Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610689/Gau-1241.inp" -scrdir="/scratch/webmo-5066/610689/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1242. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** ----------------------------------------------------------------- #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; --------- C16H15ON3 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 N 2 B2 1 A1 N 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 2 B5 3 A4 4 D3 0 H 6 B6 2 A5 3 D4 0 C 5 B7 6 A6 2 D5 0 O 8 B8 5 A7 6 D6 0 C 9 B9 8 A8 5 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 10 B14 9 A13 8 D12 0 H 15 B15 10 A14 9 D13 0 H 14 B16 15 A15 10 D14 0 H 13 B17 12 A16 11 D15 0 H 12 B18 11 A17 10 D16 0 H 11 B19 10 A18 9 D17 0 H 8 B20 5 A19 6 D18 0 H 8 B21 5 A20 6 D19 0 C 1 B22 2 A21 3 D20 0 C 23 B23 1 A22 2 D21 0 C 24 B24 23 A23 1 D22 0 C 25 B25 24 A24 23 D23 0 C 26 B26 25 A25 24 D24 0 C 23 B27 1 A26 2 D25 0 H 28 B28 23 A27 1 D26 0 H 27 B29 26 A28 25 D27 0 H 26 B30 25 A29 24 D28 0 H 25 B31 24 A30 23 D29 0 H 24 B32 23 A31 1 D30 0 H 1 B33 2 A32 3 D31 0 H 1 B34 2 A33 3 D32 0 Variables: B1 1.44003 B2 1.38407 B3 1.25774 B4 1.2623 B5 1.36878 B6 1.10219 B7 1.50285 B8 1.42051 B9 1.37681 B10 1.34936 B11 1.34282 B12 1.34013 B13 1.34014 B14 1.34849 B15 1.10379 B16 1.10365 B17 1.10352 B18 1.10469 B19 1.10042 B20 1.11618 B21 1.1141 B22 1.51504 B23 1.34572 B24 1.34246 B25 1.34149 B26 1.3412 B27 1.34511 B28 1.10331 B29 1.10413 B30 1.10371 B31 1.10505 B32 1.10292 B33 1.11483 B34 1.1157 A1 117.17759 A2 110.7392 A3 110.73055 A4 101.40402 A5 124.26354 A6 128.27628 A7 113.81462 A8 120.31379 A9 125.83428 A10 122.40873 A11 120.14901 A12 118.97925 A13 118.35963 A14 118.72981 A15 120.07068 A16 120.48005 A17 120.2347 A18 121.25115 A19 107.44916 A20 111.70089 A21 112.59029 A22 121.27117 A23 121.08653 A24 119.87948 A25 119.7002 A26 120.40275 A27 119.97523 A28 119.94505 A29 120.03928 A30 120.19441 A31 119.77988 A32 109.18408 A33 109.50824 D1 -128.51012 D2 -0.10742 D3 0.04295 D4 -178.71977 D5 -179.21003 D6 -135.31563 D7 -73.77908 D8 -19.08759 D9 179.55628 D10 -1.12429 D11 -0.81321 D12 157.71005 D13 0.61049 D14 -179.54212 D15 179.77247 D16 179.1067 D17 -1.18189 D18 -17.93841 D19 97.76932 D20 -161.48776 D21 -105.93014 D22 -177.45906 D23 -0.4933 D24 -0.12441 D25 75.9216 D26 -1.60866 D27 179.65599 D28 179.39946 D29 178.77725 D30 1.68006 D31 -42.35305 D32 73.0813 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 1.440032 3 7 0 1.231262 0.000000 2.072206 4 7 0 1.292955 -0.920408 2.927167 5 6 0 0.213013 -1.573138 2.959719 6 6 0 -0.622716 -1.049299 2.060328 7 1 0 -1.640640 -1.396861 1.819802 8 6 0 -0.015687 -2.746493 3.870476 9 8 0 0.409354 -2.525917 5.207834 10 6 0 1.750706 -2.516836 5.518157 11 6 0 2.738955 -3.045734 4.766881 12 6 0 4.029713 -2.990067 5.132953 13 6 0 4.380870 -2.373967 6.270078 14 6 0 3.428086 -1.804332 7.020881 15 6 0 2.144897 -1.876299 6.637415 16 1 0 1.379995 -1.392077 7.268922 17 1 0 3.698611 -1.274176 7.950282 18 1 0 5.439562 -2.328233 6.578040 19 1 0 4.808446 -3.448129 4.497276 20 1 0 2.522196 -3.560309 3.818639 21 1 0 -1.116639 -2.924155 3.917417 22 1 0 0.426611 -3.681548 3.456643 23 6 0 -1.326419 0.444129 -0.581985 24 6 0 -2.174178 -0.438408 -1.141796 25 6 0 -3.325593 -0.034331 -1.701418 26 6 0 -3.649308 1.267515 -1.698550 27 6 0 -2.819977 2.157238 -1.133388 28 6 0 -1.667901 1.745166 -0.582927 29 1 0 -0.991935 2.492826 -0.134175 30 1 0 -3.079698 3.230387 -1.133767 31 1 0 -4.590561 1.603833 -2.166649 32 1 0 -4.001424 -0.769349 -2.174845 33 1 0 -1.917508 -1.510946 -1.156455 34 1 0 0.778117 0.709350 -0.366338 35 1 0 0.306045 -1.006131 -0.372578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.440032 0.000000 3 N 2.410403 1.384070 0.000000 4 N 3.329744 2.174961 1.257742 0.000000 5 C 3.358582 2.197632 2.073469 1.262296 0.000000 6 C 2.394527 1.368785 2.130353 2.106613 1.334823 7 H 2.820390 2.187955 3.203553 3.171631 2.183235 8 C 4.745952 3.667496 3.511678 2.436588 1.502845 9 O 5.802530 4.554576 4.109495 2.925722 2.449563 10 C 6.312646 5.102014 4.298705 3.077555 3.130603 11 C 6.285024 5.276959 4.337154 3.161087 3.437260 12 C 7.178182 6.230310 5.112730 4.079072 4.614958 13 C 8.008846 6.939531 5.760024 4.777353 5.382457 14 C 8.018738 6.793620 5.707104 4.700915 5.184900 15 C 7.223321 5.927384 5.019598 3.924981 4.165277 16 H 7.528578 6.149652 5.381993 4.368167 4.468093 17 H 8.860600 7.595170 6.501008 5.580682 6.094628 18 H 8.847605 7.836366 6.590371 5.701332 6.401502 19 H 7.432109 6.660142 5.528725 4.605789 5.195929 20 H 5.798213 4.969411 4.170412 3.045461 3.165268 21 H 5.014352 3.991867 4.179489 3.286600 2.123772 22 H 5.067955 4.219302 4.014713 2.941902 2.176683 23 C 1.515039 2.458697 3.712642 4.586636 4.356935 24 C 2.494584 3.403687 4.703088 5.367476 4.879418 25 C 3.735716 4.574872 5.916616 6.598479 6.051104 26 C 4.220085 4.977423 6.296440 7.114087 6.684781 27 C 3.726998 4.385024 5.598397 6.547994 6.314132 28 C 2.483405 3.149581 4.301218 5.309681 5.205700 29 H 2.686284 3.110667 4.003112 5.122764 5.249395 30 H 4.604928 5.152124 6.268815 7.269139 7.118457 31 H 5.323523 6.054228 7.377926 8.181352 7.710196 32 H 4.618792 5.447075 6.783092 7.354168 6.691136 33 H 2.701330 3.563922 4.756255 5.227980 4.635286 34 H 1.114831 2.090841 2.579732 3.710572 4.073298 35 H 1.115696 2.095595 2.800946 3.445237 3.381473 6 7 8 9 10 6 C 0.000000 7 H 1.102190 0.000000 8 C 2.554523 2.944019 0.000000 9 O 3.626618 4.117767 1.420506 0.000000 10 C 4.443352 5.141343 2.426467 1.376811 0.000000 11 C 4.755209 5.530363 2.912239 2.427280 1.349365 12 C 5.903618 6.757824 4.244813 3.650759 2.359280 13 C 6.671777 7.551045 5.022607 4.113927 2.739262 14 C 6.448733 7.273874 4.761543 3.594519 2.362084 15 C 5.412332 6.145694 3.616810 2.340474 1.348485 16 H 5.590867 6.230343 3.915585 2.544763 2.113690 17 H 7.308624 8.130525 5.710389 4.461736 3.354663 18 H 7.667894 8.581232 6.104554 5.217235 3.842731 19 H 6.417992 7.277862 4.915021 4.550536 3.355485 20 H 4.391731 5.099516 2.665677 2.732020 2.138316 21 H 2.684739 2.647110 1.116183 2.037750 3.309071 22 H 3.159037 3.488921 1.114097 2.098201 2.712863 23 C 3.115661 3.042459 5.632273 6.734692 7.446324 24 C 3.610239 3.158220 5.925303 7.165901 8.004971 25 C 4.741987 4.134555 7.025476 8.239878 9.168092 26 C 5.353228 4.848963 7.767208 8.863464 9.775599 27 C 5.030871 4.769045 7.546475 8.518897 9.326369 28 C 3.986006 3.955525 6.537401 7.489328 8.189918 29 H 4.183159 4.400967 6.666390 7.462470 8.035400 30 H 5.878326 5.675023 8.375781 9.247941 10.030527 31 H 6.375754 5.796377 8.735084 9.820233 10.781829 32 H 5.425010 4.682336 7.506071 8.777496 9.763350 33 H 3.498185 2.991283 5.514847 6.851906 7.682321 34 H 3.308155 3.881458 5.524814 6.455566 6.780965 35 H 2.604514 2.957834 4.597378 5.784585 6.250603 11 12 13 14 15 11 C 0.000000 12 C 1.342820 0.000000 13 C 2.325244 1.340128 0.000000 14 C 2.663925 2.309155 1.340145 0.000000 15 C 2.284597 2.656392 2.319954 1.341193 0.000000 16 H 3.292653 3.759913 3.311654 2.103843 1.103788 17 H 3.767413 3.315305 2.120873 1.103646 2.121367 18 H 3.329922 2.124611 1.103522 2.125233 3.326047 19 H 2.125418 1.104686 2.116476 3.313012 3.761029 20 H 1.100425 2.079713 3.297215 3.762771 3.305109 21 H 3.949934 5.288366 6.005026 5.616051 4.374245 22 H 2.732749 4.033672 5.026067 5.023603 4.040884 23 C 7.570784 8.552331 9.352303 9.244700 8.339914 24 C 8.114770 9.185408 10.082208 9.994019 9.013217 25 C 9.364090 10.466400 11.331735 11.172448 10.141758 26 C 10.060607 11.124918 11.884578 11.642776 10.627544 27 C 9.632540 10.615085 11.278091 11.010197 10.065028 28 C 8.425767 9.357164 10.025894 9.817633 8.932288 29 H 8.283450 9.111625 9.673013 9.444416 8.647740 30 H 10.395387 11.336206 11.911582 11.584383 10.666110 31 H 11.109191 12.194148 12.941709 12.661951 11.618488 32 H 9.939929 11.083080 12.006431 11.867189 10.800858 33 H 7.689222 8.781452 9.775877 9.773959 8.796649 34 H 6.655485 7.382464 8.156512 8.240870 7.589877 35 H 6.040950 6.936324 7.912020 8.065204 7.299218 16 17 18 19 20 16 H 0.000000 17 H 2.419532 0.000000 18 H 4.223008 2.454586 0.000000 19 H 4.864530 4.228600 2.445824 0.000000 20 H 4.232057 4.866295 4.200396 2.387482 0.000000 21 H 4.451184 6.494080 7.100550 5.976406 3.695345 22 H 4.547976 6.057575 6.058404 4.509754 2.130075 23 C 8.504885 10.050029 10.233789 8.864825 7.086103 24 C 9.180512 10.856060 11.006196 9.466499 7.510534 25 C 10.220226 12.001332 12.273522 10.781485 8.780671 26 C 10.619928 12.391613 12.807767 11.496050 9.583044 27 C 10.041723 11.695283 12.157531 11.014416 9.260223 28 C 8.987963 10.522905 10.880627 9.732515 8.067141 29 H 8.690476 10.077201 10.471896 9.507351 8.038303 30 H 10.576446 12.196578 12.765109 11.770048 10.100549 31 H 11.560839 13.391998 13.875666 12.580602 10.634066 32 H 10.887249 12.730419 12.968243 11.371318 9.288107 33 H 9.048460 10.701846 10.705926 8.997545 6.975846 34 H 7.942005 9.034923 8.898335 7.561939 6.227827 35 H 7.726244 8.991738 8.741398 7.067563 5.385300 21 22 23 24 25 21 H 0.000000 22 H 1.779768 0.000000 23 C 5.624408 6.033642 0.000000 24 C 5.735239 6.199008 1.345717 0.000000 25 C 6.693419 7.347572 2.340673 1.342464 0.000000 26 C 7.451415 8.226928 2.705642 2.322962 1.341493 27 C 7.364275 8.105562 2.338698 2.674790 2.319759 28 C 6.508421 7.081971 1.345105 2.310118 2.676859 29 H 6.765696 7.282111 2.123576 3.317398 3.780044 30 H 8.200393 9.007825 3.337916 3.778900 3.322812 31 H 8.341862 9.204818 3.809291 3.325654 2.121360 32 H 7.076780 7.733178 3.341464 2.124980 1.105048 33 H 5.327544 5.611335 2.121726 1.102920 2.111890 34 H 5.928155 5.832557 2.132116 3.261093 4.379034 35 H 4.909878 4.672829 2.193636 2.658103 3.987355 26 27 28 29 30 26 C 0.000000 27 C 1.341196 0.000000 28 C 2.323519 1.341675 0.000000 29 H 3.318175 2.110162 1.103315 0.000000 30 H 2.120449 1.104130 2.121904 2.429389 0.000000 31 H 1.103714 2.123406 3.327175 4.227453 2.448515 32 H 2.121239 3.323456 3.781840 4.884991 4.234537 33 H 3.318560 3.777639 3.315645 4.234611 4.881745 34 H 4.657084 3.953610 2.665113 2.523445 4.671971 35 H 4.751051 4.511956 3.392689 3.739557 5.476381 31 32 33 34 35 31 H 0.000000 32 H 2.445229 0.000000 33 H 4.227003 2.435116 0.000000 34 H 5.732707 5.319893 3.580558 0.000000 35 H 5.831582 4.675309 2.411118 1.779260 0.000000 Stoichiometry C16H15N3O Framework group C1[X(C16H15N3O)] Deg. of freedom 99 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 -2.319277 -0.947064 0.828227 2 7 0 -1.247937 -0.645313 -0.085484 3 7 0 -0.077831 -1.372020 0.050167 4 7 0 0.916737 -0.605477 0.122021 5 6 0 0.556545 0.602020 0.047161 6 6 0 -0.771642 0.637923 -0.080839 7 1 0 -1.406986 1.535895 -0.150161 8 6 0 1.516467 1.756147 0.118456 9 8 0 2.675480 1.588705 -0.685591 10 6 0 3.665516 0.711514 -0.303525 11 6 0 3.854119 0.226760 0.941556 12 6 0 4.840505 -0.635353 1.236459 13 6 0 5.669569 -1.064114 0.274814 14 6 0 5.486455 -0.632109 -0.980506 15 6 0 4.497158 0.232242 -1.250670 16 1 0 4.362089 0.566649 -2.293874 17 1 0 6.145352 -0.989264 -1.790647 18 1 0 6.484318 -1.769664 0.511759 19 1 0 4.971140 -0.998204 2.271643 20 1 0 3.206287 0.531777 1.777148 21 1 0 0.988096 2.655920 -0.277899 22 1 0 1.788553 2.001267 1.170643 23 6 0 -3.662196 -0.447648 0.335788 24 6 0 -4.250371 0.631112 0.884678 25 6 0 -5.463114 1.040530 0.479905 26 6 0 -6.102444 0.375312 -0.493925 27 6 0 -5.523287 -0.694391 -1.058832 28 6 0 -4.314173 -1.100713 -0.642854 29 1 0 -3.858866 -1.990483 -1.110087 30 1 0 -6.048295 -1.248297 -1.856740 31 1 0 -7.103841 0.703668 -0.821904 32 1 0 -5.941146 1.916376 0.954785 33 1 0 -3.738499 1.183578 1.690408 34 1 0 -2.398851 -2.052672 0.947159 35 1 0 -2.068960 -0.549538 1.840202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3056690 0.1238171 0.1209100 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 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4173511460D+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 **** 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 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 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.5484671660D+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 **** 10 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 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 **** 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.3047524880D+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 **** 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 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 **** 24 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 **** 25 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 **** 26 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 **** 27 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 **** 28 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 **** 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 **** 30 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 **** 31 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 **** 32 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 **** 33 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 **** 34 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 **** 35 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 330 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 620 primitive gaussians, 330 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1397.8265869224 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 330 RedAO= T EigKep= 3.21D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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) = -858.078094967 A.U. after 14 cycles NFock= 14 Conv=0.88D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16904 -14.41294 -14.38149 -14.35051 -10.25588 Alpha occ. eigenvalues -- -10.25056 -10.22680 -10.22500 -10.20994 -10.20038 Alpha occ. eigenvalues -- -10.19349 -10.19177 -10.19136 -10.19080 -10.19023 Alpha occ. eigenvalues -- -10.16704 -10.16626 -10.16513 -10.16172 -10.15975 Alpha occ. eigenvalues -- -1.11565 -1.05427 -0.94387 -0.89382 -0.86439 Alpha occ. eigenvalues -- -0.82235 -0.79486 -0.76905 -0.75329 -0.74270 Alpha occ. eigenvalues -- -0.72325 -0.69722 -0.63754 -0.62298 -0.61198 Alpha occ. eigenvalues -- -0.60314 -0.59652 -0.58088 -0.54463 -0.53497 Alpha occ. eigenvalues -- -0.52111 -0.49340 -0.48741 -0.47836 -0.47358 Alpha occ. eigenvalues -- -0.45996 -0.45795 -0.45023 -0.43439 -0.43070 Alpha occ. eigenvalues -- -0.42228 -0.41476 -0.40766 -0.40299 -0.39010 Alpha occ. eigenvalues -- -0.38467 -0.35846 -0.35433 -0.35050 -0.34444 Alpha occ. eigenvalues -- -0.33653 -0.31731 -0.30662 -0.30001 -0.27287 Alpha occ. eigenvalues -- -0.26979 -0.26105 -0.25740 -0.24205 -0.21434 Alpha virt. eigenvalues -- -0.03587 -0.00776 -0.00229 0.02564 0.03144 Alpha virt. eigenvalues -- 0.05733 0.07470 0.08615 0.10290 0.11269 Alpha virt. eigenvalues -- 0.11624 0.12466 0.13300 0.14324 0.14956 Alpha virt. eigenvalues -- 0.15204 0.16806 0.16951 0.17696 0.18187 Alpha virt. eigenvalues -- 0.18670 0.20413 0.20562 0.20937 0.22005 Alpha virt. eigenvalues -- 0.22625 0.24732 0.24796 0.26722 0.28470 Alpha virt. eigenvalues -- 0.31704 0.32816 0.33185 0.33817 0.34269 Alpha virt. eigenvalues -- 0.35483 0.35542 0.38519 0.38894 0.42588 Alpha virt. eigenvalues -- 0.42889 0.44966 0.48002 0.48911 0.50910 Alpha virt. eigenvalues -- 0.51070 0.51750 0.52819 0.53440 0.54642 Alpha virt. eigenvalues -- 0.56216 0.56507 0.57429 0.58137 0.58601 Alpha virt. eigenvalues -- 0.59224 0.59618 0.59779 0.60530 0.61079 Alpha virt. eigenvalues -- 0.61315 0.61621 0.61961 0.62480 0.62891 Alpha virt. eigenvalues -- 0.63205 0.63435 0.64221 0.64389 0.64989 Alpha virt. eigenvalues -- 0.65543 0.65949 0.66858 0.68332 0.68639 Alpha virt. eigenvalues -- 0.69605 0.70952 0.71844 0.73321 0.74796 Alpha virt. eigenvalues -- 0.76589 0.77756 0.78597 0.80111 0.80837 Alpha virt. eigenvalues -- 0.81224 0.81434 0.82311 0.82802 0.83624 Alpha virt. eigenvalues -- 0.84128 0.84515 0.84919 0.85430 0.85796 Alpha virt. eigenvalues -- 0.87170 0.87336 0.88887 0.89650 0.90255 Alpha virt. eigenvalues -- 0.93113 0.93521 0.94809 0.96053 0.96594 Alpha virt. eigenvalues -- 0.97157 0.99432 1.00519 1.00937 1.01555 Alpha virt. eigenvalues -- 1.02330 1.05412 1.06911 1.08206 1.09846 Alpha virt. eigenvalues -- 1.12621 1.13126 1.13872 1.15142 1.17389 Alpha virt. eigenvalues -- 1.18282 1.19112 1.20098 1.20878 1.24052 Alpha virt. eigenvalues -- 1.25165 1.25851 1.27013 1.28578 1.31996 Alpha virt. eigenvalues -- 1.34108 1.37784 1.38780 1.40313 1.41713 Alpha virt. eigenvalues -- 1.42646 1.43683 1.45352 1.45866 1.47647 Alpha virt. eigenvalues -- 1.48837 1.49213 1.50133 1.51118 1.51569 Alpha virt. eigenvalues -- 1.52190 1.52801 1.54073 1.54392 1.55406 Alpha virt. eigenvalues -- 1.59398 1.62041 1.64656 1.67277 1.75480 Alpha virt. eigenvalues -- 1.76422 1.77220 1.81064 1.81993 1.84209 Alpha virt. eigenvalues -- 1.85219 1.85847 1.86420 1.87361 1.89380 Alpha virt. eigenvalues -- 1.90592 1.91949 1.93326 1.94484 1.95994 Alpha virt. eigenvalues -- 1.97626 1.98718 2.00361 2.01174 2.01994 Alpha virt. eigenvalues -- 2.03158 2.04408 2.08751 2.10822 2.12550 Alpha virt. eigenvalues -- 2.13228 2.15689 2.16502 2.17255 2.18120 Alpha virt. eigenvalues -- 2.19176 2.20305 2.21473 2.22222 2.23551 Alpha virt. eigenvalues -- 2.24540 2.25999 2.27514 2.28485 2.29332 Alpha virt. eigenvalues -- 2.30292 2.32115 2.33767 2.35308 2.35733 Alpha virt. eigenvalues -- 2.37058 2.38183 2.38724 2.39294 2.44621 Alpha virt. eigenvalues -- 2.48162 2.51363 2.52146 2.57126 2.58383 Alpha virt. eigenvalues -- 2.59258 2.61585 2.63355 2.67768 2.70364 Alpha virt. eigenvalues -- 2.71220 2.72039 2.72805 2.75032 2.75724 Alpha virt. eigenvalues -- 2.77828 2.79039 2.79989 2.81683 2.81844 Alpha virt. eigenvalues -- 2.83413 2.84494 2.85961 2.87052 2.89057 Alpha virt. eigenvalues -- 2.92460 2.95732 3.03106 3.06652 3.10573 Alpha virt. eigenvalues -- 3.12992 3.22447 3.26869 3.55192 3.57823 Alpha virt. eigenvalues -- 3.68770 4.06418 4.10357 4.11959 4.12054 Alpha virt. eigenvalues -- 4.14357 4.14735 4.16544 4.17682 4.19623 Alpha virt. eigenvalues -- 4.25676 4.32674 4.34918 4.36191 4.40247 Alpha virt. eigenvalues -- 4.42879 4.48824 4.55469 4.74400 4.82855 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16904 -14.41294 -14.38149 -14.35051 -10.25588 1 1 C 1S -0.00000 -0.00001 -0.00000 0.00001 0.00001 2 2S 0.00000 0.00001 0.00006 0.00001 0.00003 3 2PX -0.00001 0.00022 -0.00004 0.00002 0.00001 4 2PY -0.00001 0.00005 -0.00001 0.00001 0.00001 5 2PZ 0.00001 -0.00019 0.00002 0.00000 0.00000 6 3S -0.00006 0.00041 -0.00019 -0.00000 -0.00011 7 3PX -0.00000 -0.00023 -0.00036 -0.00024 -0.00003 8 3PY 0.00004 0.00017 0.00002 -0.00004 -0.00015 9 3PZ 0.00003 0.00010 0.00020 -0.00005 -0.00013 10 4XX -0.00000 0.00008 -0.00008 0.00002 -0.00000 11 4YY -0.00000 -0.00004 -0.00002 0.00001 -0.00000 12 4ZZ -0.00000 0.00003 -0.00002 0.00002 0.00002 13 4XY 0.00000 0.00002 -0.00000 -0.00001 -0.00001 14 4XZ 0.00000 -0.00008 0.00004 0.00001 -0.00001 15 4YZ 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 16 2 N 1S -0.00000 0.99268 -0.00307 0.00011 -0.00002 17 2S 0.00000 0.03493 0.00012 -0.00006 -0.00008 18 2PX 0.00001 0.00037 0.00019 -0.00008 -0.00003 19 2PY 0.00001 0.00014 -0.00011 0.00000 -0.00002 20 2PZ -0.00001 0.00060 -0.00000 -0.00002 -0.00001 21 3S 0.00006 0.00312 0.00009 -0.00016 -0.00013 22 3PX -0.00006 -0.00059 -0.00046 -0.00010 0.00023 23 3PY -0.00004 0.00008 -0.00003 0.00011 0.00003 24 3PZ 0.00005 -0.00039 0.00024 0.00008 0.00004 25 4XX -0.00001 -0.00837 -0.00018 -0.00007 -0.00001 26 4YY 0.00000 -0.00830 0.00001 -0.00003 -0.00002 27 4ZZ 0.00000 -0.00830 0.00007 -0.00006 -0.00007 28 4XY -0.00000 0.00001 0.00012 0.00005 0.00002 29 4XZ -0.00000 0.00002 -0.00007 -0.00000 0.00001 30 4YZ 0.00000 0.00001 -0.00001 0.00000 0.00000 31 3 N 1S -0.00000 0.00303 0.99277 -0.00725 -0.00003 32 2S -0.00001 0.00018 0.03460 0.00004 -0.00013 33 2PX 0.00000 -0.00024 0.00015 0.00010 -0.00000 34 2PY 0.00001 0.00017 0.00207 0.00004 -0.00002 35 2PZ -0.00000 -0.00004 -0.00016 0.00000 0.00000 36 3S 0.00026 0.00049 0.00411 0.00009 0.00032 37 3PX 0.00013 -0.00003 0.00055 -0.00045 0.00005 38 3PY 0.00006 0.00034 -0.00045 0.00004 0.00023 39 3PZ -0.00000 0.00009 0.00011 -0.00003 -0.00002 40 4XX 0.00000 0.00008 -0.00773 -0.00013 -0.00007 41 4YY -0.00000 0.00003 -0.00787 -0.00013 -0.00003 42 4ZZ -0.00000 -0.00007 -0.00809 0.00012 -0.00010 43 4XY 0.00000 -0.00002 0.00021 -0.00036 0.00003 44 4XZ 0.00000 0.00002 0.00004 -0.00001 -0.00000 45 4YZ -0.00000 -0.00001 0.00000 -0.00003 -0.00000 46 4 N 1S -0.00000 -0.00010 0.00723 0.99265 -0.00003 47 2S -0.00002 -0.00003 0.00059 0.03505 -0.00017 48 2PX -0.00001 0.00007 -0.00003 -0.00188 -0.00004 49 2PY -0.00002 0.00002 -0.00004 0.00057 0.00001 50 2PZ -0.00001 0.00000 0.00001 -0.00022 -0.00001 51 3S -0.00006 -0.00009 -0.00049 0.00440 0.00115 52 3PX 0.00032 0.00012 0.00072 0.00080 -0.00084 53 3PY 0.00027 0.00010 0.00113 0.00037 0.00017 54 3PZ 0.00004 -0.00002 0.00000 0.00006 -0.00002 55 4XX -0.00001 -0.00006 -0.00053 -0.00811 0.00002 56 4YY 0.00001 -0.00002 -0.00007 -0.00780 0.00001 57 4ZZ -0.00000 -0.00003 0.00004 -0.00834 -0.00013 58 4XY 0.00003 -0.00004 -0.00041 0.00002 -0.00011 59 4XZ -0.00001 0.00000 -0.00005 0.00003 0.00002 60 4YZ -0.00001 0.00000 -0.00004 -0.00002 -0.00001 61 5 C 1S 0.00002 0.00000 -0.00001 0.00007 0.00257 62 2S 0.00012 0.00002 -0.00018 0.00045 -0.00025 63 2PX 0.00005 0.00006 0.00001 -0.00001 -0.00025 64 2PY 0.00005 0.00001 0.00011 0.00004 -0.00026 65 2PZ -0.00001 0.00000 -0.00000 -0.00000 -0.00001 66 3S -0.00043 -0.00056 -0.00053 -0.00075 0.00551 67 3PX -0.00068 0.00028 -0.00074 -0.00060 0.00528 68 3PY -0.00038 0.00018 0.00016 0.00095 0.00525 69 3PZ -0.00013 0.00002 -0.00007 -0.00009 0.00021 70 4XX -0.00002 -0.00006 0.00008 0.00001 -0.00032 71 4YY 0.00003 -0.00000 -0.00000 -0.00061 -0.00043 72 4ZZ 0.00004 -0.00001 -0.00001 0.00000 -0.00022 73 4XY -0.00002 -0.00002 0.00007 0.00015 -0.00013 74 4XZ 0.00003 -0.00000 0.00001 -0.00000 -0.00001 75 4YZ -0.00003 -0.00001 0.00001 0.00003 -0.00001 76 6 C 1S -0.00000 0.00004 -0.00001 -0.00001 -0.00003 77 2S 0.00001 0.00025 -0.00011 -0.00012 -0.00008 78 2PX -0.00002 -0.00010 -0.00002 -0.00006 0.00006 79 2PY -0.00001 -0.00031 0.00004 0.00004 -0.00006 80 2PZ 0.00002 -0.00001 -0.00001 -0.00001 0.00000 81 3S -0.00030 0.00000 -0.00020 -0.00024 0.00217 82 3PX -0.00015 0.00057 0.00001 -0.00002 0.00087 83 3PY 0.00012 -0.00008 -0.00033 -0.00043 -0.00116 84 3PZ -0.00007 0.00014 -0.00003 0.00002 0.00019 85 4XX -0.00001 0.00005 -0.00001 -0.00003 0.00006 86 4YY -0.00001 0.00004 0.00004 0.00006 -0.00002 87 4ZZ -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 88 4XY 0.00000 0.00000 -0.00005 -0.00003 -0.00011 89 4XZ 0.00001 0.00001 0.00001 0.00000 0.00003 90 4YZ 0.00000 0.00000 0.00001 -0.00000 -0.00001 91 7 H 1S -0.00000 0.00003 0.00001 0.00002 0.00005 92 2S -0.00008 0.00018 0.00015 0.00016 0.00031 93 8 C 1S -0.00000 -0.00000 -0.00000 0.00000 0.99316 94 2S 0.00011 -0.00000 -0.00000 0.00003 0.04991 95 2PX 0.00029 0.00000 -0.00001 -0.00002 0.00071 96 2PY -0.00003 0.00000 -0.00001 0.00000 -0.00028 97 2PZ -0.00029 0.00000 -0.00000 -0.00001 -0.00038 98 3S -0.00093 -0.00005 0.00034 -0.00008 -0.02174 99 3PX -0.00076 0.00004 0.00002 0.00023 0.00132 100 3PY -0.00039 0.00003 -0.00015 0.00002 0.00329 101 3PZ 0.00066 -0.00004 0.00001 0.00001 0.00026 102 4XX 0.00025 -0.00000 -0.00002 0.00005 -0.00861 103 4YY 0.00003 0.00000 -0.00002 -0.00005 -0.00883 104 4ZZ 0.00016 0.00000 0.00000 0.00001 -0.00865 105 4XY 0.00000 0.00000 -0.00001 0.00001 -0.00012 106 4XZ -0.00023 -0.00000 -0.00000 -0.00001 -0.00006 107 4YZ 0.00001 0.00000 -0.00000 -0.00000 -0.00006 108 9 O 1S 0.99261 0.00000 -0.00000 -0.00001 -0.00010 109 2S 0.02537 0.00000 -0.00002 -0.00007 -0.00014 110 2PX -0.00012 -0.00000 0.00000 -0.00001 0.00007 111 2PY -0.00044 -0.00000 -0.00000 0.00000 -0.00003 112 2PZ 0.00082 0.00000 0.00000 0.00001 0.00007 113 3S 0.01568 0.00001 0.00011 0.00046 0.00234 114 3PX 0.00087 0.00005 0.00003 0.00018 -0.00063 115 3PY -0.00076 -0.00002 -0.00005 -0.00018 0.00011 116 3PZ 0.00026 -0.00000 -0.00001 -0.00005 -0.00057 117 4XX -0.00854 -0.00000 -0.00001 -0.00002 -0.00045 118 4YY -0.00845 0.00000 -0.00001 -0.00001 -0.00009 119 4ZZ -0.00855 0.00000 -0.00002 -0.00004 -0.00030 120 4XY 0.00000 -0.00000 0.00000 -0.00001 0.00012 121 4XZ 0.00009 0.00000 0.00000 0.00001 0.00034 122 4YZ 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 123 10 C 1S -0.00006 0.00000 0.00001 0.00003 -0.00009 124 2S 0.00001 0.00001 0.00003 0.00008 -0.00024 125 2PX -0.00031 -0.00001 -0.00002 -0.00005 0.00013 126 2PY 0.00029 -0.00000 -0.00001 -0.00006 -0.00000 127 2PZ -0.00017 0.00000 0.00001 0.00001 -0.00015 128 3S 0.00134 -0.00005 -0.00017 -0.00054 -0.00021 129 3PX 0.00379 0.00006 0.00012 0.00031 -0.00211 130 3PY -0.00363 -0.00003 -0.00002 -0.00015 0.00073 131 3PZ 0.00204 0.00003 0.00003 0.00056 0.00282 132 4XX -0.00004 0.00000 0.00001 0.00005 0.00008 133 4YY -0.00000 0.00000 0.00002 0.00007 -0.00002 134 4ZZ 0.00004 0.00001 0.00002 0.00005 0.00001 135 4XY -0.00009 0.00000 0.00001 0.00003 -0.00009 136 4XZ 0.00004 -0.00000 -0.00001 -0.00002 0.00005 137 4YZ -0.00009 0.00000 0.00001 0.00001 -0.00013 138 11 C 1S 0.00003 0.00000 0.00001 0.00004 -0.00001 139 2S 0.00026 0.00000 0.00001 0.00011 0.00012 140 2PX 0.00003 -0.00000 -0.00002 -0.00008 0.00019 141 2PY -0.00004 -0.00000 -0.00000 -0.00005 -0.00006 142 2PZ 0.00004 -0.00000 -0.00001 -0.00003 0.00005 143 3S -0.00428 -0.00005 -0.00005 -0.00101 -0.00311 144 3PX -0.00175 -0.00001 0.00005 0.00005 -0.00109 145 3PY 0.00089 0.00001 -0.00000 0.00016 0.00036 146 3PZ 0.00208 0.00002 0.00002 0.00027 0.00075 147 4XX -0.00000 0.00001 0.00002 0.00009 -0.00009 148 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0.22258 207 4XX -0.00789 208 4YY -0.01239 209 4ZZ 0.00929 210 4XY 0.00535 211 4XZ 0.00878 212 4YZ 0.00813 213 16 H 1S 0.52718 214 2S 0.35016 215 17 H 1S 0.52975 216 2S 0.34883 217 18 H 1S 0.53003 218 2S 0.35555 219 19 H 1S 0.52965 220 2S 0.34950 221 20 H 1S 0.53250 222 2S 0.35442 223 21 H 1S 0.52759 224 2S 0.31423 225 22 H 1S 0.52835 226 2S 0.31812 227 23 C 1S 1.99203 228 2S 0.71292 229 2PX 0.71227 230 2PY 0.72255 231 2PZ 0.69958 232 3S 0.41190 233 3PX 0.17211 234 3PY 0.18184 235 3PZ 0.20107 236 4XX -0.00222 237 4YY -0.00662 238 4ZZ -0.00997 239 4XY 0.01035 240 4XZ 0.00899 241 4YZ 0.00713 242 24 C 1S 1.99195 243 2S 0.71069 244 2PX 0.74818 245 2PY 0.70617 246 2PZ 0.67124 247 3S 0.49850 248 3PX 0.23575 249 3PY 0.28175 250 3PZ 0.33301 251 4XX -0.00208 252 4YY -0.00560 253 4ZZ -0.00649 254 4XY 0.00930 255 4XZ 0.00938 256 4YZ 0.00790 257 25 C 1S 1.99192 258 2S 0.71137 259 2PX 0.74673 260 2PY 0.69244 261 2PZ 0.68585 262 3S 0.48396 263 3PX 0.21504 264 3PY 0.29813 265 3PZ 0.28338 266 4XX -0.00238 267 4YY -0.00174 268 4ZZ -0.00944 269 4XY 0.01003 270 4XZ 0.00828 271 4YZ 0.00739 272 26 C 1S 1.99192 273 2S 0.71237 274 2PX 0.72342 275 2PY 0.71361 276 2PZ 0.68732 277 3S 0.48370 278 3PX 0.26718 279 3PY 0.25007 280 3PZ 0.28019 281 4XX 0.00624 282 4YY -0.00739 283 4ZZ -0.01026 284 4XY 0.00901 285 4XZ 0.00784 286 4YZ 0.00681 287 27 C 1S 1.99193 288 2S 0.71189 289 2PX 0.74534 290 2PY 0.70869 291 2PZ 0.67102 292 3S 0.48383 293 3PX 0.22154 294 3PY 0.25579 295 3PZ 0.31755 296 4XX -0.00209 297 4YY -0.00593 298 4ZZ -0.00623 299 4XY 0.00927 300 4XZ 