Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611587/Gau-6680.inp" -scrdir="/scratch/webmo-13362/611587/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 6681. 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 12-May-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; ------------------------------ 4-(4-Methoxyphenyl)-morpholine ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 5 D3 0 O 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 1 B8 2 A7 8 D6 0 C 5 B9 2 A8 9 D7 0 H 10 B10 5 A9 8 D8 0 H 5 B11 2 A10 10 D9 0 C 3 B12 2 A11 4 D10 0 C 13 B13 3 A12 12 D11 0 O 14 B14 13 A13 12 D12 0 C 4 B15 3 A14 15 D13 0 H 4 B16 3 A15 16 D14 0 H 4 B17 3 A16 16 D15 0 H 16 B18 4 A17 15 D16 0 H 16 B19 4 A18 15 D17 0 H 14 B20 13 A19 15 D18 0 H 14 B21 13 A20 15 D19 0 H 13 B22 3 A21 14 D20 0 H 13 B23 3 A22 14 D21 0 H 1 B24 2 A23 9 D22 0 H 9 B25 1 A24 8 D23 0 H 6 B26 7 A25 26 D24 0 H 6 B27 7 A26 27 D25 0 H 6 B28 7 A27 27 D26 0 Variables: B1 1.40308 B2 1.42182 B3 1.4694 B4 1.40644 B5 4.23112 B6 1.41625 B7 1.36977 B8 1.39435 B9 1.39173 B10 1.08583 B11 1.08457 B12 1.46003 B13 1.52861 B14 1.42059 B15 1.52651 B16 1.09322 B17 1.10571 B18 1.10272 B19 1.09437 B20 1.10245 B21 1.09431 B22 1.10651 B23 1.0954 B24 1.08631 B25 1.08429 B26 1.09185 B27 1.09879 B28 1.09874 A1 119.4624 A2 116.112 A3 117.49432 A4 119.82678 A5 29.04406 A6 117.99984 A7 121.76526 A8 121.10961 A9 120.72623 A10 120.36777 A11 117.37548 A12 109.4347 A13 111.57598 A14 109.75529 A15 109.64773 A16 110.95184 A17 109.46583 A18 110.56105 A19 109.3501 A20 110.45163 A21 112.19542 A22 109.08078 A23 119.33893 A24 118.98997 A25 106.01306 A26 111.71347 A27 111.72428 D1 60.00007 D2 -178.19854 D3 0.38544 D4 -160.62407 D5 -0.04093 D6 0.56074 D7 0.60308 D8 -179.23311 D9 -179.59053 D10 134.311 D11 179.00195 D12 -127.93369 D13 27.07055 D14 120.37282 D15 -120.78421 D16 121.96665 D17 -118.14932 D18 -122.09276 D19 118.19776 D20 120.83107 D21 -119.55879 D22 -178.61023 D23 -178.79747 D24 -179.90538 D25 118.81677 D26 -118.81651 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 1.403081 3 7 0 1.237947 0.000000 2.102406 4 6 0 2.125516 1.142658 1.846101 5 6 0 -1.246975 -0.039220 2.052379 6 6 0 -3.669514 -0.090708 -2.104471 7 8 0 -3.639779 -0.098368 -0.688551 8 6 0 -2.417686 -0.064272 -0.070816 9 6 0 -1.185326 -0.019904 -0.734042 10 6 0 -2.434222 -0.080634 1.327360 11 1 0 -3.393461 -0.113848 1.835083 12 1 0 -1.301652 -0.031050 3.135539 13 6 0 1.204568 -0.320483 3.526438 14 6 0 2.627528 -0.573273 4.024377 15 8 0 3.471025 0.544456 3.785065 16 6 0 3.518076 0.848221 2.397751 17 1 0 2.189363 1.324375 0.769977 18 1 0 1.733547 2.061773 2.319586 19 1 0 3.963853 0.007478 1.840585 20 1 0 4.165864 1.724094 2.293548 21 1 0 3.034612 -1.469289 3.527555 22 1 0 2.630484 -0.737776 5.106252 23 1 0 0.756227 0.493124 4.127604 24 1 0 0.602405 -1.223167 3.676311 25 1 0 0.946951 -0.007069 -0.532265 26 1 0 -1.132810 -0.020423 -1.817057 27 1 0 -4.724720 -0.117252 -2.383721 28 1 0 -3.210188 0.818777 -2.515807 29 1 0 -3.162449 -0.969276 -2.526658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403081 0.000000 3 N 2.439800 1.421818 0.000000 4 C 3.038351 2.453518 1.469401 0.000000 5 C 2.401821 1.406439 2.485734 3.579536 0.000000 6 C 4.231118 5.077055 6.464457 7.121136 4.811523 7 O 3.705640 4.199118 5.620616 6.418974 3.638916 8 C 2.419577 2.832263 4.253314 5.076607 2.424696 9 C 1.394350 2.443909 3.730695 4.355498 2.787170 10 C 2.773774 2.436734 3.753935 4.749395 1.391735 11 H 3.859542 3.422742 4.640513 5.660215 2.158747 12 H 3.395124 2.167181 2.741878 3.845221 1.084570 13 C 3.740248 2.462181 1.460031 2.410904 2.874373 14 C 4.840265 3.755495 2.439991 2.818036 4.380156 15 O 5.164414 4.244796 2.848581 2.434712 5.059882 16 C 4.341146 3.753093 2.450652 1.526511 4.859274 17 H 2.672105 2.635925 2.105832 1.093224 3.913101 18 H 3.554796 2.845360 2.131595 1.105713 3.656375 19 H 4.370348 3.987932 2.738462 2.160590 5.215340 20 H 5.058388 4.595635 3.403195 2.168248 5.697918 21 H 4.879685 3.985106 2.723576 3.236667 4.749024 22 H 5.791163 4.601873 3.392133 3.797317 4.984858 23 H 4.225182 2.870204 2.139311 2.738997 2.933047 24 H 3.921006 2.650774 2.092183 3.356586 2.731134 25 H 1.086311 2.154607 2.650702 2.892666 3.390387 26 H 2.141348 3.413644 4.580731 5.038668 3.871166 27 H 5.293284 6.056121 7.462739 8.148895 5.637356 28 H 4.159926 5.131607 6.464069 6.899339 5.045661 29 H 4.162281 5.136481 6.459970 7.179405 5.049914 6 7 8 9 10 6 C 0.000000 7 O 1.416253 0.000000 8 C 2.388205 1.369770 0.000000 9 C 2.838006 2.456128 1.400196 0.000000 10 C 3.647398 2.348952 1.398369 2.410976 0.000000 11 H 3.949282 2.535674 2.141738 3.388965 1.085829 12 H 5.750481 4.482748 3.395195 3.871345 2.134171 13 C 7.450947 6.425198 5.111419 4.894245 4.258435 14 C 8.800477 7.855977 6.517966 6.122633 5.756554 15 O 9.277789 8.425556 7.065076 6.513251 6.426741 16 C 8.533056 7.852145 6.493053 5.716971 6.118690 17 H 6.677675 6.174981 4.884688 3.931627 4.864388 18 H 7.307429 6.525927 5.240880 4.709336 4.790065 19 H 8.593102 8.013923 6.662031 5.757040 6.419232 20 H 9.166746 8.552330 7.220222 6.390859 6.910261 21 H 8.863718 8.012644 6.682058 6.170073 6.056184 22 H 9.597041 8.561821 7.262208 7.013186 6.353197 23 H 7.665951 6.547524 5.292555 5.260079 4.283635 24 H 7.276620 6.189775 4.950247 4.908669 4.005503 25 H 4.877558 4.590299 3.396614 2.141841 3.859527 26 H 2.553901 2.750362 2.168453 1.084288 3.403624 27 H 1.091854 2.012723 3.267222 3.906178 4.361174 28 H 1.098791 2.089155 2.717686 2.824560 4.022561 29 H 1.098744 2.089249 2.721188 2.832630 4.021623 11 12 13 14 15 11 H 0.000000 12 H 2.464489 0.000000 13 C 4.903596 2.552982 0.000000 14 C 6.423114 4.064788 1.528615 0.000000 15 O 7.166377 4.850932 2.439639 1.420590 0.000000 16 C 7.000822 4.954516 2.827034 2.336586 1.420960 17 H 5.862666 4.429475 3.357597 3.792648 3.367742 18 H 5.590552 3.775993 2.722399 3.263279 2.732895 19 H 7.358316 5.422540 3.250125 2.625259 2.076590 20 H 7.793049 5.803724 3.803891 3.261923 2.024591 21 H 6.783937 4.585346 2.160744 1.102449 2.076521 22 H 6.883149 4.454758 2.168682 1.094314 2.023899 23 H 4.779537 2.343889 1.106511 2.156300 2.736805 24 H 4.537362 2.310630 1.095400 2.155142 3.371247 25 H 4.945190 4.302276 4.078929 4.889572 5.031349 26 H 4.296207 4.955485 5.840061 6.969085 7.273113 27 H 4.423863 6.495156 8.374230 9.763567 10.279203 28 H 4.453495 6.025150 7.569459 8.876415 9.187756 29 H 4.450832 6.033515 7.492112 8.751955 9.280745 16 17 18 19 20 16 C 0.000000 17 H 2.154495 0.000000 18 H 2.159483 1.775616 0.000000 19 H 1.102724 2.455450 3.069827 0.000000 20 H 1.094368 2.527371 2.455784 1.786828 0.000000 21 H 2.623175 4.015376 3.952261 2.426973 3.605579 22 H 3.261776 4.821861 4.050615 3.605255 4.040978 23 H 3.278154 3.744131 2.585487 3.969279 4.062595 24 H 3.798223 4.177940 3.729748 4.022899 4.826658 25 H 3.990890 2.238787 3.609972 3.838272 4.619908 26 H 6.336394 4.420188 5.446408 6.273365 6.929385 27 H 9.578011 7.734898 8.281211 9.661865 10.213222 28 H 8.331474 6.340911 7.026135 8.432273 8.851872 29 H 8.496029 6.691079 7.526229 8.414930 9.175664 21 22 23 24 25 21 H 0.000000 22 H 1.786258 0.000000 23 H 3.066295 2.446571 0.000000 24 H 2.449150 2.528526 1.781286 0.000000 25 H 4.793595 5.929679 4.690517 4.394282 0.000000 26 H 6.930476 7.912597 6.258689 5.885122 2.444642 27 H 9.847762 10.515882 8.532918 8.144034 5.967234 28 H 8.986378 9.727903 7.744250 7.552994 4.679558 29 H 8.677965 9.585040 7.859633 7.260538 4.668041 26 27 28 29 26 H 0.000000 27 H 3.637623 0.000000 28 H 2.346914 1.785331 0.000000 29 H 2.350168 1.785236 1.788723 0.000000 Stoichiometry C11H15NO2 Framework group C1[X(C11H15NO2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800441 -1.023816 0.376971 2 6 0 0.014038 0.078936 0.078310 3 7 0 1.426037 -0.043477 0.191625 4 6 0 2.056711 -1.064897 -0.655777 5 6 0 -0.624429 1.277807 -0.286576 6 6 0 -5.008804 -0.658904 0.134319 7 8 0 -4.163097 0.440063 -0.153472 8 6 0 -2.809610 0.252042 -0.058670 9 6 0 -2.190843 -0.951365 0.301176 10 6 0 -2.012249 1.364758 -0.344182 11 1 0 -2.498757 2.294376 -0.623724 12 1 0 -0.039681 2.156382 -0.536511 13 6 0 2.209241 1.188700 0.187130 14 6 0 3.641828 0.882376 0.623620 15 8 0 4.245281 -0.094386 -0.212955 16 6 0 3.493651 -1.300179 -0.197432 17 1 0 1.493163 -1.999112 -0.586522 18 1 0 2.059799 -0.751960 -1.716277 19 1 0 3.489703 -1.731289 0.817520 20 1 0 4.004179 -1.992936 -0.873518 21 1 0 3.638650 0.536057 1.670256 22 1 0 4.263878 1.779752 0.550869 23 1 0 2.235266 1.663814 -0.811848 24 1 0 1.760939 1.900517 0.888731 25 1 0 -0.340216 -1.954132 0.697559 26 1 0 -2.776874 -1.830917 0.543324 27 1 0 -6.029795 -0.297682 -0.004394 28 1 0 -4.828013 -1.500688 -0.548364 29 1 0 -4.886516 -1.006004 1.169599 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4386121 0.2926607 0.2697677 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 26 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 27 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 28 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 29 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 240 symmetry adapted basis functions of A symmetry. 240 basis functions, 452 primitive gaussians, 240 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 884.8368577275 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 240 RedAO= T EigKep= 4.08D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -633.365638620 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17115 -19.14629 -14.33787 -10.23769 -10.23750 Alpha occ. eigenvalues -- -10.22979 -10.22975 -10.21389 -10.21316 -10.21225 Alpha occ. eigenvalues -- -10.18495 -10.18367 -10.18324 -10.18014 -1.05653 Alpha occ. eigenvalues -- -1.03434 -0.93235 -0.83837 -0.77287 -0.75323 Alpha occ. eigenvalues -- -0.74131 -0.70599 -0.66504 -0.65591 -0.60363 Alpha occ. eigenvalues -- -0.59058 -0.56061 -0.53562 -0.51373 -0.48445 Alpha occ. eigenvalues -- -0.47412 -0.46857 -0.46350 -0.45409 -0.44907 Alpha occ. eigenvalues -- -0.43554 -0.43118 -0.41797 -0.40702 -0.39111 Alpha occ. eigenvalues -- -0.38411 -0.37115 -0.36427 -0.35879 -0.34763 Alpha occ. eigenvalues -- -0.32201 -0.31731 -0.30679 -0.26149 -0.24688 Alpha occ. eigenvalues -- -0.24187 -0.18624 Alpha virt. eigenvalues -- 0.00205 0.02325 0.09163 0.10029 0.10898 Alpha virt. eigenvalues -- 0.11587 0.12338 0.12760 0.14064 0.14620 Alpha virt. eigenvalues -- 0.15710 0.15771 0.15987 0.16789 0.16984 Alpha virt. eigenvalues -- 0.17223 0.17883 0.18934 0.19714 0.20737 Alpha virt. eigenvalues -- 0.23480 0.23876 0.24845 0.25084 0.26342 Alpha virt. eigenvalues -- 0.27016 0.28220 0.33972 0.34654 0.35891 Alpha virt. eigenvalues -- 0.37923 0.48193 0.50021 0.50912 0.52365 Alpha virt. eigenvalues -- 0.53310 0.54007 0.55066 0.55362 0.55770 Alpha virt. eigenvalues -- 0.56427 0.56814 0.57999 0.58791 0.59525 Alpha virt. eigenvalues -- 0.59710 0.61152 0.62017 0.62645 0.63105 Alpha virt. eigenvalues -- 0.64353 0.67350 0.67837 0.68933 0.72791 Alpha virt. eigenvalues -- 0.74241 0.75177 0.76284 0.77689 0.79389 Alpha virt. eigenvalues -- 0.82460 0.83892 0.84219 0.84897 0.85161 Alpha virt. eigenvalues -- 0.85329 0.85877 0.87153 0.87751 0.88859 Alpha virt. eigenvalues -- 0.89569 0.91597 0.92203 0.93493 0.93869 Alpha virt. eigenvalues -- 0.94597 0.96142 0.97680 0.98567 1.00697 Alpha virt. eigenvalues -- 1.01434 1.04868 1.05583 1.06138 1.07741 Alpha virt. eigenvalues -- 1.13494 1.15196 1.16938 1.18153 1.18879 Alpha virt. eigenvalues -- 1.21987 1.23042 1.27721 1.29118 1.31049 Alpha virt. eigenvalues -- 1.35827 1.37252 1.37945 1.40057 1.41228 Alpha virt. eigenvalues -- 1.42607 1.46188 1.46719 1.48519 1.51841 Alpha virt. eigenvalues -- 1.52175 1.53251 1.56243 1.62256 1.66172 Alpha virt. eigenvalues -- 1.68560 1.71209 1.71562 1.77753 1.81115 Alpha virt. eigenvalues -- 1.82057 1.83088 1.84088 1.84718 1.85829 Alpha virt. eigenvalues -- 1.89106 1.92623 1.95858 1.97440 1.98239 Alpha virt. eigenvalues -- 1.99494 2.00770 2.01040 2.03136 2.04430 Alpha virt. eigenvalues -- 2.06435 2.07058 2.09900 2.10575 2.11674 Alpha virt. eigenvalues -- 2.12314 2.12995 2.14354 2.15397 2.16963 Alpha virt. eigenvalues -- 2.20406 2.24304 2.25103 2.27141 2.29845 Alpha virt. eigenvalues -- 2.31150 2.32191 2.35740 2.36241 2.42186 Alpha virt. eigenvalues -- 2.44097 2.45310 2.48660 2.50628 2.53590 Alpha virt. eigenvalues -- 2.55944 2.59598 2.60733 2.64733 2.65549 Alpha virt. eigenvalues -- 2.69904 2.70984 2.72759 2.74646 2.77308 Alpha virt. eigenvalues -- 2.79356 2.80752 2.87209 2.94206 2.99051 Alpha virt. eigenvalues -- 3.01144 3.05972 3.22140 3.43919 3.95226 Alpha virt. eigenvalues -- 4.06025 4.11740 4.12094 4.12783 4.21002 Alpha virt. eigenvalues -- 4.24000 4.32001 4.34359 4.36327 4.46078 Alpha virt. eigenvalues -- 4.51962 4.53671 4.79159 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17115 -19.14629 -14.33787 -10.23769 -10.23750 1 1 C 1S -0.00001 -0.00000 -0.00001 -0.00005 0.00008 2 2S -0.00007 -0.00000 0.00001 -0.00018 0.00026 3 2PX -0.00007 -0.00001 0.00003 -0.00001 0.00012 4 2PY 0.00001 0.00000 0.00000 -0.00004 -0.00004 5 2PZ -0.00001 0.00001 0.00001 0.00001 0.00001 6 3S 0.00221 0.00005 0.00122 0.00131 -0.00839 7 3PX -0.00077 0.00015 -0.00076 -0.00046 0.00260 8 3PY 0.00083 0.00011 0.00053 0.00056 -0.00369 9 3PZ -0.00029 -0.00006 -0.00017 -0.00019 0.00123 10 4XX 0.00005 -0.00000 -0.00006 0.00006 0.00004 11 4YY -0.00000 0.00000 -0.00001 -0.00003 0.00003 12 4ZZ -0.00000 -0.00000 -0.00002 -0.00007 0.00006 13 4XY 0.00000 0.00000 -0.00004 0.00000 -0.00002 14 4XZ 0.00000 -0.00000 0.00001 0.00000 0.00000 15 4YZ -0.00000 -0.00000 0.00001 -0.00002 0.00001 16 2 C 1S 0.00002 0.00000 0.00002 -0.00001 -0.00027 17 2S 0.00008 0.00001 0.00016 -0.00000 -0.00039 18 2PX -0.00003 0.00001 0.00027 0.00001 0.00010 19 2PY 0.00002 -0.00001 -0.00003 0.00002 -0.00003 20 2PZ -0.00001 -0.00001 0.00005 -0.00001 0.00000 21 3S -0.00098 0.00007 -0.00013 0.00001 0.00536 22 3PX 0.00108 0.00020 0.00130 -0.00024 -0.00539 23 3PY -0.00003 0.00017 0.00021 0.00056 0.00026 24 3PZ 0.00006 -0.00000 -0.00019 -0.00015 -0.00026 25 4XX 0.00003 0.00001 0.00018 -0.00003 -0.00010 26 4YY -0.00002 0.00001 0.00005 0.00000 0.00001 27 4ZZ 0.00003 0.00001 -0.00002 -0.00001 -0.00012 28 4XY -0.00001 -0.00000 -0.00002 -0.00002 0.00001 29 4XZ 0.00001 0.00000 0.00002 0.00001 -0.00001 30 4YZ 0.00002 -0.00000 -0.00002 -0.00000 -0.00005 31 3 N 1S 0.00001 -0.00001 0.99272 -0.00001 -0.00004 32 2S 0.00004 -0.00004 0.03490 -0.00002 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0.000058 13 C 5.018330 0.351498 -0.043930 -0.015935 0.005986 -0.008029 14 C 0.351498 4.859230 0.264064 -0.040101 0.000106 -0.000411 15 O -0.043930 0.264064 8.183202 0.263522 0.003069 0.000087 16 C -0.015935 -0.040101 0.263522 4.863829 -0.020811 -0.041661 17 H 0.005986 0.000106 0.003069 -0.020811 0.587273 -0.039315 18 H -0.008029 -0.000411 0.000087 -0.041661 -0.039315 0.645457 19 H -0.001005 -0.009117 -0.041913 0.349789 -0.000874 0.007145 20 H -0.000420 0.006369 -0.035714 0.372267 -0.000376 -0.001581 21 H -0.051895 0.349782 -0.041513 -0.009134 0.000064 0.000481 22 H -0.036577 0.372389 -0.035692 0.006423 0.000012 0.000091 23 H 0.340329 -0.044336 0.000265 -0.000139 -0.000261 0.013609 24 H 0.356082 -0.018764 0.003036 -0.000077 -0.000123 -0.000333 25 H -0.000087 -0.000011 -0.000000 -0.000331 0.002613 0.000391 26 H 0.000002 -0.000000 0.000000 -0.000000 0.000014 -0.000001 27 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 28 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 29 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C 0.000017 -0.000006 -0.000012 0.000003 -0.000031 0.000107 2 C -0.000375 -0.000050 -0.000234 -0.000084 -0.002761 -0.004182 3 N -0.000173 0.003891 -0.000635 0.003942 -0.052638 -0.039513 4 C -0.053562 -0.035984 -0.000989 -0.000361 -0.007920 0.006465 5 C -0.000003 0.000004 -0.000014 -0.000006 0.001932 0.003726 6 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 7 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 8 C 0.000000 -0.000000 0.000000 -0.000000 -0.000003 -0.000013 9 C 0.000000 0.000000 0.000000 -0.000000 0.000011 -0.000026 10 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000187 0.000092 11 H 0.000000 0.000000 0.000000 0.000000 0.000007 -0.000001 12 H -0.000000 0.000000 0.000007 0.000017 0.002798 0.000128 13 C -0.001005 -0.000420 -0.051895 -0.036577 0.340329 0.356082 14 C -0.009117 0.006369 0.349782 0.372389 -0.044336 -0.018764 15 O -0.041913 -0.035714 -0.041513 -0.035692 0.000265 0.003036 16 C 0.349789 0.372267 -0.009134 0.006423 -0.000139 -0.000077 17 H -0.000874 -0.000376 0.000064 0.000012 -0.000261 -0.000123 18 H 0.007145 -0.001581 0.000481 0.000091 0.013609 -0.000333 19 H 0.643660 -0.036853 0.014993 -0.000072 0.000481 0.000056 20 H -0.036853 0.582778 -0.000066 -0.000198 0.000092 0.000010 21 H 0.014993 -0.000066 0.640735 -0.037040 0.007215 -0.001401 22 H -0.000072 -0.000198 -0.037040 0.583725 -0.001558 -0.000484 23 H 0.000481 0.000092 0.007215 -0.001558 0.658744 -0.044879 24 H 0.000056 0.000010 -0.001401 -0.000484 -0.044879 0.588741 25 H 0.000113 0.000016 0.000009 0.000000 0.000025 -0.000005 26 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 27 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 25 26 27 28 29 1 C 0.344410 -0.036475 0.000002 -0.000174 -0.000189 2 C -0.039969 0.003436 -0.000000 0.000001 -0.000008 3 N -0.004863 -0.000112 -0.000000 0.000000 0.000000 4 C 0.000044 -0.000001 0.000000 0.000000 -0.000000 5 C 0.006762 0.000686 0.000004 -0.000008 0.000002 6 C -0.000007 0.006001 0.386392 0.361245 0.361823 7 O -0.000048 -0.007690 -0.033901 -0.036171 -0.036226 8 C 0.003429 -0.046109 0.003243 -0.004510 -0.004020 9 C -0.038776 0.350603 0.000210 0.004965 0.004619 10 C 0.000380 0.004700 -0.000109 0.000054 0.000068 11 H 0.000016 -0.000181 -0.000030 0.000027 0.000034 12 H -0.000188 0.000015 -0.000000 -0.000000 0.000000 13 C -0.000087 0.000002 0.000000 0.000000 0.000000 14 C -0.000011 -0.000000 -0.000000 0.000000 -0.000000 15 O -0.000000 0.000000 0.000000 0.000000 -0.000000 16 C -0.000331 -0.000000 -0.000000 -0.000000 0.000000 17 H 0.002613 0.000014 0.000000 0.000000 -0.000000 18 H 0.000391 -0.000001 -0.000000 -0.000000 0.000000 19 H 0.000113 -0.000000 -0.000000 -0.000000 0.000000 20 H 0.000016 0.000000 0.000000 -0.000000 0.000000 21 H 0.000009 -0.000000 0.000000 -0.000000 0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 0.000000 23 H 0.000025 -0.000000 0.000000 -0.000000 0.000000 24 H -0.000005 0.000000 0.000000 0.000000 -0.000000 25 H 0.605019 -0.006221 -0.000000 0.000000 0.000005 26 H -0.006221 0.598561 -0.000120 0.002047 0.001755 27 H -0.000000 -0.000120 0.541569 -0.032191 -0.032352 28 H 0.000000 0.002047 -0.032191 0.607778 -0.051253 29 H 0.000005 0.001755 -0.032352 -0.051253 0.606938 Mulliken charges: 1 1 C -0.175713 2 C 0.320302 3 N -0.504569 4 C -0.143650 5 C -0.185051 6 C -0.212067 7 O -0.511962 8 C 0.376261 9 C -0.201878 10 C -0.187786 11 H 0.135693 12 H 0.130425 13 C -0.138656 14 C -0.034074 15 O -0.467253 16 C -0.031012 17 H 0.147507 18 H 0.133653 19 H 0.127691 20 H 0.145820 21 H 0.129648 22 H 0.145468 23 H 0.129207 24 H 0.151355 25 H 0.127274 26 H 0.129090 27 H 0.167283 28 H 0.148190 29 H 0.148804 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048439 2 C 0.320302 3 N -0.504569 4 C 0.137510 5 C -0.054626 6 C 0.252209 7 O -0.511962 8 C 0.376261 9 C -0.072787 10 C -0.052093 13 C 0.141906 14 C 0.241042 15 O -0.467253 16 C 0.242499 Electronic spatial extent (au): = 3981.3784 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1152 Y= -1.1522 Z= 0.4049 Tot= 1.6538 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.1049 YY= -75.6511 ZZ= -85.2263 XY= 5.9031 XZ= 0.3203 YZ= 0.1109 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7774 YY= 5.6763 ZZ= -3.8988 XY= 5.9031 XZ= 0.3203 YZ= 0.1109 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -99.5273 YYY= 0.6213 ZZZ= -0.8630 XYY= 10.4982 XXY= -26.1296 XXZ= 16.4934 XZZ= 5.5810 YZZ= -0.5579 YYZ= -1.2272 XYZ= 7.2185 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4313.4013 YYYY= -576.2081 ZZZZ= -186.2324 XXXY= 127.8288 XXXZ= 14.9154 YYYX= -10.1186 YYYZ= -5.2138 ZZZX= -2.0487 ZZZY= 2.6584 XXYY= -769.0389 XXZZ= -761.1994 YYZZ= -130.6305 XXYZ= 12.6619 YYXZ= -0.6779 ZZXY= -1.9366 N-N= 8.848368577275D+02 E-N=-3.242860556386D+03 KE= 6.274738598713D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.171150 29.024083 2 O -19.146289 29.027172 3 O -14.337870 21.959320 4 O -10.237685 15.884314 5 O -10.237502 15.884602 6 O -10.229795 15.887326 7 O -10.229753 15.886820 8 O -10.213886 15.883226 9 O -10.213160 15.885668 10 O -10.212251 15.885457 11 O -10.184954 15.877591 12 O -10.183670 15.882695 13 O -10.183241 15.879290 14 O -10.180135 15.880827 15 O -1.056530 2.518068 16 O -1.034344 2.384700 17 O -0.932354 1.822332 18 O -0.838367 1.574223 19 O -0.772869 1.488025 20 O -0.753228 1.678338 21 O -0.741307 1.616272 22 O -0.705986 1.644503 23 O -0.665043 1.723762 24 O -0.655914 1.547895 25 O -0.603632 1.482797 26 O -0.590584 1.567089 27 O -0.560613 1.393262 28 O -0.535619 1.177904 29 O -0.513727 1.550339 30 O -0.484446 1.445359 31 O -0.474115 1.338776 32 O -0.468568 1.124334 33 O -0.463495 1.231353 34 O -0.454093 1.412052 35 O -0.449067 1.459710 36 O -0.435539 1.366591 37 O -0.431180 1.357123 38 O -0.417965 1.304104 39 O -0.407023 1.389384 40 O -0.391107 1.260120 41 O -0.384110 1.683280 42 O -0.371154 1.138436 43 O -0.364274 1.453065 44 O -0.358786 1.208883 45 O -0.347634 1.615471 46 O -0.322014 1.815265 47 O -0.317307 1.622170 48 O -0.306791 1.960293 49 O -0.261486 2.016316 50 O -0.246885 1.203696 51 O -0.241866 1.776845 52 O -0.186240 1.656405 53 V 0.002055 1.340400 54 V 0.023252 1.610538 55 V 0.091633 1.126489 56 V 0.100289 1.134265 57 V 0.108978 1.108410 58 V 0.115867 1.035412 59 V 0.123382 1.219237 60 V 0.127604 1.778740 61 V 0.140637 1.719720 62 V 0.146196 1.055324 63 V 0.157100 1.320853 64 V 0.157708 1.125874 65 V 0.159866 1.236300 66 V 0.167887 1.114619 67 V 0.169844 1.144417 68 V 0.172228 1.152574 69 V 0.178829 1.253515 70 V 0.189337 1.547784 71 V 0.197135 1.250993 72 V 0.207365 1.725059 73 V 0.234798 1.470198 74 V 0.238757 1.711096 75 V 0.248447 1.684553 76 V 0.250845 1.931252 77 V 0.263416 2.008527 78 V 0.270165 2.310076 79 V 0.282197 1.845693 80 V 0.339717 1.885604 81 V 0.346539 1.812929 82 V 0.358907 2.009213 83 V 0.379232 2.063445 84 V 0.481929 1.973875 85 V 0.500209 2.019074 86 V 0.509118 1.920105 87 V 0.523654 2.139053 88 V 0.533104 1.980400 89 V 0.540068 2.248409 90 V 0.550661 2.182701 91 V 0.553621 2.410846 92 V 0.557696 1.955857 93 V 0.564267 2.474070 94 V 0.568140 2.099515 95 V 0.579994 2.325664 96 V 0.587915 2.080411 97 V 0.595251 2.385643 98 V 0.597099 2.182091 99 V 0.611522 2.094310 100 V 0.620168 2.146513 101 V 0.626452 2.424900 102 V 0.631053 2.329494 103 V 0.643532 2.421239 104 V 0.673500 2.380249 105 V 0.678368 2.222609 106 V 0.689331 2.698414 107 V 0.727915 2.306124 108 V 0.742405 2.420429 109 V 0.751766 2.400606 110 V 0.762845 2.326255 111 V 0.776889 2.344257 112 V 0.793895 2.349062 113 V 0.824600 2.636685 114 V 0.838916 2.576711 115 V 0.842194 2.718726 116 V 0.848967 2.737012 117 V 0.851610 2.711779 118 V 0.853294 2.609162 119 V 0.858767 2.630324 120 V 0.871528 2.572854 121 V 0.877510 2.577884 122 V 0.888590 2.681533 123 V 0.895693 2.549919 124 V 0.915969 2.545019 125 V 0.922032 2.521128 126 V 0.934932 2.647197 127 V 0.938694 2.708869 128 V 0.945967 2.574182 129 V 0.961415 2.488256 130 V 0.976798 2.606504 131 V 0.985672 2.448550 132 V 1.006972 2.522188 133 V 1.014342 2.435351 134 V 1.048676 2.943933 135 V 1.055832 2.630143 136 V 1.061380 2.957400 137 V 1.077412 2.835013 138 V 1.134938 2.629051 139 V 1.151959 2.471008 140 V 1.169378 2.729276 141 V 1.181527 2.473961 142 V 1.188787 2.695621 143 V 1.219870 2.631879 144 V 1.230419 2.476136 145 V 1.277214 2.614340 146 V 1.291179 2.503633 147 V 1.310492 2.485296 148 V 1.358266 2.541638 149 V 1.372522 2.691896 150 V 1.379447 2.544330 151 V 1.400567 2.516504 152 V 1.412280 2.664596 153 V 1.426070 2.760557 154 V 1.461882 2.621604 155 V 1.467192 2.613668 156 V 1.485190 2.651796 157 V 1.518413 2.712130 158 V 1.521746 2.717194 159 V 1.532505 2.695183 160 V 1.562435 2.738168 161 V 1.622558 2.739949 162 V 1.661717 2.924846 163 V 1.685604 2.959062 164 V 1.712091 2.923198 165 V 1.715624 2.928493 166 V 1.777526 3.050886 167 V 1.811153 3.093458 168 V 1.820566 3.257565 169 V 1.830884 3.301876 170 V 1.840881 3.363607 171 V 1.847179 3.270396 172 V 1.858287 3.189859 173 V 1.891061 3.100739 174 V 1.926226 3.447673 175 V 1.958576 3.340160 176 V 1.974398 3.439523 177 V 1.982386 3.438423 178 V 1.994944 3.483977 179 V 2.007699 3.482231 180 V 2.010397 3.374160 181 V 2.031358 3.416839 182 V 2.044295 3.495874 183 V 2.064352 3.662908 184 V 2.070583 3.659510 185 V 2.099001 3.719653 186 V 2.105749 3.464691 187 V 2.116739 3.582851 188 V 2.123136 3.731387 189 V 2.129953 3.604094 190 V 2.143535 3.543982 191 V 2.153967 3.482423 192 V 2.169629 3.577125 193 V 2.204062 3.621902 194 V 2.243045 3.558638 195 V 2.251030 3.656402 196 V 2.271415 3.622960 197 V 2.298450 3.664921 198 V 2.311502 3.696252 199 V 2.321913 3.613440 200 V 2.357397 3.824854 201 V 2.362410 3.669750 202 V 2.421864 3.848023 203 V 2.440969 3.755612 204 V 2.453100 3.913484 205 V 2.486605 3.902937 206 V 2.506281 4.009640 207 V 2.535901 3.998358 208 V 2.559441 3.989222 209 V 2.595980 4.217112 210 V 2.607326 4.179579 211 V 2.647326 4.316798 212 V 2.655494 4.146973 213 V 2.699044 4.113632 214 V 2.709842 4.364744 215 V 2.727594 4.337532 216 V 2.746462 4.359533 217 V 2.773079 4.410291 218 V 2.793560 4.582194 219 V 2.807518 4.464677 220 V 2.872085 4.612707 221 V 2.942059 4.709212 222 V 2.990506 4.809737 223 V 3.011443 4.724496 224 V 3.059722 4.797006 225 V 3.221396 5.067719 226 V 3.439193 5.294129 227 V 3.952260 10.726738 228 V 4.060250 10.407764 229 V 4.117404 10.313294 230 V 4.120936 10.274559 231 V 4.127827 10.401705 232 V 4.210016 10.358891 233 V 4.240001 10.192476 234 V 4.320007 10.428377 235 V 4.343594 10.471192 236 V 4.363274 10.638605 237 V 4.460777 10.465403 238 V 4.519624 10.590514 239 V 4.536712 10.481104 240 V 4.791589 10.635202 Total kinetic energy from orbitals= 6.274738598713D+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: 4-(4-Methoxyphenyl)-morpholine Storage needed: 175592 in NPA, 231976 in NBO ( 104853105 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99905 -10.03431 2 C 1 S Val( 2S) 0.94674 -0.15215 3 C 1 S Ryd( 3S) 0.00084 1.21207 4 C 1 S Ryd( 4S) 0.00005 4.06276 5 C 1 px Val( 2p) 1.08423 -0.03205 6 C 1 px Ryd( 3p) 0.00420 0.86276 7 C 1 py Val( 2p) 1.15885 -0.04943 8 C 1 py Ryd( 3p) 0.00463 1.02736 9 C 1 pz Val( 2p) 1.03432 -0.09136 10 C 1 pz Ryd( 3p) 0.00095 0.69638 11 C 1 dxy Ryd( 3d) 0.00074 2.36029 12 C 1 dxz Ryd( 3d) 0.00059 1.97321 13 C 1 dyz Ryd( 3d) 0.00043 1.98991 14 C 1 dx2y2 Ryd( 3d) 0.00060 2.41760 15 C 1 dz2 Ryd( 3d) 0.00040 2.22805 16 C 2 S Cor( 1S) 1.99898 -10.06738 17 C 2 S Val( 2S) 0.82970 -0.10886 18 C 2 S Ryd( 3S) 0.00104 1.07794 19 C 2 S Ryd( 4S) 0.00008 4.18194 20 C 2 px Val( 2p) 0.89828 -0.00299 21 C 2 px Ryd( 3p) 0.00470 1.17478 22 C 2 py Val( 2p) 1.09092 -0.04544 23 C 2 py Ryd( 3p) 0.00572 1.00045 24 C 2 pz Val( 2p) 1.02430 -0.08852 25 C 2 pz Ryd( 3p) 0.00264 0.72450 26 C 2 dxy Ryd( 3d) 0.00093 2.50361 27 C 2 dxz Ryd( 3d) 0.00150 2.04461 28 C 2 dyz Ryd( 3d) 0.00051 2.06854 29 C 2 dx2y2 Ryd( 3d) 0.00103 2.41793 30 C 2 dz2 Ryd( 3d) 0.00047 2.27814 31 N 3 S Cor( 1S) 1.99936 -14.16362 32 N 3 S Val( 2S) 1.22816 -0.49177 33 N 3 S Ryd( 3S) 0.00113 1.77910 34 N 3 S Ryd( 4S) 0.00004 3.81898 35 N 3 px Val( 2p) 1.25831 -0.19476 36 N 3 px Ryd( 3p) 0.00173 1.18782 37 N 3 py Val( 2p) 1.31548 -0.19647 38 N 3 py Ryd( 3p) 0.00295 1.23692 39 N 3 pz Val( 2p) 1.68002 -0.21563 40 N 3 pz Ryd( 3p) 0.00533 0.97325 41 N 3 dxy Ryd( 3d) 0.00058 2.38346 42 N 3 dxz Ryd( 3d) 0.00083 2.09899 43 N 3 dyz Ryd( 3d) 0.00089 2.16849 44 N 3 dx2y2 Ryd( 3d) 0.00072 2.45127 45 N 3 dz2 Ryd( 3d) 0.00098 2.24476 46 C 4 S Cor( 1S) 1.99932 -10.08382 47 C 4 S Val( 2S) 1.02668 -0.23667 48 C 4 S Ryd( 3S) 0.00152 1.39653 49 C 4 S Ryd( 4S) 0.00003 4.30006 50 C 4 px Val( 2p) 1.05740 -0.08376 51 C 4 px Ryd( 3p) 0.00247 0.71662 52 C 4 py Val( 2p) 1.07563 -0.07494 53 C 4 py Ryd( 3p) 0.00305 0.76956 54 C 4 pz Val( 2p) 1.10807 -0.07692 55 C 4 pz Ryd( 3p) 0.00215 0.68453 56 C 4 dxy Ryd( 3d) 0.00110 2.12726 57 C 4 dxz Ryd( 3d) 0.00069 2.04499 58 C 4 dyz Ryd( 3d) 0.00092 2.12439 59 C 4 dx2y2 Ryd( 3d) 0.00078 2.16989 60 C 4 dz2 Ryd( 3d) 0.00176 2.20009 61 C 5 S Cor( 1S) 1.99904 -10.03411 62 C 5 S Val( 2S) 0.94886 -0.15227 63 C 5 S Ryd( 3S) 0.00063 1.21719 64 C 5 S Ryd( 4S) 0.00006 4.05216 65 C 5 px Val( 2p) 1.10857 -0.03760 66 C 5 px Ryd( 3p) 0.00330 0.97571 67 C 5 py Val( 2p) 1.15545 -0.04560 68 C 5 py Ryd( 3p) 0.00413 1.01730 69 C 5 pz Val( 2p) 1.03798 -0.09237 70 C 5 pz Ryd( 3p) 0.00104 0.68146 71 C 5 dxy Ryd( 3d) 0.00080 2.37372 72 C 5 dxz Ryd( 3d) 0.00055 1.95518 73 C 5 dyz Ryd( 3d) 0.00043 2.00853 74 C 5 dx2y2 Ryd( 3d) 0.00056 2.43053 75 C 5 dz2 Ryd( 3d) 0.00043 2.23653 76 C 6 S Cor( 1S) 1.99944 -10.12807 77 C 6 S Val( 2S) 1.09723 -0.27546 78 C 6 S Ryd( 3S) 0.00147 1.14874 79 C 6 S Ryd( 4S) 0.00003 4.18690 80 C 6 px Val( 2p) 1.05134 -0.09087 81 C 6 px Ryd( 3p) 0.00233 0.73860 82 C 6 py Val( 2p) 0.94875 -0.07536 83 C 6 py Ryd( 3p) 0.00312 0.55936 84 C 6 pz