( 3d) 0.00079 1.99405 178 C 9 dx2y2 Ryd( 4d) 0.00019 3.14140 179 C 9 dz2 Ryd( 3d) 0.00117 1.92989 180 C 9 dz2 Ryd( 4d) 0.00037 3.32557 181 N 10 S Cor( 1S) 1.99948 -14.26837 182 N 10 S Val( 2S) 1.31750 -0.66216 183 N 10 S Ryd( 3S) 0.00411 0.84884 184 N 10 S Ryd( 4S) 0.00088 1.78660 185 N 10 S Ryd( 5S) 0.00000 34.89958 186 N 10 px Val( 2p) 1.37927 -0.32482 187 N 10 px Ryd( 4p) 0.00158 0.92487 188 N 10 px Ryd( 3p) 0.00192 0.64046 189 N 10 px Ryd( 5p) 0.00003 3.94429 190 N 10 py Val( 2p) 1.31238 -0.32382 191 N 10 py Ryd( 4p) 0.00102 0.83311 192 N 10 py Ryd( 3p) 0.00080 0.58120 193 N 10 py Ryd( 5p) 0.00005 3.97269 194 N 10 pz Val( 2p) 1.44809 -0.33181 195 N 10 pz Ryd( 4p) 0.00285 0.84698 196 N 10 pz Ryd( 3p) 0.00078 0.44593 197 N 10 pz Ryd( 5p) 0.00003 4.19807 198 N 10 dxy Ryd( 3d) 0.00188 1.67042 199 N 10 dxy Ryd( 4d) 0.00008 5.03990 200 N 10 dxz Ryd( 3d) 0.00107 1.56817 201 N 10 dxz Ryd( 4d) 0.00014 4.86952 202 N 10 dyz Ryd( 3d) 0.00032 1.46742 203 N 10 dyz Ryd( 4d) 0.00010 4.78737 204 N 10 dx2y2 Ryd( 3d) 0.00123 1.64582 205 N 10 dx2y2 Ryd( 4d) 0.00011 5.06850 206 N 10 dz2 Ryd( 3d) 0.00303 1.66749 207 N 10 dz2 Ryd( 4d) 0.00007 4.94352 208 C 11 S Cor( 1S) 1.99933 -10.11361 209 C 11 S Val( 2S) 1.08543 -0.31279 210 C 11 S Ryd( 4S) 0.00071 1.01836 211 C 11 S Ryd( 3S) 0.00002 0.54730 212 C 11 S Ryd( 5S) 0.00000 23.35799 213 C 11 px Val( 2p) 1.18384 -0.15329 214 C 11 px Ryd( 4p) 0.00226 0.68130 215 C 11 px Ryd( 3p) 0.00009 0.43959 216 C 11 px Ryd( 5p) 0.00004 2.84485 217 C 11 py Val( 2p) 0.86672 -0.13353 218 C 11 py Ryd( 4p) 0.00225 0.60643 219 C 11 py Ryd( 3p) 0.00019 0.43331 220 C 11 py Ryd( 5p) 0.00008 2.78432 221 C 11 pz Val( 2p) 1.20283 -0.15981 222 C 11 pz Ryd( 4p) 0.00131 0.59120 223 C 11 pz Ryd( 3p) 0.00010 0.46370 224 C 11 pz Ryd( 5p) 0.00002 2.82213 225 C 11 dxy Ryd( 3d) 0.00107 1.77090 226 C 11 dxy Ryd( 4d) 0.00009 2.95705 227 C 11 dxz Ryd( 3d) 0.00116 1.68472 228 C 11 dxz Ryd( 4d) 0.00004 2.85384 229 C 11 dyz Ryd( 3d) 0.00032 1.62887 230 C 11 dyz Ryd( 4d) 0.00017 2.75097 231 C 11 dx2y2 Ryd( 3d) 0.00149 1.80058 232 C 11 dx2y2 Ryd( 4d) 0.00006 3.00180 233 C 11 dz2 Ryd( 3d) 0.00185 1.84451 234 C 11 dz2 Ryd( 4d) 0.00002 3.03869 235 H 12 S Val( 1S) 0.77129 -0.00068 236 H 12 S Ryd( 3S) 0.00061 1.59981 237 H 12 S Ryd( 2S) 0.00016 1.00940 238 H 12 px Ryd( 2p) 0.00018 2.36618 239 H 12 py Ryd( 2p) 0.00018 2.47846 240 H 12 pz Ryd( 2p) 0.00011 2.01632 241 H 13 S Val( 1S) 0.79164 -0.01953 242 H 13 S Ryd( 2S) 0.00058 1.10233 243 H 13 S Ryd( 3S) 0.00019 1.55528 244 H 13 px Ryd( 2p) 0.00012 1.94623 245 H 13 py Ryd( 2p) 0.00013 2.09246 246 H 13 pz Ryd( 2p) 0.00025 2.78254 247 H 14 S Val( 1S) 0.79918 -0.02502 248 H 14 S Ryd( 2S) 0.00057 0.55104 249 H 14 S Ryd( 3S) 0.00018 2.07834 250 H 14 px Ryd( 2p) 0.00022 2.60511 251 H 14 py Ryd( 2p) 0.00013 2.13113 252 H 14 pz Ryd( 2p) 0.00011 2.08750 253 C 15 S Cor( 1S) 1.99933 -10.11261 254 C 15 S Val( 2S) 1.08619 -0.31213 255 C 15 S Ryd( 4S) 0.00071 1.02157 256 C 15 S Ryd( 3S) 0.00002 0.51564 257 C 15 S Ryd( 5S) 0.00000 23.38645 258 C 15 px Val( 2p) 1.01987 -0.13970 259 C 15 px Ryd( 4p) 0.00205 0.65680 260 C 15 px Ryd( 3p) 0.00018 0.44477 261 C 15 px Ryd( 5p) 0.00006 2.78805 262 C 15 py Val( 2p) 1.04197 -0.14606 263 C 15 py Ryd( 4p) 0.00245 0.63257 264 C 15 py Ryd( 3p) 0.00010 0.45361 265 C 15 py Ryd( 5p) 0.00006 2.83079 266 C 15 pz Val( 2p) 1.19120 -0.15783 267 C 15 pz Ryd( 4p) 0.00133 0.58536 268 C 15 pz Ryd( 3p) 0.00010 0.47379 269 C 15 pz Ryd( 5p) 0.00002 2.81291 270 C 15 dxy Ryd( 3d) 0.00174 1.83146 271 C 15 dxy Ryd( 4d) 0.00003 3.05442 272 C 15 dxz Ryd( 3d) 0.00087 1.69976 273 C 15 dxz Ryd( 4d) 0.00009 2.87399 274 C 15 dyz Ryd( 3d) 0.00069 1.60511 275 C 15 dyz Ryd( 4d) 0.00013 2.74480 276 C 15 dx2y2 Ryd( 3d) 0.00083 1.72977 277 C 15 dx2y2 Ryd( 4d) 0.00012 2.91473 278 C 15 dz2 Ryd( 3d) 0.00180 1.84232 279 C 15 dz2 Ryd( 4d) 0.00002 3.04247 280 H 16 S Val( 1S) 0.76900 0.00230 281 H 16 S Ryd( 3S) 0.00061 1.57906 282 H 16 S Ryd( 2S) 0.00016 1.02926 283 H 16 px Ryd( 2p) 0.00011 2.11413 284 H 16 py Ryd( 2p) 0.00026 2.76731 285 H 16 pz Ryd( 2p) 0.00010 1.98597 286 H 17 S Val( 1S) 0.79961 -0.02439 287 H 17 S Ryd( 2S) 0.00058 0.55604 288 H 17 S Ryd( 3S) 0.00018 2.07196 289 H 17 px Ryd( 2p) 0.00026 2.68733 290 H 17 py Ryd( 2p) 0.00010 2.04385 291 H 17 pz Ryd( 2p) 0.00011 2.09161 292 H 18 S Val( 1S) 0.79162 -0.01846 293 H 18 S Ryd( 2S) 0.00057 1.09048 294 H 18 S Ryd( 3S) 0.00018 1.57061 295 H 18 px Ryd( 2p) 0.00012 2.03281 296 H 18 py Ryd( 2p) 0.00012 1.98979 297 H 18 pz Ryd( 2p) 0.00026 2.80149 298 H 19 S Val( 1S) 0.55981 0.02902 299 H 19 S Ryd( 2S) 0.00481 0.66135 300 H 19 S Ryd( 3S) 0.00027 2.28407 301 H 19 px Ryd( 2p) 0.00031 2.24875 302 H 19 py Ryd( 2p) 0.00018 2.19431 303 H 19 pz Ryd( 2p) 0.00029 2.86912 304 H 20 S Val( 1S) 0.82322 0.03918 305 H 20 S Ryd( 2S) 0.00476 0.53223 306 H 20 S Ryd( 3S) 0.00035 2.24495 307 H 20 px Ryd( 2p) 0.00009 2.38901 308 H 20 py Ryd( 2p) 0.00037 1.98826 309 H 20 pz Ryd( 2p) 0.00037 2.95256 310 O 21 S Cor( 1S) 1.99975 -18.79692 311 O 21 S Val( 2S) 1.70426 -0.84241 312 O 21 S Ryd( 4S) 0.00034 1.89185 313 O 21 S Ryd( 3S) 0.00019 1.29648 314 O 21 S Ryd( 5S) 0.00000 49.63917 315 O 21 px Val( 2p) 1.79278 -0.21791 316 O 21 px Ryd( 3p) 0.00288 0.73857 317 O 21 px Ryd( 4p) 0.00015 1.27259 318 O 21 px Ryd( 5p) 0.00002 5.18166 319 O 21 py Val( 2p) 1.59909 -0.24961 320 O 21 py Ryd( 3p) 0.00100 0.68777 321 O 21 py Ryd( 4p) 0.00011 1.41259 322 O 21 py Ryd( 5p) 0.00011 5.36482 323 O 21 pz Val( 2p) 1.53094 -0.20947 324 O 21 pz Ryd( 3p) 0.00147 0.60720 325 O 21 pz Ryd( 4p) 0.00010 1.08433 326 O 21 pz Ryd( 5p) 0.00001 4.96944 327 O 21 dxy Ryd( 3d) 0.00594 1.94615 328 O 21 dxy Ryd( 4d) 0.00007 7.04921 329 O 21 dxz Ryd( 3d) 0.00066 1.56894 330 O 21 dxz Ryd( 4d) 0.00001 6.82605 331 O 21 dyz Ryd( 3d) 0.00532 1.69338 332 O 21 dyz Ryd( 4d) 0.00004 6.93404 333 O 21 dx2y2 Ryd( 3d) 0.00643 1.96865 334 O 21 dx2y2 Ryd( 4d) 0.00006 7.03380 335 O 21 dz2 Ryd( 3d) 0.00218 1.75929 336 O 21 dz2 Ryd( 4d) 0.00001 6.92485 337 H 22 S Val( 1S) 0.81783 0.04675 338 H 22 S Ryd( 2S) 0.00137 0.69903 339 H 22 S Ryd( 3S) 0.00020 2.23837 340 H 22 px Ryd( 2p) 0.00011 2.25466 341 H 22 py Ryd( 2p) 0.00027 2.48735 342 H 22 pz Ryd( 2p) 0.00018 2.44822 343 H 23 S Val( 1S) 0.82127 0.04472 344 H 23 S Ryd( 2S) 0.00139 0.69265 345 H 23 S Ryd( 3S) 0.00021 2.23683 346 H 23 px Ryd( 2p) 0.00009 2.16776 347 H 23 py Ryd( 2p) 0.00022 2.31414 348 H 23 pz Ryd( 2p) 0.00026 2.70433 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 8 1 low occupancy (<1.9990e) core orbital found on C 9 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom N 10 Population inversion found on atom C 11 Population inversion found on atom H 12 Population inversion found on atom C 15 Population inversion found on atom H 16 Population inversion found on atom O 21 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.03272 1.99923 4.01254 0.02095 6.03272 C 2 -0.58495 1.99936 4.57542 0.01017 6.58495 H 3 0.19892 0.00000 0.79992 0.00115 0.80108 H 4 0.19771 0.00000 0.80058 0.00171 0.80229 H 5 0.20001 0.00000 0.79829 0.00170 0.79999 O 6 -0.59091 1.99972 6.57064 0.02054 8.59091 C 7 0.73188 1.99921 3.22876 0.04015 5.26812 C 8 -0.32597 1.99870 4.28956 0.03771 6.32597 C 9 -0.18980 1.99888 4.16137 0.02954 6.18980 N 10 -0.47879 1.99948 5.45724 0.02207 7.47879 C 11 -0.35152 1.99933 4.33882 0.01338 6.35152 H 12 0.22747 0.00000 0.77129 0.00124 0.77253 H 13 0.20711 0.00000 0.79164 0.00126 0.79289 H 14 0.19960 0.00000 0.79918 0.00121 0.80040 C 15 -0.35197 1.99933 4.33924 0.01341 6.35197 H 16 0.22976 0.00000 0.76900 0.00124 0.77024 H 17 0.19917 0.00000 0.79961 0.00122 0.80083 H 18 0.20714 0.00000 0.79162 0.00125 0.79286 H 19 0.43433 0.00000 0.55981 0.00586 0.56567 H 20 0.17084 0.00000 0.82322 0.00594 0.82916 O 21 -0.65393 1.99975 6.62707 0.02711 8.65393 H 22 0.18004 0.00000 0.81783 0.00214 0.81996 H 23 0.17657 0.00000 0.82127 0.00217 0.82343 ======================================================================= * Total * -0.00000 19.99299 57.74390 0.26311 78.00000 Natural Population -------------------------------------------------------- Core 19.99299 ( 99.9649% of 20) Valence 57.74390 ( 99.5585% of 58) Natural Minimal Basis 77.73689 ( 99.6627% of 78) Natural Rydberg Basis 0.26311 ( 0.3373% of 78) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.02)2p( 2.99)3d( 0.01)4p( 0.01) C 2 [core]2S( 1.09)2p( 3.48) H 3 1S( 0.80) H 4 1S( 0.80) H 5 1S( 0.80) O 6 [core]2S( 1.63)2p( 4.94)3p( 0.01) C 7 [core]2S( 0.78)2p( 2.45)4p( 0.03)4d( 0.01) C 8 [core]2S( 1.12)2p( 3.17)3S( 0.01)3p( 0.01)3d( 0.01) C 9 [core]2S( 0.96)2p( 3.20)3S( 0.01)3p( 0.01) N 10 [core]2S( 1.32)2p( 4.14)3d( 0.01)4p( 0.01) C 11 [core]2S( 1.09)2p( 3.25)3d( 0.01)4p( 0.01) H 12 1S( 0.77) H 13 1S( 0.79) H 14 1S( 0.80) C 15 [core]2S( 1.09)2p( 3.25)3d( 0.01)4p( 0.01) H 16 1S( 0.77) H 17 1S( 0.80) H 18 1S( 0.79) H 19 1S( 0.56) H 20 1S( 0.82) O 21 [core]2S( 1.70)2p( 4.92)3p( 0.01)3d( 0.02) H 22 1S( 0.82) H 23 1S( 0.82) 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 76.45054 1.54946 10 25 0 4 5 4 0.16 2(2) 1.90 76.45054 1.54946 10 25 0 4 5 4 0.16 3(1) 1.80 76.62988 1.37012 10 25 0 4 1 4 0.14 4(2) 1.80 76.73776 1.26224 10 24 0 5 1 4 0.16 5(3) 1.80 76.62988 1.37012 10 25 0 4 1 4 0.14 6(4) 1.80 76.73776 1.26224 10 24 0 5 1 4 0.16 7(5) 1.80 76.62988 1.37012 10 25 0 4 1 4 0.14 8(6) 1.80 76.73776 1.26224 10 24 0 5 1 4 0.16 9(7) 1.80 76.62988 1.37012 10 25 0 4 1 4 0.14 10(8) 1.80 76.73776 1.26224 10 24 0 5 1 4 0.16 11(9) 1.80 76.62988 1.37012 10 25 0 4 1 4 0.14 12(1) 1.70 76.48663 1.51337 10 25 0 4 2 3 0.16 13(2) 1.70 76.62988 1.37012 10 25 0 4 1 4 0.14 14(3) 1.70 76.48663 1.51337 10 25 0 4 2 3 0.16 15(4) 1.70 76.62988 1.37012 10 25 0 4 1 4 0.14 16(1) 1.60 76.89297 1.10703 10 24 0 5 0 3 0.16 17(2) 1.60 76.89297 1.10703 10 24 0 5 0 3 0.16 18(1) 1.50 75.34538 2.65462 10 23 0 6 1 5 0.74 19(2) 1.50 76.43656 1.56344 10 23 0 6 0 3 0.64 20(3) 1.50 76.43656 1.56344 10 23 0 6 0 3 0.64 21(1) 1.60 76.89297 1.10703 10 24 0 5 0 3 0.16 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 8 1 low occupancy (<1.9990e) core orbital found on C 9 -------------------------------------------------------- Core 19.99295 ( 99.965% of 20) Valence Lewis 56.90002 ( 98.103% of 58) ================== ============================ Total Lewis 76.89297 ( 98.581% of 78) ----------------------------------------------------- Valence non-Lewis 0.95162 ( 1.220% of 78) Rydberg non-Lewis 0.15541 ( 0.199% of 78) ================== ============================ Total non-Lewis 1.10703 ( 1.419% of 78) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99040) BD ( 1) C 1 - C 2 ( 50.08%) 0.7077* C 1 s( 30.47%)p 2.28( 69.44%)d 0.00( 0.08%) -0.0000 0.5511 -0.0322 -0.0021 0.0000 -0.4324 0.0081 0.0105 -0.0006 0.7116 -0.0026 -0.0100 0.0039 -0.0295 -0.0005 -0.0004 -0.0003 -0.0199 -0.0003 0.0015 0.0000 -0.0021 0.0002 -0.0166 0.0011 -0.0129 0.0001 ( 49.92%) 0.7065* C 2 s( 29.36%)p 2.40( 70.53%)d 0.00( 0.11%) 0.0003 0.5414 -0.0229 0.0017 -0.0000 0.4411 -0.0054 0.0059 -0.0010 -0.7138 0.0134 -0.0122 0.0003 0.0293 -0.0010 0.0008 0.0001 -0.0254 0.0026 0.0008 0.0002 -0.0018 0.0004 -0.0116 0.0010 -0.0176 0.0032 2. (1.98828) BD ( 1) C 1 - O 6 ( 31.30%) 0.5594* C 1 s( 20.36%)p 3.90( 79.39%)d 0.01( 0.25%) -0.0001 -0.4501 0.0315 -0.0016 0.0011 -0.8643 0.0256 0.0062 0.0015 -0.1711 0.0236 -0.0098 0.0025 0.1271 -0.0051 0.0004 -0.0003 -0.0087 -0.0127 0.0114 0.0031 0.0013 0.0019 -0.0388 -0.0067 0.0243 0.0036 ( 68.70%) 0.8289* O 6 s( 28.26%)p 2.54( 71.69%)d 0.00( 0.05%) 0.0001 -0.5311 0.0234 -0.0003 -0.0000 0.8121 -0.0179 -0.0106 0.0021 0.2020 0.0095 -0.0020 -0.0029 -0.1264 0.0006 0.0006 -0.0000 -0.0161 -0.0029 0.0056 0.0008 0.0035 0.0001 -0.0068 -0.0040 0.0125 0.0003 3. (1.98519) BD ( 1) C 1 - H 22 ( 59.46%) 0.7711* C 1 s( 24.74%)p 3.04( 75.15%)d 0.00( 0.11%) 0.0000 -0.4969 -0.0227 -0.0004 -0.0003 0.2387 0.0027 0.0080 0.0016 0.5543 0.0009 0.0011 -0.0009 0.6220 0.0153 0.0063 0.0009 -0.0078 -0.0017 -0.0140 0.0017 -0.0232 -0.0033 0.0112 -0.0001 -0.0126 0.0007 ( 40.54%) 0.6367* H 22 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0038 0.0004 -0.0044 -0.0140 -0.0109 4. (1.98548) BD ( 1) C 1 - H 23 ( 59.31%) 0.7701* C 1 s( 24.69%)p 3.05( 75.20%)d 0.00( 0.11%) 0.0000 -0.4964 -0.0224 -0.0006 -0.0003 0.0660 -0.0006 0.0061 0.0012 0.3913 -0.0031 -0.0004 -0.0010 -0.7708 -0.0149 -0.0084 -0.0009 -0.0005 -0.0010 0.0043 -0.0012 0.0183 0.0039 0.0086 -0.0014 -0.0254 -0.0001 ( 40.69%) 0.6379* H 23 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0039 0.0004 -0.0012 -0.0112 0.0144 5. (1.98351) BD ( 1) C 2 - H 3 ( 59.80%) 0.7733* C 2 s( 23.16%)p 