0.00933 301 4YZ 0.00791 302 28 C 1S 1.99194 303 2S 0.71113 304 2PX 0.74713 305 2PY 0.69463 306 2PZ 0.68549 307 3S 0.49910 308 3PX 0.22647 309 3PY 0.31212 310 3PZ 0.29049 311 4XX -0.00248 312 4YY -0.00127 313 4ZZ -0.00932 314 4XY 0.01005 315 4XZ 0.00827 316 4YZ 0.00734 317 29 H 1S 0.52803 318 2S 0.33520 319 30 H 1S 0.52842 320 2S 0.33854 321 31 H 1S 0.52882 322 2S 0.34074 323 32 H 1S 0.52829 324 2S 0.34149 325 33 H 1S 0.53003 326 2S 0.34771 327 34 H 1S 0.52015 328 2S 0.29319 329 35 H 1S 0.52500 330 2S 0.30517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.154403 0.240576 -0.031831 0.002943 -0.000578 -0.035853 2 N 0.240576 6.908222 0.149110 -0.108181 -0.048741 0.283725 3 N -0.031831 0.149110 6.808528 0.362901 -0.092639 -0.135057 4 N 0.002943 -0.108181 0.362901 6.790920 0.358092 -0.043876 5 C -0.000578 -0.048741 -0.092639 0.358092 4.749125 0.540770 6 C -0.035853 0.283725 -0.135057 -0.043876 0.540770 5.162415 7 H 0.000526 -0.039476 0.005301 0.006652 -0.029071 0.349211 8 C -0.000194 0.003788 0.008688 -0.068561 0.314869 -0.068895 9 O -0.000000 -0.000048 0.000027 -0.003201 -0.036720 0.002421 10 C 0.000000 0.000011 -0.000035 0.001626 -0.004092 0.000110 11 C 0.000000 0.000008 0.000007 0.001631 -0.002210 -0.000118 12 C 0.000000 -0.000000 0.000004 -0.000554 -0.000041 0.000003 13 C -0.000000 0.000000 -0.000001 0.000069 0.000001 -0.000000 14 C -0.000000 -0.000000 -0.000000 -0.000093 -0.000013 -0.000000 15 C 0.000000 -0.000001 -0.000011 -0.000281 0.000508 -0.000000 16 H 0.000000 0.000000 -0.000000 0.000019 0.000029 -0.000001 17 H -0.000000 -0.000000 0.000000 -0.000001 -0.000000 -0.000000 18 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 19 H 0.000000 -0.000000 0.000000 -0.000011 -0.000000 -0.000000 20 H -0.000000 0.000006 -0.000052 0.000897 -0.000686 -0.000100 21 H -0.000009 -0.000037 -0.000172 0.003756 -0.042209 -0.001591 22 H 0.000019 -0.000045 -0.000032 -0.004687 -0.047172 0.002262 23 C 0.318486 -0.058639 0.004175 -0.000329 0.000574 -0.001182 24 C -0.055586 -0.003227 -0.000079 -0.000002 0.000070 0.001703 25 C 0.008532 -0.000111 0.000002 -0.000000 -0.000000 -0.000111 26 C 0.000506 0.000028 -0.000000 0.000000 -0.000000 0.000000 27 C 0.007510 -0.000087 0.000002 -0.000000 -0.000000 -0.000049 28 C -0.067364 0.003616 -0.000017 -0.000002 -0.000007 0.000121 29 H -0.010931 0.001989 -0.000046 0.000004 -0.000002 0.000165 30 H -0.000227 0.000001 -0.000000 0.000000 -0.000000 0.000000 31 H 0.000012 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H -0.000226 0.000001 -0.000000 0.000000 0.000000 0.000000 33 H -0.011745 -0.000039 -0.000017 0.000003 -0.000020 0.000258 34 H 0.358411 -0.042410 0.004870 -0.000267 0.000160 0.007459 35 H 0.365333 -0.043428 -0.003305 0.001839 0.000995 -0.006664 7 8 9 10 11 12 1 C 0.000526 -0.000194 -0.000000 0.000000 0.000000 0.000000 2 N -0.039476 0.003788 -0.000048 0.000011 0.000008 -0.000000 3 N 0.005301 0.008688 0.000027 -0.000035 0.000007 0.000004 4 N 0.006652 -0.068561 -0.003201 0.001626 0.001631 -0.000554 5 C -0.029071 0.314869 -0.036720 -0.004092 -0.002210 -0.000041 6 C 0.349211 -0.068895 0.002421 0.000110 -0.000118 0.000003 7 H 0.536272 -0.000946 -0.000009 -0.000003 -0.000002 0.000000 8 C -0.000946 4.995950 0.235678 -0.031942 -0.000303 0.000443 9 O -0.000009 0.235678 8.272758 0.253444 -0.066411 0.004695 10 C -0.000003 -0.031942 0.253444 4.474956 0.474091 0.004641 11 C -0.000002 -0.000303 -0.066411 0.474091 5.056218 0.529849 12 C 0.000000 0.000443 0.004695 0.004641 0.529849 4.818516 13 C -0.000000 -0.000002 0.000124 -0.052503 -0.030824 0.574459 14 C 0.000000 -0.000161 0.004229 -0.008355 -0.057182 -0.030463 15 C 0.000000 0.003057 -0.053184 0.557219 -0.068995 -0.052449 16 H -0.000000 -0.000192 -0.001334 -0.042676 0.010026 0.000315 17 H -0.000000 0.000003 -0.000060 0.005173 0.000545 0.006242 18 H 0.000000 -0.000001 0.000003 0.001199 0.006225 -0.045197 19 H -0.000000 -0.000005 -0.000055 0.003726 -0.039351 0.354432 20 H -0.000002 0.004081 -0.008196 -0.049958 0.342832 -0.041849 21 H 0.002761 0.376299 -0.032660 0.002742 0.000045 0.000005 22 H -0.000062 0.349542 -0.035581 -0.007227 0.004800 -0.000297 23 C 0.001268 -0.000011 -0.000000 0.000000 -0.000000 -0.000000 24 C 0.002289 0.000000 0.000000 0.000000 0.000000 -0.000000 25 C 0.000074 -0.000000 0.000000 0.000000 0.000000 -0.000000 26 C -0.000008 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C -0.000029 0.000000 0.000000 0.000000 0.000000 -0.000000 28 C 0.000061 -0.000000 0.000000 -0.000000 -0.000000 0.000000 29 H -0.000007 -0.000000 0.000000 -0.000000 -0.000000 0.000000 30 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 31 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000000 33 H 0.000682 -0.000001 0.000000 -0.000000 0.000000 0.000000 34 H -0.000020 0.000003 -0.000000 0.000000 0.000000 0.000000 35 H 0.000356 -0.000030 0.000000 -0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 2 N 0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 3 N -0.000001 -0.000000 -0.000011 -0.000000 0.000000 -0.000000 4 N 0.000069 -0.000093 -0.000281 0.000019 -0.000001 0.000000 5 C 0.000001 -0.000013 0.000508 0.000029 -0.000000 0.000000 6 C -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 7 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 8 C -0.000002 -0.000161 0.003057 -0.000192 0.000003 -0.000001 9 O 0.000124 0.004229 -0.053184 -0.001334 -0.000060 0.000003 10 C -0.052503 -0.008355 0.557219 -0.042676 0.005173 0.001199 11 C -0.030824 -0.057182 -0.068995 0.010026 0.000545 0.006225 12 C 0.574459 -0.030463 -0.052449 0.000315 0.006242 -0.045197 13 C 4.831453 0.568268 -0.032021 0.006947 -0.047799 0.353374 14 C 0.568268 4.814656 0.552628 -0.048857 0.358402 -0.045928 15 C -0.032021 0.552628 4.964612 0.340376 -0.042920 0.005585 16 H 0.006947 -0.048857 0.340376 0.622701 -0.009571 -0.000222 17 H -0.047799 0.358402 -0.042920 -0.009571 0.616086 -0.007281 18 H 0.353374 -0.045928 0.005585 -0.000222 -0.007281 0.625276 19 H -0.044856 0.005630 0.001045 0.000023 -0.000268 -0.007199 20 H 0.006124 0.001063 0.006496 -0.000251 0.000022 -0.000255 21 H 0.000000 0.000004 -0.000132 -0.000036 -0.000000 -0.000000 22 H -0.000002 0.000012 0.000020 0.000039 -0.000000 0.000000 23 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 24 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 25 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 26 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 27 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 29 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 30 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 31 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 35 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000000 -0.000000 -0.000009 0.000019 0.318486 -0.055586 2 N -0.000000 0.000006 -0.000037 -0.000045 -0.058639 -0.003227 3 N 0.000000 -0.000052 -0.000172 -0.000032 0.004175 -0.000079 4 N -0.000011 0.000897 0.003756 -0.004687 -0.000329 -0.000002 5 C -0.000000 -0.000686 -0.042209 -0.047172 0.000574 0.000070 6 C -0.000000 -0.000100 -0.001591 0.002262 -0.001182 0.001703 7 H -0.000000 -0.000002 0.002761 -0.000062 0.001268 0.002289 8 C -0.000005 0.004081 0.376299 0.349542 -0.000011 0.000000 9 O -0.000055 -0.008196 -0.032660 -0.035581 -0.000000 0.000000 10 C 0.003726 -0.049958 0.002742 -0.007227 0.000000 0.000000 11 C -0.039351 0.342832 0.000045 0.004800 -0.000000 0.000000 12 C 0.354432 -0.041849 0.000005 -0.000297 -0.000000 -0.000000 13 C -0.044856 0.006124 0.000000 -0.000002 0.000000 0.000000 14 C 0.005630 0.001063 0.000004 0.000012 -0.000000 -0.000000 15 C 0.001045 0.006496 -0.000132 0.000020 -0.000000 -0.000000 16 H 0.000023 -0.000251 -0.000036 0.000039 0.000000 0.000000 17 H -0.000268 0.000022 -0.000000 -0.000000 -0.000000 0.000000 18 H -0.007199 -0.000255 -0.000000 0.000000 0.000000 -0.000000 19 H 0.615010 -0.008994 -0.000000 0.000013 -0.000000 -0.000000 20 H -0.008994 0.631120 -0.000098 0.004717 -0.000000 0.000000 21 H -0.000000 -0.000098 0.571935 -0.038787 0.000001 -0.000000 22 H 0.000013 0.004717 -0.038787 0.618952 0.000001 -0.000000 23 C -0.000000 -0.000000 0.000001 0.000001 4.648887 0.570746 24 C -0.000000 0.000000 -0.000000 -0.000000 0.570746 4.952367 25 C -0.000000 0.000000 -0.000000 0.000000 -0.019664 0.537993 26 C 0.000000 -0.000000 0.000000 0.000000 -0.042440 -0.038506 27 C -0.000000 0.000000 -0.000000 -0.000000 -0.016931 -0.060953 28 C 0.000000 -0.000000 0.000000 -0.000000 0.560503 -0.041897 29 H 0.000000 -0.000000 0.000000 -0.000000 -0.048883 0.007080 30 H 0.000000 0.000000 -0.000000 -0.000000 0.004118 0.001347 31 H -0.000000 -0.000000 0.000000 -0.000000 0.001177 0.005552 32 H 0.000000 -0.000000 -0.000000 -0.000000 0.004204 -0.039630 33 H 0.000000 -0.000000 0.000000 -0.000000 -0.048425 0.351359 34 H -0.000000 -0.000000 0.000000 -0.000001 -0.026577 0.003483 35 H 0.000000 0.000000 0.000005 -0.000010 -0.037123 -0.004463 25 26 27 28 29 30 1 C 0.008532 0.000506 0.007510 -0.067364 -0.010931 -0.000227 2 N -0.000111 0.000028 -0.000087 0.003616 0.001989 0.000001 3 N 0.000002 -0.000000 0.000002 -0.000017 -0.000046 -0.000000 4 N -0.000000 0.000000 -0.000000 -0.000002 0.000004 0.000000 5 C -0.000000 -0.000000 -0.000000 -0.000007 -0.000002 -0.000000 6 C -0.000111 0.000000 -0.000049 0.000121 0.000165 0.000000 7 H 0.000074 -0.000008 -0.000029 0.000061 -0.000007 0.000000 8 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 9 O 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 C 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 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 14 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 15 C -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 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 20 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 21 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 23 C -0.019664 -0.042440 -0.016931 0.560503 -0.048883 0.004118 24 C 0.537993 -0.038506 -0.060953 -0.041897 0.007080 0.001347 25 C 4.835545 0.577058 -0.025712 -0.061479 0.000627 0.005273 26 C 0.577058 4.810918 0.571715 -0.037205 0.005718 -0.044229 27 C -0.025712 0.571715 4.826339 0.546057 -0.044987 0.355303 28 C -0.061479 -0.037205 0.546057 4.939770 0.355620 -0.039728 29 H 0.000627 0.005718 -0.044987 0.355620 0.600379 -0.007162 30 H 0.005273 -0.044229 0.355303 -0.039728 -0.007162 0.599603 31 H -0.044362 0.356438 -0.044084 0.005490 -0.000230 -0.007125 32 H 0.354091 -0.043780 0.005259 0.001295 0.000026 -0.000238 33 H -0.046623 0.005788 0.000626 0.007476 -0.000218 0.000026 34 H -0.000271 0.000034 0.000015 -0.006599 0.003905 -0.000007 35 H 0.000087 -0.000007 -0.000168 0.005352 0.000183 0.000003 31 32 33 34 35 1 C 0.000012 -0.000226 -0.011745 0.358411 0.365333 2 N 0.000000 0.000001 -0.000039 -0.042410 -0.043428 3 N 0.000000 -0.000000 -0.000017 0.004870 -0.003305 4 N -0.000000 0.000000 0.000003 -0.000267 0.001839 5 C 0.000000 0.000000 -0.000020 0.000160 0.000995 6 C 0.000000 0.000000 0.000258 0.007459 -0.006664 7 H -0.000000 -0.000001 0.000682 -0.000020 0.000356 8 C 0.000000 -0.000000 -0.000001 0.000003 -0.000030 9 O 0.000000 0.000000 0.000000 -0.000000 0.000000 10 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 11 C -0.000000 0.000000 0.000000 0.000000 -0.000000 12 C -0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 14 C 0.000000 0.000000 0.000000 -0.000000 0.000000 15 C -0.000000 0.000000 0.000000 0.000000 -0.000000 16 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 20 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 H 0.000000 -0.000000 0.000000 0.000000 0.000005 22 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000010 23 C 0.001177 0.004204 -0.048425 -0.026577 -0.037123 24 C 0.005552 -0.039630 0.351359 0.003483 -0.004463 25 C -0.044362 0.354091 -0.046623 -0.000271 0.000087 26 C 0.356438 -0.043780 0.005788 0.000034 -0.000007 27 C -0.044084 0.005259 0.000626 0.000015 -0.000168 28 C 0.005490 0.001295 0.007476 -0.006599 0.005352 29 H -0.000230 0.000026 -0.000218 0.003905 0.000183 30 H -0.007125 -0.000238 0.000026 -0.000007 0.000003 31 H 0.604150 -0.007219 -0.000236 -0.000000 -0.000000 32 H -0.007219 0.603302 -0.007301 0.000004 -0.000006 33 H -0.000236 -0.007301 0.619227 0.000105 0.006812 34 H -0.000000 0.000004 0.000105 0.546875 -0.035829 35 H -0.000000 -0.000006 0.006812 -0.035829 0.580240 Mulliken charges: 1 1 C -0.242713 2 N -0.246609 3 N -0.080319 4 N -0.301305 5 C 0.339010 6 C -0.057124 7 H 0.164185 8 C -0.121160 9 O -0.535917 10 C 0.417854 11 C -0.160878 12 C -0.122754 13 C -0.132812 14 C -0.113840 15 C -0.181551 16 H 0.122667 17 H 0.121427 18 H 0.114422 19 H 0.120859 20 H 0.113085 21 H 0.158179 22 H 0.153527 23 C 0.186068 24 C -0.189645 25 C -0.120948 26 C -0.122030 27 C -0.119828 28 C -0.171063 29 H 0.136768 30 H 0.133043 31 H 0.130437 32 H 0.130221 33 H 0.122263 34 H 0.186656 35 H 0.169826 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.113769 2 N -0.246609 3 N -0.080319 4 N -0.301305 5 C 0.339010 6 C 0.107061 8 C 0.190546 9 O -0.535917 10 C 0.417854 11 C -0.047793 12 C -0.001894 13 C -0.018391 14 C 0.007588 15 C -0.058885 23 C 0.186068 24 C -0.067382 25 C 0.009274 26 C 0.008407 27 C 0.013215 28 C -0.034295 Electronic spatial extent (au): = 8617.5163 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3291 Y= 1.9439 Z= 1.4994 Tot= 4.9767 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.5353 YY= -114.1174 ZZ= -110.0674 XY= -3.5133 XZ= 1.9752 YZ= 2.9898 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0380 YY= -4.5440 ZZ= -0.4940 XY= -3.5133 XZ= 1.9752 YZ= 2.9898 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -72.4159 YYY= 12.3881 ZZZ= 0.3689 XYY= -16.3964 XXY= -19.1796 