Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/535901/Gau-24938.inp" -scrdir="/scratch/webmo-13362/535901/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 24939. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 21-Oct-2020 ****************************************** %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 rerun check ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 O 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 H 12 B12 11 A11 6 D10 0 H 12 B13 11 A12 6 D11 0 H 12 B14 11 A13 6 D12 0 H 5 B15 4 A14 3 D13 0 H 4 B16 3 A15 8 D14 0 C 2 B17 3 A16 4 D15 0 C 18 B18 2 A17 3 D16 0 O 19 B19 18 A18 2 D17 0 C 1 B20 2 A19 3 D18 0 H 21 B21 1 A20 2 D19 0 H 21 B22 1 A21 2 D20 0 H 19 B23 20 A22 21 D21 0 H 19 B24 20 A23 21 D22 0 H 18 B25 19 A24 20 D23 0 H 18 B26 19 A25 20 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.46149 B2 1.41418 B3 1.40595 B4 1.3948 B5 1.39896 B6 1.39801 B7 1.39113 B8 1.08442 B9 1.08589 B10 1.37113 B11 1.41557 B12 1.09194 B13 1.09893 B14 1.09901 B15 1.08443 B16 1.0859 B17 1.46758 B18 1.53324 B19 1.42357 B20 1.53291 B21 1.09509 B22 1.10261 B23 1.09516 B24 1.10332 B25 1.09884 B26 1.09186 B27 1.09941 B28 1.09323 A1 120.44236 A2 119.80494 A3 121.97668 A4 120.16349 A5 118.68844 A6 120.86613 A7 118.10309 A8 118.60258 A9 125.09411 A10 117.87407 A11 106.05182 A12 111.74659 A13 111.7396 A14 118.77962 A15 119.57788 A16 119.32702 A17 111.14481 A18 111.18375 A19 112.22191 A20 111.0981 A21 110.58012 A22 106.24514 A23 110.12498 A24 108.95239 A25 110.05887 A26 107.51278 A27 109.97565 D1 167.48905 D2 -178.07459 D3 1.25836 D4 -0.37627 D5 -0.78333 D6 -178.11681 D7 -179.69886 D8 179.58321 D9 -0.24052 D10 179.69391 D11 -61.47391 D12 60.8628 D13 179.93838 D14 177.27809 D15 -49.81673 D16 -93.56761 D17 -55.80204 D18 92.74409 D19 173.17775 D20 -66.24275 D21 179.704 D22 -62.8981 D23 63.75639 D24 -178.1333 D25 -148.7568 D26 -32.24527 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.461494 3 6 0 1.219223 0.000000 2.178020 4 6 0 1.218259 0.264279 3.558912 5 6 0 2.397459 0.314609 4.302157 6 6 0 3.632984 0.125266 3.673896 7 6 0 3.655444 -0.121134 2.297949 8 6 0 2.474339 -0.193907 1.566559 9 1 0 2.542169 -0.417955 0.507708 10 1 0 4.614908 -0.272821 1.812587 11 8 0 4.850879 0.161662 4.302710 12 6 0 4.869369 0.414720 5.695357 13 1 0 5.920121 0.395487 5.991800 14 1 0 4.444930 1.399416 5.935921 15 1 0 4.322314 -0.355851 6.256403 16 1 0 2.336493 0.523659 5.364493 17 1 0 0.278961 0.464543 4.065667 18 6 0 -1.135370 -0.775462 1.974714 19 6 0 -1.174297 -2.176533 1.353179 20 8 0 -1.204144 -2.108008 -0.068429 21 6 0 -0.067937 -1.417430 -0.579740 22 1 0 -0.188266 -1.392900 -1.667921 23 1 0 0.851044 -1.978141 -0.341358 24 1 0 -2.080019 -2.714231 1.653069 25 1 0 -0.295703 -2.754400 1.687020 26 1 0 -2.063887 -0.246022 1.719779 27 1 0 -1.079502 -0.849800 3.062611 28 1 0 -0.896399 0.543802 -0.330833 29 1 0 0.868998 0.548197 -0.373471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461494 0.000000 3 C 2.496052 1.414183 0.000000 4 C 3.770923 2.439911 1.405955 0.000000 5 C 4.935113 3.730437 2.449322 1.394797 0.000000 6 C 5.168343 4.255465 2.842460 2.421454 1.398958 7 C 4.319434 3.751880 2.442177 2.771000 2.406085 8 C 2.934972 2.484149 1.409539 2.399405 2.783522 9 H 2.625848 2.747184 2.171363 3.395296 3.867226 10 H 4.965610 4.636278 3.426171 3.856857 3.385278 11 O 6.486176 5.624026 4.210626 3.709405 2.458182 12 C 7.504654 6.465937 5.085982 4.232922 2.839254 13 H 8.432432 7.465114 6.066282 5.295627 3.907759 14 H 7.546584 6.460361 5.146394 4.165346 2.835159 15 H 7.612595 6.465306 5.137024 4.158867 2.823767 16 H 5.874624 4.578955 3.417035 2.139590 1.084425 17 H 4.101617 2.659950 2.159422 1.085903 2.136923 18 C 2.406221 1.467583 2.487324 3.021641 4.368767 19 C 2.819107 2.475481 3.338652 4.067819 5.259250 20 O 2.428651 2.869551 3.919558 4.965218 6.159760 21 C 1.532913 2.486033 3.357250 4.648752 5.736816 22 H 2.181186 3.430575 4.325789 5.660772 6.726320 23 H 2.180331 2.808486 3.224262 4.513912 5.404659 24 H 3.798179 3.424942 4.304372 4.835536 6.019913 25 H 3.243485 2.779392 3.181635 3.861151 4.848802 26 H 2.697740 2.094486 3.324053 3.796749 5.185229 27 H 3.356646 2.109754 2.605532 2.601384 3.870605 28 H 1.099410 2.076460 3.326547 4.436218 5.689167 29 H 1.093233 2.103039 2.633113 3.958059 4.924658 6 7 8 9 10 6 C 0.000000 7 C 1.398015 0.000000 8 C 2.425942 1.391127 0.000000 9 H 3.392597 2.128955 1.084420 0.000000 10 H 2.141756 1.085890 2.156105 2.453573 0.000000 11 O 1.371131 2.351192 3.641550 4.479748 2.538734 12 C 2.387203 3.647346 4.811815 5.746383 3.951375 13 H 3.267522 4.363507 5.639464 6.492112 4.429000 14 H 2.720198 4.021219 5.051062 6.032316 4.452769 15 H 2.715878 4.021090 5.043399 6.018328 4.454212 16 H 2.167424 3.399865 3.867584 4.951496 4.294367 17 H 3.393827 3.855966 3.390985 4.308130 4.941711 18 C 5.141568 4.846083 3.678967 3.975451 5.774480 19 C 5.813257 5.333259 4.157991 4.197564 6.111470 20 O 6.510784 5.758733 4.457377 4.150069 6.384943 21 C 5.845523 4.881091 3.544966 2.999025 5.381673 22 H 6.741051 5.667417 4.357627 3.624797 6.036471 23 H 5.318437 4.275404 3.075505 2.452549 4.659857 24 H 6.692151 6.327366 5.205930 5.286716 7.127971 25 H 5.260678 4.787367 3.774092 3.860475 5.503462 26 H 6.034133 5.749837 4.541112 4.765967 6.679494 27 H 4.850974 4.851327 3.911286 4.453148 5.858479 28 H 6.060390 5.298293 3.937789 3.667680 5.969558 29 H 4.919315 3.917750 2.625177 2.123541 4.414155 11 12 13 14 15 11 O 0.000000 12 C 1.415573 0.000000 13 H 2.012704 1.091938 0.000000 14 H 2.089069 1.098929 1.785269 0.000000 15 H 2.089046 1.099009 1.785360 1.788492 0.000000 16 H 2.753282 2.556716 3.640375 2.353505 2.347877 17 H 4.588067 4.871366 5.961329 4.661237 4.671303 18 C 6.490989 7.163561 8.202930 7.180599 6.949478 19 C 7.104199 7.880038 8.857927 8.084841 7.587439 20 O 7.805226 8.744881 9.682407 8.959145 8.579935 21 C 7.108207 8.192107 9.073514 8.411566 8.193541 22 H 7.966057 9.114001 9.959018 9.331770 9.176911 23 H 6.491903 7.636403 8.452132 7.982991 7.629678 24 H 7.957934 8.626959 9.617545 8.822691 8.230584 25 H 6.467809 7.265539 8.190811 7.601378 6.925199 26 H 7.392681 8.019466 9.077780 7.927675 7.834321 27 H 6.142501 6.627174 7.689319 6.620743 6.294753 28 H 7.392357 8.341205 9.298528 8.278531 8.451983 29 H 6.153979 7.269901 8.127351 7.302074 7.529802 16 17 18 19 20 16 H 0.000000 17 H 2.433903 0.000000 18 C 5.023162 2.812477 0.000000 19 C 5.975561 4.055223 1.533239 0.000000 20 O 6.998459 5.090026 2.440254 1.423571 0.000000 21 C 6.699479 5.024138 2.841966 2.352965 1.424536 22 H 7.713783 6.045032 3.814056 3.273130 2.025281 23 H 6.404865 5.071080 3.279705 2.648173 2.077295 24 H 6.615450 4.635733 2.180514 1.095164 2.024405 25 H 5.585511 4.043488 2.168872 1.103316 2.079588 26 H 5.765388 3.390727 1.098837 2.156998 2.720999 27 H 4.342128 2.139870 1.091864 2.165956 3.376689 28 H 6.548949 4.551589 2.667042 3.211441 2.682473 29 H 5.922700 4.478960 3.359097 3.818446 3.383252 21 22 23 24 25 21 C 0.000000 22 H 1.095088 0.000000 23 H 1.102611 1.783940 0.000000 24 H 3.273469 4.043961 3.620870 0.000000 25 H 2.641508 3.622271 2.455997 1.785091 0.000000 26 H 3.262484 4.038538 3.968041 2.469162 3.069122 27 H 3.822589 4.844294 4.072735 2.542429 2.476710 28 H 2.143534 2.457655 3.068203 3.993946 3.912889 29 H 2.187255 2.561496 2.526606 4.842211 4.063163 26 27 28 29 26 H 0.000000 27 H 1.771089 0.000000 28 H 2.488345 3.673025 0.000000 29 H 3.689756 4.190192 1.765917 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 2.389851 0.833386 -1.010246 2 7 0 1.483387 -0.295177 -0.808671 3 6 0 0.128331 -0.074157 -0.469720 4 6 0 -0.790764 -1.136034 -0.535978 5 6 0 -2.144561 -0.960101 -0.250078 6 6 0 -2.632332 0.306091 0.090394 7 6 0 -1.736646 1.378143 0.144213 8 6 0 -0.383400 1.191417 -0.118643 9 1 0 0.276370 2.047851 -0.033849 10 1 0 -2.115882 2.359385 0.413473 11 8 0 -3.940718 0.594695 0.381658 12 6 0 -4.878944 -0.464119 0.331744 13 1 0 -5.843010 -0.026074 0.598245 14 1 0 -4.947144 -0.900595 -0.674478 15 1 0 -4.633635 -1.259535 1.049349 16 1 0 -2.808024 -1.815154 -0.318480 17 1 0 -0.451501 -2.120058 -0.845467 18 6 0 2.198947 -1.427391 -0.208783 19 6 0 2.949324 -0.998979 1.057795 20 8 0 3.836918 0.081140 0.789328 21 6 0 3.139894 1.210787 0.272262 22 1 0 3.898812 1.975128 0.074666 23 1 0 2.440040 1.599617 1.030395 24 1 0 3.568686 -1.816062 1.442699 25 1 0 2.224541 -0.709840 1.837792 26 1 0 2.923685 -1.810094 -0.940723 27 1 0 1.500289 -2.233405 0.024424 28 1 0 3.134231 0.529965 -1.760270 29 1 0 1.841039 1.684166 -1.422723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9894089 0.3232914 0.3023044 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 0.4173511460D+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 **** 3 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 **** 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 0.3047524880D+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 **** 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 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 **** 10 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 **** 11 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 **** 12 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 **** 13 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 **** 14 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 **** 15 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 **** 16 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 **** 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 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 **** 19 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 **** 20 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 **** 21 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 **** 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 895.4699199544 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= 4.09D-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) = -633.361440947 A.U. after 13 cycles NFock= 13 Conv=0.68D-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 -- -19.16879 -19.14621 -14.33949 -10.23609 -10.23400 Alpha occ. eigenvalues -- -10.22988 -10.22922 -10.21774 -10.21538 -10.21440 Alpha occ. eigenvalues -- -10.18354 -10.18195 -10.18144 -10.17925 -1.05401 Alpha occ. eigenvalues -- -1.03274 -0.93329 -0.83725 -0.77333 -0.75232 Alpha occ. eigenvalues -- -0.73974 -0.70454 -0.66535 -0.65680 -0.60585 Alpha occ. eigenvalues -- -0.59755 -0.56120 -0.53170 -0.51001 -0.48414 Alpha occ. eigenvalues -- -0.47503 -0.47074 -0.46384 -0.46154 -0.44810 Alpha occ. eigenvalues -- -0.43947 -0.42120 -0.41401 -0.40045 -0.39491 Alpha occ. eigenvalues -- -0.38382 -0.36998 -0.36732 -0.35982 -0.34591 Alpha occ. eigenvalues -- -0.32521 -0.31835 -0.30941 -0.27199 -0.24508 Alpha occ. eigenvalues -- -0.23912 -0.17547 Alpha virt. eigenvalues -- 0.00238 0.02697 0.08847 0.10383 0.11089 Alpha virt. eigenvalues -- 0.11285 0.12011 0.12926 0.14109 0.14632 Alpha virt. eigenvalues -- 0.14970 0.15595 0.15867 0.16556 0.16962 Alpha virt. eigenvalues -- 0.17410 0.18029 0.18759 0.19740 0.21178 Alpha virt. eigenvalues -- 0.22955 0.24041 0.24684 0.26015 0.26176 Alpha virt. eigenvalues -- 0.27082 0.28466 0.34288 0.35175 0.37359 Alpha virt. eigenvalues -- 0.38112 0.47872 0.48978 0.50959 0.52324 Alpha virt. eigenvalues -- 0.53235 0.54436 0.55340 0.55757 0.56241 Alpha virt. eigenvalues -- 0.56536 0.56912 0.57770 0.58583 0.58968 Alpha virt. eigenvalues -- 0.59824 0.61134 0.61978 0.62048 0.63582 Alpha virt. eigenvalues -- 0.63731 0.65702 0.66967 0.68525 0.72439 Alpha virt. eigenvalues -- 0.74128 0.75245 0.77278 0.78480 0.79839 Alpha virt. eigenvalues -- 0.82424 0.83083 0.83786 0.84991 0.85248 Alpha virt. eigenvalues -- 0.85764 0.86543 0.86835 0.88395 0.89209 Alpha virt. eigenvalues -- 0.90415 0.91333 0.92873 0.93437 0.93765 Alpha virt. eigenvalues -- 0.95012 0.96007 0.96509 0.97343 1.00061 Alpha virt. eigenvalues -- 1.03122 1.03957 1.04845 1.05569 1.09515 Alpha virt. eigenvalues -- 1.12655 1.14667 1.17193 1.17914 1.19536 Alpha virt. eigenvalues -- 1.22300 1.22789 1.27627 1.30175 1.32213 Alpha virt. eigenvalues -- 1.35049 1.36879 1.38278 1.40306 1.43146 Alpha virt. eigenvalues -- 1.43777 1.46702 1.47356 1.47658 1.50984 Alpha virt. eigenvalues -- 1.52679 1.53501 1.56330 1.61145 1.62683 Alpha virt. eigenvalues -- 1.64622 1.69747 1.70434 1.76908 1.81108 Alpha virt. eigenvalues -- 1.83413 1.83663 1.84231 1.85218 1.87194 Alpha virt. eigenvalues -- 1.89943 1.91345 1.94717 1.97305 1.98338 Alpha virt. eigenvalues -- 1.99021 1.99660 2.01699 2.04030 2.05210 Alpha virt. eigenvalues -- 2.05362 2.08192 2.09077 2.10367 2.11333 Alpha virt. eigenvalues -- 2.12028 2.12695 2.15283 2.15715 2.16748 Alpha virt. eigenvalues -- 2.23843 2.25150 2.25954 2.28430 2.29936 Alpha virt. eigenvalues -- 2.31898 2.33517 2.36278 2.36649 2.40510 Alpha virt. eigenvalues -- 2.42759 2.43545 2.47414 2.50520 2.53634 Alpha virt. eigenvalues -- 2.55740 2.59600 2.61604 2.63247 2.65504 Alpha virt. eigenvalues -- 2.69467 2.71280 2.73512 2.73882 2.76849 Alpha virt. eigenvalues -- 2.78284 2.80609 2.88129 2.93951 2.94247 Alpha virt. eigenvalues -- 2.99887 3.05950 3.22423 3.43593 3.92737 Alpha virt. eigenvalues -- 4.06371 4.11575 4.12186 4.12454 4.20287 Alpha virt. eigenvalues -- 4.23738 4.32508 4.36055 4.40457 4.46722 Alpha virt. eigenvalues -- 4.51324 4.55566 4.78746 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16879 -19.14621 -14.33949 -10.23609 -10.23400 1 1 C 1S 0.00000 0.00002 -0.00001 0.00002 0.00000 2 2S 0.00001 0.00016 0.00001 0.00002 0.00001 3 2PX -0.00001 0.00002 -0.00021 -0.00003 0.00001 4 2PY -0.00000 0.00002 -0.00026 -0.00001 0.00003 5 2PZ 0.00001 0.00004 0.00002 0.00001 0.00001 6 3S -0.00003 -0.00049 0.00037 0.00007 -0.00018 7 3PX 0.00004 0.00009 0.00012 0.00010 0.00008 8 3PY 0.00000 -0.00003 0.00016 -0.00011 -0.00007 9 3PZ -0.00003 -0.00038 0.00040 -0.00007 -0.00015 10 4XX 0.00001 0.00002 0.00004 0.00001 -0.00000 11 4YY 0.00000 -0.00001 0.00008 0.00002 0.00001 12 4ZZ 0.00001 -0.00003 -0.00001 0.00001 -0.00001 13 4XY 0.00000 0.00002 0.00014 0.00001 -0.00001 14 4XZ 0.00000 -0.00003 -0.00000 -0.00000 -0.00001 15 4YZ 0.00000 0.00002 -0.00004 0.00000 0.00001 16 2 N 1S 0.00001 -0.00002 0.99269 -0.00001 -0.00004 17 2S 0.00004 -0.00010 0.03486 -0.00002 -0.00018 18 2PX 0.00000 0.00001 0.00009 0.00002 -0.00000 19 2PY 0.00001 -0.00001 0.00025 0.00002 -0.00002 20 2PZ 0.00000 -0.00002 0.00067 0.00000 0.00000 21 3S -0.00046 0.00070 0.00309 0.00023 0.00229 22 3PX 0.00020 0.00008 0.00004 -0.00026 -0.00088 23 3PY -0.00009 0.00011 -0.00042 -0.00017 0.00034 24 3PZ -0.00005 0.00026 -0.00052 0.00003 0.00021 25 4XX 0.00000 -0.00002 -0.00836 0.00001 -0.00003 26 4YY 0.00002 -0.00006 -0.00834 -0.00002 -0.00007 27 4ZZ 0.00002 -0.00005 -0.00826 -0.00002 -0.00007 28 4XY 0.00001 0.00000 0.00000 0.00000 -0.00001 29 4XZ 0.00001 0.00002 0.00001 -0.00000 -0.00003 30 4YZ -0.00000 0.00001 0.00003 -0.00000 0.00001 31 3 C 1S 0.00002 -0.00001 0.00003 -0.00002 -0.00036 32 2S 0.00008 -0.00001 0.00018 -0.00001 -0.00040 33 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0.77289 35 2PZ 0.60178 36 3S 0.38709 37 3PX 0.04097 38 3PY 0.10253 39 3PZ 0.35522 40 4XX 0.00714 41 4YY 0.00067 42 4ZZ -0.02293 43 4XY 0.01566 44 4XZ 0.01348 45 4YZ 0.00663 46 4 C 1S 1.99187 47 2S 0.70495 48 2PX 0.74606 49 2PY 0.73729 50 2PZ 0.60502 51 3S 0.51797 52 3PX 0.21428 53 3PY 0.23317 54 3PZ 0.42585 55 4XX 0.00152 56 4YY 0.00864 57 4ZZ -0.02229 58 4XY 0.01148 59 4XZ 0.00654 60 4YZ 0.00372 61 5 C 1S 1.99186 62 2S 