3.31( 76.74%)d 0.00( 0.09%) 0.0001 -0.4812 -0.0081 0.0002 -0.0003 0.8525 0.0000 -0.0057 -0.0009 0.1575 0.0133 0.0004 0.0009 -0.1252 -0.0017 0.0008 0.0000 -0.0123 -0.0004 0.0080 -0.0000 0.0024 -0.0004 -0.0214 -0.0025 0.0162 -0.0011 ( 40.20%) 0.6340* H 3 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0000 -0.0001 -0.0165 -0.0010 0.0022 6. (1.98849) BD ( 1) C 2 - H 4 ( 60.00%) 0.7746* C 2 s( 23.73%)p 3.21( 76.18%)d 0.00( 0.09%) -0.0000 0.4871 0.0065 -0.0004 -0.0001 0.2628 0.0072 0.0022 -0.0014 0.5565 -0.0050 -0.0023 0.0003 0.6188 0.0088 -0.0020 0.0016 0.0091 0.0023 0.0129 -0.0004 0.0236 0.0013 -0.0063 -0.0003 0.0085 0.0006 ( 40.00%) 0.6324* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0016 -0.0000 -0.0044 -0.0109 -0.0109 7. (1.98851) BD ( 1) C 2 - H 5 ( 60.12%) 0.7753* C 2 s( 23.79%)p 3.20( 76.12%)d 0.00( 0.09%) -0.0000 0.4877 0.0066 -0.0004 -0.0001 0.0889 0.0049 0.0026 -0.0017 0.3923 -0.0067 -0.0019 0.0001 -0.7741 -0.0090 0.0021 -0.0012 0.0013 0.0020 -0.0061 0.0002 -0.0198 -0.0014 -0.0038 0.0002 0.0217 0.0012 ( 39.88%) 0.6315* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0016 -0.0000 -0.0014 -0.0080 0.0138 8. (1.99059) BD ( 1) O 6 - C 7 ( 69.10%) 0.8312* O 6 s( 31.35%)p 2.19( 68.57%)d 0.00( 0.08%) -0.0000 0.5599 -0.0040 0.0019 -0.0002 0.5223 -0.0117 -0.0034 0.0012 -0.6421 0.0047 0.0034 0.0031 -0.0197 0.0001 -0.0004 -0.0005 -0.0192 -0.0036 -0.0001 0.0004 -0.0007 0.0001 -0.0130 -0.0022 -0.0153 -0.0007 ( 30.90%) 0.5559* C 7 s( 26.26%)p 2.80( 73.53%)d 0.01( 0.21%) -0.0001 0.5124 0.0080 0.0012 -0.0005 -0.6034 -0.0010 0.0028 0.0035 0.6072 -0.0398 -0.0011 -0.0077 0.0283 0.0020 0.0011 0.0001 -0.0402 0.0090 0.0008 0.0005 0.0014 -0.0005 -0.0055 0.0027 -0.0193 0.0059 9. (1.96241) BD ( 1) C 7 - C 8 ( 51.53%) 0.7178* C 7 s( 39.97%)p 1.50( 59.99%)d 0.00( 0.04%) 0.0001 0.6321 0.0142 0.0005 0.0008 0.7302 0.0246 -0.0117 -0.0020 0.2010 0.0089 -0.0037 -0.0007 -0.1591 0.0121 0.0017 0.0027 0.0116 -0.0037 -0.0067 0.0029 -0.0012 0.0010 0.0113 -0.0075 -0.0018 0.0044 ( 48.47%) 0.6962* C 8 s( 31.65%)p 2.15( 68.10%)d 0.01( 0.24%) -0.0005 0.5618 -0.0297 -0.0046 -0.0003 -0.7689 0.0232 0.0026 0.0019 -0.2046 0.0100 0.0011 0.0002 0.2172 0.0135 -0.0001 0.0007 0.0164 0.0027 -0.0320 -0.0041 -0.0063 -0.0021 0.0320 0.0024 0.0031 -0.0068 10. (1.99410) BD ( 1) C 7 - O 21 ( 34.44%) 0.5868* C 7 s( 30.40%)p 2.29( 69.49%)d 0.00( 0.11%) 0.0000 0.5509 -0.0226 -0.0027 -0.0015 -0.1948 0.0130 0.0019 0.0034 -0.6748 0.0549 0.0062 -0.0034 0.4452 0.0017 0.0080 0.0051 0.0135 -0.0048 -0.0063 -0.0003 -0.0188 0.0030 -0.0179 0.0071 -0.0082 0.0055 ( 65.56%) 0.8097* O 21 s( 35.94%)p 1.77( 63.57%)d 0.01( 0.48%) 0.0000 0.5995 -0.0047 -0.0061 -0.0002 0.2862 -0.0061 0.0006 -0.0004 0.7134 -0.0195 0.0003 -0.0024 0.2108 0.0012 0.0016 -0.0003 0.0356 0.0026 -0.0003 -0.0002 0.0015 -0.0010 -0.0480 -0.0032 -0.0351 -0.0024 11. (1.99080) BD ( 2) C 7 - O 21 ( 28.62%) 0.5350* C 7 s( 3.33%)p29.02( 96.52%)d 0.05( 0.16%) 0.0001 -0.1817 0.0150 -0.0020 0.0013 0.2493 0.0051 0.0023 0.0027 0.3582 -0.0204 0.0024 0.0012 0.8788 0.0333 0.0228 0.0151 -0.0126 0.0006 -0.0115 -0.0036 -0.0316 0.0008 0.0080 -0.0029 0.0136 -0.0024 ( 71.38%) 0.8449* O 21 s( 4.38%)p21.74( 95.25%)d 0.08( 0.37%) -0.0000 -0.2093 0.0009 0.0015 0.0001 0.0704 0.0022 -0.0013 0.0007 -0.1362 0.0062 0.0010 0.0008 0.9638 -0.0070 0.0047 -0.0022 -0.0011 -0.0007 0.0146 0.0008 0.0576 0.0012 0.0130 0.0013 -0.0034 0.0006 12. (1.97768) BD ( 1) C 8 - C 9 ( 47.24%) 0.6873* C 8 s( 41.54%)p 1.40( 58.22%)d 0.01( 0.24%) -0.0004 0.6417 -0.0594 0.0062 0.0003 0.5552 -0.0311 -0.0000 0.0042 0.1932 -0.0106 0.0003 0.0013 0.4850 -0.0169 -0.0004 0.0045 0.0138 0.0016 0.0310 0.0115 0.0118 0.0032 0.0200 0.0017 0.0232 -0.0007 ( 52.76%) 0.7264* C 9 s( 45.66%)p 1.19( 54.24%)d 0.00( 0.09%) 0.0002 0.6748 0.0364 0.0047 -0.0003 -0.5424 0.0261 0.0016 -0.0036 -0.1420 0.0074 0.0016 -0.0013 -0.4767 0.0015 0.0020 -0.0036 0.0078 -0.0017 0.0228 0.0055 0.0075 0.0010 0.0113 -0.0032 0.0111 -0.0006 13. (1.95638) BD ( 2) C 8 - C 9 ( 37.35%) 0.6111* C 8 s( 0.01%)p99.99( 99.80%)d12.68( 0.18%) -0.0000 -0.0119 0.0008 0.0017 -0.0005 -0.2773 0.0101 -0.0002 0.0013 0.9581 -0.0268 -0.0026 -0.0039 -0.0482 0.0024 0.0011 -0.0003 0.0051 0.0093 -0.0106 -0.0029 0.0384 0.0063 -0.0076 -0.0056 -0.0023 -0.0007 ( 62.65%) 0.7915* C 9 s( 0.01%)p99.99( 99.95%)d 3.98( 0.04%) -0.0000 -0.0100 -0.0024 -0.0005 0.0001 -0.2397 -0.0094 -0.0016 0.0000 0.9695 0.0327 0.0061 0.0009 -0.0305 -0.0015 -0.0003 0.0002 -0.0055 -0.0035 0.0042 -0.0006 -0.0183 0.0027 0.0042 0.0016 0.0008 -0.0001 14. (1.98115) BD ( 1) C 9 - N 10 ( 30.34%) 0.5508* C 9 s( 20.24%)p 3.93( 79.60%)d 0.01( 0.16%) 0.0001 -0.4497 0.0061 -0.0110 0.0003 -0.8022 0.0403 0.0066 0.0003 -0.1923 0.0093 0.0024 -0.0002 0.3369 -0.0161 0.0012 -0.0008 -0.0121 -0.0012 0.0250 0.0038 0.0058 0.0012 -0.0255 -0.0022 0.0081 0.0065 ( 69.66%) 0.8346* N 10 s( 27.42%)p 2.64( 72.52%)d 0.00( 0.06%) -0.0000 -0.5236 0.0017 -0.0025 -0.0000 0.7372 0.0137 -0.0060 -0.0014 0.1657 0.0037 -0.0016 -0.0004 -0.3925 0.0016 -0.0030 -0.0010 -0.0079 0.0007 0.0142 -0.0010 0.0032 -0.0003 -0.0162 0.0014 0.0061 -0.0017 15. (1.97783) BD ( 1) C 9 - H 20 ( 60.02%) 0.7747* C 9 s( 34.20%)p 1.92( 65.71%)d 0.00( 0.09%) -0.0003 0.5839 -0.0302 -0.0087 0.0003 0.0065 0.0234 0.0037 -0.0026 0.0330 0.0060 0.0015 -0.0010 0.8095 -0.0014 -0.0042 -0.0043 0.0007 -0.0032 0.0094 -0.0024 0.0041 -0.0008 0.0009 -0.0060 0.0279 0.0014 ( 39.98%) 0.6323* H 20 s( 99.97%)p 0.00( 0.03%) 0.9997 0.0125 0.0020 0.0014 -0.0003 -0.0184 16. (1.99046) BD ( 1) N 10 - C 11 ( 64.68%) 0.8042* N 10 s( 26.55%)p 2.76( 73.35%)d 0.00( 0.10%) -0.0000 0.5152 0.0020 -0.0090 0.0002 0.2670 0.0016 -0.0024 -0.0002 0.7993 -0.0094 0.0013 0.0010 0.1523 0.0081 -0.0006 0.0013 0.0173 -0.0003 0.0051 -0.0010 0.0082 -0.0006 -0.0199 0.0006 -0.0154 0.0017 ( 35.32%) 0.5943* C 11 s( 22.76%)p 3.39( 77.07%)d 0.01( 0.17%) 0.0001 0.4765 0.0220 0.0007 0.0010 -0.2470 0.0115 0.0015 0.0001 -0.8247 0.0357 0.0062 -0.0011 -0.1666 0.0176 -0.0022 -0.0015 0.0173 0.0025 0.0029 0.0009 0.0111 0.0013 -0.0302 -0.0009 -0.0188 -0.0017 17. (1.99022) BD ( 1) N 10 - C 15 ( 64.75%) 0.8047* N 10 s( 26.51%)p 2.77( 73.38%)d 0.00( 0.10%) -0.0000 0.5148 0.0023 -0.0086 0.0002 0.6034 -0.0032 -0.0017 0.0002 -0.5722 0.0095 -0.0022 -0.0009 0.2053 0.0072 -0.0005 0.0013 -0.0254 0.0006 0.0107 -0.0012 -0.0070 0.0003 0.0031 0.0001 -0.0143 0.0017 ( 35.25%) 0.5937* C 15 s( 22.70%)p 3.40( 77.13%)d 0.01( 0.17%) 0.0001 0.4759 0.0219 0.0006 0.0010 -0.5965 0.0264 0.0042 -0.0004 0.6040 -0.0251 -0.0050 0.0011 -0.2211 0.0200 -0.0018 -0.0016 -0.0338 -0.0021 0.0106 0.0017 -0.0116 -0.0009 -0.0027 0.0016 -0.0173 -0.0016 18. (1.98060) BD ( 1) N 10 - H 19 ( 73.16%) 0.8553* N 10 s( 19.55%)p 4.11( 80.29%)d 0.01( 0.16%) 0.0001 -0.4417 -0.0134 -0.0124 0.0006 0.1410 0.0006 -0.0053 0.0001 0.0688 0.0002 -0.0015 0.0000 0.8822 0.0035 0.0036 -0.0006 -0.0007 0.0000 -0.0110 0.0006 -0.0053 0.0002 -0.0003 -0.0001 -0.0385 0.0011 ( 26.84%) 0.5181* H 19 s( 99.95%)p 0.00( 0.05%) -0.9996 0.0190 -0.0008 -0.0112 -0.0036 -0.0186 19. (1.98979) BD ( 1) C 11 - H 12 ( 61.40%) 0.7836* C 11 s( 26.01%)p 2.84( 73.88%)d 0.00( 0.11%) -0.0001 0.5100 -0.0025 0.0005 -0.0001 -0.6035 -0.0143 0.0024 0.0007 0.5343 -0.0028 0.0045 -0.0002 -0.2980 -0.0073 0.0004 0.0000 -0.0240 -0.0007 0.0157 0.0000 -0.0118 0.0001 0.0092 -0.0005 -0.0077 -0.0010 ( 38.60%) 0.6213* H 12 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0009 0.0001 0.0115 -0.0124 0.0040 20. (1.99101) BD ( 1) C 11 - H 13 ( 60.45%) 0.7775* C 11 s( 25.66%)p 2.89( 74.22%)d 0.00( 0.12%) 0.0000 0.5065 -0.0057 0.0009 -0.0004 0.0891 -0.0023 0.0001 0.0000 0.0924 -0.0173 0.0047 -0.0000 0.8517 0.0083 -0.0002 0.0016 0.0001 -0.0007 0.0059 -0.0004 -0.0013 0.0028 0.0019 -0.0004 0.0339 0.0006 ( 39.55%) 0.6289* H 13 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0011 0.0002 -0.0018 -0.0051 -0.0161 21. (1.99113) BD ( 1) C 11 - H 14 ( 60.06%) 0.7750* C 11 s( 25.61%)p 2.90( 74.27%)d 0.00( 0.12%) -0.0001 0.5060 -0.0034 -0.0019 -0.0001 0.7515 0.0083 0.0022 -0.0015 0.1457 -0.0149 0.0048 -0.0014 -0.3954 -0.0061 0.0012 -0.0005 0.0025 0.0017 -0.0249 0.0001 -0.0006 -0.0024 0.0236 -0.0003 -0.0048 0.0005 ( 39.94%) 0.6320* H 14 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0009 0.0002 -0.0147 -0.0066 0.0062 22. (1.98974) BD ( 1) C 15 - H 16 ( 61.52%) 0.7843* C 15 s( 26.06%)p 2.83( 73.83%)d 0.00( 0.11%) 0.0001 -0.5105 0.0026 -0.0006 0.0001 0.2847 0.0139 -0.0044 -0.0004 0.7720 0.0048 0.0029 -0.0005 0.2469 0.0073 -0.0006 -0.0001 -0.0217 0.0000 -0.0070 -0.0001 -0.0160 0.0003 0.0156 0.0009 0.0097 0.0009 ( 38.48%) 0.6204* H 16 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0009 -0.0001 -0.0046 -0.0166 -0.0028 23. (1.99104) BD ( 1) C 15 - H 17 ( 60.04%) 0.7748* C 15 s( 25.61%)p 2.90( 74.27%)d 0.00( 0.12%) -0.0001 0.5061 -0.0033 -0.0019 -0.0001 0.7404 0.0004 0.0042 -0.0020 0.1887 0.0167 -0.0032 0.0005 -0.3982 -0.0071 0.0015 -0.0006 0.0164 -0.0013 -0.0232 -0.0009 -0.0103 0.0024 0.0166 0.0011 -0.0041 0.0002 ( 39.96%) 0.6321* H 17 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0010 0.0002 -0.0162 -0.0005 0.0060 24. (1.99100) BD ( 1) C 15 - H 18 ( 60.45%) 0.7775* C 15 s( 25.67%)p 2.89( 74.21%)d 0.00( 0.12%) 0.0000 0.5066 -0.0057 0.0010 -0.0004 0.1076 -0.0102 0.0024 -0.0001 0.0220 0.0151 -0.0042 0.0001 0.8542 0.0070 0.0002 0.0015 0.0017 0.0002 0.0036 0.0009 0.0084 -0.0028 0.0007 -0.0007 0.0333 0.0010 ( 39.55%) 0.6289* H 18 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0010 0.0002 -0.0037 0.0026 -0.0164 25. (1.99922) CR ( 1) C 1 s(100.00%) 1.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 26. (1.99936) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0002 0.0000 -0.0000 0.0000 0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 27. (1.99972) CR ( 1) O 6 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 28. (1.99922) CR ( 1) C 7 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 29. (1.99867) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0005 -0.0001 -0.0000 -0.0000 -0.0005 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0019 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 30. (1.99889) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 31. (1.99948) CR ( 1) N 10 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 -0.0000 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 32. (1.99932) CR ( 1) C 11 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 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99932) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 34. (1.99975) CR ( 1) O 21 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0003 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.96552) LP ( 1) O 6 s( 40.41%)p 1.47( 59.55%)d 0.00( 0.04%) -0.0001 0.6355 0.0148 -0.0003 0.0001 0.2160 -0.0032 -0.0032 0.0002 0.7331 0.0110 0.0082 0.0030 -0.1061 0.0001 -0.0005 -0.0003 -0.0093 0.0013 -0.0001 0.0004 0.0038 -0.0001 0.0167 -0.0021 0.0049 0.0011 36. (1.82525) LP ( 2) O 6 s( 0.01%)p99.99( 99.90%)d 6.05( 0.08%) 0.0000 0.0114 0.0022 0.0005 0.0000 0.1380 0.0052 0.0003 0.0001 0.0920 0.0026 0.0010 -0.0002 0.9856 0.0089 0.0041 -0.0016 -0.0035 0.0004 0.0018 -0.0017 -0.0276 0.0041 0.0028 -0.0006 0.0045 -0.0004 37. (1.64876) LP ( 1) C 8 s( 27.22%)p 2.67( 72.55%)d 0.01( 0.23%) 0.0020 0.5189 0.0540 0.0005 0.0003 0.1382 0.0175 0.0025 -0.0014 0.0044 0.0042 0.0037 -0.0008 -0.8391 -0.0445 -0.0026 -0.0015 0.0033 -0.0011 0.0125 -0.0025 -0.0008 0.0002 0.0050 -0.0019 -0.0457 0.0045 38. (1.97861) LP ( 1) O 21 s( 59.51%)p 0.68( 40.40%)d 0.00( 0.09%) -0.0005 0.7714 0.0029 0.0031 0.0001 -0.1651 0.0031 0.0000 -0.0014 -0.6066 0.0033 -0.0017 -0.0043 0.0931 -0.0003 0.0002 0.0006 -0.0115 -0.0006 0.0022 0.0002 0.0071 0.0002 0.0213 0.0003 0.0149 0.0005 39. (1.83612) LP ( 2) O 21 s( 0.10%)p99.99( 99.56%)d 3.26( 0.33%) 0.0000 0.0319 0.0013 0.0017 -0.0001 -0.9393 -0.0127 0.0055 -0.0005 0.3144 0.0029 -0.0014 -0.0003 0.1200 0.0013 0.0004 -0.0004 -0.0458 0.0021 0.0097 -0.0004 0.0034 -0.0000 -0.0335 0.0019 -0.0029 0.0003 40. (0.00375) RY*( 1) C 1 s( 26.13%)p 2.39( 62.44%)d 0.44( 11.43%) 0.0000 0.0027 0.5094 -0.0422 -0.0073 0.0187 0.5231 -0.1275 -0.0751 0.0291 -0.5642 -0.0789 0.0149 -0.0033 -0.0529 0.0136 -0.0061 0.2706 -0.0337 0.0291 -0.0085 -0.0344 0.0247 -0.1739 0.0502 0.0661 -0.0099 41. (0.00233) RY*( 2) C 1 s( 21.63%)p 2.76( 59.63%)d 0.87( 18.73%) 0.0000 0.0134 0.4607 0.0597 -0.0189 0.0244 0.0296 -0.1682 -0.0243 0.0408 0.7148 -0.1011 -0.1878 -0.0089 -0.0741 0.0380 0.0298 0.3446 -0.1502 -0.0161 -0.0112 -0.0225 0.0006 -0.0409 0.0677 0.1628 -0.1115 42. (0.00198) RY*( 3) C 1 s( 0.06%)p99.99( 63.38%)d99.99( 36.56%) -0.0000 -0.0002 0.0250 -0.0013 0.0005 -0.0036 0.0971 0.0265 0.0282 -0.0022 0.0208 0.0168 0.0221 -0.0327 0.7172 0.2451 0.2147 -0.0516 -0.0147 -0.4475 0.1037 -0.1803 -0.3031 -0.0445 0.0369 0.1505 0.0359 43. (0.00113) RY*( 4) C 1 s( 6.91%)p 8.94( 61.80%)d 4.53( 31.29%) 0.0000 -0.0056 0.2568 0.0533 0.0170 -0.0141 -0.6559 0.0648 0.0269 0.0270 -0.3147 0.1386 -0.2092 0.0007 -0.0930 0.1064 0.0016 0.1716 0.1480 -0.1481 -0.0366 0.1055 -0.0988 -0.0616 -0.2511 0.3563 -0.1536 44. (0.00107) RY*( 5) C 1 s( 2.16%)p20.55( 44.36%)d24.77( 53.48%) 0.0000 -0.0005 0.1333 -0.0616 -0.0049 -0.0185 -0.1390 -0.1583 0.0690 0.0095 -0.0640 0.0742 -0.0735 -0.0022 0.5224 -0.3224 0.0471 0.1343 0.0401 0.5847 0.0086 -0.1608 0.0717 0.3406 -0.1353 -0.0537 -0.0707 45. (0.00094) RY*( 6) C 1 s( 0.58%)p44.50( 25.92%)d99.99( 73.50%) -0.0000 -0.0019 0.0035 0.0762 -0.0017 0.0451 -0.0305 0.3322 -0.2428 0.0030 0.0951 -0.1597 -0.0167 -0.0070 0.1582 -0.1602 0.0366 -0.1942 0.1468 0.3596 0.0121 -0.0716 0.0017 -0.7088 0.0180 0.1911 -0.0435 46. (0.00033) RY*( 7) C 1 s( 36.80%)p 1.38( 50.80%)d 0.34( 12.40%) -0.0000 -0.0026 -0.0468 0.6048 -0.0088 -0.0015 -0.0534 -0.3084 0.4244 -0.0071 -0.1191 -0.2234 -0.4051 0.0018 0.0308 -0.0243 -0.0083 -0.1211 -0.0129 -0.0076 0.0872 -0.0406 0.0139 -0.1929 0.1172 -0.2153 0.0487 47. (0.00022) RY*( 8) C 1 s( 13.12%)p 2.36( 30.89%)d 4.27( 55.99%) 0.0000 0.0020 0.3195 -0.1669 -0.0349 0.0103 -0.0312 -0.1060 0.0300 0.0074 0.0449 0.2666 -0.1761 -0.0073 0.0111 0.4373 -0.0141 -0.4921 -0.0296 0.1828 -0.4425 -0.0840 0.0668 -0.0494 -0.0154 -0.1339 0.2357 48. (0.00018) RY*( 9) C 1 s( 14.63%)p 2.39( 35.02%)d 3.44( 50.35%) 0.0000 0.0033 0.3594 -0.1297 0.0187 0.0075 -0.0077 -0.0519 -0.0148 0.0112 0.0461 0.2855 -0.0864 0.0069 -0.0087 -0.5039 0.0434 -0.4220 0.0319 -0.2147 0.3935 0.3145 -0.0486 -0.0073 0.1108 -0.0824 0.0555 49. (0.00008) RY*(10) C 1 s( 10.03%)p 5.83( 58.50%)d 3.14( 31.47%) 50. (0.00006) RY*(11) C 1 s( 8.50%)p 3.90( 33.11%)d 6.87( 58.40%) 51. (0.00000) RY*(12) C 1 s( 0.11%)p99.99( 98.81%)d 9.88( 1.08%) 52. (0.00001) RY*(13) C 1 s( 33.88%)p 1.33( 44.90%)d 0.63( 21.22%) 53. (0.00001) RY*(14) C 1 s( 1.46%)p 5.40( 7.90%)d62.01( 90.64%) 54. (0.00000) RY*(15) C 1 s( 13.17%)p 6.09( 80.21%)d 0.50( 6.62%) 55. (0.00000) RY*(16) C 1 s( 1.08%)p28.78( 31.01%)d63.03( 67.91%) 56. (0.00000) RY*(17) C 1 s( 9.78%)p 8.54( 83.52%)d 0.69( 6.70%) 57. (0.00000) RY*(18) C 1 s( 0.01%)p 1.00( 4.69%)d20.34( 95.31%) 58. (0.00000) RY*(19) C 1 s( 98.90%)p 0.01( 0.63%)d 0.00( 0.46%) 59. (0.00001) RY*(20) C 1 s( 0.27%)p32.40( 8.61%)d99.99( 91.13%) 60. (0.00001) RY*(21) C 1 s( 0.15%)p84.96( 12.51%)d99.99( 87.34%) 61. (0.00000) RY*(22) C 1 s( 0.38%)p 5.82( 2.18%)d99.99( 97.44%) 62. (0.00228) RY*( 1) C 2 s( 9.33%)p 9.36( 87.36%)d 0.35( 3.31%) -0.0000 -0.0002 0.3053 -0.0111 -0.0003 0.0033 0.8919 0.0482 -0.0291 -0.0144 0.2100 0.1051 0.0543 0.0012 -0.1276 -0.0168 -0.0000 0.0804 0.0080 -0.0115 0.0312 -0.0107 -0.0046 -0.0031 -0.1450 -0.0077 0.0648 63. (0.00068) RY*( 2) C 2 s( 0.07%)p99.99( 78.69%)d99.99( 21.24%) 0.0000 0.0000 0.0078 0.0259 0.0029 -0.0031 0.0950 0.0183 0.0312 -0.0025 0.1072 0.0135 0.0227 -0.0235 0.8573 0.0999 0.1374 0.0272 0.0166 -0.0983 -0.0608 0.4215 0.1101 -0.0603 -0.0217 -0.0617 -0.0176 64. (0.00045) RY*( 3) C 2 s( 36.18%)p 1.67( 60.39%)d 0.09( 3.43%) -0.0000 -0.0031 0.3655 0.4776 -0.0120 0.0080 -0.0351 0.2035 -0.2488 -0.0143 -0.5180 0.1174 0.4599 0.0012 0.0572 -0.0389 -0.0265 -0.0519 0.0652 0.0379 -0.0242 -0.0179 -0.0090 -0.1364 0.0441 0.0452 -0.0487 65. (0.00024) RY*( 4) C 2 s( 33.05%)p 1.76( 58.28%)d 0.26( 8.67%) 0.0000 0.0031 -0.1167 0.5628 0.0089 -0.0185 -0.1732 0.0970 -0.0219 0.0179 0.7002 0.1643 0.1236 0.0026 -0.0486 -0.0836 -0.0209 -0.1071 0.0600 -0.0070 0.0543 -0.0857 -0.0174 -0.2126 -0.0852 -0.0588 0.0710 66. (0.00014) RY*( 5) C 2 s( 0.46%)p85.00( 38.99%)d99.99( 60.55%) 0.0000 0.0005 -0.0304 0.0605 -0.0019 -0.0032 -0.0381 0.0354 -0.0242 0.0001 0.0173 0.1009 0.0068 -0.0129 -0.2454 0.5618 0.0029 0.1045 -0.0140 0.4457 -0.3881 0.2822 0.3438 -0.0061 -0.0998 -0.1886 0.0414 67. (0.00010) RY*( 6) C 2 s( 20.33%)p 0.52( 10.58%)d 3.40( 69.09%) -0.0000 0.0029 -0.2723 0.3586 0.0239 0.0237 0.0664 -0.1312 -0.1516 -0.0015 -0.1380 0.1644 -0.1064 -0.0032 0.0179 -0.0420 0.0344 0.5614 -0.3642 -0.1931 0.0727 -0.0618 0.0378 0.3613 0.0317 -0.2380 0.0838 68. (0.00004) RY*( 7) C 2 s( 7.99%)p 2.93( 23.38%)d 8.59( 68.63%) 69. (0.00003) RY*( 8) C 2 s( 0.03%)p99.99( 34.97%)d99.99( 65.00%) 70. (0.00001) RY*( 9) C 2 s( 5.09%)p 8.67( 44.08%)d10.00( 50.83%) 71. (0.00000) RY*(10) C 2 s( 9.59%)p 8.25( 79.12%)d 1.18( 11.29%) 72. (0.00000) RY*(11) C 2 s( 7.23%)p12.71( 91.87%)d 0.13( 0.91%) 73. (0.00000) RY*(12) C 2 s( 0.06%)p99.99( 91.66%)d99.99( 8.27%) 74. (0.00000) RY*(13) C 2 s( 99.84%)p 0.00( 0.10%)d 0.00( 0.06%) 75. (0.00000) RY*(14) C 2 s( 2.77%)p 0.90( 2.49%)d34.21( 94.74%) 76. (0.00000) RY*(15) C 2 s( 54.35%)p 0.74( 40.42%)d 0.10( 5.23%) 77. (0.00000) RY*(16) C 2 s( 0.09%)p21.24( 1.99%)d99.99( 97.92%) 78. (0.00001) RY*(17) C 2 s( 0.29%)p62.86( 18.05%)d99.99( 81.67%) 79. (0.00000) RY*(18) C 2 s( 0.06%)p99.99( 34.09%)d99.99( 65.86%) 80. (0.00001) RY*(19) C 2 s( 7.83%)p11.65( 91.18%)d 0.13( 0.99%) 81. (0.00000) RY*(20) C 2 s( 0.54%)p13.02( 7.01%)d99.99( 92.45%) 82. (0.00000) RY*(21) C 2 s( 3.74%)p 1.14( 4.26%)d24.60( 92.00%) 83. (0.00000) RY*(22) C 2 s( 1.04%)p 1.43( 1.49%)d93.49( 97.47%) 84. (0.00060) RY*( 1) H 3 s( 92.91%)p 0.08( 7.09%) -0.0038 0.9637 0.0173 0.2321 -0.1302 -0.0095 85. (0.00015) RY*( 2) H 3 s( 47.04%)p 1.13( 52.96%) -0.0006 -0.1287 0.6737 0.0833 -0.7194 0.0715 86. (0.00010) RY*( 3) H 3 s( 0.01%)p 1.00( 99.99%) 87. (0.00006) RY*( 4) H 3 s( 52.92%)p 0.89( 47.08%) 88. (0.00001) RY*( 5) H 3 s( 7.16%)p12.97( 92.84%) 89. (0.00105) RY*( 1) H 4 s( 98.22%)p 0.02( 1.78%) -0.0030 0.9910 0.0008 0.0617 -0.1114 -0.0401 90. (0.00021) RY*( 2) H 4 s( 79.86%)p 0.25( 20.14%) 0.0018 -0.0117 0.8936 0.0092 -0.2316 0.3843 91. (0.00011) RY*( 3) H 4 s( 0.90%)p99.99( 99.10%) -0.0004 0.0920 0.0226 -0.9574 0.2448 0.1205 92. (0.00008) RY*( 4) H 4 s( 17.56%)p 4.70( 82.44%) 93. (0.00005) RY*( 5) H 4 s( 3.49%)p27.63( 96.51%) 94. (0.00105) RY*( 1) H 5 s( 98.16%)p 0.02( 1.84%) -0.0030 0.9908 0.0009 0.0738 -0.1013 0.0515 95. (0.00020) RY*( 2) H 5 s( 79.28%)p 0.26( 20.72%) 0.0017 -0.0124 0.8903 -0.0701 -0.3235 -0.3125 96. (0.00011) RY*( 3) H 5 s( 0.86%)p99.99( 99.14%) -0.0006 0.0909 0.0176 -0.9727 0.2064 0.0511 97. (0.00008) RY*( 4) H 5 s( 18.24%)p 4.48( 81.76%) 98. (0.00005) RY*( 5) H 5 s( 3.49%)p27.69( 96.51%) 99. (0.00605) RY*( 1) O 6 s( 50.08%)p 0.92( 45.98%)d 0.08( 3.94%) 0.0000 0.0033 0.7075 0.0142 0.0006 -0.0204 0.0348 -0.0755 0.0114 -0.0163 0.6647 -0.0461 0.0375 0.0017 -0.0822 -0.0041 -0.0045 0.1449 0.0269 -0.0064 0.0065 -0.0202 -0.0032 -0.1209 -0.0285 0.0392 0.0140 100. (0.00288) RY*( 2) O 6 s( 0.26%)p99.99( 96.83%)d11.11( 2.91%) 0.0000 0.0007 0.0187 0.0476 -0.0017 -0.0090 -0.5407 -0.0364 0.0113 0.0016 -0.0881 0.0255 0.0048 0.0065 -0.7469 0.3288 -0.0066 0.0045 -0.0046 -0.1230 -0.0125 -0.1133 -0.0081 0.0220 0.0060 0.0119 0.0148 101. (0.00245) RY*( 3) O 6 s( 1.21%)p78.18( 94.83%)d 3.26( 3.96%) 0.0000 -0.0008 -0.0345 0.1045 -0.0024 -0.0158 -0.7982 -0.1235 0.0425 0.0006 0.1211 0.0786 -0.0138 0.0035 0.5051 -0.1327 -0.0020 0.1308 -0.0140 0.0734 0.0026 0.0324 0.0046 0.0660 0.0186 -0.1033 0.0212 102. (0.00073) RY*( 4) O 6 s( 31.79%)p 2.04( 64.76%)d 0.11( 3.44%) 0.0000 0.0074 0.4904 -0.2781 -0.0078 -0.0057 -0.0306 -0.4408 -0.1018 -0.0090 -0.5515 -0.3089 0.1303 0.0009 0.1311 0.0900 0.0070 0.0070 0.0898 0.0215 -0.0029 0.0121 -0.0111 0.1533 0.0391 0.0229 -0.0039 103. (0.00052) RY*( 5) O 6 s( 3.95%)p20.90( 82.56%)d 3.41( 13.49%) -0.0000 -0.0092 0.1865 0.0656 -0.0184 -0.0007 0.1416 -0.2041 0.0838 -0.0068 -0.1195 0.8387 -0.0198 -0.0028 0.0875 0.1756 -0.0140 -0.0047 -0.0018 -0.2523 0.0108 -0.0366 0.0331 0.1907 -0.0121 -0.1763 0.0319 104. (0.00032) RY*( 6) O 6 s( 27.55%)p 2.35( 64.79%)d 0.28( 7.66%) 0.0000 0.0025 0.3932 0.3476 0.0018 0.0052 -0.0222 0.6675 0.1987 -0.0010 -0.3336 -0.0788 -0.1213 -0.0049 0.1144 0.1302 0.0046 0.0982 -0.1160 0.0905 0.0292 -0.1139 0.0212 0.0538 0.0783 -0.1484 0.0022 105. (0.00023) RY*( 7) O 6 s( 6.50%)p 4.31( 28.03%)d10.08( 65.48%) -0.0000 -0.0044 0.0553 0.2485 -0.0122 -0.0090 0.0416 -0.2286 0.0565 0.0042 -0.0663 0.1193 0.0742 -0.0013 -0.2391 -0.3743 0.0402 -0.1969 0.0324 0.6667 0.1204 -0.2050 -0.0748 -0.0074 -0.0417 -0.3197 0.0660 106. (0.00011) RY*( 8) O 6 s( 20.28%)p 1.79( 36.34%)d 2.14( 43.38%) -0.0000 0.0050 -0.1676 0.4178 0.0094 0.0191 0.1891 -0.3673 0.1580 -0.0024 0.0295 -0.2365 -0.3039 -0.0043 -0.0226 0.1330 0.0075 0.5817 -0.0399 -0.0293 0.0245 -0.0854 -0.0263 0.2552 -0.1319 -0.0382 -0.0175 107. (0.00011) RY*( 9) O 6 s( 12.08%)p 2.22( 26.78%)d 5.06( 61.14%) 0.0000 0.0067 0.1108 0.3290 0.0144 -0.0108 -0.0312 -0.2275 0.1506 0.0113 -0.2336 0.0013 -0.2243 0.0092 -0.0413 -0.2893 -0.0427 -0.1212 -0.1506 -0.2871 -0.1243 0.2072 0.0516 -0.6469 -0.0274 0.1049 -0.0178 108. (0.00008) RY*(10) O 6 s( 15.87%)p 2.80( 44.41%)d 2.50( 39.72%) 109. (0.00005) RY*(11) O 6 s( 0.88%)p39.58( 34.98%)d72.57( 64.13%) 110. (0.00000) RY*(12) O 6 s( 0.04%)p99.99( 98.43%)d38.67( 1.53%) 111. (0.00000) RY*(13) O 6 s( 2.60%)p23.74( 61.75%)d13.70( 35.65%) 112. (0.00000) RY*(14) O 6 s( 0.41%)p 9.70( 4.00%)d99.99( 95.59%) 113. (0.00000) RY*(15) O 6 s( 99.71%)p 0.00( 0.09%)d 0.00( 0.20%) 114. (0.00000) RY*(16) O 6 s( 0.39%)p 3.59( 1.40%)d99.99( 98.21%) 115. (0.00001) RY*(17) O 6 s( 0.40%)p16.06( 6.41%)d99.99( 93.19%) 116. (0.00000) RY*(18) O 6 s( 0.02%)p12.26( 0.27%)d99.99( 99.71%) 117. (0.00000) RY*(19) O 6 s( 6.12%)p14.64( 89.64%)d 0.69( 4.24%) 118. (0.00000) RY*(20) O 6 s( 1.89%)p 2.29( 4.33%)d49.72( 93.79%) 119. (0.00001) RY*(21) O 6 s( 17.61%)p 0.69( 12.10%)d 3.99( 70.29%) 120. (0.00000) RY*(22) O 6 s( 0.32%)p 4.93( 1.59%)d99.99( 98.09%) 121. (0.01677) RY*( 1) C 7 s( 6.29%)p14.79( 93.02%)d 0.11( 0.69%) -0.0000 0.0207 0.2498 -0.0020 -0.0072 0.0132 -0.1315 0.0447 -0.0018 -0.0755 -0.9367 -0.0070 0.0301 -0.0008 0.1632 -0.0048 -0.0004 -0.0748 0.0125 0.0080 -0.0032 -0.0016 -0.0070 -0.0106 -0.0086 -0.0261 -0.0127 122. (0.00538) RY*( 2) C 7 s( 1.44%)p46.08( 66.45%)d22.27( 32.11%) -0.0000 0.0182 0.0809 0.0850 0.0176 -0.0007 -0.7952 -0.0736 0.0247 0.0185 0.0882 0.0333 -0.0358 0.0225 0.0012 -0.1143 -0.0448 0.4906 -0.0223 0.0905 0.0280 0.2465 0.0441 0.0316 -0.0779 -0.0067 0.0331 123. (0.00423) RY*( 3) C 7 s( 6.64%)p 9.23( 61.26%)d 4.84( 32.11%) 0.0000 -0.0052 0.2535 -0.0438 0.0126 -0.0390 0.1214 -0.1171 0.0813 0.0016 0.1354 0.0937 -0.0121 -0.0380 0.7309 0.0868 0.0747 0.3084 -0.0774 -0.2760 -0.0194 -0.2776 0.0094 0.1348 -0.0578 0.2115 -0.0063 124. (0.00300) RY*( 4) C 7 s( 0.07%)p99.99( 25.42%)d99.99( 74.51%) -0.0000 -0.0060 0.0207 0.0132 0.0097 0.0067 0.1083 0.0411 -0.0474 -0.0056 0.0811 -0.0786 0.0320 0.0174 0.3773 -0.2755 -0.0783 -0.2220 0.0475 -0.2257 -0.1070 0.7260 0.1561 -0.2683 -0.0406 -0.0749 0.0210 125. (0.00265) RY*( 5) C 7 s( 6.79%)p 4.29( 29.11%)d 9.44( 64.10%) 0.0000 -0.0026 0.2605 0.0013 0.0054 0.0192 -0.3783 0.1805 -0.1170 -0.0063 0.2105 -0.0150 -0.0591 -0.0228 0.1966 0.0913 0.0755 -0.4559 0.0346 0.1473 0.0161 -0.3322 -0.0777 -0.5399 -0.0066 -0.0445 0.0096 126. (0.00134) RY*( 6) C 7 s( 32.43%)p 0.84( 27.36%)d 1.24( 40.21%) -0.0000 -0.0027 0.5573 -0.1023 -0.0563 -0.0076 0.1010 -0.0324 -0.0960 0.0042 0.0329 0.1100 -0.0510 0.0044 -0.4641 0.1299 -0.0710 0.1983 -0.0003 -0.4971 -0.1698 0.0281 0.0713 -0.2731 -0.0274 0.0216 -0.0716 127. (0.00083) RY*( 7) C 7 s( 8.79%)p 2.08( 18.32%)d 8.29( 72.89%) 0.0000 0.0075 0.2924 -0.0158 -0.0459 -0.0016 -0.2595 0.0662 -0.0058 -0.0240 0.1463 -0.0597 0.2534 -0.0020 -0.0461 0.1369 -0.0287 -0.4808 -0.1083 -0.2032 -0.0210 0.0954 0.0484 0.6554 0.0537 0.0118 0.0134 128. (0.00035) RY*( 8) C 7 s( 40.11%)p 0.59( 23.66%)d 0.90( 36.23%) -0.0000 -0.0064 0.6220 0.1182 0.0142 -0.0107 0.2800 -0.0534 0.1839 -0.0081 0.1199 -0.0938 -0.0344 0.0173 -0.0365 -0.3082 0.0193 0.0653 0.0417 0.5185 0.1988 0.0788 -0.0728 0.1056 -0.0513 -0.1308 0.0744 129. (0.00021) RY*( 9) C 7 s( 16.53%)p 4.48( 73.97%)d 0.57( 9.50%) 0.0000 -0.0055 -0.0098 0.3149 -0.2569 0.0007 -0.0173 -0.6516 0.3098 -0.0056 -0.0178 -0.1788 0.1172 -0.0025 0.0060 0.3896 -0.1449 -0.1167 0.0295 0.0520 -0.0627 0.0555 0.0587 -0.1755 0.0328 0.0292 0.1862 130. (0.00011) RY*(10) C 7 s( 3.48%)p19.79( 68.88%)d 7.94( 27.64%) 0.0000 0.0005 0.0511 0.1499 0.0985 -0.0023 0.1069 0.4431 -0.0278 -0.0016 0.0108 0.1230 -0.2219 -0.0040 0.0697 0.5840 -0.2642 0.0929 0.0022 0.2519 -0.2120 0.2179 0.0089 0.0677 -0.1926 0.0683 0.2560 131. (0.00003) RY*(11) C 7 s( 2.26%)p32.63( 73.61%)d10.70( 24.13%) 132. (0.00001) RY*(12) C 