Val( 2p) 1.20454 -0.09570 85 C 6 pz Ryd( 3p) 0.00049 0.59150 86 C 6 dxy Ryd( 3d) 0.00158 2.12011 87 C 6 dxz Ryd( 3d) 0.00064 1.80636 88 C 6 dyz Ryd( 3d) 0.00164 2.11417 89 C 6 dx2y2 Ryd( 3d) 0.00150 2.08172 90 C 6 dz2 Ryd( 3d) 0.00130 2.13006 91 O 7 S Cor( 1S) 1.99975 -18.96257 92 O 7 S Val( 2S) 1.58963 -0.85248 93 O 7 S Ryd( 3S) 0.00078 2.10023 94 O 7 S Ryd( 4S) 0.00006 3.61578 95 O 7 px Val( 2p) 1.41293 -0.29168 96 O 7 px Ryd( 3p) 0.00121 1.31637 97 O 7 py Val( 2p) 1.67561 -0.30718 98 O 7 py Ryd( 3p) 0.00194 1.29477 99 O 7 pz Val( 2p) 1.83469 -0.29731 100 O 7 pz Ryd( 3p) 0.00232 1.07765 101 O 7 dxy Ryd( 3d) 0.00125 2.42554 102 O 7 dxz Ryd( 3d) 0.00066 2.03616 103 O 7 dyz Ryd( 3d) 0.00133 1.97661 104 O 7 dx2y2 Ryd( 3d) 0.00125 2.52989 105 O 7 dz2 Ryd( 3d) 0.00089 2.23795 106 C 8 S Cor( 1S) 1.99877 -10.10088 107 C 8 S Val( 2S) 0.82898 -0.12436 108 C 8 S Ryd( 3S) 0.00130 1.23674 109 C 8 S Ryd( 4S) 0.00012 3.87116 110 C 8 px Val( 2p) 0.76430 -0.00720 111 C 8 px Ryd( 3p) 0.00695 0.99988 112 C 8 py Val( 2p) 1.07637 -0.04023 113 C 8 py Ryd( 3p) 0.00599 0.93277 114 C 8 pz Val( 2p) 1.01092 -0.09631 115 C 8 pz Ryd( 3p) 0.00123 0.68324 116 C 8 dxy Ryd( 3d) 0.00145 2.49617 117 C 8 dxz Ryd( 3d) 0.00202 2.00915 118 C 8 dyz Ryd( 3d) 0.00056 2.05651 119 C 8 dx2y2 Ryd( 3d) 0.00162 2.39216 120 C 8 dz2 Ryd( 3d) 0.00057 2.27960 121 C 9 S Cor( 1S) 1.99902 -10.03694 122 C 9 S Val( 2S) 0.95492 -0.16034 123 C 9 S Ryd( 3S) 0.00064 1.22387 124 C 9 S Ryd( 4S) 0.00006 4.03557 125 C 9 px Val( 2p) 1.11359 -0.04265 126 C 9 px Ryd( 3p) 0.00372 0.91624 127 C 9 py Val( 2p) 1.15433 -0.05326 128 C 9 py Ryd( 3p) 0.00380 1.02694 129 C 9 pz Val( 2p) 1.07317 -0.09788 130 C 9 pz Ryd( 3p) 0.00109 0.67270 131 C 9 dxy Ryd( 3d) 0.00081 2.37068 132 C 9 dxz Ryd( 3d) 0.00051 1.95241 133 C 9 dyz Ryd( 3d) 0.00046 1.99430 134 C 9 dx2y2 Ryd( 3d) 0.00052 2.42567 135 C 9 dz2 Ryd( 3d) 0.00044 2.24039 136 C 10 S Cor( 1S) 1.99904 -10.03189 137 C 10 S Val( 2S) 0.95682 -0.15579 138 C 10 S Ryd( 3S) 0.00087 1.25498 139 C 10 S Ryd( 4S) 0.00005 4.01655 140 C 10 px Val( 2p) 1.08872 -0.02884 141 C 10 px Ryd( 3p) 0.00497 0.83260 142 C 10 py Val( 2p) 1.15724 -0.04908 143 C 10 py Ryd( 3p) 0.00457 1.03695 144 C 10 pz Val( 2p) 1.04303 -0.09069 145 C 10 pz Ryd( 3p) 0.00111 0.67150 146 C 10 dxy Ryd( 3d) 0.00082 2.38086 147 C 10 dxz Ryd( 3d) 0.00053 1.96775 148 C 10 dyz Ryd( 3d) 0.00045 1.96390 149 C 10 dx2y2 Ryd( 3d) 0.00053 2.39295 150 C 10 dz2 Ryd( 3d) 0.00042 2.25213 151 H 11 S Val( 1S) 0.75358 0.10400 152 H 11 S Ryd( 2S) 0.00125 0.58516 153 H 12 S Val( 1S) 0.76192 0.09724 154 H 12 S Ryd( 2S) 0.00091 0.64002 155 C 13 S Cor( 1S) 1.99934 -10.08217 156 C 13 S Val( 2S) 1.02241 -0.23572 157 C 13 S Ryd( 3S) 0.00157 1.40127 158 C 13 S Ryd( 4S) 0.00003 4.29809 159 C 13 px Val( 2p) 1.03136 -0.08076 160 C 13 px Ryd( 3p) 0.00294 0.79270 161 C 13 py Val( 2p) 0.99485 -0.06701 162 C 13 py Ryd( 3p) 0.00224 0.63236 163 C 13 pz Val( 2p) 1.23181 -0.09192 164 C 13 pz Ryd( 3p) 0.00312 0.83713 165 C 13 dxy Ryd( 3d) 0.00111 2.19485 166 C 13 dxz Ryd( 3d) 0.00071 2.00625 167 C 13 dyz Ryd( 3d) 0.00159 2.14254 168 C 13 dx2y2 Ryd( 3d) 0.00083 2.21144 169 C 13 dz2 Ryd( 3d) 0.00095 2.13208 170 C 14 S Cor( 1S) 1.99927 -10.11048 171 C 14 S Val( 2S) 1.02248 -0.23956 172 C 14 S Ryd( 3S) 0.00163 1.36722 173 C 14 S Ryd( 4S) 0.00005 4.29428 174 C 14 px Val( 2p) 1.01722 -0.06882 175 C 14 px Ryd( 3p) 0.00502 0.63298 176 C 14 py Val( 2p) 1.00465 -0.07342 177 C 14 py Ryd( 3p) 0.00448 0.80144 178 C 14 pz Val( 2p) 1.04680 -0.07301 179 C 14 pz Ryd( 3p) 0.00234 0.66756 180 C 14 dxy Ryd( 3d) 0.00169 2.15069 181 C 14 dxz Ryd( 3d) 0.00086 2.03265 182 C 14 dyz Ryd( 3d) 0.00142 2.10579 183 C 14 dx2y2 Ryd( 3d) 0.00101 2.10753 184 C 14 dz2 Ryd( 3d) 0.00198 2.17627 185 O 15 S Cor( 1S) 1.99981 -18.93925 186 O 15 S Val( 2S) 1.62383 -0.85134 187 O 15 S Ryd( 3S) 0.00121 1.58181 188 O 15 S Ryd( 4S) 0.00003 3.82127 189 O 15 px Val( 2p) 1.75333 -0.29064 190 O 15 px Ryd( 3p) 0.00216 1.13651 191 O 15 py Val( 2p) 1.40909 -0.26082 192 O 15 py Ryd( 3p) 0.00117 1.35504 193 O 15 pz Val( 2p) 1.77828 -0.27981 194 O 15 pz Ryd( 3p) 0.00232 1.16849 195 O 15 dxy Ryd( 3d) 0.00109 2.43630 196 O 15 dxz Ryd( 3d) 0.00153 2.10855 197 O 15 dyz Ryd( 3d) 0.00064 2.26839 198 O 15 dx2y2 Ryd( 3d) 0.00124 2.14705 199 O 15 dz2 Ryd( 3d) 0.00113 2.12096 200 C 16 S Cor( 1S) 1.99926 -10.11049 201 C 16 S Val( 2S) 1.02362 -0.24097 202 C 16 S Ryd( 3S) 0.00163 1.35372 203 C 16 S Ryd( 4S) 0.00005 4.29143 204 C 16 px Val( 2p) 0.97351 -0.06661 205 C 16 px Ryd( 3p) 0.00510 0.61253 206 C 16 py Val( 2p) 0.88199 -0.06270 207 C 16 py Ryd( 3p) 0.00289 0.66908 208 C 16 pz Val( 2p) 1.21657 -0.08820 209 C 16 pz Ryd( 3p) 0.00381 0.82039 210 C 16 dxy Ryd( 3d) 0.00176 2.15799 211 C 16 dxz Ryd( 3d) 0.00079 2.02005 212 C 16 dyz Ryd( 3d) 0.00174 2.11062 213 C 16 dx2y2 Ryd( 3d) 0.00147 2.15878 214 C 16 dz2 Ryd( 3d) 0.00119 2.12668 215 H 17 S Val( 1S) 0.75903 0.08471 216 H 17 S Ryd( 2S) 0.00126 0.68755 217 H 18 S Val( 1S) 0.78551 0.07443 218 H 18 S Ryd( 2S) 0.00416 0.66634 219 H 19 S Val( 1S) 0.79755 0.06816 220 H 19 S Ryd( 2S) 0.00315 0.66371 221 H 20 S Val( 1S) 0.76860 0.08798 222 H 20 S Ryd( 2S) 0.00105 0.61589 223 H 21 S Val( 1S) 0.79632 0.06991 224 H 21 S Ryd( 2S) 0.00309 0.66494 225 H 22 S Val( 1S) 0.76864 0.08846 226 H 22 S Ryd( 2S) 0.00106 0.61643 227 H 23 S Val( 1S) 0.78943 0.06829 228 H 23 S Ryd( 2S) 0.00414 0.68950 229 H 24 S Val( 1S) 0.75412 0.08377 230 H 24 S Ryd( 2S) 0.00157 0.66497 231 H 25 S Val( 1S) 0.76428 0.09417 232 H 25 S Ryd( 2S) 0.00109 0.61251 233 H 26 S Val( 1S) 0.76181 0.09114 234 H 26 S Ryd( 2S) 0.00089 0.63083 235 H 27 S Val( 1S) 0.77239 0.07881 236 H 27 S Ryd( 2S) 0.00054 0.59907 237 H 28 S Val( 1S) 0.79831 0.05493 238 H 28 S Ryd( 2S) 0.00196 0.65395 239 H 29 S Val( 1S) 0.79802 0.05531 240 H 29 S Ryd( 2S) 0.00194 0.65307 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23662 1.99905 4.22414 0.01344 6.23662 C 2 0.13920 1.99898 3.84319 0.01863 5.86080 N 3 -0.49651 1.99936 5.48198 0.01517 7.49651 C 4 -0.28157 1.99932 4.26778 0.01447 6.28157 C 5 -0.26182 1.99904 4.25085 0.01193 6.26182 C 6 -0.31540 1.99944 4.30186 0.01410 6.31540 O 7 -0.52428 1.99975 6.51285 0.01168 8.52428 C 8 0.29886 1.99877 3.68057 0.02181 5.70114 C 9 -0.30710 1.99902 4.29602 0.01207 6.30710 C 10 -0.25917 1.99904 4.24581 0.01432 6.25917 H 11 0.24517 0.00000 0.75358 0.00125 0.75483 H 12 0.23717 0.00000 0.76192 0.00091 0.76283 C 13 -0.29487 1.99934 4.28044 0.01509 6.29487 C 14 -0.11090 1.99927 4.09115 0.02048 6.11090 O 15 -0.57685 1.99981 6.56454 0.01250 8.57685 C 16 -0.11537 1.99926 4.09568 0.02043 6.11537 H 17 0.23972 0.00000 0.75903 0.00126 0.76028 H 18 0.21032 0.00000 0.78551 0.00416 0.78968 H 19 0.19930 0.00000 0.79755 0.00315 0.80070 H 20 0.23035 0.00000 0.76860 0.00105 0.76965 H 21 0.20058 0.00000 0.79632 0.00309 0.79942 H 22 0.23029 0.00000 0.76864 0.00106 0.76971 H 23 0.20642 0.00000 0.78943 0.00414 0.79358 H 24 0.24431 0.00000 0.75412 0.00157 0.75569 H 25 0.23463 0.00000 0.76428 0.00109 0.76537 H 26 0.23730 0.00000 0.76181 0.00089 0.76270 H 27 0.22706 0.00000 0.77239 0.00054 0.77294 H 28 0.19973 0.00000 0.79831 0.00196 0.80027 H 29 0.20005 0.00000 0.79802 0.00194 0.79995 ======================================================================= * Total * 0.00000 27.98944 75.76638 0.24418 104.00000 Natural Population -------------------------------------------------------- Core 27.98944 ( 99.9623% of 28) Valence 75.76638 ( 99.6926% of 76) Natural Minimal Basis 103.75582 ( 99.7652% of 104) Natural Rydberg Basis 0.24418 ( 0.2348% of 104) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.28)3p( 0.01) C 2 [core]2S( 0.83)2p( 3.01)3p( 0.01) N 3 [core]2S( 1.23)2p( 4.25)3p( 0.01) C 4 [core]2S( 1.03)2p( 3.24)3p( 0.01)3d( 0.01) C 5 [core]2S( 0.95)2p( 3.30)3p( 0.01) C 6 [core]2S( 1.10)2p( 3.20)3p( 0.01)3d( 0.01) O 7 [core]2S( 1.59)2p( 4.92)3p( 0.01)3d( 0.01) C 8 [core]2S( 0.83)2p( 2.85)3p( 0.01)3d( 0.01) C 9 [core]2S( 0.95)2p( 3.34)3p( 0.01) C 10 [core]2S( 0.96)2p( 3.29)3p( 0.01) H 11 1S( 0.75) H 12 1S( 0.76) C 13 [core]2S( 1.02)2p( 3.26)3p( 0.01)3d( 0.01) C 14 [core]2S( 1.02)2p( 3.07)3p( 0.01)3d( 0.01) O 15 [core]2S( 1.62)2p( 4.94)3p( 0.01)3d( 0.01) C 16 [core]2S( 1.02)2p( 3.07)3p( 0.01)3d( 0.01) H 17 1S( 0.76) H 18 1S( 0.79) H 19 1S( 0.80) H 20 1S( 0.77) H 21 1S( 0.80) H 22 1S( 0.77) H 23 1S( 0.79) H 24 1S( 0.75) H 25 1S( 0.76) H 26 1S( 0.76) H 27 1S( 0.77) H 28 1S( 0.80) H 29 1S( 0.80) 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) 1.90 100.35581 3.64419 14 32 0 6 3 3 0.45 2(2) 1.90 100.35581 3.64419 14 32 0 6 3 3 0.45 3(1) 1.80 100.15953 3.84047 14 30 0 8 3 3 0.45 4(2) 1.80 100.15953 3.84047 14 30 0 8 3 3 0.45 5(1) 1.70 101.48311 2.51689 14 32 0 6 1 3 0.38 6(2) 1.70 101.48311 2.51689 14 32 0 6 1 3 0.38 7(1) 1.60 102.05757 1.94243 14 33 0 5 0 3 0.44 8(2) 1.60 102.03631 1.96369 14 33 0 5 0 3 0.45 9(3) 1.60 101.48311 2.51689 14 32 0 6 1 3 0.38 10(4) 1.60 102.05757 1.94243 14 33 0 5 0 3 0.44 11(5) 1.60 102.03631 1.96369 14 33 0 5 0 3 0.45 12(6) 1.60 101.48311 2.51689 14 32 0 6 1 3 0.38 13(7) 1.60 102.05757 1.94243 14 33 0 5 0 3 0.44 14(8) 1.60 102.03631 1.96369 14 33 0 5 0 3 0.45 15(9) 1.60 101.48311 2.51689 14 32 0 6 1 3 0.38 16(1) 1.50 102.05757 1.94243 14 33 0 5 0 3 0.44 17(2) 1.50 102.03631 1.96369 14 33 0 5 0 3 0.45 18(3) 1.50 101.48311 2.51689 14 32 0 6 1 3 0.38 19(4) 1.50 102.05757 1.94243 14 33 0 5 0 3 0.44 20(5) 1.50 102.03631 1.96369 14 33 0 5 0 3 0.45 21(6) 1.50 101.48311 2.51689 14 32 0 6 1 3 0.38 22(7) 1.50 102.05757 1.94243 14 33 0 5 0 3 0.44 23(8) 1.50 102.03631 1.96369 14 33 0 5 0 3 0.45 24(9) 1.50 101.48311 2.51689 14 32 0 6 1 3 0.38 25(1) 1.60 102.05757 1.94243 14 33 0 5 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 8 -------------------------------------------------------- Core 27.98943 ( 99.962% of 28) Valence Lewis 74.06813 ( 97.458% of 76) ================== ============================ Total Lewis 102.05757 ( 98.132% of 104) ----------------------------------------------------- Valence non-Lewis 1.77111 ( 1.703% of 104) Rydberg non-Lewis 0.17132 ( 0.165% of 104) ================== ============================ Total non-Lewis 1.94243 ( 1.868% of 104) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97481) BD ( 1) C 1 - C 2 ( 49.36%) 0.7025* C 1 s( 35.09%)p 1.85( 64.87%)d 0.00( 0.04%) 0.0000 0.5924 -0.0042 0.0028 0.4813 0.0213 0.6190 -0.0035 -0.1826 0.0041 0.0146 -0.0049 -0.0075 -0.0046 -0.0098 ( 50.64%) 0.7116* C 2 s( 35.44%)p 1.82( 64.52%)d 0.00( 0.04%) -0.0002 0.5953 0.0030 0.0004 -0.4353 0.0144 -0.6557 -0.0060 0.1598 0.0083 0.0144 -0.0042 -0.0050 -0.0060 -0.0088 2. (1.65813) BD ( 2) C 1 - C 2 ( 50.02%) 0.7072* C 1 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0090 -0.0038 -0.0005 -0.0436 0.0047 0.3056 -0.0017 0.9509 -0.0062 0.0001 0.0021 0.0156 -0.0059 -0.0099 ( 49.98%) 0.7070* C 2 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0000 0.0049 -0.0076 0.0001 -0.0485 0.0068 0.2709 -0.0139 0.9610 -0.0093 -0.0032 -0.0162 -0.0074 0.0032 0.0031 3. (1.97380) BD ( 1) C 1 - C 9 ( 49.77%) 0.7055* C 1 s( 35.73%)p 1.80( 64.23%)d 0.00( 0.04%) -0.0000 0.5976 -0.0128 0.0000 -0.7982 -0.0190 0.0335 -0.0299 -0.0530 0.0071 -0.0041 0.0033 -0.0014 0.0155 -0.0108 ( 50.23%) 0.7087* C 9 s( 36.03%)p 1.77( 63.93%)d 0.00( 0.04%) -0.0002 0.6001 -0.0115 -0.0002 0.7965 0.0141 -0.0502 -0.0283 0.0360 0.0094 0.0016 0.0005 -0.0012 0.0153 -0.0112 4. (1.97957) BD ( 1) C 1 - H 25 ( 61.78%) 0.7860* C 1 s( 29.13%)p 2.43( 70.82%)d 0.00( 0.05%) 0.0003 -0.5396 -0.0132 0.0023 -0.3573 0.0126 0.7218 -0.0091 -0.2433 -0.0007 0.0141 -0.0045 0.0099 0.0105 0.0096 ( 38.22%) 0.6182* H 25 s(100.00%) -1.0000 -0.0015 5. (1.98287) BD ( 1) C 2 - N 3 ( 39.33%) 0.6272* C 2 s( 28.54%)p 2.50( 71.37%)d 0.00( 0.09%) -0.0001 0.5341 -0.0130 -0.0017 0.8406 0.0140 -0.0590 -0.0043 0.0562 0.0162 -0.0048 0.0034 -0.0004 0.0254 -0.0162 ( 60.67%) 0.7789* N 3 s( 32.84%)p 2.04( 67.11%)d 0.00( 0.05%) -0.0000 0.5730 -0.0042 -0.0005 -0.8142 -0.0051 0.0706 -0.0014 -0.0542 0.0140 -0.0060 0.0122 0.0016 0.0143 -0.0111 6. (1.97545) BD ( 1) C 2 - C 5 ( 50.55%) 0.7110* C 2 s( 35.92%)p 1.78( 64.04%)d 0.00( 0.04%) -0.0002 0.5993 0.0036 0.0009 -0.3170 0.0124 0.7019 0.0042 -0.2170 -0.0049 -0.0117 0.0046 -0.0070 -0.0093 -0.0080 ( 49.45%) 0.7032* C 5 s( 34.72%)p 1.88( 65.24%)d 0.00( 0.04%) -0.0000 0.5892 -0.0039 0.0028 0.3865 0.0198 -0.6764 0.0012 0.2127 0.0004 -0.0125 0.0042 -0.0089 -0.0082 -0.0094 7. (1.97631) BD ( 1) N 3 - C 4 ( 61.30%) 0.7829* N 3 s( 27.97%)p 2.57( 71.99%)d 0.00( 0.04%) -0.0002 0.5288 0.0005 0.0011 0.3516 0.0007 -0.6045 -0.0150 -0.4802 -0.0004 -0.0037 -0.0096 0.0174 -0.0002 0.0054 ( 38.70%) 0.6221* C 4 s( 23.14%)p 3.32( 76.73%)d 0.01( 0.13%) 0.0003 0.4806 -0.0190 0.0011 -0.3831 -0.0182 0.6115 0.0046 0.4957 0.0226 -0.0175 -0.0158 0.0260 -0.0087 0.0001 8. (1.98264) BD ( 1) N 3 - C 13 ( 61.12%) 0.7818* N 3 s( 29.32%)p 2.41( 70.63%)d 0.00( 0.05%) -0.0000 0.5415 0.0013 0.0008 0.4418 -0.0001 0.7145 0.0046 0.0198 0.0151 0.0115 -0.0076 -0.0071 -0.0078 -0.0134 ( 38.88%) 0.6235* C 13 s( 23.38%)p 3.27( 76.49%)d 0.01( 0.13%) 0.0002 0.4831 -0.0205 0.0012 -0.4803 -0.0181 -0.7300 -0.0212 -0.0154 0.0164 0.0272 -0.0001 0.0006 -0.0134 -0.0192 9. (1.98942) BD ( 1) C 4 - C 16 ( 50.99%) 0.7141* C 4 s( 27.46%)p 2.64( 72.49%)d 0.00( 0.05%) 0.0001 0.5239 -0.0101 0.0011 0.8009 0.0017 -0.1217 -0.0148 0.2617 -0.0017 -0.0026 0.0129 -0.0020 0.0160 -0.0082 ( 49.01%) 0.7001* C 16 s( 29.00%)p 2.45( 70.94%)d 0.00( 0.05%) 0.0003 0.5385 -0.0028 0.0021 -0.7871 -0.0070 0.1537 -0.0184 -0.2562 -0.0164 -0.0091 0.0103 -0.0014 0.0168 -0.0073 10. (1.97837) BD ( 1) C 4 - H 17 ( 62.00%) 0.7874* C 4 s( 24.98%)p 3.00( 74.95%)d 0.00( 0.07%) 0.0001 -0.4998 -0.0040 0.0009 0.4588 -0.0074 0.7311 -0.0102 -0.0644 0.0147 -0.0198 0.0019 0.0044 0.0102 0.0130 ( 38.00%) 0.6164* H 17 s(100.00%) -1.0000 -0.0016 11. (1.98609) BD ( 1) C 4 - H 18 ( 61.47%) 0.7840* C 4 s( 24.47%)p 3.08( 75.46%)d 0.00( 0.07%) 0.0001 -0.4945 -0.0147 0.0008 0.0125 0.0093 -0.2727 0.0181 0.8244 -0.0011 -0.0017 0.0003 0.0131 0.0019 -0.0228 ( 38.53%) 0.6207* H 18 s(100.00%) -1.0000 -0.0098 12. (1.97481) BD ( 1) C 5 - C 10 ( 50.18%) 0.7084* C 5 s( 35.81%)p 1.79( 64.16%)d 0.00( 0.04%) -0.0001 0.5983 -0.0112 -0.0000 -0.7978 -0.0132 0.0580 0.0305 -0.0221 -0.0088 0.0006 0.0001 -0.0010 0.0160 -0.0110 ( 49.82%) 0.7059* C 10 s( 35.93%)p 1.78( 64.03%)d 0.00( 0.04%) -0.0001 0.5993 -0.0114 0.0000 0.7975 0.0177 -0.0361 0.0302 0.0415 -0.0087 -0.0052 0.0026 -0.0014 0.0151 -0.0109 13. (1.71614) BD ( 2) C 5 - C 10 ( 50.20%) 0.7085* C 5 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0001 -0.0082 0.0006 -0.0000 -0.0119 -0.0016 0.2870 -0.0031 0.9576 -0.0062 -0.0049 -0.0175 -0.0065 0.0029 0.0035 ( 49.80%) 0.7057* C 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0021 0.0005 0.0001 -0.0359 0.0001 0.2756 -0.0017 0.9603 -0.0093 0.0055 0.0160 -0.0102 0.0028 0.0061 14. (1.97938) BD ( 1) C 5 - H 12 ( 61.90%) 0.7868* C 5 s( 29.42%)p 2.40( 70.53%)d 0.00( 0.05%) -0.0003 0.5423 0.0117 -0.0022 0.4611 -0.0157 0.6750 -0.0036 -0.1920 -0.0013 0.0170 -0.0044 -0.0075 -0.0065 -0.0107 ( 38.10%) 0.6173* H 12 s(100.00%) 1.0000 0.0013 15. (1.99328) BD ( 1) C 6 - O 7 ( 32.12%) 0.5668* C 6 s( 21.16%)p 3.71( 78.58%)d 0.01( 0.26%) 0.0002 0.4587 -0.0335 -0.0019 0.5617 0.0036 0.6618 0.0515 -0.1715 -0.0146 0.0415 -0.0107 -0.0137 -0.0080 -0.0235 ( 67.88%) 0.8239* O 7 s( 28.38%)p 2.52( 71.56%)d 0.00( 0.07%) -0.0001 0.5327 -0.0067 0.0000 -0.4987 -0.0198 -0.6605 0.0080 0.1736 -0.0028 0.0105 -0.0027 -0.0113 -0.0156 -0.0127 16. (1.99091) BD ( 1) C 6 - H 27 ( 61.45%) 0.7839* C 6 s( 26.06%)p 2.83( 73.87%)d 0.00( 0.07%) -0.0001 0.5105 -0.0058 -0.0003 -0.7989 0.0153 0.2958 -0.0021 -0.1124 0.0011 -0.0165 0.0060 -0.0013 0.0171 -0.0111 ( 38.55%) 0.6209* H 27 s(100.00%) 1.0000 0.0009 17. (1.99599) BD ( 1) C 6 - H 28 ( 60.64%) 0.7787* C 6 s( 26.42%)p 2.78( 73.50%)d 0.00( 0.07%) -0.0001 -0.5139 -0.0112 -0.0006 -0.1680 0.0192 0.6388 0.0008 0.5463 0.0004 0.0084 0.0041 -0.0223 0.0120 -0.0028 ( 39.36%) 0.6273* H 28 s(100.00%) -1.0000 -0.0050 18. (1.99601) BD ( 1) C 6 - H 29 ( 60.66%) 0.7788* C 6 s( 26.43%)p 2.78( 73.50%)d 0.00( 0.07%) -0.0001 -0.5140 -0.0112 -0.0006 -0.1219 0.0190 0.2479 0.0007 -0.8114 0.0004 0.0042 -0.0057 0.0130 0.0012 -0.0227 ( 39.34%) 0.6272* H 29 s(100.00%) -1.0000 -0.0049 19. (1.99144) BD ( 1) O 7 - C 8 ( 67.35%) 0.8207* O 7 s( 32.86%)p 2.04( 67.07%)d 0.00( 0.07%) -0.0000 0.5733 -0.0011 -0.0001 0.8061 0.0049 -0.1304 0.0043 0.0619 -0.0011 -0.0161 0.0058 -0.0039 0.0135 -0.0140 ( 32.65%) 0.5714* C 8 s( 24.96%)p 3.00( 74.83%)d 0.01( 0.21%) -0.0002 0.4991 -0.0223 -0.0055 -0.8591 -0.0320 0.0776 0.0289 -0.0476 -0.0093 -0.0091 0.0049 -0.0004 0.0387 -0.0222 20. (1.98029) BD ( 1) C 8 - C 9 ( 49.94%) 0.7067* C 8 s( 38.02%)p 1.63( 61.94%)d 0.00( 0.04%) -0.0001 0.6166 0.0096 0.0014 0.2828 -0.0066 -0.7056 -0.0033 0.2038 0.0006 -0.0111 0.0031 -0.0072 -0.0112 -0.0066 ( 50.06%) 0.7075* C 9 s( 34.21%)p 1.92( 65.75%)d 0.00( 0.04%) -0.0001 0.5848 -0.0035 0.0029 -0.3879 -0.0249 0.6795 -0.0019 -0.2114 -0.0000 -0.0132 0.0041 -0.0086 -0.0085 -0.0101 21. (1.66038) BD ( 2) C 8 - C 9 ( 47.53%) 0.6895* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 0.0003 -0.0004 0.0001 -0.0291 0.0005 0.2669 -0.0038 0.9630 -0.0122 0.0046 0.0154 -0.0106 0.0030 0.0066 ( 52.47%) 0.7243* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 0.0023 -0.0006 -0.0001 -0.0274 0.0002 0.2808 -0.0029 0.9591 -0.0084 -0.0004 0.0008 0.0169 -0.0053 -0.0089 22. (1.97496) BD ( 1) C 8 - C 10 ( 50.41%) 0.7100* C 8 s( 36.83%)p 1.71( 63.14%)d 0.00( 0.04%) -0.0003 0.6069 0.0018 0.0013 0.4219 -0.0331 0.6512 0.0092 -0.1679 -0.0034 0.0143 -0.0037 -0.0055 -0.0078 -0.0071 ( 49.59%) 0.7042* C 10 s( 34.32%)p 1.91( 65.63%)d 0.00( 0.04%) 0.0001 0.5858 -0.0072 0.0022 -0.4769 -0.0305 -0.6330 0.0031 0.1651 -0.0019 0.0154 -0.0038 -0.0068 -0.0057 -0.0107 23. (1.97880) BD ( 1) C 9 - H 26 ( 61.90%) 0.7867* C 9 s( 29.72%)p 2.36( 70.23%)d 0.00( 0.05%) 0.0003 -0.5450 -0.0115 0.0024 0.4615 -0.0149 0.6750 -0.0028 -0.1831 0.0006 -0.0167 0.0045 0.0074 0.0059 0.0105 ( 38.10%) 0.6173* H 26 s(100.00%) -1.0000 -0.0012 24. (1.97919) BD ( 1) C 10 - H 11 ( 62.30%) 0.7893* C 10 s( 29.72%)p 2.36( 70.23%)d 0.00( 0.05%) -0.0003 0.5450 0.0140 -0.0021 -0.3652 0.0091 0.7215 -0.0101 -0.2195 0.0034 -0.0146 0.0044 -0.0088 -0.0091 -0.0098 ( 37.70%) 0.6140* H 11 s(100.00%) 1.0000 0.0019 25. (1.98851) BD ( 1) C 13 - C 14 ( 51.26%) 0.7160* C 13 s( 27.44%)p 2.64( 72.52%)d 0.00( 0.05%) 0.0001 0.5237 -0.0113 0.0010 0.7961 0.0005 -0.1827 0.0137 0.2404 0.0068 -0.0105 0.0094 -0.0019 0.0147 -0.0079 ( 48.74%) 0.6982* C 14 s( 28.93%)p 2.45( 71.01%)d 0.00( 0.05%) 0.0003 0.5379 -0.0034 0.0022 -0.7864 -0.0041 0.1511 0.0253 -0.2611 0.0005 -0.0043 0.0123 -0.0035 0.0166 -0.0086 26. (1.98571) BD ( 1) C 13 - H 23 ( 61.33%) 0.7831* C 13 s( 24.59%)p 3.06( 75.34%)d 0.00( 0.07%) -0.0001 0.4956 0.0149 -0.0007 -0.0060 -0.0002 0.3478 0.0121 -0.7951 0.0119 -0.0009 -0.0017 -0.0171 -0.0039 0.0197 ( 38.67%) 0.6219* H 23 s(100.00%) 0.9999 0.0100 27. (1.97800) BD ( 1) C 13 - H 24 ( 62.28%) 0.7892* C 13 s( 24.65%)p 3.05( 75.28%)d 0.00( 0.07%) -0.0001 0.4965 0.0059 -0.0010 -0.3663 0.0111 0.5567 -0.0013 0.5554 -0.0120 -0.0122 -0.0118 0.0190 -0.0044 0.0043 ( 37.72%) 0.6141* H 24 s(100.00%) 1.0000 0.0026 28. (1.99031) BD ( 1) C 14 - O 15 ( 32.88%) 0.5735* C 14 s( 20.51%)p 3.86( 79.24%)d 0.01( 0.25%) -0.0001 -0.4519 0.0292 0.0018 -0.3593 -0.0512 0.6265 0.0077 0.5171 0.0270 0.0234 0.0203 -0.0366 0.0145 -0.0004 ( 67.12%) 0.8192* O 15 s( 27.61%)p 2.62( 72.31%)d 0.00( 0.08%) 0.0001 -0.5254 0.0065 0.0010 0.3475 -0.0107 -0.5905 -0.0154 -0.5033 -0.0016 0.0119 0.0213 -0.0138 -0.0050 -0.0008 29. (1.98789) BD ( 1) C 14 - H 21 ( 60.87%) 0.7802* C 14 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0001 0.5022 0.0181 -0.0003 0.0173 0.0189 -0.2973 0.0175 0.8108 -0.0029 0.0022 -0.0002 -0.0156 -0.0021 0.0227 ( 39.13%) 0.6255* H 21 s(100.00%) 1.0000 0.0076 30. (1.98200) BD ( 1) C 14 - H 22 ( 61.64%) 0.7851* C 14 s( 25.30%)p 2.95( 74.63%)d 0.00( 0.08%) -0.0002 0.5030 -0.0007 -0.0009 0.4991 0.0044 0.7016 -0.0275 -0.0642 0.0050 0.0223 -0.0014 -0.0051 -0.0080 -0.0128 ( 38.36%) 0.6194* H 22 s(100.00%) 1.0000 0.0022 31. (1.99018) BD ( 1) O 15 - C 16 ( 67.11%) 0.8192* O 15 s( 27.56%)p 2.63( 72.36%)d 0.00( 0.08%) 0.0001 -0.5249 0.0066 0.0010 0.4368 -0.0087 0.7297 0.0138 -0.0071 0.0094 -0.0229 0.0097 0.0050 -0.0018 0.0128 ( 32.89%) 0.5735* C 16 s( 20.48%)p 3.87( 79.27%)d 0.01( 0.25%) -0.0001 -0.4516 0.0295 0.0017 -0.4549 -0.0525 -0.7631 -0.0173 -0.0063 0.0175 -0.0370 0.0005 -0.0005 0.0215 0.0258 32. (1.98775) BD ( 1) C 16 - H 19 ( 60.81%) 0.7798* C 16 s( 25.20%)p 2.96( 74.72%)d 0.00( 0.08%) -0.0001 0.5017 0.0179 -0.0004 0.0201 0.0170 -0.3153 -0.0131 0.8042 -0.0145 -0.0017 -0.0016 -0.0162 -0.0029 0.0222 ( 39.19%) 0.6260* H 19 s(100.00%) 1.0000 0.0077 33. (1.98173) BD ( 1) C 16 - H 20 ( 61.63%) 0.7851* C 16 s( 25.30%)p 2.95( 74.62%)d 0.00( 0.08%) -0.0002 0.5030 -0.0009 -0.0008 0.4120 0.0073 -0.5385 0.0165 -0.5345 0.0214 -0.0147 -0.0134 0.0182 -0.0032 0.0043 ( 38.37%) 0.6194* H 20 s(100.00%) 1.0000 0.0021 34. (1.99905) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 35. (1.99898) CR ( 1) C 2 s(100.00%) 1.0000 0.0003 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 36. (1.99936) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0004 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 37. (1.99931) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0002 -0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 38. (1.99904) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 0.0002 0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 39. (1.99943) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 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 40. (1.99975) CR ( 1) O 7 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 41. (1.99877) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 42. (1.99902) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 43. (1.99904) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 44. (1.99934) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -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 45. (1.99927) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0003 -0.0000 0.0001 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 46. (1.99981) CR ( 1) O 15 s(100.00%) 1.0000 0.0001 -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 47. (1.99926) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 48. (1.82878) LP ( 1) N 3 s( 9.82%)p 9.18( 90.14%)d 0.00( 0.04%) 0.0003 0.3134 0.0002 -0.0011 0.1325 -0.0060 -0.3437 0.0068 0.8749 -0.0108 0.0010 -0.0062 0.0109 0.0013 -0.0147 49. (1.96340) LP ( 1) O 7 s( 38.73%)p 1.58( 61.21%)d 0.00( 0.06%) -0.0002 0.6223 0.0038 -0.0002 -0.3157 0.0037 0.6863 -0.0032 -0.2035 0.0010 0.0163 -0.0046 0.0080 0.0140 0.0058 50. (1.84856) LP ( 2) O 7 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0014 0.0000 -0.0000 0.0286 -0.0001 -0.2731 0.0006 -0.9611 0.0023 -0.0046 -0.0134 0.0224 -0.0066 -0.0128 51. (1.96715) LP ( 1) O 15 s( 44.82%)p 1.23( 55.12%)d 0.00( 0.06%) -0.0001 0.6694 0.0058 0.0010 0.6135 -0.0027 0.1099 -0.0004 -0.4035 0.0016 -0.0038 0.0165 0.0058 -0.0168 0.0001 52. (1.91912) LP ( 2) O 15 s( 0.01%)p 1.00( 99.91%)d 0.00( 0.08%) 0.0000 -0.0024 0.0070 0.0004 -0.5576 0.0050 0.3246 -0.0019 -0.7634 0.0043 -0.0057 0.0103 0.0078 0.0147 -0.0200 53. (0.00471) RY*( 1) C 1 s( 0.56%)p99.99( 93.46%)d10.76( 5.99%) 0.0000 -0.0104 0.0696 0.0247 0.0131 0.4478 -0.0228 -0.8204 0.0064 0.2453 0.1882 -0.0615 0.0553 0.1320 0.0133 54. (0.00305) RY*( 2) C 1 s( 0.13%)p99.99( 98.39%)d11.75( 1.48%) 0.0000 0.0125 0.0294 -0.0155 -0.0280 0.8793 -0.0142 0.4368 -0.0012 -0.1377 -0.0775 0.0225 0.0296 0.0858 -0.0069 55. (0.00072) RY*( 3) C 1 s( 1.38%)p 2.95( 4.07%)d68.65( 94.56%) -0.0000 0.0005 0.1150 0.0236 -0.0031 -0.0079 0.0037 -0.0444 0.0087 -0.1963 -0.2200 -0.8336 -0.3999 0.1279 0.1610 56. (0.00055) RY*( 4) C 1 s( 3.53%)p24.37( 86.05%)d 2.95( 10.41%) -0.0000 0.0029 0.1827 0.0438 -0.0006 0.0004 0.0003 -0.2596 -0.0046 -0.8906 0.1234 0.2615 -0.0923 -0.0861 0.0679 57. (0.00043) RY*( 5) C 1 s( 93.41%)p 0.05( 4.83%)d 0.02( 1.76%) -0.0000 0.0022 0.9636 0.0751 -0.0154 -0.0430 0.0147 0.1030 -0.0018 0.1882 0.0244 0.0379 0.0276 -0.1037 -0.0634 58. (0.00009) RY*( 6) C 1 s( 3.51%)p 0.44( 1.54%)d27.03( 94.95%) 59. (0.00004) RY*( 7) C 1 s( 57.20%)p 0.01( 0.84%)d 0.73( 41.95%) 60. (0.00004) RY*( 8) C 1 s( 1.28%)p 3.98( 5.09%)d73.27( 93.63%) 61. (0.00002) RY*( 9) C 1 s( 26.35%)p 0.18( 4.86%)d 2.61( 68.80%) 62. (0.00001) RY*(10) C 1 s( 12.69%)p 0.08( 1.00%)d 6.80( 86.30%) 63. (0.00588) RY*( 1) C 2 s( 0.10%)p99.99( 94.31%)d53.53( 5.59%) -0.0000 -0.0049 0.0259 0.0187 -0.0004 0.1013 -0.0009 -0.9654 -0.0167 -0.0257 -0.2058 -0.1003 -0.0054 -0.0572 0.0116 64. (0.00470) RY*( 2) C 2 s( 0.59%)p99.99( 88.21%)d19.13( 11.20%) -0.0000 -0.0184 0.0742 0.0040 0.0095 0.9285 0.0001 0.1074 -0.0069 -0.0909 0.1348 -0.1850 -0.0277 -0.2411 0.0273 65. (0.00279) RY*( 3) C 2 s( 7.88%)p 8.82( 69.54%)d 2.87( 22.58%) -0.0000 -0.0113 0.2805 -0.0003 -0.0050 0.1266 0.0086 -0.0350 0.0132 0.8233 -0.0296 0.4529 -0.0866 -0.1010 0.0456 66. (0.00121) RY*( 4) C 2 s( 17.26%)p 1.66( 28.62%)d 3.14( 54.13%) -0.0000 0.0064 0.3998 -0.1126 0.0128 0.0287 -0.0136 0.0357 0.0127 -0.5325 -0.2995 0.6384 -0.0383 -0.1986 0.0563 67. (0.00065) RY*( 5) C 2 s( 1.16%)p 0.41( 0.48%)d84.83( 98.36%) -0.0000 -0.0002 0.1063 0.0173 0.0016 -0.0434 0.0041 0.0006 0.0094 0.0529 0.0189 -0.0073 0.8340 -0.2851 -0.4543 68. (0.00064) RY*( 6) C 2 s( 70.51%)p 0.05( 3.67%)d 0.37( 25.82%) -0.0000 0.0076 0.8381 0.0517 0.0147 -0.1864 0.0019 0.0415 -0.0002 0.0016 0.0688 -0.4888 -0.1190 -0.0121 0.0160 69. (0.00016) RY*( 7) C 2 s( 0.70%)p10.99( 7.69%)d99.99( 91.61%) -0.0000 0.0035 0.0835 -0.0032 0.0067 -0.0660 0.0154 -0.2261 -0.0000 -0.1455 0.9152 0.2771 0.0033 0.0278 0.0309 70. (0.00009) RY*( 8) C 2 s( 3.46%)p 2.05( 7.09%)d25.84( 89.45%) 71. (0.00008) RY*( 9) C 2 s( 75.80%)p 0.00( 0.23%)d 0.32( 23.97%) 72. (0.00002) RY*(10) C 2 s( 22.62%)p 0.01( 0.27%)d 3.41( 77.10%) 73. (0.00705) RY*( 1) N 3 s( 9.03%)p 9.88( 89.18%)d 0.20( 1.80%) 0.0000 0.0138 0.3001 0.0015 -0.0054 -0.2065 0.0077 0.4801 -0.0134 -0.7864 -0.0282 0.0131 -0.0551 -0.0481 0.1080 74. (0.00192) RY*( 2) N 3 s( 9.19%)p 8.89( 81.68%)d 0.99( 9.13%) -0.0000 -0.0053 0.3029 -0.0108 -0.0047 -0.7633 0.0024 -0.4835 0.0013 0.0197 0.2155 -0.0489 0.0115 -0.2035 -0.0303 75. (0.00112) RY*( 3) N 3 s( 0.43%)p99.99( 78.61%)d49.18( 20.96%) -0.0000 -0.0064 0.0583 -0.0287 0.0033 -0.3568 -0.0062 0.6344 -0.0042 0.5063 -0.1675 0.0763 0.3551 -0.2156 0.0558 76. (0.00048) RY*( 4) N 3 s( 4.24%)p 0.59( 2.49%)d21.99( 93.27%) 0.0000 0.0021 0.2056 -0.0128 0.0087 0.1488 -0.0064 0.0295 0.0004 0.0416 0.5298 0.7974 0.1136 0.0564 0.0106 77. (0.00041) RY*( 5) N 3 s( 45.82%)p 0.17( 7.74%)d 1.01( 46.43%) -0.0000 -0.0035 0.6769 -0.0064 0.0012 0.1064 -0.0017 0.0738 0.0024 0.2463 0.0795 -0.3011 -0.0372 0.5978 0.0928 78. (0.00030) RY*( 6) N 3 s( 27.29%)p 0.33( 8.87%)d 2.34( 63.84%) 0.0000 -0.0001 0.5223 -0.0115 -0.0003 0.2674 -0.0057 -0.1107 -0.0001 0.0701 -0.4666 0.1902 -0.1943 -0.4495 -0.3803 79. (0.00019) RY*( 7) N 3 s( 5.15%)p 2.75( 14.16%)d15.67( 80.69%) 0.0000 0.0056 0.1966 0.1131 -0.0216 0.3672 0.0063 -0.0766 0.0077 -0.0174 0.3213 -0.3439 0.3432 -0.5314 0.4304 80. (0.00007) RY*( 8) N 3 s( 0.29%)p46.18( 13.34%)d99.99( 86.37%) 81. (0.00003) RY*( 9) N 3 s( 98.57%)p 0.00( 0.36%)d 0.01( 1.07%) 82. (0.00003) RY*(10) N 3 s( 0.05%)p72.48( 3.69%)d99.99( 96.25%) 83. (0.00387) RY*( 1) C 4 s( 4.75%)p18.27( 86.75%)d 1.79( 8.50%) 0.0000 -0.0107 0.2174 0.0092 -0.0112 -0.5085 -0.0270 -0.7012 0.0174 0.3406 -0.0810 -0.0359 -0.0674 0.1294 0.2363 84. (0.00213) RY*( 2) C 4 s( 23.77%)p 1.76( 41.95%)d 1.44( 34.28%) -0.0000 0.0050 0.4875 -0.0007 0.0004 0.6188 0.0103 -0.1897 0.0233 -0.0017 0.2806 -0.0888 0.1727 -0.0368 0.4743 85. (0.00140) RY*( 3) C 4 s( 0.21%)p99.99( 90.56%)d43.68( 9.23%) -0.0000 -0.0015 0.0362 -0.0283 -0.0087 0.0111 0.0163 -0.4513 0.0073 -0.8375 -0.1210 -0.1767 0.0405 0.0250 -0.2102 86. (0.00072) RY*( 4) C 4 s( 2.62%)p12.85( 33.64%)d24.35( 63.74%) -0.0000 0.0005 0.0799 0.1407 -0.0098 0.3758 0.0118 -0.3664 -0.0019 0.2462 -0.1143 0.4137 -0.1751 -0.3655 -0.5376 87. (0.00060) RY*( 5) C 4 s( 32.97%)p 0.97( 31.93%)d 1.06( 35.10%) -0.0000 0.0026 0.5741 -0.0079 0.0084 -0.4276 0.0172 0.2627 0.0194 -0.2583 0.2509 0.3874 -0.1164 -0.3527 0.0096 88. (0.00025) RY*( 6) C 4 s( 37.79%)p 0.20( 7.41%)d 1.45( 54.80%) -0.0000 0.0052 0.5947 0.1557 0.0052 0.0167 -0.0075 0.2387 -0.0066 0.1295 -0.5021 -0.3334 0.1178 0.2555 -0.3248 89. (0.00018) RY*( 7) C 4 s( 3.31%)p 0.44( 1.47%)d28.74( 95.22%) 0.0000 -0.0011 0.0675 0.1690 -0.0024 -0.0569 0.0209 -0.0583 -0.0032 0.0873 0.7441 -0.1764 0.0144 0.3865 -0.4667 90. (0.00012) RY*( 8) C 4 s( 0.84%)p 5.71( 4.77%)d99.99( 94.39%) -0.0000 0.0063 0.0756 -0.0510 -0.0265 0.1650 0.0165 0.0458 0.0189 -0.1306 -0.1055 0.4200 -0.5798 0.6361 0.1250 91. (0.00002) RY*( 9) C 4 s( 1.30%)p 0.31( 0.41%)d75.53( 98.29%) 92. (0.00000) RY*(10) C 4 s( 92.40%)p 0.02( 1.48%)d 0.07( 6.12%) 93. (0.00398) RY*( 1) C 5 s( 0.21%)p99.99( 92.82%)d32.70( 6.96%) 0.0000 -0.0129 0.0397 0.0197 0.0211 0.3607 0.0150 0.8560 -0.0030 -0.2545 -0.2480 0.0517 0.0401 0.0567 0.0255 94. (0.00246) RY*( 2) C 5 s( 0.06%)p99.99( 97.61%)d38.38( 2.33%) 0.0000 -0.0115 