0.70340 63 2PX 0.75058 64 2PY 0.73813 65 2PZ 0.60720 66 3S 0.50661 67 3PX 0.24012 68 3PY 0.20021 69 3PZ 0.45125 70 4XX 0.00388 71 4YY 0.00624 72 4ZZ -0.02278 73 4XY 0.01362 74 4XZ 0.00503 75 4YZ 0.00405 76 6 C 1S 1.99201 77 2S 0.71404 78 2PX 0.63544 79 2PY 0.78527 80 2PZ 0.61518 81 3S 0.38796 82 3PX 0.02749 83 3PY 0.08147 84 3PZ 0.35932 85 4XX 0.00873 86 4YY 0.00105 87 4ZZ -0.02338 88 4XY 0.02101 89 4XZ 0.01504 90 4YZ 0.00716 91 7 C 1S 1.99188 92 2S 0.70681 93 2PX 0.75507 94 2PY 0.73967 95 2PZ 0.59828 96 3S 0.52706 97 3PX 0.20844 98 3PY 0.21883 99 3PZ 0.42870 100 4XX 0.00135 101 4YY 0.00816 102 4ZZ -0.02260 103 4XY 0.01249 104 4XZ 0.00638 105 4YZ 0.00368 106 8 C 1S 1.99187 107 2S 0.70436 108 2PX 0.75257 109 2PY 0.73798 110 2PZ 0.59923 111 3S 0.51505 112 3PX 0.22182 113 3PY 0.21808 114 3PZ 0.44070 115 4XX 0.00382 116 4YY 0.00608 117 4ZZ -0.02266 118 4XY 0.01367 119 4XZ 0.00506 120 4YZ 0.00390 121 9 H 1S 0.53607 122 2S 0.34006 123 10 H 1S 0.53047 124 2S 0.33494 125 11 O 1S 1.99216 126 2S 0.88912 127 2PX 0.83385 128 2PY 0.98296 129 2PZ 1.11221 130 3S 1.02884 131 3PX 0.41487 132 3PY 0.56808 133 3PZ 0.68135 134 4XX 0.01236 135 4YY -0.00576 136 4ZZ -0.01511 137 4XY 0.00931 138 4XZ 0.00560 139 4YZ 0.00341 140 12 C 1S 1.99180 141 2S 0.68766 142 2PX 0.66634 143 2PY 0.65936 144 2PZ 0.74816 145 3S 0.57704 146 3PX 0.25830 147 3PY 0.23754 148 3PZ 0.33175 149 4XX 0.00657 150 4YY 0.00340 151 4ZZ 0.00511 152 4XY 0.01643 153 4XZ 0.00548 154 4YZ 0.01612 155 13 H 1S 0.53181 156 2S 0.30194 157 14 H 1S 0.53199 158 2S 0.32020 159 15 H 1S 0.53201 160 2S 0.32122 161 16 H 1S 0.53358 162 2S 0.33839 163 17 H 1S 0.53437 164 2S 0.33737 165 18 C 1S 1.99221 166 2S 0.68712 167 2PX 0.71769 168 2PY 0.66886 169 2PZ 0.70523 170 3S 0.55654 171 3PX 0.28718 172 3PY 0.24191 173 3PZ 0.26613 174 4XX -0.00069 175 4YY 0.00328 176 4ZZ -0.00213 177 4XY 0.01461 178 4XZ 0.01472 179 4YZ 0.01036 180 19 C 1S 1.99213 181 2S 0.69146 182 2PX 0.68568 183 2PY 0.64734 184 2PZ 0.71792 185 3S 0.53053 186 3PX 0.23659 187 3PY 0.21923 188 3PZ 0.26048 189 4XX -0.00015 190 4YY 0.00398 191 4ZZ -0.00130 192 4XY 0.01941 193 4XZ 0.01680 194 4YZ 0.01083 195 20 O 1S 1.99238 196 2S 0.89734 197 2PX 0.96548 198 2PY 0.83813 199 2PZ 1.10742 200 3S 0.99378 201 3PX 0.57324 202 3PY 0.41332 203 3PZ 0.67298 204 4XX -0.00495 205 4YY 0.00958 206 4ZZ -0.01126 207 4XY 0.01113 208 4XZ 0.00451 209 4YZ 0.00392 210 21 C 1S 1.99213 211 2S 0.69069 212 2PX 0.71038 213 2PY 0.63080 214 2PZ 0.71033 215 3S 0.53460 216 3PX 0.26416 217 3PY 0.20783 218 3PZ 0.24556 219 4XX 0.00005 220 4YY 0.00424 221 4ZZ -0.00158 222 4XY 0.01931 223 4XZ 0.01500 224 4YZ 0.01253 225 22 H 1S 0.53535 226 2S 0.32003 227 23 H 1S 0.53474 228 2S 0.33487 229 24 H 1S 0.53529 230 2S 0.32074 231 25 H 1S 0.53375 232 2S 0.33571 233 26 H 1S 0.53167 234 2S 0.31970 235 27 H 1S 0.53292 236 2S 0.31705 237 28 H 1S 0.53099 238 2S 0.31759 239 29 H 1S 0.53185 240 2S 0.31509 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.002408 0.326674 -0.041097 0.004731 -0.000088 -0.000008 2 N 0.326674 6.975968 0.283180 -0.063728 0.004869 0.000333 3 C -0.041097 0.283180 4.551506 0.536440 -0.016678 -0.033649 4 C 0.004731 -0.063728 0.536440 5.009713 0.490108 -0.005550 5 C -0.000088 0.004869 -0.016678 0.490108 5.096104 0.470197 6 C -0.000008 0.000333 -0.033649 -0.005550 0.470197 4.518805 7 C 0.000112 0.005286 -0.016044 -0.038379 -0.065457 0.548287 8 C -0.006023 -0.070736 0.522202 -0.059738 -0.042489 -0.020558 9 H 0.004822 -0.010853 -0.041851 0.005874 0.000326 0.004257 10 H 0.000003 -0.000089 0.003723 0.000135 0.007888 -0.035636 11 O -0.000000 0.000000 0.000170 0.003951 -0.061798 0.273331 12 C 0.000000 -0.000000 -0.000009 0.000378 -0.006585 -0.044081 13 H 0.000000 -0.000000 0.000000 0.000001 0.000201 0.003257 14 H 0.000000 0.000000 -0.000008 -0.000172 0.004668 -0.003986 15 H -0.000000 0.000000 0.000002 -0.000203 0.005073 -0.004396 16 H 0.000002 -0.000105 0.003516 -0.037404 0.350779 -0.046055 17 H -0.000067 -0.006799 -0.038914 0.344834 -0.037906 0.003286 18 C -0.055040 0.329672 -0.036146 -0.011792 0.000202 -0.000007 19 C -0.016059 -0.056769 0.000056 0.000342 -0.000005 -0.000000 20 O -0.045385 -0.009193 -0.000518 0.000009 0.000000 -0.000000 21 C 0.345525 -0.051224 -0.001274 -0.000167 0.000006 -0.000001 22 H -0.033017 0.004313 -0.000094 0.000003 -0.000000 0.000000 23 H -0.050988 -0.005106 0.002612 -0.000035 -0.000007 0.000006 24 H 0.000008 0.004515 -0.000151 -0.000041 0.000000 0.000000 25 H -0.000544 -0.004711 0.004094 0.000182 -0.000039 0.000002 26 H -0.000910 -0.050910 0.003587 0.000215 -0.000011 0.000000 27 H 0.005451 -0.033964 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0.000000 0.000034 -0.036439 0.361553 15 H 0.000058 -0.000011 -0.000000 0.000027 -0.036483 0.360679 16 H 0.004819 0.000687 0.000015 -0.000184 -0.007670 0.005965 17 H 0.000504 0.006232 -0.000198 0.000015 -0.000048 -0.000007 18 C -0.000095 0.004142 0.000052 0.000001 -0.000000 0.000000 19 C -0.000007 0.000481 -0.000025 0.000000 0.000000 0.000000 20 O 0.000000 0.000105 -0.000037 0.000000 0.000000 0.000000 21 C -0.000020 -0.000898 -0.000926 0.000001 0.000000 -0.000000 22 H 0.000002 0.000014 -0.000044 -0.000000 -0.000000 0.000000 23 H -0.000056 -0.000431 0.003154 -0.000006 0.000000 -0.000000 24 H 0.000000 -0.000007 -0.000001 0.000000 -0.000000 -0.000000 25 H -0.000015 -0.000035 0.000049 -0.000001 0.000000 -0.000000 26 H 0.000003 -0.000202 -0.000005 -0.000000 0.000000 -0.000000 27 H -0.000005 -0.000075 0.000000 0.000000 -0.000000 0.000000 28 H -0.000001 0.000169 0.000005 -0.000000 0.000000 -0.000000 29 H 0.000292 0.005980 0.002212 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000000 0.000002 -0.000067 -0.055040 2 N -0.000000 0.000000 0.000000 -0.000105 -0.006799 0.329672 3 C 0.000000 -0.000008 0.000002 0.003516 -0.038914 -0.036146 4 C 0.000001 -0.000172 -0.000203 -0.037404 0.344834 -0.011792 5 C 0.000201 0.004668 0.005073 0.350779 -0.037906 0.000202 6 C 0.003257 -0.003986 -0.004396 -0.046055 0.003286 -0.000007 7 C -0.000108 0.000065 0.000058 0.004819 0.000504 -0.000095 8 C 0.000004 0.000003 -0.000011 0.000687 0.006232 0.004142 9 H -0.000000 0.000000 -0.000000 0.000015 -0.000198 0.000052 10 H -0.000030 0.000034 0.000027 -0.000184 0.000015 0.000001 11 O -0.034005 -0.036439 -0.036483 -0.007670 -0.000048 -0.000000 12 C 0.386347 0.361553 0.360679 0.005965 -0.000007 0.000000 13 H 0.543046 -0.032531 -0.032301 -0.000124 -0.000000 0.000000 14 H -0.032531 0.609053 -0.051811 0.001751 0.000004 -0.000000 15 H -0.032301 -0.051811 0.610489 0.002099 0.000001 0.000000 16 H -0.000124 0.001751 0.002099 0.600189 -0.006328 -0.000001 17 H -0.000000 0.000004 0.000001 -0.006328 0.603343 0.000470 18 C 0.000000 -0.000000 0.000000 -0.000001 0.000470 5.008175 19 C -0.000000 0.000000 -0.000000 -0.000000 0.000219 0.347138 20 O 0.000000 0.000000 -0.000000 0.000000 -0.000001 -0.045034 21 C 0.000000 0.000000 -0.000000 -0.000000 0.000005 -0.014779 22 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000155 23 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000514 24 H 0.000000 -0.000000 0.000000 0.000000 -0.000001 -0.033371 25 H -0.000000 0.000000 -0.000000 -0.000000 -0.000004 -0.051676 26 H 0.000000 -0.000000 0.000000 -0.000000 -0.000274 0.366309 27 H 0.000000 -0.000000 0.000000 0.000013 0.003382 0.352069 28 H -0.000000 -0.000000 0.000000 -0.000000 -0.000014 -0.002091 29 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.005489 19 20 21 22 23 24 1 C -0.016059 -0.045385 0.345525 -0.033017 -0.050988 0.000008 2 N -0.056769 -0.009193 -0.051224 0.004313 -0.005106 0.004515 3 C 0.000056 -0.000518 -0.001274 -0.000094 0.002612 -0.000151 4 C 0.000342 0.000009 -0.000167 0.000003 -0.000035 -0.000041 5 C -0.000005 0.000000 0.000006 -0.000000 -0.000007 0.000000 6 C -0.000000 -0.000000 -0.000001 0.000000 0.000006 0.000000 7 C -0.000007 0.000000 -0.000020 0.000002 -0.000056 0.000000 8 C 0.000481 0.000105 -0.000898 0.000014 -0.000431 -0.000007 9 H -0.000025 -0.000037 -0.000926 -0.000044 0.003154 -0.000001 10 H 0.000000 0.000000 0.000001 -0.000000 -0.000006 0.000000 11 O 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 14 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 15 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 16 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H 0.000219 -0.000001 0.000005 -0.000000 -0.000000 -0.000001 18 C 0.347138 -0.045034 -0.014779 -0.000155 -0.000514 -0.033371 19 C 4.897068 0.261611 -0.034926 0.006083 -0.008765 0.366339 20 O 0.261611 8.189632 0.259986 -0.036106 -0.040248 -0.036355 21 C -0.034926 0.259986 4.908623 0.365570 0.352649 0.005991 22 H 0.006083 -0.036106 0.365570 0.587079 -0.037459 -0.000133 23 H -0.008765 -0.040248 0.352649 -0.037459 0.635847 -0.000144 24 H 0.366339 -0.036355 0.005991 -0.000133 -0.000144 0.588123 25 H 0.351704 -0.040832 -0.008589 -0.000109 0.013083 -0.037560 26 H -0.051630 0.001799 -0.002320 0.000068 0.000316 -0.002160 27 H -0.029470 0.002922 0.000041 0.000018 0.000096 0.000902 28 H -0.002476 0.001680 -0.052858 -0.002315 0.006284 0.000058 29 H 0.000042 0.002981 -0.034371 0.001657 -0.000677 0.000023 25 26 27 28 29 1 C -0.000544 -0.000910 0.005451 0.370123 0.349129 2 N -0.004711 -0.050910 -0.033964 -0.053176 -0.032162 3 C 0.004094 0.003587 -0.007636 0.004102 -0.008289 4 C 0.000182 0.000215 0.006360 -0.000090 0.000084 5 C -0.000039 -0.000011 0.000047 0.000000 -0.000017 6 C 0.000002 0.000000 -0.000010 0.000000 -0.000015 7 C -0.000015 0.000003 -0.000005 -0.000001 0.000292 8 C -0.000035 -0.000202 -0.000075 0.000169 0.005980 9 H 0.000049 -0.000005 0.000000 0.000005 0.002212 10 H -0.000001 -0.000000 0.000000 -0.000000 0.000000 11 O 0.000000 0.000000 -0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 13 H -0.000000 0.000000 0.000000 -0.000000 0.000000 14 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 0.000000 0.000000 16 H -0.000000 -0.000000 0.000013 -0.000000 0.000000 17 H -0.000004 -0.000274 0.003382 -0.000014 -0.000000 18 C -0.051676 0.366309 0.352069 -0.002091 0.005489 19 C 0.351704 -0.051630 -0.029470 -0.002476 0.000042 20 O -0.040832 0.001799 0.002922 0.001680 0.002981 21 C -0.008589 -0.002320 0.000041 -0.052858 -0.034371 22 H -0.000109 0.000068 0.000018 -0.002315 0.001657 23 H 0.013083 0.000316 0.000096 0.006284 -0.000677 24 H -0.037560 -0.002160 0.000902 0.000058 0.000023 25 H 0.637102 0.006399 0.000527 0.000358 0.000073 26 H 0.006399 0.600662 -0.027419 0.007739 0.000117 27 H 0.000527 -0.027419 0.576766 0.000088 -0.000131 28 H 0.000358 0.007739 0.000088 0.595581 -0.024592 29 H 0.000073 0.000117 -0.000131 -0.024592 0.579106 Mulliken charges: 1 1 C -0.159760 2 N -0.485282 3 C 0.327169 4 C -0.186065 5 C -0.199390 6 C 0.372190 7 C -0.184214 8 C -0.191542 9 H 0.123866 10 H 0.134588 11 O -0.513247 12 C -0.211083 13 H 0.166242 14 H 0.147815 15 H 0.146775 16 H 0.128037 17 H 0.128267 18 C -0.163017 19 C -0.030951 20 O -0.467018 21 C -0.036043 22 H 0.144624 23 H 0.130388 24 H 0.143964 25 H 0.130542 26 H 0.148626 27 H 0.150026 28 H 0.151425 29 H 0.153067 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.144732 2 N -0.485282 3 C 0.327169 4 C -0.057798 5 C -0.071353 6 C 0.372190 7 C -0.049626 8 C -0.067676 11 O -0.513247 12 C 0.249749 18 C 0.135635 19 C 0.243555 20 O -0.467018 21 C 0.238969 Electronic spatial extent (au): = 3673.1810 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8394 Y= -1.1162 Z= -0.1315 Tot= 1.4027 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.6682 YY= -75.9621 ZZ= -86.2507 XY= 5.6195 XZ= -2.9114 YZ= -1.2182 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3745 YY= 5.3316 ZZ= -4.9571 XY= 5.6195 XZ= -2.9114 YZ= -1.2182 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -89.0453 YYY= 1.5569 ZZZ= 6.6974 XYY= 11.9484 XXY= -23.3654 XXZ= -11.0393 XZZ= 3.2832 YZZ= -0.5902 YYZ= 1.8135 XYZ= -4.3307 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3736.0752 YYYY= -582.0598 ZZZZ= -294.8974 XXXY= 94.8266 XXXZ= -84.5324 YYYX= -6.2984 YYYZ= 4.5975 ZZZX= 0.2577 ZZZY= -4.2756 XXYY= -701.6701 XXZZ= -701.6189 YYZZ= -150.4061 XXYZ= -18.5406 YYXZ= 4.1057 ZZXY= -3.3957 N-N= 8.954699199544D+02 E-N=-3.264118619190D+03 KE= 6.274574921182D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168788 29.024107 2 O -19.146212 29.027272 3 O -14.339490 21.958481 4 O -10.236088 15.884329 5 O -10.233999 15.884487 6 O -10.229880 15.886903 7 O -10.229222 15.886867 8 O -10.217736 15.883650 9 O -10.215382 15.886081 10 O -10.214398 15.885908 11 O -10.183539 15.878590 12 O -10.181948 15.879081 13 O -10.181436 15.881724 14 O -10.179248 15.881023 15 O -1.054011 2.517402 16 O -1.032739 2.378686 17 O -0.933292 1.836770 18 O -0.837248 1.570314 19 O -0.773331 1.481434 20 O -0.752316 1.679881 21 O -0.739735 1.612067 22 O -0.704540 1.643898 23 O -0.665348 1.710685 24 O -0.656805 1.562227 25 O -0.605849 1.476657 26 O -0.597551 1.536210 27 O -0.561197 1.394398 28 O -0.531703 1.270388 29 O -0.510014 1.486922 30 O -0.484139 1.340460 31 O -0.475031 1.464042 32 O -0.470744 1.193951 33 O -0.463840 1.360727 34 O -0.461542 1.231241 35 O -0.448105 1.433463 36 O -0.439467 1.335605 37 O -0.421197 1.294656 38 O -0.414008 1.282997 39 O -0.400451 1.434569 40 O -0.394905 1.319031 41 O -0.383818 1.563082 42 O -0.369977 1.221609 43 O -0.367324 1.394427 44 O -0.359823 1.211776 45 O -0.345914 1.642763 46 O -0.325212 1.653761 47 O -0.318349 1.858042 48 O -0.309413 1.854160 49 O -0.271990 2.027362 50 O -0.245076 1.152990 51 O -0.239120 1.824319 52 O -0.175471 1.747270 53 V 0.002383 1.328263 54 V 0.026973 1.632967 55 V 0.088467 1.153591 56 V 0.103831 1.049170 57 V 0.110894 1.315455 58 V 0.112851 0.980805 59 V 0.120109 1.251635 60 V 0.129261 1.550069 61 V 0.141093 1.624118 62 V 0.146325 1.176000 63 V 0.149697 1.221164 64 V 0.155945 1.401772 65 V 0.158672 1.076303 66 V 0.165562 1.104205 67 V 0.169621 1.083636 68 V 0.174100 1.201559 69 V 0.180295 1.380397 70 V 0.187587 1.389759 71 V 0.197399 2.071554 72 V 0.211782 1.425779 73 V 0.229552 1.624222 74 V 0.240410 1.534837 75 V 0.246836 1.650351 76 V 0.260150 1.713220 77 V 0.261763 1.966836 78 V 0.270817 2.116489 79 V 0.284656 2.030453 80 V 0.342878 1.937722 81 V 0.351747 1.709066 82 V 0.373586 2.048359 83 V 0.381119 2.162211 84 V 0.478718 1.946938 85 V 0.489785 1.964731 86 V 0.509585 2.066218 87 V 0.523236 2.069712 88 V 0.532350 2.122362 89 V 0.544365 2.235930 90 V 0.553400 2.346789 91 V 0.557565 2.140479 92 V 0.562407 2.091221 93 V 0.565362 1.991734 94 V 0.569119 2.285163 95 V 0.577697 2.554013 96 V 0.585833 2.018574 97 V 0.589676 2.285578 98 V 0.598243 2.197128 99 V 0.611336 2.130591 100 V 0.619776 2.144885 101 V 0.620482 2.411763 102 V 0.635824 2.254693 103 V 0.637313 2.308548 104 V 0.657015 2.482837 105 V 0.669668 2.277222 106 V 0.685250 2.329962 107 V 0.724394 2.230421 108 V 0.741285 2.430706 109 V 0.752447 2.544690 110 V 0.772776 2.377657 111 V 0.784797 2.340831 112 V 0.798394 2.363220 113 V 0.824238 2.712605 114 V 0.830832 2.693602 115 V 0.837862 2.634987 116 V 0.849913 2.738752 117 V 0.852477 2.603027 118 V 0.857643 2.655964 119 V 0.865431 2.498575 120 V 0.868346 2.538763 121 V 0.883949 2.636338 122 V 0.892094 2.692292 123 V 0.904153 2.566519 124 V 0.913328 2.433131 125 V 0.928729 2.696016 126 V 0.934371 2.551068 127 V 0.937653 2.644328 128 V 0.950124 2.609392 129 V 0.960070 2.506270 130 V 0.965090 2.568635 131 V 0.973427 2.439268 132 V 1.000614 2.458959 133 V 1.031224 2.548956 134 V 1.039568 2.532979 135 V 1.048448 2.822080 136 V 1.055694 3.205678 137 V 1.095148 2.860544 138 V 1.126550 2.482030 139 V 1.146673 2.898149 140 