7 s( 0.98%)p95.15( 93.72%)d 5.38( 5.30%) 133. (0.00002) RY*(13) C 7 s( 4.16%)p20.15( 83.73%)d 2.91( 12.11%) 134. (0.00002) RY*(14) C 7 s( 30.95%)p 0.71( 21.84%)d 1.53( 47.21%) 135. (0.00002) RY*(15) C 7 s( 70.06%)p 0.18( 12.54%)d 0.25( 17.40%) 136. (0.00001) RY*(16) C 7 s( 0.99%)p 8.92( 8.81%)d91.38( 90.20%) 137. (0.00000) RY*(17) C 7 s( 3.21%)p 3.04( 9.77%)d27.10( 87.02%) 138. (0.00000) RY*(18) C 7 s( 14.22%)p 0.25( 3.54%)d 5.78( 82.23%) 139. (0.00001) RY*(19) C 7 s( 14.19%)p 5.22( 74.08%)d 0.83( 11.74%) 140. (0.00000) RY*(20) C 7 s( 2.26%)p 2.23( 5.04%)d41.02( 92.70%) 141. (0.00001) RY*(21) C 7 s( 0.61%)p36.90( 22.59%)d99.99( 76.80%) 142. (0.00000) RY*(22) C 7 s( 33.60%)p 0.11( 3.76%)d 1.86( 62.64%) 143. (0.00468) RY*( 1) C 8 s( 22.44%)p 3.20( 71.91%)d 0.25( 5.65%) 0.0000 -0.0045 0.4724 -0.0164 -0.0314 0.0063 0.5907 -0.0879 -0.0452 0.0053 0.1171 0.0041 -0.0211 0.0816 -0.5774 -0.0350 -0.0703 0.0362 -0.0635 0.0401 -0.0505 -0.0341 0.0033 -0.0006 -0.0803 -0.1351 0.1453 144. (0.00288) RY*( 2) C 8 s( 1.32%)p63.44( 83.54%)d11.50( 15.14%) 0.0000 0.0057 0.0439 0.1037 0.0215 0.0043 0.2304 0.0050 -0.0486 -0.0260 -0.8738 -0.0118 0.0490 0.0028 0.1126 -0.0126 0.0185 0.2835 -0.1319 0.0073 0.0138 -0.0278 0.0396 -0.2013 0.0975 -0.0271 -0.0158 145. (0.00183) RY*( 3) C 8 s( 66.78%)p 0.41( 27.12%)d 0.09( 6.10%) 0.0000 0.0365 0.8106 0.0948 0.0194 -0.0060 -0.3550 0.0023 -0.1106 0.0028 -0.0389 0.0260 -0.0333 0.0540 0.3388 -0.0138 -0.1079 -0.1753 0.0190 0.0835 -0.0973 0.0171 -0.0370 -0.0637 0.0179 -0.0861 0.0074 146. (0.00125) RY*( 4) C 8 s( 43.20%)p 0.90( 38.72%)d 0.42( 18.08%) -0.0000 0.0151 -0.0601 0.6539 -0.0227 0.0101 0.3595 -0.0931 -0.0069 0.0049 0.3355 -0.1004 0.0248 -0.0048 0.3542 0.0116 -0.0114 0.0932 0.0624 0.1277 0.0598 -0.0248 0.0535 -0.3666 0.0701 0.0232 -0.0711 147. (0.00117) RY*( 5) C 8 s( 28.82%)p 2.11( 60.90%)d 0.36( 10.28%) 0.0000 -0.0140 -0.0840 0.5298 0.0168 -0.0479 -0.4667 0.0483 0.0088 -0.0040 -0.1105 0.1099 -0.0102 0.0011 -0.5513 0.2398 -0.0263 -0.0189 -0.0452 0.2440 -0.0652 -0.1412 0.0437 -0.1055 -0.0044 -0.0046 0.0596 148. (0.00043) RY*( 6) C 8 s( 14.75%)p 1.88( 27.67%)d 3.90( 57.58%) -0.0000 -0.0139 0.0957 0.3678 -0.0538 0.0113 0.1296 -0.0822 0.3510 0.0049 -0.1179 0.2901 -0.0744 -0.0159 0.0646 -0.1371 -0.0545 -0.1469 -0.1195 -0.1107 0.1836 -0.0287 -0.0261 0.6255 -0.0114 0.2908 -0.1285 149. (0.00029) RY*( 7) C 8 s( 3.99%)p 2.88( 11.48%)d21.18( 84.53%) 0.0000 -0.0211 0.0321 0.1948 -0.0225 0.0086 -0.1320 0.1724 0.1400 -0.0184 0.0877 -0.1143 0.0958 0.0073 -0.0220 -0.1191 -0.0545 0.5678 0.0045 -0.1198 -0.1790 0.5390 -0.2059 0.2259 -0.0839 -0.2889 0.0452 150. (0.00025) RY*( 8) C 8 s( 1.04%)p 8.74( 9.11%)d86.15( 89.84%) 0.0000 0.0121 -0.0096 0.1002 -0.0120 -0.0016 0.0365 -0.0169 -0.0107 -0.0297 -0.1339 -0.1024 -0.0449 0.0030 -0.1003 0.1995 0.0907 -0.4651 0.0416 -0.2319 0.4023 0.6195 -0.1452 -0.1935 -0.0348 0.0042 0.1458 151. (0.00011) RY*( 9) C 8 s( 4.38%)p 5.22( 22.85%)d16.61( 72.77%) -0.0000 0.0012 0.1913 0.0784 0.0328 0.0117 -0.1609 0.1156 -0.2791 0.0084 0.1016 -0.0661 0.1530 -0.0028 -0.1413 -0.1014 0.2069 0.3301 0.1118 -0.5279 0.4243 -0.1934 0.1836 -0.0431 0.0170 0.2693 -0.0419 152. (0.00009) RY*(10) C 8 s( 6.62%)p 2.30( 15.27%)d11.79( 78.11%) 153. (0.00007) RY*(11) C 8 s( 0.18%)p99.99( 40.35%)d99.99( 59.47%) 154. (0.00004) RY*(12) C 8 s( 5.34%)p 9.97( 53.19%)d 7.77( 41.48%) 155. (0.00003) RY*(13) C 8 s( 9.80%)p 5.53( 54.22%)d 3.67( 35.98%) 156. (0.00001) RY*(14) C 8 s( 1.34%)p58.65( 78.57%)d15.00( 20.09%) 157. (0.00001) RY*(15) C 8 s( 0.80%)p99.99( 87.97%)d14.01( 11.22%) 158. (0.00001) RY*(16) C 8 s( 0.06%)p99.99( 14.65%)d99.99( 85.29%) 159. (0.00000) RY*(17) C 8 s( 84.04%)p 0.13( 10.73%)d 0.06( 5.24%) 160. (0.00000) RY*(18) C 8 s( 0.59%)p 3.87( 2.27%)d99.99( 97.15%) 161. (0.00001) RY*(19) C 8 s( 1.39%)p65.06( 90.68%)d 5.69( 7.93%) 162. (0.00001) RY*(20) C 8 s( 0.54%)p16.63( 8.93%)d99.99( 90.53%) 163. (0.00001) RY*(21) C 8 s( 1.65%)p51.00( 84.13%)d 8.62( 14.22%) 164. (0.00000) RY*(22) C 8 s( 0.51%)p13.82( 7.07%)d99.99( 92.41%) 165. (0.00950) RY*( 1) C 9 s( 79.79%)p 0.12( 9.96%)d 0.13( 10.25%) 0.0000 -0.0059 0.8931 -0.0167 0.0053 0.0092 0.0329 -0.1789 -0.0160 0.0051 0.0348 -0.0611 -0.0003 0.0442 0.2320 -0.0733 0.0058 0.0867 0.0271 -0.1361 -0.0030 -0.0401 -0.0041 0.1677 0.0539 -0.1500 -0.1433 166. (0.00419) RY*( 2) C 9 s( 4.10%)p22.12( 90.67%)d 1.28( 5.23%) 0.0000 0.0110 0.1978 -0.0360 -0.0208 -0.0041 -0.3570 0.0035 0.0165 -0.0006 -0.1302 0.0162 -0.0038 0.0119 -0.8721 0.0318 -0.0046 0.0169 0.0418 -0.0054 0.1044 -0.0028 0.0114 0.0396 0.0691 -0.0439 -0.1759 167. (0.00271) RY*( 3) C 9 s( 0.07%)p99.99( 91.83%)d99.99( 8.10%) 0.0000 -0.0003 0.0212 0.0166 -0.0033 -0.0065 0.2722 0.0124 0.0085 0.0358 -0.9165 -0.0284 -0.0316 -0.0011 0.0291 0.0026 0.0020 0.0227 0.1872 -0.0251 0.0272 0.1036 -0.1544 -0.0174 -0.0936 -0.0116 0.0161 168. (0.00161) RY*( 4) C 9 s( 8.97%)p 9.32( 83.62%)d 0.83( 7.41%) 0.0000 0.0117 -0.0151 0.2961 0.0408 -0.0450 -0.8121 0.0367 -0.0702 -0.0101 -0.2095 0.0187 -0.0172 0.0229 0.3318 -0.0616 -0.0970 -0.0710 0.0243 -0.0318 0.1628 0.0045 0.0279 -0.0616 -0.0703 -0.0974 0.1481 169. (0.00087) RY*( 5) C 9 s( 69.88%)p 0.17( 12.11%)d 0.26( 18.01%) 0.0000 -0.0020 0.1439 0.8232 -0.0228 0.0188 0.1986 0.1381 -0.1396 0.0064 0.0302 -0.1149 0.0058 0.0064 -0.1372 0.0482 0.0859 0.0306 -0.1135 0.2076 -0.2080 -0.0128 0.0226 -0.2346 0.1321 0.0056 0.0821 170. (0.00047) RY*( 6) C 9 s( 13.45%)p 1.35( 18.21%)d 5.08( 68.34%) 0.0000 -0.0007 0.2755 -0.2387 -0.0405 0.0330 -0.0772 0.1400 -0.1692 0.0067 0.0603 0.3179 -0.0815 -0.0066 0.0264 0.1210 0.0065 -0.3588 0.2695 0.4488 -0.1661 0.2186 -0.1487 -0.3019 -0.0287 0.2669 0.1413 171. (0.00035) RY*( 7) C 9 s( 13.07%)p 1.02( 13.27%)d 5.63( 73.66%) -0.0000 -0.0023 -0.1190 0.3411 -0.0146 -0.0132 0.0431 -0.1130 0.0758 -0.0076 0.1847 0.2616 0.0193 0.0051 -0.0433 -0.0132 0.0840 -0.2673 0.4890 -0.2111 -0.0996 0.1430 -0.3051 0.4052 -0.2381 -0.1322 -0.1401 172. (0.00017) RY*( 8) C 9 s( 1.04%)p35.24( 36.66%)d59.88( 62.30%) -0.0000 0.0120 -0.0653 -0.0018 0.0774 0.0074 0.1550 -0.2885 -0.3547 0.0014 0.0831 -0.2022 0.0427 -0.0057 -0.0455 -0.2766 0.0723 -0.2771 0.3535 -0.0952 0.4682 -0.0353 0.1099 -0.3131 0.2425 -0.1377 0.0620 173. (0.00010) RY*( 9) C 9 s( 1.37%)p32.66( 44.58%)d39.59( 54.05%) 174. (0.00010) RY*(10) C 9 s( 1.05%)p43.34( 45.70%)d50.49( 53.24%) 0.0000 -0.0159 0.0885 0.0466 0.0171 0.0211 0.0996 0.2967 -0.0524 0.0036 0.0712 -0.4025 0.2521 -0.0016 -0.0298 0.0043 -0.3526 -0.1254 0.0638 0.3116 0.3541 -0.0227 0.0529 0.3233 -0.3956 0.1571 0.0332 175. (0.00006) RY*(11) C 9 s( 0.35%)p99.99( 34.62%)d99.99( 65.03%) 176. (0.00006) RY*(12) C 9 s( 2.99%)p 6.57( 19.64%)d25.89( 77.37%) 177. (0.00001) RY*(13) C 9 s( 0.15%)p99.99( 60.91%)d99.99( 38.94%) 178. (0.00002) RY*(14) C 9 s( 1.15%)p74.99( 86.10%)d11.10( 12.75%) 179. (0.00001) RY*(15) C 9 s( 3.17%)p14.75( 46.81%)d15.76( 50.01%) 180. (0.00000) RY*(16) C 9 s( 0.13%)p99.99( 74.24%)d99.99( 25.63%) 181. (0.00001) RY*(17) C 9 s( 0.00%)p 1.00( 27.39%)d 2.65( 72.61%) 182. (0.00001) RY*(18) C 9 s( 0.06%)p99.99( 17.95%)d99.99( 81.99%) 183. (0.00000) RY*(19) C 9 s( 96.67%)p 0.03( 2.65%)d 0.01( 0.68%) 184. (0.00001) RY*(20) C 9 s( 0.63%)p 8.35( 5.22%)d99.99( 94.15%) 185. (0.00000) RY*(21) C 9 s( 1.62%)p11.96( 19.42%)d48.63( 78.96%) 186. (0.00000) RY*(22) C 9 s( 0.16%)p99.99( 58.93%)d99.99( 40.91%) 187. (0.00705) RY*( 1) N 10 s( 51.93%)p 0.84( 43.80%)d 0.08( 4.27%) -0.0000 -0.0044 0.7194 0.0415 0.0039 -0.0000 -0.2152 -0.3641 -0.0306 0.0010 -0.0713 -0.0882 -0.0067 0.0129 -0.4710 -0.1520 0.0108 -0.0032 -0.0075 0.1631 -0.0873 0.0430 -0.0164 -0.0040 -0.0029 0.0259 0.0750 188. (0.00301) RY*( 2) N 10 s( 16.48%)p 4.38( 72.09%)d 0.69( 11.43%) 0.0000 0.0020 -0.2546 0.3161 0.0036 0.0223 -0.4074 0.4049 0.0089 0.0053 -0.1444 0.0952 0.0015 0.0111 -0.5840 0.1379 -0.0170 -0.0004 0.0507 -0.1617 0.0917 -0.0285 0.0313 -0.0164 0.0858 0.2542 0.0560 189. (0.00160) RY*( 3) N 10 s( 0.07%)p99.99( 51.46%)d99.99( 48.47%) 0.0000 0.0007 -0.0152 0.0216 0.0003 -0.0064 -0.0752 -0.1332 0.0149 0.0275 0.4496 0.5310 -0.0599 0.0003 -0.0468 0.0185 -0.0028 -0.6121 -0.0922 0.0200 0.0125 0.0351 0.0217 0.3107 0.0488 0.0188 0.0004 190. (0.00123) RY*( 4) N 10 s( 5.63%)p13.42( 75.55%)d 3.34( 18.81%) -0.0000 0.0079 -0.1306 0.1980 0.0015 -0.0055 0.5224 -0.3113 0.0217 -0.0027 0.0923 -0.0853 0.0088 0.0159 -0.2709 0.5433 -0.0234 -0.0394 -0.0407 0.2269 0.1227 0.0605 0.0291 -0.2044 -0.1030 0.2438 0.0455 191. (0.00064) RY*( 5) N 10 s( 20.87%)p 1.94( 40.46%)d 1.85( 38.67%) 0.0000 -0.0033 0.3783 -0.2552 -0.0216 0.0077 0.2081 0.4837 -0.0166 0.0028 0.1746 0.0398 -0.0018 0.0083 -0.0112 0.3066 -0.0276 0.2543 0.1486 0.1455 0.1281 0.1042 0.0580 0.4247 0.2321 0.1155 0.0226 192. (0.00061) RY*( 6) N 10 s( 0.73%)p99.99( 89.44%)d13.49( 9.83%) -0.0000 -0.0011 0.0749 -0.0408 -0.0041 0.0024 0.2042 -0.0548 -0.0010 -0.0071 -0.7211 0.5689 -0.0257 0.0019 0.0565 0.0455 -0.0098 -0.0083 -0.0780 0.0956 0.0563 -0.2309 -0.1047 0.0739 0.0933 0.0373 0.0061 193. (0.00034) RY*( 7) N 10 s( 4.47%)p15.43( 68.99%)d 5.94( 26.54%) 0.0000 -0.0075 -0.0621 0.1977 0.0410 -0.0016 -0.5432 -0.1921 0.0190 0.0010 -0.1252 -0.0717 0.0106 -0.0055 0.3387 0.4497 0.1406 0.0453 0.0531 0.4331 0.0597 0.1171 0.0284 0.1508 0.1054 -0.1361 -0.0498 194. (0.00018) RY*( 8) N 10 s( 0.03%)p99.99( 19.37%)d99.99( 80.60%) -0.0000 -0.0002 -0.0100 0.0145 0.0044 0.0008 -0.1061 -0.0788 0.0287 -0.0036 0.3183 0.2500 -0.1067 0.0003 0.0003 -0.0068 0.0131 0.3148 0.3882 0.0943 0.1334 -0.3500 -0.6013 -0.1417 -0.1534 0.0241 0.0349 195. (0.00017) RY*( 9) N 10 s( 24.15%)p 1.12( 27.07%)d 2.02( 48.78%) 0.0000 0.0048 -0.1651 0.4574 0.0707 0.0166 0.2148 -0.2479 0.1434 0.0047 0.0178 -0.0753 0.0589 0.0084 -0.0111 -0.2916 0.2180 0.2701 0.0824 -0.0723 -0.1497 0.0004 -0.0402 0.5572 0.2228 0.1349 0.0231 196. (0.00009) RY*(10) N 10 s( 0.61%)p64.13( 39.01%)d99.26( 60.38%) 197. (0.00007) RY*(11) N 10 s( 28.27%)p 1.07( 30.16%)d 1.47( 41.57%) 198. (0.00005) RY*(12) N 10 s( 0.07%)p99.99( 73.36%)d99.99( 26.56%) 199. (0.00001) RY*(13) N 10 s( 2.82%)p34.02( 95.85%)d 0.47( 1.33%) 200. (0.00001) RY*(14) N 10 s( 1.20%)p14.29( 17.18%)d67.88( 81.62%) 201. (0.00001) RY*(15) N 10 s( 0.09%)p46.57( 4.24%)d99.99( 95.67%) 202. (0.00001) RY*(16) N 10 s( 2.35%)p 3.99( 9.39%)d37.52( 88.26%) 203. (0.00001) RY*(17) N 10 s( 10.88%)p 2.42( 26.35%)d 5.77( 62.77%) 204. (0.00000) RY*(18) N 10 s( 99.15%)p 0.00( 0.24%)d 0.01( 0.61%) 205. (0.00000) RY*(19) N 10 s( 1.19%)p79.46( 94.46%)d 3.66( 4.35%) 206. (0.00001) RY*(20) N 10 s( 3.62%)p 2.63( 9.50%)d24.01( 86.88%) 207. (0.00001) RY*(21) N 10 s( 25.01%)p 0.46( 11.56%)d 2.54( 63.42%) 208. (0.00000) RY*(22) N 10 s( 0.35%)p 2.56( 0.91%)d99.99( 98.74%) 209. (0.00227) RY*( 1) C 11 s( 1.94%)p47.06( 91.08%)d 3.61( 6.99%) 0.0000 0.0013 0.1339 0.0376 -0.0033 0.0241 -0.8817 -0.0053 -0.0059 -0.0027 0.3570 -0.0385 0.0305 0.0042 -0.0477 0.0253 0.0060 -0.1656 -0.1339 0.0663 -0.0502 -0.0268 0.0134 -0.0654 -0.1058 -0.0344 0.0053 210. (0.00137) RY*( 2) C 11 s( 3.34%)p23.42( 78.34%)d 5.48( 18.32%) -0.0000 0.0040 0.1786 -0.0367 0.0136 0.0047 0.2475 0.0352 -0.0325 0.0162 0.4758 -0.0089 -0.0224 0.0271 -0.6963 -0.0200 -0.0815 0.0424 0.0386 -0.0784 -0.0622 -0.0459 -0.2861 -0.0082 -0.0006 -0.2930 0.0005 211. (0.00081) RY*( 3) C 11 s( 0.60%)p99.99( 83.67%)d26.21( 15.73%) 0.0000 0.0027 0.0766 0.0043 -0.0106 -0.0139 -0.2007 -0.1543 0.0645 -0.0455 -0.6363 -0.0737 0.1074 -0.0088 -0.5740 -0.1209 0.0128 -0.2508 0.0646 -0.1333 0.0967 -0.1268 -0.0071 0.0125 0.0536 0.1900 -0.0885 212. (0.00038) RY*( 4) C 11 s( 58.87%)p 0.32( 18.88%)d 0.38( 22.25%) -0.0000 -0.0045 0.7627 -0.0396 -0.0738 -0.0063 0.0816 0.0122 0.1291 0.0087 0.0036 -0.0978 0.2774 0.0057 0.1434 0.2294 0.0739 0.0974 0.0647 -0.1487 0.0733 -0.1363 0.1795 0.3341 -0.1330 0.0178 -0.0300 213. (0.00024) RY*( 5) C 11 s( 5.68%)p 7.37( 41.90%)d 9.22( 52.42%) 0.0000 0.0019 0.2318 -0.0486 0.0268 0.0128 0.1270 -0.4095 -0.0743 0.0197 0.2119 -0.3139 -0.1251 0.0016 0.1930 -0.1809 -0.0005 -0.4245 0.2212 -0.1145 0.2278 0.0656 0.0360 -0.3535 0.3055 0.0477 0.0627 214. (0.00017) RY*( 6) C 11 s( 1.33%)p21.57( 28.78%)d52.37( 69.89%) 0.0000 0.0004 0.0921 0.0630 -0.0299 0.0109 0.0817 0.0121 0.0307 0.0099 0.1687 -0.0440 0.0103 -0.0127 -0.0985 -0.4889 0.0206 0.2853 -0.1661 0.2718 -0.1394 -0.4071 0.4009 -0.1586 0.1191 0.3020 -0.1991 215. (0.00012) RY*( 7) C 11 s( 5.58%)p10.24( 57.18%)d 6.67( 37.24%) -0.0000 0.0044 -0.0621 0.2262 0.0277 -0.0169 -0.0373 -0.2565 0.1284 -0.0085 -0.0032 -0.4321 -0.5288 0.0004 0.0178 0.0439 -0.1387 0.2311 -0.3391 -0.2815 0.0269 -0.0927 -0.0999 0.3175 -0.0253 0.0613 -0.0150 216. (0.00008) RY*( 8) C 11 s( 