0.0143 0.0164 0.0168 -0.9105 -0.0227 0.3577 0.0056 -0.1353 0.0094 -0.0153 -0.0472 -0.1439 -0.0025 95. (0.00076) RY*( 3) C 5 s( 5.60%)p 6.45( 36.14%)d10.40( 58.25%) -0.0000 0.0012 0.2322 0.0458 -0.0040 0.0041 -0.0037 0.1614 -0.0051 0.5791 -0.1453 -0.6743 0.2366 -0.1537 -0.1649 96. (0.00068) RY*( 4) C 5 s( 1.09%)p49.46( 53.75%)d41.56( 45.17%) -0.0000 0.0001 0.0972 0.0378 -0.0025 0.0011 0.0038 0.2295 0.0093 0.6962 0.1536 0.4499 -0.4071 0.0138 0.2443 97. (0.00031) RY*( 5) C 5 s( 90.87%)p 0.06( 5.43%)d 0.04( 3.71%) -0.0000 0.0021 0.9489 0.0907 -0.0154 0.0274 -0.0099 -0.0883 0.0038 -0.2130 0.1117 0.1261 -0.0142 -0.0894 -0.0227 98. (0.00009) RY*( 6) C 5 s( 7.50%)p 0.25( 1.90%)d12.08( 90.60%) 99. (0.00004) RY*( 7) C 5 s( 55.16%)p 0.00( 0.25%)d 0.81( 44.59%) 100. (0.00004) RY*( 8) C 5 s( 8.91%)p 0.64( 5.71%)d 9.58( 85.38%) 101. (0.00002) RY*( 9) C 5 s( 24.14%)p 0.19( 4.63%)d 2.95( 71.23%) 102. (0.00001) RY*(10) C 5 s( 6.51%)p 0.29( 1.87%)d14.08( 91.62%) 103. (0.00235) RY*( 1) C 6 s( 20.34%)p 2.46( 50.11%)d 1.45( 29.55%) -0.0000 0.0060 0.4472 -0.0582 0.0016 -0.5784 0.0505 -0.3936 -0.0143 0.0941 -0.1047 0.0104 -0.1129 -0.5133 0.0902 104. (0.00163) RY*( 2) C 6 s( 0.75%)p99.99( 95.08%)d 5.59( 4.17%) 0.0000 -0.0251 -0.0277 0.0779 -0.0413 -0.4639 -0.0209 0.8194 0.0050 -0.2489 0.0633 -0.0158 -0.0327 -0.1902 0.0149 105. (0.00155) RY*( 3) C 6 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) -0.0000 -0.0004 0.0009 0.0012 -0.0001 -0.0069 -0.0060 0.0114 -0.0201 -0.0094 -0.1214 -0.5239 -0.7242 0.2348 0.3611 106. (0.00039) RY*( 4) C 6 s( 9.28%)p 2.56( 23.74%)d 7.21( 66.98%) -0.0000 0.0004 0.2963 0.0710 0.0124 -0.4796 0.0195 -0.0824 -0.0052 -0.0014 0.0800 0.0008 0.2205 0.7827 -0.0462 107. (0.00027) RY*( 5) C 6 s( 0.01%)p 1.00( 95.66%)d 0.05( 4.33%) -0.0000 0.0000 0.0080 0.0017 0.0002 -0.0315 -0.0012 0.2689 -0.0045 0.9398 0.0569 0.1627 -0.0936 0.0316 0.0619 108. (0.00003) RY*( 6) C 6 s( 13.87%)p 0.26( 3.65%)d 5.95( 82.48%) 109. (0.00000) RY*( 7) C 6 s( 1.07%)p 3.91( 4.18%)d88.65( 94.75%) 110. (0.00000) RY*( 8) C 6 s( 57.71%)p 0.46( 26.36%)d 0.28( 15.93%) 111. (0.00000) RY*( 9) C 6 s( 96.50%)p 0.01( 1.09%)d 0.02( 2.41%) 112. (0.00000) RY*(10) C 6 s( 0.40%)p 1.51( 0.60%)d99.99( 98.99%) 113. (0.00273) RY*( 1) O 7 s( 19.89%)p 3.56( 70.83%)d 0.47( 9.28%) 0.0000 0.0102 0.4456 -0.0166 -0.0060 0.3231 -0.0100 -0.7386 0.0026 0.2415 -0.2029 0.0507 -0.0367 -0.2067 0.0704 114. (0.00239) RY*( 2) O 7 s( 0.01%)p 1.00( 97.33%)d 0.03( 2.66%) 0.0000 0.0002 0.0086 0.0004 -0.0003 0.0363 0.0005 -0.2857 0.0025 -0.9436 -0.0254 -0.0562 0.1266 -0.0419 -0.0708 115. (0.00058) RY*( 3) O 7 s( 9.43%)p 8.01( 75.50%)d 1.60( 15.07%) -0.0000 0.0036 0.3053 0.0320 0.0008 0.7123 -0.0054 0.4838 0.0016 -0.1159 0.2203 -0.0810 -0.0406 -0.2953 0.0823 116. (0.00026) RY*( 4) O 7 s( 0.00%)p 0.00( 0.00%)d 1.00( 99.99%) -0.0000 -0.0000 0.0069 0.0012 0.0001 -0.0004 -0.0008 0.0048 -0.0030 -0.0010 0.2451 0.8917 0.3337 -0.1291 -0.1291 117. (0.00016) RY*( 5) O 7 s( 66.59%)p 0.29( 19.13%)d 0.21( 14.28%) -0.0000 -0.0030 0.7731 0.2613 -0.0072 -0.3341 -0.0013 0.2682 0.0000 -0.0877 -0.2317 0.0731 0.0382 0.2803 -0.0612 118. (0.00008) RY*( 6) O 7 s( 38.86%)p 0.50( 19.25%)d 1.08( 41.89%) 119. (0.00004) RY*( 7) O 7 s( 56.57%)p 0.13( 7.16%)d 0.64( 36.27%) 120. (0.00001) RY*( 8) O 7 s( 1.50%)p 1.42( 2.14%)d64.06( 96.36%) 121. (0.00001) RY*( 9) O 7 s( 5.07%)p 1.37( 6.96%)d17.34( 87.97%) 122. (0.00001) RY*(10) O 7 s( 2.10%)p 0.93( 1.95%)d45.68( 95.95%) 123. (0.00710) RY*( 1) C 8 s( 1.11%)p87.48( 97.05%)d 1.66( 1.84%) 0.0000 0.0394 0.0754 -0.0622 -0.0207 0.6550 0.0223 -0.7025 -0.0072 0.2170 -0.0874 0.0306 0.0166 0.0962 -0.0169 124. (0.00450) RY*( 2) C 8 s( 0.03%)p99.99( 86.04%)d99.99( 13.93%) -0.0000 -0.0110 0.0126 0.0043 -0.0188 -0.6590 -0.0099 -0.6328 0.0022 0.1593 0.3143 -0.0974 -0.0199 -0.1704 0.0392 125. (0.00218) RY*( 3) C 8 s( 0.02%)p17.70( 0.27%)d99.99( 99.72%) 0.0000 0.0001 0.0123 -0.0005 -0.0011 0.0004 0.0055 0.0127 0.0182 0.0463 -0.2759 -0.9334 0.1676 -0.0327 -0.1440 126. (0.00160) RY*( 4) C 8 s( 54.64%)p 0.02( 0.87%)d 0.81( 44.49%) 0.0000 0.0027 0.7373 -0.0520 -0.0302 -0.0863 0.0146 -0.0042 -0.0047 -0.0070 -0.4444 0.1278 -0.0871 -0.4647 0.0871 127. (0.00074) RY*( 5) C 8 s( 0.01%)p 1.00( 9.93%)d 9.07( 90.07%) -0.0000 -0.0000 0.0074 -0.0030 -0.0002 -0.0151 -0.0008 0.0825 -0.0048 0.3037 -0.0512 -0.1840 -0.7994 0.2352 0.4122 128. (0.00053) RY*( 6) C 8 s( 0.01%)p 1.00( 89.80%)d 0.11( 10.19%) 0.0000 0.0007 0.0092 -0.0016 -0.0015 -0.0166 0.0033 0.2625 0.0137 0.9103 0.0483 0.1031 0.2573 -0.0873 -0.1230 129. (0.00025) RY*( 7) C 8 s( 18.25%)p 0.65( 11.79%)d 3.83( 69.96%) -0.0000 0.0188 0.4009 0.1464 -0.0291 0.2979 -0.0051 0.1569 0.0002 -0.0606 0.7540 -0.2345 0.0406 -0.1910 0.1948 130. (0.00015) RY*( 8) C 8 s( 28.69%)p 0.13( 3.64%)d 2.36( 67.67%) -0.0000 -0.0130 0.5297 0.0787 0.0238 -0.1887 -0.0050 -0.0127 0.0022 0.0026 0.0223 0.0242 0.1528 0.7921 -0.1575 131. (0.00008) RY*( 9) C 8 s( 75.35%)p 0.01( 0.52%)d 0.32( 24.13%) 132. (0.00001) RY*(10) C 8 s( 22.08%)p 0.01( 0.23%)d 3.52( 77.69%) 133. (0.00373) RY*( 1) C 9 s( 0.09%)p99.99( 92.87%)d82.82( 7.05%) -0.0000 -0.0132 0.0139 0.0220 -0.0174 -0.3767 -0.0173 -0.8510 0.0041 0.2490 -0.2530 0.0568 0.0284 0.0396 0.0297 134. (0.00273) RY*( 2) C 9 s( 0.20%)p99.99( 98.39%)d 7.18( 1.41%) 0.0000 0.0090 0.0431 0.0055 0.0207 -0.9086 -0.0238 0.3573 0.0073 -0.1721 0.0042 -0.0073 0.0368 0.1127 -0.0017 135. (0.00077) RY*( 3) C 9 s( 0.76%)p50.61( 38.40%)d80.18( 60.84%) 0.0000 0.0000 0.0867 0.0081 0.0015 0.0516 -0.0017 -0.1783 -0.0117 -0.5911 -0.2089 -0.6672 0.2717 -0.0817 -0.1977 136. (0.00057) RY*( 4) C 9 s( 0.02%)p99.99( 57.41%)d99.99( 42.57%) -0.0000 0.0001 -0.0067 0.0117 0.0001 -0.0367 -0.0014 0.2368 -0.0024 0.7188 -0.1257 -0.4106 0.4102 -0.1070 -0.2481 137. (0.00037) RY*( 5) C 9 s( 94.14%)p 0.00( 0.44%)d 0.06( 5.42%) 0.0000 0.0010 0.9640 0.1098 0.0161 0.0063 0.0105 -0.0024 -0.0010 0.0629 0.0868 0.0349 -0.0935 -0.1910 -0.0158 138. (0.00008) RY*( 6) C 9 s( 5.10%)p 0.29( 1.48%)d18.31( 93.42%) 139. (0.00004) RY*( 7) C 9 s( 70.75%)p 0.00( 0.33%)d 0.41( 28.92%) 140. (0.00004) RY*( 8) C 9 s( 2.51%)p 2.76( 6.93%)d36.04( 90.55%) 141. (0.00003) RY*( 9) C 9 s( 1.51%)p 2.52( 3.80%)d62.77( 94.69%) 142. (0.00001) RY*(10) C 9 s( 24.97%)p 0.00( 0.07%)d 3.00( 74.96%) 143. (0.00483) RY*( 1) C 10 s( 0.45%)p99.99( 94.37%)d11.64( 5.19%) 0.0000 -0.0113 0.0587 0.0298 -0.0047 -0.6329 0.0275 0.7020 -0.0092 -0.2224 0.1794 -0.0410 0.0534 0.1224 0.0128 144. (0.00334) RY*( 2) C 10 s( 0.04%)p99.99( 98.28%)d42.70( 1.69%) 0.0000 0.0075 0.0182 -0.0029 0.0351 -0.7604 0.0099 -0.6125 -0.0008 0.1678 -0.1148 0.0252 0.0026 0.0542 -0.0089 145. (0.00067) RY*( 3) C 10 s( 0.02%)p99.99( 34.86%)d99.99( 65.12%) -0.0000 -0.0002 0.0150 -0.0002 -0.0004 0.0122 0.0006 -0.1534 0.0045 -0.5700 -0.2283 -0.7338 -0.2207 0.0770 0.0770 146. (0.00059) RY*( 4) C 10 s( 0.25%)p99.99( 62.10%)d99.99( 37.65%) -0.0000 0.0000 0.0501 -0.0060 0.0000 -0.0124 0.0017 0.2326 0.0110 0.7527 -0.1236 -0.4679 -0.3333 0.1023 0.1440 147. (0.00047) RY*( 5) C 10 s( 97.82%)p 0.00( 0.36%)d 0.02( 1.81%) -0.0000 0.0024 0.9846 0.0934 0.0126 0.0395 -0.0164 -0.0356 0.0043 -0.0190 0.0155 0.0291 -0.0308 -0.1091 -0.0648 148. (0.00010) RY*( 6) C 10 s( 0.63%)p 3.49( 2.20%)d99.99( 97.17%) 149. (0.00003) RY*( 7) C 10 s( 99.89%)p 0.00( 0.08%)d 0.00( 0.03%) 150. (0.00003) RY*( 8) C 10 s( 0.09%)p32.52( 2.77%)d99.99( 97.14%) 151. (0.00003) RY*( 9) C 10 s( 0.60%)p 7.41( 4.44%)d99.99( 94.96%) 152. (0.00002) RY*(10) C 10 s( 0.24%)p 2.88( 0.69%)d99.99( 99.07%) 153. (0.00125) RY*( 1) H 11 s(100.00%) -0.0019 1.0000 154. (0.00091) RY*( 1) H 12 s(100.00%) -0.0013 1.0000 155. (0.00410) RY*( 1) C 13 s( 2.07%)p42.89( 88.81%)d 4.40( 9.11%) 0.0000 -0.0091 0.1436 0.0034 -0.0087 -0.5440 0.0128 0.3417 0.0255 0.6888 0.0764 -0.0007 -0.2647 0.0936 0.0806 156. (0.00243) RY*( 2) C 13 s( 21.06%)p 3.02( 63.52%)d 0.73( 15.42%) -0.0000 -0.0004 0.4584 0.0217 -0.0020 0.7076 -0.0238 0.1046 0.0129 0.3504 -0.0534 -0.1637 -0.2437 -0.2486 0.0573 157. (0.00138) RY*( 3) C 13 s( 0.13%)p99.99( 85.47%)d99.99( 14.40%) -0.0000 0.0016 0.0337 -0.0121 -0.0180 0.1546 -0.0168 0.8783 -0.0057 -0.2426 0.1554 0.0445 0.2727 0.1732 -0.1162 158. (0.00097) RY*( 4) C 13 s( 3.10%)p11.23( 34.76%)d20.07( 62.14%) -0.0000 0.0039 0.1358 -0.1118 0.0042 -0.2633 -0.0114 0.1630 0.0104 -0.5015 -0.0323 -0.4741 -0.5725 -0.2591 0.0258 159. (0.00055) RY*( 5) C 13 s( 33.16%)p 0.31( 10.31%)d 1.70( 56.53%) -0.0000 0.0052 0.5747 0.0363 -0.0036 -0.2586 -0.0284 0.0393 0.0012 -0.1839 -0.4653 0.3753 0.2666 -0.2614 0.2618 160. (0.00028) RY*( 6) C 13 s( 42.10%)p 0.23( 9.60%)d 1.15( 48.30%) 0.0000 0.0054 0.6388 0.1133 0.0079 -0.1021 0.0047 -0.2583 -0.0000 -0.1373 0.4436 -0.0696 0.0494 0.4243 -0.3144 161. (0.00018) RY*( 7) C 13 s( 2.11%)p 0.74( 1.56%)d45.57( 96.32%) -0.0000 -0.0013 0.0196 0.1441 -0.0073 -0.0382 -0.0155 0.0042 -0.0162 0.1167 -0.6190 -0.5985 0.2686 0.3208 -0.2164 162. (0.00009) RY*( 8) C 13 s( 2.67%)p 1.84( 4.91%)d34.65( 92.42%) 163. (0.00002) RY*( 9) C 13 s( 0.59%)p 0.51( 0.30%)d99.99( 99.11%) 164. (0.00001) RY*(10) C 13 s( 92.95%)p 0.01( 1.12%)d 0.06( 5.93%) 165. (0.00400) RY*( 1) C 14 s( 0.53%)p99.99( 93.89%)d10.62( 5.58%) 0.0000 -0.0324 0.0381 0.0525 -0.0159 0.7888 0.0452 0.2039 0.0056 -0.5223 0.0083 0.0710 0.0163 -0.0610 0.2162 166. (0.00357) RY*( 2) C 14 s( 4.76%)p15.67( 74.51%)d 4.36( 20.73%) 0.0000 0.0036 0.2154 -0.0341 0.0432 -0.1727 0.0109 0.8438 -0.0199 0.0295 -0.3150 -0.1555 -0.1399 0.2526 0.0228 167. (0.00191) RY*( 3) C 14 s( 18.69%)p 0.50( 9.33%)d 3.85( 71.98%) -0.0000 0.0049 0.4306 -0.0376 -0.0007 0.0042 -0.0056 -0.0180 -0.0306 0.3033 0.3914 -0.1315 0.1813 0.0968 0.7121 168. (0.00097) RY*( 4) C 14 s( 1.57%)p43.91( 68.89%)d18.83( 29.54%) 0.0000 0.0130 0.1162 0.0450 0.0172 -0.5225 -0.0201 0.0193 -0.0185 -0.6438 0.2637 0.3910 -0.1961 0.0011 0.1859 169. (0.00068) RY*( 5) C 14 s( 7.01%)p 2.91( 20.38%)d10.35( 72.61%) -0.0000 0.0011 0.2633 0.0288 0.0075 0.0935 -0.0167 0.3012 -0.0170 0.3220 0.2384 0.4829 -0.0518 -0.6154 -0.2336 170. (0.00028) RY*( 6) C 14 s( 60.37%)p 0.18( 11.08%)d 0.47( 28.55%) -0.0000 0.0031 0.7734 0.0743 0.0020 0.1265 -0.0175 -0.2994 -0.0122 -0.0688 -0.0930 0.0267 -0.1129 0.3189 -0.4020 171. (0.00017) RY*( 7) C 14 s( 7.34%)p 1.51( 11.06%)d11.12( 81.60%) 0.0000 -0.0001 0.2013 0.1812 -0.0134 -0.2038 0.0237 0.0403 0.0246 -0.2572 -0.2067 -0.2037 0.7858 -0.3288 -0.0786 172. (0.00011) RY*( 8) C 14 s( 11.80%)p 0.50( 5.93%)d 6.97( 82.27%) 0.0000 -0.0038 -0.1478 0.3101 0.0030 0.0390 -0.0153 0.2368 0.0066 -0.0382 0.7166 -0.2352 0.1581 0.2802 -0.3877 173. (0.00001) RY*( 9) C 14 s( 2.59%)p 1.36( 3.53%)d36.25( 93.88%) 174. (0.00001) RY*(10) C 14 s( 85.36%)p 0.02( 1.83%)d 0.15( 12.81%) 175. (0.00294) RY*( 1) O 15 s( 3.94%)p23.35( 92.04%)d 1.02( 4.02%) -0.0000 0.0009 0.1970 -0.0247 -0.0002 0.3883 -0.0009 -0.3317 0.0024 0.8122 0.0286 -0.0662 -0.0914 -0.0494 0.1555 176. (0.00213) RY*( 2) O 15 s( 19.24%)p 3.56( 68.51%)d 0.64( 12.25%) -0.0000 0.0123 0.4341 -0.0618 -0.0059 -0.7907 -0.0019 -0.0386 0.0059 0.2416 -0.0190 -0.0696 -0.1599 0.2995 0.0453 177. (0.00062) RY*( 3) O 15 s( 75.01%)p 0.31( 23.12%)d 0.03( 1.88%) 0.0000 -0.0028 0.8627 0.0761 0.0034 0.3543 -0.0035 0.1163 0.0074 -0.3033 0.0136 -0.0399 0.0689 0.0055 -0.1106 178. (0.00035) RY*( 4) O 15 s( 0.05%)p99.99( 72.73%)d99.99( 27.22%) 0.0000 -0.0001 0.0223 0.0046 0.0003 -0.0451 0.0044 -0.7938 0.0017 -0.3084 -0.2486 -0.0674 0.3523 0.1130 0.2625 179. (0.00014) RY*( 5) O 15 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) 0.0000 -0.0001 0.0066 0.0010 0.0007 0.0053 0.0091 0.0656 0.0035 0.0254 0.7337 0.3129 0.4173 0.2860 0.3204 180. (0.00006) RY*( 6) O 15 s( 0.04%)p99.99( 26.74%)d99.99( 73.22%) 181. (0.00003) RY*( 7) O 15 s( 21.32%)p 0.33( 7.09%)d 3.36( 71.58%) 182. (0.00000) RY*( 8) O 15 s( 76.70%)p 0.01( 0.81%)d 0.29( 22.50%) 183. (0.00000) RY*( 9) O 15 s( 3.58%)p 0.59( 2.12%)d26.36( 94.30%) 184. (0.00001) RY*(10) O 15 s( 0.13%)p52.14( 6.62%)d99.99( 93.25%) 185. (0.00395) RY*( 1) C 16 s( 0.52%)p99.99( 93.54%)d11.42( 5.94%) 0.0000 -0.0323 0.0336 0.0550 -0.0215 0.7772 -0.0348 0.1151 -0.0245 -0.5620 -0.0386 0.0404 -0.1664 -0.1481 0.0816 186. (0.00355) RY*( 2) C 16 s( 5.36%)p13.79( 73.92%)d 3.87( 20.72%) 0.0000 0.0031 0.2291 -0.0333 0.0420 -0.2560 -0.0004 -0.6302 -0.0246 -0.5236 0.2618 0.0619 -0.1575 0.3307 0.0265 187. (0.00191) RY*( 3) C 16 s( 18.37%)p 0.55( 10.12%)d 3.89( 71.50%) -0.0000 0.0048 0.4268 -0.0395 0.0010 0.0020 0.0245 -0.1892 -0.0188 0.2539 -0.1687 -0.4173 -0.6194 -0.3483 0.0864 188. (0.00100) RY*( 4) C 16 s( 1.83%)p39.76( 72.80%)d13.85( 25.37%) -0.0000 0.0132 0.1292 0.0381 0.0200 -0.5095 0.0243 0.4938 -0.0011 -0.4729 -0.4271 0.0912 -0.1457 -0.0545 0.1969 189. (0.00070) RY*( 5) C 16 s( 7.38%)p 2.41( 17.75%)d10.15( 74.87%) -0.0000 0.0016 0.2695 0.0337 0.0115 0.0281 0.0245 -0.4191 -0.0019 0.0178 -0.4100 0.3080 0.5009 -0.4438 0.1948 190. (0.00028) RY*( 6) C 16 s( 56.33%)p 0.20( 11.44%)d 0.57( 32.23%) -0.0000 0.0026 0.7450 0.0910 0.0054 0.1855 0.0215 0.2383 0.0032 0.1507 -0.0819 0.0303 0.1967 0.4956 -0.1741 191. (0.00017) RY*( 7) C 16 s( 8.95%)p 1.05( 9.40%)d 9.12( 81.65%) 0.0000 -0.0006 0.2252 0.1970 -0.0169 -0.1741 -0.0309 0.1407 0.0046 -0.2064 0.4042 -0.0665 0.1527 -0.5138 -0.6012 192. (0.00010) RY*( 8) C 16 s( 13.19%)p 0.49( 6.44%)d 6.09( 80.37%) 193. (0.00001) RY*( 9) C 16 s( 85.67%)p 0.02( 1.96%)d 0.14( 12.36%) 194. (0.00001) RY*(10) C 16 s( 2.41%)p 1.27( 3.07%)d39.17( 94.52%) 195. (0.00126) RY*( 1) H 17 s(100.00%) -0.0016 1.0000 196. (0.00424) RY*( 1) H 18 s(100.00%) -0.0098 1.0000 197. (0.00319) RY*( 1) H 19 s(100.00%) -0.0077 1.0000 198. (0.00105) RY*( 1) H 20 s(100.00%) -0.0021 1.0000 199. (0.00314) RY*( 1) H 21 s(100.00%) -0.0076 1.0000 200. (0.00107) RY*( 1) H 22 s(100.00%) -0.0022 1.0000 201. (0.00422) RY*( 1) H 23 s(100.00%) -0.0100 0.9999 202. (0.00157) RY*( 1) H 24 s(100.00%) -0.0026 1.0000 203. (0.00109) RY*( 1) H 25 s(100.00%) -0.0015 1.0000 204. (0.00089) RY*( 1) H 26 s(100.00%) -0.0012 1.0000 205. (0.00055) RY*( 1) H 27 s(100.00%) -0.0009 1.0000 206. (0.00198) RY*( 1) H 28 s(100.00%) -0.0050 1.0000 207. (0.00195) RY*( 1) H 29 s(100.00%) -0.0049 1.0000 208. (0.02311) BD*( 1) C 1 - C 2 ( 50.64%) 0.7116* C 1 s( 35.09%)p 1.85( 64.87%)d 0.00( 0.04%) 0.0000 0.5924 -0.0042 0.0028 0.4813 0.0213 0.6190 -0.0035 -0.1826 0.0041 0.0146 -0.0049 -0.0075 -0.0046 -0.0098 ( 49.36%) -0.7025* C 2 s( 35.44%)p 1.82( 64.52%)d 0.00( 0.04%) -0.0002 0.5953 0.0030 0.0004 -0.4353 0.0144 -0.6557 -0.0060 0.1598 0.0083 0.0144 -0.0042 -0.0050 -0.0060 -0.0088 209. (0.39150) BD*( 2) C 1 - C 2 ( 49.98%) 0.7070* C 1 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0000 -0.0090 0.0038 0.0005 0.0436 -0.0047 -0.3056 0.0017 -0.9509 