XXZ= -21.4316 XZZ= 9.6641 YZZ= -2.7680 YYZ= 3.3319 XYZ= -8.0142 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10005.9134 YYYY= -759.6088 ZZZZ= -512.9099 XXXY= -285.1184 XXXZ= 97.4329 YYYX= 12.6783 YYYZ= 5.1994 ZZZX= -7.1539 ZZZY= -0.8784 XXYY= -1855.0155 XXZZ= -1764.4683 YYZZ= -211.1189 XXYZ= 56.9512 YYXZ= 7.8583 ZZXY= 1.9357 N-N= 1.397826586922D+03 E-N=-4.789564855842D+03 KE= 8.520835262774D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.169041 29.023351 2 O -14.412944 21.957815 3 O -14.381489 21.963158 4 O -14.350509 21.956697 5 O -10.255876 15.888426 6 O -10.250561 15.886179 7 O -10.226797 15.877042 8 O -10.225004 15.881484 9 O -10.209943 15.872887 10 O -10.200378 15.875855 11 O -10.193492 15.873687 12 O -10.191767 15.870944 13 O -10.191361 15.870505 14 O -10.190805 15.878849 15 O -10.190229 15.888204 16 O -10.167041 15.872619 17 O -10.166258 15.874192 18 O -10.165130 15.878967 19 O -10.161723 15.876827 20 O -10.159747 15.877676 21 O -1.115651 1.938883 22 O -1.054265 2.501045 23 O -0.943869 2.062212 24 O -0.893823 1.588681 25 O -0.864386 1.587149 26 O -0.822351 1.933388 27 O -0.794861 1.679636 28 O -0.769048 1.672984 29 O -0.753287 1.771343 30 O -0.742701 1.681793 31 O -0.723248 1.736617 32 O -0.697221 1.776693 33 O -0.637545 1.701383 34 O -0.622984 1.497754 35 O -0.611980 1.707788 36 O -0.603143 1.534328 37 O -0.596524 1.573661 38 O -0.580884 1.594282 39 O -0.544629 1.262762 40 O -0.534974 1.169700 41 O -0.521115 1.237619 42 O -0.493401 1.305043 43 O -0.487413 1.388452 44 O -0.478359 1.439095 45 O -0.473582 1.405504 46 O -0.459959 1.446855 47 O -0.457947 1.506687 48 O -0.450232 1.362024 49 O -0.434394 1.238048 50 O -0.430701 1.304245 51 O -0.422282 1.356488 52 O -0.414762 1.425465 53 O -0.407660 1.267293 54 O -0.402993 1.293681 55 O -0.390099 1.124113 56 O -0.384672 1.245880 57 O -0.358462 1.537763 58 O -0.354329 1.539052 59 O -0.350505 1.403647 60 O -0.344439 1.587700 61 O -0.336529 1.631438 62 O -0.317314 1.738826 63 O -0.306618 1.747396 64 O -0.300006 1.742111 65 O -0.272870 1.312984 66 O -0.269792 1.259931 67 O -0.261055 1.522030 68 O -0.257404 1.875981 69 O -0.242051 1.235908 70 O -0.214340 1.643056 71 V -0.035868 1.901902 72 V -0.007763 1.406471 73 V -0.002295 1.372212 74 V 0.025638 1.374197 75 V 0.031439 1.533713 76 V 0.057334 1.637496 77 V 0.074703 1.102077 78 V 0.086151 1.118569 79 V 0.102902 1.078540 80 V 0.112690 1.114356 81 V 0.116239 1.135178 82 V 0.124661 1.143593 83 V 0.133001 1.469564 84 V 0.143235 1.160888 85 V 0.149563 1.206109 86 V 0.152035 1.132246 87 V 0.168058 1.361227 88 V 0.169514 1.703829 89 V 0.176961 1.555535 90 V 0.181870 1.227425 91 V 0.186699 1.188895 92 V 0.204131 1.282930 93 V 0.205620 1.564692 94 V 0.209373 1.702715 95 V 0.220050 2.295479 96 V 0.226251 1.648809 97 V 0.247317 1.836721 98 V 0.247955 1.829161 99 V 0.267223 2.096107 100 V 0.284699 2.161890 101 V 0.317043 1.451497 102 V 0.328156 1.594054 103 V 0.331848 1.572784 104 V 0.338168 1.760818 105 V 0.342686 1.463681 106 V 0.354833 1.853957 107 V 0.355421 1.750875 108 V 0.385188 1.741599 109 V 0.388938 1.922137 110 V 0.425876 1.768890 111 V 0.428895 1.999568 112 V 0.449660 1.724711 113 V 0.480025 1.936368 114 V 0.489106 1.937459 115 V 0.509097 2.053700 116 V 0.510700 2.069271 117 V 0.517499 2.038265 118 V 0.528190 2.104316 119 V 0.534403 1.982819 120 V 0.546419 2.224471 121 V 0.562165 2.015613 122 V 0.565066 2.274720 123 V 0.574288 1.944011 124 V 0.581368 2.228260 125 V 0.586009 2.206611 126 V 0.592240 2.080304 127 V 0.596185 2.211264 128 V 0.597793 2.187721 129 V 0.605299 2.078898 130 V 0.610793 2.235962 131 V 0.613147 2.358413 132 V 0.616205 2.057208 133 V 0.619613 2.390747 134 V 0.624801 1.821660 135 V 0.628909 2.189384 136 V 0.632052 2.280129 137 V 0.634351 2.373440 138 V 0.642209 2.318302 139 V 0.643890 2.288377 140 V 0.649893 2.495357 141 V 0.655430 2.517320 142 V 0.659489 2.342470 143 V 0.668576 2.429467 144 V 0.683317 2.286321 145 V 0.686393 2.415113 146 V 0.696055 2.339161 147 V 0.709522 2.333200 148 V 0.718439 2.381675 149 V 0.733214 2.341118 150 V 0.747961 2.310825 151 V 0.765892 2.666558 152 V 0.777556 2.738726 153 V 0.785965 2.341019 154 V 0.801107 2.634787 155 V 0.808370 2.575629 156 V 0.812237 2.550242 157 V 0.814337 2.606590 158 V 0.823113 2.571495 159 V 0.828019 2.488005 160 V 0.836244 2.662532 161 V 0.841277 2.580708 162 V 0.845154 2.844611 163 V 0.849188 2.537875 164 V 0.854298 2.767538 165 V 0.857958 2.801934 166 V 0.871699 2.665060 167 V 0.873358 2.665659 168 V 0.888868 2.617184 169 V 0.896495 2.764941 170 V 0.902554 2.641684 171 V 0.931134 2.607706 172 V 0.935212 2.544254 173 V 0.948086 2.667577 174 V 0.960526 2.670391 175 V 0.965938 2.745057 176 V 0.971566 2.734383 177 V 0.994317 2.708631 178 V 1.005186 2.486564 179 V 1.009374 2.635208 180 V 1.015552 2.677282 181 V 1.023305 2.572712 182 V 1.054121 2.552831 183 V 1.069113 2.702121 184 V 1.082061 2.529304 185 V 1.098462 2.363719 186 V 1.126214 2.423411 187 V 1.131261 2.451924 188 V 1.138715 2.409567 189 V 1.151418 2.464116 190 V 1.173891 2.473110 191 V 1.182817 2.687196 192 V 1.191125 2.462445 193 V 1.200976 2.471822 194 V 1.208782 2.502590 195 V 1.240518 2.514706 196 V 1.251649 2.440984 197 V 1.258515 2.508932 198 V 1.270127 2.450042 199 V 1.285781 2.603882 200 V 1.319962 2.755580 201 V 1.341081 2.584959 202 V 1.377840 2.636435 203 V 1.387799 2.620524 204 V 1.403131 2.593664 205 V 1.417129 2.603937 206 V 1.426455 2.640125 207 V 1.436830 2.585286 208 V 1.453518 2.619897 209 V 1.458660 2.614640 210 V 1.476472 2.653446 211 V 1.488373 2.666086 212 V 1.492129 2.723686 213 V 1.501326 2.719131 214 V 1.511184 2.721823 215 V 1.515694 2.714196 216 V 1.521896 2.746989 217 V 1.528007 2.733432 218 V 1.540732 2.721171 219 V 1.543915 2.729414 220 V 1.554058 2.832039 221 V 1.593983 2.903620 222 V 1.620412 2.836929 223 V 1.646564 2.880928 224 V 1.672773 2.951532 225 V 1.754804 3.000800 226 V 1.764215 3.039681 227 V 1.772202 3.181956 228 V 1.810645 3.193156 229 V 1.819926 3.221092 230 V 1.842088 3.244101 231 V 1.852195 3.191192 232 V 1.858469 3.187836 233 V 1.864203 3.262339 234 V 1.873615 3.266243 235 V 1.893796 3.320922 236 V 1.905924 3.339642 237 V 1.919487 3.308890 238 V 1.933260 3.374205 239 V 1.944843 3.237712 240 V 1.959939 3.471950 241 V 1.976258 3.549684 242 V 1.987177 3.328518 243 V 2.003609 3.526120 244 V 2.011740 3.514606 245 V 2.019942 3.547554 246 V 2.031583 3.465410 247 V 2.044083 3.613441 248 V 2.087507 3.601399 249 V 2.108219 3.633208 250 V 2.125501 3.652275 251 V 2.132285 3.653832 252 V 2.156893 3.787077 253 V 2.165017 3.764485 254 V 2.172547 3.454062 255 V 2.181204 3.743607 256 V 2.191763 3.449185 257 V 2.203046 3.608976 258 V 2.214729 3.683575 259 V 2.222222 3.701556 260 V 2.235508 3.777722 261 V 2.245403 3.728563 262 V 2.259991 3.636663 263 V 2.275141 3.753418 264 V 2.284848 3.688735 265 V 2.293318 3.688905 266 V 2.302921 3.804759 267 V 2.321154 3.633699 268 V 2.337673 3.791087 269 V 2.353077 3.673514 270 V 2.357329 3.692051 271 V 2.370577 3.763445 272 V 2.381830 3.742388 273 V 2.387236 3.692496 274 V 2.392941 3.766849 275 V 2.446209 4.049278 276 V 2.481621 3.921180 277 V 2.513634 3.979132 278 V 2.521459 4.057228 279 V 2.571265 4.112055 280 V 2.583827 4.257737 281 V 2.592580 4.116641 282 V 2.615853 4.083386 283 V 2.633551 4.138906 284 V 2.677680 4.282783 285 V 2.703636 4.545788 286 V 2.712201 4.270092 287 V 2.720388 4.334862 288 V 2.728051 4.429822 289 V 2.750320 4.354277 290 V 2.757243 4.195811 291 V 2.778283 4.513091 292 V 2.790390 4.338088 293 V 2.799885 4.671233 294 V 2.816828 4.698991 295 V 2.818444 4.629575 296 V 2.834132 4.690633 297 V 2.844937 4.678429 298 V 2.859611 4.700666 299 V 2.870519 4.777906 300 V 2.890567 4.721420 301 V 2.924601 4.635632 302 V 2.957325 4.869452 303 V 3.031060 4.809274 304 V 3.066517 4.820717 305 V 3.105727 5.211088 306 V 3.129924 5.213027 307 V 3.224472 5.081708 308 V 3.268691 5.133639 309 V 3.551918 5.506336 310 V 3.578234 5.506305 311 V 3.687697 9.834031 312 V 4.064181 10.534642 313 V 4.103569 10.380090 314 V 4.119587 10.254112 315 V 4.120538 10.300975 316 V 4.143571 10.233697 317 V 4.147352 10.249552 318 V 4.165440 10.587269 319 V 4.176825 10.334381 320 V 4.196230 10.343593 321 V 4.256761 10.410776 322 V 4.326736 10.310804 323 V 4.349184 10.410519 324 V 4.361912 10.387439 325 V 4.402473 10.474180 326 V 4.428791 10.225444 327 V 4.488244 10.748870 328 V 4.554689 10.505181 329 V 4.744004 10.524026 330 V 4.828549 10.812311 Total kinetic energy from orbitals= 8.520835262774D+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: C16H15ON3 Storage needed: 330740 in NPA, 437830 in NBO ( 104851125 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99921 -10.11952 2 C 1 S Val( 2S) 1.01155 -0.25157 3 C 1 S Ryd( 3S) 0.00183 1.37620 4 C 1 S Ryd( 4S) 0.00003 4.27575 5 C 1 px Val( 2p) 0.92981 -0.08783 6 C 1 px Ryd( 3p) 0.00385 0.59810 7 C 1 py Val( 2p) 1.24007 -0.12919 8 C 1 py Ryd( 3p) 0.00618 0.84844 9 C 1 pz Val( 2p) 1.06912 -0.10591 10 C 1 pz Ryd( 3p) 0.00437 0.70096 11 C 1 dxy Ryd( 3d) 0.00067 2.06988 12 C 1 dxz Ryd( 3d) 0.00136 2.23608 13 C 1 dyz Ryd( 3d) 0.00058 1.98467 14 C 1 dx2y2 Ryd( 3d) 0.00119 2.23254 15 C 1 dz2 Ryd( 3d) 0.00136 2.13935 16 N 2 S Cor( 1S) 1.99929 -14.24123 17 N 2 S Val( 2S) 1.24370 -0.53893 18 N 2 S Ryd( 3S) 0.00180 1.55829 19 N 2 S Ryd( 4S) 0.00003 3.94982 20 N 2 px Val( 2p) 1.24533 -0.24291 21 N 2 px Ryd( 3p) 0.00354 1.08911 22 N 2 py Val( 2p) 1.24161 -0.24147 23 N 2 py Ryd( 3p) 0.00417 1.05112 24 N 2 pz Val( 2p) 1.48675 -0.26662 25 N 2 pz Ryd( 3p) 0.00257 0.85888 26 N 2 dxy Ryd( 3d) 0.00124 2.38571 27 N 2 dxz Ryd( 3d) 0.00155 2.23355 28 N 2 dyz Ryd( 3d) 0.00141 1.99477 29 N 2 dx2y2 Ryd( 3d) 0.00156 2.32436 30 N 2 dz2 Ryd( 3d) 0.00109 2.27419 31 N 3 S Cor( 1S) 1.99965 -14.21364 32 N 3 S Val( 2S) 1.43148 -0.52999 33 N 3 S Ryd( 3S) 0.00430 1.33209 34 N 3 S Ryd( 4S) 0.00005 3.72257 35 N 3 px Val( 2p) 0.91751 -0.10006 36 N 3 px Ryd( 3p) 0.00919 0.90659 37 N 3 py Val( 2p) 1.50669 -0.19905 38 N 3 py Ryd( 3p) 0.00636 0.77193 39 N 3 pz Val( 2p) 1.16450 -0.19129 40 N 3 pz Ryd( 3p) 0.00271 0.80331 41 N 3 dxy Ryd( 3d) 0.00176 2.64681 42 N 3 dxz Ryd( 3d) 0.00108 2.16214 43 N 3 dyz Ryd( 3d) 0.00213 2.05922 44 N 3 dx2y2 Ryd( 3d) 0.00195 2.44207 45 N 3 dz2 Ryd( 3d) 0.00112 2.40597 46 N 4 S Cor( 1S) 1.99934 -14.14346 47 N 4 S Val( 2S) 1.33462 -0.48413 48 N 4 S Ryd( 3S) 0.00157 1.73161 49 N 4 S Ryd( 4S) 0.00003 3.99074 50 N 4 px Val( 2p) 1.51914 -0.19777 51 N 4 px Ryd( 3p) 0.00812 0.99052 52 N 4 py Val( 2p) 1.20990 -0.15294 53 N 4 py Ryd( 3p) 0.00689 0.97532 54 N 4 pz Val( 2p) 1.12488 -0.17920 55 N 4 pz Ryd( 3p) 0.00078 0.83517 56 N 4 dxy Ryd( 3d) 0.00396 2.31490 57 N 4 dxz Ryd( 3d) 0.00491 1.77430 58 N 4 dyz Ryd( 3d) 0.00113 1.80310 59 N 4 dx2y2 Ryd( 3d) 0.00490 2.16048 60 N 4 dz2 Ryd( 3d) 0.00325 2.14838 61 C 5 S Cor( 1S) 1.99895 -10.05350 62 C 5 S Val( 2S) 0.84896 -0.11173 63 C 5 S Ryd( 3S) 0.00393 0.98971 64 C 5 S Ryd( 4S) 0.00021 3.90923 65 C 5 px Val( 2p) 1.07601 -0.05819 66 C 5 px Ryd( 3p) 0.00773 0.94807 67 C 5 py Val( 2p) 0.97545 -0.02944 68 C 5 py Ryd( 3p) 0.00732 0.90730 69 C 5 pz Val( 2p) 1.04081 -0.10895 70 C 5 pz Ryd( 3p) 0.00261 0.67125 71 C 5 dxy Ryd( 3d) 0.00110 2.62512 72 C 5 dxz Ryd( 3d) 0.00089 2.01190 73 C 5 dyz Ryd( 3d) 0.00094 2.18240 74 C 5 dx2y2 Ryd( 3d) 0.00100 2.64787 75 C 5 dz2 Ryd( 3d) 0.00032 2.40561 76 C 6 S Cor( 1S) 1.99891 -10.08254 77 C 6 S Val( 2S) 0.93729 -0.17647 78 C 6 S Ryd( 3S) 0.00174 1.03025 79 C 6 S Ryd( 4S) 0.00011 4.08732 80 C 6 px Val( 2p) 1.08342 -0.06443 81 C 6 px Ryd( 3p) 0.00380 0.79078 82 C 6 py Val( 2p) 0.98938 -0.04803 83 C 6 py Ryd( 3p) 0.00373 0.91249 84 C 6 pz Val( 2p) 1.01896 -0.13258 85 C 6 pz Ryd( 3p) 0.00238 0.60675 86 C 6 dxy Ryd( 3d) 0.00144 2.34520 87 C 6 dxz Ryd( 3d) 0.00086 1.95483 88 C 6 dyz Ryd( 3d) 0.00087 1.92146 89 C 6 dx2y2 Ryd( 3d) 0.00106 2.43808 90 C 6 dz2 Ryd( 3d) 0.00054 2.30829 91 H 7 S Val( 1S) 0.75814 0.05433 92 H 7 S Ryd( 2S) 0.00068 0.57533 93 C 8 S Cor( 1S) 1.99918 -10.13832 94 C 8 S Val( 2S) 1.01391 -0.25043 95 C 8 S Ryd( 3S) 0.00168 1.40011 96 C 8 S Ryd( 4S) 0.00004 4.27586 97 C 8 px Val( 2p) 0.86327 -0.07491 98 C 8 px Ryd( 3p) 0.00506 0.70992 99 C 8 py Val( 2p) 1.12928 -0.09854 100 C 8 py Ryd( 3p) 0.00293 0.67324 101 C 8 pz Val( 2p) 1.09327 -0.09550 102 C 8 pz Ryd( 3p) 0.00342 0.72734 103 C 8 dxy Ryd( 3d) 0.00163 2.24029 104 C 8 dxz Ryd( 3d) 0.00160 2.15792 105 C 8 dyz Ryd( 3d) 0.00082 2.01720 106 C 8 dx2y2 Ryd( 3d) 0.00103 2.15702 107 C 8 dz2 Ryd( 3d) 0.00158 2.15495 108 O 9 S Cor( 1S) 1.99974 -18.96173 109 O 9 S Val( 2S) 1.58357 -0.84539 110 O 9 S Ryd( 3S) 0.00084 2.14636 111 O 9 S Ryd( 4S) 0.00009 3.65689 112 O 9 px Val( 2p) 1.44985 -0.28475 113 O 9 px Ryd( 3p) 0.00125 1.41637 114 O 9 py Val( 2p) 1.72787 -0.29733 115 O 9 py Ryd( 3p) 0.00205 1.17288 116 O 9 pz Val( 2p) 1.75816 -0.30598 117 O 9 pz Ryd( 3p) 0.00274 1.26378 118 O 9 dxy Ryd( 3d) 0.00067 2.47782 119 O 9 dxz Ryd( 3d) 0.00108 2.40128 120 O 9 dyz Ryd( 3d) 0.00135 2.10136 121 O 9 dx2y2 Ryd( 3d) 0.00075 2.19999 122 O 9 dz2 Ryd( 3d) 0.00135 2.16466 123 C 10 S Cor( 1S) 1.99846 -10.07591 124 C 10 S Val( 2S) 0.80516 -0.08070 125 C 10 S Ryd( 3S) 0.00126 1.36049 126 C 10 S Ryd( 4S) 0.00016 3.78683 127 C 10 px Val( 2p) 0.88789 -0.03726 128 C 10 px Ryd( 3p) 0.00465 0.95369 129 C 10 py Val( 2p) 0.90094 -0.05113 130 C 10 py Ryd( 3p) 0.00352 0.80848 131 C 10 pz Val( 2p) 1.07424 -0.01865 132 C 10 pz Ryd( 3p) 0.00727 0.94899 133 C 10 dxy Ryd( 3d) 0.00111 2.41713 134 C 10 dxz Ryd( 3d) 0.00132 2.34119 135 C 10 dyz Ryd( 3d) 0.00096 2.29142 136 C 10 dx2y2 Ryd( 3d) 0.00194 2.03919 137 C 10 dz2 Ryd( 3d) 0.00093 2.42848 138 C 11 S Cor( 1S) 1.99887 -10.00443 