1.67%)p31.74( 53.12%)d27.01( 45.21%) 217. (0.00000) RY*( 9) C 11 s( 16.20%)p 5.01( 81.17%)d 0.16( 2.63%) 218. (0.00001) RY*(10) C 11 s( 0.58%)p99.99( 65.00%)d59.14( 34.42%) 219. (0.00001) RY*(11) C 11 s( 0.97%)p75.46( 73.13%)d26.72( 25.90%) 220. (0.00000) RY*(12) C 11 s( 0.21%)p99.99( 98.20%)d 7.75( 1.59%) 221. (0.00000) RY*(13) C 11 s( 99.09%)p 0.00( 0.49%)d 0.00( 0.42%) 222. (0.00000) RY*(14) C 11 s( 1.29%)p11.18( 14.40%)d65.43( 84.31%) 223. (0.00000) RY*(15) C 11 s( 0.97%)p33.93( 32.98%)d67.95( 66.05%) 224. (0.00000) RY*(16) C 11 s( 0.60%)p11.34( 6.75%)d99.99( 92.65%) 225. (0.00001) RY*(17) C 11 s( 3.91%)p 3.01( 11.77%)d21.58( 84.33%) 226. (0.00000) RY*(18) C 11 s( 3.45%)p 4.77( 16.47%)d23.18( 80.07%) 227. (0.00000) RY*(19) C 11 s( 93.02%)p 0.03( 2.72%)d 0.05( 4.26%) 228. (0.00000) RY*(20) C 11 s( 0.33%)p21.16( 6.89%)d99.99( 92.78%) 229. (0.00001) RY*(21) C 11 s( 0.20%)p99.99( 35.81%)d99.99( 63.99%) 230. (0.00000) RY*(22) C 11 s( 0.14%)p13.50( 1.83%)d99.99( 98.04%) 231. (0.00062) RY*( 1) H 12 s( 97.64%)p 0.02( 2.36%) -0.0017 0.9880 -0.0182 0.1163 0.0641 0.0770 232. (0.00019) RY*( 2) H 12 s( 84.27%)p 0.19( 15.73%) 0.0031 0.0766 0.9148 -0.2832 -0.0920 -0.2619 233. (0.00011) RY*( 3) H 12 s( 0.09%)p99.99( 99.91%) 0.0010 0.0220 0.0192 -0.5871 -0.2089 0.7816 234. (0.00006) RY*( 4) H 12 s( 6.44%)p14.53( 93.56%) 235. (0.00002) RY*( 5) H 12 s( 11.59%)p 7.63( 88.41%) 236. (0.00061) RY*( 1) H 13 s( 94.19%)p 0.06( 5.81%) -0.0016 0.9703 -0.0222 0.0542 0.2078 -0.1095 237. (0.00020) RY*( 2) H 13 s( 91.41%)p 0.09( 8.59%) -0.0008 0.0903 0.9518 -0.1379 -0.2510 0.0626 238. (0.00012) RY*( 3) H 13 s( 0.16%)p99.99( 99.84%) -0.0014 0.0326 0.0225 0.9075 -0.4148 -0.0540 239. (0.00007) RY*( 4) H 13 s( 10.16%)p 8.84( 89.84%) 240. (0.00003) RY*( 5) H 13 s( 4.11%)p23.32( 95.89%) 241. (0.00059) RY*( 1) H 14 s( 96.53%)p 0.04( 3.47%) -0.0020 0.9825 -0.0019 -0.0831 0.1248 0.1105 242. (0.00018) RY*( 2) H 14 s( 96.15%)p 0.04( 3.85%) -0.0006 0.0076 0.9805 -0.1070 0.0278 -0.1623 243. (0.00011) RY*( 3) H 14 s( 2.69%)p36.14( 97.31%) -0.0036 0.0496 0.1564 0.3339 -0.7025 0.6067 244. (0.00006) RY*( 4) H 14 s( 3.10%)p31.28( 96.90%) 245. (0.00003) RY*( 5) H 14 s( 1.57%)p62.89( 98.43%) 246. (0.00226) RY*( 1) C 15 s( 2.00%)p45.56( 90.99%)d 3.51( 7.01%) 0.0000 0.0014 0.1365 0.0365 -0.0024 0.0207 -0.6018 -0.0204 0.0064 0.0135 -0.7376 0.0303 -0.0295 0.0042 -0.0194 0.0230 0.0064 0.0408 -0.0128 0.0453 -0.0460 0.0413 -0.0464 -0.1734 -0.1680 -0.0433 0.0092 247. (0.00136) RY*( 2) C 15 s( 3.40%)p22.86( 77.75%)d 5.54( 18.85%) 0.0000 0.0041 0.1797 -0.0395 0.0126 0.0107 0.4630 0.0253 -0.0354 -0.0105 -0.3389 0.0266 0.0016 0.0281 -0.6617 -0.0177 -0.0808 -0.0351 -0.0421 -0.0824 -0.1842 -0.0366 0.2295 0.0381 0.0241 -0.2960 -0.0326 248. (0.00084) RY*( 3) C 15 s( 0.73%)p99.99( 83.78%)d21.22( 15.49%) -0.0000 0.0026 0.0848 0.0036 -0.0089 -0.0331 -0.4647 -0.1705 0.1064 0.0333 0.4235 -0.0148 -0.0585 -0.0120 -0.6140 -0.1374 0.0169 0.1467 0.0119 -0.1882 0.0856 0.0563 0.0458 -0.1950 0.0693 0.1824 -0.0956 249. (0.00038) RY*( 4) C 15 s( 59.63%)p 0.33( 19.44%)d 0.35( 20.93%) 0.0000 -0.0045 0.7682 -0.0273 -0.0735 -0.0012 0.0750 -0.0471 0.2269 -0.0105 0.0424 0.1059 -0.1826 0.0067 0.1553 0.2356 0.0944 0.2069 -0.1345 -0.2124 0.1754 0.0562 -0.1180 0.2353 0.0050 0.0033 0.0023 250. (0.00024) RY*( 5) C 15 s( 4.06%)p10.85( 44.04%)d12.79( 51.90%) 0.0000 0.0024 0.1946 -0.0399 0.0331 0.0196 0.1962 -0.5256 -0.1225 -0.0109 -0.1141 0.0734 0.1066 0.0031 0.2052 -0.1946 -0.0194 -0.0379 0.1364 -0.0682 0.1991 -0.1732 0.1317 -0.5418 0.3282 0.0533 0.0576 251. (0.00017) RY*( 6) C 15 s( 1.76%)p17.30( 30.53%)d38.37( 67.71%) 0.0000 0.0003 0.1184 0.0523 -0.0300 0.0151 0.1688 -0.0104 0.0316 -0.0051 -0.1251 0.0250 0.0020 -0.0117 -0.0744 -0.5033 0.0112 -0.2806 0.1952 0.0566 0.0646 0.5277 -0.4368 0.0996 -0.0053 0.2346 -0.1364 252. (0.00012) RY*( 7) C 15 s( 5.91%)p 9.22( 54.55%)d 6.69( 39.54%) -0.0000 0.0042 -0.0515 0.2356 0.0312 -0.0193 -0.0352 -0.3997 -0.1278 -0.0002 -0.0131 0.2670 0.5142 -0.0003 0.0145 0.0136 -0.1775 0.1186 0.1620 -0.2760 -0.0361 -0.0180 0.0734 0.4022 -0.3227 0.0710 -0.0300 253. (0.00007) RY*( 8) C 15 s( 1.84%)p26.60( 48.95%)d26.74( 49.21%) 254. (0.00002) RY*( 9) C 15 s( 5.30%)p 8.59( 45.56%)d 9.27( 49.14%) 255. (0.00000) RY*(10) C 15 s( 3.83%)p17.43( 66.83%)d 7.65( 29.33%) 256. (0.00001) RY*(11) C 15 s( 8.76%)p 7.04( 61.66%)d 3.38( 29.59%) 257. (0.00000) RY*(12) C 15 s( 0.35%)p99.99( 96.76%)d 8.15( 2.89%) 258. (0.00000) RY*(13) C 15 s( 98.45%)p 0.01( 0.80%)d 0.01( 0.75%) 259. (0.00000) RY*(14) C 15 s( 1.72%)p 6.51( 11.17%)d50.79( 87.11%) 260. (0.00000) RY*(15) C 15 s( 4.43%)p 6.80( 30.10%)d14.78( 65.47%) 261. (0.00000) RY*(16) C 15 s( 5.45%)p 2.46( 13.39%)d14.89( 81.16%) 262. (0.00001) RY*(17) C 15 s( 1.08%)p39.02( 42.30%)d52.23( 56.62%) 263. (0.00000) RY*(18) C 15 s( 1.36%)p 7.45( 10.10%)d65.33( 88.55%) 264. (0.00000) RY*(19) C 15 s( 87.96%)p 0.07( 5.87%)d 0.07( 6.17%) 265. (0.00000) RY*(20) C 15 s( 1.29%)p23.19( 29.92%)d53.33( 68.79%) 266. (0.00001) RY*(21) C 15 s( 0.49%)p65.92( 32.41%)d99.99( 67.09%) 267. (0.00000) RY*(22) C 15 s( 0.16%)p23.37( 3.66%)d99.99( 96.18%) 268. (0.00062) RY*( 1) H 16 s( 97.54%)p 0.03( 2.46%) -0.0017 0.9874 -0.0179 0.1299 0.0001 0.0881 269. (0.00018) RY*( 2) H 16 s( 84.46%)p 0.18( 15.54%) 0.0032 0.0777 0.9157 -0.2960 -0.0766 -0.2490 270. (0.00011) RY*( 3) H 16 s( 0.02%)p99.99( 99.98%) 0.0011 0.0128 0.0064 -0.6253 -0.0283 0.7797 271. (0.00006) RY*( 4) H 16 s( 6.51%)p14.36( 93.49%) 272. (0.00002) RY*( 5) H 16 s( 11.51%)p 7.69( 88.49%) 273. (0.00060) RY*( 1) H 17 s( 96.78%)p 0.03( 3.22%) -0.0020 0.9838 -0.0023 -0.0141 -0.1329 0.1197 274. (0.00018) RY*( 2) H 17 s( 95.63%)p 0.05( 4.37%) -0.0005 0.0095 0.9779 -0.0785 -0.0922 -0.1703 275. (0.00011) RY*( 3) H 17 s( 3.09%)p31.35( 96.91%) -0.0033 0.0454 0.1698 -0.0188 0.8224 0.5408 276. (0.00006) RY*( 4) H 17 s( 3.20%)p30.29( 96.80%) 277. (0.00003) RY*( 5) H 17 s( 1.33%)p74.24( 98.67%) 278. (0.00060) RY*( 1) H 18 s( 94.18%)p 0.06( 5.82%) -0.0016 0.9702 -0.0216 0.1444 -0.1687 -0.0945 279. (0.00019) RY*( 2) H 18 s( 90.74%)p 0.10( 9.26%) -0.0008 0.0903 0.9483 -0.2637 0.1414 0.0554 280. (0.00012) RY*( 3) H 18 s( 0.41%)p99.99( 99.59%) -0.0014 0.0413 0.0491 0.5972 0.7942 -0.0925 281. (0.00007) RY*( 4) H 18 s( 10.43%)p 8.58( 89.57%) 282. (0.00003) RY*( 5) H 18 s( 4.27%)p22.43( 95.73%) 283. (0.00505) RY*( 1) H 19 s( 99.15%)p 0.01( 0.85%) 0.0209 0.9955 -0.0014 -0.0299 -0.0122 -0.0861 284. (0.00027) RY*( 2) H 19 s( 98.92%)p 0.01( 1.08%) 0.0011 -0.0080 0.9946 -0.0194 -0.0002 -0.1021 285. (0.00026) RY*( 3) H 19 s( 0.03%)p99.99( 99.97%) -0.0076 0.0147 -0.0012 0.9545 0.2255 -0.1947 286. (0.00017) RY*( 4) H 19 s( 0.01%)p 1.00( 99.99%) 0.0001 -0.0013 0.0085 0.2375 -0.9705 0.0400 287. (0.00006) RY*( 5) H 19 s( 1.94%)p50.58( 98.06%) 288. (0.00491) RY*( 1) H 20 s( 99.53%)p 0.00( 0.47%) -0.0122 0.9975 0.0037 -0.0672 -0.0119 0.0093 289. (0.00038) RY*( 2) H 20 s( 92.57%)p 0.08( 7.43%) 0.0012 0.0079 0.9621 0.1951 0.0010 0.1904 290. (0.00039) RY*( 3) H 20 s( 0.23%)p99.99( 99.77%) 0.0004 -0.0041 0.0479 -0.2316 0.9716 -0.0095 291. (0.00004) RY*( 4) H 20 s( 4.19%)p22.86( 95.81%) 292. (0.00005) RY*( 5) H 20 s( 3.52%)p27.43( 96.48%) 293. (0.00281) RY*( 1) O 21 s( 1.77%)p53.49( 94.67%)d 2.01( 3.56%) 0.0000 -0.0019 0.0755 0.1094 -0.0058 0.0144 -0.9216 0.0149 -0.0245 -0.0127 0.1128 -0.0978 -0.0370 -0.0011 -0.2686 -0.0164 0.0028 -0.0320 0.0974 0.0534 -0.0115 -0.0421 0.0546 -0.0962 0.0864 -0.0246 0.0017 294. (0.00165) RY*( 2) O 21 s( 0.66%)p99.99( 94.22%)d 7.69( 5.11%) 0.0000 -0.0008 0.0792 0.0194 -0.0004 -0.0104 0.2209 0.0470 -0.0183 0.0034 -0.3038 0.0183 0.0125 0.0020 -0.8844 -0.1255 0.0142 0.0739 -0.0357 0.0002 0.0471 -0.1016 0.1341 0.0698 -0.0699 0.0416 -0.0488 295. (0.00063) RY*( 3) O 21 s( 40.20%)p 1.34( 53.79%)d 0.15( 6.01%) 0.0000 -0.0024 0.5979 -0.2109 -0.0007 0.0036 -0.1297 0.2330 -0.0010 -0.0014 -0.6083 0.0139 0.2118 -0.0042 0.2237 0.0213 -0.0347 -0.1073 -0.0098 0.1574 -0.0335 0.0778 -0.0299 0.1205 -0.0252 -0.0206 0.0092 296. (0.00026) RY*( 4) O 21 s( 1.43%)p 7.72( 11.06%)d61.09( 87.51%) -0.0000 0.0001 0.0376 0.1135 -0.0043 -0.0441 -0.0826 -0.0734 -0.1147 0.0180 0.0373 -0.2510 -0.0295 -0.0009 0.0712 0.1123 0.0014 0.6642 -0.2342 0.1261 0.0071 -0.0404 0.0098 0.5601 -0.1757 -0.1208 0.0475 297. (0.00021) RY*( 5) O 21 s( 4.04%)p 5.11( 20.61%)d18.67( 75.36%) 0.0000 -0.0135 -0.0049 0.1996 -0.0172 -0.0026 0.1174 0.2701 -0.0983 -0.0390 -0.0499 -0.0256 -0.2931 -0.0127 0.0173 -0.1103 0.0806 0.2418 0.0228 0.6151 -0.1508 0.0404 -0.1083 -0.4674 0.0242 -0.2456 0.0288 298. (0.00014) RY*( 6) O 21 s( 8.68%)p 6.29( 54.60%)d 4.23( 36.73%) -0.0000 0.0165 0.2406 -0.1687 0.0133 0.0120 0.0654 0.1287 0.0700 0.0344 0.5791 0.2994 0.1876 -0.0169 -0.1460 -0.1928 0.0039 -0.1885 0.0359 0.4003 -0.0866 0.1491 -0.0478 0.3624 -0.0065 -0.0639 0.0518 299. (0.00011) RY*( 7) O 21 s( 20.76%)p 1.82( 37.69%)d 2.00( 41.54%) -0.0000 0.0088 -0.2335 0.3911 0.0053 0.0184 0.0059 -0.4609 0.1165 0.0234 -0.2598 -0.2347 0.1285 -0.0147 0.0124 -0.1005 0.0215 -0.3804 -0.0325 0.4059 -0.0839 0.1761 -0.0580 0.2290 0.0618 0.0665 0.0537 300. (0.00006) RY*( 8) O 21 s( 9.21%)p 7.62( 70.13%)d 2.24( 20.66%) 301. (0.00004) RY*( 9) O 21 s( 43.55%)p 1.06( 45.99%)d 0.24( 10.46%) 302. (0.00001) RY*(10) O 21 s( 37.69%)p 1.31( 49.55%)d 0.34( 12.76%) 303. (0.00001) RY*(11) O 21 s( 1.98%)p 6.23( 12.34%)d43.23( 85.68%) 304. (0.00000) RY*(12) O 21 s( 0.79%)p99.99( 97.06%)d 2.72( 2.15%) 305. (0.00000) RY*(13) O 21 s( 0.74%)p99.99( 95.83%)d 4.65( 3.43%) 306. (0.00000) RY*(14) O 21 s( 0.09%)p28.62( 2.43%)d99.99( 97.48%) 307. (0.00001) RY*(15) O 21 s( 27.04%)p 2.28( 61.54%)d 0.42( 11.42%) 308. (0.00000) RY*(16) O 21 s( 0.03%)p33.51( 0.84%)d99.99( 99.13%) 309. (0.00001) RY*(17) O 21 s( 0.60%)p 4.77( 2.84%)d99.99( 96.56%) 310. (0.00000) RY*(18) O 21 s( 0.24%)p11.99( 2.82%)d99.99( 96.94%) 311. (0.00001) RY*(19) O 21 s( 0.07%)p99.99( 90.74%)d99.99( 9.20%) 312. (0.00000) RY*(20) O 21 s( 0.68%)p 2.49( 1.69%)d99.99( 97.64%) 313. (0.00000) RY*(21) O 21 s( 99.79%)p 0.00( 0.16%)d 0.00( 0.04%) 314. (0.00000) RY*(22) O 21 s( 0.04%)p14.44( 0.60%)d99.99( 99.36%) 315. (0.00142) RY*( 1) H 22 s( 97.32%)p 0.03( 2.68%) 0.0047 0.9864 -0.0107 0.1332 -0.0931 -0.0195 316. (0.00028) RY*( 2) H 22 s( 62.14%)p 0.61( 37.86%) -0.0023 0.0901 0.7831 -0.3014 0.4823 -0.2348 317. (0.00009) RY*( 3) H 22 s( 26.33%)p 2.80( 73.67%) 318. (0.00004) RY*( 4) H 22 s( 11.80%)p 7.48( 88.20%) 319. (0.00004) RY*( 5) H 22 s( 2.45%)p39.89( 97.55%) 320. (0.00143) RY*( 1) H 23 s( 97.50%)p 0.03( 2.50%) 0.0047 0.9874 -0.0100 0.1357 -0.0804 0.0091 321. (0.00029) RY*( 2) H 23 s( 64.76%)p 0.54( 35.24%) -0.0022 0.0813 0.8006 -0.2404 0.5123 0.1794 322. (0.00009) RY*( 3) H 23 s( 22.97%)p 3.35( 77.03%) 323. (0.00004) RY*( 4) H 23 s( 13.44%)p 6.44( 86.56%) 324. (0.00004) RY*( 5) H 23 s( 1.37%)p72.02( 98.63%) 325. (0.00812) BD*( 1) C 1 - C 2 ( 49.92%) 0.7065* C 1 s( 30.47%)p 2.28( 69.44%)d 0.00( 0.08%) 0.0000 -0.5511 0.0322 0.0021 -0.0000 0.4324 -0.0081 -0.0105 0.0006 -0.7116 0.0026 0.0100 -0.0039 0.0295 0.0005 0.0004 0.0003 0.0199 0.0003 -0.0015 -0.0000 0.0021 -0.0002 0.0166 -0.0011 0.0129 -0.0001 ( 50.08%) -0.7077* C 2 s( 29.36%)p 2.40( 70.53%)d 0.00( 0.11%) -0.0003 -0.5414 0.0229 -0.0017 0.0000 -0.4411 0.0054 -0.0059 0.0010 0.7138 -0.0134 0.0122 -0.0003 -0.0293 0.0010 -0.0008 -0.0001 0.0254 -0.0026 -0.0008 -0.0002 0.0018 -0.0004 0.0116 -0.0010 0.0176 -0.0032 326. (0.03158) BD*( 1) C 1 - O 6 ( 68.70%) 0.8289* C 1 s( 20.36%)p 3.90( 79.39%)d 0.01( 0.25%) -0.0001 -0.4501 0.0315 -0.0016 0.0011 -0.8643 0.0256 0.0062 0.0015 -0.1711 0.0236 -0.0098 0.0025 0.1271 -0.0051 0.0004 -0.0003 -0.0087 -0.0127 0.0114 0.0031 0.0013 0.0019 -0.0388 -0.0067 0.0243 0.0036 ( 31.30%) -0.5594* O 6 s( 28.26%)p 2.54( 71.69%)d 0.00( 0.05%) 0.0001 -0.5311 0.0234 -0.0003 -0.0000 0.8121 -0.0179 -0.0106 0.0021 0.2020 0.0095 -0.0020 -0.0029 -0.1264 0.0006 0.0006 -0.0000 -0.0161 -0.0029 0.0056 0.0008 0.0035 0.0001 -0.0068 -0.0040 0.0125 0.0003 327. (0.02245) BD*( 1) C 1 - H 22 ( 40.54%) 0.6367* C 1 s( 24.74%)p 3.04( 75.15%)d 0.00( 0.11%) -0.0000 0.4969 0.0227 0.0004 0.0003 -0.2387 -0.0027 -0.0080 -0.0016 -0.5543 -0.0009 -0.0011 0.0009 -0.6220 -0.0153 -0.0063 -0.0009 0.0078 0.0017 0.0140 -0.0017 0.0232 0.0033 -0.0112 0.0001 0.0126 -0.0007 ( 59.46%) -0.7711* H 22 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0038 -0.0004 0.0044 0.0140 0.0109 328. (0.02305) BD*( 1) C 1 - H 23 ( 40.69%) 0.6379* C 1 s( 24.69%)p 3.05( 75.20%)d 0.00( 0.11%) -0.0000 0.4964 0.0224 0.0006 0.0003 -0.0660 0.0006 -0.0061 -0.0012 -0.3913 0.0031 0.0004 0.0010 0.7708 0.0149 0.0084 0.0009 0.0005 0.0010 -0.0043 0.0012 -0.0183 -0.0039 -0.0086 0.0014 0.0254 0.0001 ( 59.31%) -0.7701* H 23 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0039 -0.0004 0.0012 0.0112 -0.0144 329. (0.00471) BD*( 1) C 2 - H 3 ( 40.20%) 0.6340* C 2 s( 23.16%)p 3.31( 76.74%)d 0.00( 0.09%) -0.0001 0.4812 0.0081 -0.0002 0.0003 -0.8525 -0.0000 0.0057 0.0009 -0.1575 -0.0133 -0.0004 -0.0009 0.1252 0.0017 -0.0008 -0.0000 0.0123 0.0004 -0.0080 0.0000 -0.0024 0.0004 0.0214 0.0025 -0.0162 0.0011 ( 59.80%) -0.7733* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0000 0.0001 0.0165 0.0010 -0.0022 330. (0.00912) BD*( 1) C 2 - H 4 ( 40.00%) 0.6324* C 2 s( 23.73%)p 3.21( 76.18%)d 0.00( 0.09%) 0.0000 -0.4871 -0.0065 0.0004 0.0001 -0.2628 -0.0072 -0.0022 0.0014 -0.5565 0.0050 0.0023 -0.0003 -0.6188 -0.0088 0.0020 -0.0016 -0.0091 -0.0023 -0.0129 0.0004 -0.0236 -0.0013 0.0063 0.0003 -0.0085 -0.0006 ( 60.00%) -0.7746* H 4 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0016 0.0000 0.0044 0.0109 0.0109 331. (0.00900) BD*( 1) C 2 - H 5 ( 39.88%) 0.6315* C 2 s( 23.79%)p 3.20( 76.12%)d 0.00( 0.09%) 0.0000 -0.4877 -0.0066 0.0004 0.0001 -0.0889 -0.0049 -0.0026 0.0017 -0.3923 0.0067 0.0019 -0.0001 0.7741 0.0090 -0.0021 0.0012 -0.0013 -0.0020 0.0061 -0.0002 0.0198 0.0014 0.0038 -0.0002 -0.0217 -0.0012 ( 60.12%) -0.7753* H 5 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0016 0.0000 0.0014 0.0080 -0.0138 332. (0.11506) BD*( 1) O 6 - C 7 ( 30.90%) 0.5559* O 6 s( 31.35%)p 2.19( 68.57%)d 0.00( 0.08%) 0.0000 -0.5599 0.0040 -0.0019 0.0002 -0.5223 0.0117 0.0034 -0.0012 0.6421 -0.0047 -0.0034 -0.0031 0.0197 -0.0001 0.0004 0.0005 0.0192 0.0036 0.0001 -0.0004 0.0007 -0.0001 0.0130 0.0022 0.0153 0.0007 ( 69.10%) -0.8312* C 7 s( 26.26%)p 2.80( 73.53%)d 0.01( 0.21%) 0.0001 -0.5124 -0.0080 -0.0012 0.0005 0.6034 0.0010 -0.0028 -0.0035 -0.6072 0.0398 0.0011 0.0077 -0.0283 -0.0020 -0.0011 -0.0001 0.0402 -0.0090 -0.0008 -0.0005 -0.0014 0.0005 0.0055 -0.0027 0.0193 -0.0059 333. (0.04654) BD*( 1) C 7 - C 8 ( 48.47%) 0.6962* C 7 s( 39.97%)p 1.50( 59.99%)d 0.00( 0.04%) -0.0001 -0.6321 -0.0142 -0.0005 -0.0008 -0.7302 -0.0246 0.0117 0.0020 -0.2010 -0.0089 0.0037 0.0007 0.1591 -0.0121 -0.0017 -0.0027 -0.0116 0.0037 0.0067 -0.0029 0.0012 -0.0010 -0.0113 0.0075 0.0018 -0.0044 ( 51.53%) -0.7178* C 8 s( 31.65%)p 2.15( 68.10%)d 0.01( 0.24%) 0.0005 -0.5618 0.0297 0.0046 0.0003 0.7689 -0.0232 -0.0026 -0.0019 0.2046 -0.0100 -0.0011 -0.0002 -0.2172 -0.0135 0.0001 -0.0007 -0.0164 -0.0027 0.0320 0.0041 0.0063 0.0021 -0.0320 -0.0024 -0.0031 0.0068 334. (0.06418) BD*( 1) C 7 - O 21 ( 65.56%) 0.8097* C 7 s( 30.40%)p 2.29( 69.49%)d 0.00( 0.11%) 0.0000 0.5509 -0.0226 -0.0027 -0.0015 -0.1948 0.0130 0.0019 0.0034 -0.6748 0.0549 0.0062 -0.0034 0.4452 0.0017 0.0080 0.0051 0.0135 -0.0048 -0.0063 -0.0003 -0.0188 0.0030 -0.0179 0.0071 -0.0082 0.0055 ( 34.44%) -0.5868* O 21 s( 35.94%)p 1.77( 63.57%)d 0.01( 0.48%) 0.0000 0.5995 -0.0047 -0.0061 -0.0002 0.2862 -0.0061 0.0006 -0.0004 0.7134 -0.0195 0.0003 -0.0024 0.2108 0.0012 0.0016 -0.0003 0.0356 0.0026 -0.0003 -0.0002 0.0015 -0.0010 -0.0480 -0.0032 -0.0351 -0.0024 335. (0.28991) BD*( 2) C 7 - O 21 ( 71.38%) 0.8449* C 7 s( 3.33%)p29.02( 96.52%)d 0.05( 0.16%) 0.0001 -0.1817 0.0150 -0.0020 0.0013 0.2493 0.0051 0.0023 0.0027 0.3582 -0.0204 0.0024 0.0012 0.8788 0.0333 0.0228 0.0151 -0.0126 0.0006 -0.0115 -0.0036 -0.0316 0.0008 0.0080 -0.0029 0.0136 -0.0024 ( 28.62%) -0.5350* O 21 s( 4.38%)p21.74( 95.25%)d 0.08( 0.37%) -0.0000 -0.2093 0.0009 0.0015 0.0001 0.0704 0.0022 -0.0013 0.0007 -0.1362 0.0062 0.0010 0.0008 0.9638 -0.0070 0.0047 -0.0022 -0.0011 -0.0007 0.0146 0.0008 0.0576 0.0012 0.0130 0.0013 -0.0034 0.0006 336. (0.00996) BD*( 1) C 8 - C 9 ( 52.76%) 0.7264* C 8 s( 41.54%)p 1.40( 58.22%)d 0.01( 0.24%) -0.0004 0.6417 -0.0594 0.0062 0.0003 0.5552 -0.0311 -0.0000 0.0042 0.1932 -0.0106 0.0003 0.0013 0.4850 -0.0169 -0.0004 0.0045 0.0138 0.0016 0.0310 0.0115 0.0118 0.0032 0.0200 0.0017 0.0232 -0.0007 ( 47.24%) -0.6873* C 9 s( 45.66%)p 1.19( 54.24%)d 0.00( 0.09%) 0.0002 0.6748 0.0364 0.0047 -0.0003 -0.5424 0.0261 0.0016 -0.0036 -0.1420 0.0074 0.0016 -0.0013 -0.4767 0.0015 0.0020 -0.0036 0.0078 -0.0017 0.0228 0.0055 0.0075 0.0010 0.0113 -0.0032 0.0111 -0.0006 337. (0.03202) BD*( 2) C 8 - C 9 ( 62.65%) 0.7915* C 8 s( 0.01%)p99.99( 99.80%)d12.68( 0.18%) -0.0000 -0.0119 0.0008 0.0017 -0.0005 -0.2773 0.0101 -0.0002 0.0013 0.9581 -0.0268 -0.0026 -0.0039 -0.0482 0.0024 0.0011 -0.0003 0.0051 0.0093 -0.0106 -0.0029 0.0384 0.0063 -0.0076 -0.0056 -0.0023 -0.0007 ( 37.35%) -0.6111* C 9 s( 0.01%)p99.99( 99.95%)d 3.98( 0.04%) -0.0000 -0.0100 -0.0024 -0.0005 0.0001 -0.2397 -0.0094 -0.0016 0.0000 0.9695 0.0327 0.0061 0.0009 -0.0305 -0.0015 -0.0003 0.0002 -0.0055 -0.0035 0.0042 -0.0006 -0.0183 0.0027 0.0042 0.0016 0.0008 -0.0001 338. (0.10751) BD*( 1) C 9 - N 10 ( 69.66%) 0.8346* C 9 s( 20.24%)p 3.93( 79.60%)d 0.01( 0.16%) 0.0001 -0.4497 0.0061 -0.0110 0.0003 -0.8022 0.0403 0.0066 0.0003 -0.1923 0.0093 0.0024 -0.0002 0.3369 -0.0161 0.0012 -0.0008 -0.0121 -0.0012 0.0250 0.0038 0.0058 0.0012 -0.0255 -0.0022 0.0081 0.0065 ( 30.34%) -0.5508* N 10 s( 27.42%)p 2.64( 72.52%)d 0.00( 0.06%) -0.0000 -0.5236 0.0017 -0.0025 -0.0000 0.7372 0.0137 -0.0060 -0.0014 0.1657 0.0037 -0.0016 -0.0004 -0.3925 0.0016 -0.0030 -0.0010 -0.0079 0.0007 0.0142 -0.0010 0.0032 -0.0003 -0.0162 0.0014 0.0061 -0.0017 339. (0.05445) BD*( 1) C 9 - H 20 ( 39.98%) 0.6323* C 9 s( 34.20%)p 1.92( 65.71%)d 0.00( 0.09%) 0.0003 -0.5839 0.0302 0.0087 -0.0003 -0.0065 -0.0234 -0.0037 0.0026 -0.0330 -0.0060 -0.0015 0.0010 -0.8095 0.0014 0.0042 0.0043 -0.0007 0.0032 -0.0094 0.0024 -0.0041 0.0008 -0.0009 0.0060 -0.0279 -0.0014 ( 60.02%) -0.7747* H 20 s( 99.97%)p 0.00( 0.03%) -0.9997 -0.0125 -0.0020 -0.0014 0.0003 0.0184 340. (0.02267) BD*( 1) N 10 - C 11 ( 35.32%) 0.5943* N 10 s( 26.55%)p 2.76( 73.35%)d 0.00( 0.10%) 0.0000 -0.5152 -0.0020 0.0090 -0.0002 -0.2670 -0.0016 0.0024 0.0002 -0.7993 0.0094 -0.0013 -0.0010 -0.1523 -0.0081 0.0006 -0.0013 -0.0173 0.0003 -0.0051 0.0010 -0.0082 0.0006 0.0199 -0.0006 0.0154 -0.0017 ( 64.68%) -0.8042* C 11 s( 22.76%)p 3.39( 77.07%)d 0.01( 0.17%) -0.0001 -0.4765 -0.0220 -0.0007 -0.0010 0.2470 -0.0115 -0.0015 -0.0001 0.8247 -0.0357 -0.0062 0.0011 0.1666 -0.0176 0.0022 0.0015 -0.0173 -0.0025 -0.0029 -0.0009 -0.0111 -0.0013 0.0302 0.0009 0.0188 0.0017 341. (0.02290) BD*( 1) N 10 - C 15 ( 35.25%) 0.5937* N 10 s( 26.51%)p 2.77( 73.38%)d 0.00( 0.10%) 0.0000 -0.5148 -0.0023 0.0086 -0.0002 -0.6034 0.0032 0.0017 -0.0002 0.5722 -0.0095 0.0022 0.0009 -0.2053 -0.0072 0.0005 -0.0013 0.0254 -0.0006 -0.0107 0.0012 0.0070 -0.0003 -0.0031 -0.0001 0.0143 -0.0017 ( 64.75%) -0.8047* C 15 s( 22.70%)p 3.40( 77.13%)d 0.01( 0.17%) -0.0001 -0.4759 -0.0219 -0.0006 -0.0010 0.5965 -0.0264 -0.0042 0.0004 -0.6040 0.0251 0.0050 -0.0011 0.2211 -0.0200 0.0018 0.0016 0.0338 0.0021 -0.0106 -0.0017 0.0116 0.0009 0.0027 -0.0016 0.0173 0.0016 342. (0.03864) BD*( 1) N 10 - H 19 ( 26.84%) 0.5181* N 10 s( 19.55%)p 4.11( 80.29%)d 0.01( 0.16%) -0.0001 0.4417 0.0134 0.0124 -0.0006 -0.1410 -0.0006 0.0053 -0.0001 -0.0688 -0.0002 0.0015 -0.0000 -0.8822 -0.0035 -0.0036 0.0006 0.0007 -0.0000 0.0110 -0.0006 0.0053 -0.0002 0.0003 0.0001 0.0385 -0.0011 ( 73.16%) -0.8553* H 19 s( 99.95%)p 0.00( 0.05%) 0.9996 -0.0190 0.0008 0.0112 0.0036 0.0186 343. (0.00572) BD*( 1) C 11 - H 12 ( 38.60%) 0.6213* C 11 s( 26.01%)p 2.84( 73.88%)d 0.00( 0.11%) 0.0001 -0.5100 0.0025 -0.0005 0.0001 0.6035 0.0143 -0.0024 -0.0007 -0.5343 0.0028 -0.0045 0.0002 0.2980 0.0073 -0.0004 -0.0000 0.0240 0.0007 -0.0157 -0.0000 0.0118 -0.0001 -0.0092 0.0005 0.0077 0.0010 ( 61.40%) -0.7836* H 12 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0009 -0.0001 -0.0115 0.0124 -0.0040 344. (0.00718) BD*( 1) C 11 - H 13 ( 39.55%) 0.6289* C 11 s( 25.66%)p 2.89( 74.22%)d 0.00( 0.12%) -0.0000 -0.5065 0.0057 -0.0009 0.0004 -0.0891 0.0023 -0.0001 -0.0000 -0.0924 0.0173 -0.0047 0.0000 -0.8517 -0.0083 0.0002 -0.0016 -0.0001 0.0007 -0.0059 0.0004 0.0013 -0.0028 -0.0019 0.0004 -0.0339 -0.0006 ( 60.45%) -0.7775* H 13 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0011 -0.0002 0.0018 0.0051 0.0161 345. (0.00698) BD*( 1) C 11 - H 14 ( 39.94%) 0.6320* C 11 s( 25.61%)p 2.90( 74.27%)d 0.00( 0.12%) 0.0001 -0.5060 0.0034 0.0019 0.0001 -0.7515 -0.0083 -0.0022 0.0015 -0.1457 0.0149 -0.0048 0.0014 0.3954 0.0061 -0.0012 0.0005 -0.0025 -0.0017 0.0249 -0.0001 0.0006 0.0024 -0.0236 0.0003 0.0048 -0.0005 ( 60.06%) -0.7750* H 14 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0009 -0.0002 0.0147 0.0066 -0.0062 346. (0.00569) BD*( 1) C 15 - H 16 ( 38.48%) 0.6204* C 15 s( 26.06%)p 2.83( 73.83%)d 0.00( 0.11%) -0.0001 0.5105 -0.0026 0.0006 -0.0001 -0.2847 -0.0139 0.0044 0.0004 -0.7720 -0.0048 -0.0029 0.0005 -0.2469 -0.0073 0.0006 0.0001 0.0217 -0.0000 0.0070 0.0001 0.0160 -0.0003 -0.0156 -0.0009 -0.0097 -0.0009 ( 61.52%) -0.7843* H 16 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0009 0.0001 0.0046 0.0166 0.0028 347. (0.00701) BD*( 1) C 15 - H 17 ( 39.96%) 0.6321* C 15 s( 25.61%)p 2.90( 74.27%)d 0.00( 0.12%) 0.0001 -0.5061 0.0033 0.0019 0.0001 -0.7404 -0.0004 -0.0042 0.0020 -0.1887 -0.0167 0.0032 -0.0005 0.3982 0.0071 -0.0015 0.0006 -0.0164 0.0013 0.0232 0.0009 0.0103 -0.0024 -0.0166 -0.0011 0.0041 -0.0002 ( 60.04%) -0.7748* H 17 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0010 -0.0002 0.0162 0.0005 -0.0060 348. (0.00717) BD*( 1) C 15 - H 18 ( 39.55%) 0.6289* C 15 s( 25.67%)p 2.89( 74.21%)d 0.00( 0.12%) -0.0000 -0.5066 0.0057 -0.0010 0.0004 -0.1076 0.0102 -0.0024 0.0001 -0.0220 -0.0151 0.0042 -0.0001 -0.8542 -0.0070 -0.0002 -0.0015 -0.0017 -0.0002 -0.0036 -0.0009 -0.0084 0.0028 -0.0007 0.0007 -0.0333 -0.0010 ( 60.45%) -0.7775* H 18 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0010 -0.0002 0.0037 -0.0026 0.0164 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 92.0 121.6 92.1 120.5 1.1 -- -- -- 2. BD ( 1) C 1 - O 6 98.5 13.5 98.2 10.6 2.9 81.2 194.7 1.3 3. BD ( 1) C 1 - H 22 134.9 245.5 136.6 245.7 1.7 -- -- -- 4. BD ( 1) C 1 - H 23 28.0 257.8 26.3 259.4 1.8 -- -- -- 8. BD ( 1) O 6 - C 7 91.0 309.2 -- -- -- 87.8 137.0 7.8 9. BD ( 1) C 7 - C 8 104.4 16.6 100.5 15.5 4.1 73.2 194.6 3.0 10. BD ( 1) C 7 - O 21 81.1 251.9 54.4 254.0 26.8 74.1 67.9 25.1 11. BD ( 2) C 7 - O 21 81.1 251.9 155.7 232.8 75.9 171.3 119.3 75.3 12. BD ( 1) C 8 - C 9 48.8 17.1 49.8 19.2 1.9 131.7 194.5 2.0 13. BD ( 2) C 8 - C 9 48.8 17.1 87.3 286.0 89.0 88.2 283.9 88.8 14. BD ( 1) C 9 - N 10 113.3 13.0 -- -- -- 62.6 192.7 4.1 16. BD ( 1) N 10 - C 11 79.5 72.4 79.1 71.4 1.1 -- -- -- 17. BD ( 1) N 10 - C 15 75.9 315.6 75.5 316.6 1.1 -- -- -- 18. BD ( 1) N 10 - H 19 165.8 202.6 170.3 206.3 4.5 -- -- -- 20. BD ( 1) C 11 - H 13 8.8 49.0 7.8 42.6 1.4 -- -- -- 21. BD ( 1) C 11 - H 14 116.9 11.6 117.4 10.0 1.5 -- -- -- 23. BD ( 1) C 15 - H 17 117.1 13.7 117.7 15.3 1.5 -- -- -- 24. BD ( 1) C 15 - H 18 7.3 7.2 6.9 18.3 1.4 -- -- -- 35. LP ( 1) O 6 -- -- 97.8 74.5 -- -- -- -- 36. LP ( 2) O 6 -- -- 9.8 33.6 -- -- -- -- 37. LP ( 1) C 8 -- -- 170.0 4.2 -- -- -- -- 38. LP ( 1) O 21 -- -- 81.6 255.0 -- -- -- -- 39. LP ( 2) O 21 -- -- 83.1 161.6 -- -- -- -- 332. BD*( 1) O 6 - C 7 91.0 309.2 -- -- -- 87.8 137.0 7.8 335. BD*( 2) C 7 - O 21 81.1 251.9 155.7 232.8 75.9 171.3 119.3 75.3 338. BD*( 1) C 9 - N 10 113.3 13.0 -- -- -- 62.6 192.7 4.1 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 99. RY*( 1) O 6 1.29 1.34 0.037 1. BD ( 1) C 1 - C 2 /332. BD*( 1) O 6 - C 7 2.16 0.99 0.042 2. BD ( 1) C 1 - O 6 /121. RY*( 1) C 7 1.79 1.91 0.052 2. BD ( 1) C 1 - O 6 /329. BD*( 1) C 2 - H 3 1.16 1.19 0.033 2. BD ( 1) C 1 - O 6 /333. BD*( 1) C 7 - C 8 2.19 1.31 0.048 3. BD ( 1) C 1 - H 22 /326. BD*( 1) C 1 - O 6 0.52 0.78 0.018 3. BD ( 1) C 1 - H 22 /330. BD*( 1) C 2 - H 4 2.74 0.90 0.044 4. BD ( 1) C 1 - H 23 /100. RY*( 2) O 6 0.66 1.37 0.027 4. BD ( 1) C 1 - H 23 /326. BD*( 1) C 1 - O 6 0.52 0.78 0.018 4. BD ( 1) C 1 - H 23 /331. BD*( 1) C 2 - H 5 2.72 0.90 0.044 5. BD ( 1) C 2 - H 3 /326. BD*( 1) C 1 - O 6 3.95 0.78 0.050 6. BD ( 1) C 2 - H 4 /326. BD*( 1) C 1 - O 6 0.62 0.78 0.020 6. BD ( 1) C 2 - H 4 /327. BD*( 1) C 1 - H 22 2.42 0.90 0.042 7. BD ( 1) C 2 - H 5 /326. BD*( 1) C 1 - O 6 0.62 0.78 0.020 7. BD ( 1) C 2 - H 5 /328. BD*( 1) C 1 - H 23 2.42 0.90 0.042 8. BD ( 1) O 6 - C 7 / 41. RY*( 2) C 1 0.67 1.98 0.033 8. BD ( 1) O 6 - C 7 / 43. RY*( 4) C 1 0.62 2.02 0.032 8. BD ( 1) O 6 - C 7 / 62. RY*( 1) C 2 0.56 1.66 0.027 8. BD ( 1) O 6 - C 7 /144. RY*( 2) C 8 0.59 1.73 0.029 8. BD ( 1) O 6 - C 7 /325. BD*( 1) C 1 - C 2 1.01 1.26 0.032 8. BD ( 1) O 6 - C 7 /337. BD*( 2) C 8 - C 