0.0062 -0.0001 -0.0021 -0.0156 0.0059 0.0099 ( 50.02%) -0.7072* C 2 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 -0.0049 0.0076 -0.0001 0.0485 -0.0068 -0.2709 0.0139 -0.9610 0.0093 0.0032 0.0162 0.0074 -0.0032 -0.0031 210. (0.01267) BD*( 1) C 1 - C 9 ( 50.23%) 0.7087* C 1 s( 35.73%)p 1.80( 64.23%)d 0.00( 0.04%) -0.0000 0.5976 -0.0128 0.0000 -0.7982 -0.0190 0.0335 -0.0299 -0.0530 0.0071 -0.0041 0.0033 -0.0014 0.0155 -0.0108 ( 49.77%) -0.7055* C 9 s( 36.03%)p 1.77( 63.93%)d 0.00( 0.04%) -0.0002 0.6001 -0.0115 -0.0002 0.7965 0.0141 -0.0502 -0.0283 0.0360 0.0094 0.0016 0.0005 -0.0012 0.0153 -0.0112 211. (0.01237) BD*( 1) C 1 - H 25 ( 38.22%) 0.6182* C 1 s( 29.13%)p 2.43( 70.82%)d 0.00( 0.05%) -0.0003 0.5396 0.0132 -0.0023 0.3573 -0.0126 -0.7218 0.0091 0.2433 0.0007 -0.0141 0.0045 -0.0099 -0.0105 -0.0096 ( 61.78%) -0.7860* H 25 s(100.00%) 1.0000 0.0015 212. (0.02994) BD*( 1) C 2 - N 3 ( 60.67%) 0.7789* C 2 s( 28.54%)p 2.50( 71.37%)d 0.00( 0.09%) -0.0001 0.5341 -0.0130 -0.0017 0.8406 0.0140 -0.0590 -0.0043 0.0562 0.0162 -0.0048 0.0034 -0.0004 0.0254 -0.0162 ( 39.33%) -0.6272* N 3 s( 32.84%)p 2.04( 67.11%)d 0.00( 0.05%) -0.0000 0.5730 -0.0042 -0.0005 -0.8142 -0.0051 0.0706 -0.0014 -0.0542 0.0140 -0.0060 0.0122 0.0016 0.0143 -0.0111 213. (0.02606) BD*( 1) C 2 - C 5 ( 49.45%) 0.7032* C 2 s( 35.92%)p 1.78( 64.04%)d 0.00( 0.04%) 0.0002 -0.5993 -0.0036 -0.0009 0.3170 -0.0124 -0.7019 -0.0042 0.2170 0.0049 0.0117 -0.0046 0.0070 0.0093 0.0080 ( 50.55%) -0.7110* C 5 s( 34.72%)p 1.88( 65.24%)d 0.00( 0.04%) 0.0000 -0.5892 0.0039 -0.0028 -0.3865 -0.0198 0.6764 -0.0012 -0.2127 -0.0004 0.0125 -0.0042 0.0089 0.0082 0.0094 214. (0.02586) BD*( 1) N 3 - C 4 ( 38.70%) 0.6221* N 3 s( 27.97%)p 2.57( 71.99%)d 0.00( 0.04%) 0.0002 -0.5288 -0.0005 -0.0011 -0.3516 -0.0007 0.6045 0.0150 0.4802 0.0004 0.0037 0.0096 -0.0174 0.0002 -0.0054 ( 61.30%) -0.7829* C 4 s( 23.14%)p 3.32( 76.73%)d 0.01( 0.13%) -0.0003 -0.4806 0.0190 -0.0011 0.3831 0.0182 -0.6115 -0.0046 -0.4957 -0.0226 0.0175 0.0158 -0.0260 0.0087 -0.0001 215. (0.02262) BD*( 1) N 3 - C 13 ( 38.88%) 0.6235* N 3 s( 29.32%)p 2.41( 70.63%)d 0.00( 0.05%) 0.0000 -0.5415 -0.0013 -0.0008 -0.4418 0.0001 -0.7145 -0.0046 -0.0198 -0.0151 -0.0115 0.0076 0.0071 0.0078 0.0134 ( 61.12%) -0.7818* C 13 s( 23.38%)p 3.27( 76.49%)d 0.01( 0.13%) -0.0002 -0.4831 0.0205 -0.0012 0.4803 0.0181 0.7300 0.0212 0.0154 -0.0164 -0.0272 0.0001 -0.0006 0.0134 0.0192 216. (0.02723) BD*( 1) C 4 - C 16 ( 49.01%) 0.7001* C 4 s( 27.46%)p 2.64( 72.49%)d 0.00( 0.05%) -0.0001 -0.5239 0.0101 -0.0011 -0.8009 -0.0017 0.1217 0.0148 -0.2617 0.0017 0.0026 -0.0129 0.0020 -0.0160 0.0082 ( 50.99%) -0.7141* C 16 s( 29.00%)p 2.45( 70.94%)d 0.00( 0.05%) -0.0003 -0.5385 0.0028 -0.0021 0.7871 0.0070 -0.1537 0.0184 0.2562 0.0164 0.0091 -0.0103 0.0014 -0.0168 0.0073 217. (0.01167) BD*( 1) C 4 - H 17 ( 38.00%) 0.6164* C 4 s( 24.98%)p 3.00( 74.95%)d 0.00( 0.07%) -0.0001 0.4998 0.0040 -0.0009 -0.4588 0.0074 -0.7311 0.0102 0.0644 -0.0147 0.0198 -0.0019 -0.0044 -0.0102 -0.0130 ( 62.00%) -0.7874* H 17 s(100.00%) 1.0000 0.0016 218. (0.03277) BD*( 1) C 4 - H 18 ( 38.53%) 0.6207* C 4 s( 24.47%)p 3.08( 75.46%)d 0.00( 0.07%) -0.0001 0.4945 0.0147 -0.0008 -0.0125 -0.0093 0.2727 -0.0181 -0.8244 0.0011 0.0017 -0.0003 -0.0131 -0.0019 0.0228 ( 61.47%) -0.7840* H 18 s(100.00%) 1.0000 0.0098 219. (0.01219) BD*( 1) C 5 - C 10 ( 49.82%) 0.7059* C 5 s( 35.81%)p 1.79( 64.16%)d 0.00( 0.04%) 0.0001 -0.5983 0.0112 0.0000 0.7978 0.0132 -0.0580 -0.0305 0.0221 0.0088 -0.0006 -0.0001 0.0010 -0.0160 0.0110 ( 50.18%) -0.7084* C 10 s( 35.93%)p 1.78( 64.03%)d 0.00( 0.04%) 0.0001 -0.5993 0.0114 -0.0000 -0.7975 -0.0177 0.0361 -0.0302 -0.0415 0.0087 0.0052 -0.0026 0.0014 -0.0151 0.0109 220. (0.35324) BD*( 2) C 5 - C 10 ( 49.80%) 0.7057* C 5 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0001 0.0082 -0.0006 0.0000 0.0119 0.0016 -0.2870 0.0031 -0.9576 0.0062 0.0049 0.0175 0.0065 -0.0029 -0.0035 ( 50.20%) -0.7085* C 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0021 -0.0005 -0.0001 0.0359 -0.0001 -0.2756 0.0017 -0.9603 0.0093 -0.0055 -0.0160 0.0102 -0.0028 -0.0061 221. (0.01251) BD*( 1) C 5 - H 12 ( 38.10%) 0.6173* C 5 s( 29.42%)p 2.40( 70.53%)d 0.00( 0.05%) 0.0003 -0.5423 -0.0117 0.0022 -0.4611 0.0157 -0.6750 0.0036 0.1920 0.0013 -0.0170 0.0044 0.0075 0.0065 0.0107 ( 61.90%) -0.7868* H 12 s(100.00%) -1.0000 -0.0013 222. (0.00773) BD*( 1) C 6 - O 7 ( 67.88%) 0.8239* C 6 s( 21.16%)p 3.71( 78.58%)d 0.01( 0.26%) 0.0002 0.4587 -0.0335 -0.0019 0.5617 0.0036 0.6618 0.0515 -0.1715 -0.0146 0.0415 -0.0107 -0.0137 -0.0080 -0.0235 ( 32.12%) -0.5668* O 7 s( 28.38%)p 2.52( 71.56%)d 0.00( 0.07%) -0.0001 0.5327 -0.0067 0.0000 -0.4987 -0.0198 -0.6605 0.0080 0.1736 -0.0028 0.0105 -0.0027 -0.0113 -0.0156 -0.0127 223. (0.00794) BD*( 1) C 6 - H 27 ( 38.55%) 0.6209* C 6 s( 26.06%)p 2.83( 73.87%)d 0.00( 0.07%) 0.0001 -0.5105 0.0058 0.0003 0.7989 -0.0153 -0.2958 0.0021 0.1124 -0.0011 0.0165 -0.0060 0.0013 -0.0171 0.0111 ( 61.45%) -0.7839* H 27 s(100.00%) -1.0000 -0.0009 224. (0.02105) BD*( 1) C 6 - H 28 ( 39.36%) 0.6273* C 6 s( 26.42%)p 2.78( 73.50%)d 0.00( 0.07%) 0.0001 0.5139 0.0112 0.0006 0.1680 -0.0192 -0.6388 -0.0008 -0.5463 -0.0004 -0.0084 -0.0041 0.0223 -0.0120 0.0028 ( 60.64%) -0.7787* H 28 s(100.00%) 1.0000 0.0050 225. (0.02096) BD*( 1) C 6 - H 29 ( 39.34%) 0.6272* C 6 s( 26.43%)p 2.78( 73.50%)d 0.00( 0.07%) 0.0001 0.5140 0.0112 0.0006 0.1219 -0.0190 -0.2479 -0.0007 0.8114 -0.0004 -0.0042 0.0057 -0.0130 -0.0012 0.0227 ( 60.66%) -0.7788* H 29 s(100.00%) 1.0000 0.0049 226. (0.02951) BD*( 1) O 7 - C 8 ( 32.65%) 0.5714* O 7 s( 32.86%)p 2.04( 67.07%)d 0.00( 0.07%) 0.0000 -0.5733 0.0011 0.0001 -0.8061 -0.0049 0.1304 -0.0043 -0.0619 0.0011 0.0161 -0.0058 0.0039 -0.0135 0.0140 ( 67.35%) -0.8207* C 8 s( 24.96%)p 3.00( 74.83%)d 0.01( 0.21%) 0.0002 -0.4991 0.0223 0.0055 0.8591 0.0320 -0.0776 -0.0289 0.0476 0.0093 0.0091 -0.0049 0.0004 -0.0387 0.0222 227. (0.02851) BD*( 1) C 8 - C 9 ( 50.06%) 0.7075* C 8 s( 38.02%)p 1.63( 61.94%)d 0.00( 0.04%) -0.0001 0.6166 0.0096 0.0014 0.2828 -0.0066 -0.7056 -0.0033 0.2038 0.0006 -0.0111 0.0031 -0.0072 -0.0112 -0.0066 ( 49.94%) -0.7067* C 9 s( 34.21%)p 1.92( 65.75%)d 0.00( 0.04%) -0.0001 0.5848 -0.0035 0.0029 -0.3879 -0.0249 0.6795 -0.0019 -0.2114 -0.0000 -0.0132 0.0041 -0.0086 -0.0085 -0.0101 228. (0.41184) BD*( 2) C 8 - C 9 ( 52.47%) 0.7243* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 0.0003 -0.0004 0.0001 -0.0291 0.0005 0.2669 -0.0038 0.9630 -0.0122 0.0046 0.0154 -0.0106 0.0030 0.0066 ( 47.53%) -0.6895* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 0.0023 -0.0006 -0.0001 -0.0274 0.0002 0.2808 -0.0029 0.9591 -0.0084 -0.0004 0.0008 0.0169 -0.0053 -0.0089 229. (0.02213) BD*( 1) C 8 - C 10 ( 49.59%) 0.7042* C 8 s( 36.83%)p 1.71( 63.14%)d 0.00( 0.04%) 0.0003 -0.6069 -0.0018 -0.0013 -0.4219 0.0331 -0.6512 -0.0092 0.1679 0.0034 -0.0143 0.0037 0.0055 0.0078 0.0071 ( 50.41%) -0.7100* C 10 s( 34.32%)p 1.91( 65.63%)d 0.00( 0.04%) -0.0001 -0.5858 0.0072 -0.0022 0.4769 0.0305 0.6330 -0.0031 -0.1651 0.0019 -0.0154 0.0038 0.0068 0.0057 0.0107 230. (0.01258) BD*( 1) C 9 - H 26 ( 38.10%) 0.6173* C 9 s( 29.72%)p 2.36( 70.23%)d 0.00( 0.05%) -0.0003 0.5450 0.0115 -0.0024 -0.4615 0.0149 -0.6750 0.0028 0.1831 -0.0006 0.0167 -0.0045 -0.0074 -0.0059 -0.0105 ( 61.90%) -0.7867* H 26 s(100.00%) 1.0000 0.0012 231. (0.01185) BD*( 1) C 10 - H 11 ( 37.70%) 0.6140* C 10 s( 29.72%)p 2.36( 70.23%)d 0.00( 0.05%) 0.0003 -0.5450 -0.0140 0.0021 0.3652 -0.0091 -0.7215 0.0101 0.2195 -0.0034 0.0146 -0.0044 0.0088 0.0091 0.0098 ( 62.30%) -0.7893* H 11 s(100.00%) -1.0000 -0.0019 232. (0.02761) BD*( 1) C 13 - C 14 ( 48.74%) 0.6982* C 13 s( 27.44%)p 2.64( 72.52%)d 0.00( 0.05%) -0.0001 -0.5237 0.0113 -0.0010 -0.7961 -0.0005 0.1827 -0.0137 -0.2404 -0.0068 0.0105 -0.0094 0.0019 -0.0147 0.0079 ( 51.26%) -0.7160* C 14 s( 28.93%)p 2.45( 71.01%)d 0.00( 0.05%) -0.0003 -0.5379 0.0034 -0.0022 0.7864 0.0041 -0.1511 -0.0253 0.2611 -0.0005 0.0043 -0.0123 0.0035 -0.0166 0.0086 233. (0.03499) BD*( 1) C 13 - H 23 ( 38.67%) 0.6219* C 13 s( 24.59%)p 3.06( 75.34%)d 0.00( 0.07%) 0.0001 -0.4956 -0.0149 0.0007 0.0060 0.0002 -0.3478 -0.0121 0.7951 -0.0119 0.0009 0.0017 0.0171 0.0039 -0.0197 ( 61.33%) -0.7831* H 23 s(100.00%) -0.9999 -0.0100 234. (0.01293) BD*( 1) C 13 - H 24 ( 37.72%) 0.6141* C 13 s( 24.65%)p 3.05( 75.28%)d 0.00( 0.07%) 0.0001 -0.4965 -0.0059 0.0010 0.3663 -0.0111 -0.5567 0.0013 -0.5554 0.0120 0.0122 0.0118 -0.0190 0.0044 -0.0043 ( 62.28%) -0.7892* H 24 s(100.00%) -1.0000 -0.0026 235. (0.01981) BD*( 1) C 14 - O 15 ( 67.12%) 0.8192* C 14 s( 20.51%)p 3.86( 79.24%)d 0.01( 0.25%) -0.0001 -0.4519 0.0292 0.0018 -0.3593 -0.0512 0.6265 0.0077 0.5171 0.0270 0.0234 0.0203 -0.0366 0.0145 -0.0004 ( 32.88%) -0.5735* O 15 s( 27.61%)p 2.62( 72.31%)d 0.00( 0.08%) 0.0001 -0.5254 0.0065 0.0010 0.3475 -0.0107 -0.5905 -0.0154 -0.5033 -0.0016 0.0119 0.0213 -0.0138 -0.0050 -0.0008 236. (0.03027) BD*( 1) C 14 - H 21 ( 39.13%) 0.6255* C 14 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0001 -0.5022 -0.0181 0.0003 -0.0173 -0.0189 0.2973 -0.0175 -0.8108 0.0029 -0.0022 0.0002 0.0156 0.0021 -0.0227 ( 60.87%) -0.7802* H 21 s(100.00%) -1.0000 -0.0076 237. (0.01350) BD*( 1) C 14 - H 22 ( 38.36%) 0.6194* C 14 s( 25.30%)p 2.95( 74.63%)d 0.00( 0.08%) 0.0002 -0.5030 0.0007 0.0009 -0.4991 -0.0044 -0.7016 0.0275 0.0642 -0.0050 -0.0223 0.0014 0.0051 0.0080 0.0128 ( 61.64%) -0.7851* H 22 s(100.00%) -1.0000 -0.0022 238. (0.02022) BD*( 1) O 15 - C 16 ( 32.89%) 0.5735* O 15 s( 27.56%)p 2.63( 72.36%)d 0.00( 0.08%) -0.0001 0.5249 -0.0066 -0.0010 -0.4368 0.0087 -0.7297 -0.0138 0.0071 -0.0094 0.0229 -0.0097 -0.0050 0.0018 -0.0128 ( 67.11%) -0.8192* C 16 s( 20.48%)p 3.87( 79.27%)d 0.01( 0.25%) 0.0001 0.4516 -0.0295 -0.0017 0.4549 0.0525 0.7631 0.0173 0.0063 -0.0175 0.0370 -0.0005 0.0005 -0.0215 -0.0258 239. (0.03052) BD*( 1) C 16 - H 19 ( 39.19%) 0.6260* C 16 s( 25.20%)p 2.96( 74.72%)d 0.00( 0.08%) 0.0001 -0.5017 -0.0179 0.0004 -0.0201 -0.0170 0.3153 0.0131 -0.8042 0.0145 0.0017 0.0016 0.0162 0.0029 -0.0222 ( 60.81%) -0.7798* H 19 s(100.00%) -1.0000 -0.0077 240. (0.01344) BD*( 1) C 16 - H 20 ( 38.37%) 0.6194* C 16 s( 25.30%)p 2.95( 74.62%)d 0.00( 0.08%) 0.0002 -0.5030 0.0009 0.0008 -0.4120 -0.0073 0.5385 -0.0165 0.5345 -0.0214 0.0147 0.0134 -0.0182 0.0032 -0.0043 ( 61.63%) -0.7851* H 20 s(100.00%) -1.0000 -0.0021 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 2 102.3 53.6 102.7 50.8 2.7 77.9 237.5 3.9 2. BD ( 2) C 1 - C 2 102.3 53.6 18.0 97.3 89.1 164.7 279.2 91.4 3. BD ( 1) C 1 - C 9 93.1 177.0 93.2 179.7 2.7 86.8 354.5 2.5 5. BD ( 1) C 2 - N 3 85.4 355.0 -- -- -- 92.8 175.2 1.8 6. BD ( 1) C 2 - C 5 105.0 118.0 106.1 113.3 4.7 74.9 301.0 2.9 7. BD ( 1) N 3 - C 4 125.2 301.7 124.0 299.6 2.1 54.8 123.1 1.1 8. BD ( 1) N 3 - C 13 90.2 57.6 87.6 58.4 2.7 89.9 236.4 1.1 9. BD ( 1) C 4 - C 16 72.5 350.7 -- -- -- 108.7 170.3 1.3 11. BD ( 1) C 4 - H 18 163.6 89.4 162.8 94.9 1.8 -- -- -- 12. BD ( 1) C 5 - C 10 92.4 176.4 92.2 173.8 2.7 87.7 359.6 3.2 13. BD ( 2) C 5 - C 10 92.4 176.4 163.4 272.7 89.5 163.8 277.5 89.2 16. BD ( 1) C 6 - H 27 97.3 160.5 97.6 159.5 1.1 -- -- -- 17. BD ( 1) C 6 - H 28 128.4 282.1 129.8 283.1 1.6 -- -- -- 18. BD ( 1) C 6 - H 29 19.6 289.4 18.4 292.5 1.6 -- -- -- 19. BD ( 1) O 7 - C 8 86.0 352.1 -- -- -- 93.6 173.2 1.1 20. BD ( 1) C 8 - C 9 75.1 297.2 75.0 291.3 5.7 104.9 121.3 4.0 21. BD ( 2) C 8 - C 9 75.1 297.2 164.4 276.2 90.3 16.4 95.6 89.6 22. BD ( 1) C 8 - C 10 101.8 54.4 102.6 59.5 5.1 78.6 231.1 3.2 24. BD ( 1) C 10 - H 11 104.9 117.6 105.2 116.6 1.0 -- -- -- 25. BD ( 1) C 13 - C 14 73.4 347.9 -- -- -- 107.8 167.4 1.3 26. BD ( 1) C 13 - H 23 154.5 86.9 155.3 91.0 1.9 -- -- -- 28. BD ( 1) C 14 - O 15 126.1 301.7 125.8 302.9 1.0 53.9 119.1 2.1 29. BD ( 1) C 14 - H 21 18.3 269.5 19.3 277.4 2.7 -- -- -- 30. BD ( 1) C 14 - H 22 93.8 55.3 94.0 53.2 2.0 -- -- -- 31. BD ( 1) O 15 - C 16 89.4 238.1 90.2 240.1 2.2 90.7 57.0 1.1 32. BD ( 1) C 16 - H 19 23.0 269.5 22.7 276.4 2.7 -- -- -- 33. BD ( 1) C 16 - H 20 128.2 306.4 127.5 308.8 2.0 -- -- -- 48. LP ( 1) N 3 -- -- 22.6 290.6 -- -- -- -- 49. LP ( 1) O 7 -- -- 105.1 114.5 -- -- -- -- 50. LP ( 2) O 7 -- -- 164.1 276.0 -- -- -- -- 51. LP ( 1) O 15 -- -- 122.9 10.2 -- -- -- -- 52. LP ( 2) O 15 -- -- 139.9 149.7 -- -- -- -- 209. BD*( 2) C 1 - C 2 102.3 53.6 18.0 97.3 89.1 164.7 279.2 91.4 220. BD*( 2) C 5 - C 10 92.4 176.4 163.4 272.7 89.5 163.8 277.5 89.2 228. BD*( 2) C 8 - C 9 75.1 297.2 164.4 276.2 90.3 16.4 95.6 89.6 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 / 73. RY*( 1) N 3 0.79 1.64 0.032 1. BD ( 1) C 1 - C 2 / 94. RY*( 2) C 5 0.98 1.59 0.035 1. BD ( 1) C 1 - C 2 /133. RY*( 1) C 9 1.16 1.96 0.043 1. BD ( 1) C 1 - C 2 /134. RY*( 2) C 9 1.01 1.53 0.035 1. BD ( 1) C 1 - C 2 /210. BD*( 1) C 1 - C 9 2.71 1.28 0.053 1. BD ( 1) C 1 - C 2 /211. BD*( 1) C 1 - H 25 1.18 1.16 0.033 1. BD ( 1) C 1 - C 2 /212. BD*( 1) C 2 - N 3 1.38 1.12 0.035 1. BD ( 1) C 1 - C 2 /213. BD*( 1) C 2 - C 5 3.48 1.25 0.059 1. BD ( 1) C 1 - C 2 /215. BD*( 1) N 3 - C 13 2.43 1.04 0.045 1. BD ( 1) C 1 - C 2 /221. BD*( 1) C 5 - H 12 2.29 1.16 0.046 1. BD ( 1) C 1 - C 2 /230. BD*( 1) C 9 - H 26 2.05 1.16 0.044 2. BD ( 2) C 1 - C 2 / 96. RY*( 4) C 5 1.32 1.47 0.043 2. BD ( 2) C 1 - C 2 /135. RY*( 3) C 9 1.18 1.68 0.044 2. BD ( 2) C 1 - C 2 /214. BD*( 1) N 3 - C 4 1.59 0.59 0.030 2. BD ( 2) C 1 - C 2 /216. BD*( 1) C 4 - C 16 0.58 0.62 0.019 2. BD ( 2) C 1 - C 2 /220. BD*( 2) C 5 - C 10 20.20 0.28 0.068 2. BD ( 2) C 1 - C 2 /228. BD*( 2) C 8 - C 9 19.35 0.28 0.066 3. BD ( 1) C 1 - C 9 / 63. RY*( 1) C 2 1.90 1.78 0.052 3. BD ( 1) C 1 - C 9 /124. RY*( 2) C 8 1.83 1.91 0.053 3. BD ( 1) C 1 - C 9 /208. BD*( 1) C 1 - C 2 3.05 1.26 0.055 3. BD ( 1) C 1 - C 9 /211. BD*( 1) C 1 - H 25 1.23 1.16 0.034 3. BD ( 1) C 1 - C 9 /212. BD*( 1) C 2 - N 3 3.79 1.13 0.058 3. BD ( 1) C 1 - C 9 /226. BD*( 1) O 7 - C 8 4.75 1.06 0.063 3. BD ( 1) C 1 - C 9 /227. BD*( 1) C 8 - C 9 3.06 1.25 0.055 3. BD ( 1) C 1 - C 9 /230. BD*( 1) C 9 - H 26 1.38 1.16 0.036 4. BD ( 1) C 1 - H 25 / 64. RY*( 2) C 2 1.37 1.85 0.045 4. BD ( 1) C 1 - H 25 /133. RY*( 1) C 9 1.09 1.79 0.040 4. BD ( 1) C 1 - H 25 /208. BD*( 1) C 1 - C 2 0.89 1.09 0.028 4. BD ( 1) C 1 - H 25 /210. BD*( 1) C 1 - C 9 0.91 1.11 0.028 4. BD ( 1) C 1 - H 25 /213. BD*( 1) C 2 - C 5 4.04 1.09 0.059 4. BD ( 1) C 1 - H 25 /227. BD*( 1) C 8 - C 9 3.88 1.08 0.058 5. BD ( 1) C 2 - N 3 / 53. RY*( 1) C 1 0.91 2.04 0.038 5. BD ( 1) C 2 - N 3 / 85. RY*( 3) C 4 0.58 1.49 0.026 5. BD ( 1) C 2 - N 3 / 93. RY*( 1) C 5 0.60 2.03 0.031 5. BD ( 1) C 2 - N 3 /208. BD*( 1) C 1 - C 2 1.39 1.32 0.038 5. BD ( 1) C 2 - N 3 /210. BD*( 