139 C 11 S Val( 2S) 0.92831 -0.11849 140 C 11 S Ryd( 3S) 0.00092 1.28860 141 C 11 S Ryd( 4S) 0.00010 4.04466 142 C 11 px Val( 2p) 1.11874 -0.05358 143 C 11 px Ryd( 3p) 0.00315 0.92542 144 C 11 py Val( 2p) 1.07570 -0.06004 145 C 11 py Ryd( 3p) 0.00212 0.75342 146 C 11 pz Val( 2p) 1.14777 -0.03496 147 C 11 pz Ryd( 3p) 0.00431 1.06601 148 C 11 dxy Ryd( 3d) 0.00045 2.37388 149 C 11 dxz Ryd( 3d) 0.00069 2.26645 150 C 11 dyz Ryd( 3d) 0.00060 2.21747 151 C 11 dx2y2 Ryd( 3d) 0.00051 1.96997 152 C 11 dz2 Ryd( 3d) 0.00061 2.42421 153 C 12 S Cor( 1S) 1.99892 -10.00519 154 C 12 S Val( 2S) 0.92961 -0.11454 155 C 12 S Ryd( 3S) 0.00094 1.39106 156 C 12 S Ryd( 4S) 0.00005 3.85835 157 C 12 px Val( 2p) 1.04746 -0.03312 158 C 12 px Ryd( 3p) 0.00362 0.69366 159 C 12 py Val( 2p) 1.04128 -0.05169 160 C 12 py Ryd( 3p) 0.00257 0.71962 161 C 12 pz Val( 2p) 1.18723 -0.03959 162 C 12 pz Ryd( 3p) 0.00577 1.11927 163 C 12 dxy Ryd( 3d) 0.00041 2.44825 164 C 12 dxz Ryd( 3d) 0.00058 2.25752 165 C 12 dyz Ryd( 3d) 0.00061 2.10517 166 C 12 dx2y2 Ryd( 3d) 0.00062 2.03884 167 C 12 dz2 Ryd( 3d) 0.00077 2.28327 168 C 13 S Cor( 1S) 1.99891 -9.99774 169 C 13 S Val( 2S) 0.93033 -0.11197 170 C 13 S Ryd( 3S) 0.00077 1.42661 171 C 13 S Ryd( 4S) 0.00003 3.81988 172 C 13 px Val( 2p) 1.12527 -0.04956 173 C 13 px Ryd( 3p) 0.00375 0.93120 174 C 13 py Val( 2p) 1.09588 -0.06089 175 C 13 py Ryd( 3p) 0.00290 0.85627 176 C 13 pz Val( 2p) 1.08465 -0.00886 177 C 13 pz Ryd( 3p) 0.00516 0.72893 178 C 13 dxy Ryd( 3d) 0.00066 2.23094 179 C 13 dxz Ryd( 3d) 0.00061 2.31600 180 C 13 dyz Ryd( 3d) 0.00061 2.20234 181 C 13 dx2y2 Ryd( 3d) 0.00047 1.89391 182 C 13 dz2 Ryd( 3d) 0.00057 2.48737 183 C 14 S Cor( 1S) 1.99892 -10.00453 184 C 14 S Val( 2S) 0.93148 -0.11481 185 C 14 S Ryd( 3S) 0.00081 1.39356 186 C 14 S Ryd( 4S) 0.00006 3.84430 187 C 14 px Val( 2p) 1.08970 -0.04544 188 C 14 px Ryd( 3p) 0.00363 0.84650 189 C 14 py Val( 2p) 1.04324 -0.05155 190 C 14 py Ryd( 3p) 0.00250 0.71392 191 C 14 pz Val( 2p) 1.14644 -0.02669 192 C 14 pz Ryd( 3p) 0.00550 0.97084 193 C 14 dxy Ryd( 3d) 0.00047 2.36976 194 C 14 dxz Ryd( 3d) 0.00074 2.22422 195 C 14 dyz Ryd( 3d) 0.00056 2.18253 196 C 14 dx2y2 Ryd( 3d) 0.00059 1.96528 197 C 14 dz2 Ryd( 3d) 0.00064 2.38661 198 C 15 S Cor( 1S) 1.99889 -10.00101 199 C 15 S Val( 2S) 0.93262 -0.11804 200 C 15 S Ryd( 3S) 0.00106 1.31796 201 C 15 S Ryd( 4S) 0.00008 3.95392 202 C 15 px Val( 2p) 1.06990 -0.03851 203 C 15 px Ryd( 3p) 0.00319 0.73573 204 C 15 py Val( 2p) 1.06342 -0.05388 205 C 15 py Ryd( 3p) 0.00274 0.73914 206 C 15 pz Val( 2p) 1.18430 -0.04097 207 C 15 pz Ryd( 3p) 0.00531 1.15607 208 C 15 dxy Ryd( 3d) 0.00039 2.48716 209 C 15 dxz Ryd( 3d) 0.00063 2.24950 210 C 15 dyz Ryd( 3d) 0.00068 2.11065 211 C 15 dx2y2 Ryd( 3d) 0.00053 2.03564 212 C 15 dz2 Ryd( 3d) 0.00064 2.31685 213 H 16 S Val( 1S) 0.75991 0.09547 214 H 16 S Ryd( 2S) 0.00145 0.61250 215 H 17 S Val( 1S) 0.76468 0.09350 216 H 17 S Ryd( 2S) 0.00095 0.59250 217 H 18 S Val( 1S) 0.76935 0.09384 218 H 18 S Ryd( 2S) 0.00096 0.59308 219 H 19 S Val( 1S) 0.76582 0.09144 220 H 19 S Ryd( 2S) 0.00097 0.59261 221 H 20 S Val( 1S) 0.77124 0.08473 222 H 20 S Ryd( 2S) 0.00117 0.66718 223 H 21 S Val( 1S) 0.75868 0.05575 224 H 21 S Ryd( 2S) 0.00089 0.62872 225 H 22 S Val( 1S) 0.77945 0.04765 226 H 22 S Ryd( 2S) 0.00205 0.70645 227 C 23 S Cor( 1S) 1.99886 -10.03530 228 C 23 S Val( 2S) 0.85646 -0.11579 229 C 23 S Ryd( 3S) 0.00104 1.08626 230 C 23 S Ryd( 4S) 0.00008 4.21706 231 C 23 px Val( 2p) 1.05597 -0.06709 232 C 23 px Ryd( 3p) 0.00543 1.15030 233 C 23 py Val( 2p) 1.07326 -0.06984 234 C 23 py Ryd( 3p) 0.00377 0.87774 235 C 23 pz Val( 2p) 1.06556 -0.07628 236 C 23 pz Ryd( 3p) 0.00380 0.87629 237 C 23 dxy Ryd( 3d) 0.00064 2.33043 238 C 23 dxz Ryd( 3d) 0.00062 2.28143 239 C 23 dyz Ryd( 3d) 0.00044 2.38658 240 C 23 dx2y2 Ryd( 3d) 0.00068 2.19199 241 C 23 dz2 Ryd( 3d) 0.00061 2.08866 242 C 24 S Cor( 1S) 1.99887 -10.02844 243 C 24 S Val( 2S) 0.92363 -0.13590 244 C 24 S Ryd( 3S) 0.00082 1.38152 245 C 24 S Ryd( 4S) 0.00006 3.82703 246 C 24 px Val( 2p) 1.09891 -0.05887 247 C 24 px Ryd( 3p) 0.00385 0.83460 248 C 24 py Val( 2p) 1.07997 -0.06782 249 C 24 py Ryd( 3p) 0.00333 0.78787 250 C 24 pz Val( 2p) 1.10995 -0.08811 251 C 24 pz Ryd( 3p) 0.00332 0.90806 252 C 24 dxy Ryd( 3d) 0.00054 2.34955 253 C 24 dxz Ryd( 3d) 0.00067 2.20584 254 C 24 dyz Ryd( 3d) 0.00062 2.26865 255 C 24 dx2y2 Ryd( 3d) 0.00062 2.23321 256 C 24 dz2 Ryd( 3d) 0.00047 2.01156 257 C 25 S Cor( 1S) 1.99892 -10.02968 258 C 25 S Val( 2S) 0.93240 -0.14247 259 C 25 S Ryd( 3S) 0.00088 1.36826 260 C 25 S Ryd( 4S) 0.00005 3.81815 261 C 25 px Val( 2p) 1.08529 -0.05031 262 C 25 px Ryd( 3p) 0.00459 0.76136 263 C 25 py Val( 2p) 1.13037 -0.08005 264 C 25 py Ryd( 3p) 0.00417 0.94963 265 C 25 pz Val( 2p) 1.06356 -0.07277 266 C 25 pz Ryd( 3p) 0.00339 0.73820 267 C 25 dxy Ryd( 3d) 0.00068 2.23837 268 C 25 dxz Ryd( 3d) 0.00049 2.32144 269 C 25 dyz Ryd( 3d) 0.00060 2.23727 270 C 25 dx2y2 Ryd( 3d) 0.00058 2.15039 271 C 25 dz2 Ryd( 3d) 0.00056 2.04164 272 C 26 S Cor( 1S) 1.99892 -10.02898 273 C 26 S Val( 2S) 0.93532 -0.14313 274 C 26 S Ryd( 3S) 0.00079 1.37397 275 C 26 S Ryd( 4S) 0.00004 3.81116 276 C 26 px Val( 2p) 1.16870 -0.07201 277 C 26 px Ryd( 3p) 0.00492 1.05229 278 C 26 py Val( 2p) 1.05925 -0.06019 279 C 26 py Ryd( 3p) 0.00362 0.70209 280 C 26 pz Val( 2p) 1.04860 -0.06882 281 C 26 pz Ryd( 3p) 0.00311 0.69229 282 C 26 dxy Ryd( 3d) 0.00064 2.22553 283 C 26 dxz Ryd( 3d) 0.00060 2.18812 284 C 26 dyz Ryd( 3d) 0.00042 2.39157 285 C 26 dx2y2 Ryd( 3d) 0.00068 2.12337 286 C 26 dz2 Ryd( 3d) 0.00060 2.05471 287 C 27 S Cor( 1S) 1.99893 -10.02891 288 C 27 S Val( 2S) 0.93313 -0.14141 289 C 27 S Ryd( 3S) 0.00087 1.37715 290 C 27 S Ryd( 4S) 0.00004 3.81401 291 C 27 px Val( 2p) 1.09034 -0.05041 292 C 27 px Ryd( 3p) 0.00463 0.78174 293 C 27 py Val( 2p) 1.08086 -0.06525 294 C 27 py Ryd( 3p) 0.00396 0.78174 295 C 27 pz Val( 2p) 1.10492 -0.08333 296 C 27 pz Ryd( 3p) 0.00342 0.89286 297 C 27 dxy Ryd( 3d) 0.00053 2.33861 298 C 27 dxz Ryd( 3d) 0.00067 2.21655 299 C 27 dyz Ryd( 3d) 0.00062 2.24146 300 C 27 dx2y2 Ryd( 3d) 0.00061 2.21187 301 C 27 dz2 Ryd( 3d) 0.00051 1.98763 302 C 28 S Cor( 1S) 1.99886 -10.02600 303 C 28 S Val( 2S) 0.92421 -0.13285 304 C 28 S Ryd( 3S) 0.00086 1.36093 305 C 28 S Ryd( 4S) 0.00006 3.85183 306 C 28 px Val( 2p) 1.08669 -0.05275 307 C 28 px Ryd( 3p) 0.00398 0.80874 308 C 28 py Val( 2p) 1.13293 -0.07997 309 C 28 py Ryd( 3p) 0.00409 0.97524 310 C 28 pz Val( 2p) 1.05676 -0.07113 311 C 28 pz Ryd( 3p) 0.00276 0.75103 312 C 28 dxy Ryd( 3d) 0.00068 2.23470 313 C 28 dxz Ryd( 3d) 0.00050 2.33922 314 C 28 dyz Ryd( 3d) 0.00058 2.26899 315 C 28 dx2y2 Ryd( 3d) 0.00058 2.17711 316 C 28 dz2 Ryd( 3d) 0.00056 2.06497 317 H 29 S Val( 1S) 0.75965 0.07344 318 H 29 S Ryd( 2S) 0.00123 0.58197 319 H 30 S Val( 1S) 0.75988 0.07424 320 H 30 S Ryd( 2S) 0.00096 0.57161 321 H 31 S Val( 1S) 0.76162 0.07345 322 H 31 S Ryd( 2S) 0.00094 0.57066 323 H 32 S Val( 1S) 0.76126 0.07090 324 H 32 S Ryd( 2S) 0.00097 0.56972 325 H 33 S Val( 1S) 0.76775 0.06382 326 H 33 S Ryd( 2S) 0.00120 0.58128 327 H 34 S Val( 1S) 0.72955 0.06363 328 H 34 S Ryd( 2S) 0.00189 0.64743 329 H 35 S Val( 1S) 0.75629 0.05036 330 H 35 S Ryd( 2S) 0.00180 0.64646 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 10 1 low occupancy (<1.9990e) core orbital found on C 11 1 low occupancy (<1.9990e) core orbital found on C 12 1 low occupancy (<1.9990e) core orbital found on C 13 1 low occupancy (<1.9990e) core orbital found on C 14 1 low occupancy (<1.9990e) core orbital found on C 15 1 low occupancy (<1.9990e) core orbital found on C 23 1 low occupancy (<1.9990e) core orbital found on C 24 1 low occupancy (<1.9990e) core orbital found on C 25 1 low occupancy (<1.9990e) core orbital found on C 26 1 low occupancy (<1.9990e) core orbital found on C 27 1 low occupancy (<1.9990e) core orbital found on C 28 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.27118 1.99921 4.25055 0.02141 6.27118 N 2 -0.23564 1.99929 5.21739 0.01897 7.23564 N 3 -0.05048 1.99965 5.02018 0.03065 7.05048 N 4 -0.22345 1.99934 5.18855 0.03555 7.22345 C 5 0.03378 1.99895 3.94123 0.02603 5.96622 C 6 -0.04450 1.99891 4.02904 0.01655 6.04450 H 7 0.24117 0.00000 0.75814 0.00068 0.75883 C 8 -0.11871 1.99918 4.09973 0.01979 6.11871 O 9 -0.53137 1.99974 6.51946 0.01217 8.53137 C 10 0.31018 1.99846 3.66824 0.02313 5.68982 C 11 -0.28286 1.99887 4.27053 0.01346 6.28286 C 12 -0.22045 1.99892 4.20559 0.01594 6.22045 C 13 -0.25055 1.99891 4.23613 0.01551 6.25055 C 14 -0.22528 1.99892 4.21087 0.01549 6.22528 C 15 -0.26437 1.99889 4.25024 0.01524 6.26437 H 16 0.23864 0.00000 0.75991 0.00145 0.76136 H 17 0.23437 0.00000 0.76468 0.00095 0.76563 H 18 0.22969 0.00000 0.76935 0.00096 0.77031 H 19 0.23321 0.00000 0.76582 0.00097 0.76679 H 20 0.22759 0.00000 0.77124 0.00117 0.77241 H 21 0.24043 0.00000 0.75868 0.00089 0.75957 H 22 0.21850 0.00000 0.77945 0.00205 0.78150 C 23 -0.06721 1.99886 4.05125 0.01710 6.06721 C 24 -0.22561 1.99887 4.21245 0.01429 6.22561 C 25 -0.22652 1.99892 4.21162 0.01598 6.22652 C 26 -0.22622 1.99892 4.21187 0.01543 6.22622 C 27 -0.22404 1.99893 4.20926 0.01585 6.22404 C 28 -0.21412 1.99886 4.20059 0.01467 6.21412 H 29 0.23912 0.00000 0.75965 0.00123 0.76088 H 30 0.23916 0.00000 0.75988 0.00096 0.76084 H 31 0.23744 0.00000 0.76162 0.00094 0.76256 H 32 0.23778 0.00000 0.76126 0.00097 0.76222 H 33 0.23105 0.00000 0.76775 0.00120 0.76895 H 34 0.26856 0.00000 0.72955 0.00189 0.73144 H 35 0.24191 0.00000 0.75629 0.00180 0.75809 ======================================================================= * Total * 0.00000 39.98061 99.62804 0.39134 140.00000 Natural Population -------------------------------------------------------- Core 39.98061 ( 99.9515% of 40) Valence 99.62804 ( 99.6280% of 100) Natural Minimal Basis 139.60866 ( 99.7205% of 140) Natural Rydberg Basis 0.39134 ( 0.2795% of 140) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.01)2p( 3.24)3p( 0.01)3d( 0.01) N 2 [core]2S( 1.24)2p( 3.97)3p( 0.01)3d( 0.01) N 3 [core]2S( 1.43)2p( 3.59)3p( 0.02)3d( 0.01) N 4 [core]2S( 1.33)2p( 3.85)3p( 0.02)3d( 0.02) C 5 [core]2S( 0.85)2p( 3.09)3p( 0.02) C 6 [core]2S( 0.94)2p( 3.09)3p( 0.01) H 7 1S( 0.76) C 8 [core]2S( 1.01)2p( 3.09)3p( 0.01)3d( 0.01) O 9 [core]2S( 1.58)2p( 4.94)3p( 0.01)3d( 0.01) C 10 [core]2S( 0.81)2p( 2.86)3p( 0.02)3d( 0.01) C 11 [core]2S( 0.93)2p( 3.34)3p( 0.01) C 12 [core]2S( 0.93)2p( 3.28)3p( 0.01) C 13 [core]2S( 0.93)2p( 3.31)3p( 0.01) C 14 [core]2S( 0.93)2p( 3.28)3p( 0.01) C 15 [core]2S( 0.93)2p( 3.32)3p( 0.01) H 16 1S( 0.76) H 17 1S( 0.76) H 18 1S( 0.77) H 19 1S( 0.77) H 20 1S( 0.77) H 21 1S( 0.76) H 22 1S( 0.78) C 23 [core]2S( 0.86)2p( 3.19)3p( 0.01) C 24 [core]2S( 0.92)2p( 3.29)3p( 0.01) C 25 [core]2S( 0.93)2p( 3.28)3p( 0.01) C 26 [core]2S( 0.94)2p( 3.28)3p( 0.01) C 27 [core]2S( 0.93)2p( 3.28)3p( 0.01) C 28 [core]2S( 0.92)2p( 3.28)3p( 0.01) H 29 1S( 0.76) H 30 1S( 0.76) H 31 1S( 0.76) H 32 1S( 0.76) H 33 1S( 0.77) H 34 1S( 0.73) H 35 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) 1.90 131.15656 8.84344 20 39 0 11 9 8 0.61 2(2) 1.90 131.15656 8.84344 20 39 0 11 9 8 0.61 3(1) 1.80 131.79481 8.20519 20 39 0 11 7 8 0.53 4(2) 1.80 131.79481 8.20519 20 39 0 11 7 8 0.53 5(1) 1.70 131.79481 8.20519 20 39 0 11 7 8 0.53 6(2) 1.70 132.20145 7.79855 20 39 0 11 7 8 0.44 7(3) 1.70 132.20145 7.79855 20 39 0 11 7 8 0.44 8(1) 1.60 136.13009 3.86991 20 45 0 5 0 8 0.43 9(2) 1.60 136.11527 3.88473 20 45 0 5 0 8 0.44 10(3) 1.60 135.51843 4.48157 20 44 0 6 1 8 0.43 11(4) 1.60 136.13009 3.86991 20 45 0 5 0 8 0.43 12(5) 1.60 136.11527 3.88473 20 45 0 5 0 8 0.44 13(6) 1.60 135.51843 4.48157 20 44 0 6 1 8 0.43 14(7) 1.60 136.13009 3.86991 20 45 0 5 0 8 0.43 15(8) 1.60 136.11527 3.88473 20 45 0 5 0 8 0.44 16(9) 1.60 135.51843 4.48157 20 44 0 6 1 8 0.43 17(1) 1.50 136.13009 3.86991 20 45 0 5 0 8 0.43 18(2) 1.50 136.11527 3.88473 20 45 0 5 0 8 0.44 19(3) 1.50 135.51843 4.48157 20 44 0 6 1 8 0.43 20(4) 1.50 136.13009 3.86991 20 45 0 5 0 8 0.43 21(5) 1.50 136.11527 3.88473 20 45 0 5 0 8 0.44 22(6) 1.50 135.51843 4.48157 20 44 0 6 1 8 0.43 23(7) 1.50 136.13009 3.86991 20 45 0 5 0 8 0.43 24(8) 1.50 136.11527 3.88473 20 45 0 5 0 8 0.44 25(9) 1.50 135.51843 4.48157 20 44 0 6 1 8 0.43 26(1) 1.60 136.13009 3.86991 20 45 0 5 0 8 0.43 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 10 1 low occupancy (<1.9990e) core orbital found on C 11 1 low occupancy (<1.9990e) core orbital found on C 12 1 low occupancy (<1.9990e) core orbital found on C 13 1 low occupancy (<1.9990e) core orbital found on C 14 1 low occupancy (<1.9990e) core orbital found on C 15 1 low occupancy (<1.9990e) core orbital found on C 23 1 low occupancy (<1.9990e) core orbital found on C 24 1 low occupancy (<1.9990e) core orbital found on C 25 1 low occupancy (<1.9990e) core orbital found on C 26 1 low occupancy (<1.9990e) core orbital found on C 27 1 low occupancy (<1.9990e) core orbital found on C 28 -------------------------------------------------------- Core 39.98065 ( 99.952% of 40) Valence Lewis 96.14944 ( 96.149% of 100) ================== ============================ Total Lewis 136.13009 ( 97.236% of 140) ----------------------------------------------------- Valence non-Lewis 3.61395 ( 2.581% of 140) Rydberg non-Lewis 0.25596 ( 0.183% of 140) ================== ============================ Total non-Lewis 3.86991 ( 2.764% of 140) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95806) BD ( 1) C 1 - N 2 ( 37.21%) 0.6100* C 1 s( 23.30%)p 3.29( 76.55%)d 0.01( 0.15%) 0.0006 0.4816 -0.0319 -0.0008 0.6479 0.0341 0.1814 -0.0073 -0.5573 -0.0315 0.0099 -0.0321 -0.0086 0.0163 0.0059 ( 62.79%) 