V 1.171932 2.439135 141 V 1.179139 2.628686 142 V 1.195356 2.693551 143 V 1.223000 2.506766 144 V 1.227889 2.479039 145 V 1.276266 2.528476 146 V 1.301748 2.501980 147 V 1.322133 2.711318 148 V 1.350488 2.562977 149 V 1.368786 2.645695 150 V 1.382779 2.565445 151 V 1.403065 2.583610 152 V 1.431463 2.620485 153 V 1.437768 2.682225 154 V 1.467015 2.635532 155 V 1.473563 2.705230 156 V 1.476580 2.648379 157 V 1.509839 2.680405 158 V 1.526793 2.698193 159 V 1.535015 2.693083 160 V 1.563302 2.846878 161 V 1.611449 2.812055 162 V 1.626826 2.820349 163 V 1.646223 2.820773 164 V 1.697469 2.914830 165 V 1.704338 2.931022 166 V 1.769077 3.078672 167 V 1.811079 3.129411 168 V 1.834127 3.241917 169 V 1.836632 3.267767 170 V 1.842308 3.342343 171 V 1.852178 3.175764 172 V 1.871944 3.357522 173 V 1.899428 3.139659 174 V 1.913449 3.441489 175 V 1.947167 3.333082 176 V 1.973047 3.437816 177 V 1.983378 3.413282 178 V 1.990211 3.389187 179 V 1.996600 3.390265 180 V 2.016987 3.404691 181 V 2.040302 3.446587 182 V 2.052105 3.703649 183 V 2.053625 3.616276 184 V 2.081916 3.718020 185 V 2.090769 3.472779 186 V 2.103666 3.716276 187 V 2.113334 3.459493 188 V 2.120280 3.596142 189 V 2.126953 3.669589 190 V 2.152827 3.420315 191 V 2.157153 3.552663 192 V 2.167476 3.675343 193 V 2.238429 3.596964 194 V 2.251504 3.626980 195 V 2.259537 3.624820 196 V 2.284296 3.637389 197 V 2.299360 3.686208 198 V 2.318980 3.604931 199 V 2.335165 3.744650 200 V 2.362781 3.707013 201 V 2.366488 3.770790 202 V 2.405103 3.826033 203 V 2.427588 3.850549 204 V 2.435451 3.783933 205 V 2.474136 3.952223 206 V 2.505200 4.001719 207 V 2.536336 3.976815 208 V 2.557396 4.003938 209 V 2.596003 4.145154 210 V 2.616042 4.272057 211 V 2.632473 4.127720 212 V 2.655038 4.154766 213 V 2.694671 4.272526 214 V 2.712800 4.256621 215 V 2.735122 4.267707 216 V 2.738820 4.466428 217 V 2.768487 4.402446 218 V 2.782844 4.507754 219 V 2.806086 4.467943 220 V 2.881288 4.614864 221 V 2.939513 4.701385 222 V 2.942470 4.711084 223 V 2.998866 4.775792 224 V 3.059498 4.821005 225 V 3.224232 5.078249 226 V 3.435929 5.298645 227 V 3.927372 10.676751 228 V 4.063715 10.402811 229 V 4.115749 10.430609 230 V 4.121858 10.253625 231 V 4.124540 10.199715 232 V 4.202875 10.321242 233 V 4.237383 10.163223 234 V 4.325077 10.459033 235 V 4.360551 10.503668 236 V 4.404573 10.809696 237 V 4.467222 10.451948 238 V 4.513243 10.415714 239 V 4.555661 10.719082 240 V 4.787463 10.641257 Total kinetic energy from orbitals= 6.274574921182D+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 rerun check 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) 1.99934 -10.08464 2 C 1 S Val( 2S) 1.02060 -0.23455 3 C 1 S Ryd( 3S) 0.00113 1.43885 4 C 1 S Ryd( 4S) 0.00004 4.29422 5 C 1 px Val( 2p) 1.08480 -0.08198 6 C 1 px Ryd( 3p) 0.00485 0.82098 7 C 1 py Val( 2p) 1.04118 -0.07149 8 C 1 py Ryd( 3p) 0.00389 0.74490 9 C 1 pz Val( 2p) 1.13049 -0.08837 10 C 1 pz Ryd( 3p) 0.00188 0.66177 11 C 1 dxy Ryd( 3d) 0.00147 2.25024 12 C 1 dxz Ryd( 3d) 0.00138 2.22035 13 C 1 dyz Ryd( 3d) 0.00103 2.05364 14 C 1 dx2y2 Ryd( 3d) 0.00056 2.03974 15 C 1 dz2 Ryd( 3d) 0.00070 2.08541 16 N 2 S Cor( 1S) 1.99937 -14.16768 17 N 2 S Val( 2S) 1.20305 -0.48506 18 N 2 S Ryd( 3S) 0.00115 1.68912 19 N 2 S Ryd( 4S) 0.00003 3.92337 20 N 2 px Val( 2p) 1.25979 -0.19720 21 N 2 px Ryd( 3p) 0.00122 1.18271 22 N 2 py Val( 2p) 1.30814 -0.19839 23 N 2 py Ryd( 3p) 0.00256 1.26016 24 N 2 pz Val( 2p) 1.69754 -0.21777 25 N 2 pz Ryd( 3p) 0.00559 0.96026 26 N 2 dxy Ryd( 3d) 0.00070 2.46778 27 N 2 dxz Ryd( 3d) 0.00086 2.16242 28 N 2 dyz Ryd( 3d) 0.00069 2.12094 29 N 2 dx2y2 Ryd( 3d) 0.00054 2.35378 30 N 2 dz2 Ryd( 3d) 0.00084 2.19663 31 C 3 S Cor( 1S) 1.99898 -10.07103 32 C 3 S Val( 2S) 0.82911 -0.10869 33 C 3 S Ryd( 3S) 0.00103 1.05220 34 C 3 S Ryd( 4S) 0.00008 4.17392 35 C 3 px Val( 2p) 0.91051 -0.00702 36 C 3 px Ryd( 3p) 0.00469 1.12975 37 C 3 py Val( 2p) 1.09107 -0.04318 38 C 3 py Ryd( 3p) 0.00596 1.03133 39 C 3 pz Val( 2p) 1.00957 -0.08673 40 C 3 pz Ryd( 3p) 0.00244 0.72173 41 C 3 dxy Ryd( 3d) 0.00090 2.49709 42 C 3 dxz Ryd( 3d) 0.00148 2.08077 43 C 3 dyz Ryd( 3d) 0.00058 2.02595 44 C 3 dx2y2 Ryd( 3d) 0.00106 2.40133 45 C 3 dz2 Ryd( 3d) 0.00055 2.28306 46 C 4 S Cor( 1S) 1.99906 -10.03278 47 C 4 S Val( 2S) 0.94488 -0.15091 48 C 4 S Ryd( 3S) 0.00086 1.19979 49 C 4 S Ryd( 4S) 0.00005 4.07288 50 C 4 px Val( 2p) 1.07195 -0.03218 51 C 4 px Ryd( 3p) 0.00401 0.83052 52 C 4 py Val( 2p) 1.16961 -0.04698 53 C 4 py Ryd( 3p) 0.00480 1.07431 54 C 4 pz Val( 2p) 1.05128 -0.09122 55 C 4 pz Ryd( 3p) 0.00094 0.69333 56 C 4 dxy Ryd( 3d) 0.00068 2.36558 57 C 4 dxz Ryd( 3d) 0.00056 2.01887 58 C 4 dyz Ryd( 3d) 0.00041 1.93690 59 C 4 dx2y2 Ryd( 3d) 0.00065 2.42000 60 C 4 dz2 Ryd( 3d) 0.00042 2.23250 61 C 5 S Cor( 1S) 1.99902 -10.03531 62 C 5 S Val( 2S) 0.95431 -0.15816 63 C 5 S Ryd( 3S) 0.00065 1.22487 64 C 5 S Ryd( 4S) 0.00006 4.03748 65 C 5 px Val( 2p) 1.12380 -0.04384 66 C 5 px Ryd( 3p) 0.00362 0.94064 67 C 5 py Val( 2p) 1.14981 -0.04846 68 C 5 py Ryd( 3p) 0.00397 1.02393 69 C 5 pz Val( 2p) 1.06413 -0.09576 70 C 5 pz Ryd( 3p) 0.00104 0.65697 71 C 5 dxy Ryd( 3d) 0.00083 2.37463 72 C 5 dxz Ryd( 3d) 0.00047 1.98386 73 C 5 dyz Ryd( 3d) 0.00045 1.96274 74 C 5 dx2y2 Ryd( 3d) 0.00053 2.42067 75 C 5 dz2 Ryd( 3d) 0.00050 2.25231 76 C 6 S Cor( 1S) 1.99876 -10.09740 77 C 6 S Val( 2S) 0.82746 -0.12107 78 C 6 S Ryd( 3S) 0.00128 1.24393 79 C 6 S Ryd( 4S) 0.00012 3.86753 80 C 6 px Val( 2p) 0.78234 -0.01001 81 C 6 px Ryd( 3p) 0.00627 0.99492 82 C 6 py Val( 2p) 1.07244 -0.03381 83 C 6 py Ryd( 3p) 0.00657 0.94322 84 C 6 pz Val( 2p) 1.00632 -0.09297 85 C 6 pz Ryd( 3p) 0.00140 0.68418 86 C 6 dxy Ryd( 3d) 0.00146 2.50429 87 C 6 dxz Ryd( 3d) 0.00190 2.03036 88 C 6 dyz Ryd( 3d) 0.00063 2.01915 89 C 6 dx2y2 Ryd( 3d) 0.00151 2.39676 90 C 6 dz2 Ryd( 3d) 0.00067 2.29734 91 C 7 S Cor( 1S) 1.99904 -10.03074 92 C 7 S Val( 2S) 0.95630 -0.15435 93 C 7 S Ryd( 3S) 0.00087 1.25056 94 C 7 S Ryd( 4S) 0.00005 4.02196 95 C 7 px Val( 2p) 1.07635 -0.02851 96 C 7 px Ryd( 3p) 0.00478 0.79490 97 C 7 py Val( 2p) 1.17060 -0.04696 98 C 7 py Ryd( 3p) 0.00479 1.07866 99 C 7 pz Val( 2p) 1.03936 -0.08939 100 C 7 pz Ryd( 3p) 0.00106 0.67152 101 C 7 dxy Ryd( 3d) 0.00077 2.38684 102 C 7 dxz Ryd( 3d) 0.00056 2.00932 103 C 7 dyz Ryd( 3d) 0.00045 1.91199 104 C 7 dx2y2 Ryd( 3d) 0.00057 2.39694 105 C 7 dz2 Ryd( 3d) 0.00042 2.25910 106 C 8 S Cor( 1S) 1.99905 -10.03336 107 C 8 S Val( 2S) 0.94674 -0.15134 108 C 8 S Ryd( 3S) 0.00061 1.24274 109 C 8 S Ryd( 4S) 0.00005 4.02799 110 C 8 px Val( 2p) 1.11916 -0.04131 111 C 8 px Ryd( 3p) 0.00346 0.97795 112 C 8 py Val( 2p) 1.14288 -0.04033 113 C 8 py Ryd( 3p) 0.00423 1.01421 114 C 8 pz Val( 2p) 1.04899 -0.09280 115 C 8 pz Ryd( 3p) 0.00092 0.67127 116 C 8 dxy Ryd( 3d) 0.00084 2.37396 117 C 8 dxz Ryd( 3d) 0.00048 1.97512 118 C 8 dyz Ryd( 3d) 0.00040 1.97437 119 C 8 dx2y2 Ryd( 3d) 0.00055 2.42578 120 C 8 dz2 Ryd( 3d) 0.00048 2.25525 121 H 9 S Val( 1S) 0.76845 0.09344 122 H 9 S Ryd( 2S) 0.00107 0.66432 123 H 10 S Val( 1S) 0.75400 0.10438 124 H 10 S Ryd( 2S) 0.00125 0.58584 125 O 11 S Cor( 1S) 1.99975 -18.96035 126 O 11 S Val( 2S) 1.58990 -0.85027 127 O 11 S Ryd( 3S) 0.00077 2.10199 128 O 11 S Ryd( 4S) 0.00006 3.61939 129 O 11 px Val( 2p) 1.40124 -0.28698 130 O 11 px Ryd( 3p) 0.00112 1.33624 131 O 11 py Val( 2p) 1.68600 -0.30711 132 O 11 py Ryd( 3p) 0.00201 1.28593 133 O 11 pz Val( 2p) 1.83695 -0.29508 134 O 11 pz Ryd( 3p) 0.00234 1.07107 135 O 11 dxy Ryd( 3d) 0.00127 2.49306 136 O 11 dxz Ryd( 3d) 0.00053 2.09090 137 O 11 dyz Ryd( 3d) 0.00144 1.93992 138 O 11 dx2y2 Ryd( 3d) 0.00124 2.45579 139 O 11 dz2 Ryd( 3d) 0.00089 2.23686 140 C 12 S Cor( 1S) 1.99944 -10.12645 141 C 12 S Val( 2S) 1.09671 -0.27367 142 C 12 S Ryd( 3S) 0.00148 1.15052 143 C 12 S Ryd( 4S) 0.00003 4.18818 144 C 12 px Val( 2p) 1.00964 -0.08577 145 C 12 px Ryd( 3p) 0.00225 0.71899 146 C 12 py Val( 2p) 0.97166 -0.07542 147 C 12 py Ryd( 3p) 0.00326 0.57109 148 C 12 pz Val( 2p) 1.22330 -0.09584 149 C 12 pz Ryd( 3p) 0.00045 0.60385 150 C 12 dxy Ryd( 3d) 0.00178 2.17960 151 C 12 dxz Ryd( 3d) 0.00079 1.83280 152 C 12 dyz Ryd( 3d) 0.00167 2.12648 153 C 12 dx2y2 Ryd( 3d) 0.00134 2.02450 154 C 12 dz2 Ryd( 3d) 0.00111 2.09770 155 H 13 S Val( 1S) 0.77298 0.07982 156 H 13 S Ryd( 2S) 0.00055 0.60043 157 H 14 S Val( 1S) 0.79862 0.05650 158 H 14 S Ryd( 2S) 0.00197 0.65459 159 H 15 S Val( 1S) 0.79915 0.05585 160 H 15 S Ryd( 2S) 0.00201 0.65571 161 H 16 S Val( 1S) 0.76226 0.09223 162 H 16 S Ryd( 2S) 0.00089 0.63202 163 H 17 S Val( 1S) 0.76598 0.09467 164 H 17 S Ryd( 2S) 0.00095 0.62242 165 C 18 S Cor( 1S) 1.99932 -10.08614 166 C 18 S Val( 2S) 1.02388 -0.23570 167 C 18 S Ryd( 3S) 0.00102 1.43020 168 C 18 S Ryd( 4S) 0.00003 4.29722 169 C 18 px Val( 2p) 1.13294 -0.08721 170 C 18 px Ryd( 3p) 0.00488 0.82143 171 C 18 py Val( 2p) 1.02145 -0.07086 172 C 18 py Ryd( 3p) 0.00218 0.66769 173 C 18 pz Val( 2p) 1.08982 -0.08241 174 C 18 pz Ryd( 3p) 0.00264 0.67600 175 C 18 dxy Ryd( 3d) 0.00135 2.24036 176 C 18 dxz Ryd( 3d) 0.00140 2.21242 177 C 18 dyz Ryd( 3d) 0.00098 2.12386 178 C 18 dx2y2 Ryd( 3d) 0.00054 2.01942 179 C 18 dz2 Ryd( 3d) 0.00094 2.05619 180 C 19 S Cor( 1S) 1.99927 -10.11092 181 C 19 S Val( 2S) 1.02929 -0.24356 182 C 19 S Ryd( 3S) 0.00170 1.33933 183 C 19 S Ryd( 4S) 0.00005 4.28623 184 C 19 px Val( 2p) 1.02532 -0.07109 185 C 19 px Ryd( 3p) 0.00600 0.72957 186 C 19 py Val( 2p) 0.95072 -0.06950 187 C 19 py Ryd( 3p) 0.00369 0.75513 188 C 19 pz Val( 2p) 1.09943 -0.07846 189 C 19 pz Ryd( 3p) 0.00107 0.60648 190 C 19 dxy Ryd( 3d) 0.00206 2.24629 191 C 19 dxz Ryd( 3d) 0.00161 2.22072 192 C 19 dyz Ryd( 3d) 0.00125 2.04253 193 C 19 dx2y2 Ryd( 3d) 0.00111 1.97426 194 C 19 dz2 Ryd( 3d) 0.00087 2.08177 195 O 20 S Cor( 1S) 1.99981 -18.94039 196 O 20 S Val( 2S) 1.62563 -0.85175 197 O 20 S Ryd( 3S) 0.00114 1.56509 198 O 20 S Ryd( 4S) 0.00003 3.81560 199 O 20 px Val( 2p) 1.68462 -0.29359 200 O 20 px Ryd( 3p) 0.00185 1.14426 201 O 20 py Val( 2p) 1.40738 -0.26052 202 O 20 py Ryd( 3p) 0.00120 1.36412 203 O 20 pz Val( 2p) 1.85054 -0.27685 204 O 20 pz Ryd( 3p) 0.00283 1.15747 205 O 20 dxy Ryd( 3d) 0.00137 2.54871 206 O 20 dxz Ryd( 3d) 0.00162 2.04706 207 O 20 dyz Ryd( 3d) 0.00033 2.18731 208 O 20 dx2y2 Ryd( 3d) 0.00138 2.12153 209 O 20 dz2 Ryd( 3d) 0.00082 2.16091 210 C 21 S Cor( 1S) 1.99927 -10.11126 211 C 21 S Val( 2S) 1.02822 -0.24307 212 C 21 S Ryd( 3S) 0.00163 1.33540 213 C 21 S Ryd( 4S) 0.00005 4.28518 214 C 21 px Val( 2p) 1.09427 -0.07800 215 C 21 px Ryd( 3p) 0.00570 0.76065 216 C 21 py Val( 2p) 0.91633 -0.06694 217 C 21 py Ryd( 3p) 0.00224 0.68284 218 C 21 pz Val( 2p) 1.06589 -0.07632 219 C 21 pz Ryd( 3p) 0.00244 0.64365 220 C 21 dxy Ryd( 3d) 0.00203 2.23475 221 C 21 dxz Ryd( 3d) 0.00144 2.20147 222 C 21 dyz Ryd( 3d) 0.00134 2.06995 223 C 21 dx2y2 Ryd( 3d) 0.00093 2.01224 224 C 21 dz2 Ryd( 3d) 0.00115 2.06741 225 H 22 S Val( 1S) 0.77015 0.08632 226 H 22 S Ryd( 2S) 0.00125 0.61553 227 H 23 S Val( 1S) 0.80043 0.06610 228 H 23 S Ryd( 2S) 0.00236 0.69567 229 H 24 S Val( 1S) 0.77017 0.08655 230 H 24 S Ryd( 2S) 0.00125 0.61623 231 H 25 S Val( 1S) 0.79794 0.06757 232 H 25 S Ryd( 2S) 0.00264 0.67325 233 H 26 S Val( 1S) 0.76745 0.08288 234 H 26 S Ryd( 2S) 0.00259 0.65343 235 H 27 S Val( 1S) 0.75855 0.08338 236 H 27 S Ryd( 2S) 0.00123 0.69318 237 H 28 S Val( 1S) 0.76234 0.08455 238 H 28 S Ryd( 2S) 0.00257 0.65552 239 H 29 S Val( 1S) 0.75612 0.08357 240 H 29 S Ryd( 2S) 0.00148 0.68602 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.29334 1.99934 4.27707 0.01693 6.29334 N 2 -0.48208 1.99937 5.46853 0.01418 7.48208 C 3 0.14201 1.99898 3.84025 0.01876 5.85799 C 4 -0.25018 1.99906 4.23773 0.01339 6.25018 C 5 -0.30318 1.99902 4.29205 0.01212 6.30318 C 6 0.29086 1.99876 3.68857 0.02181 5.70914 C 7 -0.25598 1.99904 4.24261 0.01433 6.25598 C 8 -0.26883 1.99905 4.25776 0.01201 6.26883 H 9 0.23048 0.00000 0.76845 0.00107 0.76952 H 10 0.24476 0.00000 0.75400 0.00125 0.75524 O 11 -0.52551 1.99975 6.51409 0.01167 8.52551 C 12 -0.31488 1.99944 4.30130 0.01414 6.31488 H 13 0.22647 0.00000 0.77298 0.00055 0.77353 H 14 0.19940 0.00000 0.79862 0.00197 0.80060 H 15 0.19885 0.00000 0.79915 0.00201 0.80115 H 16 0.23686 0.00000 0.76226 0.00089 0.76314 H 17 0.23307 0.00000 0.76598 0.00095 0.76693 C 18 -0.28335 1.99932 4.26809 0.01594 6.28335 C 19 -0.12344 1.99927 4.10476 0.01942 6.12344 O 20 -0.58056 1.99981 6.56817 0.01258 8.58056 C 21 -0.12293 1.99927 4.10471 0.01896 6.12293 H 22 0.22859 0.00000 0.77015 0.00125 0.77141 H 23 0.19721 0.00000 0.80043 0.00236 0.80279 H 24 0.22858 0.00000 0.77017 0.00125 0.77142 H 25 0.19942 0.00000 0.79794 0.00264 0.80058 H 26 0.22996 0.00000 0.76745 0.00259 0.77004 H 27 0.24023 0.00000 0.75855 0.00123 0.75977 H 28 0.23510 0.00000 0.76234 0.00257 0.76490 H 29 0.24241 0.00000 0.75612 0.00148 0.75759 ======================================================================= * Total * -0.00000 27.98945 75.77027 0.24028 104.00000 Natural Population -------------------------------------------------------- Core 27.98945 ( 99.9623% of 28) Valence 75.77027 ( 99.6977% of 76) Natural Minimal Basis 103.75972 ( 99.7690% of 104) Natural Rydberg Basis 0.24028 ( 0.2310% of 104) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.02)2p( 3.26)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.20)2p( 4.27)3p( 0.01) C 3 [core]2S( 0.83)2p( 3.01)3p( 0.01) C 4 [core]2S( 0.94)2p( 3.29)3p( 0.01) C 5 [core]2S( 0.95)2p( 3.34)3p( 0.01) C 6 [core]2S( 0.83)2p( 2.86)3p( 0.01)3d( 0.01) C 7 [core]2S( 0.96)2p( 3.29)3p( 0.01) C 8 [core]2S( 0.95)2p( 3.31)3p( 0.01) H 9 1S( 0.77) H 10 1S( 0.75) O 11 [core]2S( 1.59)2p( 4.92)3p( 0.01)3d( 0.01) C 12 [core]2S( 1.10)2p( 3.20)3p( 0.01)3d( 0.01) H 13 1S( 0.77) H 14 1S( 0.80) H 15 1S( 0.80) H 16 1S( 0.76) H 17 1S( 0.77) C 18 [core]2S( 1.02)2p( 3.24)3p( 0.01)3d( 0.01) C 19 [core]2S( 1.03)2p( 3.08)3p( 0.01)3d( 0.01) O 20 [core]2S( 1.63)2p( 4.94)3p( 0.01)3d( 0.01) C 21 [core]2S( 1.03)2p( 3.08)3p( 0.01)3d( 0.01) H 22 1S( 0.77) H 23 1S( 0.80) H 24 1S( 0.77) H 25 1S( 0.80) H 26 1S( 0.77) H 27 1S( 0.76) H 28 1S( 0.76) H 29 1S( 0.76) 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) 1.90 100.39940 3.60060 14 32 0 6 3 3 0.46 2(2) 1.90 100.39940 3.60060 14 32 0 6 3 3 0.46 3(1) 1.80 100.16463 3.83537 14 30 0 8 3 3 0.46 4(2) 1.80 100.16463 3.83537 14 30 0 8 3 3 0.46 5(1) 1.70 101.47441 2.52559 14 32 0 6 1 3 0.37 6(2) 1.70 101.47441 2.52559 14 32 0 6 1 3 0.37 7(1) 1.60 102.05101 1.94899 14 33 0 5 0 3 0.44 8(2) 1.60 102.01780 1.98220 14 33 0 5 0 3 0.46 9(3) 1.60 101.47441 2.52559 14 32 0 6 1 3 0.37 10(4) 1.60 102.05101 1.94899 14 33 0 5 0 3 0.44 11(5) 1.60 102.01780 1.98220 14 33 0 5 0 3 0.46 12(6) 1.60 101.47441 2.52559 14 32 0 6 1 3 0.37 13(7) 1.60 102.05101 1.94899 14 33 0 5 0 3 0.44 14(8) 1.60 102.01780 1.98220 14 33 0 5 0 3 0.46 15(9) 1.60 101.47441 2.52559 14 32 0 6 1 3 0.37 16(1) 1.50 102.05101 1.94899 14 33 0 5 0 3 0.44 17(2) 1.50 102.01780 1.98220 14 33 0 5 0 3 0.46 18(3) 1.50 101.47441 2.52559 14 32 0 6 1 3 0.37 19(4) 1.50 102.05101 1.94899 14 33 0 5 0 3 0.44 20(5) 1.50 102.01780 1.98220 14 33 0 5 0 3 0.46 21(6) 1.50 101.47441 2.52559 14 32 0 6 1 3 0.37 22(7) 1.50 102.05101 1.94899 14 33 0 5 0 3 0.44 23(8) 1.50 102.01780 1.98220 14 33 0 5 0 3 0.46 24(9) 1.50 101.47441 2.52559 14 32 0 6 1 3 0.37 25(1) 1.60 102.05101 1.94899 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 3 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 27.98945 ( 99.962% of 28) Valence Lewis 74.06156 ( 97.449% of 76) ================== ============================ Total Lewis 102.05101 ( 98.126% of 104) ----------------------------------------------------- Valence non-Lewis 1.78319 ( 1.715% of 104) Rydberg non-Lewis 0.16580 ( 0.159% of 104) ================== ============================ Total non-Lewis 1.94899 ( 1.874% of 104) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98360) BD ( 1) C 1 - N 2 ( 38.66%) 0.6218* C 1 s( 23.05%)p 3.33( 76.82%)d 0.01( 0.13%) 0.0002 0.4797 -0.0184 0.0020 -0.5531 -0.0238 -0.6639 -0.0222 0.1405 -0.0261 0.0294 -0.0064 -0.0089 -0.0059 -0.0166 ( 61.34%) 0.7832* N 2 s( 30.28%)p 2.30( 69.68%)d 0.00( 0.04%) -0.0001 0.5502 0.0040 0.0004 0.4930 0.0005 0.6595 0.0003 -0.1361 -0.0193 0.0133 0.0032 0.0025 -0.0029 -0.0150 2. (1.99235) BD ( 1) C 1 - C 21 ( 50.62%) 0.7115* C 1 s( 27.81%)p 2.59( 72.14%)d 0.00( 0.05%) 0.0001 0.5273 -0.0051 0.0015 0.3930 0.0122 0.2054 0.0202 0.7240 0.0018 0.0022 0.0156 0.0070 0.0027 0.0134 ( 49.38%) 0.7027* C 21 s( 28.79%)p 2.47( 71.15%)d 0.00( 0.05%) 0.0002 0.5366 -0.0013 0.0022 -0.4097 0.0041 -0.2185 0.0165 -0.7039 -0.0133 0.0071 0.0150 0.0092 0.0039 0.0116 3. (1.98031) BD ( 1) C 1 - H 28 ( 62.16%) 0.7884* C 1 s( 23.87%)p 3.19( 76.06%)d 0.00( 0.07%) 0.0001 -0.4885 -0.0091 0.0012 -0.5802 0.0218 0.2573 -0.0166 0.5974 0.0078 0.0110 0.0205 -0.0081 -0.0084 -0.0045 ( 37.84%) 0.6151* H 28 s(100.00%) -1.0000 -0.0055 4. (1.98014) BD ( 1) C 1 - H 29 ( 62.24%) 0.7889* C 1 s( 25.26%)p 2.96( 74.67%)d 0.00( 0.07%) -0.0001 0.5026 0.0048 -0.0012 -0.4473 0.0186 0.6693 -0.0132 -0.3128 -0.0153 -0.0189 0.0078 -0.0119 -0.0069 -0.0077 ( 37.76%) 0.6145* H 29 s(100.00%) 1.0000 0.0026 5. (1.98373) BD ( 1) N 2 - C 3 ( 60.80%) 0.7797* N 2 s( 34.29%)p 1.91( 65.67%)d 0.00( 0.04%) 0.0001 -0.5856 0.0033 0.0001 0.7746 0.0097 -0.1313 -0.0014 -0.1982 0.0068 0.0069 0.0155 -0.0007 -0.0102 0.0065 ( 39.20%) 0.6261* C 3 s( 28.70%)p 2.48( 71.20%)d 0.00( 0.10%) 0.0001 -0.5355 0.0150 0.0014 -0.8144 -0.0128 0.1190 0.0049 0.1848 0.0174 0.0081 0.0112 -0.0018 -0.0238 0.0144 6. (1.97953) BD ( 1) N 2 - C 18 ( 61.46%) 0.7840* N 2 s( 29.30%)p 2.41( 70.66%)d 0.00( 0.04%) -0.0002 0.5413 0.0037 0.0006 0.3824 0.0025 -0.6678 -0.0139 0.3379 -0.0076 -0.0084 0.0080 -0.0160 -0.0002 -0.0018 ( 38.54%) 0.6208* C 18 s( 22.88%)p 3.36( 76.99%)d 0.01( 0.13%) 0.0002 0.4780 -0.0175 0.0019 -0.4364 -0.0204 0.6751 0.0034 -0.3495 -0.0320 -0.0236 0.0128 -0.0188 -0.0111 -0.0106 7. (1.97412) BD ( 1) C 3 - C 4 ( 50.78%) 0.7126* C 3 s( 35.41%)p 1.82( 64.55%)d 0.00( 0.04%) -0.0002 0.5950 0.0038 0.0004 -0.4908 0.0130 -0.6353 -0.0071 -0.0282 -0.0088 0.0154 0.0013 0.0008 -0.0039 -0.0101 ( 49.22%) 0.7016* C 4 s( 34.98%)p 1.86( 64.98%)d 0.00( 0.04%) 0.0000 0.5914 -0.0044 0.0027 0.5424 0.0195 0.5939 -0.0046 0.0495 -0.0069 0.0163 0.0015 0.0029 -0.0021 -0.0116 8. (1.65607) BD ( 2) C 3 - C 4 ( 49.01%) 0.7001* C 3 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 -0.0042 0.0085 0.0001 0.1926 -0.0065 -0.1954 0.0129 0.9613 -0.0075 0.0010 -0.0164 -0.0073 -0.0052 0.0025 ( 50.99%) 0.7141* C 4 s( 0.01%)p99.99( 99.95%)d 3.50( 0.04%) -0.0000 -0.0090 0.0045 0.0007 0.1815 -0.0058 -0.2362 0.0019 0.9543 -0.0058 0.0020 0.0042 0.0163 0.0051 0.0065 9. (1.97480) BD ( 1) C 3 - C 8 ( 50.69%) 0.7120* C 3 s( 35.79%)p 1.79( 64.17%)d 0.00( 0.04%) -0.0002 0.5982 0.0040 0.0008 -0.2402 0.0155 0.7373 0.0030 0.2006 0.0016 -0.0095 -0.0037 0.0067 -0.0119 -0.0080 ( 49.31%) 0.7022* C 8 s( 34.71%)p 1.88( 65.25%)d 0.00( 0.04%) -0.0000 0.5891 -0.0043 0.0026 0.3138 0.0200 -0.7142 -0.0006 -0.2088 -0.0037 -0.0105 -0.0039 0.0087 -0.0109 -0.0096 10. (1.97364) BD ( 1) C 4 - C 5 ( 49.79%) 0.7056* C 4 s( 35.85%)p 1.79( 64.11%)d 0.00( 0.04%) -0.0000 0.5986 -0.0126 0.0002 -0.7741 -0.0221 0.0966 -0.0284 0.1768 -0.0011 -0.0062 -0.0080 0.0024 0.0136 -0.0095 ( 50.21%) 0.7086* C 5 s( 36.03%)p 1.77( 63.93%)d 0.00( 0.04%) -0.0002 0.6001 -0.0117 -0.0003 0.7766 0.0109 -0.1071 -0.0297 -0.1538 -0.0089 -0.0004 -0.0059 0.0010 0.0147 -0.0104 11. (1.97927) BD ( 1) C 4 - H 17 ( 61.68%) 0.7854* C 4 s( 29.13%)p 2.43( 70.82%)d 0.00( 0.05%) 0.0003 -0.5395 -0.0131 0.0024 -0.2683 0.0127 0.7622 -0.0091 0.2347 0.0000 0.0111 0.0036 -0.0099 0.0138 0.0099 ( 38.32%) 0.6190* H 17 s(100.00%) -1.0000 -0.0013 12. (1.98021) BD ( 1) C 5 - C 6 ( 50.10%) 0.7078* C 5 s( 34.30%)p 1.91( 65.66%)d 0.00( 0.04%) -0.0001 0.5856 -0.0035 0.0030 -0.3121 -0.0245 0.7181 -0.0003 0.2071 0.0039 -0.0110 -0.0037 0.0083 -0.0112 -0.0103 ( 49.90%) 0.7064* C 6 s( 38.04%)p 1.63( 61.92%)d 0.00( 0.04%) -0.0001 0.6167 0.0095 0.0014 0.2070 -0.0068 -0.7375 -0.0034 -0.1800 0.0007 -0.0087 -0.0017 0.0068 -0.0133 -0.0071 13. (1.66482) BD ( 2) C 5 - C 6 ( 51.93%) 0.7206* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 -0.0031 0.0009 0.0002 0.1654 -0.0015 -0.2038 0.0023 0.9647 -0.0083 0.0029 0.0026 0.0182 0.0042 0.0059 ( 48.07%) 0.6934* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 -0.0009 0.0006 -0.0000 0.1712 -0.0024 -0.1886 0.0029 0.9667 -0.0125 -0.0049 0.0133 -0.0119 -0.0002 -0.0088 14. (1.97864) BD ( 1) C 5 - H 16 ( 61.87%) 0.7866* C 5 s( 29.63%)p 2.37( 70.32%)d 0.00( 0.05%) 0.0003 -0.5442 -0.0116 0.0024 0.5204 -0.0148 0.6557 -0.0021 0.0476 0.0019 -0.0184 -0.0009 -0.0024 0.0038 0.0120 ( 38.13%) 0.6175* H 16 s(100.00%) -1.0000 -0.0012 15. (1.97481) BD ( 1) C 6 - C 7 ( 50.35%) 0.7095* C 6 s( 36.77%)p 1.72( 63.20%)d 0.00( 0.04%) -0.0003 0.6063 0.0018 0.0013 0.4791 -0.0314 0.6322 0.0121 0.0390 0.0077 0.0159 0.0015 0.0012 -0.0057 -0.0085 ( 49.65%) 0.7047* C 7 s( 34.39%)p 1.91( 65.56%)d 0.00( 0.04%) 0.0001 0.5864 -0.0070 0.0023 -0.5333 -0.0294 -0.6077 0.0057 -0.0307 0.0064 0.0168 0.0002 0.0018 -0.0036 -0.0120 16. (1.99135) BD ( 1) C 6 - O 11 ( 32.67%) 0.5715* C 6 s( 25.00%)p 2.99( 74.79%)d 0.01( 0.21%) -0.0002 0.4995 -0.0220 -0.0055 -0.8339 -0.0283 0.1404 0.0318 0.1756 0.0116 -0.0144 -0.0158 0.0030 0.0353 -0.0194 ( 67.33%) 0.8206* O 11 s( 32.75%)p 2.05( 67.18%)d 0.00( 0.07%) -0.0000 0.5723 -0.0011 -0.0001 0.7773 0.0053 -0.1903 0.0042 -0.1772 -0.0001 -0.0174 -0.0097 0.0062 0.0096 -0.0126 17. (1.97482) BD ( 1) C 7 - C 8 ( 49.81%) 0.7057* C 7 s( 35.95%)p 1.78( 64.02%)d 0.00( 0.04%) -0.0001 0.5994 -0.0114 -0.0000 0.7765 0.0205 -0.0954 0.0292 -0.1637 0.0030 -0.0072 -0.0071 0.0024 0.0132 -0.0098 ( 50.19%) 0.7085* C 8 s( 35.96%)p 1.78( 64.00%)d 0.00( 0.04%) -0.0001 0.5996 -0.0105 0.0000 -0.7796 -0.0107 0.1119 0.0316 0.1361 0.0080 -0.0014 -0.0054 0.0010 0.0153 -0.0104 18. (1.72655) BD ( 2) C 7 - C 8 ( 49.08%) 0.7006* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0026 -0.0005 -0.0002 0.1765 -0.0013 -0.2011 0.0012 0.9633 -0.0093 -0.0058 0.0145 -0.0111 -0.0000 -0.0086 ( 50.92%) 0.7136* C 8 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0001 0.0099 -0.0001 0.0002 0.1461 0.0005 -0.2101 0.0025 0.9664 -0.0078 0.0029 -0.0174 -0.0062 -0.0045 0.0023 19. (1.97900) BD ( 1) C 7 - H 10 ( 62.27%) 0.7891* C 7 s( 29.63%)p 2.37( 70.32%)d 0.00( 0.05%) -0.0003 0.5442 0.0139 -0.0021 -0.2821 0.0075 0.7614 -0.0113 0.2092 -0.0041 -0.0121 -0.0037 0.0090 -0.0124 -0.0100 ( 37.73%) 0.6143* H 10 s(100.00%) 1.0000 0.0018 20. (1.97949) BD ( 1) C 8 - H 9 ( 61.57%) 0.7847* C 8 s( 29.27%)p 2.41( 70.68%)d 0.00( 0.05%) -0.0003 0.5409 0.0118 -0.0021 0.5207 -0.0161 0.6572 -0.0020 0.0586 0.0034 0.0187 0.0011 0.0027 -0.0045 -0.0121 ( 38.43%) 0.6199* H 9 s(100.00%) 1.0000 0.0013 21. (1.99329) BD ( 1) O 11 - C 12 ( 67.84%) 0.8236* O 11 s( 28.38%)p 2.52( 71.55%)d 0.00( 0.07%) -0.0001 0.5327 -0.0068 -0.0000 -0.5552 -0.0187 -0.6370 0.0094 -0.0321 0.0052 0.0140 0.0008 0.0059 -0.0146 -0.0145 ( 32.16%) 0.5671* C 12 s( 21.20%)p 3.70( 78.53%)d 0.01( 0.26%) 0.0002 0.4592 -0.0336 -0.0019 0.6163 0.0087 0.6343 0.0522 0.0200 0.0091 0.0439 0.0013 0.0021 -0.0025 -0.0264 22. (1.99090) BD ( 1) C 12 - H 13 ( 61.42%) 0.7837* C 12 s( 26.04%)p 2.84( 73.88%)d 0.00( 0.07%) -0.0001 0.5103 -0.0058 -0.0003 -0.7531 0.0147 0.3563 -0.0031 0.2111 -0.0033 -0.0185 -0.0097 0.0044 0.0135 -0.0092 ( 38.58%) 0.6211* H 13 s(100.00%) 1.0000 0.0009 23. (1.99605) BD ( 1) C 12 - H 14 ( 60.64%) 0.7787* C 12 s( 26.42%)p 2.78( 73.51%)d 0.00( 0.07%) 0.0001 0.5139 0.0112 0.0006 -0.0265 -0.0187 -0.3196 0.0006 -0.7949 0.0035 -0.0016 0.0021 0.0167 -0.0032 0.0209 ( 39.36%) 0.6274* H 14 s(100.00%) 1.0000 0.0050 24. (1.99602) BD ( 1) C 12 - H 15 ( 60.61%) 0.7785* C 12 s( 26.41%)p 2.78( 73.52%)d 0.00( 0.07%) -0.0001 -0.5137 -0.0113 -0.0006 -0.2212 0.0188 0.6032 -0.0006 -0.5675 -0.0035 0.0102 -0.0064 0.0215 0.0104 -0.0046 ( 39.39%) 0.6276* H 15 s(100.00%) -1.0000 -0.0051 25. (1.99156) BD ( 1) C 18 - C 19 ( 50.66%) 0.7118* C 18 s( 27.66%)p 2.61( 72.29%)d 0.00( 0.05%) 0.0001 0.5259 -0.0052 0.0013 0.4071 0.0053 0.2550 -0.0152 0.7012 0.0143 0.0072 0.0143 0.0097 0.0022 0.0112 ( 49.34%) 0.7024* C 19 s( 28.87%)p 2.46( 71.08%)d 0.00( 0.05%) 0.0002 0.5373 -0.0015 0.0022 -0.4005 0.0007 -0.2225 -0.0223 -0.7074 -0.0002 0.0025 0.0162 0.0082 0.0033 0.0128 26. (1.98233) BD ( 1) C 18 - H 26 ( 61.93%) 0.7870* C 18 s( 24.25%)p 3.12( 75.68%)d 0.00( 0.07%) -0.0001 0.4923 0.0094 -0.0011 0.5667 -0.0220 -0.2889 -0.0137 -0.5929 0.0016 -0.0081 -0.0215 0.0106 0.0075 0.0036 ( 38.07%) 0.6170* H 26 s(100.00%) 1.0000 0.0055 27. (1.97997) BD ( 1) C 18 - H 27 ( 62.05%) 0.7877* C 18 s( 25.21%)p 2.96( 74.72%)d 0.00( 0.07%) -0.0001 0.5021 0.0039 -0.0012 -0.5661 0.0187 -0.6274 -0.0006 0.1806 -0.0139 0.0214 -0.0074 -0.0069 -0.0013 -0.0107 ( 37.95%) 0.6160* H 27 s(100.00%) 1.0000 0.0015 28. (1.99040) BD ( 1) C 19 - O 20 ( 32.85%) 0.5732* C 19 s( 20.45%)p 3.88( 79.30%)d 0.01( 0.25%) 0.0001 0.4513 -0.0299 -0.0014 0.5327 0.0544 0.6890 0.0151 -0.1766 0.0123 0.0400 -0.0099 -0.0147 -0.0103 -0.0219 ( 67.15%) 0.8194* O 20 s( 27.61%)p 2.62( 72.31%)d 0.00( 0.08%) -0.0001 0.5254 -0.0065 -0.0009 -0.5254 0.0084 -0.6467 -0.0142 0.1689 0.0087 0.0208 -0.0015 -0.0032 0.0103 -0.0159 29. (1.98130) BD ( 1) C 19 - H 24 ( 61.58%) 0.7847* C 19 s( 25.44%)p 2.93( 74.48%)d 0.00( 0.08%) -0.0002 0.5044 -0.0016 -0.0009 0.4973 -0.0034 -0.6373 0.0256 0.3011 0.0055 -0.0217 0.0089 -0.0108 -0.0049 -0.0078 ( 38.42%) 0.6199* H 24 s(100.00%) 1.0000 0.0027 30. (1.98775) BD ( 1) C 19 - H 25 ( 60.75%) 0.7794* C 19 s( 25.22%)p 2.96( 74.70%)d 0.00( 0.08%) 0.0001 -0.5019 -0.0172 0.0006 0.5519 -0.0177 -0.2556 0.0151 -0.6135 -0.0116 0.0108 0.0213 -0.0086 -0.0093 -0.0067 ( 39.25%) 0.6265* H 25 s(100.00%) -1.0000 -0.0070 31. (1.99007) BD ( 1) O 20 - C 21 ( 67.11%) 0.8192* O 20 s( 27.48%)p 2.64( 72.43%)d 0.00( 0.08%) -0.0001 0.5242 -0.0066 -0.0009 -0.4112 0.0111 0.6806 0.0152 -0.3027 -0.0016 -0.0193 0.0122 -0.0106 0.0059 -0.0116 ( 32.89%) 0.5735* C 21 s( 20.40%)p 3.89( 79.35%)d 0.01( 0.25%) 0.0000 0.4507 -0.0295 -0.0015 0.4117 0.0515 -0.7174 -0.0120 0.3256 0.0217 -0.0317 0.0148 -0.0250 -0.0195 -0.0161 32. (1.98185) BD ( 1) C 21 - H 22 ( 61.59%) 0.7848* C 21 s( 25.44%)p 2.93( 74.48%)d 0.00( 0.08%) -0.0002 0.5044 -0.0012 -0.0009 0.6059 -0.0066 0.5945 -0.0150 -0.1536 0.0200 0.0234 -0.0073 -0.0050 0.0012 -0.0110 ( 38.41%) 0.6198* H 22 s(100.00%) 1.0000 0.0026 33. (1.98787) BD ( 1) C 21 - H 23 ( 60.62%) 0.7786* C 21 s( 25.35%)p 2.94( 74.58%)d 0.00( 0.08%) -0.0001 0.5032 0.0167 -0.0005 -0.5406 0.0207 0.2827 0.0156 0.6106 0.0010 -0.0084 -0.0217 0.0121 0.0080 0.0052 ( 39.38%) 0.6276* H 23 s(100.00%) 1.0000 0.0064 34. (1.99934) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 0.0001 0.0000 0.0001 0.0000 -0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 35. (1.99937) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0003 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 36. (1.99897) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 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 37. (1.99906) CR ( 1) C 4 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 38. (1.99902) CR ( 1) C 5 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 39. (1.99876) CR ( 1) C 6 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 40. (1.99904) CR ( 1) C 7 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 41. (1.99905) CR ( 1) C 8 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 42. (1.99975) CR ( 1) O 11 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 43. (1.99943) CR ( 1) C 12 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 44. (1.99932) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0001 0.0000 -0.0003 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 45. (1.99927) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0001 0.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 46. (1.99981) CR ( 1) O 20 s(100.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 47. (1.99927) CR ( 1) C 21 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0002 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 48. (1.80159) LP ( 1) N 2 s( 6.08%)p15.45( 93.89%)d 0.00( 0.03%) 0.0003 0.2463 -0.0096 -0.0005 -0.1004 0.0058 -0.3182 0.0058 -0.9096 0.0120 -0.0012 0.0004 -0.0091 0.0017 -0.0146 49. (1.96336) LP ( 1) O 11 s( 38.84%)p 1.57( 61.10%)d 0.00( 0.06%) -0.0002 0.6232 0.0038 -0.0002 -0.2395 0.0033 0.7200 -0.0035 0.1875 -0.0013 0.0133 0.0019 -0.0084 0.0171 0.0061 50. (1.85102) LP ( 2) O 11 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0017 0.0001 -0.0000 0.1707 -0.0004 -0.1960 0.0005 0.9652 -0.0023 -0.0068 0.0095 -0.0245 -0.0034 -0.0125 51. (1.96722) LP ( 1) O 20 s( 44.89%)p 1.23( 55.05%)d 0.00( 0.06%) -0.0001 0.6700 0.0058 0.0009 0.7339 -0.0030 -0.0248 -0.0000 0.1061 -0.0006 0.0017 -0.0062 -0.0027 -0.0220 0.0080 52. (1.92176) LP ( 2) O 20 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0012 0.0072 0.0006 0.1220 0.0007 -0.3414 0.0023 -0.9315 0.0066 0.0095 0.0252 0.0009 -0.0034 0.0073 53. (0.00480) RY*( 1) C 1 s( 0.80%)p99.99( 92.13%)d 8.82( 7.07%) 0.0000 -0.0057 0.0893 0.0010 -0.0289 -0.7694 0.0271 0.5713 0.0106 -0.0347 0.0084 -0.1582 0.0547 0.1915 0.0774 54. (0.00219) RY*( 2) C 1 s( 1.10%)p63.58( 69.81%)d26.50( 29.10%) 0.0000 -0.0008 0.0994 -0.0331 -0.0189 0.4559 -0.0183 0.6801 -0.0173 -0.1634 0.2025 0.3291 0.3386 -0.0417 -0.1589 55. (0.00121) RY*( 3) C 1 s( 13.37%)p 3.41( 45.66%)d 3.06( 40.97%) -0.0000 0.0136 0.3651 0.0161 -0.0260 0.3219 -0.0281 0.3446 0.0074 0.4824 -0.3061 -0.3339 -0.4125 -0.0359 0.1817 56. (0.00116) RY*( 4) C 1 s( 33.94%)p 1.69( 57.25%)d 0.26( 8.82%) 0.0000 -0.0147 0.5789 0.0629 0.0117 0.0683 0.0014 -0.0941 0.0170 -0.7473 0.0028 -0.2080 -0.2083 0.0252 0.0296 57. (0.00048) RY*( 5) C 1 s( 27.80%)p 0.40( 11.11%)d 2.20( 61.09%) -0.0000 0.0091 0.5272 0.0007 -0.0155 -0.1504 -0.0087 -0.1981 0.0020 0.2212 -0.0692 0.1554 0.5570 -0.3881 0.3479 58. (0.00022) RY*( 6) C 1 s( 17.08%)p 0.70( 11.94%)d 4.16( 70.99%) -0.0000 0.0092 0.3995 0.1054 -0.0035 0.0078 -0.0006 -0.1880 -0.0048 0.2897 0.2923 0.2782 -0.0142 0.7290 -0.1239 59. (0.00014) RY*( 7) C 1 s( 0.09%)p34.40( 3.02%)d99.99( 96.89%) -0.0000 -0.0033 -0.0066 0.0287 -0.0039 -0.0910 -0.0282 0.0393 0.0010 -0.1399 -0.6878 0.6620 -0.2019 0.0995 0.0828 60. (0.00006) RY*( 8) C 1 s( 8.20%)p 1.00( 8.18%)d10.20( 83.62%) 61. (0.00002) RY*( 9) C 1 s( 96.32%)p 0.01( 0.52%)d 0.03( 3.16%) 62. (0.00002) RY*(10) C 1 s( 1.32%)p 0.53( 0.69%)d74.49( 97.99%) 63. (0.00621) RY*( 1) N 2 s( 0.71%)p99.99( 98.09%)d 1.68( 1.20%) 0.0000 0.0182 0.0825 -0.0026 0.0077 0.1641 0.0075 0.4777 0.0143 0.8517 -0.0200 0.0666 0.0457 -0.0148 0.0697 64. (0.00144) RY*( 2) N 2 s( 1.57%)p50.91( 80.02%)d11.72( 18.41%) -0.0000 0.0031 0.1250 -0.0091 -0.0037 -0.3940 0.0036 -0.6693 -0.0025 0.4438 0.4197 0.0863 -0.0213 0.0098 -0.0020 65. (0.00112) RY*( 3) N 2 s( 23.62%)p 2.46( 58.01%)d 0.78( 18.37%) -0.0000 -0.0015 0.4841 -0.0431 -0.0007 -0.6570 -0.0056 0.3646 -0.0060 -0.1245 -0.0502 0.0082 -0.1742 -0.3882 0.0062 66. (0.00082) RY*( 4) N 2 s( 73.51%)p 0.23( 16.59%)d 