9 1.18 0.94 0.030 9. BD ( 1) C 7 - C 8 / 99. RY*( 1) O 6 0.93 1.38 0.032 9. BD ( 1) C 7 - C 8 /101. RY*( 3) O 6 0.92 1.67 0.035 9. BD ( 1) C 7 - C 8 /166. RY*( 2) C 9 1.66 1.84 0.050 9. BD ( 1) C 7 - C 8 /168. RY*( 4) C 9 1.39 1.62 0.043 9. BD ( 1) C 7 - C 8 /293. RY*( 1) O 21 1.12 1.59 0.038 9. BD ( 1) C 7 - C 8 /326. BD*( 1) C 1 - O 6 3.39 0.94 0.050 9. BD ( 1) C 7 - C 8 /334. BD*( 1) C 7 - O 21 2.04 1.22 0.045 9. BD ( 1) C 7 - C 8 /336. BD*( 1) C 8 - C 9 2.44 1.37 0.052 9. BD ( 1) C 7 - C 8 /338. BD*( 1) C 9 - N 10 6.24 0.89 0.068 10. BD ( 1) C 7 - O 21 /121. RY*( 1) C 7 1.21 2.08 0.045 10. BD ( 1) C 7 - O 21 /333. BD*( 1) C 7 - C 8 2.51 1.48 0.055 11. BD ( 2) C 7 - O 21 /333. BD*( 1) C 7 - C 8 0.66 0.94 0.022 11. BD ( 2) C 7 - O 21 /335. BD*( 2) C 7 - O 21 1.54 0.52 0.027 11. BD ( 2) C 7 - O 21 /336. BD*( 1) C 8 - C 9 1.45 1.14 0.036 12. BD ( 1) C 8 - C 9 /123. RY*( 3) C 7 0.80 2.25 0.038 12. BD ( 1) C 8 - C 9 /126. RY*( 6) C 7 0.61 2.82 0.037 12. BD ( 1) C 8 - C 9 /187. RY*( 1) N 10 1.84 1.60 0.049 12. BD ( 1) C 8 - C 9 /333. BD*( 1) C 7 - C 8 1.77 1.29 0.043 12. BD ( 1) C 8 - C 9 /334. BD*( 1) C 7 - O 21 0.56 1.33 0.025 12. BD ( 1) C 8 - C 9 /335. BD*( 2) C 7 - O 21 1.44 0.87 0.034 12. BD ( 1) C 8 - C 9 /339. BD*( 1) C 9 - H 20 2.60 1.18 0.050 12. BD ( 1) C 8 - C 9 /340. BD*( 1) N 10 - C 11 1.17 0.99 0.030 12. BD ( 1) C 8 - C 9 /341. BD*( 1) N 10 - C 15 1.19 0.99 0.031 13. BD ( 2) C 8 - C 9 /332. BD*( 1) O 6 - C 7 4.63 0.64 0.049 13. BD ( 2) C 8 - C 9 /334. BD*( 1) C 7 - O 21 3.45 0.83 0.048 13. BD ( 2) C 8 - C 9 /335. BD*( 2) C 7 - O 21 1.08 0.37 0.019 13. BD ( 2) C 8 - C 9 /340. BD*( 1) N 10 - C 11 2.55 0.49 0.032 13. BD ( 2) C 8 - C 9 /341. BD*( 1) N 10 - C 15 2.32 0.49 0.030 13. BD ( 2) C 8 - C 9 /345. BD*( 1) C 11 - H 14 0.63 0.60 0.018 13. BD ( 2) C 8 - C 9 /347. BD*( 1) C 15 - H 17 0.64 0.60 0.018 14. BD ( 1) C 9 - N 10 /145. RY*( 3) C 8 0.71 1.63 0.031 14. BD ( 1) C 9 - N 10 /209. RY*( 1) C 11 0.65 1.59 0.029 14. BD ( 1) C 9 - N 10 /246. RY*( 1) C 15 0.64 1.59 0.029 14. BD ( 1) C 9 - N 10 /333. BD*( 1) C 7 - C 8 2.42 1.25 0.049 14. BD ( 1) C 9 - N 10 /336. BD*( 1) C 8 - C 9 0.62 1.44 0.027 14. BD ( 1) C 9 - N 10 /340. BD*( 1) N 10 - C 11 0.75 0.94 0.024 14. BD ( 1) C 9 - N 10 /341. BD*( 1) N 10 - C 15 0.75 0.94 0.024 14. BD ( 1) C 9 - N 10 /342. BD*( 1) N 10 - H 19 0.71 1.02 0.024 14. BD ( 1) C 9 - N 10 /345. BD*( 1) C 11 - H 14 1.26 1.06 0.033 14. BD ( 1) C 9 - N 10 /347. BD*( 1) C 15 - H 17 1.25 1.06 0.033 15. BD ( 1) C 9 - H 20 /143. RY*( 1) C 8 2.44 1.62 0.056 15. BD ( 1) C 9 - H 20 /147. RY*( 5) C 8 0.60 1.71 0.029 15. BD ( 1) C 9 - H 20 /188. RY*( 2) N 10 0.53 1.70 0.027 15. BD ( 1) C 9 - H 20 /336. BD*( 1) C 8 - C 9 3.76 1.27 0.062 15. BD ( 1) C 9 - H 20 /338. BD*( 1) C 9 - N 10 1.14 0.78 0.027 15. BD ( 1) C 9 - H 20 /342. BD*( 1) N 10 - H 19 1.27 0.84 0.029 16. BD ( 1) N 10 - C 11 /167. RY*( 3) C 9 0.88 1.53 0.033 16. BD ( 1) N 10 - C 11 /246. RY*( 1) C 15 1.09 1.65 0.038 16. BD ( 1) N 10 - C 11 /337. BD*( 2) C 8 - C 9 0.80 0.87 0.024 16. BD ( 1) N 10 - C 11 /338. BD*( 1) C 9 - N 10 0.74 1.01 0.025 16. BD ( 1) N 10 - C 11 /346. BD*( 1) C 15 - H 16 0.91 1.14 0.029 17. BD ( 1) N 10 - C 15 /167. RY*( 3) C 9 0.87 1.53 0.033 17. BD ( 1) N 10 - C 15 /209. RY*( 1) C 11 1.09 1.65 0.038 17. BD ( 1) N 10 - C 15 /337. BD*( 2) C 8 - C 9 0.86 0.87 0.024 17. BD ( 1) N 10 - C 15 /338. BD*( 1) C 9 - N 10 0.75 1.01 0.025 17. BD ( 1) N 10 - C 15 /343. BD*( 1) C 11 - H 12 0.93 1.13 0.029 18. BD ( 1) N 10 - H 19 /166. RY*( 2) C 9 1.22 1.87 0.043 18. BD ( 1) N 10 - H 19 /210. RY*( 2) C 11 0.87 1.69 0.034 18. BD ( 1) N 10 - H 19 /247. RY*( 2) C 15 0.86 1.70 0.034 18. BD ( 1) N 10 - H 19 /338. BD*( 1) C 9 - N 10 0.51 0.91 0.020 18. BD ( 1) N 10 - H 19 /339. BD*( 1) C 9 - H 20 1.67 1.10 0.039 18. BD ( 1) N 10 - H 19 /344. BD*( 1) C 11 - H 13 1.76 1.02 0.038 18. BD ( 1) N 10 - H 19 /348. BD*( 1) C 15 - H 18 1.75 1.02 0.038 19. BD ( 1) C 11 - H 12 /188. RY*( 2) N 10 0.60 1.73 0.029 19. BD ( 1) C 11 - H 12 /341. BD*( 1) N 10 - C 15 3.58 0.80 0.048 20. BD ( 1) C 11 - H 13 /342. BD*( 1) N 10 - H 19 2.57 0.88 0.043 21. BD ( 1) C 11 - H 14 /338. BD*( 1) C 9 - N 10 2.90 0.82 0.045 22. BD ( 1) C 15 - H 16 /188. RY*( 2) N 10 0.59 1.73 0.029 22. BD ( 1) C 15 - H 16 /340. BD*( 1) N 10 - C 11 3.59 0.80 0.048 23. BD ( 1) C 15 - H 17 /338. BD*( 1) C 9 - N 10 2.90 0.82 0.045 24. BD ( 1) C 15 - H 18 /342. BD*( 1) N 10 - H 19 2.55 0.88 0.042 25. CR ( 1) C 1 / 65. RY*( 4) C 2 0.80 10.83 0.083 25. CR ( 1) C 1 /326. BD*( 1) C 1 - O 6 1.40 10.37 0.108 25. CR ( 1) C 1 /332. BD*( 1) O 6 - C 7 0.76 10.45 0.082 26. CR ( 1) C 2 / 41. RY*( 2) C 1 0.99 11.14 0.094 27. CR ( 1) O 6 / 40. RY*( 1) C 1 0.55 20.00 0.094 27. CR ( 1) O 6 /121. RY*( 1) C 7 1.14 20.06 0.136 27. CR ( 1) O 6 /122. RY*( 2) C 7 0.88 20.77 0.121 28. CR ( 1) C 7 /326. BD*( 1) C 1 - O 6 1.03 10.43 0.093 28. CR ( 1) C 7 /332. BD*( 1) O 6 - C 7 0.52 10.52 0.068 28. CR ( 1) C 7 /333. BD*( 1) C 7 - C 8 0.65 10.67 0.075 28. CR ( 1) C 7 /336. BD*( 1) C 8 - C 9 0.91 10.86 0.089 29. CR ( 1) C 8 /122. RY*( 2) C 7 0.98 11.83 0.096 29. CR ( 1) C 8 /128. RY*( 8) C 7 0.55 11.41 0.071 29. CR ( 1) C 8 /165. RY*( 1) C 9 1.25 10.99 0.105 29. CR ( 1) C 8 /166. RY*( 2) C 9 1.23 11.18 0.105 29. CR ( 1) C 8 /334. BD*( 1) C 7 - O 21 0.87 10.56 0.087 29. CR ( 1) C 8 /336. BD*( 1) C 8 - C 9 0.97 10.71 0.091 29. CR ( 1) C 8 /338. BD*( 1) C 9 - N 10 0.56 10.22 0.069 29. CR ( 1) C 8 /339. BD*( 1) C 9 - H 20 1.70 10.41 0.121 30. CR ( 1) C 9 /147. RY*( 5) C 8 1.92 11.23 0.131 30. CR ( 1) C 9 /333. BD*( 1) C 7 - C 8 0.86 10.59 0.086 30. CR ( 1) C 9 /336. BD*( 1) C 8 - C 9 1.47 10.79 0.113 30. CR ( 1) C 9 /338. BD*( 1) C 9 - N 10 0.91 10.30 0.089 30. CR ( 1) C 9 /340. BD*( 1) N 10 - C 11 0.54 10.29 0.067 30. CR ( 1) C 9 /341. BD*( 1) N 10 - C 15 0.53 10.29 0.066 31. CR ( 1) N 10 /168. RY*( 4) C 9 1.04 15.24 0.112 31. CR ( 1) N 10 /211. RY*( 3) C 11 0.62 14.86 0.085 31. CR ( 1) N 10 /248. RY*( 3) C 15 0.61 14.85 0.085 31. CR ( 1) N 10 /284. RY*( 2) H 19 0.70 16.57 0.096 32. CR ( 1) C 11 /231. RY*( 1) H 12 0.80 11.71 0.086 32. CR ( 1) C 11 /236. RY*( 1) H 13 0.58 11.27 0.072 32. CR ( 1) C 11 /341. BD*( 1) N 10 - C 15 0.54 10.35 0.067 33. CR ( 1) C 15 /268. RY*( 1) H 16 0.80 11.69 0.087 33. CR ( 1) C 15 /278. RY*( 1) H 18 0.57 11.26 0.072 33. CR ( 1) C 15 /340. BD*( 1) N 10 - C 11 0.54 10.35 0.067 34. CR ( 1) O 21 /121. RY*( 1) C 7 6.32 19.93 0.318 34. CR ( 1) O 21 /333. BD*( 1) C 7 - C 8 1.11 19.33 0.132 35. LP ( 1) O 6 / 40. RY*( 1) C 1 1.63 1.62 0.046 35. LP ( 1) O 6 / 41. RY*( 2) C 1 0.90 1.67 0.035 35. LP ( 1) O 6 /121. RY*( 1) C 7 2.18 1.67 0.054 35. LP ( 1) O 6 /122. RY*( 2) C 7 0.75 2.39 0.038 35. LP ( 1) O 6 /125. RY*( 5) C 7 1.12 2.87 0.051 35. LP ( 1) O 6 /325. BD*( 1) C 1 - C 2 0.92 0.95 0.027 35. LP ( 1) O 6 /327. BD*( 1) C 1 - H 22 0.57 0.95 0.021 35. LP ( 1) O 6 /328. BD*( 1) C 1 - H 23 0.55 0.95 0.021 35. LP ( 1) O 6 /329. BD*( 1) C 2 - H 3 0.74 0.95 0.024 35. LP ( 1) O 6 /334. BD*( 1) C 7 - O 21 6.09 1.11 0.074 35. LP ( 1) O 6 /335. BD*( 2) C 7 - O 21 1.42 0.65 0.029 36. LP ( 2) O 6 / 42. RY*( 3) C 1 0.87 1.42 0.033 36. LP ( 2) O 6 /124. RY*( 4) C 7 1.10 2.34 0.047 36. LP ( 2) O 6 /327. BD*( 1) C 1 - H 22 4.86 0.70 0.054 36. LP ( 2) O 6 /328. BD*( 1) C 1 - H 23 5.19 0.70 0.056 36. LP ( 2) O 6 /334. BD*( 1) C 7 - O 21 1.78 0.86 0.036 36. LP ( 2) O 6 /335. BD*( 2) C 7 - O 21 30.43 0.40 0.101 37. LP ( 1) C 8 /122. RY*( 2) C 7 1.51 2.03 0.054 37. LP ( 1) C 8 /123. RY*( 3) C 7 1.03 1.67 0.041 37. LP ( 1) C 8 /126. RY*( 6) C 7 0.59 2.24 0.036 37. LP ( 1) C 8 /155. RY*( 13) C 8 0.55 3.53 0.043 37. LP ( 1) C 8 /159. RY*( 17) C 8 0.79 19.00 0.121 37. LP ( 1) C 8 /165. RY*( 1) C 9 4.21 1.19 0.069 37. LP ( 1) C 8 /166. RY*( 2) C 9 1.27 1.38 0.041 37. LP ( 1) C 8 /169. RY*( 5) C 9 0.73 1.23 0.029 37. LP ( 1) C 8 /172. RY*( 8) C 9 1.33 2.77 0.060 37. LP ( 1) C 8 /183. RY*( 19) C 9 0.57 22.11 0.111 37. LP ( 1) C 8 /334. BD*( 1) C 7 - O 21 3.33 0.76 0.048 37. LP ( 1) C 8 /335. BD*( 2) C 7 - O 21 23.86 0.29 0.075 37. LP ( 1) C 8 /338. BD*( 1) C 9 - N 10 12.78 0.42 0.070 37. LP ( 1) C 8 /339. BD*( 1) C 9 - H 20 17.43 0.61 0.100 37. LP ( 1) C 8 /342. BD*( 1) N 10 - H 19 3.06 0.49 0.038 38. LP ( 1) O 21 /121. RY*( 1) C 7 16.28 1.79 0.152 38. LP ( 1) O 21 /139. RY*( 19) C 7 0.70 3.72 0.046 38. LP ( 1) O 21 /332. BD*( 1) O 6 - C 7 1.34 1.04 0.034 38. LP ( 1) O 21 /333. BD*( 1) C 7 - C 8 3.08 1.19 0.054 39. LP ( 2) O 21 /122. RY*( 2) C 7 0.78 2.07 0.037 39. LP ( 2) O 21 /123. RY*( 3) C 7 0.80 1.71 0.034 39. LP ( 2) O 21 /125. RY*( 5) C 7 1.08 2.55 0.049 39. LP ( 2) O 21 /296. RY*( 4) O 21 0.63 2.46 0.037 39. LP ( 2) O 21 /325. BD*( 1) C 1 - C 2 0.83 0.63 0.021 39. LP ( 2) O 21 /332. BD*( 1) O 6 - C 7 33.94 0.60 0.129 39. LP ( 2) O 21 /333. BD*( 1) C 7 - C 8 15.38 0.75 0.099 39. LP ( 2) O 21 /337. BD*( 2) C 8 - C 9 0.56 0.31 0.012 332. BD*( 1) O 6 - C 7 /102. RY*( 4) O 6 0.71 0.92 0.095 332. BD*( 1) O 6 - C 7 /122. RY*( 2) C 7 0.87 1.47 0.130 332. BD*( 1) O 6 - C 7 /123. RY*( 3) C 7 0.67 1.11 0.100 332. BD*( 1) O 6 - C 7 /325. BD*( 1) C 1 - C 2 1.15 0.03 0.021 332. BD*( 1) O 6 - C 7 /327. BD*( 1) C 1 - H 22 0.54 0.03 0.014 332. BD*( 1) O 6 - C 7 /329. BD*( 1) C 2 - H 3 1.37 0.03 0.022 332. BD*( 1) O 6 - C 7 /334. BD*( 1) C 7 - O 21 0.61 0.19 0.032 335. BD*( 2) C 7 - O 21 /124. RY*( 4) C 7 0.82 1.95 0.093 335. BD*( 2) C 7 - O 21 /334. BD*( 1) C 7 - O 21 16.70 0.47 0.187 335. BD*( 2) C 7 - O 21 /336. BD*( 1) C 8 - C 9 1.32 0.62 0.066 335. BD*( 2) C 7 - O 21 /338. BD*( 1) C 9 - N 10 0.91 0.13 0.022 338. BD*( 1) C 9 - N 10 /165. RY*( 1) C 9 1.27 0.77 0.115 338. BD*( 1) C 9 - N 10 /168. RY*( 4) C 9 1.13 0.73 0.110 338. BD*( 1) C 9 - N 10 /193. RY*( 7) N 10 0.65 1.01 0.098 338. BD*( 1) C 9 - N 10 /333. BD*( 1) C 7 - C 8 1.84 0.29 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H13NO2) 1. BD ( 1) C 1 - C 2 1.99040 -0.60803 332(v),99(v) 2. BD ( 1) C 1 - O 6 1.98828 -0.77712 333(v),121(v),329(v) 3. BD ( 1) C 1 - H 22 1.98519 -0.48594 330(v),326(g) 4. BD ( 1) C 1 - H 23 1.98548 -0.48635 331(v),100(v),326(g) 5. BD ( 1) C 2 - H 3 1.98351 -0.48596 326(v) 6. BD ( 1) C 2 - H 4 1.98849 -0.48439 327(v),326(v) 7. BD ( 1) C 2 - H 5 1.98851 -0.48391 328(v),326(v) 8. BD ( 1) O 6 - C 7 1.99059 -0.84648 337(v),325(v),41(v),43(v) 144(v),62(r) 9. BD ( 1) C 7 - C 8 1.96241 -0.64303 338(v),326(v),336(g),334(g) 166(v),168(v),293(v),99(v) 101(v) 10. BD ( 1) C 7 - O 21 1.99410 -0.94887 333(g),121(g) 11. BD ( 2) C 7 - O 21 1.99080 -0.40831 335(g),336(v),333(g) 12. BD ( 1) C 8 - C 9 1.97768 -0.75714 339(g),187(v),333(g),335(v) 341(v),340(v),123(v),126(v) 334(v) 13. BD ( 2) C 8 - C 9 1.95638 -0.25786 332(v),334(v),340(v),341(v) 335(v),347(r),345(r) 14. BD ( 1) C 9 - N 10 1.98115 -0.71049 333(v),345(v),347(v),341(g) 340(g),145(v),342(g),209(v) 246(v),336(g) 15. BD ( 1) C 9 - H 20 1.97783 -0.53612 336(g),143(v),342(v),338(g) 147(v),188(v) 16. BD ( 1) N 10 - C 11 1.99046 -0.77073 246(v),346(v),167(v),337(v) 338(g) 17. BD ( 1) N 10 - C 15 1.99022 -0.76943 209(v),343(v),167(v),337(v) 338(g) 18. BD ( 1) N 10 - H 19 1.98060 -0.67027 344(v),348(v),339(v),166(v) 210(v),247(v),338(g) 19. BD ( 1) C 11 - H 12 1.98979 -0.56480 341(v),188(v) 20. BD ( 1) C 11 - H 13 1.99101 -0.57026 342(v) 21. BD ( 1) C 11 - H 14 1.99113 -0.57321 338(v) 22. BD ( 1) C 15 - H 16 1.98974 -0.56319 340(v),188(v) 23. BD ( 1) C 15 - H 17 1.99104 -0.57231 338(v) 24. BD ( 1) C 15 - H 18 1.99100 -0.56925 342(v) 25. CR ( 1) C 1 1.99922 -10.07260 326(g),332(v),65(v) 26. CR ( 1) C 2 1.99936 -10.00736 41(v) 27. CR ( 1) O 6 1.99972 -18.92341 121(v),122(v),40(v) 28. CR ( 1) C 7 1.99922 -10.13450 326(v),336(v),333(g),332(g) 29. CR ( 1) C 8 1.99867 -9.98111 339(v),165(v),166(v),122(v) 336(g),334(v),338(v),128(v) 30. CR ( 1) C 9 1.99889 -10.05742 147(v),336(g),338(g),333(v) 340(v),341(v) 31. CR ( 1) N 10 1.99948 -14.26846 168(v),284(v),211(v),248(v) 32. CR ( 1) C 11 1.99932 -10.11357 231(v),236(v),341(v),338(v) 33. CR ( 1) C 15 1.99932 -10.11257 268(v),278(v),340(v),338(v) 34. CR ( 1) O 21 1.99975 -18.79829 121(v),333(v) 35. LP ( 1) O 6 1.96552 -0.53853 334(v),121(v),40(v),335(v) 125(v),325(v),41(v),122(v) 329(r),327(v),328(v) 36. LP ( 2) O 6 1.82525 -0.28532 335(v),328(v),327(v),334(v) 124(v),42(v) 37. LP ( 1) C 8 1.64876 -0.18055 335(v),339(v),338(v),165(v) 334(v),342(r),122(v),172(v) 166(v),123(v),159(g),169(v) 126(v),183(v),155(g) 38. LP ( 1) O 21 1.97861 -0.65427 121(v),333(v),332(v),139(v) 39. LP ( 2) O 21 1.83612 -0.21867 332(v),333(v),125(v),325(r) 123(v),122(v),296(g),337(r) 40. RY*( 1) C 1 0.00375 1.07878 41. RY*( 2) C 1 0.00233 1.13031 