0.7924* N 2 s( 29.66%)p 2.37( 70.31%)d 0.00( 0.03%) -0.0006 0.5445 0.0057 0.0011 -0.5980 0.0066 -0.1945 -0.0104 0.5545 -0.0084 0.0010 -0.0139 -0.0027 0.0026 0.0096 2. (1.97240) BD ( 1) C 1 - C 23 ( 49.87%) 0.7062* C 1 s( 29.06%)p 2.44( 70.89%)d 0.00( 0.05%) 0.0002 0.5390 -0.0082 0.0017 -0.7302 -0.0064 0.3083 -0.0060 -0.2838 0.0097 -0.0115 0.0131 -0.0069 0.0089 -0.0062 ( 50.13%) 0.7080* C 23 s( 29.50%)p 2.39( 70.47%)d 0.00( 0.03%) 0.0000 0.5431 0.0081 -0.0027 0.7491 -0.0227 -0.2653 0.0026 0.2695 0.0012 -0.0082 0.0088 -0.0008 0.0107 -0.0064 3. (1.97573) BD ( 1) C 1 - H 34 ( 63.57%) 0.7973* C 1 s( 23.19%)p 3.31( 76.75%)d 0.00( 0.06%) 0.0001 -0.4815 -0.0092 0.0007 0.0435 -0.0079 0.8709 -0.0180 -0.0798 -0.0189 -0.0013 -0.0004 0.0012 0.0212 0.0131 ( 36.43%) 0.6035* H 34 s(100.00%) -1.0000 -0.0040 4. (1.98486) BD ( 1) C 1 - H 35 ( 62.50%) 0.7905* C 1 s( 24.54%)p 3.07( 75.39%)d 0.00( 0.06%) -0.0003 0.4952 0.0137 -0.0002 0.2055 -0.0031 0.3338 -0.0272 0.7743 -0.0010 0.0047 0.0106 0.0153 -0.0022 0.0163 ( 37.50%) 0.6124* H 35 s(100.00%) 1.0000 0.0046 5. (1.98242) BD ( 1) N 2 - N 3 ( 55.37%) 0.7441* N 2 s( 24.00%)p 3.16( 75.89%)d 0.00( 0.11%) -0.0001 0.4899 -0.0068 -0.0020 0.6994 0.0032 -0.5090 -0.0385 0.0942 -0.0142 -0.0151 0.0121 -0.0095 0.0194 -0.0151 ( 44.63%) 0.6681* N 3 s( 22.53%)p 3.43( 77.30%)d 0.01( 0.17%) 0.0001 0.4738 -0.0287 0.0049 -0.7413 -0.0488 0.4641 -0.0244 -0.0687 -0.0166 -0.0339 0.0039 -0.0037 0.0009 -0.0226 6. (1.98215) BD ( 1) N 2 - C 6 ( 61.66%) 0.7852* N 2 s( 30.83%)p 2.24( 69.12%)d 0.00( 0.05%) -0.0001 0.5552 0.0026 0.0011 0.2033 -0.0126 0.8046 0.0104 -0.0434 -0.0178 0.0124 0.0001 0.0091 -0.0117 -0.0122 ( 38.34%) 0.6192* C 6 s( 28.37%)p 2.52( 71.51%)d 0.00( 0.12%) -0.0001 0.5322 -0.0201 -0.0001 -0.3668 -0.0387 -0.7602 -0.0224 -0.0145 -0.0210 0.0179 0.0001 -0.0000 -0.0234 -0.0192 7. (1.98473) BD ( 1) N 3 - N 4 ( 49.48%) 0.7034* N 3 s( 32.49%)p 2.08( 67.43%)d 0.00( 0.08%) 0.0000 0.5685 -0.0413 -0.0031 0.6618 0.0636 0.4817 -0.0138 0.0005 0.0099 0.0243 0.0008 -0.0008 -0.0056 -0.0138 ( 50.52%) 0.7108* N 4 s( 29.22%)p 2.41( 70.44%)d 0.01( 0.35%) -0.0001 0.5397 -0.0291 0.0002 -0.6206 -0.0044 -0.5561 -0.0662 -0.0751 0.0002 0.0316 0.0119 0.0030 0.0337 -0.0343 8. (1.89430) BD ( 2) N 3 - N 4 ( 51.26%) 0.7160* N 3 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) -0.0001 0.0008 0.0024 -0.0002 -0.0504 0.0058 0.0667 -0.0019 0.9954 0.0008 -0.0026 0.0135 0.0439 -0.0035 -0.0012 ( 48.74%) 0.6981* N 4 s( 0.08%)p99.99( 99.42%)d 5.90( 0.50%) -0.0000 0.0290 0.0003 -0.0002 -0.1024 -0.0022 0.0083 -0.0007 0.9918 0.0056 -0.0014 -0.0690 0.0029 0.0075 -0.0123 9. (1.98502) BD ( 1) N 4 - C 5 ( 58.20%) 0.7629* N 4 s( 40.04%)p 1.49( 59.71%)d 0.01( 0.25%) -0.0000 0.6328 -0.0031 -0.0007 -0.1293 0.0180 0.7605 0.0133 -0.0381 0.0009 -0.0319 0.0038 -0.0054 -0.0252 -0.0285 ( 41.80%) 0.6465* C 5 s( 29.57%)p 2.38( 70.37%)d 0.00( 0.06%) -0.0002 0.5434 -0.0199 0.0008 0.3044 0.0465 -0.7778 -0.0278 0.0553 0.0059 -0.0112 0.0010 -0.0027 -0.0166 -0.0127 10. (1.97904) BD ( 1) C 5 - C 6 ( 50.42%) 0.7101* C 5 s( 36.46%)p 1.74( 63.50%)d 0.00( 0.04%) -0.0000 0.6038 0.0016 -0.0007 -0.7818 -0.0035 0.1069 0.0225 -0.1087 -0.0038 0.0016 0.0046 0.0009 0.0176 -0.0084 ( 49.58%) 0.7041* C 6 s( 38.10%)p 1.62( 61.86%)d 0.00( 0.05%) 0.0000 0.6172 -0.0049 0.0048 0.7837 0.0095 0.0518 0.0265 0.0302 0.0020 -0.0056 0.0031 0.0005 0.0175 -0.0106 11. (1.77922) BD ( 2) C 5 - C 6 ( 50.84%) 0.7130* C 5 s( 0.02%)p99.99( 99.91%)d 4.78( 0.07%) 0.0001 0.0122 0.0019 -0.0008 -0.1243 0.0024 0.0304 -0.0003 0.9912 -0.0141 -0.0006 -0.0252 -0.0091 0.0024 -0.0034 ( 49.16%) 0.7011* C 6 s( 0.05%)p99.99( 99.86%)d 1.54( 0.08%) -0.0002 0.0211 0.0098 0.0014 -0.0567 0.0043 0.0229 0.0037 0.9973 -0.0158 0.0023 0.0258 -0.0119 -0.0020 0.0044 12. (1.97937) BD ( 1) C 5 - C 8 ( 51.53%) 0.7178* C 5 s( 33.92%)p 1.95( 66.06%)d 0.00( 0.02%) -0.0003 0.5823 0.0078 -0.0015 0.5279 -0.0138 0.6160 -0.0242 0.0402 -0.0018 0.0135 0.0014 0.0014 -0.0001 -0.0077 ( 48.47%) 0.6962* C 8 s( 29.46%)p 2.39( 70.48%)d 0.00( 0.06%) 0.0003 0.5427 -0.0086 0.0025 -0.5017 -0.0151 -0.6710 -0.0042 -0.0510 0.0016 0.0202 0.0034 0.0009 -0.0060 -0.0110 13. (1.98391) BD ( 1) C 6 - H 7 ( 62.27%) 0.7891* C 6 s( 33.46%)p 1.99( 66.50%)d 0.00( 0.04%) -0.0003 0.5784 0.0104 -0.0042 -0.4957 0.0104 0.6449 -0.0137 -0.0554 -0.0045 -0.0166 0.0006 -0.0014 -0.0041 -0.0095 ( 37.73%) 0.6142* H 7 s(100.00%) 1.0000 0.0018 14. (1.98882) BD ( 1) C 8 - O 9 ( 32.58%) 0.5708* C 8 s( 21.17%)p 3.71( 78.59%)d 0.01( 0.24%) -0.0000 -0.4590 0.0316 0.0037 -0.7323 -0.0235 0.1412 -0.0255 0.4762 0.0413 0.0119 0.0386 -0.0066 -0.0273 0.0030 ( 67.42%) 0.8211* O 9 s( 29.16%)p 2.43( 70.78%)d 0.00( 0.07%) 0.0001 -0.5400 0.0054 -0.0001 0.6792 0.0095 -0.0790 -0.0120 -0.4898 0.0095 -0.0009 0.0214 0.0068 -0.0087 -0.0085 15. (1.97944) BD ( 1) C 8 - H 21 ( 62.06%) 0.7878* C 8 s( 23.96%)p 3.17( 75.97%)d 0.00( 0.07%) -0.0002 0.4895 0.0046 -0.0008 -0.3850 0.0313 0.7079 -0.0051 -0.3307 0.0060 -0.0174 0.0101 -0.0127 -0.0094 -0.0075 ( 37.94%) 0.6159* H 21 s(100.00%) 1.0000 0.0017 16. (1.98081) BD ( 1) C 8 - H 22 ( 61.55%) 0.7845* C 8 s( 25.45%)p 2.93( 74.48%)d 0.00( 0.07%) -0.0000 0.5042 0.0175 0.0004 0.2435 -0.0083 0.1636 0.0211 0.8113 -0.0096 0.0020 0.0116 0.0072 -0.0012 0.0227 ( 38.45%) 0.6201* H 22 s(100.00%) 1.0000 0.0058 17. (1.98952) BD ( 1) O 9 - C 10 ( 67.31%) 0.8204* O 9 s( 32.86%)p 2.04( 67.07%)d 0.00( 0.07%) -0.0001 0.5733 -0.0029 0.0002 0.5781 0.0067 -0.5214 0.0002 0.2541 -0.0031 -0.0159 0.0099 -0.0171 -0.0032 -0.0024 ( 32.69%) 0.5717* C 10 s( 24.78%)p 3.03( 75.03%)d 0.01( 0.19%) -0.0002 0.4975 -0.0172 -0.0061 -0.6375 -0.0050 0.5490 0.0234 -0.2023 -0.0306 -0.0346 0.0140 -0.0124 0.0059 -0.0182 18. (1.97439) BD ( 1) C 10 - C 11 ( 49.92%) 0.7065* C 10 s( 37.82%)p 1.64( 62.15%)d 0.00( 0.03%) -0.0001 0.6149 0.0082 0.0015 0.0455 -0.0069 -0.2263 0.0089 0.7537 0.0062 -0.0000 0.0034 -0.0099 -0.0015 0.0151 ( 50.08%) 0.7077* C 11 s( 35.88%)p 1.79( 64.08%)d 0.00( 0.04%) -0.0001 0.5990 -0.0041 0.0041 -0.1384 -0.0188 0.3103 0.0181 -0.7243 0.0017 -0.0038 0.0038 -0.0123 -0.0015 0.0156 19. (1.65252) BD ( 2) C 10 - C 11 ( 47.88%) 0.6919* C 10 s( 0.02%)p99.99( 99.93%)d 3.60( 0.06%) 0.0001 0.0124 -0.0001 0.0003 0.6129 -0.0137 0.7680 -0.0039 0.1834 0.0006 0.0009 0.0117 0.0089 0.0173 0.0059 ( 52.12%) 0.7220* C 11 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) -0.0002 -0.0089 0.0031 0.0007 0.6151 -0.0011 0.7619 -0.0012 0.2014 0.0001 0.0064 -0.0112 -0.0160 0.0043 -0.0080 20. (1.96970) BD ( 1) C 10 - C 15 ( 50.37%) 0.7097* C 10 s( 37.18%)p 1.69( 62.79%)d 0.00( 0.03%) -0.0003 0.6098 -0.0003 0.0015 0.4628 -0.0253 -0.2369 0.0206 -0.5967 -0.0201 -0.0053 -0.0146 0.0077 0.0034 0.0052 ( 49.63%) 0.7045* C 15 s( 35.90%)p 1.78( 64.05%)d 0.00( 0.04%) 0.0000 0.5991 -0.0079 0.0034 -0.4986 -0.0213 0.3061 0.0218 0.5451 -0.0099 -0.0091 -0.0149 0.0086 0.0041 0.0066 21. (1.97019) BD ( 1) C 11 - C 12 ( 50.50%) 0.7106* C 11 s( 37.43%)p 1.67( 62.53%)d 0.00( 0.04%) -0.0002 0.6117 -0.0132 -0.0000 0.5791 0.0046 -0.5072 -0.0131 0.1776 0.0316 -0.0168 0.0019 -0.0028 0.0036 -0.0070 ( 49.50%) 0.7036* C 12 s( 35.93%)p 1.78( 64.03%)d 0.00( 0.04%) 0.0000 0.5993 -0.0112 0.0007 -0.5927 -0.0244 0.5141 0.0118 -0.1520 0.0297 -0.0166 0.0073 -0.0076 0.0013 -0.0056 22. (1.97338) BD ( 1) C 11 - H 20 ( 61.48%) 0.7841* C 11 s( 26.65%)p 2.75( 73.31%)d 0.00( 0.04%) -0.0002 0.5160 0.0144 -0.0038 -0.5158 0.0167 0.2549 -0.0118 0.6337 -0.0078 -0.0078 -0.0152 0.0072 0.0045 0.0078 ( 38.52%) 0.6206* H 20 s(100.00%) 1.0000 0.0018 23. (1.97501) BD ( 1) C 12 - C 13 ( 50.09%) 0.7077* C 12 s( 36.14%)p 1.77( 63.82%)d 0.00( 0.04%) -0.0000 0.6011 -0.0090 0.0012 0.5146 0.0285 -0.2680 -0.0255 -0.5477 0.0094 -0.0065 -0.0150 0.0060 0.0047 0.0083 ( 49.91%) 0.7065* C 13 s( 36.07%)p 1.77( 63.89%)d 0.00( 0.04%) -0.0001 0.6005 -0.0096 0.0005 -0.4698 0.0050 0.2415 -0.0135 0.5986 0.0376 -0.0097 -0.0145 0.0077 0.0051 0.0034 24. (1.67432) BD ( 2) C 12 - C 13 ( 49.08%) 0.7005* C 12 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) -0.0000 -0.0056 0.0019 0.0006 0.6108 -0.0046 0.7676 -0.0059 0.1923 -0.0009 0.0053 -0.0126 -0.0168 0.0032 -0.0075 ( 50.92%) 0.7136* C 13 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0032 0.0012 0.0002 0.6167 -0.0055 0.7663 -0.0077 0.1781 -0.0020 -0.0056 -0.0004 0.0062 -0.0214 0.0017 25. (1.97844) BD ( 1) C 12 - H 19 ( 61.80%) 0.7861* C 12 s( 27.92%)p 2.58( 72.03%)d 0.00( 0.04%) -0.0004 0.5282 0.0162 -0.0016 0.0934 -0.0029 -0.2706 0.0071 0.7986 -0.0231 -0.0025 0.0035 -0.0109 -0.0014 0.0173 ( 38.20%) 0.6181* H 19 s(100.00%) 1.0000 0.0017 26. (1.97503) BD ( 1) C 13 - C 14 ( 49.93%) 0.7066* C 13 s( 36.04%)p 1.77( 63.92%)d 0.00( 0.04%) -0.0001 0.6003 -0.0097 0.0006 -0.0763 0.0247 0.2401 -0.0133 -0.7577 -0.0292 -0.0040 0.0058 -0.0117 -0.0013 0.0147 ( 50.07%) 0.7076* C 14 s( 36.12%)p 1.77( 63.84%)d 0.00( 0.04%) -0.0000 0.6009 -0.0095 0.0009 0.1400 0.0294 -0.2735 -0.0258 0.7365 0.0075 -0.0022 0.0020 -0.0088 -0.0008 0.0176 27. (1.97916) BD ( 1) C 13 - H 18 ( 61.66%) 0.7853* C 13 s( 27.87%)p 2.59( 72.08%)d 0.00( 0.04%) -0.0003 0.5277 0.0158 -0.0010 0.6258 -0.0167 -0.5437 0.0145 0.1820 -0.0050 -0.0174 0.0052 -0.0051 0.0027 -0.0079 ( 38.34%) 0.6192* H 18 s(100.00%) 1.0000 0.0017 28. (1.97145) BD ( 1) C 14 - C 15 ( 49.71%) 0.7051* C 14 s( 35.86%)p 1.79( 64.10%)d 0.00( 0.04%) -0.0000 0.5987 -0.0094 0.0011 -0.5781 -0.0043 0.5209 0.0114 -0.1843 -0.0379 -0.0183 0.0018 -0.0023 0.0029 -0.0086 ( 50.29%) 0.7091* C 15 s( 37.38%)p 1.67( 62.59%)d 0.00( 0.04%) -0.0002 0.6112 -0.0125 -0.0001 0.5909 0.0217 -0.5023 -0.0122 0.1516 -0.0281 -0.0157 0.0067 -0.0066 0.0021 -0.0051 29. (1.69223) BD ( 2) C 14 - C 15 ( 48.74%) 0.6981* C 14 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0045 0.0010 0.0005 0.6273 -0.0050 0.7603 -0.0068 0.1668 -0.0022 -0.0054 0.0018 0.0078 -0.0215 0.0023 ( 51.26%) 0.7160* C 15 s( 0.02%)p99.99( 99.93%)d 2.95( 0.05%) 0.0002 -0.0132 0.0010 -0.0003 0.6242 -0.0023 0.7651 -0.0040 0.1559 -0.0001 0.0011 0.0125 0.0110 0.0149 0.0042 30. (1.97823) BD ( 1) C 14 - H 17 ( 61.85%) 0.7865* C 14 s( 28.00%)p 2.57( 71.95%)d 0.00( 0.04%) -0.0004 0.5290 0.0154 -0.0016 0.5011 -0.0142 -0.2726 0.0074 -0.6273 0.0172 -0.0078 -0.0155 0.0078 0.0047 0.0070 ( 38.15%) 0.6176* H 17 s(100.00%) 1.0000 0.0017 31. (1.97457) BD ( 1) C 15 - H 16 ( 62.04%) 0.7877* C 15 s( 26.69%)p 2.74( 73.27%)d 0.00( 0.04%) 0.0003 -0.5164 -0.0165 0.0032 0.1053 -0.0043 -0.2596 0.0089 0.8085 -0.0190 0.0031 -0.0036 0.0107 0.0012 -0.0165 ( 37.96%) 0.6161* H 16 s(100.00%) -1.0000 -0.0024 32. (1.96967) BD ( 1) C 23 - C 24 ( 50.79%) 0.7127* C 23 s( 35.26%)p 1.84( 64.71%)d 0.00( 0.03%) -0.0001 0.5938 -0.0050 0.0013 -0.3217 0.0099 0.6531 0.0122 0.3414 0.0165 -0.0120 -0.0047 0.0103 -0.0067 -0.0052 ( 49.21%) 0.7015* C 24 s( 36.27%)p 1.76( 63.69%)d 0.00( 0.04%) -0.0000 0.6022 -0.0064 0.0030 0.3736 0.0219 -0.6306 -0.0067 -0.3146 0.0105 -0.0110 -0.0048 0.0131 -0.0078 -0.0042 33. (1.67003) BD ( 2) C 23 - C 24 ( 50.73%) 0.7122* C 23 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0001 -0.0024 0.0044 0.0001 0.4509 -0.0058 0.5792 -0.0038 -0.6788 0.0016 -0.0034 0.0114 -0.0083 -0.0146 -0.0023 ( 49.27%) 0.7020* C 24 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0028 0.0030 0.0007 0.4343 -0.0028 0.5927 -0.0004 -0.6779 0.0017 -0.0080 -0.0059 0.0025 0.0097 0.0177 34. (1.96876) BD ( 1) C 23 - C 28 ( 50.88%) 0.7133* C 23 s( 35.22%)p 1.84( 64.74%)d 0.00( 0.04%) -0.0002 0.5934 -0.0051 0.0014 -0.3619 0.0072 -0.4084 -0.0178 -0.5909 -0.0101 0.0065 0.0123 0.0117 0.0009 0.0051 ( 49.12%) 0.7009* C 28 s( 36.15%)p 1.77( 63.81%)d 0.00( 0.04%) -0.0000 0.6012 -0.0071 0.0029 0.4102 0.0217 0.3729 -0.0104 0.5747 0.0054 0.0068 0.0114 0.0140 -0.0012 0.0051 35. (1.97404) BD ( 1) C 24 - C 25 ( 50.33%) 0.7095* C 24 s( 36.43%)p 1.74( 63.53%)d 0.00( 0.04%) -0.0001 0.6035 -0.0126 -0.0004 -0.7149 -0.0151 0.2659 0.0317 -0.2280 0.0174 -0.0076 0.0115 -0.0019 0.0126 -0.0060 ( 49.67%) 0.7048* C 25 s( 36.08%)p 1.77( 63.88%)d 0.00( 0.04%) -0.0000 0.6006 -0.0105 0.0009 0.7235 0.0178 -0.2176 0.0212 0.2575 0.0298 -0.0121 0.0079 -0.0017 0.0115 -0.0085 36. (1.97831) BD ( 1) C 24 - H 33 ( 61.75%) 0.7858* C 24 s( 27.27%)p 2.66( 72.68%)d 0.00( 0.04%) -0.0004 0.5220 0.0154 -0.0022 0.3988 -0.0168 0.4229 -0.0056 0.6232 -0.0140 0.0077 0.0126 0.0138 -0.0004 0.0058 ( 38.25%) 0.6185* H 33 s(100.00%) 1.0000 0.0024 37. (1.97516) BD ( 1) C 25 - C 26 ( 50.06%) 0.7075* C 25 s( 36.07%)p 1.77( 63.89%)d 0.00( 0.04%) -0.0000 0.6005 -0.0094 0.0009 -0.4042 -0.0365 -0.3738 0.0130 -0.5781 -0.0114 0.0067 0.0106 0.0145 -0.0021 0.0054 ( 49.94%) 0.7067* C 26 s( 36.04%)p 1.77( 63.92%)d 0.00( 0.04%) -0.0001 0.6002 -0.0096 0.0008 0.3562 -0.0183 0.4174 0.0318 0.5801 0.0163 0.0072 0.0139 0.0116 0.0021 0.0048 38. (1.66050) BD ( 2) C 25 - C 26 ( 50.19%) 0.7084* C 25 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0002 -0.0003 -0.0001 -0.4223 0.0035 -0.5972 0.0052 0.6815 -0.0057 0.0069 0.0071 -0.0035 -0.0113 -0.0176 ( 49.81%) 0.7058* C 26 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 0.0006 -0.0002 -0.0000 -0.4202 0.0034 -0.5945 0.0049 0.6851 -0.0054 -0.0121 0.0079 -0.0071 -0.0076 0.0155 39. (1.97885) BD ( 1) C 25 - H 32 ( 62.04%) 0.7877* C 25 s( 27.84%)p 2.59( 72.12%)d 0.00( 0.04%) -0.0003 0.5274 0.0161 -0.0015 -0.3640 0.0099 0.6743 -0.0194 0.3652 -0.0107 -0.0124 -0.0058 0.0129 -0.0074 -0.0046 ( 37.96%) 0.6161* H 32 s(100.00%) 1.0000 0.0018 40. (1.97538) BD ( 1) C 26 - C 27 ( 49.99%) 0.7071* C 26 s( 36.11%)p 1.77( 63.85%)d 0.00( 0.04%) -0.0001 0.6008 -0.0096 0.0008 0.3196 -0.0202 -0.6377 -0.0191 -0.3578 -0.0291 -0.0139 -0.0054 0.0107 -0.0057 -0.0061 ( 50.01%) 0.7072* C 27 s( 36.04%)p 1.77( 63.92%)d 0.00( 0.04%) -0.0000 0.6003 -0.0098 0.0008 -0.3684 -0.0366 0.6348 0.0113 0.3145 -0.0130 -0.0103 -0.0048 0.0138 -0.0085 -0.0035 41. (1.97892) BD ( 1) C 26 - H 31 ( 62.04%) 0.7876* C 26 s( 27.84%)p 2.59( 72.12%)d 0.00( 0.04%) 0.0003 -0.5274 -0.0157 0.0013 0.7698 -0.0216 -0.2524 0.0072 0.2536 -0.0070 0.0099 -0.0100 0.0021 -0.0129 0.0077 ( 37.96%) 0.6161* H 31 s(100.00%) -1.0000 -0.0018 42. (1.97389) BD ( 1) C 27 - C 28 ( 49.73%) 0.7052* C 27 s( 36.08%)p 1.77( 63.88%)d 0.00( 0.04%) -0.0000 0.6006 -0.0100 0.0010 0.7222 0.0155 -0.2576 -0.0326 0.2218 -0.0181 -0.0074 0.0121 -0.0016 0.0130 -0.0061 ( 50.27%) 0.7090* C 28 s( 36.38%)p 1.75( 63.58%)d 0.00( 0.04%) -0.0001 0.6030 -0.0127 -0.0003 -0.7137 -0.0161 0.2288 -0.0211 -0.2693 -0.0285 -0.0118 0.0080 -0.0022 0.0108 -0.0080 43. (1.66213) BD ( 2) C 27 - C 28 ( 50.13%) 0.7081* C 27 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0028 0.0002 0.0001 0.4237 -0.0031 0.5892 -0.0040 -0.6876 0.0050 0.0120 -0.0058 0.0060 0.0052 -0.0176 ( 49.87%) 0.7062* C 28 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0001 -0.0068 -0.0001 0.0001 0.4390 -0.0006 0.5822 -0.0014 -0.6840 0.0010 -0.0032 0.0128 -0.0090 -0.0162 -0.0030 44. (1.97874) BD ( 1) C 27 - H 30 ( 62.11%) 0.7881* C 27 s( 27.87%)p 2.59( 72.09%)d 0.00( 0.04%) 0.0003 -0.5276 -0.0160 0.0015 0.4011 -0.0116 0.4263 -0.0123 0.6146 -0.0173 -0.0077 -0.0126 -0.0135 0.0003 -0.0052 ( 37.89%) 0.6155* H 30 s(100.00%) -1.0000 -0.0018 45. (1.97778) BD ( 1) C 28 - H 29 ( 62.13%) 0.7883* C 28 s( 27.45%)p 2.64( 72.51%)d 0.00( 0.04%) 0.0004 -0.5237 -0.0159 0.0021 -0.3577 0.0149 0.6843 -0.0179 0.3581 -0.0041 0.0123 0.0051 -0.0127 0.0082 0.0051 ( 37.87%) 0.6154* H 29 s(100.00%) -1.0000 -0.0024 46. (1.99920) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 -0.0002 -0.0000 -0.0002 0.0000 0.0006 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 47. (1.99927) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0003 -0.0000 0.0002 -0.0000 0.0015 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (1.99965) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0003 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.99935) CR ( 1) N 4 s(100.00%) 1.0000 0.0001 -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 50. (1.99896) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 51. (1.99891) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0003 -0.0000 0.0001 -0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 52. (1.99919) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0004 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 53. (1.99974) CR ( 1) O 9 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 54. (1.99846) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 55. (1.99887) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0001 0.0000 0.0001 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 56. (1.99893) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 57. (1.99891) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0002 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 58. (1.99893) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 59. (1.99889) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0002 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 60. (1.99885) CR ( 1) C 23 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -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 61. (1.99887) CR ( 1) C 24 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 62. (1.99893) CR ( 1) C 25 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 0.0000 0.0002 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 63. (1.99893) CR ( 1) C 26 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0001 -0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 64. (1.99894) CR ( 1) C 27 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 65. (1.99887) CR ( 1) C 28 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 -0.0000 -0.0003 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 66. (1.62072) LP ( 1) N 2 s( 15.43%)p 5.48( 84.50%)d 0.00( 0.07%) 0.0015 0.3928 -0.0086 -0.0002 -0.3322 0.0110 -0.2311 -0.0017 -0.8251 0.0146 -0.0024 -0.0208 -0.0105 -0.0006 -0.0125 67. (1.95745) LP ( 1) N 3 s( 45.21%)p 1.21( 54.74%)d 0.00( 0.05%) -0.0003 0.6718 0.0263 -0.0003 -0.0391 0.0088 -0.7366 0.0314 0.0467 -0.0032 0.0001 -0.0012 0.0023 0.0184 0.0143 68. (1.90501) LP ( 1) N 4 s( 30.59%)p 2.26( 69.19%)d 0.01( 0.21%) -0.0001 0.5529 0.0160 0.0005 0.7618 -0.0362 -0.3255 0.0064 0.0652 -0.0042 0.0263 -0.0066 0.0020 -0.0304 0.0216 69. (1.96140) LP ( 1) O 9 s( 37.03%)p 1.70( 62.91%)d 0.00( 0.06%) -0.0002 0.6085 0.0045 -0.0003 -0.0128 0.0022 0.2959 -0.0025 -0.7358 0.0022 -0.0037 -0.0003 0.0152 0.0072 -0.0166 70. (1.86430) LP ( 2) O 9 s( 0.92%)p99.99( 99.00%)d 0.09( 0.08%) 0.0000 0.0958 -0.0030 -0.0013 0.4510 -0.0029 0.7958 -0.0007 0.3915 -0.0006 -0.0081 0.0107 0.0136 0.0132 0.0171 71. (0.00717) RY*( 1) C 1 s( 0.04%)p99.99( 95.75%)d99.99( 4.21%) 0.0000 -0.0107 0.0142 0.0072 -0.0236 0.0473 -0.0382 -0.8037 -0.0042 -0.5544 -0.0230 0.0297 0.0993 0.1136 0.1339 72. (0.00401) RY*( 2) C 1 s( 5.69%)p15.23( 86.69%)d 1.34( 7.62%) -0.0000 0.0165 0.2377 0.0119 0.0142 -0.8276 -0.0004 0.2089 -0.0186 -0.3713 0.0336 0.0335 -0.0755 -0.1779 0.1912 73. (0.00147) RY*( 3) C 1 s( 36.56%)p 0.68( 24.80%)d 1.06( 38.64%) -0.0000 0.0021 0.6035 -0.0369 0.0139 0.0645 0.0065 -0.2265 -0.0348 0.4372 -0.2883 -0.0769 0.0405 -0.2227 0.4961 74. (0.00061) RY*( 4) C 1 s( 7.34%)p 9.07( 66.62%)d 3.55( 26.04%) 0.0000 -0.0027 0.2702 0.0212 -0.0253 0.5407 0.0077 0.3591 0.0091 -0.4941 0.2623 0.1003 -0.2065 -0.2509 0.2755 75. (0.00055) RY*( 5) C 1 s( 4.90%)p 2.37( 11.58%)d17.06( 83.52%) -0.0000 0.0021 0.2201 0.0222 0.0291 -0.0576 0.0119 -0.2639 -0.0251 0.2032 0.2980 0.6615 -0.2880 -0.2771 -0.3860 76. (0.00035) RY*( 6) C 1 s( 9.86%)p 0.41( 4.00%)d 8.74( 86.14%) 0.0000 -0.0002 0.3140 -0.0024 -0.0158 -0.0692 -0.0017 -0.1074 -0.0004 0.1529 0.7489 -0.4426 -0.0315 0.3192 -0.0440 77. (0.00014) RY*( 7) C 1 s( 32.93%)p 0.17( 5.46%)d 1.87( 61.62%) -0.0000 0.0045 0.5334 0.2114 0.0073 0.0727 0.0083 0.0827 0.0057 -0.2057 -0.4156 -0.1901 -0.1337 0.2381 -0.5768 78. (0.00006) RY*( 8) C 1 s( 4.16%)p 0.62( 2.56%)d22.43( 93.28%) 79. (0.00001) RY*( 9) C 1 s( 93.49%)p 0.01( 0.76%)d 0.06( 5.75%) 80. (0.00002) RY*(10) C 1 s( 4.95%)p 0.44( 2.19%)d18.78( 92.87%) 81. (0.00437) RY*( 1) N 2 s( 0.21%)p99.99( 90.30%)d45.06( 9.49%) 0.0000 0.0081 0.0393 0.0224 0.0161 0.8224 0.0140 0.0471 0.0089 0.4732 0.2269 0.0062 0.0279 0.1545 0.1369 82. (0.00338) RY*( 2) N 2 s( 18.63%)p 2.93( 54.53%)d 1.44( 26.83%) -0.0000 0.0232 0.4309 -0.0118 0.0208 -0.1195 -0.0245 0.6561 0.0049 0.3154 -0.3173 -0.0045 0.1111 -0.3512 0.1789 83. (0.00186) RY*( 3) N 2 s( 41.49%)p 0.81( 33.48%)d 0.60( 25.03%) -0.0000 -0.0043 0.6440 -0.0147 -0.0047 -0.0560 0.0103 -0.5643 -0.0101 0.1141 0.1156 0.1859 -0.3222 -0.2819 0.1380 84. (0.00125) RY*( 4) N 2 s( 0.79%)p37.71( 29.79%)d87.87( 69.42%) 0.0000 -0.0030 0.0881 0.0116 0.0018 -0.1461 0.0043 -0.4085 0.0012 0.3312 -0.1348 -0.3412 0.7437 0.0118 -0.0803 85. (0.00064) RY*( 5) N 2 s( 21.19%)p 0.24( 5.03%)d 3.48( 73.78%) -0.0000 0.0031 0.4587 0.0390 -0.0133 -0.1510 -0.0003 0.1494 -0.0116 -0.0698 0.0832 0.3365 0.1766 0.7609 -0.0868 86. (0.00038) RY*( 6) N 2 s( 10.60%)p 3.69( 39.14%)d 4.74( 50.26%) -0.0000 -0.0063 0.3210 -0.0539 0.0085 0.2287 -0.0277 0.1737 -0.0063 -0.5550 0.4946 -0.2276 0.3229 -0.2768 -0.1590 87. (0.00026) RY*( 7) N 2 s( 1.81%)p 1.68( 3.03%)d52.71( 95.17%) 0.0000 -0.0022 0.1210 -0.0584 0.0223 -0.1641 0.0049 0.0529 0.0004 0.0015 0.1403 -0.7453 -0.2920 0.3193 0.4350 88. (0.00016) RY*( 8) N 2 s( 4.79%)p 7.11( 34.10%)d12.74( 61.10%) 0.0000 -0.0143 0.2163 -0.0311 -0.0072 0.4227 0.0227 -0.1276 -0.0035 -0.3815 -0.7336 -0.1946 -0.0798 0.1157 -0.1234 89. (0.00001) RY*( 9) N 2 s( 99.08%)p 0.00( 0.26%)d 0.01( 0.66%) 90. (0.00002) RY*(10) N 2 s( 1.48%)p 7.13( 10.52%)d59.58( 88.00%) 91. (0.00656) RY*( 1) N 3 s( 2.77%)p29.15( 80.81%)d 5.92( 16.41%) -0.0000 -0.0047 0.1659 -0.0133 -0.0515 0.5485 0.0309 0.7078 -0.0076 -0.0513 0.0723 -0.0034 -0.0100 -0.3985 -0.0014 92. (0.00308) RY*( 2) N 3 s( 0.12%)p99.99( 87.61%)d99.99( 12.28%) 0.0000 0.0133 -0.0210 0.0236 0.0604 -0.7523 0.0142 0.4537 0.0130 -0.3167 -0.0040 -0.2653 -0.0587 -0.2023 -0.0896 93. (0.00256) RY*( 3) N 3 s( 3.25%)p26.89( 87.48%)d 2.85( 9.26%) 0.0000 -0.0054 0.1788 0.0233 0.0096 0.1893 0.0015 -0.1831 0.0063 -0.8974 -0.0789 0.1738 -0.2085 0.1129 -0.0032 94. (0.00108) RY*( 4) N 3 s( 1.73%)p 5.72( 9.91%)d50.95( 88.35%) 0.0000 0.0073 0.1164 0.0611 0.0171 -0.2653 0.0112 0.1547 -0.0173 0.0637 0.1092 0.9173 0.1532 -0.0456 0.0684 95. (0.00053) RY*( 5) N 3 s( 84.29%)p 0.07( 5.68%)d 0.12( 10.03%) 0.0000 0.0232 0.9178 0.0013 0.0055 -0.1153 0.0453 -0.1735 -0.0070 0.1060 0.1917 -0.1829 0.1176 -0.0629 0.1112 96. (0.00028) RY*( 6) N 3 s( 4.12%)p 0.43( 1.76%)d22.82( 94.12%) 0.0000 0.0003 0.1979 0.0454 0.0394 0.0018 0.0101 0.1106 -0.0127 0.0593 -0.9271 0.0283 0.2522 0.0938 -0.0919 97. (0.00004) RY*( 7) N 3 s( 4.92%)p 1.04( 5.13%)d18.30( 89.96%) 98. (0.00004) RY*( 8) N 3 s( 5.09%)p 3.35( 17.05%)d15.29( 77.86%) 99. (0.00001) RY*( 9) N 3 s( 91.38%)p 0.02( 1.50%)d 0.08( 7.12%) 100. (0.00001) RY*(10) N 3 s( 2.09%)p 1.83( 3.82%)d44.98( 94.08%) 101. (0.00649) RY*( 1) N 4 s( 0.55%)p99.99( 82.97%)d29.81( 16.48%) -0.0000 -0.0086 0.0625 -0.0394 0.0014 -0.8849 0.0335 -0.2028 -0.0023 -0.0661 -0.1870 0.0423 -0.0128 0.3527 -0.0589 102. (0.00228) RY*( 2) N 4 s( 2.56%)p34.41( 87.94%)d 3.72( 9.50%) -0.0000 -0.0177 0.1572 -0.0232 0.0544 0.2788 0.0468 -0.8916 0.0062 -0.0392 0.1906 0.0377 0.0038 0.2289 -0.0697 103. (0.00132) RY*( 3) N 4 s( 0.13%)p89.82( 12.07%)d99.99( 87.80%) -0.0000 -0.0007 0.0356 0.0088 -0.0003 -0.0273 0.0028 -0.0293 0.0209 0.3445 -0.0583 0.3567 0.8618 -0.0660 0.0161 104. (0.00077) RY*( 4) N 4 s( 7.33%)p 7.97( 58.42%)d 4.68( 34.25%) 0.0000 -0.0056 0.2671 0.0436 -0.0344 -0.0971 -0.0034 -0.0567 0.0280 -0.7547 0.0399 0.3256 0.1154 -0.4507 0.1360 105. (0.00054) RY*( 5) N 4 s( 2.88%)p10.49( 30.25%)d23.20( 66.87%) 0.0000 -0.0144 0.1411 0.0933 -0.0368 -0.2926 0.0058 -0.2635 -0.0261 0.3813 0.1356 -0.3879 -0.0625 -0.6900 0.1409 106. (0.00014) RY*( 6) N 4 s( 72.96%)p 0.08( 6.04%)d 0.29( 21.00%) 0.0000 0.0204 0.8538 -0.0108 -0.0226 0.1526 -0.0360 0.1203 -0.0093 0.1441 -0.4272 -0.0774 -0.0721 0.1186 0.0467 107. (0.00006) RY*( 7) N 4 s( 14.46%)p 0.63( 9.08%)d 5.29( 76.46%) 108. (0.00005) RY*( 8) N 4 s( 6.95%)p 0.16( 1.09%)d13.24( 91.96%) 109. (0.00002) RY*( 9) N 4 s( 4.50%)p 2.92( 13.11%)d18.32( 82.39%) 110. (0.00001) RY*(10) N 4 s( 87.75%)p 0.00( 0.27%)d 0.14( 11.98%) 111. (0.00912) RY*( 1) C 5 s( 23.20%)p 2.97( 68.87%)d 0.34( 7.93%) 0.0000 0.0212 0.4788 -0.0476 0.0363 -0.4008 -0.0321 0.7237 0.0047 -0.0447 -0.2594 0.0097 -0.0237 0.0964 0.0451 112. (0.00515) RY*( 2) C 5 s( 7.21%)p12.30( 88.73%)d 0.56( 4.06%) 0.0000 -0.0072 0.2559 0.0812 0.0053 0.9026 0.0341 0.2653 -0.0023 0.0308 -0.1498 0.0225 -0.0308 0.1196 0.0489 113. (0.00269) RY*( 3) C 5 s( 9.32%)p 8.78( 81.82%)d 0.95( 8.86%) -0.0000 0.0002 0.3010 0.0516 -0.0086 -0.0795 -0.0051 -0.1892 0.0182 0.8807 0.0487 0.2554 0.0507 0.1099 0.0797 114. (0.00171) RY*( 4) C 5 s( 48.66%)p 0.91( 44.25%)d 0.15( 7.10%) -0.0000 -0.0036 0.6913 0.0930 -0.0118 -0.0583 -0.0175 -0.5388 -0.0078 -0.3850 -0.0226 -0.0462 0.1563 0.2083 0.0218 115. (0.00095) RY*( 5) C 5 s( 1.06%)p 3.18( 3.38%)d90.06( 95.56%) -0.0000 -0.0007 0.1015 0.0173 -0.0045 -0.0155 -0.0007 -0.0740 0.0048 -0.1674 0.0885 0.5556 -0.7755 -0.1483 0.1250 116. (0.00035) RY*( 6) C 5 s( 1.63%)p 1.54( 2.52%)d58.74( 95.85%) -0.0000 0.0008 0.0930 0.0876 -0.0089 0.0458 0.0051 0.0847 0.0164 -0.1247 0.0845 0.5140 0.5373 -0.6299 0.0412 117. (0.00021) RY*( 7) C 5 s( 8.96%)p 0.34( 3.05%)d 9.82( 87.98%) -0.0000 0.0016 0.2988 -0.0179 -0.0150 0.0375 0.0070 -0.0438 -0.0160 0.1634 0.0743 -0.5641 -0.2746 -0.6854 -0.1046 118. (0.00018) RY*( 8) C 5 s( 47.55%)p 0.09( 4.29%)d 1.01( 48.16%) 0.0000 0.0079 0.0081 0.6895 0.0091 -0.0461 -0.0164 0.1980 -0.0009 -0.0348 0.6055 -0.1461 -0.0033 0.1050 0.2874 119. (0.00009) RY*( 9) C 5 s( 43.64%)p 0.06( 2.79%)d 1.23( 53.57%) 120. (0.00002) RY*(10) C 5 s( 8.80%)p 0.05( 0.46%)d10.32( 90.74%) 121. (0.00387) RY*( 1) C 6 s( 5.21%)p14.04( 73.22%)d 4.14( 21.57%) 0.0000 0.0051 0.2283 0.0020 -0.0166 -0.5855 0.0154 0.5896 -0.0001 0.2031 0.4250 -0.0358 -0.0018 0.1692 0.0717 122. (0.00280) RY*( 2) C 6 s( 14.51%)p 4.49( 65.20%)d 1.40( 20.29%) -0.0000 0.0032 0.3807 -0.0110 -0.0160 0.4863 -0.0204 0.3973 -0.0195 -0.5066 0.1627 0.2677 0.3187 0.0226 0.0520 123. (0.00199) RY*( 3) C 6 s( 5.59%)p16.04( 89.70%)d 0.84( 4.70%) -0.0000 -0.0125 0.2317 0.0457 0.0350 -0.5559 0.0309 -0.4975 -0.0051 -0.5816 0.0970 0.0514 0.1842 -0.0277 -0.0169 124. (0.00086) RY*( 4) C 6 s( 63.75%)p 0.42( 26.95%)d 0.15( 9.31%) -0.0000 0.0142 0.7924 0.0966 0.0044 0.1858 -0.0257 -0.3342 -0.0027 0.3502 0.0732 -0.0838 -0.2472 0.0618 0.1256 125. (0.00071) RY*( 5) C 6 s( 0.78%)p29.16( 22.80%)d97.75( 76.42%) -0.0000 -0.0048 0.0584 0.0662 -0.0003 0.0718 0.0012 0.2076 0.0058 -0.4239 -0.0346 -0.7378 -0.4487 -0.0734 -0.1095 126. (0.00028) RY*( 6) C 6 s( 8.42%)p 0.61( 5.17%)d10.26( 86.41%) 0.0000 0.0067 -0.1916 0.2179 -0.0188 0.1465 -0.0089 -0.1669 0.0081 -0.0436 0.1704 -0.2160 0.1597 0.8608 0.1480 127. (0.00015) RY*( 7) C 6 s( 8.20%)p 1.01( 8.32%)d10.17( 83.48%) -0.0000 -0.0066 0.2403 -0.1558 -0.0134 -0.1934 -0.0233 0.2032 -0.0050 -0.0614 -0.7569 0.1656 -0.0939 0.4114 -0.2374 128. (0.00008) RY*( 8) C 6 s( 32.35%)p 0.07( 2.39%)d 2.02( 65.26%) 129. (0.00002) RY*( 9) C 6 s( 60.75%)p 0.06( 3.66%)d 0.59( 35.59%) 130. (0.00002) RY*(10) C 6 s( 0.45%)p 6.33( 2.87%)d99.99( 96.68%) 131. (0.00069) RY*( 1) H 7 s(100.00%) -0.0018 1.0000 132. (0.00450) RY*( 