0.13( 9.89%) -0.0000 -0.0010 0.8572 0.0167 -0.0066 0.3792 -0.0034 -0.1203 -0.0079 -0.0872 0.0137 -0.0522 0.1546 0.2685 -0.0046 67. (0.00051) RY*( 5) N 2 s( 0.05%)p17.84( 0.86%)d99.99( 99.09%) -0.0000 -0.0027 0.0203 -0.0080 -0.0110 -0.0832 0.0057 -0.0206 0.0012 -0.0336 -0.2694 0.9082 0.0830 0.1712 -0.2391 68. (0.00027) RY*( 6) N 2 s( 0.04%)p99.99( 5.77%)d99.99( 94.19%) 0.0000 0.0009 0.0167 0.0089 -0.0029 0.1334 -0.0061 -0.1857 0.0035 0.0734 -0.1937 -0.0902 0.5557 -0.6367 -0.4267 69. (0.00018) RY*( 7) N 2 s( 0.45%)p50.21( 22.57%)d99.99( 76.98%) -0.0000 -0.0003 0.0650 0.0165 -0.0198 0.4633 0.0089 -0.0927 0.0035 -0.0445 0.2405 0.2827 -0.5756 -0.5435 0.0730 70. (0.00007) RY*( 8) N 2 s( 0.38%)p43.66( 16.68%)d99.99( 82.94%) 71. (0.00002) RY*( 9) N 2 s( 99.65%)p 0.00( 0.29%)d 0.00( 0.06%) 72. (0.00003) RY*(10) N 2 s( 0.06%)p19.16( 1.23%)d99.99( 98.71%) 73. (0.00614) RY*( 1) C 3 s( 0.04%)p99.99( 94.67%)d99.99( 5.29%) -0.0000 -0.0019 0.0147 0.0138 0.0016 -0.0937 0.0006 -0.9670 0.0144 0.0506 -0.1994 0.1002 0.0310 -0.0390 -0.0252 74. (0.00454) RY*( 2) C 3 s( 1.31%)p69.24( 90.47%)d 6.30( 8.23%) -0.0000 -0.0219 0.1121 -0.0051 0.0098 0.9433 -0.0021 -0.0944 0.0039 -0.0768 0.1029 0.1012 0.0090 -0.2475 0.0105 75. (0.00237) RY*( 3) C 3 s( 6.42%)p10.96( 70.39%)d 3.61( 23.19%) 0.0000 -0.0085 0.2531 0.0110 -0.0072 -0.0993 0.0068 -0.0614 -0.0132 -0.8306 -0.0292 -0.4122 0.1059 -0.1524 0.1635 76. (0.00153) RY*( 4) C 3 s( 0.85%)p26.27( 22.22%)d90.97( 76.93%) -0.0000 -0.0032 0.0580 0.0713 0.0008 -0.0888 0.0114 0.0040 0.0109 -0.4626 0.2613 0.7511 -0.1259 0.2287 -0.2623 77. (0.00070) RY*( 5) C 3 s( 82.29%)p 0.10( 8.27%)d 0.11( 9.44%) 0.0000 0.0110 0.9052 -0.0580 0.0194 -0.1386 -0.0048 0.0687 -0.0133 0.2412 -0.0684 0.1028 -0.1668 -0.2141 -0.0743 78. (0.00065) RY*( 6) C 3 s( 3.93%)p 0.22( 0.88%)d24.24( 95.20%) -0.0000 0.0030 0.1975 -0.0167 0.0051 -0.0013 -0.0033 0.0162 0.0073 0.0917 0.1122 0.1823 0.8859 0.2151 0.2741 79. (0.00016) RY*( 7) C 3 s( 0.71%)p 9.22( 6.51%)d99.99( 92.79%) 0.0000 0.0035 0.0839 -0.0016 0.0072 -0.0544 0.0161 -0.2125 -0.0017 0.1289 0.8951 -0.2705 -0.1529 0.1323 0.1123 80. (0.00010) RY*( 8) C 3 s( 10.10%)p 0.59( 5.96%)d 8.31( 83.94%) 0.0000 -0.0089 0.2310 0.2180 -0.0217 0.2408 0.0036 -0.0315 0.0046 -0.0115 -0.2332 -0.2205 -0.1747 0.8402 0.0015 81. (0.00008) RY*( 9) C 3 s( 74.85%)p 0.01( 0.65%)d 0.33( 24.50%) 82. (0.00002) RY*(10) C 3 s( 19.60%)p 0.01( 0.12%)d 4.10( 80.28%) 83. (0.00468) RY*( 1) C 4 s( 0.62%)p99.99( 93.49%)d 9.45( 5.89%) 0.0000 -0.0100 0.0738 0.0261 0.0109 0.3325 -0.0228 -0.8807 -0.0059 -0.2191 0.1641 0.0238 -0.0699 0.1625 0.0097 84. (0.00294) RY*( 2) C 4 s( 0.16%)p99.99( 98.27%)d 9.53( 1.57%) -0.0000 0.0131 0.0347 -0.0164 -0.0277 0.9221 -0.0131 0.3595 0.0067 -0.0477 -0.0907 -0.0362 -0.0099 0.0777 0.0040 85. (0.00073) RY*( 3) C 4 s( 6.85%)p 5.82( 39.88%)d 7.77( 53.27%) -0.0000 0.0022 0.2582 0.0435 -0.0043 0.0785 0.0045 -0.1037 -0.0038 0.6179 -0.0475 0.6196 0.3610 0.1039 -0.0738 86. (0.00065) RY*( 4) C 4 s( 1.37%)p35.87( 49.10%)d36.19( 49.53%) -0.0000 0.0024 0.1153 0.0198 0.0025 0.0925 -0.0005 -0.1406 0.0086 0.6802 0.1501 -0.6195 -0.1321 -0.2163 0.1573 87. (0.00044) RY*( 5) C 4 s( 90.22%)p 0.08( 7.43%)d 0.03( 2.35%) -0.0000 0.0019 0.9471 0.0720 -0.0132 -0.0795 0.0161 0.0988 0.0023 -0.2403 0.0143 -0.0761 -0.0772 -0.0985 -0.0428 88. (0.00009) RY*( 6) C 4 s( 5.52%)p 0.29( 1.59%)d16.82( 92.89%) 89. (0.00004) RY*( 7) C 4 s( 40.49%)p 0.02( 0.72%)d 1.45( 58.79%) 90. (0.00004) RY*( 8) C 4 s( 11.79%)p 0.43( 5.04%)d 7.05( 83.17%) 91. (0.00002) RY*( 9) C 4 s( 39.18%)p 0.09( 3.34%)d 1.47( 57.49%) 92. (0.00002) RY*(10) C 4 s( 3.82%)p 0.33( 1.28%)d24.82( 94.90%) 93. (0.00376) RY*( 1) C 5 s( 0.09%)p99.99( 92.96%)d81.58( 6.96%) 0.0000 -0.0132 0.0139 0.0220 -0.0188 -0.4529 -0.0164 -0.8433 0.0002 -0.1124 -0.2583 -0.0267 0.0219 0.0013 0.0407 94. (0.00275) RY*( 2) C 5 s( 0.26%)p99.99( 98.31%)d 5.53( 1.43%) 0.0000 0.0089 0.0497 0.0064 0.0179 -0.8504 -0.0253 0.4261 -0.0084 0.2781 -0.0168 -0.0158 -0.0234 0.1149 0.0067 95. (0.00080) RY*( 3) C 5 s( 0.55%)p49.64( 27.55%)d99.99( 71.90%) -0.0000 0.0001 0.0743 0.0055 0.0031 0.1169 -0.0013 -0.1075 0.0120 0.5001 -0.2210 0.6336 -0.3733 0.0207 -0.3591 96. (0.00057) RY*( 4) C 5 s( 0.06%)p99.99( 68.29%)d99.99( 31.64%) -0.0000 -0.0001 0.0232 -0.0104 -0.0001 0.1557 0.0014 -0.1985 -0.0014 0.7870 0.1333 -0.2582 0.4141 0.0288 0.2442 97. (0.00037) RY*( 5) C 5 s( 94.46%)p 0.00( 0.45%)d 0.05( 5.10%) -0.0000 0.0010 0.9659 0.1075 0.0166 0.0028 0.0097 -0.0102 -0.0025 -0.0631 0.1149 -0.0059 0.0503 -0.1857 -0.0265 98. (0.00008) RY*( 6) C 5 s( 4.83%)p 0.31( 1.50%)d19.39( 93.67%) 99. (0.00005) RY*( 7) C 5 s( 33.52%)p 0.10( 3.50%)d 1.88( 62.98%) 100. (0.00003) RY*( 8) C 5 s( 0.41%)p 9.79( 4.00%)d99.99( 95.60%) 101. (0.00003) RY*( 9) C 5 s( 64.57%)p 0.04( 2.86%)d 0.50( 32.57%) 102. (0.00002) RY*(10) C 5 s( 1.30%)p 0.55( 0.71%)d75.31( 97.99%) 103. (0.00708) RY*( 1) C 6 s( 1.09%)p89.35( 97.11%)d 1.66( 1.81%) 0.0000 0.0392 0.0741 -0.0619 -0.0181 0.5659 0.0245 -0.7656 0.0085 -0.2523 -0.1008 -0.0398 0.0064 0.0790 -0.0064 104. (0.00452) RY*( 2) C 6 s( 0.02%)p99.99( 86.09%)d99.99( 13.88%) 0.0000 0.0112 -0.0103 -0.0043 0.0192 0.7146 0.0085 0.5914 -0.0017 -0.0054 -0.3380 -0.0972 0.0479 0.1125 -0.0133 105. (0.00216) RY*( 3) C 6 s( 0.01%)p21.09( 0.27%)d99.99( 99.72%) 0.0000 0.0001 0.0112 -0.0011 -0.0038 -0.0069 0.0040 0.0086 -0.0183 -0.0467 -0.2312 0.8656 -0.2190 0.1009 -0.3692 106. (0.00159) RY*( 4) C 6 s( 54.67%)p 0.02( 0.86%)d 0.81( 44.47%) -0.0000 0.0027 0.7376 -0.0518 -0.0279 -0.0838 0.0170 0.0007 0.0079 0.0217 -0.3693 0.0211 0.1225 -0.5347 0.0835 107. (0.00073) RY*( 5) C 6 s( 0.01%)p 1.00( 18.03%)d 4.55( 81.96%) -0.0000 -0.0002 0.0078 -0.0047 0.0004 -0.0815 -0.0001 0.0782 0.0028 -0.4093 0.0650 0.2675 0.8136 0.1926 0.2116 108. (0.00058) RY*( 6) C 6 s( 0.01%)p99.99( 81.74%)d99.99( 18.25%) -0.0000 0.0004 0.0113 0.0034 -0.0033 -0.1438 0.0023 0.1801 -0.0142 -0.8741 -0.0083 -0.1692 -0.3720 -0.0959 -0.0785 109. (0.00025) RY*( 7) C 6 s( 17.85%)p 0.66( 11.76%)d 3.94( 70.39%) -0.0000 0.0190 0.3958 0.1467 -0.0291 0.3116 -0.0032 0.1396 0.0047 -0.0108 0.7753 0.2329 -0.1546 -0.0543 0.1477 110. (0.00015) RY*( 8) C 6 s( 29.12%)p 0.12( 3.52%)d 2.31( 67.36%) 0.0000 -0.0132 0.5345 0.0725 0.0226 -0.1823 -0.0068 0.0004 -0.0054 0.0377 -0.0947 -0.1934 -0.0873 0.7787 -0.1148 111. (0.00008) RY*( 9) C 6 s( 75.55%)p 0.01( 0.53%)d 0.32( 23.92%) 112. (0.00001) RY*(10) C 6 s( 21.85%)p 0.01( 0.24%)d 3.57( 77.92%) 113. (0.00486) RY*( 1) C 7 s( 0.49%)p99.99( 94.34%)d10.66( 5.18%) 0.0000 -0.0113 0.0617 0.0304 -0.0018 -0.5350 0.0283 0.7667 0.0074 0.2615 0.1539 0.0020 -0.0682 0.1523 0.0157 114. (0.00334) RY*( 2) C 7 s( 0.06%)p99.99( 98.31%)d28.52( 1.63%) 0.0000 0.0072 0.0228 -0.0012 0.0351 -0.8186 0.0072 -0.5583 -0.0054 0.0089 -0.1177 -0.0250 0.0184 0.0382 -0.0024 115. (0.00069) RY*( 3) C 7 s( 0.05%)p64.29( 2.92%)d99.99( 97.03%) -0.0000 0.0002 0.0173 0.0125 0.0022 -0.0256 -0.0020 0.0197 0.0093 -0.1676 0.1414 -0.8807 -0.3275 -0.2051 0.1594 116. (0.00059) RY*( 4) C 7 s( 0.07%)p99.99( 94.02%)d82.74( 5.91%) -0.0000 0.0003 0.0245 0.0107 0.0019 0.1550 -0.0017 -0.2130 0.0075 0.9331 -0.0212 -0.1062 -0.2046 -0.0621 -0.0401 117. (0.00047) RY*( 5) C 7 s( 98.05%)p 0.00( 0.37%)d 0.02( 1.58%) 0.0000 0.0024 0.9860 0.0914 0.0104 0.0371 -0.0175 -0.0246 -0.0056 -0.0352 0.0206 0.0232 0.0429 -0.0939 -0.0648 118. (0.00010) RY*( 6) C 7 s( 0.58%)p 3.59( 2.09%)d99.99( 97.32%) 119. (0.00003) RY*( 7) C 7 s( 99.87%)p 0.00( 0.08%)d 0.00( 0.05%) 120. (0.00003) RY*( 8) C 7 s( 0.09%)p31.56( 2.81%)d99.99( 97.10%) 121. (0.00003) RY*( 9) C 7 s( 0.53%)p 8.43( 4.43%)d99.99( 95.05%) 122. (0.00002) RY*(10) C 7 s( 0.25%)p 3.09( 0.77%)d99.99( 98.98%) 123. (0.00404) RY*( 1) C 8 s( 0.23%)p99.99( 92.89%)d30.03( 6.88%) 0.0000 -0.0119 0.0414 0.0209 0.0207 0.4891 0.0150 0.8237 -0.0010 0.1029 -0.2565 -0.0295 0.0102 0.0234 0.0386 124. (0.00258) RY*( 2) C 8 s( 0.03%)p99.99( 98.37%)d49.64( 1.60%) -0.0000 -0.0124 -0.0026 0.0127 0.0167 -0.8348 -0.0242 0.4727 -0.0063 0.2499 0.0131 0.0283 0.0273 -0.1191 -0.0083 125. (0.00071) RY*( 3) C 8 s( 3.64%)p 1.01( 3.67%)d25.47( 92.69%) -0.0000 0.0010 0.1880 0.0321 -0.0013 -0.0339 -0.0047 0.0213 0.0092 -0.1871 -0.1996 0.7191 -0.4613 -0.0005 -0.3964 126. (0.00059) RY*( 4) C 8 s( 1.24%)p71.69( 88.96%)d 7.90( 9.80%) -0.0000 0.0001 0.1032 0.0420 -0.0034 -0.1380 0.0017 0.2090 -0.0062 -0.9093 0.0895 -0.0125 0.2679 -0.0497 0.1250 127. (0.00030) RY*( 5) C 8 s( 93.37%)p 0.02( 2.26%)d 0.05( 4.38%) -0.0000 0.0022 0.9607 0.1033 -0.0155 0.0246 -0.0098 -0.0482 -0.0013 0.1390 0.1246 -0.1252 0.0505 -0.0891 0.0454 128. (0.00010) RY*( 6) C 8 s( 5.95%)p 0.25( 1.52%)d15.57( 92.54%) 129. (0.00004) RY*( 7) C 8 s( 58.60%)p 0.01( 0.83%)d 0.69( 40.58%) 130. (0.00004) RY*( 8) C 8 s( 1.21%)p 4.83( 5.85%)d76.84( 92.94%) 131. (0.00002) RY*( 9) C 8 s( 10.18%)p 0.56( 5.74%)d 8.26( 84.08%) 132. (0.00001) RY*(10) C 8 s( 25.61%)p 0.00( 0.04%)d 2.90( 74.35%) 133. (0.00107) RY*( 1) H 9 s(100.00%) -0.0013 1.0000 134. (0.00125) RY*( 1) H 10 s(100.00%) -0.0018 1.0000 135. (0.00271) RY*( 1) O 11 s( 19.92%)p 3.55( 70.77%)d 0.47( 9.31%) 0.0000 0.0102 0.4459 -0.0167 -0.0068 0.2383 -0.0097 -0.7743 -0.0007 -0.2265 -0.1679 0.0244 0.0598 -0.2371 0.0672 136. (0.00240) RY*( 2) O 11 s( 0.01%)p99.99( 97.30%)d99.99( 2.69%) 0.0000 0.0003 0.0101 -0.0008 -0.0007 0.1760 0.0002 -0.2146 -0.0024 0.9466 -0.0401 0.0404 -0.1366 -0.0275 -0.0648 137. (0.00058) RY*( 3) O 11 s( 9.02%)p 8.41( 75.84%)d 1.68( 15.14%) -0.0000 0.0037 0.2987 0.0308 0.0001 0.7501 -0.0058 0.4404 -0.0013 -0.0434 0.2660 0.1259 -0.0192 -0.2485 0.0512 138. (0.00026) RY*( 4) O 11 s( 0.02%)p 0.44( 0.01%)d99.99( 99.98%) -0.0000 -0.0000 0.0106 0.0074 0.0005 0.0013 -0.0006 0.0063 0.0030 0.0049 0.1343 -0.8955 -0.3163 -0.2216 0.1751 139. (0.00016) RY*( 5) O 11 s( 67.12%)p 0.28( 19.01%)d 0.21( 13.87%) -0.0000 -0.0029 0.7744 0.2674 -0.0072 -0.2956 -0.0008 0.2988 0.0012 0.1157 -0.2701 -0.1004 0.0267 0.2319 -0.0341 140. (0.00008) RY*( 6) O 11 s( 40.38%)p 0.47( 18.84%)d 1.01( 40.78%) 141. (0.00004) RY*( 7) O 11 s( 55.31%)p 0.13( 7.41%)d 0.67( 37.29%) 142. (0.00001) RY*( 8) O 11 s( 1.57%)p 1.41( 2.22%)d61.23( 96.21%) 143. (0.00001) RY*( 9) O 11 s( 4.38%)p 1.61( 7.06%)d20.24( 88.56%) 144. (0.00001) RY*(10) O 11 s( 2.31%)p 0.78( 1.80%)d41.57( 95.90%) 145. (0.00235) RY*( 1) C 12 s( 20.37%)p 2.46( 50.10%)d 1.45( 29.53%) -0.0000 0.0062 0.4475 -0.0584 0.0068 -0.6035 0.0513 -0.3645 0.0093 0.0336 -0.0209 0.1074 0.0871 -0.5216 0.0610 146. (0.00163) RY*( 2) C 12 s( 0.74%)p99.99( 94.95%)d 5.85( 4.31%) 0.0000 -0.0251 -0.0263 0.0778 -0.0425 -0.3748 -0.0182 0.8644 0.0037 0.2441 0.0909 0.0470 0.0088 -0.1805 0.0050 147. (0.00156) RY*( 3) C 12 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) -0.0000 -0.0003 0.0015 0.0009 0.0032 -0.0034 -0.0043 0.0092 0.0204 0.0014 0.0183 0.5972 0.7535 0.2575 0.0917 148. (0.00039) RY*( 4) C 12 s( 9.27%)p 2.58( 23.91%)d 7.21( 66.82%) -0.0000 0.0004 0.2961 0.0709 0.0141 -0.4776 0.0189 -0.0493 0.0014 0.0899 -0.0527 -0.1474 -0.1539 0.7874 0.0034 149. (0.00027) RY*( 5) C 12 s( 0.01%)p99.99( 95.57%)d99.99( 4.42%) -0.0000 0.0000 0.0109 0.0022 0.0009 -0.1719 -0.0007 0.1937 0.0044 -0.9427 0.0578 -0.1490 0.1019 0.0066 0.0905 150. (0.00003) RY*( 6) C 12 s( 13.93%)p 0.26( 3.62%)d 5.92( 82.45%) 151. (0.00000) RY*( 7) C 12 s( 1.38%)p 2.74( 3.78%)d68.72( 94.84%) 152. (0.00000) RY*( 8) C 12 s( 57.62%)p 0.46( 26.45%)d 0.28( 15.93%) 153. (0.00000) RY*( 9) C 12 s( 96.20%)p 0.01( 1.12%)d 0.03( 2.68%) 154. (0.00000) RY*(10) C 12 s( 0.41%)p 2.42( 0.99%)d99.99( 98.60%) 155. (0.00055) RY*( 1) H 13 s(100.00%) -0.0009 1.0000 156. (0.00199) RY*( 1) H 14 s(100.00%) -0.0050 1.0000 157. (0.00203) RY*( 1) H 15 s(100.00%) -0.0051 1.0000 158. (0.00089) RY*( 1) H 16 s(100.00%) -0.0012 1.0000 159. (0.00095) RY*( 1) H 17 s(100.00%) -0.0013 1.0000 160. (0.00468) RY*( 1) C 18 s( 1.09%)p83.64( 91.13%)d 7.14( 7.78%) 0.0000 -0.0072 0.1040 0.0057 -0.0304 -0.8399 -0.0084 -0.3549 0.0212 0.2801 -0.1576 -0.1101 0.1785 0.0929 -0.0184 161. (0.00236) RY*( 2) C 18 s( 0.77%)p91.43( 70.48%)d37.30( 28.75%) -0.0000 0.0018 0.0789 -0.0384 -0.0176 0.3404 0.0052 -0.6227 -0.0258 0.4473 0.0027 0.3271 -0.2545 0.2007 0.2747 162. (0.00118) RY*( 3) C 18 s( 2.66%)p23.86( 63.45%)d12.75( 33.89%) -0.0000 0.0151 0.1624 0.0022 -0.0180 0.2535 0.0256 0.1903 -0.0142 0.7299 0.0880 -0.3572 0.2805 -0.2288 -0.2693 163. (0.00085) RY*( 4) C 18 s( 53.73%)p 0.61( 32.51%)d 0.26( 13.76%) -0.0000 -0.0069 0.7292 0.0744 0.0027 0.1429 0.0177 -0.3989 0.0065 -0.3811 0.0442 -0.1984 0.0783 -0.2475 -0.1700 164. (0.00048) RY*( 5) C 18 s( 18.79%)p 0.91( 17.11%)d 3.41( 64.10%) -0.0000 0.0095 0.4328 -0.0219 -0.0142 -0.1411 0.0084 0.3760 -0.0066 0.0975 0.2159 0.0381 0.0144 -0.0825 0.7655 165. (0.00024) RY*( 6) C 18 s( 18.92%)p 0.55( 10.44%)d 3.73( 70.63%) 0.0000 0.0076 0.4207 0.1106 -0.0033 0.0476 -0.0029 0.3151 -0.0006 0.0530 -0.2986 0.4385 0.2079 0.5561 -0.2692 166. (0.00014) RY*( 7) C 18 s( 0.03%)p64.97( 1.80%)d99.99( 98.17%) 0.0000 0.0014 0.0142 -0.0086 -0.0009 0.1137 -0.0204 0.0612 0.0188 0.0246 -0.9068 -0.1620 -0.1369 -0.2582 0.2184 167. (0.00007) RY*( 8) C 18 s( 2.92%)p 3.87( 11.30%)d29.40( 85.79%) 168. (0.00001) RY*( 9) C 18 s( 98.68%)p 0.00( 0.20%)d 0.01( 1.12%) 169. (0.00001) RY*(10) C 18 s( 2.42%)p 0.78( 1.89%)d39.51( 95.68%) 170. (0.00381) RY*( 1) C 19 s( 0.76%)p99.99( 91.12%)d10.70( 8.12%) -0.0000 -0.0313 -0.0486 0.0652 -0.0254 0.9196 -0.0417 0.2388 -0.0069 0.0775 -0.0679 -0.1965 -0.1194 -0.0895 0.1254 171. (0.00304) RY*( 2) C 19 s( 6.82%)p10.59( 72.30%)d 3.06( 20.87%) 0.0000 -0.0059 0.2607 -0.0164 0.0395 0.2962 -0.0197 -0.7902 0.0085 -0.0944 0.2093 -0.0484 0.2859 0.2840 0.0137 172. (0.00188) RY*( 3) C 19 s( 17.13%)p 0.49( 8.35%)d 4.35( 74.52%) -0.0000 0.0038 0.4124 -0.0348 0.0167 -0.1731 0.0068 0.0347 -0.0235 0.2268 -0.1112 -0.5347 -0.4723 0.4273 0.2033 173. (0.00096) RY*( 4) C 19 s( 0.98%)p59.39( 58.44%)d41.24( 40.58%) -0.0000 0.0148 0.0925 0.0328 0.0219 -0.0381 0.0283 -0.0933 -0.0050 -0.7569 -0.4568 -0.0805 -0.0715 -0.1793 0.3916 174. (0.00055) RY*( 5) C 19 s( 25.13%)p 0.79( 19.80%)d 2.19( 55.07%) -0.0000 -0.0013 0.4983 0.0548 0.0118 -0.0239 0.0119 -0.2325 -0.0078 0.3782 -0.1924 0.0905 -0.0881 -0.7054 0.0045 175. (0.00034) RY*( 6) C 19 s( 48.35%)p 0.57( 27.76%)d 0.49( 23.89%) -0.0000 0.0065 0.6929 0.0581 0.0041 0.0539 0.0115 0.4860 -0.0068 -0.1956 0.1820 0.2494 0.3390 0.1673 -0.0247 176. (0.00016) RY*( 7) C 19 s( 5.57%)p 0.61( 3.38%)d16.35( 91.05%) -0.0000 -0.0037 0.0396 0.2326 -0.0013 0.1255 0.0201 -0.1200 0.0054 0.0566 -0.3286 0.6894 -0.4449 0.3450 -0.1017 177. (0.00013) RY*( 8) C 19 s( 5.38%)p 3.02( 16.26%)d14.57( 78.36%) 0.0000 0.0004 0.0903 0.2136 -0.0268 0.0189 -0.0255 -0.0476 0.0110 -0.3981 0.5378 -0.0924 -0.5285 -0.2141 -0.4008 178. (0.00001) RY*( 9) C 19 s( 89.38%)p 0.02( 1.90%)d 0.10( 8.72%) 179. (0.00001) RY*(10) C 19 s( 0.50%)p 2.28( 1.13%)d99.99( 98.37%) 180. (0.00311) RY*( 1) O 20 s( 1.23%)p77.48( 95.39%)d 2.75( 3.38%) -0.0000 -0.0006 0.1069 -0.0299 -0.0004 -0.1992 0.0008 0.3337 0.0020 0.8960 -0.0666 -0.1653 0.0185 0.0348 -0.0228 181. (0.00220) RY*( 2) O 20 s( 21.95%)p 3.03( 66.51%)d 0.53( 11.54%) 0.0000 0.0123 0.4646 -0.0595 -0.0090 -0.7818 0.0012 -0.0171 0.0003 -0.2311 -0.0358 0.0514 0.1553 0.2903 0.0555 182. (0.00052) RY*( 3) O 20 s( 75.70%)p 0.30( 22.93%)d 0.02( 1.37%) -0.0000 -0.0029 0.8653 0.0911 -0.0028 0.4725 0.0026 -0.0697 0.0055 0.0332 -0.0055 0.0164 -0.0594 -0.0246 -0.0960 183. (0.00037) RY*( 4) O 20 s( 0.15%)p99.99( 73.64%)d99.99( 26.21%) -0.0000 -0.0001 0.0378 0.0068 -0.0004 0.0886 -0.0045 0.8048 0.0018 -0.2844 0.4504 -0.1760 -0.0912 0.1227 0.0695 184. (0.00014) RY*( 5) O 20 s( 0.01%)p 1.00( 0.47%)d99.99( 99.53%) -0.0000 -0.0001 0.0083 -0.0016 -0.0004 -0.0018 -0.0080 -0.0628 0.0032 0.0252 -0.1902 -0.0050 -0.7710 0.2861 0.5318 185. (0.00006) RY*( 6) O 20 s( 0.05%)p99.99( 25.81%)d99.99( 74.14%) 186. (0.00003) RY*( 7) O 20 s( 15.78%)p 0.26( 4.09%)d 5.08( 80.13%) 187. (0.00002) RY*( 8) O 20 s( 6.18%)p 0.90( 5.58%)d14.28( 88.24%) 188. (0.00000) RY*( 9) O 20 s( 6.27%)p 0.76( 4.78%)d14.18( 88.95%) 189. (0.00000) RY*(10) O 20 s( 72.69%)p 0.02( 1.09%)d 0.36( 26.22%) 190. (0.00365) RY*( 1) C 21 s( 1.35%)p65.88( 89.04%)d 7.11( 9.61%) 0.0000 0.0308 0.0904 -0.0663 0.0236 -0.8219 -0.0293 0.3267 0.0323 -0.3252 -0.0064 0.1926 -0.1105 0.2060 0.0655 191. (0.00291) RY*( 2) C 21 s( 5.97%)p12.30( 73.48%)d 3.44( 20.55%) 0.0000 -0.0093 0.2441 -0.0078 0.0391 0.5033 0.0174 0.4639 -0.0083 -0.5141 -0.3122 0.0854 0.0900 0.2608 0.1570 192. (0.00186) RY*( 3) C 21 s( 16.43%)p 0.47( 7.79%)d 4.61( 75.78%) -0.0000 0.0040 0.4039 -0.0343 0.0139 -0.1719 -0.0230 0.1299 -0.0122 0.1751 -0.2756 -0.3695 0.5352 -0.0215 -0.5083 193. (0.00098) RY*( 4) C 21 s( 1.06%)p55.84( 59.42%)d37.13( 39.51%) 0.0000 0.0147 0.0955 0.0360 0.0166 -0.0570 -0.0265 -0.4068 0.0139 -0.6514 0.3473 -0.3344 0.3074 -0.2114 0.1532 194. (0.00053) RY*( 5) C 21 s( 20.09%)p 1.21( 24.22%)d 2.77( 55.68%) -0.0000 -0.0025 0.4453 0.0515 0.0091 0.0483 -0.0144 0.4677 0.0013 0.1443 0.3914 -0.1703 -0.2755 -0.5262 0.1478 195. (0.00033) RY*( 6) C 21 s( 55.27%)p 0.43( 23.66%)d 0.38( 21.08%) -0.0000 0.0053 0.7397 0.0737 0.0009 -0.0004 -0.0136 -0.4630 0.0032 0.1483 0.0012 0.3370 -0.0871 0.2474 0.1685 196. (0.00017) RY*( 7) C 21 s( 4.33%)p 1.14( 4.93%)d20.94( 90.73%) -0.0000 -0.0038 -0.0252 0.2066 -0.0022 0.1490 -0.0133 0.1521 0.0172 -0.0592 0.6590 0.3164 0.1461 0.2995 -0.5118 197. (0.00013) RY*( 8) C 21 s( 4.46%)p 3.37( 15.02%)d18.07( 80.53%) -0.0000 -0.0001 0.0561 0.2035 -0.0222 0.0163 0.0310 -0.1718 -0.0085 -0.3448 -0.3116 0.2379 -0.4038 -0.4314 -0.5499 198. (0.00001) RY*( 9) C 21 s( 90.38%)p 0.02( 1.93%)d 0.09( 7.69%) 199. (0.00001) RY*(10) C 21 s( 0.67%)p 1.40( 0.94%)d99.99( 98.39%) 200. (0.00126) RY*( 1) H 22 s(100.00%) -0.0026 1.0000 201. (0.00239) RY*( 1) H 23 s(100.00%) -0.0064 1.0000 202. (0.00125) RY*( 1) H 24 s(100.00%) -0.0027 1.0000 203. (0.00268) RY*( 1) H 25 s(100.00%) -0.0070 1.0000 204. (0.00261) RY*( 1) H 26 s(100.00%) -0.0055 1.0000 205. (0.00123) RY*( 1) H 27 s(100.00%) -0.0015 1.0000 206. (0.00259) RY*( 1) H 28 s(100.00%) -0.0055 1.0000 207. (0.00148) RY*( 1) H 29 s(100.00%) -0.0026 1.0000 208. (0.02281) BD*( 1) C 1 - N 2 ( 61.34%) 0.7832* C 1 s( 23.05%)p 3.33( 76.82%)d 0.01( 0.13%) 0.0002 0.4797 -0.0184 0.0020 -0.5531 -0.0238 -0.6639 -0.0222 0.1405 -0.0261 0.0294 -0.0064 -0.0089 -0.0059 -0.0166 ( 38.66%) -0.6218* N 2 s( 30.28%)p 2.30( 69.68%)d 0.00( 0.04%) -0.0001 0.5502 0.0040 0.0004 0.4930 0.0005 0.6595 0.0003 -0.1361 -0.0193 0.0133 0.0032 0.0025 -0.0029 -0.0150 209. (0.03670) BD*( 1) C 1 - C 21 ( 49.38%) 0.7027* C 1 s( 27.81%)p 2.59( 72.14%)d 0.00( 0.05%) -0.0001 -0.5273 0.0051 -0.0015 -0.3930 -0.0122 -0.2054 -0.0202 -0.7240 -0.0018 -0.0022 -0.0156 -0.0070 -0.0027 -0.0134 ( 50.62%) -0.7115* C 21 s( 28.79%)p 2.47( 71.15%)d 0.00( 0.05%) -0.0002 -0.5366 0.0013 -0.0022 0.4097 -0.0041 0.2185 -0.0165 0.7039 0.0133 -0.0071 -0.0150 -0.0092 -0.0039 -0.0116 210. (0.02089) BD*( 1) C 1 - H 28 ( 37.84%) 0.6151* C 1 s( 23.87%)p 3.19( 76.06%)d 0.00( 0.07%) -0.0001 0.4885 0.0091 -0.0012 0.5802 -0.0218 -0.2573 0.0166 -0.5974 -0.0078 -0.0110 -0.0205 0.0081 0.0084 0.0045 ( 62.16%) -0.7884* H 28 s(100.00%) 1.0000 0.0055 211. (0.01339) BD*( 1) C 1 - H 29 ( 37.76%) 0.6145* C 1 s( 25.26%)p 2.96( 74.67%)d 0.00( 0.07%) 0.0001 -0.5026 -0.0048 0.0012 0.4473 -0.0186 -0.6693 0.0132 0.3128 0.0153 0.0189 -0.0078 0.0119 0.0069 0.0077 ( 62.24%) -0.7889* H 29 s(100.00%) -1.0000 -0.0026 212. (0.03158) BD*( 1) N 2 - C 3 ( 39.20%) 0.6261* N 2 s( 34.29%)p 1.91( 65.67%)d 0.00( 0.04%) -0.0001 0.5856 -0.0033 -0.0001 -0.7746 -0.0097 0.1313 0.0014 0.1982 -0.0068 -0.0069 -0.0155 0.0007 0.0102 -0.0065 ( 60.80%) -0.7797* C 3 s( 28.70%)p 2.48( 71.20%)d 0.00( 0.10%) -0.0001 0.5355 -0.0150 -0.0014 0.8144 0.0128 -0.1190 -0.0049 -0.1848 -0.0174 -0.0081 -0.0112 0.0018 0.0238 -0.0144 213. (0.02530) BD*( 1) N 2 - C 18 ( 38.54%) 0.6208* N 2 s( 29.30%)p 2.41( 70.66%)d 0.00( 0.04%) 0.0002 -0.5413 -0.0037 -0.0006 -0.3824 -0.0025 0.6678 0.0139 -0.3379 0.0076 0.0084 -0.0080 0.0160 0.0002 0.0018 ( 61.46%) -0.7840* C 18 s( 22.88%)p 3.36( 76.99%)d 0.01( 0.13%) -0.0002 -0.4780 0.0175 -0.0019 0.4364 0.0204 -0.6751 -0.0034 0.3495 0.0320 0.0236 -0.0128 0.0188 0.0111 0.0106 214. (0.02283) BD*( 1) C 3 - C 4 ( 49.22%) 0.7016* C 3 s( 35.41%)p 1.82( 64.55%)d 0.00( 0.04%) 0.0002 -0.5950 -0.0038 -0.0004 0.4908 -0.0130 0.6353 0.0071 0.0282 0.0088 -0.0154 -0.0013 -0.0008 0.0039 0.0101 ( 50.78%) -0.7126* C 4 s( 34.98%)p 1.86( 64.98%)d 0.00( 0.04%) -0.0000 -0.5914 0.0044 -0.0027 -0.5424 -0.0195 -0.5939 0.0046 -0.0495 0.0069 -0.0163 -0.0015 -0.0029 0.0021 0.0116 215. (0.40638) BD*( 2) C 3 - C 4 ( 50.99%) 0.7141* C 3 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 -0.0042 0.0085 0.0001 0.1926 -0.0065 -0.1954 0.0129 0.9613 -0.0075 0.0010 -0.0164 -0.0073 -0.0052 0.0025 ( 49.01%) -0.7001* C 4 s( 0.01%)p99.99( 99.95%)d 3.50( 0.04%) -0.0000 -0.0090 0.0045 0.0007 0.1815 -0.0058 -0.2362 0.0019 0.9543 -0.0058 0.0020 0.0042 0.0163 0.0051 0.0065 216. (0.02508) BD*( 1) C 3 - C 8 ( 49.31%) 0.7022* C 3 s( 35.79%)p 1.79( 64.17%)d 0.00( 0.04%) 0.0002 -0.5982 -0.0040 -0.0008 0.2402 -0.0155 -0.7373 -0.0030 -0.2006 -0.0016 0.0095 0.0037 -0.0067 0.0119 0.0080 ( 50.69%) -0.7120* C 8 s( 34.71%)p 1.88( 65.25%)d 0.00( 0.04%) 0.0000 -0.5891 0.0043 -0.0026 -0.3138 -0.0200 0.7142 0.0006 0.2088 0.0037 0.0105 0.0039 -0.0087 0.0109 0.0096 217. (0.01260) BD*( 1) C 4 - C 5 ( 50.21%) 0.7086* C 4 s( 35.85%)p 1.79( 64.11%)d 0.00( 0.04%) -0.0000 0.5986 -0.0126 0.0002 -0.7741 -0.0221 0.0966 -0.0284 0.1768 -0.0011 -0.0062 -0.0080 0.0024 0.0136 -0.0095 ( 49.79%) -0.7056* C 5 s( 36.03%)p 1.77( 63.93%)d 0.00( 0.04%) -0.0002 0.6001 -0.0117 -0.0003 0.7766 0.0109 -0.1071 -0.0297 -0.1538 -0.0089 -0.0004 -0.0059 0.0010 0.0147 -0.0104 218. (0.01219) BD*( 1) C 4 - H 17 ( 38.32%) 0.6190* C 4 s( 29.13%)p 2.43( 70.82%)d 0.00( 0.05%) -0.0003 0.5395 0.0131 -0.0024 0.2683 -0.0127 -0.7622 0.0091 -0.2347 -0.0000 -0.0111 -0.0036 0.0099 -0.0138 -0.0099 ( 61.68%) -0.7854* H 17 s(100.00%) 1.0000 0.0013 219. (0.02848) BD*( 1) C 5 - C 6 ( 49.90%) 0.7064* C 5 s( 34.30%)p 1.91( 65.66%)d 0.00( 0.04%) 0.0001 -0.5856 0.0035 -0.0030 0.3121 0.0245 -0.7181 0.0003 -0.2071 -0.0039 0.0110 0.0037 -0.0083 0.0112 0.0103 ( 50.10%) -0.7078* C 6 s( 38.04%)p 1.63( 61.92%)d 0.00( 0.04%) 0.0001 -0.6167 -0.0095 -0.0014 -0.2070 0.0068 0.7375 0.0034 0.1800 -0.0007 0.0087 0.0017 -0.0068 0.0133 0.0071 220. (0.41364) BD*( 2) C 5 - C 6 ( 48.07%) 0.6934* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 0.0031 -0.0009 -0.0002 -0.1654 0.0015 0.2038 -0.0023 -0.9647 0.0083 -0.0029 -0.0026 -0.0182 -0.0042 -0.0059 ( 51.93%) -0.7206* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 0.0009 -0.0006 0.0000 -0.1712 0.0024 0.1886 -0.0029 -0.9667 0.0125 0.0049 -0.0133 0.0119 0.0002 0.0088 221. (0.01256) BD*( 1) C 5 - H 16 ( 38.13%) 0.6175* C 5 s( 29.63%)p 2.37( 70.32%)d 0.00( 0.05%) -0.0003 0.5442 0.0116 -0.0024 -0.5204 0.0148 -0.6557 0.0021 -0.0476 -0.0019 0.0184 0.0009 0.0024 -0.0038 -0.0120 ( 61.87%) -0.7866* H 16 s(100.00%) 1.0000 0.0012 222. (0.02217) BD*( 1) C 6 - C 7 ( 49.65%) 0.7047* C 6 s( 36.77%)p 1.72( 63.20%)d 0.00( 0.04%) 0.0003 -0.6063 -0.0018 -0.0013 -0.4791 0.0314 -0.6322 -0.0121 -0.0390 -0.0077 -0.0159 -0.0015 -0.0012 0.0057 0.0085 ( 50.35%) -0.7095* C 7 s( 34.39%)p 1.91( 65.56%)d 0.00( 0.04%) -0.0001 -0.5864 0.0070 -0.0023 0.5333 0.0294 0.6077 -0.0057 0.0307 -0.0064 -0.0168 -0.0002 -0.0018 0.0036 0.0120 223. (0.02957) BD*( 1) C 6 - O 11 ( 67.33%) 0.8206* C 6 s( 25.00%)p 2.99( 74.79%)d 0.01( 0.21%) -0.0002 0.4995 -0.0220 -0.0055 -0.8339 -0.0283 0.1404 0.0318 0.1756 0.0116 -0.0144 -0.0158 0.0030 0.0353 -0.0194 ( 32.67%) -0.5715* O 11 s( 32.75%)p 2.05( 67.18%)d 0.00( 0.07%) -0.0000 0.5723 -0.0011 -0.0001 0.7773 0.0053 -0.1903 0.0042 -0.1772 -0.0001 -0.0174 -0.0097 0.0062 0.0096 -0.0126 224. (0.01229) BD*( 1) C 7 - C 8 ( 50.19%) 0.7085* C 7 s( 35.95%)p 1.78( 64.02%)d 0.00( 0.04%) -0.0001 0.5994 -0.0114 -0.0000 0.7765 0.0205 -0.0954 0.0292 -0.1637 0.0030 -0.0072 -0.0071 0.0024 0.0132 -0.0098 ( 49.81%) -0.7057* C 8 s( 35.96%)p 1.78( 64.00%)d 0.00( 0.04%) -0.0001 0.5996 -0.0105 0.0000 -0.7796 -0.0107 0.1119 0.0316 0.1361 0.0080 -0.0014 -0.0054 0.0010 0.0153 -0.0104 225. (0.35582) BD*( 2) C 7 - C 8 ( 50.92%) 0.7136* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0026 -0.0005 -0.0002 0.1765 -0.0013 -0.2011 0.0012 0.9633 -0.0093 -0.0058 0.0145 -0.0111 -0.0000 -0.0086 ( 49.08%) -0.7006* C 8 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0001 0.0099 -0.0001 0.0002 0.1461 0.0005 -0.2101 0.0025 0.9664 -0.0078 0.0029 -0.0174 -0.0062 -0.0045 0.0023 226. (0.01170) BD*( 1) C 7 - H 10 ( 37.73%) 0.6143* C 7 s( 29.63%)p 2.37( 70.32%)d 0.00( 0.05%) 0.0003 -0.5442 -0.0139 0.0021 0.2821 -0.0075 -0.7614 0.0113 -0.2092 0.0041 0.0121 0.0037 -0.0090 0.0124 0.0100 ( 62.27%) -0.7891* H 10 s(100.00%) -1.0000 -0.0018 227. (0.01271) BD*( 1) C 8 - H 9 ( 38.43%) 0.6199* C 8 s( 29.27%)p 2.41( 70.68%)d 0.00( 0.05%) 0.0003 -0.5409 -0.0118 0.0021 -0.5207 0.0161 -0.6572 0.0020 -0.0586 -0.0034 -0.0187 -0.0011 -0.0027 0.0045 0.0121 ( 61.57%) -0.7847* H 9 s(100.00%) -1.0000 -0.0013 228. (0.00762) BD*( 1) O 11 - C 12 ( 32.16%) 0.5671* O 11 s( 28.38%)p 2.52( 71.55%)d 0.00( 0.07%) 0.0001 -0.5327 0.0068 0.0000 0.5552 0.0187 0.6370 -0.0094 0.0321 -0.0052 -0.0140 -0.0008 -0.0059 0.0146 0.0145 ( 67.84%) -0.8236* C 12 s( 21.20%)p 3.70( 78.53%)d 0.01( 0.26%) -0.0002 -0.4592 0.0336 0.0019 -0.6163 -0.0087 -0.6343 -0.0522 -0.0200 -0.0091 -0.0439 -0.0013 -0.0021 0.0025 0.0264 229. (0.00800) BD*( 1) C 12 - H 13 ( 38.58%) 0.6211* C 12 s( 26.04%)p 2.84( 73.88%)d 0.00( 0.07%) 0.0001 -0.5103 0.0058 0.0003 0.7531 -0.0147 -0.3563 0.0031 -0.2111 0.0033 0.0185 0.0097 -0.0044 -0.0135 0.0092 ( 61.42%) -0.7837* H 13 s(100.00%) -1.0000 -0.0009 230. (0.02125) BD*( 1) C 12 - H 14 ( 39.36%) 0.6274* C 12 s( 26.42%)p 2.78( 73.51%)d 0.00( 0.07%) -0.0001 -0.5139 -0.0112 -0.0006 0.0265 0.0187 0.3196 -0.0006 0.7949 -0.0035 0.0016 -0.0021 -0.0167 0.0032 -0.0209 ( 60.64%) -0.7787* H 14 s(100.00%) -1.0000 -0.0050 231. (0.02139) BD*( 1) C 12 - H 15 ( 39.39%) 0.6276* C 12 s( 26.41%)p 2.78( 73.52%)d 0.00( 0.07%) 0.0001 0.5137 0.0113 0.0006 0.2212 -0.0188 -0.6032 0.0006 0.5675 0.0035 -0.0102 0.0064 -0.0215 -0.0104 0.0046 ( 60.61%) -0.7785* H 15 s(100.00%) 1.0000 0.0051 232. (0.03675) BD*( 1) C 18 - C 19 ( 49.34%) 0.7024* C 18 s( 27.66%)p 2.61( 72.29%)d 0.00( 0.05%) -0.0001 -0.5259 0.0052 -0.0013 -0.4071 -0.0053 -0.2550 0.0152 -0.7012 -0.0143 -0.0072 -0.0143 -0.0097 -0.0022 -0.0112 ( 50.66%) -0.7118* C 19 s( 28.87%)p 2.46( 71.08%)d 0.00( 0.05%) -0.0002 -0.5373 0.0015 -0.0022 0.4005 -0.0007 0.2225 0.0223 0.7074 0.0002 -0.0025 -0.0162 -0.0082 -0.0033 -0.0128 233. (0.02060) BD*( 1) C 18 - H 26 ( 38.07%) 0.6170* C 18 s( 24.25%)p 3.12( 75.68%)d 0.00( 0.07%) 0.0001 -0.4923 -0.0094 0.0011 -0.5667 0.0220 0.2889 0.0137 0.5929 -0.0016 0.0081 0.0215 -0.0106 -0.0075 -0.0036 ( 61.93%) -0.7870* H 26 s(100.00%) -1.0000 -0.0055 234. (0.01147) BD*( 1) C 18 - H 27 ( 37.95%) 0.6160* C 18 s( 25.21%)p 2.96( 74.72%)d 0.00( 0.07%) 0.0001 -0.5021 -0.0039 0.0012 0.5661 -0.0187 0.6274 0.0006 -0.1806 0.0139 -0.0214 0.0074 0.0069 0.0013 0.0107 ( 62.05%) -0.7877* H 27 s(100.00%) -1.0000 -0.0015 235. (0.02013) BD*( 1) C 19 - O 20 ( 67.15%) 0.8194* C 19 s( 20.45%)p 3.88( 79.30%)d 0.01( 0.25%) 0.0001 0.4513 -0.0299 -0.0014 0.5327 0.0544 0.6890 0.0151 -0.1766 0.0123 0.0400 -0.0099 -0.0147 -0.0103 -0.0219 ( 32.85%) -0.5732* O 20 s( 27.61%)p 2.62( 72.31%)d 0.00( 0.08%) -0.0001 0.5254 -0.0065 -0.0009 -0.5254 0.0084 -0.6467 -0.0142 0.1689 0.0087 0.0208 -0.0015 -0.0032 0.0103 -0.0159 236. (0.01444) BD*( 1) C 19 - H 24 ( 38.42%) 0.6199* C 19 s( 25.44%)p 2.93( 74.48%)d 0.00( 0.08%) 0.0002 -0.5044 0.0016 0.0009 -0.4973 0.0034 0.6373 -0.0256 -0.3011 -0.0055 0.0217 -0.0089 0.0108 0.0049 0.0078 ( 61.58%) -0.7847* H 24 s(100.00%) -1.0000 -0.0027 237. (0.02925) BD*( 1) C 19 - H 25 ( 39.25%) 0.6265* C 19 s( 25.22%)p 2.96( 74.70%)d 0.00( 0.08%) -0.0001 0.5019 0.0172 -0.0006 -0.5519 0.0177 0.2556 -0.0151 0.6135 0.0116 -0.0108 -0.0213 0.0086 0.0093 0.0067 ( 60.75%) -0.7794* H 25 s(100.00%) 1.0000 0.0070 238. (0.02021) BD*( 1) O 20 - C 21 ( 32.89%) 0.5735* O 20 s( 27.48%)p 2.64( 72.43%)d 0.00( 0.08%) 0.0001 -0.5242 0.0066 0.0009 0.4112 -0.0111 -0.6806 -0.0152 0.3027 0.0016 0.0193 -0.0122 0.0106 -0.0059 0.0116 ( 67.11%) -0.8192* C 21 s( 20.40%)p 3.89( 79.35%)d 0.01( 0.25%) -0.0000 -0.4507 0.0295 0.0015 -0.4117 -0.0515 0.7174 0.0120 -0.3256 -0.0217 0.0317 -0.0148 0.0250 0.0195 0.0161 239. (0.01446) BD*( 1) C 21 - H 22 ( 38.41%) 0.6198* C 21 s( 25.44%)p 2.93( 74.48%)d 0.00( 0.08%) 0.0002 -0.5044 0.0012 0.0009 -0.6059 0.0066 -0.5945 0.0150 0.1536 -0.0200 -0.0234 0.0073 0.0050 -0.0012 0.0110 ( 61.59%) -0.7848* H 22 s(100.00%) -1.0000 -0.0026 240. (0.02891) BD*( 1) C 21 - H 23 ( 39.38%) 0.6276* C 21 s( 25.35%)p 2.94( 74.58%)d 0.00( 0.08%) 0.0001 -0.5032 -0.0167 0.0005 0.5406 -0.0207 -0.2827 -0.0156 -0.6106 -0.0010 0.0084 0.0217 -0.0121 -0.0080 -0.0052 ( 60.62%) -0.7786* H 23 s(100.00%) -1.0000 -0.0064 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 - N 2 82.1 231.2 82.7 229.9 1.4 100.7 53.2 3.4 2. BD ( 1) C 1 - C 21 33.2 26.7 32.6 29.1 1.5 -- -- -- 3. BD ( 1) C 1 - H 28 133.0 337.8 134.9 336.7 2.0 -- -- -- 6. BD ( 1) N 2 - C 18 65.9 302.3 67.1 299.4 2.9 115.0 123.9 1.7 7. BD ( 1) C 3 - C 4 92.7 229.1 92.6 233.4 4.2 87.0 46.4 2.8 8. BD ( 2) C 3 - C 4 92.7 229.1 15.3 315.5 91.7 162.8 126.9 89.0 9. BD ( 1) C 3 - C 8 75.6 112.0 75.4 106.9 5.0 105.1 295.0 3.0 10. BD ( 1) C 4 - C 5 78.2 172.6 77.6 175.1 2.5 101.5 350.1 2.4 12. BD ( 1) C 5 - C 6 75.9 111.1 75.1 115.1 4.0 103.2 285.1 5.9 13. BD ( 2) C 5 - C 6 75.9 111.1 164.8 129.1 89.6 165.3 132.3 89.7 15. BD ( 1) C 6 - C 7 87.8 50.1 86.6 55.2 5.2 91.7 226.9 3.2 16. BD ( 1) C 6 - O 11 77.7 167.6 78.0 168.7 1.1 -- -- -- 17. BD ( 1) C 7 - C 8 100.9 352.1 101.4 355.3 3.1 79.8 169.7 2.5 18. BD ( 2) C 7 - C 8 100.9 352.1 15.6 311.2 89.0 14.9 305.2 89.4 22. BD ( 1) C 12 - H 13 75.9 155.6 75.8 154.4 1.1 -- -- -- 23. BD ( 1) C 12 - H 14 156.3 261.1 157.9 261.9 1.6 -- -- -- 24. BD ( 1) C 12 - H 15 49.2 287.1 48.1 288.6 1.6 -- -- -- 25. BD ( 1) C 18 - C 19 34.3 29.7 -- -- -- 146.5 211.5 1.3 26. BD ( 1) C 18 - H 26 131.8 332.2 133.5 330.9 2.0 -- -- -- 27. BD ( 1) C 18 - H 27 77.7 229.1 78.7 228.9 1.0 -- -- -- 28. BD ( 1) C 19 - O 20 100.9 50.6 -- -- -- 78.0 232.0 1.7 29. BD ( 1) C 19 - H 24 69.4 307.2 68.7 308.9 1.8 -- -- -- 30. BD ( 1) C 19 - H 25 45.0 158.3 43.1 155.8 2.5 -- -- -- 31. BD ( 1) O 20 - C 21 111.3 121.7 110.8 119.9 1.7 -- -- -- 32. BD ( 1) C 21 - H 22 100.4 45.2 99.1 44.0 1.7 -- -- -- 33. BD ( 1) C 21 - H 23 46.6 150.9 44.4 150.2 2.2 -- -- -- 48. LP ( 1) N 2 -- -- 160.0 253.2 -- -- -- -- 49. LP ( 1) O 11 -- -- 76.1 108.2 -- -- -- -- 50. LP ( 2) O 11 -- -- 15.1 311.1 -- -- -- -- 51. LP ( 1) O 20 -- -- 81.8 358.1 -- -- -- -- 52. LP ( 2) O 20 -- -- 158.7 289.9 -- -- -- -- 215. BD*( 2) C 3 - C 4 92.7 229.1 15.3 315.5 91.7 162.8 126.9 89.0 220. BD*( 2) C 5 - C 6 75.9 111.1 164.8 129.1 89.6 165.3 132.3 89.7 