42. RY*( 3) C 1 0.00198 1.13050 43. RY*( 4) C 1 0.00113 1.17372 44. RY*( 5) C 1 0.00107 1.12621 45. RY*( 6) C 1 0.00094 1.55363 46. RY*( 7) C 1 0.00033 1.80338 47. RY*( 8) C 1 0.00022 1.50886 48. RY*( 9) C 1 0.00018 1.19870 49. RY*( 10) C 1 0.00008 1.11567 50. RY*( 11) C 1 0.00006 1.74801 51. RY*( 12) C 1 0.00000 2.74449 52. RY*( 13) C 1 0.00001 0.94902 53. RY*( 14) C 1 0.00001 2.95673 54. RY*( 15) C 1 0.00000 2.02910 55. RY*( 16) C 1 0.00000 2.51895 56. RY*( 17) C 1 0.00000 2.64125 57. RY*( 18) C 1 0.00000 2.85937 58. RY*( 19) C 1 0.00000 22.64485 59. RY*( 20) C 1 0.00001 2.46170 60. RY*( 21) C 1 0.00001 1.84646 61. RY*( 22) C 1 0.00000 3.31328 62. RY*( 1) C 2 0.00228 0.81593 63. RY*( 2) C 2 0.00068 0.92465 64. RY*( 3) C 2 0.00045 1.67345 65. RY*( 4) C 2 0.00024 0.75622 66. RY*( 5) C 2 0.00014 1.21539 67. RY*( 6) C 2 0.00010 1.31770 68. RY*( 7) C 2 0.00004 1.58728 69. RY*( 8) C 2 0.00003 1.38382 70. RY*( 9) C 2 0.00001 0.93113 71. RY*( 10) C 2 0.00000 1.56336 72. RY*( 11) C 2 0.00000 2.90761 73. RY*( 12) C 2 0.00000 3.11776 74. RY*( 13) C 2 0.00000 23.21926 75. RY*( 14) C 2 0.00000 3.39596 76. RY*( 15) C 2 0.00000 1.43427 77. RY*( 16) C 2 0.00000 3.25231 78. RY*( 17) C 2 0.00001 1.45243 79. RY*( 18) C 2 0.00000 1.83953 80. RY*( 19) C 2 0.00001 0.31670 81. RY*( 20) C 2 0.00000 2.46916 82. RY*( 21) C 2 0.00000 2.02046 83. RY*( 22) C 2 0.00000 2.79168 84. RY*( 1) H 3 0.00060 0.88556 85. RY*( 2) H 3 0.00015 1.95025 86. RY*( 3) H 3 0.00010 1.95451 87. RY*( 4) H 3 0.00006 2.10521 88. RY*( 5) H 3 0.00001 2.75179 89. RY*( 1) H 4 0.00105 0.96687 90. RY*( 2) H 4 0.00021 1.92954 91. RY*( 3) H 4 0.00011 2.04823 92. RY*( 4) H 4 0.00008 2.06056 93. RY*( 5) H 4 0.00005 2.68383 94. RY*( 1) H 5 0.00105 0.96081 95. RY*( 2) H 5 0.00020 1.93094 96. RY*( 3) H 5 0.00011 2.04524 97. RY*( 4) H 5 0.00008 2.06973 98. RY*( 5) H 5 0.00005 2.68367 99. RY*( 1) O 6 0.00605 0.73619 100. RY*( 2) O 6 0.00288 0.88142 101. RY*( 3) O 6 0.00245 1.02853 102. RY*( 4) O 6 0.00073 1.29734 103. RY*( 5) O 6 0.00052 1.36578 104. RY*( 6) O 6 0.00032 1.39041 105. RY*( 7) O 6 0.00023 1.99404 106. RY*( 8) O 6 0.00011 2.55437 107. RY*( 9) O 6 0.00011 2.64612 108. RY*( 10) O 6 0.00008 1.94137 109. RY*( 11) O 6 0.00005 2.92647 110. RY*( 12) O 6 0.00000 4.93618 111. RY*( 13) O 6 0.00000 3.67489 112. RY*( 14) O 6 0.00000 7.00403 113. RY*( 15) O 6 0.00000 49.59232 114. RY*( 16) O 6 0.00000 6.09493 115. RY*( 17) O 6 0.00001 2.28911 116. RY*( 18) O 6 0.00000 6.71649 117. RY*( 19) O 6 0.00000 4.70581 118. RY*( 20) O 6 0.00000 6.93469 119. RY*( 21) O 6 0.00001 2.23352 120. RY*( 22) O 6 0.00000 6.74657 121. RY*( 1) C 7 0.01677 1.13202 122. RY*( 2) C 7 0.00538 1.85152 123. RY*( 3) C 7 0.00423 1.49305 124. RY*( 4) C 7 0.00300 2.05661 125. RY*( 5) C 7 0.00265 2.33410 126. RY*( 6) C 7 0.00134 2.05900 127. RY*( 7) C 7 0.00083 2.27766 128. RY*( 8) C 7 0.00035 1.42467 129. RY*( 9) C 7 0.00021 2.73324 130. RY*( 10) C 7 0.00011 1.62721 131. RY*( 11) C 7 0.00003 1.62699 132. RY*( 12) C 7 0.00001 2.56762 133. RY*( 13) C 7 0.00002 2.28064 134. RY*( 14) C 7 0.00002 3.03001 135. RY*( 15) C 7 0.00002 13.71953 136. RY*( 16) C 7 0.00001 2.90995 137. RY*( 17) C 7 0.00000 3.04364 138. RY*( 18) C 7 0.00000 4.45686 139. RY*( 19) C 7 0.00001 3.06980 140. RY*( 20) C 7 0.00000 3.33203 141. RY*( 21) C 7 0.00001 2.28835 142. RY*( 22) C 7 0.00000 3.69770 143. RY*( 1) C 8 0.00468 1.08370 144. RY*( 2) C 8 0.00288 0.88490 145. RY*( 3) C 8 0.00183 0.91560 146. RY*( 4) C 8 0.00125 1.72032 147. RY*( 5) C 8 0.00117 1.17243 148. RY*( 6) C 8 0.00043 1.31799 149. RY*( 7) C 8 0.00029 1.57147 150. RY*( 8) C 8 0.00025 1.71392 151. RY*( 9) C 8 0.00011 1.71085 152. RY*( 10) C 8 0.00009 3.38055 153. RY*( 11) C 8 0.00007 1.87941 154. RY*( 12) C 8 0.00004 2.52405 155. RY*( 13) C 8 0.00003 3.34887 156. RY*( 14) C 8 0.00001 1.43518 157. RY*( 15) C 8 0.00001 2.24662 158. RY*( 16) C 8 0.00001 3.20382 159. RY*( 17) C 8 0.00000 18.81507 160. RY*( 18) C 8 0.00000 3.51690 161. RY*( 19) C 8 0.00001 2.35308 162. RY*( 20) C 8 0.00001 3.37928 163. RY*( 21) C 8 0.00001 1.85630 164. RY*( 22) C 8 0.00000 3.36638 165. RY*( 1) C 9 0.00950 1.01010 166. RY*( 2) C 9 0.00419 1.19521 167. RY*( 3) C 9 0.00271 0.76121 168. RY*( 4) C 9 0.00161 0.97238 169. RY*( 5) C 9 0.00087 1.04649 170. RY*( 6) C 9 0.00047 1.47644 171. RY*( 7) C 9 0.00035 1.42208 172. RY*( 8) C 9 0.00017 2.59268 173. RY*( 9) C 9 0.00010 1.69493 174. RY*( 10) C 9 0.00010 1.84468 175. RY*( 11) C 9 0.00006 1.43762 176. RY*( 12) C 9 0.00006 1.93387 177. RY*( 13) C 9 0.00001 1.59492 178. RY*( 14) C 9 0.00002 1.56011 179. RY*( 15) C 9 0.00001 2.15060 180. RY*( 16) C 9 0.00000 3.15716 181. RY*( 17) C 9 0.00001 2.36745 182. RY*( 18) C 9 0.00001 3.22748 183. RY*( 19) C 9 0.00000 21.92893 184. RY*( 20) C 9 0.00001 3.41531 185. RY*( 21) C 9 0.00000 2.96475 186. RY*( 22) C 9 0.00000 3.04839 187. RY*( 1) N 10 0.00705 0.84357 188. RY*( 2) N 10 0.00301 1.16373 189. RY*( 3) N 10 0.00160 1.17177 190. RY*( 4) N 10 0.00123 1.15025 191. RY*( 5) N 10 0.00064 1.76712 192. RY*( 6) N 10 0.00061 1.09521 193. RY*( 7) N 10 0.00034 1.25030 194. RY*( 8) N 10 0.00018 3.69609 195. RY*( 9) N 10 0.00017 2.34162 196. RY*( 10) N 10 0.00009 2.63312 197. RY*( 11) N 10 0.00007 1.49962 198. RY*( 12) N 10 0.00005 3.32981 199. RY*( 13) N 10 0.00001 3.86885 200. RY*( 14) N 10 0.00001 4.22689 201. RY*( 15) N 10 0.00001 2.11307 202. RY*( 16) N 10 0.00001 4.18253 203. RY*( 17) N 10 0.00001 1.36111 204. RY*( 18) N 10 0.00000 34.17047 205. RY*( 19) N 10 0.00000 3.96071 206. RY*( 20) N 10 0.00001 4.20987 207. RY*( 21) N 10 0.00001 1.79821 208. RY*( 22) N 10 0.00000 4.80856 209. RY*( 1) C 11 0.00227 0.88096 210. RY*( 2) C 11 0.00137 1.02186 211. RY*( 3) C 11 0.00081 0.58809 212. RY*( 4) C 11 0.00038 1.50515 213. RY*( 5) C 11 0.00024 1.10813 214. RY*( 6) C 11 0.00017 0.82434 215. RY*( 7) C 11 0.00012 2.03187 216. RY*( 8) C 11 0.00008 1.28257 217. RY*( 9) C 11 0.00000 1.21470 218. RY*( 10) C 11 0.00001 0.87927 219. RY*( 11) C 11 0.00001 2.57370 220. RY*( 12) C 11 0.00000 2.79856 221. RY*( 13) C 11 0.00000 22.90866 222. RY*( 14) C 11 0.00000 3.28029 223. RY*( 15) C 11 0.00000 1.43318 224. RY*( 16) C 11 0.00000 3.01197 225. RY*( 17) C 11 0.00001 1.63679 226. RY*( 18) C 11 0.00000 2.70758 227. RY*( 19) C 11 0.00000 0.63269 228. RY*( 20) C 11 0.00000 3.21202 229. RY*( 21) C 11 0.00001 1.23827 230. RY*( 22) C 11 0.00000 3.12830 231. RY*( 1) H 12 0.00062 1.59455 232. RY*( 2) H 12 0.00019 1.39825 233. RY*( 3) H 12 0.00011 1.94019 234. RY*( 4) H 12 0.00006 2.16752 235. RY*( 5) H 12 0.00002 2.36794 236. RY*( 1) H 13 0.00061 1.15540 237. RY*( 2) H 13 0.00020 1.72034 238. RY*( 3) H 13 0.00012 1.91514 239. RY*( 4) H 13 0.00007 2.16774 240. RY*( 5) H 13 0.00003 2.51839 241. RY*( 1) H 14 0.00059 0.63766 242. RY*( 2) H 14 0.00018 2.07372 243. RY*( 3) H 14 0.00011 1.97087 244. RY*( 4) H 14 0.00006 2.04551 245. RY*( 5) H 14 0.00003 2.72366 246. RY*( 1) C 15 0.00226 0.87804 247. RY*( 2) C 15 0.00136 1.03096 248. RY*( 3) C 15 0.00084 0.57928 249. RY*( 4) C 15 0.00038 1.49982 250. RY*( 5) C 15 0.00024 1.12078 251. RY*( 6) C 15 0.00017 0.84770 252. RY*( 7) C 15 0.00012 2.02494 253. RY*( 8) C 15 0.00007 1.33310 254. RY*( 9) C 15 0.00002 1.42567 255. RY*( 10) C 15 0.00000 1.99603 256. RY*( 11) C 15 0.00001 1.86902 257. RY*( 12) C 15 0.00000 2.76102 258. RY*( 13) C 15 0.00000 22.78964 259. RY*( 14) C 15 0.00000 3.22260 260. RY*( 15) C 15 0.00000 1.81217 261. RY*( 16) C 15 0.00000 2.65282 262. RY*( 17) C 15 0.00001 1.43274 263. RY*( 18) C 15 0.00000 2.94691 264. RY*( 19) C 15 0.00000 0.73660 265. RY*( 20) C 15 0.00000 2.56251 266. RY*( 21) C 15 0.00001 1.29787 267. RY*( 22) C 15 0.00000 3.09744 268. RY*( 1) H 16 0.00062 1.57508 269. RY*( 2) H 16 0.00018 1.42197 270. RY*( 3) H 16 0.00011 1.94209 271. RY*( 4) H 16 0.00006 2.15324 272. RY*( 5) H 16 0.00002 2.38163 273. RY*( 1) H 17 0.00060 0.63633 274. RY*( 2) H 17 0.00018 2.07069 275. RY*( 3) H 17 0.00011 1.96599 276. RY*( 4) H 17 0.00006 2.03911 277. RY*( 5) H 17 0.00003 2.73697 278. RY*( 1) H 18 0.00060 1.14583 279. RY*( 2) H 18 0.00019 1.73792 280. RY*( 3) H 18 0.00012 1.91771 281. RY*( 4) H 18 0.00007 2.16717 282. RY*( 5) H 18 0.00003 2.51472 283. RY*( 1) H 19 0.00505 0.67436 284. RY*( 2) H 19 0.00027 2.30106 285. RY*( 3) H 19 0.00026 2.22230 286. RY*( 4) H 19 0.00017 2.18690 287. RY*( 5) H 19 0.00006 2.86150 288. RY*( 1) H 20 0.00491 0.53466 289. RY*( 2) H 20 0.00038 2.30300 290. RY*( 3) H 20 0.00039 1.95981 291. RY*( 4) H 20 0.00004 2.40671 292. RY*( 5) H 20 0.00005 2.89498 293. RY*( 1) O 21 0.00281 0.94650 294. RY*( 2) O 21 0.00165 0.79367 295. RY*( 3) O 21 0.00063 2.01807 296. RY*( 4) O 21 0.00026 2.24308 297. RY*( 5) O 21 0.00021 2.09354 298. RY*( 6) O 21 0.00014 1.48439 299. RY*( 7) O 21 0.00011 1.49033 300. RY*( 8) O 21 0.00006 2.67140 301. RY*( 9) O 21 0.00004 1.22057 302. RY*( 10) O 21 0.00001 1.59262 303. RY*( 11) O 21 0.00001 2.17872 304. RY*( 12) O 21 0.00000 4.88157 305. RY*( 13) O 21 0.00000 5.03644 306. RY*( 14) O 21 0.00000 6.60206 307. RY*( 15) O 21 0.00001 1.16309 308. RY*( 16) O 21 0.00000 6.64585 309. RY*( 17) O 21 0.00001 1.62597 310. RY*( 18) O 21 0.00000 6.61909 311. RY*( 19) O 21 0.00001 3.74353 312. RY*( 20) O 21 0.00000 6.49945 313. RY*( 21) O 21 0.00000 49.53461 314. RY*( 22) O 21 0.00000 6.76883 315. RY*( 1) H 22 0.00142 0.74298 316. RY*( 2) H 22 0.00028 2.13395 317. RY*( 3) H 22 0.00009 2.28588 318. RY*( 4) H 22 0.00004 2.85035 319. RY*( 5) H 22 0.00004 2.11180 320. RY*( 1) H 23 0.00143 0.73406 321. RY*( 2) H 23 0.00029 2.14300 322. RY*( 3) H 23 0.00009 2.31520 323. RY*( 4) H 23 0.00004 2.82982 324. RY*( 5) H 23 0.00004 2.09097 325. BD*( 1) C 1 - C 2 0.00812 0.40964 326. BD*( 1) C 1 - O 6 0.03158 0.29708 327. BD*( 1) C 1 - H 22 0.02245 0.41481 328. BD*( 1) C 1 - H 23 0.02305 0.41354 329. BD*( 1) C 2 - H 3 0.00471 0.40899 330. BD*( 1) C 2 - H 4 0.00912 0.41367 331. BD*( 1) C 2 - H 5 0.00900 0.41519 332. BD*( 1) O 6 - C 7 0.11506 0.38127 326(g),329(r),337(v),325(v) 122(g),102(g),123(g) 333. BD*( 1) C 7 - C 8 0.04654 0.53513 334. BD*( 1) C 7 - O 21 0.06418 0.57587 335. BD*( 2) C 7 - O 21 0.28991 0.11010 334(g),337(v),336(v),124(g) 338(r) 336. BD*( 1) C 8 - C 9 0.00996 0.72907 337. BD*( 2) C 8 - C 9 0.03202 0.09623 338. BD*( 1) C 9 - N 10 0.10751 0.24307 340(g),341(g),333(v),165(g) 168(g),193(g) 339. BD*( 1) C 9 - H 20 0.05445 0.42761 340. BD*( 1) N 10 - C 11 0.02267 0.23304 341. BD*( 1) N 10 - C 15 0.02290 0.23281 342. BD*( 1) N 10 - H 19 0.03864 0.30697 343. BD*( 1) C 11 - H 12 0.00572 0.36404 344. BD*( 1) C 11 - H 13 0.00718 0.34794 345. BD*( 1) C 11 - H 14 0.00698 0.34638 346. BD*( 1) C 15 - H 16 0.00569 0.36630 347. BD*( 1) C 15 - H 17 0.00701 0.34711 348. BD*( 1) C 15 - H 18 0.00717 0.34900 ------------------------------- Total Lewis 76.89297 ( 98.5807%) Valence non-Lewis 0.95162 ( 1.2200%) Rydberg non-Lewis 0.15541 ( 0.1992%) ------------------------------- Total unit 1 78.00000 (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)\C7H13N1O2\ESSELMAN\30-May -2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C7H13O2 N 1,4-conjugate addition zwitterion\\0,1\C\C,1,1.51511955\H,2,1.092956 486,1,109.9195889\H,2,1.092081222,1,110.9956891,3,119.762555,0\H,2,1.0 91840299,1,110.9539743,3,-119.8111494,0\O,1,1.438824947,2,107.6028352, 3,179.9973412,0\C,6,1.37146196,1,115.6487511,2,-178.1939012,0\C,7,1.43 7422616,6,112.1602633,1,173.7404651,0\C,8,1.304998847,7,124.3750503,6, 94.49590698,0\N,9,1.530866741,8,115.4304274,7,176.4349778,0\C,10,1.488 506719,9,112.7904902,8,116.7210487,0\H,11,1.087458142,10,107.9898043,9 ,-55.95235146,0\H,11,1.088901842,10,108.5987079,9,62.77882916,0\H,11,1 .090122554,10,110.1768804,9,-176.9180321,0\C,10,1.489299152,11,112.741 545,12,175.2632407,0\H,15,1.087445106,10,107.927924,11,-175.3872015,0\ H,15,1.090187061,10,110.1735325,11,-54.40848587,0\H,15,1.088888954,10, 108.5853459,11,65.92900649,0\H,10,1.026979173,11,109.3836071,12,53.530 35923,0\H,9,1.090176508,10,109.6577862,11,-64.40740479,0\O,7,1.2187880 24,8,125.6278318,9,-89.78364584,0\H,1,1.09216526,2,111.7285506,3,60.27 280612,0\H,1,1.092359747,2,111.6452303,3,-60.01514008,0\\Version=ES64L -G16RevC.01\State=1-A\HF=-479.8275462\RMSD=8.526e-09\Dipole=-3.2654447 ,0.9485065,-0.335436\Quadrupole=8.1106067,-5.4078092,-2.7027975,-1.482 0346,11.733938,-1.7089147\PG=C01 [X(C7H13N1O2)]\\@ The archive entry for this job was punched. HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 Job cpu time: 0 days 0 hours 9 minutes 50.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 37.4 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 09:47:37 2026.