1) C 1 - C 9 1.48 1.34 0.040 5. BD ( 1) C 2 - N 3 /213. BD*( 1) C 2 - C 5 1.46 1.32 0.039 5. BD ( 1) C 2 - N 3 /214. BD*( 1) N 3 - C 4 0.94 1.10 0.029 5. BD ( 1) C 2 - N 3 /215. BD*( 1) N 3 - C 13 0.85 1.11 0.027 5. BD ( 1) C 2 - N 3 /216. BD*( 1) C 4 - C 16 1.17 1.13 0.033 5. BD ( 1) C 2 - N 3 /219. BD*( 1) C 5 - C 10 1.23 1.35 0.036 5. BD ( 1) C 2 - N 3 /232. BD*( 1) C 13 - C 14 1.07 1.13 0.031 6. BD ( 1) C 2 - C 5 / 54. RY*( 2) C 1 0.68 1.47 0.028 6. BD ( 1) C 2 - C 5 / 74. RY*( 2) N 3 0.52 2.15 0.030 6. BD ( 1) C 2 - C 5 /144. RY*( 2) C 10 2.06 1.46 0.049 6. BD ( 1) C 2 - C 5 /208. BD*( 1) C 1 - C 2 3.63 1.26 0.060 6. BD ( 1) C 2 - C 5 /211. BD*( 1) C 1 - H 25 2.17 1.16 0.045 6. BD ( 1) C 2 - C 5 /212. BD*( 1) C 2 - N 3 1.38 1.12 0.035 6. BD ( 1) C 2 - C 5 /214. BD*( 1) N 3 - C 4 1.54 1.03 0.036 6. BD ( 1) C 2 - C 5 /219. BD*( 1) C 5 - C 10 2.90 1.28 0.055 6. BD ( 1) C 2 - C 5 /221. BD*( 1) C 5 - H 12 1.22 1.16 0.034 6. BD ( 1) C 2 - C 5 /231. BD*( 1) C 10 - H 11 2.08 1.16 0.044 7. BD ( 1) N 3 - C 4 / 63. RY*( 1) C 2 0.58 1.79 0.029 7. BD ( 1) N 3 - C 4 / 65. RY*( 3) C 2 0.83 1.78 0.034 7. BD ( 1) N 3 - C 4 /155. RY*( 1) C 13 1.45 1.78 0.046 7. BD ( 1) N 3 - C 4 /186. RY*( 2) C 16 0.60 1.79 0.030 7. BD ( 1) N 3 - C 4 /209. BD*( 2) C 1 - C 2 1.54 0.73 0.033 7. BD ( 1) N 3 - C 4 /212. BD*( 1) C 2 - N 3 0.98 1.13 0.030 7. BD ( 1) N 3 - C 4 /213. BD*( 1) C 2 - C 5 1.81 1.26 0.043 7. BD ( 1) N 3 - C 4 /215. BD*( 1) N 3 - C 13 0.58 1.05 0.022 7. BD ( 1) N 3 - C 4 /234. BD*( 1) C 13 - H 24 1.52 1.14 0.037 7. BD ( 1) N 3 - C 4 /240. BD*( 1) C 16 - H 20 1.19 1.15 0.033 8. BD ( 1) N 3 - C 13 / 63. RY*( 1) C 2 2.44 1.80 0.059 8. BD ( 1) N 3 - C 13 / 83. RY*( 1) C 4 1.27 1.80 0.043 8. BD ( 1) N 3 - C 13 /166. RY*( 2) C 14 0.61 1.79 0.030 8. BD ( 1) N 3 - C 13 /208. BD*( 1) C 1 - C 2 2.60 1.28 0.052 8. BD ( 1) N 3 - C 13 /212. BD*( 1) C 2 - N 3 1.06 1.14 0.031 8. BD ( 1) N 3 - C 13 /214. BD*( 1) N 3 - C 4 0.67 1.05 0.024 8. BD ( 1) N 3 - C 13 /217. BD*( 1) C 4 - H 17 1.41 1.16 0.036 8. BD ( 1) N 3 - C 13 /237. BD*( 1) C 14 - H 22 1.16 1.16 0.033 9. BD ( 1) C 4 - C 16 / 73. RY*( 1) N 3 0.71 1.57 0.030 9. BD ( 1) C 4 - C 16 /175. RY*( 1) O 15 0.54 1.74 0.027 9. BD ( 1) C 4 - C 16 /212. BD*( 1) C 2 - N 3 2.63 1.05 0.047 9. BD ( 1) C 4 - C 16 /217. BD*( 1) C 4 - H 17 0.68 1.07 0.024 9. BD ( 1) C 4 - C 16 /240. BD*( 1) C 16 - H 20 0.56 1.07 0.022 10. BD ( 1) C 4 - H 17 /188. RY*( 4) C 16 0.61 1.51 0.027 10. BD ( 1) C 4 - H 17 /215. BD*( 1) N 3 - C 13 3.18 0.87 0.047 10. BD ( 1) C 4 - H 17 /238. BD*( 1) O 15 - C 16 4.07 0.82 0.052 11. BD ( 1) C 4 - H 18 / 73. RY*( 1) N 3 0.80 1.46 0.031 11. BD ( 1) C 4 - H 18 /185. RY*( 1) C 16 0.78 1.38 0.029 11. BD ( 1) C 4 - H 18 /239. BD*( 1) C 16 - H 19 2.60 0.93 0.044 12. BD ( 1) C 5 - C 10 / 63. RY*( 1) C 2 1.00 1.78 0.038 12. BD ( 1) C 5 - C 10 / 64. RY*( 2) C 2 1.19 2.02 0.044 12. BD ( 1) C 5 - C 10 /123. RY*( 1) C 8 2.01 1.65 0.052 12. BD ( 1) C 5 - C 10 /212. BD*( 1) C 2 - N 3 4.27 1.13 0.062 12. BD ( 1) C 5 - C 10 /213. BD*( 1) C 2 - C 5 3.24 1.26 0.057 12. BD ( 1) C 5 - C 10 /221. BD*( 1) C 5 - H 12 1.30 1.16 0.035 12. BD ( 1) C 5 - C 10 /226. BD*( 1) O 7 - C 8 3.63 1.06 0.055 12. BD ( 1) C 5 - C 10 /229. BD*( 1) C 8 - C 10 2.58 1.26 0.051 12. BD ( 1) C 5 - C 10 /231. BD*( 1) C 10 - H 11 1.32 1.17 0.035 13. BD ( 2) C 5 - C 10 /128. RY*( 6) C 8 1.11 1.03 0.033 13. BD ( 2) C 5 - C 10 /209. BD*( 2) C 1 - C 2 18.63 0.28 0.067 13. BD ( 2) C 5 - C 10 /228. BD*( 2) C 8 - C 9 19.78 0.28 0.068 14. BD ( 1) C 5 - H 12 / 64. RY*( 2) C 2 1.29 1.85 0.044 14. BD ( 1) C 5 - H 12 /143. RY*( 1) C 10 1.13 1.77 0.040 14. BD ( 1) C 5 - H 12 /208. BD*( 1) C 1 - C 2 3.82 1.09 0.058 14. BD ( 1) C 5 - H 12 /213. BD*( 1) C 2 - C 5 0.96 1.09 0.029 14. BD ( 1) C 5 - H 12 /219. BD*( 1) C 5 - C 10 0.96 1.12 0.029 14. BD ( 1) C 5 - H 12 /229. BD*( 1) C 8 - C 10 3.81 1.09 0.058 15. BD ( 1) C 6 - O 7 /123. RY*( 1) C 8 1.58 1.78 0.047 15. BD ( 1) C 6 - O 7 /124. RY*( 2) C 8 0.94 2.04 0.039 15. BD ( 1) C 6 - O 7 /229. BD*( 1) C 8 - C 10 2.75 1.39 0.055 16. BD ( 1) C 6 - H 27 /113. RY*( 1) O 7 0.78 1.68 0.032 16. BD ( 1) C 6 - H 27 /226. BD*( 1) O 7 - C 8 3.44 0.90 0.050 17. BD ( 1) C 6 - H 28 /114. RY*( 2) O 7 0.70 1.59 0.030 18. BD ( 1) C 6 - H 29 /114. RY*( 2) O 7 0.69 1.59 0.030 19. BD ( 1) O 7 - C 8 /104. RY*( 2) C 6 1.48 1.64 0.044 19. BD ( 1) O 7 - C 8 /143. RY*( 1) C 10 0.66 2.14 0.034 19. BD ( 1) O 7 - C 8 /210. BD*( 1) C 1 - C 9 1.02 1.48 0.035 19. BD ( 1) O 7 - C 8 /219. BD*( 1) C 5 - C 10 1.41 1.48 0.041 19. BD ( 1) O 7 - C 8 /223. BD*( 1) C 6 - H 27 0.71 1.34 0.027 19. BD ( 1) O 7 - C 8 /227. BD*( 1) C 8 - C 9 0.72 1.45 0.029 19. BD ( 1) O 7 - C 8 /229. BD*( 1) C 8 - C 10 0.52 1.46 0.025 20. BD ( 1) C 8 - C 9 / 53. RY*( 1) C 1 0.76 1.99 0.035 20. BD ( 1) C 8 - C 9 / 54. RY*( 2) C 1 1.62 1.48 0.044 20. BD ( 1) C 8 - C 9 /143. RY*( 1) C 10 0.86 1.95 0.037 20. BD ( 1) C 8 - C 9 /144. RY*( 2) C 10 0.71 1.47 0.029 20. BD ( 1) C 8 - C 9 /210. BD*( 1) C 1 - C 9 2.77 1.29 0.054 20. BD ( 1) C 8 - C 9 /211. BD*( 1) C 1 - H 25 2.09 1.17 0.044 20. BD ( 1) C 8 - C 9 /229. BD*( 1) C 8 - C 10 3.73 1.27 0.062 20. BD ( 1) C 8 - C 9 /230. BD*( 1) C 9 - H 26 1.27 1.17 0.034 20. BD ( 1) C 8 - C 9 /231. BD*( 1) C 10 - H 11 2.00 1.18 0.043 21. BD ( 2) C 8 - C 9 / 56. RY*( 4) C 1 1.63 1.02 0.040 21. BD ( 2) C 8 - C 9 /114. RY*( 2) O 7 0.72 1.31 0.030 21. BD ( 2) C 8 - C 9 /146. RY*( 4) C 10 1.44 1.37 0.044 21. BD ( 2) C 8 - C 9 /209. BD*( 2) C 1 - C 2 20.72 0.29 0.070 21. BD ( 2) C 8 - C 9 /220. BD*( 2) C 5 - C 10 18.87 0.29 0.066 22. BD ( 1) C 8 - C 10 / 93. RY*( 1) C 5 1.26 1.97 0.045 22. BD ( 1) C 8 - C 10 / 94. RY*( 2) C 5 0.91 1.59 0.034 22. BD ( 1) C 8 - C 10 /113. RY*( 1) O 7 0.83 1.84 0.035 22. BD ( 1) C 8 - C 10 /134. RY*( 2) C 9 1.08 1.53 0.036 22. BD ( 1) C 8 - C 10 /219. BD*( 1) C 5 - C 10 2.47 1.29 0.050 22. BD ( 1) C 8 - C 10 /221. BD*( 1) C 5 - H 12 2.18 1.17 0.045 22. BD ( 1) C 8 - C 10 /222. BD*( 1) C 6 - O 7 2.83 0.99 0.047 22. BD ( 1) C 8 - C 10 /227. BD*( 1) C 8 - C 9 3.57 1.26 0.060 22. BD ( 1) C 8 - C 10 /230. BD*( 1) C 9 - H 26 2.38 1.16 0.047 22. BD ( 1) C 8 - C 10 /231. BD*( 1) C 10 - H 11 1.15 1.17 0.033 23. BD ( 1) C 9 - H 26 / 53. RY*( 1) C 1 1.25 1.81 0.043 23. BD ( 1) C 9 - H 26 /123. RY*( 1) C 8 0.80 1.49 0.031 23. BD ( 1) C 9 - H 26 /208. BD*( 1) C 1 - C 2 3.90 1.10 0.058 23. BD ( 1) C 9 - H 26 /210. BD*( 1) C 1 - C 9 1.07 1.12 0.031 23. BD ( 1) C 9 - H 26 /227. BD*( 1) C 8 - C 9 0.84 1.09 0.027 23. BD ( 1) C 9 - H 26 /229. BD*( 1) C 8 - C 10 3.71 1.10 0.057 24. BD ( 1) C 10 - H 11 / 93. RY*( 1) C 5 1.04 1.79 0.039 24. BD ( 1) C 10 - H 11 /124. RY*( 2) C 8 0.53 1.74 0.027 24. BD ( 1) C 10 - H 11 /213. BD*( 1) C 2 - C 5 4.00 1.08 0.059 24. BD ( 1) C 10 - H 11 /219. BD*( 1) C 5 - C 10 1.07 1.11 0.031 24. BD ( 1) C 10 - H 11 /226. BD*( 1) O 7 - C 8 0.94 0.89 0.026 24. BD ( 1) C 10 - H 11 /227. BD*( 1) C 8 - C 9 4.22 1.08 0.060 24. BD ( 1) C 10 - H 11 /229. BD*( 1) C 8 - C 10 0.74 1.09 0.025 25. BD ( 1) C 13 - C 14 / 73. RY*( 1) N 3 0.68 1.57 0.029 25. BD ( 1) C 13 - C 14 /175. RY*( 1) O 15 0.55 1.73 0.028 25. BD ( 1) C 13 - C 14 /212. BD*( 1) C 2 - N 3 2.83 1.05 0.049 25. BD ( 1) C 13 - C 14 /234. BD*( 1) C 13 - H 24 0.72 1.06 0.025 25. BD ( 1) C 13 - C 14 /237. BD*( 1) C 14 - H 22 0.55 1.07 0.022 26. BD ( 1) C 13 - H 23 /165. RY*( 1) C 14 0.80 1.38 0.030 26. BD ( 1) C 13 - H 23 /236. BD*( 1) C 14 - H 21 2.53 0.94 0.044 27. BD ( 1) C 13 - H 24 / 75. RY*( 3) N 3 0.54 1.96 0.029 27. BD ( 1) C 13 - H 24 /168. RY*( 4) C 14 0.59 1.57 0.027 27. BD ( 1) C 13 - H 24 /214. BD*( 1) N 3 - C 4 3.47 0.86 0.049 27. BD ( 1) C 13 - H 24 /235. BD*( 1) C 14 - O 15 4.11 0.82 0.052 28. BD ( 1) C 14 - O 15 /185. RY*( 1) C 16 1.74 1.68 0.048 28. BD ( 1) C 14 - O 15 /189. RY*( 5) C 16 0.56 2.55 0.034 28. BD ( 1) C 14 - O 15 /234. BD*( 1) C 13 - H 24 1.15 1.24 0.034 28. BD ( 1) C 14 - O 15 /240. BD*( 1) C 16 - H 20 1.45 1.25 0.038 29. BD ( 1) C 14 - H 21 /155. RY*( 1) C 13 0.59 1.59 0.027 29. BD ( 1) C 14 - H 21 /175. RY*( 1) O 15 0.56 1.63 0.027 29. BD ( 1) C 14 - H 21 /233. BD*( 1) C 13 - H 23 2.71 0.93 0.045 30. BD ( 1) C 14 - H 22 /157. RY*( 3) C 13 0.52 1.32 0.023 30. BD ( 1) C 14 - H 22 /176. RY*( 2) O 15 0.71 1.66 0.031 30. BD ( 1) C 14 - H 22 /215. BD*( 1) N 3 - C 13 3.61 0.87 0.050 30. BD ( 1) C 14 - H 22 /238. BD*( 1) O 15 - C 16 3.12 0.82 0.045 31. BD ( 1) O 15 - C 16 /165. RY*( 1) C 14 1.77 1.67 0.049 31. BD ( 1) O 15 - C 16 /169. RY*( 5) C 14 0.56 2.51 0.034 31. BD ( 1) O 15 - C 16 /217. BD*( 1) C 4 - H 17 1.19 1.25 0.034 31. BD ( 1) O 15 - C 16 /237. BD*( 1) C 14 - H 22 1.45 1.25 0.038 32. BD ( 1) C 16 - H 19 / 83. RY*( 1) C 4 0.55 1.61 0.027 32. BD ( 1) C 16 - H 19 /175. RY*( 1) O 15 0.57 1.63 0.027 32. BD ( 1) C 16 - H 19 /218. BD*( 1) C 4 - H 18 2.73 0.94 0.045 33. BD ( 1) C 16 - H 20 / 85. RY*( 3) C 4 0.58 1.26 0.024 33. BD ( 1) C 16 - H 20 /176. RY*( 2) O 15 0.70 1.66 0.031 33. BD ( 1) C 16 - H 20 /214. BD*( 1) N 3 - C 4 3.64 0.86 0.050 33. BD ( 1) C 16 - H 20 /235. BD*( 1) C 14 - O 15 3.11 0.82 0.045 34. CR ( 1) C 1 / 63. RY*( 1) C 2 1.18 11.14 0.102 34. CR ( 1) C 1 / 64. RY*( 2) C 2 0.90 11.37 0.090 34. CR ( 1) C 1 /134. RY*( 2) C 9 1.65 10.88 0.120 34. CR ( 1) C 1 /212. BD*( 1) C 2 - N 3 0.85 10.48 0.085 34. CR ( 1) C 1 /213. BD*( 1) C 2 - C 5 0.90 10.61 0.088 34. CR ( 1) C 1 /227. BD*( 1) C 8 - C 9 0.85 10.61 0.085 34. CR ( 1) C 1 /230. BD*( 1) C 9 - H 26 0.66 10.51 0.074 35. CR ( 1) C 2 / 54. RY*( 2) C 1 1.34 10.86 0.108 35. CR ( 1) C 2 / 93. RY*( 1) C 5 0.52 11.36 0.069 35. CR ( 1) C 2 / 94. RY*( 2) C 5 1.01 10.98 0.094 35. CR ( 1) C 2 /208. BD*( 1) C 1 - C 2 0.61 10.65 0.072 35. CR ( 1) C 2 /210. BD*( 1) C 1 - C 9 0.70 10.67 0.077 35. CR ( 1) C 2 /211. BD*( 1) C 1 - H 25 0.63 10.54 0.073 35. CR ( 1) C 2 /213. BD*( 1) C 2 - C 5 0.51 10.64 0.066 35. CR ( 1) C 2 /214. BD*( 1) N 3 - C 4 0.70 10.42 0.077 35. CR ( 1) C 2 /215. BD*( 1) N 3 - C 13 0.69 10.43 0.076 35. CR ( 1) C 2 /219. BD*( 1) C 5 - C 10 0.66 10.67 0.075 35. CR ( 1) C 2 /221. BD*( 1) C 5 - H 12 0.67 10.55 0.075 36. CR ( 1) N 3 / 64. RY*( 2) C 2 1.42 15.50 0.133 36. CR ( 1) N 3 / 68. RY*( 6) C 2 0.54 15.47 0.081 36. CR ( 1) N 3 / 85. RY*( 3) C 4 0.86 14.91 0.101 36. CR ( 1) N 3 /156. RY*( 2) C 13 0.56 15.32 0.082 36. CR ( 1) N 3 /157. RY*( 3) C 13 0.97 14.98 0.108 36. CR ( 1) N 3 /213. BD*( 1) C 2 - C 5 0.61 14.74 0.086 37. CR ( 1) C 4 /188. RY*( 4) C 16 0.55 11.09 0.070 37. CR ( 1) C 4 /212. BD*( 1) C 2 - N 3 0.63 10.53 0.073 37. CR ( 1) C 4 /215. BD*( 1) N 3 - C 13 0.52 10.45 0.066 38. CR ( 1) C 5 / 63. RY*( 1) C 2 1.83 11.14 0.128 38. CR ( 1) C 5 /143. RY*( 1) C 10 0.66 11.30 0.077 38. CR ( 1) C 5 /144. RY*( 2) C 10 1.16 10.81 0.100 38. CR ( 1) C 5 /208. BD*( 1) C 1 - C 2 0.84 10.62 0.085 38. CR ( 1) C 5 /212. BD*( 1) C 2 - N 3 1.00 10.48 0.092 38. CR ( 1) C 5 /229. BD*( 1) C 8 - C 10 0.79 10.62 0.082 38. CR ( 1) C 5 /231. BD*( 1) C 10 - H 11 0.66 10.52 0.074 39. CR ( 1) C 6 /222. BD*( 1) C 6 - O 7 0.89 10.43 0.086 39. CR ( 1) C 6 /226. BD*( 1) O 7 - C 8 1.00 10.51 0.092 40. CR ( 1) O 7 /103. RY*( 1) C 6 0.88 20.12 0.119 40. CR ( 1) O 7 /123. RY*( 1) C 8 1.73 19.93 0.166 40. CR ( 1) O 7 /227. BD*( 1) C 8 - C 9 0.63 19.53 0.099 41. CR ( 1) C 8 /134. RY*( 2) C 9 0.98 10.95 0.092 41. CR ( 1) C 8 /144. RY*( 2) C 10 1.61 10.88 0.118 41. CR ( 1) C 8 /210. BD*( 1) C 1 - C 9 0.62 10.70 0.073 41. CR ( 1) C 8 /219. BD*( 1) C 5 - C 10 0.67 10.71 0.076 41. CR ( 1) C 8 /222. BD*( 1) C 6 - O 7 0.99 10.40 0.091 41. CR ( 1) C 8 /226. BD*( 1) O 7 - C 8 1.32 10.48 0.106 41. CR ( 1) C 8 /227. BD*( 1) C 8 - C 9 0.73 10.67 0.080 41. CR ( 1) C 8 /229. BD*( 1) C 8 - C 10 0.92 10.68 0.089 41. CR ( 1) C 8 /230. BD*( 1) C 9 - H 26 0.73 10.58 0.079 41. CR ( 1) C 8 /231. BD*( 1) C 10 - H 11 0.61 10.59 0.072 42. CR ( 1) C 9 / 54. RY*( 2) C 1 1.55 10.83 0.116 42. CR ( 1) C 9 /123. RY*( 1) C 8 2.25 11.01 0.141 42. CR ( 1) C 9 /208. BD*( 1) C 1 - C 2 0.88 10.62 0.087 42. CR ( 1) C 9 /211. BD*( 1) C 1 - H 25 0.63 10.51 0.073 42. CR ( 1) C 9 /226. BD*( 1) O 7 - C 8 1.00 10.42 0.092 42. CR ( 1) C 9 /229. BD*( 1) C 8 - C 10 0.88 10.62 0.087 43. CR ( 1) C 10 / 94. RY*( 2) C 5 1.61 10.94 0.118 43. CR ( 1) C 10 /124. RY*( 2) C 8 1.67 11.26 0.122 43. CR ( 1) C 10 /213. BD*( 1) C 2 - C 5 0.91 10.61 0.088 43. CR ( 1) C 10 /221. BD*( 1) C 5 - H 12 0.64 10.51 0.074 43. CR ( 1) C 10 /226. BD*( 1) O 7 - C 8 0.70 10.41 0.077 43. CR ( 1) C 10 /227. BD*( 1) C 8 - C 9 1.05 10.60 0.095 44. CR ( 1) C 13 /168. RY*( 4) C 14 0.52 11.15 0.068 44. CR ( 1) C 13 /212. BD*( 1) C 2 - N 3 0.67 10.53 0.076 44. CR ( 1) C 13 /214. BD*( 1) N 3 - C 4 0.54 10.43 0.067 45. CR ( 1) C 14 /235. BD*( 1) C 14 - O 15 0.91 10.42 0.087 45. CR ( 1) C 14 /238. BD*( 1) O 15 - C 16 0.83 10.42 0.083 46. CR ( 1) O 15 /165. RY*( 1) C 14 0.61 19.83 0.098 46. CR ( 1) O 15 /166. RY*( 2) C 14 0.78 20.04 0.112 46. CR ( 1) O 15 /185. RY*( 1) C 16 0.63 19.83 0.100 46. CR ( 1) O 15 /186. RY*( 2) C 16 0.77 20.04 0.111 47. CR ( 1) C 16 / 87. RY*( 5) C 4 0.78 11.51 0.084 47. CR ( 1) C 16 /235. BD*( 1) C 14 - O 15 0.83 10.42 0.083 47. CR ( 1) C 16 /238. BD*( 1) O 15 - C 16 0.91 10.42 0.087 48. LP ( 1) N 3 / 64. RY*( 2) C 2 0.65 1.60 0.030 48. LP ( 1) N 3 / 65. RY*( 3) C 2 1.36 1.34 0.040 48. LP ( 1) N 3 / 66. RY*( 4) C 2 0.69 1.90 0.034 48. LP ( 1) N 3 / 84. RY*( 2) C 4 1.00 1.61 0.037 48. LP ( 1) N 3 /156. RY*( 2) C 13 0.88 1.41 0.033 48. LP ( 1) N 3 /158. RY*( 4) C 13 0.69 1.82 0.033 48. LP ( 1) N 3 /208. BD*( 1) C 1 - C 2 1.06 0.84 0.028 48. LP ( 1) N 3 /209. BD*( 2) C 1 - C 2 15.93 0.30 0.065 48. LP ( 1) N 3 /213. BD*( 1) C 2 - C 5 3.87 0.83 0.053 48. LP ( 1) N 3 /216. BD*( 1) C 4 - C 16 1.41 0.64 0.028 48. LP ( 1) N 3 /217. BD*( 1) C 4 - H 17 0.78 0.71 0.022 48. LP ( 1) N 3 /218. BD*( 1) C 4 - H 18 7.40 0.69 0.066 48. LP ( 1) N 3 /232. BD*( 1) C 13 - C 14 1.55 0.64 0.029 48. LP ( 1) N 3 /233. BD*( 1) C 13 - H 23 7.92 0.69 0.068 48. LP ( 1) N 3 /234. BD*( 1) C 13 - H 24 0.85 0.71 0.023 49. LP ( 1) O 7 /103. RY*( 1) C 6 2.24 1.69 0.055 49. LP ( 1) O 7 /123. RY*( 1) C 8 2.58 1.51 0.056 49. LP ( 1) O 7 /124. RY*( 2) C 8 0.90 1.76 0.036 49. LP ( 1) O 7 /126. RY*( 4) C 8 0.84 2.39 0.040 49. LP ( 1) O 7 /223. BD*( 1) C 6 - H 27 1.87 0.99 0.039 49. LP ( 1) O 7 /224. BD*( 1) C 6 - H 28 1.30 0.97 0.032 49. LP ( 1) O 7 /225. BD*( 1) C 6 - H 29 1.26 0.97 0.031 49. LP ( 1) O 7 /227. BD*( 1) C 8 - C 9 7.45 1.11 0.081 49. LP ( 1) O 7 /229. BD*( 1) C 8 - C 10 0.62 1.12 0.024 50. LP ( 2) O 7 /105. RY*( 3) C 6 1.51 2.29 0.055 50. LP ( 2) O 7 /125. RY*( 3) C 8 2.27 2.27 0.067 50. LP ( 2) O 7 /224. BD*( 1) C 6 - H 28 5.65 0.73 0.059 50. LP ( 2) O 7 /225. BD*( 1) C 6 - H 29 5.71 0.73 0.060 50. LP ( 2) O 7 /228. BD*( 2) C 8 - C 9 29.16 0.34 0.095 51. LP ( 1) O 15 /165. RY*( 1) C 14 0.63 1.44 0.027 51. LP ( 1) O 15 /166. RY*( 2) C 14 1.74 1.65 0.048 51. LP ( 1) O 15 /185. RY*( 1) C 16 0.66 1.45 0.028 51. LP ( 1) O 15 /186. RY*( 2) C 16 1.72 1.66 0.048 51. LP ( 1) O 15 /216. BD*( 1) C 4 - C 16 1.40 0.95 0.032 51. LP ( 1) O 15 /232. BD*( 1) C 13 - C 14 1.40 0.95 0.033 51. LP ( 1) O 15 /236. BD*( 1) C 14 - H 21 1.14 1.00 0.030 51. LP ( 1) O 15 /237. BD*( 1) C 14 - H 22 1.48 1.02 0.035 51. LP ( 1) O 15 /239. BD*( 1) C 16 - H 19 1.13 1.00 0.030 51. LP ( 1) O 15 /240. BD*( 1) C 16 - H 20 1.47 1.02 0.035 52. LP ( 2) O 15 /167. RY*( 3) C 14 1.07 2.08 0.043 52. LP ( 2) O 15 /187. RY*( 3) C 16 1.07 2.06 0.043 52. LP ( 2) O 15 /216. BD*( 1) C 4 - C 16 5.81 0.67 0.056 52. LP ( 2) O 15 /217. BD*( 1) C 4 - H 17 0.55 0.74 0.018 52. LP ( 2) O 15 /232. BD*( 1) C 13 - C 14 5.92 0.67 0.057 52. LP ( 2) O 15 /234. BD*( 1) C 13 - H 24 0.55 0.73 0.018 52. LP ( 2) O 15 /236. BD*( 1) C 14 - H 21 6.10 0.72 0.060 52. LP ( 2) O 15 /239. BD*( 1) C 16 - H 19 6.13 0.72 0.060 209. BD*( 2) C 1 - C 2 / 55. RY*( 3) C 1 0.59 1.85 0.066 209. BD*( 2) C 1 - C 2 / 56. RY*( 4) C 1 1.61 0.73 0.069 209. BD*( 2) C 1 - C 2 / 66. RY*( 4) C 2 0.57 1.60 0.061 209. BD*( 2) C 1 - C 2 / 96. RY*( 4) C 5 0.53 1.19 0.051 209. BD*( 2) C 1 - C 2 /214. BD*( 1) N 3 - C 4 1.52 0.31 0.042 220. BD*( 2) C 5 - C 10 / 95. RY*( 3) C 5 1.31 1.39 0.091 220. BD*( 2) C 5 - C 10 /145. RY*( 3) C 10 1.32 1.45 0.093 228. BD*( 2) C 8 - C 9 / 56. RY*( 4) C 1 0.54 0.74 0.039 228. BD*( 2) C 8 - C 9 /127. RY*( 5) C 8 0.54 1.76 0.061 228. BD*( 2) C 8 - C 9 /128. RY*( 6) C 8 0.60 0.75 0.042 228. BD*( 2) C 8 - C 9 /136. RY*( 4) C 9 2.03 1.14 0.095 228. BD*( 2) C 8 - C 9 /146. RY*( 4) C 10 0.66 1.09 0.053 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C11H15NO2) 1. BD ( 1) C 1 - C 2 1.97481 -0.67869 213(g),210(g),215(v),221(v) 230(v),212(g),211(g),133(v) 134(v),94(v),73(v) 2. BD ( 2) C 1 - C 2 1.65813 -0.23599 220(v),228(v),214(v),96(v) 135(v),216(r) 3. BD ( 1) C 1 - C 9 1.97380 -0.68152 226(v),212(v),227(g),208(g) 63(v),124(v),230(g),211(g) 4. BD ( 1) C 1 - H 25 1.97957 -0.51014 213(v),227(v),64(v),133(v) 210(g),208(g) 5. BD ( 1) C 2 - N 3 1.98287 -0.74337 210(v),213(g),208(g),219(v) 216(v),232(v),214(g),53(v) 215(g),93(v),85(v) 6. BD ( 1) C 2 - C 5 1.97545 -0.67919 208(g),219(g),211(v),231(v) 144(v),214(v),212(g),221(g) 54(v),74(v) 7. BD ( 1) N 3 - C 4 1.97631 -0.68737 209(v),213(v),234(v),155(v) 240(v),212(g),65(v),186(v) 63(v),215(g) 8. BD ( 1) N 3 - C 13 1.98264 -0.69843 208(v),63(v),217(v),83(v) 237(v),212(g),214(g),166(v) 9. BD ( 1) C 4 - C 16 1.98942 -0.60923 212(v),73(v),217(g),240(g) 175(v) 10. BD ( 1) C 4 - H 17 1.97837 -0.50820 238(v),215(v),188(v) 11. BD ( 1) C 4 - H 18 1.98609 -0.49629 239(v),73(v),185(v) 12. BD ( 1) C 5 - C 10 1.97481 -0.68091 212(v),226(v),213(g),229(g) 123(v),231(g),221(g),64(v) 63(v) 13. BD ( 2) C 5 - C 10 1.71614 -0.23788 228(v),209(v),128(v) 14. BD ( 1) C 5 - H 12 1.97938 -0.51176 208(v),229(v),64(v),143(v) 213(g),219(g) 15. BD ( 1) C 6 - O 7 1.99328 -0.81130 229(v),123(v),124(v) 16. BD ( 1) C 6 - H 27 1.99091 -0.52185 226(v),113(v) 17. BD ( 1) C 6 - H 28 1.99599 -0.52443 114(v) 18. BD ( 1) C 6 - H 29 1.99601 -0.52436 114(v) 19. BD ( 1) O 7 - C 8 1.99144 -0.87659 104(v),219(v),210(v),227(g) 223(v),143(v),229(g) 20. BD ( 1) C 8 - C 9 1.98029 -0.69282 229(g),210(g),211(v),231(v) 54(v),230(g),143(v),53(v) 144(v) 21. BD ( 2) C 8 - C 9 1.66038 -0.24367 209(v),220(v),56(v),146(v) 114(v) 22. BD ( 1) C 8 - C 10 1.97496 -0.68457 227(g),222(v),219(g),230(v) 221(v),93(v),231(g),134(v) 94(v),113(v) 23. BD ( 1) C 9 - H 26 1.97880 -0.51798 208(v),229(v),53(v),210(g) 227(g),123(v) 24. BD ( 1) C 10 - H 11 1.97919 -0.50672 227(v),213(v),219(g),93(v) 226(v),229(g),124(v) 25. BD ( 1) C 13 - C 14 1.98851 -0.60775 212(v),234(g),73(v),237(g) 175(v) 26. BD ( 1) C 13 - H 23 1.98571 -0.49895 236(v),165(v) 27. BD ( 1) C 13 - H 24 1.97800 -0.50539 235(v),214(v),168(v),75(v) 28. BD ( 1) C 14 - O 15 1.99031 -0.78784 185(v),240(v),234(v),189(v) 29. BD ( 1) C 14 - H 21 1.98789 -0.50306 233(v),155(v),175(v) 30. BD ( 1) C 14 - H 22 1.98200 -0.50725 215(v),238(v),176(v),157(v) 31. BD ( 1) O 15 - C 16 1.99018 -0.78723 165(v),237(v),217(v),169(v) 32. BD ( 1) C 16 - H 19 1.98775 -0.50362 218(v),175(v),83(v) 33. BD ( 1) C 16 - H 20 1.98173 -0.50774 214(v),235(v),176(v),85(v) 34. CR ( 1) C 1 1.99905 -10.03460 134(v),63(v),213(v),64(v) 212(v),227(v),230(v) 35. CR ( 1) C 2 1.99898 -10.06777 54(v),94(v),214(v),210(v) 215(v),221(v),219(v),211(v) 208(g),93(v),213(g) 36. CR ( 1) N 3 1.99936 -14.16363 64(v),157(v),85(v),213(v) 156(v),68(v) 37. CR ( 1) C 4 1.99931 -10.08370 212(v),188(v),215(v) 38. CR ( 1) C 5 1.99904 -10.03448 63(v),144(v),212(v),208(v) 229(v),231(v),143(v) 39. CR ( 1) C 6 1.99943 -10.12794 226(v),222(g) 40. CR ( 1) O 7 1.99975 -18.96318 123(v),103(v),227(v) 41. CR ( 1) C 8 1.99877 -10.10132 144(v),226(g),222(v),134(v) 229(g),227(g),230(v),219(v) 210(v),231(v) 42. CR ( 1) C 9 1.99902 -10.03746 123(v),54(v),226(v),208(v) 229(v),211(v) 43. CR ( 1) C 10 1.99904 -10.03220 124(v),94(v),227(v),213(v) 226(v),221(v) 44. CR ( 1) C 13 1.99934 -10.08212 212(v),214(v),168(v) 45. CR ( 1) C 14 1.99927 -10.11039 235(g),238(v) 46. CR ( 1) O 15 1.99981 -18.93976 166(v),186(v),185(v),165(v) 47. CR ( 1) C 16 1.99926 -10.11042 238(g),235(v),87(v) 48. LP ( 1) N 3 1.82878 -0.25583 209(v),233(v),218(v),213(v) 232(v),216(v),65(v),208(v) 84(v),156(v),234(v),217(v) 158(v),66(v),64(v) 49. LP ( 1) O 7 1.96340 -0.53525 227(v),123(v),103(v),223(v) 224(v),225(v),124(v),126(v) 229(v) 50. LP ( 2) O 7 1.84856 -0.29700 228(v),225(v),224(v),125(v) 105(v) 51. LP ( 1) O 15 1.96715 -0.55797 166(v),186(v),237(v),240(v) 232(v),216(v),236(v),239(v) 185(v),165(v) 52. LP ( 2) O 15 1.91912 -0.27914 239(v),236(v),232(v),216(v) 187(v),167(v),234(r),217(r) 53. RY*( 1) C 1 0.00471 1.29402 54. RY*( 2) C 1 0.00305 0.79074 55. RY*( 3) C 1 0.00072 1.89827 56. RY*( 4) C 1 0.00055 0.77925 57. RY*( 5) C 1 0.00043 1.12362 58. RY*( 6) C 1 0.00009 2.39088 59. RY*( 7) C 1 0.00004 3.28031 60. RY*( 8) C 1 0.00004 2.27546 61. RY*( 9) C 1 0.00002 2.53815 62. RY*( 10) C 1 0.00001 2.44292 63. RY*( 1) C 2 0.00588 1.10084 64. RY*( 2) C 2 0.00470 1.33922 65. RY*( 3) C 2 0.00279 1.08829 66. RY*( 4) C 2 0.00121 1.64702 67. RY*( 5) C 2 0.00065 1.93004 68. RY*( 6) C 2 0.00064 1.30470 69. RY*( 7) C 2 0.00016 2.25215 70. RY*( 8) C 2 0.00009 2.29739 71. RY*( 9) C 2 0.00008 3.85404 72. RY*( 10) C 2 0.00002 2.64693 73. RY*( 1) N 3 0.00705 0.95920 74. RY*( 2) N 3 0.00192 1.46618 75. RY*( 3) N 3 0.00112 1.45410 76. RY*( 4) N 3 0.00048 2.13490 77. RY*( 5) N 3 0.00041 2.03647 78. RY*( 6) N 3 0.00030 2.01966 79. RY*( 7) N 3 0.00019 2.17354 80. RY*( 8) N 3 0.00007 2.09834 81. RY*( 9) N 3 0.00003 3.80098 82. RY*( 10) N 3 0.00003 2.19270 83. RY*( 1) C 4 0.00387 1.10655 84. RY*( 2) C 4 0.00213 1.35523 85. RY*( 3) C 4 0.00140 0.74865 86. RY*( 4) C 4 0.00072 1.59754 87. RY*( 5) C 4 0.00060 1.40150 88. RY*( 6) C 4 0.00025 1.84985 89. RY*( 7) C 4 0.00018 2.10974 90. RY*( 8) C 4 0.00012 2.20522 91. RY*( 9) C 4 0.00002 2.07650 92. RY*( 10) C 4 0.00000 4.05797 93. RY*( 1) C 5 0.00398 1.28748 94. RY*( 2) C 5 0.00246 0.91025 95. RY*( 3) C 5 0.00076 1.43693 96. RY*( 4) C 5 0.00068 1.23870 97. RY*( 5) C 5 0.00031 1.13062 98. RY*( 6) C 5 0.00009 2.51617 99. RY*( 7) C 5 0.00004 3.32432 100. RY*( 8) C 5 0.00004 2.22278 101. RY*( 9) C 5 0.00002 2.51977 102. RY*( 10) C 5 0.00001 2.34533 103. RY*( 1) C 6 0.00235 1.15749 104. RY*( 2) C 6 0.00163 0.76708 105. RY*( 3) C 6 0.00155 1.99378 106. RY*( 4) C 6 0.00039 1.67804 107. RY*( 5) C 6 0.00027 0.61092 108. RY*( 6) C 6 0.00003 2.01923 109. RY*( 7) C 6 0.00000 1.92777 110. RY*( 8) C 6 0.00000 1.13918 111. RY*( 9) C 6 0.00000 4.06102 112. RY*( 10) C 6 0.00000 2.09047 113. RY*( 1) O 7 0.00273 1.15678 114. RY*( 2) O 7 0.00239 1.06335 115. RY*( 3) O 7 0.00058 1.75280 116. RY*( 4) O 7 0.00026 2.00678 117. RY*( 5) O 7 0.00016 2.09116 118. RY*( 6) O 7 0.00008 2.89319 119. RY*( 7) O 7 0.00004 3.14313 120. RY*( 8) O 7 0.00001 1.96216 121. RY*( 9) O 7 0.00001 2.34991 122. RY*( 10) O 7 0.00001 2.18873 123. RY*( 1) C 8 0.00710 0.96999 124. RY*( 2) C 8 0.00450 1.22844 125. RY*( 3) C 8 0.00218 1.96943 126. RY*( 4) C 8 0.00160 1.85854 127. RY*( 5) C 8 0.00074 1.80222 128. RY*( 6) C 8 0.00053 0.78984 129. RY*( 7) C 8 0.00025 2.02983 130. RY*( 8) C 8 0.00015 2.01875 131. RY*( 9) C 8 0.00008 3.72913 132. RY*( 10) C 8 0.00001 2.54728 133. RY*( 1) C 9 0.00373 1.28071 134. RY*( 2) C 9 0.00273 0.84808 135. RY*( 3) C 9 0.00077 1.44248 136. RY*( 4) C 9 0.00057 1.18293 137. RY*( 5) C 9 0.00037 1.19126 138. RY*( 6) C 9 0.00008 2.38525 139. RY*( 7) C 9 0.00004 3.66419 140. RY*( 8) C 9 0.00004 2.24522 141. RY*( 9) C 9 0.00003 1.83281 142. RY*( 10) C 9 0.00001 2.76956 143. RY*( 1) C 10 0.00483 1.26187 144. RY*( 2) C 10 0.00334 0.77657 145. RY*( 3) C 10 0.00067 1.49270 146. RY*( 4) C 10 0.00059 1.12744 147. RY*( 5) C 10 0.00047 1.17623 148. RY*( 6) C 10 0.00010 2.36623 149. RY*( 7) C 10 0.00003 4.12995 150. RY*( 8) C 10 0.00003 1.87604 151. RY*( 9) C 10 0.00003 2.30756 152. RY*( 10) C 10 0.00002 2.23785 153. RY*( 1) H 11 0.00125 0.58413 154. RY*( 1) H 12 0.00091 0.63933 155. RY*( 1) C 13 0.00410 1.09095 156. RY*( 2) C 13 0.00243 1.15256 157. RY*( 3) C 13 0.00138 0.81665 158. RY*( 4) C 13 0.00097 1.56588 159. RY*( 5) C 13 0.00055 1.70471 160. RY*( 6) C 13 0.00028 1.76590 161. RY*( 7) C 13 0.00018 2.11009 162. RY*( 8) C 13 0.00009 2.24386 163. RY*( 9) C 13 0.00002 2.09680 164. RY*( 10) C 13 0.00001 4.07595 165. RY*( 1) C 14 0.00400 0.88580 166. RY*( 2) C 14 0.00357 1.09649 167. RY*( 3) C 14 0.00191 1.79871 168. RY*( 4) C 14 0.00097 1.06846 169. RY*( 5) C 14 0.00068 1.72222 170. RY*( 6) C 14 0.00028 1.55413 171. RY*( 7) C 14 0.00017 2.06104 172. RY*( 8) C 14 0.00011 2.16624 173. RY*( 9) C 14 0.00001 2.02874 174. RY*( 10) C 14 0.00001 3.92544 175. RY*( 1) O 15 0.00294 1.12681 176. RY*( 2) O 15 0.00213 1.14863 177. RY*( 3) O 15 0.00062 1.68953 178. RY*( 4) O 15 0.00035 1.79114 179. RY*( 5) O 15 0.00014 2.11774 180. RY*( 6) O 15 0.00006 2.14876 181. RY*( 7) O 15 0.00003 2.41005 182. RY*( 8) O 15 0.00000 3.52629 183. RY*( 9) O 15 0.00000 2.10302 184. RY*( 10) O 15 0.00001 2.07782 185. RY*( 1) C 16 0.00395 0.88819 186. RY*( 2) C 16 0.00355 1.10407 187. RY*( 3) C 16 0.00191 1.78468 188. RY*( 4) C 16 0.00100 1.00454 189. RY*( 5) C 16 0.00070 1.75898 190. RY*( 6) C 16 0.00028 1.58823 191. RY*( 7) C 16 0.00017 2.09363 192. RY*( 8) C 16 0.00010 2.12823 193. RY*( 9) C 16 0.00001 3.93215 194. RY*( 10) C 16 0.00001 2.00960 195. RY*( 1) H 17 0.00126 0.68663 196. RY*( 1) H 18 0.00424 0.66079 197. RY*( 1) H 19 0.00319 0.65933 198. RY*( 1) H 20 0.00105 0.61466 199. RY*( 1) H 21 0.00314 0.66061 200. RY*( 1) H 22 0.00107 0.61518 201. RY*( 1) H 23 0.00422 0.68381 202. RY*( 1) H 24 0.00157 0.66345 203. RY*( 1) H 25 0.00109 0.61169 204. RY*( 1) H 26 0.00089 0.63016 205. RY*( 1) H 27 0.00055 0.59856 206. RY*( 1) H 28 0.00198 0.65111 207. RY*( 1) H 29 0.00195 0.65026 208. BD*( 1) C 1 - C 2 0.02311 0.58064 209. BD*( 2) C 1 - C 2 0.39150 0.04441 220(v),228(v),56(g),214(v) 55(g),66(g),96(v) 210. BD*( 1) C 1 - C 9 0.01267 0.59906 211. BD*( 1) C 1 - H 25 0.01237 0.47667 212. BD*( 1) C 2 - N 3 0.02994 0.44542 213. BD*( 1) C 2 - C 5 0.02606 0.57557 214. BD*( 1) N 3 - C 4 0.02586 0.35222 215. BD*( 1) N 3 - C 13 0.02262 0.36421 216. BD*( 1) C 4 - C 16 0.02723 0.38791 217. BD*( 1) C 4 - H 17 0.01167 0.45815 218. BD*( 1) C 4 - H 18 0.03277 0.43679 219. BD*( 1) C 5 - C 10 0.01219 0.60424 220. BD*( 2) C 5 - C 10 0.35324 0.04638 209(v),228(v),145(g),95(g) 221. BD*( 1) C 5 - H 12 0.01251 0.48117 222. BD*( 1) C 6 - O 7 0.00773 0.30123 223. BD*( 1) C 6 - H 27 0.00794 0.45856 224. BD*( 1) C 6 - H 28 0.02105 0.43104 225. BD*( 1) C 6 - H 29 0.02096 0.43139 226. BD*( 1) O 7 - C 8 0.02951 0.37829 227. BD*( 1) C 8 - C 9 0.02851 0.57178 228. BD*( 2) C 8 - C 9 0.41184 0.03972 209(v),220(v),136(g),146(v) 128(g),56(v),127(g) 229. BD*( 1) C 8 - C 10 0.02213 0.58053 230. BD*( 1) C 9 - H 26 0.01258 0.47639 231. BD*( 1) C 10 - H 11 0.01185 0.48418 232. BD*( 1) C 13 - C 14 0.02761 0.38914 233. BD*( 1) C 13 - H 23 0.03499 0.43008 234. BD*( 1) C 13 - H 24 0.01293 0.45176 235. BD*( 1) C 14 - O 15 0.01981 0.31339 236. BD*( 1) C 14 - H 21 0.03027 0.43959 237. BD*( 1) C 14 - H 22 0.01350 0.46497 238. BD*( 1) O 15 - C 16 0.02022 0.31301 239. BD*( 1) C 16 - H 19 0.03052 0.43800 240. BD*( 1) C 16 - H 20 0.01344 0.46455 ------------------------------- Total Lewis 102.05757 ( 98.1323%) Valence non-Lewis 1.77111 ( 1.7030%) Rydberg non-Lewis 0.17132 ( 0.1647%) ------------------------------- Total unit 1 104.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C11H15N1O2\HILL\12-May-2021\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\4- (4-Methoxyphenyl)-morpholine\\0,1\C\C,1,1.403081355\N,2,1.421818163,1, 119.4623954\C,3,1.469400858,2,116.1120013,1,60.00007033,0\C,2,1.406439 394,1,117.494319,3,-178.1985359,0\C,1,4.231117812,2,119.82678,5,0.3854 3504,0\O,6,1.416252727,5,29.04405985,4,-160.6240711,0\C,7,1.369769586, 6,117.9998393,5,-0.04092681,0\C,1,1.394349982,2,121.7652613,8,0.560741 52,0\C,5,1.391734621,2,121.1096133,9,0.60308387,0\H,10,1.085828597,5,1 20.7262348,8,-179.2331133,0\H,5,1.084569797,2,120.3677716,10,-179.5905 276,0\C,3,1.460031138,2,117.3754807,4,134.3110013,0\C,13,1.528614536,3 ,109.4347039,12,179.0019537,0\O,14,1.420590237,13,111.5759753,12,-127. 9336937,0\C,4,1.526510701,3,109.7552917,15,27.07055231,0\H,4,1.0932243 2,3,109.6477345,16,120.3728205,0\H,4,1.105712904,3,110.9518374,16,-120 .7842117,0\H,16,1.10272371,4,109.4658293,15,121.9666466,0\H,16,1.09436 824,4,110.5610464,15,-118.1493249,0\H,14,1.102449246,13,109.3500956,15 ,-122.0927589,0\H,14,1.094314216,13,110.4516273,15,118.1977594,0\H,13, 1.106511251,3,112.1954162,14,120.8310701,0\H,13,1.095400055,3,109.0807 787,14,-119.5587945,0\H,1,1.086310879,2,119.3389288,9,-178.6102282,0\H ,9,1.084287552,1,118.9899684,8,-178.7974715,0\H,6,1.091854098,7,106.01 30613,26,-179.9053812,0\H,6,1.098790851,7,111.7134737,27,118.8167707,0 \H,6,1.098743709,7,111.7242843,27,-118.8165104,0\\Version=ES64L-G16Rev C.01\State=1-A\HF=-633.3656386\RMSD=2.614e-09\Dipole=-0.0767275,-0.040 1249,-0.6448661\Quadrupole=-3.5685357,-2.3799711,5.9485068,-0.1123374, -0.8618681,-2.3785272\PG=C01 [X(C11H15N1O2)]\\@ The archive entry for this job was punched. When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 6 minutes 13.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 31.6 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed May 12 15:23:51 2021.