225. BD*( 2) C 7 - C 8 100.9 352.1 15.6 311.2 89.0 14.9 305.2 89.4 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 - N 2 / 73. RY*( 1) C 3 2.27 1.81 0.057 1. BD ( 1) C 1 - N 2 /160. RY*( 1) C 18 0.84 1.79 0.035 1. BD ( 1) C 1 - N 2 /191. RY*( 2) C 21 0.55 1.95 0.029 1. BD ( 1) C 1 - N 2 /212. BD*( 1) N 2 - C 3 1.12 1.16 0.032 1. BD ( 1) C 1 - N 2 /213. BD*( 1) N 2 - C 18 0.65 1.06 0.023 1. BD ( 1) C 1 - N 2 /214. BD*( 1) C 3 - C 4 2.47 1.28 0.050 1. BD ( 1) C 1 - N 2 /234. BD*( 1) C 18 - H 27 1.44 1.16 0.037 1. BD ( 1) C 1 - N 2 /239. BD*( 1) C 21 - H 22 1.13 1.16 0.032 2. BD ( 1) C 1 - C 21 / 63. RY*( 1) N 2 0.71 1.60 0.030 2. BD ( 1) C 1 - C 21 /180. RY*( 1) O 20 0.61 1.73 0.029 2. BD ( 1) C 1 - C 21 /211. BD*( 1) C 1 - H 29 0.65 1.06 0.023 2. BD ( 1) C 1 - C 21 /212. BD*( 1) N 2 - C 3 0.71 1.06 0.025 2. BD ( 1) C 1 - C 21 /239. BD*( 1) C 21 - H 22 0.61 1.07 0.023 3. BD ( 1) C 1 - H 28 /190. RY*( 1) C 21 0.55 1.27 0.024 3. BD ( 1) C 1 - H 28 /212. BD*( 1) N 2 - C 3 3.35 0.95 0.051 3. BD ( 1) C 1 - H 28 /240. BD*( 1) C 21 - H 23 2.81 0.94 0.046 4. BD ( 1) C 1 - H 29 /213. BD*( 1) N 2 - C 18 3.25 0.87 0.047 4. BD ( 1) C 1 - H 29 /238. BD*( 1) O 20 - C 21 3.53 0.82 0.048 5. BD ( 1) N 2 - C 3 / 53. RY*( 1) C 1 0.88 1.87 0.036 5. BD ( 1) N 2 - C 3 / 83. RY*( 1) C 4 0.86 2.05 0.038 5. BD ( 1) N 2 - C 3 /123. RY*( 1) C 8 0.62 2.05 0.032 5. BD ( 1) N 2 - C 3 /160. RY*( 1) C 18 0.86 1.85 0.036 5. BD ( 1) N 2 - C 3 /208. BD*( 1) C 1 - N 2 0.86 1.12 0.028 5. BD ( 1) N 2 - C 3 /213. BD*( 1) N 2 - C 18 0.93 1.11 0.029 5. BD ( 1) N 2 - C 3 /214. BD*( 1) C 3 - C 4 1.45 1.33 0.039 5. BD ( 1) N 2 - C 3 /216. BD*( 1) C 3 - C 8 1.52 1.33 0.040 5. BD ( 1) N 2 - C 3 /217. BD*( 1) C 4 - C 5 1.40 1.36 0.039 5. BD ( 1) N 2 - C 3 /224. BD*( 1) C 7 - C 8 1.21 1.36 0.036 5. BD ( 1) N 2 - C 3 /233. BD*( 1) C 18 - H 26 0.58 1.20 0.024 6. BD ( 1) N 2 - C 18 / 53. RY*( 1) C 1 1.00 1.81 0.038 6. BD ( 1) N 2 - C 18 / 73. RY*( 1) C 3 0.90 1.81 0.036 6. BD ( 1) N 2 - C 18 /171. RY*( 2) C 19 0.58 1.93 0.030 6. BD ( 1) N 2 - C 18 /208. BD*( 1) C 1 - N 2 0.57 1.06 0.022 6. BD ( 1) N 2 - C 18 /211. BD*( 1) C 1 - H 29 1.53 1.15 0.038 6. BD ( 1) N 2 - C 18 /212. BD*( 1) N 2 - C 3 1.05 1.15 0.031 6. BD ( 1) N 2 - C 18 /215. BD*( 2) C 3 - C 4 0.91 0.74 0.026 6. BD ( 1) N 2 - C 18 /216. BD*( 1) C 3 - C 8 2.15 1.27 0.047 6. BD ( 1) N 2 - C 18 /236. BD*( 1) C 19 - H 24 1.16 1.16 0.033 7. BD ( 1) C 3 - C 4 / 63. RY*( 1) N 2 0.81 1.67 0.033 7. BD ( 1) C 3 - C 4 / 93. RY*( 1) C 5 1.16 1.96 0.043 7. BD ( 1) C 3 - C 4 / 94. RY*( 2) C 5 1.00 1.53 0.035 7. BD ( 1) C 3 - C 4 /124. RY*( 2) C 8 0.92 1.55 0.034 7. BD ( 1) C 3 - C 4 /208. BD*( 1) C 1 - N 2 2.77 1.04 0.048 7. BD ( 1) C 3 - C 4 /212. BD*( 1) N 2 - C 3 1.48 1.13 0.037 7. BD ( 1) C 3 - C 4 /216. BD*( 1) C 3 - C 8 3.43 1.25 0.058 7. BD ( 1) C 3 - C 4 /217. BD*( 1) C 4 - C 5 2.72 1.28 0.053 7. BD ( 1) C 3 - C 4 /218. BD*( 1) C 4 - H 17 1.17 1.15 0.033 7. BD ( 1) C 3 - C 4 /221. BD*( 1) C 5 - H 16 1.98 1.15 0.043 7. BD ( 1) C 3 - C 4 /227. BD*( 1) C 8 - H 9 2.34 1.16 0.047 8. BD ( 2) C 3 - C 4 / 95. RY*( 3) C 5 1.05 1.83 0.043 8. BD ( 2) C 3 - C 4 /126. RY*( 4) C 8 1.52 1.01 0.038 8. BD ( 2) C 3 - C 4 /213. BD*( 1) N 2 - C 18 1.14 0.59 0.025 8. BD ( 2) C 3 - C 4 /220. BD*( 2) C 5 - C 6 19.90 0.28 0.067 8. BD ( 2) C 3 - C 4 /225. BD*( 2) C 7 - C 8 19.39 0.28 0.066 9. BD ( 1) C 3 - C 8 / 64. RY*( 2) N 2 0.66 2.20 0.034 9. BD ( 1) C 3 - C 8 / 84. RY*( 2) C 4 0.69 1.48 0.029 9. BD ( 1) C 3 - C 8 /114. RY*( 2) C 7 2.04 1.45 0.049 9. BD ( 1) C 3 - C 8 /212. BD*( 1) N 2 - C 3 1.46 1.13 0.036 9. BD ( 1) C 3 - C 8 /213. BD*( 1) N 2 - C 18 2.08 1.03 0.041 9. BD ( 1) C 3 - C 8 /214. BD*( 1) C 3 - C 4 3.55 1.25 0.060 9. BD ( 1) C 3 - C 8 /218. BD*( 1) C 4 - H 17 2.20 1.16 0.045 9. BD ( 1) C 3 - C 8 /224. BD*( 1) C 7 - C 8 2.88 1.28 0.054 9. BD ( 1) C 3 - C 8 /226. BD*( 1) C 7 - H 10 2.02 1.16 0.043 9. BD ( 1) C 3 - C 8 /227. BD*( 1) C 8 - H 9 1.23 1.16 0.034 10. BD ( 1) C 4 - C 5 / 73. RY*( 1) C 3 1.65 1.79 0.049 10. BD ( 1) C 4 - C 5 / 74. RY*( 2) C 3 0.66 1.98 0.032 10. BD ( 1) C 4 - C 5 /104. RY*( 2) C 6 1.83 1.91 0.053 10. BD ( 1) C 4 - C 5 /212. BD*( 1) N 2 - C 3 3.81 1.13 0.059 10. BD ( 1) C 4 - C 5 /214. BD*( 1) C 3 - C 4 3.07 1.26 0.056 10. BD ( 1) C 4 - C 5 /218. BD*( 1) C 4 - H 17 1.25 1.16 0.034 10. BD ( 1) C 4 - C 5 /219. BD*( 1) C 5 - C 6 3.11 1.26 0.056 10. BD ( 1) C 4 - C 5 /221. BD*( 1) C 5 - H 16 1.36 1.16 0.036 10. BD ( 1) C 4 - C 5 /223. BD*( 1) C 6 - O 11 4.80 1.06 0.064 11. BD ( 1) C 4 - H 17 / 74. RY*( 2) C 3 1.51 1.81 0.047 11. BD ( 1) C 4 - H 17 / 93. RY*( 1) C 5 1.11 1.79 0.040 11. BD ( 1) C 4 - H 17 /214. BD*( 1) C 3 - C 4 0.87 1.09 0.027 11. BD ( 1) C 4 - H 17 /216. BD*( 1) C 3 - C 8 3.93 1.08 0.058 11. BD ( 1) C 4 - H 17 /217. BD*( 1) C 4 - C 5 0.93 1.11 0.029 11. BD ( 1) C 4 - H 17 /219. BD*( 1) C 5 - C 6 3.91 1.08 0.058 12. BD ( 1) C 5 - C 6 / 83. RY*( 1) C 4 0.82 1.98 0.036 12. BD ( 1) C 5 - C 6 / 84. RY*( 2) C 4 1.56 1.49 0.043 12. BD ( 1) C 5 - C 6 /113. RY*( 1) C 7 0.85 1.96 0.037 12. BD ( 1) C 5 - C 6 /114. RY*( 2) C 7 0.72 1.47 0.029 12. BD ( 1) C 5 - C 6 /217. BD*( 1) C 4 - C 5 2.79 1.29 0.054 12. BD ( 1) C 5 - C 6 /218. BD*( 1) C 4 - H 17 2.04 1.17 0.044 12. BD ( 1) C 5 - C 6 /221. BD*( 1) C 5 - H 16 1.28 1.17 0.035 12. BD ( 1) C 5 - C 6 /222. BD*( 1) C 6 - C 7 3.76 1.27 0.062 12. BD ( 1) C 5 - C 6 /226. BD*( 1) C 7 - H 10 2.03 1.18 0.044 13. BD ( 2) C 5 - C 6 / 86. RY*( 4) C 4 1.35 1.55 0.045 13. BD ( 2) C 5 - C 6 /116. RY*( 4) C 7 1.68 0.94 0.039 13. BD ( 2) C 5 - C 6 /136. RY*( 2) O 11 0.73 1.31 0.030 13. BD ( 2) C 5 - C 6 /215. BD*( 2) C 3 - C 4 19.95 0.29 0.069 13. BD ( 2) C 5 - C 6 /225. BD*( 2) C 7 - C 8 19.49 0.29 0.067 14. BD ( 1) C 5 - H 16 / 83. RY*( 1) C 4 1.26 1.81 0.043 14. BD ( 1) C 5 - H 16 /103. RY*( 1) C 6 0.79 1.49 0.031 14. BD ( 1) C 5 - H 16 /214. BD*( 1) C 3 - C 4 4.01 1.09 0.059 14. BD ( 1) C 5 - H 16 /217. BD*( 1) C 4 - C 5 1.07 1.12 0.031 14. BD ( 1) C 5 - H 16 /219. BD*( 1) C 5 - C 6 0.84 1.09 0.027 14. BD ( 1) C 5 - H 16 /222. BD*( 1) C 6 - C 7 3.70 1.10 0.057 15. BD ( 1) C 6 - C 7 / 94. RY*( 2) C 5 1.08 1.53 0.037 15. BD ( 1) C 6 - C 7 /123. RY*( 1) C 8 1.16 1.98 0.043 15. BD ( 1) C 6 - C 7 /124. RY*( 2) C 8 1.07 1.55 0.037 15. BD ( 1) C 6 - C 7 /135. RY*( 1) O 11 0.82 1.84 0.035 15. BD ( 1) C 6 - C 7 /219. BD*( 1) C 5 - C 6 3.60 1.26 0.060 15. BD ( 1) C 6 - C 7 /221. BD*( 1) C 5 - H 16 2.42 1.16 0.047 15. BD ( 1) C 6 - C 7 /224. BD*( 1) C 7 - C 8 2.49 1.29 0.051 15. BD ( 1) C 6 - C 7 /226. BD*( 1) C 7 - H 10 1.16 1.17 0.033 15. BD ( 1) C 6 - C 7 /227. BD*( 1) C 8 - H 9 2.18 1.16 0.045 15. BD ( 1) C 6 - C 7 /228. BD*( 1) O 11 - C 12 2.80 0.99 0.047 16. BD ( 1) C 6 - O 11 /113. RY*( 1) C 7 0.67 2.14 0.034 16. BD ( 1) C 6 - O 11 /146. RY*( 2) C 12 1.48 1.64 0.044 16. BD ( 1) C 6 - O 11 /217. BD*( 1) C 4 - C 5 1.02 1.47 0.035 16. BD ( 1) C 6 - O 11 /219. BD*( 1) C 5 - C 6 0.74 1.45 0.029 16. BD ( 1) C 6 - O 11 /222. BD*( 1) C 6 - C 7 0.53 1.46 0.025 16. BD ( 1) C 6 - O 11 /224. BD*( 1) C 7 - C 8 1.41 1.48 0.041 16. BD ( 1) C 6 - O 11 /229. BD*( 1) C 12 - H 13 0.73 1.33 0.028 17. BD ( 1) C 7 - C 8 / 73. RY*( 1) C 3 1.38 1.79 0.045 17. BD ( 1) C 7 - C 8 / 74. RY*( 2) C 3 0.84 1.98 0.036 17. BD ( 1) C 7 - C 8 /103. RY*( 1) C 6 2.03 1.65 0.052 17. BD ( 1) C 7 - C 8 /212. BD*( 1) N 2 - C 3 4.22 1.14 0.062 17. BD ( 1) C 7 - C 8 /216. BD*( 1) C 3 - C 8 3.22 1.25 0.057 17. BD ( 1) C 7 - C 8 /222. BD*( 1) C 6 - C 7 2.62 1.26 0.051 17. BD ( 1) C 7 - C 8 /223. BD*( 1) C 6 - O 11 3.65 1.06 0.056 17. BD ( 1) C 7 - C 8 /226. BD*( 1) C 7 - H 10 1.31 1.17 0.035 17. BD ( 1) C 7 - C 8 /227. BD*( 1) C 8 - H 9 1.33 1.16 0.035 18. BD ( 2) C 7 - C 8 /108. RY*( 6) C 6 1.16 1.13 0.035 18. BD ( 2) C 7 - C 8 /215. BD*( 2) C 3 - C 4 18.54 0.28 0.067 18. BD ( 2) C 7 - C 8 /220. BD*( 2) C 5 - C 6 18.82 0.28 0.067 19. BD ( 1) C 7 - H 10 /104. RY*( 2) C 6 0.53 1.74 0.027 19. BD ( 1) C 7 - H 10 /123. RY*( 1) C 8 1.06 1.80 0.039 19. BD ( 1) C 7 - H 10 /216. BD*( 1) C 3 - C 8 4.12 1.08 0.060 19. BD ( 1) C 7 - H 10 /219. BD*( 1) C 5 - C 6 4.18 1.08 0.060 19. BD ( 1) C 7 - H 10 /222. BD*( 1) C 6 - C 7 0.73 1.09 0.025 19. BD ( 1) C 7 - H 10 /223. BD*( 1) C 6 - O 11 0.94 0.88 0.026 19. BD ( 1) C 7 - H 10 /224. BD*( 1) C 7 - C 8 1.08 1.11 0.031 20. BD ( 1) C 8 - H 9 / 74. RY*( 2) C 3 1.46 1.81 0.046 20. BD ( 1) C 8 - H 9 /113. RY*( 1) C 7 1.16 1.78 0.041 20. BD ( 1) C 8 - H 9 /214. BD*( 1) C 3 - C 4 3.70 1.09 0.057 20. BD ( 1) C 8 - H 9 /216. BD*( 1) C 3 - C 8 0.89 1.08 0.028 20. BD ( 1) C 8 - H 9 /222. BD*( 1) C 6 - C 7 3.84 1.10 0.058 20. BD ( 1) C 8 - H 9 /224. BD*( 1) C 7 - C 8 0.98 1.12 0.030 21. BD ( 1) O 11 - C 12 /103. RY*( 1) C 6 1.57 1.78 0.047 21. BD ( 1) O 11 - C 12 /104. RY*( 2) C 6 0.94 2.04 0.039 21. BD ( 1) O 11 - C 12 /222. BD*( 1) C 6 - C 7 2.76 1.39 0.056 22. BD ( 1) C 12 - H 13 /135. RY*( 1) O 11 0.79 1.68 0.032 22. BD ( 1) C 12 - H 13 /223. BD*( 1) C 6 - O 11 3.44 0.90 0.050 23. BD ( 1) C 12 - H 14 /136. RY*( 2) O 11 0.69 1.59 0.029 24. BD ( 1) C 12 - H 15 /136. RY*( 2) O 11 0.70 1.59 0.030 25. BD ( 1) C 18 - C 19 / 63. RY*( 1) N 2 1.02 1.60 0.036 25. BD ( 1) C 18 - C 19 /180. RY*( 1) O 20 0.60 1.73 0.029 25. BD ( 1) C 18 - C 19 /212. BD*( 1) N 2 - C 3 0.74 1.06 0.025 25. BD ( 1) C 18 - C 19 /234. BD*( 1) C 18 - H 27 0.64 1.07 0.023 25. BD ( 1) C 18 - C 19 /236. BD*( 1) C 19 - H 24 0.60 1.07 0.023 26. BD ( 1) C 18 - H 26 / 63. RY*( 1) N 2 0.53 1.49 0.025 26. BD ( 1) C 18 - H 26 /170. RY*( 1) C 19 0.67 1.28 0.026 26. BD ( 1) C 18 - H 26 /212. BD*( 1) N 2 - C 3 3.05 0.95 0.048 26. BD ( 1) C 18 - H 26 /237. BD*( 1) C 19 - H 25 2.58 0.94 0.044 27. BD ( 1) C 18 - H 27 /208. BD*( 1) C 1 - N 2 3.06 0.88 0.046 27. BD ( 1) C 18 - H 27 /235. BD*( 1) C 19 - O 20 3.84 0.82 0.050 28. BD ( 1) C 19 - O 20 /190. RY*( 1) C 21 1.16 1.56 0.038 28. BD ( 1) C 19 - O 20 /191. RY*( 2) C 21 0.70 2.03 0.034 28. BD ( 1) C 19 - O 20 /234. BD*( 1) C 18 - H 27 1.19 1.24 0.034 28. BD ( 1) C 19 - O 20 /239. BD*( 1) C 21 - H 22 1.35 1.25 0.037 29. BD ( 1) C 19 - H 24 /181. RY*( 2) O 20 0.77 1.66 0.032 29. BD ( 1) C 19 - H 24 /213. BD*( 1) N 2 - C 18 3.76 0.86 0.051 29. BD ( 1) C 19 - H 24 /238. BD*( 1) O 20 - C 21 3.18 0.82 0.046 30. BD ( 1) C 19 - H 25 /160. RY*( 1) C 18 0.69 1.59 0.030 30. BD ( 1) C 19 - H 25 /180. RY*( 1) O 20 0.55 1.63 0.027 30. BD ( 1) C 19 - H 25 /233. BD*( 1) C 18 - H 26 2.60 0.95 0.044 31. BD ( 1) O 20 - C 21 /170. RY*( 1) C 19 1.38 1.57 0.042 31. BD ( 1) O 20 - C 21 /171. RY*( 2) C 19 0.53 2.02 0.029 31. BD ( 1) O 20 - C 21 /211. BD*( 1) C 1 - H 29 1.29 1.24 0.036 31. BD ( 1) O 20 - C 21 /236. BD*( 1) C 19 - H 24 1.36 1.25 0.037 32. BD ( 1) C 21 - H 22 /181. RY*( 2) O 20 0.76 1.66 0.032 32. BD ( 1) C 21 - H 22 /208. BD*( 1) C 1 - N 2 3.81 0.87 0.051 32. BD ( 1) C 21 - H 22 /235. BD*( 1) C 19 - O 20 3.15 0.82 0.045 33. BD ( 1) C 21 - H 23 / 53. RY*( 1) C 1 0.69 1.63 0.030 33. BD ( 1) C 21 - H 23 /180. RY*( 1) O 20 0.57 1.63 0.027 33. BD ( 1) C 21 - H 23 /210. BD*( 1) C 1 - H 28 2.44 0.95 0.043 34. CR ( 1) C 1 /212. BD*( 1) N 2 - C 3 0.80 10.54 0.082 34. CR ( 1) C 1 /213. BD*( 1) N 2 - C 18 0.55 10.44 0.068 35. CR ( 1) N 2 / 54. RY*( 2) C 1 0.98 15.21 0.109 35. CR ( 1) N 2 / 55. RY*( 3) C 1 0.55 15.50 0.083 35. CR ( 1) N 2 / 74. RY*( 2) C 3 1.54 15.46 0.138 35. CR ( 1) N 2 / 77. RY*( 5) C 3 0.75 15.30 0.096 35. CR ( 1) N 2 /161. RY*( 2) C 18 0.96 15.20 0.108 35. CR ( 1) N 2 /216. BD*( 1) C 3 - C 8 0.63 14.74 0.086 36. CR ( 1) C 3 / 84. RY*( 2) C 4 1.27 10.87 0.105 36. CR ( 1) C 3 /124. RY*( 2) C 8 1.09 10.94 0.097 36. CR ( 1) C 3 /208. BD*( 1) C 1 - N 2 0.81 10.43 0.082 36. CR ( 1) C 3 /213. BD*( 1) N 2 - C 18 0.81 10.43 0.083 36. CR ( 1) C 3 /214. BD*( 1) C 3 - C 4 0.60 10.65 0.072 36. CR ( 1) C 3 /216. BD*( 1) C 3 - C 8 0.51 10.64 0.066 36. CR ( 1) C 3 /217. BD*( 1) C 4 - C 5 0.69 10.67 0.077 36. CR ( 1) C 3 /218. BD*( 1) C 4 - H 17 0.63 10.55 0.073 36. CR ( 1) C 3 /224. BD*( 1) C 7 - C 8 0.66 10.68 0.075 36. CR ( 1) C 3 /227. BD*( 1) C 8 - H 9 0.67 10.55 0.075 37. CR ( 1) C 4 / 73. RY*( 1) C 3 1.49 11.14 0.115 37. CR ( 1) C 4 / 74. RY*( 2) C 3 0.67 11.33 0.078 37. CR ( 1) C 4 / 94. RY*( 2) C 5 1.67 10.88 0.121 37. CR ( 1) C 4 /212. BD*( 1) N 2 - C 3 0.88 10.49 0.087 37. CR ( 1) C 4 /216. BD*( 1) C 3 - C 8 0.87 10.61 0.086 37. CR ( 1) C 4 /219. BD*( 1) C 5 - C 6 0.86 10.61 0.086 37. CR ( 1) C 4 /221. BD*( 1) C 5 - H 16 0.64 10.51 0.074 38. CR ( 1) C 5 / 84. RY*( 2) C 4 1.57 10.84 0.117 38. CR ( 1) C 5 /103. RY*( 1) C 6 2.26 11.01 0.141 38. CR ( 1) C 5 /214. BD*( 1) C 3 - C 4 0.91 10.61 0.088 38. CR ( 1) C 5 /218. BD*( 1) C 4 - H 17 0.61 10.51 0.072 38. CR ( 1) C 5 /222. BD*( 1) C 6 - C 7 0.87 10.62 0.086 38. CR ( 1) C 5 /223. BD*( 1) C 6 - O 11 1.02 10.41 0.093 39. CR ( 1) C 6 / 94. RY*( 2) C 5 0.97 10.95 0.092 39. CR ( 1) C 6 /114. RY*( 2) C 7 1.59 10.87 0.118 39. CR ( 1) C 6 /217. BD*( 1) C 4 - C 5 0.62 10.70 0.073 39. CR ( 1) C 6 /219. BD*( 1) C 5 - C 6 0.76 10.67 0.081 39. CR ( 1) C 6 /221. BD*( 1) C 5 - H 16 0.74 10.58 0.079 39. CR ( 1) C 6 /222. BD*( 1) C 6 - C 7 0.93 10.68 0.089 39. CR ( 1) C 6 /223. BD*( 1) C 6 - O 11 1.34 10.48 0.107 39. CR ( 1) C 6 /224. BD*( 1) C 7 - C 8 0.67 10.70 0.076 39. CR ( 1) C 6 /226. BD*( 1) C 7 - H 10 0.62 10.58 0.072 39. CR ( 1) C 6 /228. BD*( 1) O 11 - C 12 0.98 10.40 0.090 40. CR ( 1) C 7 /104. RY*( 2) C 6 1.65 11.26 0.122 40. CR ( 1) C 7 /124. RY*( 2) C 8 1.64 10.90 0.119 40. CR ( 1) C 7 /216. BD*( 1) C 3 - C 8 0.94 10.60 0.090 40. CR ( 1) C 7 /219. BD*( 1) C 5 - C 6 1.04 10.61 0.094 40. CR ( 1) C 7 /223. BD*( 1) C 6 - O 11 0.71 10.41 0.077 40. CR ( 1) C 7 /227. BD*( 1) C 8 - H 9 0.64 10.51 0.073 41. CR ( 1) C 8 / 73. RY*( 1) C 3 1.65 11.14 0.121 41. CR ( 1) C 8 /113. RY*( 1) C 7 0.64 11.30 0.076 41. CR ( 1) C 8 /114. RY*( 2) C 7 1.19 10.81 0.101 41. CR ( 1) C 8 /212. BD*( 1) N 2 - C 3 1.01 10.49 0.093 41. CR ( 1) C 8 /214. BD*( 1) C 3 - C 4 0.81 10.61 0.083 41. CR ( 1) C 8 /222. BD*( 1) C 6 - C 7 0.80 10.62 0.083 41. CR ( 1) C 8 /226. BD*( 1) C 7 - H 10 0.65 10.52 0.074 42. CR ( 1) O 11 /103. RY*( 1) C 6 1.70 19.93 0.165 42. CR ( 1) O 11 /145. RY*( 1) C 12 0.89 20.12 0.119 42. CR ( 1) O 11 /219. BD*( 1) C 5 - C 6 0.63 19.54 0.100 43. CR ( 1) C 12 /223. BD*( 1) C 6 - O 11 1.00 10.51 0.092 43. CR ( 1) C 12 /228. BD*( 1) O 11 - C 12 0.89 10.43 0.086 44. CR ( 1) C 18 /208. BD*( 1) C 1 - N 2 0.54 10.45 0.067 44. CR ( 1) C 18 /212. BD*( 1) N 2 - C 3 0.75 10.54 0.080 45. CR ( 1) C 19 /162. RY*( 3) C 18 0.63 11.25 0.075 45. CR ( 1) C 19 /163. RY*( 4) C 18 0.55 11.49 0.071 45. CR ( 1) C 19 /235. BD*( 1) C 19 - O 20 0.91 10.42 0.087 45. CR ( 1) C 19 /238. BD*( 1) O 20 - C 21 0.82 10.42 0.083 46. CR ( 1) O 20 /170. RY*( 1) C 19 1.15 19.73 0.135 46. CR ( 1) O 20 /190. RY*( 1) C 21 1.27 19.72 0.141 47. CR ( 1) C 21 / 56. RY*( 4) C 1 0.97 11.26 0.093 47. CR ( 1) C 21 /235. BD*( 1) C 19 - O 20 0.81 10.42 0.082 47. CR ( 1) C 21 /238. BD*( 1) O 20 - C 21 0.90 10.42 0.087 48. LP ( 1) N 2 / 54. RY*( 2) C 1 1.26 1.28 0.038 48. LP ( 1) N 2 / 55. RY*( 3) C 1 0.54 1.57 0.027 48. LP ( 1) N 2 / 75. RY*( 3) C 3 2.01 1.30 0.048 48. LP ( 1) N 2 / 76. RY*( 4) C 3 0.83 2.07 0.039 48. LP ( 1) N 2 /161. RY*( 2) C 18 1.09 1.27 0.035 48. LP ( 1) N 2 /162. RY*( 3) C 18 0.71 1.38 0.029 48. LP ( 1) N 2 /209. BD*( 1) C 1 - C 21 7.41 0.62 0.063 48. LP ( 1) N 2 /210. BD*( 1) C 1 - H 28 3.13 0.69 0.043 48. LP ( 1) N 2 /214. BD*( 1) C 3 - C 4 0.92 0.82 0.026 48. LP ( 1) N 2 /215. BD*( 2) C 3 - C 4 23.01 0.28 0.076 48. LP ( 1) N 2 /216. BD*( 1) C 3 - C 8 2.90 0.81 0.045 48. LP ( 1) N 2 /232. BD*( 1) C 18 - C 19 6.94 0.62 0.061 48. LP ( 1) N 2 /233. BD*( 1) C 18 - H 26 3.12 0.69 0.043 48. LP ( 1) N 2 /236. BD*( 1) C 19 - H 24 0.51 0.70 0.018 49. LP ( 1) O 11 /103. RY*( 1) C 6 2.54 1.50 0.056 49. LP ( 1) O 11 /104. RY*( 2) C 6 0.91 1.76 0.036 49. LP ( 1) O 11 /106. RY*( 4) C 6 0.84 2.40 0.040 49. LP ( 1) O 11 /145. RY*( 1) C 12 2.25 1.69 0.056 49. LP ( 1) O 11 /219. BD*( 1) C 5 - C 6 7.46 1.11 0.081 49. LP ( 1) O 11 /222. BD*( 1) C 6 - C 7 0.61 1.12 0.023 49. LP ( 1) O 11 /229. BD*( 1) C 12 - H 13 1.87 0.99 0.039 49. LP ( 1) O 11 /230. BD*( 1) C 12 - H 14 1.26 0.97 0.031 49. LP ( 1) O 11 /231. BD*( 1) C 12 - H 15 1.31 0.97 0.032 50. LP ( 2) O 11 /105. RY*( 3) C 6 2.25 2.27 0.066 50. LP ( 2) O 11 /147. RY*( 3) C 12 1.52 2.29 0.055 50. LP ( 2) O 11 /220. BD*( 2) C 5 - C 6 28.66 0.34 0.094 50. LP ( 2) O 11 /230. BD*( 1) C 12 - H 14 5.77 0.73 0.060 50. LP ( 2) O 11 /231. BD*( 1) C 12 - H 15 5.69 0.73 0.059 51. LP ( 1) O 20 /170. RY*( 1) C 19 1.75 1.34 0.044 51. LP ( 1) O 20 /171. RY*( 2) C 19 0.92 1.79 0.036 51. LP ( 1) O 20 /190. RY*( 1) C 21 2.06 1.33 0.047 51. LP ( 1) O 20 /191. RY*( 2) C 21 0.67 1.81 0.031 51. LP ( 1) O 20 /209. BD*( 1) C 1 - C 21 1.40 0.94 0.032 51. LP ( 1) O 20 /232. BD*( 1) C 18 - C 19 1.41 0.94 0.032 51. LP ( 1) O 20 /236. BD*( 1) C 19 - H 24 1.48 1.02 0.035 51. LP ( 1) O 20 /237. BD*( 1) C 19 - H 25 1.12 1.00 0.030 51. LP ( 1) O 20 /239. BD*( 1) C 21 - H 22 1.49 1.02 0.035 51. LP ( 1) O 20 /240. BD*( 1) C 21 - H 23 1.05 1.00 0.029 52. LP ( 2) O 20 /172. RY*( 3) C 19 1.13 2.10 0.044 52. LP ( 2) O 20 /192. RY*( 3) C 21 1.15 2.11 0.045 52. LP ( 2) O 20 /209. BD*( 1) C 1 - C 21 5.57 0.66 0.055 52. LP ( 2) O 20 /211. BD*( 1) C 1 - H 29 0.57 0.74 0.019 52. LP ( 2) O 20 /232. BD*( 1) C 18 - C 19 5.81 0.66 0.056 52. LP ( 2) O 20 /234. BD*( 1) C 18 - H 27 0.54 0.74 0.018 52. LP ( 2) O 20 /237. BD*( 1) C 19 - H 25 6.07 0.72 0.060 52. LP ( 2) O 20 /240. BD*( 1) C 21 - H 23 6.08 0.72 0.060 215. BD*( 2) C 3 - C 4 / 76. RY*( 4) C 3 0.64 1.78 0.067 215. BD*( 2) C 3 - C 4 / 85. RY*( 3) C 4 1.52 1.33 0.089 215. BD*( 2) C 3 - C 4 /126. RY*( 4) C 8 0.63 0.73 0.042 215. BD*( 2) C 3 - C 4 /213. BD*( 1) N 2 - C 18 1.30 0.31 0.039 220. BD*( 2) C 5 - C 6 / 86. RY*( 4) C 4 0.51 1.26 0.050 220. BD*( 2) C 5 - C 6 / 96. RY*( 4) C 5 2.39 1.00 0.096 220. BD*( 2) C 5 - C 6 /107. RY*( 5) C 6 0.66 1.66 0.065 220. BD*( 2) C 5 - C 6 /116. RY*( 4) C 7 0.71 0.65 0.042 225. BD*( 2) C 7 - C 8 /115. RY*( 3) C 7 0.55 1.88 0.068 225. BD*( 2) C 7 - C 8 /116. RY*( 4) C 7 1.84 0.65 0.073 225. BD*( 2) C 7 - C 8 /125. RY*( 3) C 8 0.59 1.84 0.070 225. BD*( 2) C 7 - C 8 /126. RY*( 4) C 8 1.31 0.72 0.065 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C11H15NO2) 1. BD ( 1) C 1 - N 2 1.98360 -0.70179 214(v),73(v),234(v),239(v) 212(g),160(v),213(g),191(v) 2. BD ( 1) C 1 - C 21 1.99235 -0.60838 212(v),63(v),211(g),239(g) 180(v) 3. BD ( 1) C 1 - H 28 1.98031 -0.49676 212(v),240(v),190(v) 4. BD ( 1) C 1 - H 29 1.98014 -0.51159 238(v),213(v) 5. BD ( 1) N 2 - C 3 1.98373 -0.75535 216(g),214(g),217(v),224(v) 213(g),53(v),83(v),160(v) 208(g),123(v),233(v) 6. BD ( 1) N 2 - C 18 1.97953 -0.69448 216(v),211(v),236(v),215(v) 212(g),53(v),73(v),171(v) 208(g) 7. BD ( 1) C 3 - C 4 1.97412 -0.67655 216(g),208(v),217(g),227(v) 221(v),212(g),218(g),93(v) 94(v),124(v),63(v) 8. BD ( 2) C 3 - C 4 1.65607 -0.23504 220(v),225(v),126(v),213(v) 95(v) 9. BD ( 1) C 3 - C 8 1.97480 -0.67732 214(g),224(g),218(v),213(v) 114(v),226(v),212(g),227(g) 84(v),64(v) 10. BD ( 1) C 4 - C 5 1.97364 -0.67951 223(v),212(v),219(g),214(g) 104(v),73(v),221(g),218(g) 74(v) 11. BD ( 1) C 4 - H 17 1.97927 -0.50915 216(v),219(v),74(v),93(v) 217(g),214(g) 12. BD ( 1) C 5 - C 6 1.98021 -0.69118 222(g),217(g),218(v),226(v) 84(v),221(g),113(v),83(v) 114(v) 13. BD ( 2) C 5 - C 6 1.66482 -0.24195 215(v),225(v),116(v),86(v) 136(v) 14. BD ( 1) C 5 - H 16 1.97864 -0.51615 214(v),222(v),83(v),217(g) 219(g),103(v) 15. BD ( 1) C 6 - C 7 1.97481 -0.68264 219(g),228(v),224(g),221(v) 227(v),123(v),226(g),94(v) 124(v),135(v) 16. BD ( 1) C 6 - O 11 1.99135 -0.87249 146(v),224(v),217(v),219(g) 229(v),113(v),222(g) 17. BD ( 1) C 7 - C 8 1.97482 -0.68034 212(v),223(v),216(g),222(g) 103(v),73(v),227(g),226(g) 74(v) 18. BD ( 2) C 7 - C 8 1.72655 -0.23757 220(v),215(v),108(v) 19. BD ( 1) C 7 - H 10 1.97900 -0.50561 219(v),216(v),224(g),123(v) 223(v),222(g),104(v) 20. BD ( 1) C 8 - H 9 1.97949 -0.51242 222(v),214(v),74(v),113(v) 224(g),216(g) 21. BD ( 1) O 11 - C 12 1.99329 -0.80975 222(v),103(v),104(v) 22. BD ( 1) C 12 - H 13 1.99090 -0.52032 223(v),135(v) 23. BD ( 1) C 12 - H 14 1.99605 -0.52264 136(v) 24. BD ( 1) C 12 - H 15 1.99602 -0.52276 136(v) 25. BD ( 1) C 18 - C 19 1.99156 -0.60681 63(v),212(v),234(g),180(v) 236(g) 26. BD ( 1) C 18 - H 26 1.98233 -0.49937 212(v),237(v),170(v),63(v) 27. BD ( 1) C 18 - H 27 1.97997 -0.51242 235(v),208(v) 28. BD ( 1) C 19 - O 20 1.99040 -0.78582 239(v),234(v),190(v),191(v) 29. BD ( 1) C 19 - H 24 1.98130 -0.50778 213(v),238(v),181(v) 30. BD ( 1) C 19 - H 25 1.98775 -0.50443 233(v),160(v),180(v) 31. BD ( 1) O 20 - C 21 1.99007 -0.78437 170(v),236(v),211(v),171(v) 32. BD ( 1) C 21 - H 22 1.98185 -0.50836 208(v),235(v),181(v) 33. BD ( 1) C 21 - H 23 1.98787 -0.50731 210(v),53(v),180(v) 34. CR ( 1) C 1 1.99934 -10.08461 212(v),213(v) 35. CR ( 1) N 2 1.99937 -14.16788 74(v),54(v),161(v),77(v) 216(v),55(v) 36. CR ( 1) C 3 1.99897 -10.07148 84(v),124(v),213(v),208(v) 217(v),227(v),224(v),218(v) 214(g),216(g) 37. CR ( 1) C 4 1.99906 -10.03305 94(v),73(v),212(v),216(v) 219(v),74(v),221(v) 38. CR ( 1) C 5 1.99902 -10.03583 103(v),84(v),223(v),214(v) 222(v),218(v) 39. CR ( 1) C 6 1.99876 -10.09784 114(v),223(g),228(v),94(v) 222(g),219(g),221(v),224(v) 217(v),226(v) 40. CR ( 1) C 7 1.99904 -10.03105 104(v),124(v),219(v),216(v) 223(v),227(v) 41. CR ( 1) C 8 1.99905 -10.03371 73(v),114(v),212(v),214(v) 222(v),226(v),113(v) 42. CR ( 1) O 11 1.99975 -18.96095 103(v),145(v),219(v) 43. CR ( 1) C 12 1.99943 -10.12632 223(v),228(g) 44. CR ( 1) C 18 1.99932 -10.08606 212(v),208(v) 45. CR ( 1) C 19 1.99927 -10.11089 235(g),238(v),162(v),163(v) 46. CR ( 1) O 20 1.99981 -18.94089 190(v),170(v) 47. CR ( 1) C 21 1.99927 -10.11123 56(v),238(g),235(v) 48. LP ( 1) N 2 1.80159 -0.24025 215(v),209(v),232(v),210(v) 233(v),216(v),75(v),54(v) 161(v),214(v),76(v),162(v) 55(v),236(r) 49. LP ( 1) O 11 1.96336 -0.53377 219(v),103(v),145(v),229(v) 231(v),230(v),104(v),106(v) 222(v) 50. LP ( 2) O 11 1.85102 -0.29478 220(v),230(v),231(v),105(v) 147(v) 51. LP ( 1) O 20 1.96722 -0.55778 190(v),170(v),239(v),236(v) 232(v),209(v),237(v),240(v) 171(v),191(v) 52. LP ( 2) O 20 1.92176 -0.27936 240(v),237(v),232(v),209(v) 192(v),172(v),211(r),234(r) 53. RY*( 1) C 1 0.00480 1.11809 54. RY*( 2) C 1 0.00219 1.04156 55. RY*( 3) C 1 0.00121 1.33209 56. RY*( 4) C 1 0.00116 1.14588 57. RY*( 5) C 1 0.00048 1.69357 58. RY*( 6) C 1 0.00022 1.83761 59. RY*( 7) C 1 0.00014 2.15485 60. RY*( 8) C 1 0.00006 2.14191 61. RY*( 9) C 1 0.00002 4.09574 62. RY*( 10) C 1 0.00002 2.02296 63. RY*( 1) N 2 0.00621 0.99272 64. RY*( 2) N 2 0.00144 1.51772 65. RY*( 3) N 2 0.00112 1.49877 66. RY*( 4) N 2 0.00082 1.78214 67. RY*( 5) N 2 0.00051 2.11716 68. RY*( 6) N 2 0.00027 2.04007 69. RY*( 7) N 2 0.00018 2.03817 70. RY*( 8) N 2 0.00007 2.12998 71. RY*( 9) N 2 0.00002 3.90693 72. RY*( 10) N 2 0.00003 2.28821 73. RY*( 1) C 3 0.00614 1.11089 74. RY*( 2) C 3 0.00454 1.29706 75. RY*( 3) C 3 0.00237 1.06366 76. RY*( 4) C 3 0.00153 1.82579 77. RY*( 5) C 3 0.00070 1.13390 78. RY*( 6) C 3 0.00065 1.89178 79. RY*( 7) C 3 0.00016 2.30639 80. RY*( 8) C 3 0.00010 2.30616 81. RY*( 9) C 3 0.00008 3.84819 82. RY*( 10) C 3 0.00002 2.60122 83. RY*( 1) C 4 0.00468 1.29008 84. RY*( 2) C 4 0.00294 0.80292 85. RY*( 3) C 4 0.00073 1.37380 86. RY*( 4) C 4 0.00065 1.30397 87. RY*( 5) C 4 0.00044 1.10464 88. RY*( 6) C 4 0.00009 2.44042 89. RY*( 7) C 4 0.00004 2.93528 90. RY*( 8) C 4 0.00004 2.38031 91. RY*( 9) C 4 0.00002 2.90807 92. RY*( 10) C 4 0.00002 2.28851 93. RY*( 1) C 5 0.00376 1.28077 94. RY*( 2) C 5 0.00275 0.85099 95. RY*( 3) C 5 0.00080 1.59188 96. RY*( 4) C 5 0.00057 1.03964 97. RY*( 5) C 5 0.00037 1.19028 98. RY*( 6) C 5 0.00008 2.38224 99. RY*( 7) C 5 0.00005 3.04358 100. RY*( 8) C 5 0.00003 1.80093 101. RY*( 9) C 5 0.00003 3.37360 102. RY*( 10) C 5 0.00002 2.30792 103. RY*( 1) C 6 0.00708 0.97106 104. RY*( 2) C 6 0.00452 1.22957 105. RY*( 3) C 6 0.00216 1.97238 106. RY*( 4) C 6 0.00159 1.86330 107. RY*( 5) C 6 0.00073 1.70367 108. RY*( 6) C 6 0.00058 0.89332 109. RY*( 7) C 6 0.00025 2.04070 110. RY*( 8) C 6 0.00015 2.02376 111. RY*( 9) C 6 0.00008 3.72209 112. RY*( 10) C 6 0.00001 2.54783 113. RY*( 1) C 7 0.00486 1.26483 114. RY*( 2) C 7 0.00334 0.77517 115. RY*( 3) C 7 0.00069 1.92690 116. RY*( 4) C 7 0.00059 0.69712 117. RY*( 5) C 7 0.00047 1.17329 118. RY*( 6) C 7 0.00010 2.36980 119. RY*( 7) C 7 0.00003 4.13265 120. RY*( 8) C 7 0.00003 1.88248 121. RY*( 9) C 7 0.00003 2.32217 122. RY*( 10) C 7 0.00002 2.21974 123. RY*( 1) C 8 0.00404 1.29448 124. RY*( 2) C 8 0.00258 0.86960 125. RY*( 3) C 8 0.00071 1.88476 126. RY*( 4) C 8 0.00059 0.77128 127. RY*( 5) C 8 0.00030 1.15393 128. RY*( 6) C 8 0.00010 2.49095 129. RY*( 7) C 8 0.00004 3.33968 130. RY*( 8) C 8 0.00004 2.20116 131. RY*( 9) C 8 0.00002 2.14626 132. RY*( 10) C 8 0.00001 2.77060 133. RY*( 1) H 9 0.00107 0.66359 134. RY*( 1) H 10 0.00125 0.58484 135. RY*( 1) O 11 0.00271 1.15852 136. RY*( 2) O 11 0.00240 1.06566 137. RY*( 3) O 11 0.00058 1.75199 138. RY*( 4) O 11 0.00026 2.00865 139. RY*( 5) O 11 0.00016 2.08583 140. RY*( 6) O 11 0.00008 2.92629 141. RY*( 7) O 11 0.00004 3.13279 142. RY*( 8) O 11 0.00001 1.96085 143. RY*( 9) O 11 0.00001 2.34168 144. RY*( 10) O 11 0.00001 2.19590 145. RY*( 1) C 12 0.00235 1.15810 146. RY*( 2) C 12 0.00163 0.77170 147. RY*( 3) C 12 0.00156 1.99615 148. RY*( 4) C 12 0.00039 1.67798 149. RY*( 5) C 12 0.00027 0.61303 150. RY*( 6) C 12 0.00003 2.02678 151. RY*( 7) C 12 0.00000 1.95563 152. RY*( 8) C 12 0.00000 1.14179 153. RY*( 9) C 12 0.00000 4.04625 154. RY*( 10) C 12 0.00000 2.07375 155. RY*( 1) H 13 0.00055 0.59991 156. RY*( 1) H 14 0.00199 0.65172 157. RY*( 1) H 15 0.00203 0.65282 158. RY*( 1) H 16 0.00089 0.63136 159. RY*( 1) H 17 0.00095 0.62171 160. RY*( 1) C 18 0.00468 1.09051 161. RY*( 2) C 18 0.00236 1.03163 162. RY*( 3) C 18 0.00118 1.14024 163. RY*( 4) C 18 0.00085 1.37658 164. RY*( 5) C 18 0.00048 1.68572 165. RY*( 6) C 18 0.00024 1.82692 166. RY*( 7) C 18 0.00014 2.15895 167. RY*( 8) C 18 0.00007 2.01758 168. RY*( 9) C 18 0.00001 4.18418 169. RY*( 10) C 18 0.00001 2.00729 170. RY*( 1) C 19 0.00381 0.78519 171. RY*( 2) C 19 0.00304 1.23366 172. RY*( 3) C 19 0.00188 1.81855 173. RY*( 4) C 19 0.00096 1.22976 174. RY*( 5) C 19 0.00055 1.60083 175. RY*( 6) C 19 0.00034 1.34794 176. RY*( 7) C 19 0.00016 2.14989 177. RY*( 8) C 19 0.00013 2.04071 178. RY*( 9) C 19 0.00001 3.99531 179. RY*( 10) C 19 0.00001 2.05229 180. RY*( 1) O 20 0.00311 1.12409 181. RY*( 2) O 20 0.00220 1.14985 182. RY*( 3) O 20 0.00052 1.66426 183. RY*( 4) O 20 0.00037 1.79402 184. RY*( 5) O 20 0.00014 2.09640 185. RY*( 6) O 20 0.00006 2.16320 186. RY*( 7) O 20 0.00003 2.32457 187. RY*( 8) O 20 0.00002 2.22750 188. RY*( 9) O 20 0.00000 2.11113 189. RY*( 10) O 20 0.00000 3.45241 190. RY*( 1) C 21 0.00365 0.77513 191. RY*( 2) C 21 0.00291 1.24901 192. RY*( 3) C 21 0.00186 1.82870 193. RY*( 4) C 21 0.00098 1.21175 194. RY*( 5) C 21 0.00053 1.57994 195. RY*( 6) C 21 0.00033 1.36354 196. RY*( 7) C 21 0.00017 2.10763 197. RY*( 8) C 21 0.00013 2.06354 198. RY*( 9) C 21 0.00001 4.02259 199. RY*( 10) C 21 0.00001 2.06393 200. RY*( 1) H 22 0.00126 0.61401 201. RY*( 1) H 23 0.00239 0.69206 202. RY*( 1) H 24 0.00125 0.61470 203. RY*( 1) H 25 0.00268 0.66931 204. RY*( 1) H 26 0.00261 0.65027 205. RY*( 1) H 27 0.00123 0.69229 206. RY*( 1) H 28 0.00259 0.65233 207. RY*( 1) H 29 0.00148 0.68450 208. BD*( 1) C 1 - N 2 0.02281 0.36320 209. BD*( 1) C 1 - C 21 0.03670 0.37727 210. BD*( 1) C 1 - H 28 0.02089 0.44751 211. BD*( 1) C 1 - H 29 0.01339 0.45567 212. BD*( 1) N 2 - C 3 0.03158 0.45512 213. BD*( 1) N 2 - C 18 0.02530 0.35389 214. BD*( 1) C 3 - C 4 0.02283 0.57668 215. BD*( 2) C 3 - C 4 0.40638 0.04382 220(v),225(v),85(g),213(v) 76(g),126(v) 216. BD*( 1) C 3 - C 8 0.02508 0.57241 217. BD*( 1) C 4 - C 5 0.01260 0.60028 218. BD*( 1) C 4 - H 17 0.01219 0.47815 219. BD*( 1) C 5 - C 6 0.02848 0.57570 220. BD*( 2) C 5 - C 6 0.41364 0.04224 215(v),225(v),96(g),116(v) 107(g),86(v) 221. BD*( 1) C 5 - H 16 0.01256 0.47755 222. BD*( 1) C 6 - C 7 0.02217 0.58298 223. BD*( 1) C 6 - O 11 0.02957 0.37893 224. BD*( 1) C 7 - C 8 0.01229 0.60532 225. BD*( 2) C 7 - C 8 0.35582 0.04722 215(v),220(v),116(g),126(g) 125(g),115(g) 226. BD*( 1) C 7 - H 10 0.01170 0.48474 227. BD*( 1) C 8 - H 9 0.01271 0.47994 228. BD*( 1) O 11 - C 12 0.00762 0.30389 229. BD*( 1) C 12 - H 13 0.00800 0.45967 230. BD*( 1) C 12 - H 14 0.02125 0.43255 231. BD*( 1) C 12 - H 15 0.02139 0.43197 232. BD*( 1) C 18 - C 19 0.03675 0.37792 233. BD*( 1) C 18 - H 26 0.02060 0.44757 234. BD*( 1) C 18 - H 27 0.01147 0.45834 235. BD*( 1) C 19 - O 20 0.02013 0.31016 236. BD*( 1) C 19 - H 24 0.01444 0.46343 237. BD*( 1) C 19 - H 25 0.02925 0.43776 238. BD*( 1) O 20 - C 21 0.02021 0.30876 239. BD*( 1) C 21 - H 22 0.01446 0.46312 240. BD*( 1) C 21 - H 23 0.02891 0.43877 ------------------------------- Total Lewis 102.05101 ( 98.1260%) Valence non-Lewis 1.78319 ( 1.7146%) Rydberg non-Lewis 0.16580 ( 0.1594%) ------------------------------- Total unit 1 104.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C11H15N1O2\HILL\21-Oct-2020\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\4- (4-methoxyphenyl)morpholine rerun check\\0,1\C\N,1,1.461493725\C,2,1.4 14183292,1,120.442365\C,3,1.40595466,2,119.8049393,1,167.4890478,0\C,4 ,1.394796597,3,121.9766786,2,-178.0745911,0\C,5,1.398958152,4,120.1634 866,3,1.25836285,0\C,6,1.398014802,5,118.6884428,4,-0.37627139,0\C,7,1 .391127101,6,120.8661349,5,-0.78333206,0\H,8,1.084419509,7,118.1030912 ,6,-178.1168076,0\H,7,1.085889844,6,118.60258,5,-179.6988592,0\O,6,1.3 71131252,5,125.094112,4,179.5832103,0\C,11,1.41557286,6,117.8740746,5, -0.24052009,0\H,12,1.091938394,11,106.0518236,6,179.6939075,0\H,12,1.0 98929139,11,111.7465914,6,-61.4739077,0\H,12,1.099008669,11,111.739596 8,6,60.86279989,0\H,5,1.084425018,4,118.7796164,3,179.9383833,0\H,4,1. 085903337,3,119.5778763,8,177.2780891,0\C,2,1.467583138,3,119.3270189, 4,-49.81672558,0\C,18,1.533239157,2,111.1448133,3,-93.5676136,0\O,19,1 .423571106,18,111.1837486,2,-55.80204093,0\C,1,1.53291317,2,112.221913 8,3,92.74408727,0\H,21,1.095088067,1,111.0981023,2,173.1777502,0\H,21, 1.102610555,1,110.5801169,2,-66.24275456,0\H,19,1.095164374,20,106.245 1406,21,179.7039989,0\H,19,1.1033164,20,110.1249829,21,-62.89809888,0\ H,18,1.098837075,19,108.9523934,20,63.75639201,0\H,18,1.091864036,19,1 10.0588702,20,-178.1332954,0\H,1,1.099409791,2,107.5127811,3,-148.7567 991,0\H,1,1.093233047,2,109.9756459,3,-32.2452748,0\\Version=ES64L-G16 RevC.01\State=1-A\HF=-633.3614409\RMSD=6.764e-09\Dipole=-0.0424332,0.1 209673,0.5367843\Quadrupole=-2.2529058,-4.4987685,6.7516742,-0.9049834 ,-0.863325,-0.795766\PG=C01 [X(C11H15N1O2)]\\@ The archive entry for this job was punched. WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 0 days 0 hours 5 minutes 56.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 30.2 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 11:05:18 2020.