1) C 8 s( 0.66%)p99.99( 89.46%)d15.09( 9.89%) 0.0000 -0.0001 0.0791 -0.0170 -0.0118 -0.8187 0.0299 0.4197 -0.0274 -0.2154 0.2543 -0.0343 -0.0564 0.1552 0.0759 133. (0.00309) RY*( 2) C 8 s( 1.14%)p76.52( 87.56%)d 9.87( 11.30%) 0.0000 0.0291 0.0884 -0.0528 0.0497 -0.3394 0.0068 -0.5014 -0.0154 0.7115 0.2550 0.0052 -0.2079 0.0377 -0.0576 134. (0.00167) RY*( 3) C 8 s( 25.51%)p 0.17( 4.36%)d 2.75( 70.13%) -0.0000 0.0080 0.5040 -0.0321 0.0088 -0.0666 -0.0151 0.0576 -0.0353 0.1852 -0.1986 -0.0576 0.3428 -0.3831 0.6279 135. (0.00089) RY*( 4) C 8 s( 3.19%)p21.17( 67.60%)d 9.15( 29.21%) -0.0000 -0.0006 0.1764 -0.0284 0.0011 0.0852 -0.0142 0.6114 -0.0007 0.5429 -0.3406 0.1025 0.0450 0.2215 -0.3384 136. (0.00082) RY*( 5) C 8 s( 0.51%)p37.73( 19.12%)d99.99( 80.38%) 0.0000 0.0094 -0.0296 0.0640 0.0246 -0.3145 -0.0012 -0.2763 -0.0148 -0.1228 -0.3280 0.6669 0.4115 -0.0941 -0.2707 137. (0.00033) RY*( 6) C 8 s( 43.90%)p 0.22( 9.59%)d 1.06( 46.50%) -0.0000 0.0009 0.6625 -0.0139 0.0210 0.2596 -0.0063 0.0343 -0.0187 -0.1629 0.5485 0.3191 -0.0237 -0.0045 -0.2486 138. (0.00020) RY*( 7) C 8 s( 21.92%)p 0.70( 15.28%)d 2.87( 62.80%) -0.0000 0.0030 0.4676 0.0228 -0.0034 -0.1731 -0.0066 -0.2510 0.0128 -0.2441 -0.4578 -0.4598 -0.2305 -0.0509 -0.3890 139. (0.00006) RY*( 8) C 8 s( 3.92%)p 1.25( 4.91%)d23.28( 91.17%) 140. (0.00001) RY*( 9) C 8 s( 96.32%)p 0.00( 0.35%)d 0.03( 3.33%) 141. (0.00002) RY*(10) C 8 s( 2.89%)p 0.78( 2.27%)d32.80( 94.84%) 142. (0.00334) RY*( 1) O 9 s( 10.57%)p 8.02( 84.75%)d 0.44( 4.67%) 0.0000 0.0073 0.3244 -0.0212 -0.0059 0.2893 0.0009 0.1473 0.0053 0.8614 0.0763 0.0552 -0.0532 -0.0567 0.1784 143. (0.00234) RY*( 2) O 9 s( 6.79%)p13.01( 88.30%)d 0.72( 4.91%) 0.0000 0.0082 0.2567 -0.0438 -0.0025 -0.3708 0.0007 -0.8527 0.0059 0.1358 0.1522 -0.0088 -0.1001 -0.1164 0.0484 144. (0.00073) RY*( 3) O 9 s( 12.30%)p 6.24( 76.73%)d 0.89( 10.98%) -0.0000 0.0010 0.3391 0.0892 -0.0002 0.7593 0.0008 -0.2796 0.0056 -0.3354 0.0774 -0.2701 0.1413 -0.0034 0.1042 145. (0.00027) RY*( 4) O 9 s( 24.22%)p 0.28( 6.87%)d 2.84( 68.91%) -0.0000 -0.0018 0.4549 0.1877 -0.0048 -0.1661 0.0094 0.1644 0.0021 -0.1183 -0.5380 -0.0129 0.0248 -0.6288 -0.0590 146. (0.00024) RY*( 5) O 9 s( 42.92%)p 0.27( 11.79%)d 1.06( 45.29%) -0.0000 -0.0026 0.6435 0.1228 0.0014 -0.1557 0.0014 0.2224 0.0018 -0.2103 0.2285 0.2687 -0.2983 0.4470 -0.1991 147. (0.00008) RY*( 6) O 9 s( 57.13%)p 0.18( 10.56%)d 0.57( 32.32%) 148. (0.00005) RY*( 7) O 9 s( 35.29%)p 0.26( 9.31%)d 1.57( 55.40%) 149. (0.00003) RY*( 8) O 9 s( 4.92%)p 1.44( 7.07%)d17.88( 88.01%) 150. (0.00002) RY*( 9) O 9 s( 1.53%)p 0.84( 1.29%)d63.50( 97.18%) 151. (0.00002) RY*(10) O 9 s( 4.35%)p 0.82( 3.58%)d21.16( 92.07%) 152. (0.00718) RY*( 1) C 10 s( 0.78%)p99.99( 97.77%)d 1.87( 1.45%) -0.0000 -0.0365 -0.0494 0.0632 0.0056 -0.2140 -0.0110 0.4089 0.0265 -0.8740 0.0592 -0.0742 0.0420 -0.0064 0.0606 153. (0.00503) RY*( 2) C 10 s( 0.07%)p99.99( 87.51%)d99.99( 12.42%) -0.0000 -0.0147 -0.0140 0.0173 -0.0255 -0.7871 0.0049 0.3227 0.0028 0.3882 0.1337 -0.2253 0.1813 0.1241 0.0855 154. (0.00229) RY*( 3) C 10 s( 3.11%)p 3.95( 12.27%)d27.25( 84.63%) 0.0000 -0.0017 0.1751 0.0195 -0.0081 0.2003 -0.0113 0.2802 -0.0104 0.0614 0.2052 0.4149 -0.0134 0.7624 0.2248 155. (0.00165) RY*( 4) C 10 s( 51.55%)p 0.28( 14.46%)d 0.66( 33.99%) -0.0000 0.0027 0.7165 -0.0459 -0.0078 0.1567 0.0239 0.3285 -0.0138 0.1064 0.1878 -0.0638 -0.1316 -0.4401 0.2992 156. (0.00115) RY*( 5) C 10 s( 3.00%)p20.02( 60.07%)d12.31( 36.93%) 0.0000 0.0057 0.1500 -0.0864 -0.0147 -0.4392 -0.0005 -0.6080 -0.0127 -0.1945 0.2284 0.3548 -0.2550 -0.0412 0.3528 157. (0.00075) RY*( 6) C 10 s( 0.39%)p 0.78( 0.30%)d99.99( 99.30%) 0.0000 0.0012 0.0619 0.0101 0.0043 0.0035 0.0080 -0.0497 0.0001 -0.0221 0.2610 -0.5029 -0.7231 0.2754 -0.2708 158. (0.00035) RY*( 7) C 10 s( 19.45%)p 0.98( 19.08%)d 3.16( 61.47%) 0.0000 0.0187 0.4303 0.0945 -0.0221 0.0634 0.0103 -0.4020 0.0031 -0.1569 0.1792 -0.4177 0.5698 0.2652 -0.1142 159. (0.00020) RY*( 8) C 10 s( 24.41%)p 0.31( 7.55%)d 2.79( 68.04%) -0.0000 -0.0159 0.4862 0.0867 0.0144 -0.2684 -0.0180 0.0223 0.0073 -0.0487 -0.5152 0.3020 -0.1154 0.0869 -0.5504 160. (0.00010) RY*( 9) C 10 s( 79.36%)p 0.00( 0.38%)d 0.26( 20.26%) 161. (0.00002) RY*(10) C 10 s( 18.09%)p 0.04( 0.70%)d 4.49( 81.20%) 162. (0.00430) RY*( 1) C 11 s( 0.77%)p99.99( 91.11%)d10.53( 8.12%) -0.0000 -0.0094 0.0787 0.0377 -0.0190 -0.5445 0.0077 0.2534 0.0242 0.7412 0.0568 0.2229 -0.1547 -0.0628 -0.0209 163. (0.00287) RY*( 2) C 11 s( 0.04%)p99.99( 98.53%)d40.05( 1.44%) -0.0000 -0.0117 0.0149 -0.0007 -0.0120 0.5951 0.0161 -0.5117 -0.0253 0.6069 0.0608 -0.0177 -0.0249 -0.0238 0.0958 164. (0.00091) RY*( 3) C 11 s( 10.29%)p 8.24( 84.83%)d 0.47( 4.88%) 0.0000 0.0024 0.3153 0.0589 0.0046 0.5430 -0.0067 0.7376 0.0002 0.0962 0.0483 0.0260 -0.0736 0.1801 -0.0894 165. (0.00066) RY*( 4) C 11 s( 0.53%)p 0.94( 0.50%)d99.99( 98.96%) 0.0000 0.0006 0.0707 0.0184 -0.0056 0.0385 -0.0097 0.0581 -0.0018 -0.0057 -0.0277 -0.4918 -0.4242 -0.7060 -0.2619 166. (0.00043) RY*( 5) C 11 s( 87.06%)p 0.11( 9.35%)d 0.04( 3.59%) 0.0000 0.0036 0.9237 0.1319 0.0158 -0.1522 -0.0108 -0.2440 -0.0107 -0.1015 0.0288 -0.0266 0.1152 -0.0357 0.1409 167. (0.00012) RY*( 6) C 11 s( 2.24%)p 1.02( 2.29%)d42.54( 95.46%) -0.0000 0.0052 0.0700 0.1324 -0.0115 0.0235 0.0132 -0.1437 -0.0125 0.0357 -0.2492 0.2197 0.2510 0.0331 -0.8833 168. (0.00006) RY*( 7) C 11 s( 64.89%)p 0.01( 0.49%)d 0.53( 34.62%) 169. (0.00005) RY*( 8) C 11 s( 8.64%)p 0.45( 3.92%)d10.12( 87.44%) 170. (0.00004) RY*( 9) C 11 s( 4.88%)p 1.78( 8.68%)d17.71( 86.44%) 171. (0.00002) RY*(10) C 11 s( 20.68%)p 0.02( 0.45%)d 3.81( 78.87%) 172. (0.00516) RY*( 1) C 12 s( 0.32%)p99.99( 91.90%)d24.17( 7.78%) 0.0000 -0.0098 0.0482 0.0283 0.0060 0.0684 -0.0146 -0.2831 0.0356 0.9125 -0.0727 -0.0821 0.1383 0.0503 -0.2100 173. (0.00348) RY*( 2) C 12 s( 0.65%)p99.99( 98.30%)d 1.62( 1.05%) -0.0000 0.0000 0.0804 0.0034 -0.0357 0.7838 0.0252 -0.5544 0.0125 -0.2435 -0.0297 0.0618 -0.0274 -0.0059 -0.0707 174. (0.00077) RY*( 3) C 12 s( 0.03%)p 3.02( 0.10%)d99.99( 99.87%) -0.0000 -0.0001 0.0173 0.0060 -0.0071 0.0164 -0.0081 0.0246 -0.0025 0.0034 0.2515 -0.0458 -0.3448 0.8980 -0.0895 175. (0.00055) RY*( 4) C 12 s( 0.03%)p99.99( 90.17%)d99.99( 9.80%) -0.0000 -0.0007 0.0173 -0.0013 -0.0017 -0.5740 0.0000 -0.7334 -0.0008 -0.1853 -0.0213 0.1636 0.2025 0.1338 0.1092 176. (0.00041) RY*( 5) C 12 s( 98.62%)p 0.01( 0.77%)d 0.01( 0.61%) 0.0000 0.0036 0.9877 0.1034 -0.0022 -0.0548 0.0052 0.0639 -0.0229 -0.0078 0.0239 0.0087 -0.0299 -0.0323 0.0590 177. (0.00014) RY*( 6) C 12 s( 0.00%)p 1.00( 1.11%)d89.31( 98.89%) 0.0000 0.0012 0.0057 0.0004 0.0210 -0.0943 -0.0148 0.0340 -0.0076 0.0175 -0.2438 0.7190 -0.4067 -0.0991 -0.4872 178. (0.00006) RY*( 7) C 12 s( 56.45%)p 0.01( 0.32%)d 0.77( 43.23%) 179. (0.00002) RY*( 8) C 12 s( 9.85%)p 0.78( 7.67%)d 8.37( 82.48%) 180. (0.00001) RY*( 9) C 12 s( 33.22%)p 0.02( 0.59%)d 1.99( 66.20%) 181. (0.00001) RY*(10) C 12 s( 0.84%)p11.03( 9.24%)d99.99( 89.92%) 182. (0.00498) RY*( 1) C 13 s( 0.64%)p99.99( 90.53%)d13.69( 8.82%) -0.0000 -0.0098 0.0744 0.0286 0.0265 0.6954 -0.0242 -0.6193 0.0082 0.1922 0.1823 -0.1145 0.0527 -0.0176 0.1970 183. (0.00314) RY*( 2) C 13 s( 0.00%)p 1.00( 98.92%)d 0.01( 1.08%) -0.0000 0.0001 0.0016 -0.0012 0.0135 -0.2694 0.0001 -0.0050 -0.0447 0.9563 0.0205 0.0643 -0.0667 -0.0221 0.0361 184. (0.00079) RY*( 3) C 13 s( 0.02%)p99.99( 86.65%)d99.99( 13.34%) 0.0000 0.0005 0.0123 0.0002 0.0004 0.5806 0.0007 0.7080 0.0005 0.1675 -0.0930 0.0529 0.1573 -0.3068 0.0553 185. (0.00063) RY*( 4) C 13 s( 0.00%)p 1.00( 4.98%)d19.10( 95.02%) 0.0000 0.0001 0.0052 -0.0023 0.0060 0.1398 0.0078 0.1700 0.0023 0.0351 0.2011 -0.5395 -0.7235 0.0986 -0.2924 186. (0.00026) RY*( 5) C 13 s( 98.36%)p 0.00( 0.24%)d 0.01( 1.40%) 0.0000 0.0030 0.9898 0.0621 -0.0184 -0.0361 0.0146 0.0196 -0.0051 -0.0128 -0.0666 0.0576 -0.0260 0.0132 -0.0734 187. (0.00013) RY*( 6) C 13 s( 0.03%)p41.84( 1.13%)d99.99( 98.85%) -0.0000 0.0003 0.0142 -0.0083 0.0073 -0.0278 0.0001 0.0043 -0.0262 0.0986 -0.1690 -0.6503 0.6092 0.1992 -0.3553 188. (0.00005) RY*( 7) C 13 s( 44.87%)p 0.00( 0.07%)d 1.23( 55.06%) 189. (0.00002) RY*( 8) C 13 s( 4.13%)p 2.22( 9.20%)d20.96( 86.67%) 190. (0.00000) RY*( 9) C 13 s( 1.00%)p 8.30( 8.30%)d90.69( 90.70%) 191. (0.00001) RY*(10) C 13 s( 50.96%)p 0.00( 0.15%)d 0.96( 48.89%) 192. (0.00500) RY*( 1) C 14 s( 0.32%)p99.99( 91.63%)d25.00( 8.05%) -0.0000 -0.0102 0.0497 0.0255 0.0229 0.5608 -0.0143 -0.2964 -0.0274 -0.7158 0.0112 0.2226 -0.1587 -0.0538 -0.0527 193. (0.00335) RY*( 2) C 14 s( 0.17%)p99.99( 98.78%)d 5.97( 1.04%) -0.0000 -0.0002 0.0417 -0.0018 -0.0226 0.5237 0.0257 -0.5405 -0.0298 0.6475 -0.0400 0.0261 0.0125 0.0079 -0.0889 194. (0.00077) RY*( 3) C 14 s( 0.15%)p 3.18( 0.49%)d99.99( 99.36%) 0.0000 -0.0001 0.0391 0.0034 0.0071 0.0426 0.0094 0.0542 0.0028 0.0008 0.0327 0.4805 0.4180 0.7405 0.1961 195. (0.00049) RY*( 4) C 14 s( 0.83%)p99.99( 87.65%)d13.83( 11.51%) 0.0000 0.0007 0.0909 0.0075 -0.0000 0.5647 0.0000 0.7325 0.0026 0.1451 -0.0944 0.0819 0.1826 -0.2540 0.0409 196. (0.00035) RY*( 5) C 14 s( 97.37%)p 0.01( 1.05%)d 0.02( 1.58%) 0.0000 0.0028 0.9777 0.1332 -0.0122 -0.0901 0.0043 -0.0359 0.0183 -0.0235 -0.0230 -0.1094 0.0285 0.0233 -0.0447 197. (0.00014) RY*( 6) C 14 s( 0.92%)p 1.04( 0.96%)d99.99( 98.11%) -0.0000 -0.0003 0.0723 -0.0633 -0.0146 0.0558 0.0153 -0.0389 -0.0163 0.0655 0.4490 -0.0017 -0.2249 -0.1196 0.8454 198. (0.00006) RY*( 7) C 14 s( 60.67%)p 0.01( 0.53%)d 0.64( 38.80%) 199. (0.00002) RY*( 8) C 14 s( 27.10%)p 0.01( 0.23%)d 2.68( 72.67%) 200. (0.00002) RY*( 9) C 14 s( 11.84%)p 0.66( 7.76%)d 6.79( 80.39%) 201. (0.00000) RY*(10) C 14 s( 0.62%)p17.76( 11.08%)d99.99( 88.29%) 202. (0.00513) RY*( 1) C 15 s( 1.20%)p77.08( 92.26%)d 5.46( 6.54%) 0.0000 -0.0091 0.1003 0.0428 0.0029 -0.2677 0.0053 0.4026 -0.0339 -0.8293 -0.0445 -0.0826 0.1366 0.0362 -0.1913 203. (0.00329) RY*( 2) C 15 s( 0.02%)p99.99( 98.20%)d99.99( 1.79%) 0.0000 -0.0070 0.0103 -0.0021 -0.0296 0.7164 0.0229 -0.5063 0.0043 -0.4593 0.0373 -0.1002 0.0780 0.0045 0.0187 204. (0.00081) RY*( 3) C 15 s( 0.25%)p99.99( 93.96%)d23.04( 5.79%) -0.0000 0.0001 0.0496 -0.0072 -0.0020 -0.6148 -0.0016 -0.7329 0.0026 -0.1567 0.0279 -0.1091 -0.1855 0.0886 -0.0539 205. (0.00064) RY*( 4) C 15 s( 1.08%)p 2.06( 2.23%)d89.45( 96.69%) -0.0000 0.0002 0.0997 0.0295 0.0070 -0.0959 0.0056 -0.1138 0.0032 -0.0048 -0.2456 0.0284 0.2947 -0.9031 0.0581 206. (0.00049) RY*( 5) C 15 s( 97.06%)p 0.01( 1.23%)d 0.02( 1.71%) -0.0000 0.0041 0.9752 0.1397 0.0050 0.0587 -0.0104 0.0187 0.0222 0.0888 0.0313 -0.0077 -0.0631 0.0788 0.0767 207. (0.00012) RY*( 6) C 15 s( 0.33%)p 5.90( 1.93%)d99.99( 97.74%) -0.0000 0.0019 0.0169 0.0546 -0.0200 0.0731 0.0120 -0.0392 0.0084 -0.1087 -0.0471 0.8049 -0.4278 -0.1232 -0.3593 208. (0.00005) RY*( 7) C 15 s( 3.02%)p 1.40( 4.24%)d30.74( 92.75%) 209. (0.00005) RY*( 8) C 15 s( 64.26%)p 0.02( 0.98%)d 0.54( 34.76%) 210. (0.00002) RY*( 9) C 15 s( 20.85%)p 0.02( 0.35%)d 3.78( 78.81%) 211. (0.00003) RY*(10) C 15 s( 11.95%)p 0.40( 4.79%)d 6.96( 83.26%) 212. (0.00146) RY*( 1) H 16 s(100.00%) -0.0024 1.0000 213. (0.00095) RY*( 1) H 17 s(100.00%) -0.0017 1.0000 214. (0.00097) RY*( 1) H 18 s(100.00%) -0.0017 1.0000 215. (0.00097) RY*( 1) H 19 s(100.00%) -0.0017 1.0000 216. (0.00118) RY*( 1) H 20 s(100.00%) -0.0018 1.0000 217. (0.00090) RY*( 1) H 21 s(100.00%) -0.0017 1.0000 218. (0.00207) RY*( 1) H 22 s(100.00%) -0.0058 1.0000 219. (0.00554) RY*( 1) C 23 s( 1.49%)p61.58( 91.75%)d 4.54( 6.76%) -0.0000 0.0025 0.1219 0.0058 0.0264 0.9009 -0.0029 -0.3235 0.0090 -0.0180 0.0824 -0.1350 0.1208 -0.1590 0.0522 220. (0.00459) RY*( 2) C 23 s( 1.02%)p93.78( 95.20%)d 3.73( 3.78%) -0.0000 -0.0017 0.1007 -0.0009 0.0036 0.1997 -0.0178 0.5848 -0.0155 0.7547 0.1334 0.0861 0.0468 -0.0015 0.1021 221. (0.00249) RY*( 3) C 23 s( 7.51%)p11.86( 89.05%)d 0.46( 3.44%) 0.0000 -0.0042 0.2738 0.0103 -0.0085 -0.2946 -0.0015 -0.6860 0.0066 0.5771 -0.0668 0.0159 -0.0044 -0.1663 0.0446 222. (0.00074) RY*( 4) C 23 s( 0.55%)p 0.23( 0.13%)d99.99( 99.32%) 0.0000 -0.0000 0.0740 0.0032 0.0046 -0.0177 0.0088 -0.0257 -0.0076 -0.0114 -0.2790 -0.3020 0.1726 0.4964 0.7403 223. (0.00067) RY*( 5) C 23 s( 87.30%)p 0.09( 8.12%)d 0.05( 4.59%) 0.0000 0.0017 0.9332 0.0464 -0.0128 -0.0569 0.0045 0.1604 -0.0025 -0.2281 0.0696 0.0018 0.0546 0.1163 -0.1566 224. (0.00025) RY*( 6) C 23 s( 0.81%)p 5.41( 4.38%)d99.99( 94.81%) -0.0000 0.0009 0.0898 -0.0055 -0.0043 0.0405 -0.0202 0.2040 -0.0091 0.0081 -0.7777 -0.2855 -0.2167 -0.4606 -0.0509 225. (0.00018) RY*( 7) C 23 s( 3.91%)p 0.80( 3.12%)d23.78( 92.97%) -0.0000 0.0009 -0.1070 0.1663 0.0053 -0.0354 -0.0019 -0.0155 -0.0176 0.1714 0.0352 -0.7140 0.1834 0.3258 -0.5281 226. (0.00009) RY*( 8) C 23 s( 40.26%)p 0.08( 3.24%)d 1.40( 56.50%) 227. (0.00006) RY*( 9) C 23 s( 36.08%)p 0.14( 5.03%)d 1.63( 58.89%) 228. (0.00002) RY*(10) C 23 s( 21.10%)p 0.00( 0.10%)d 3.74( 78.80%) 229. (0.00531) RY*( 1) C 24 s( 0.19%)p99.99( 91.99%)d40.23( 7.82%) -0.0000 -0.0079 0.0399 0.0171 0.0171 0.5146 0.0166 0.4249 0.0252 0.6880 -0.1786 -0.1312 -0.1221 0.0264 -0.1160 230. (0.00275) RY*( 2) C 24 s( 0.03%)p99.99( 97.68%)d71.26( 2.29%) 0.0000 0.0121 -0.0096 -0.0090 -0.0254 0.7184 0.0232 -0.6668 0.0007 -0.1220 0.0041 0.1017 -0.0636 0.0901 -0.0185 231. (0.00073) RY*( 3) C 24 s( 0.25%)p76.88( 19.43%)d99.99( 80.32%) 0.0000 0.0009 0.0503 -0.0000 -0.0054 0.2009 -0.0071 0.2487 0.0066 -0.3032 0.1123 -0.4766 0.3437 0.6448 0.1719 232. (0.00060) RY*( 4) C 24 s( 0.78%)p92.22( 72.23%)d34.46( 26.99%) 0.0000 -0.0005 0.0838 0.0285 -0.0037 -0.3611 -0.0008 -0.5108 0.0004 0.5753 0.2045 -0.2664 0.2016 0.2839 -0.1893 233. (0.00034) RY*( 5) C 24 s( 96.83%)p 0.00( 0.39%)d 0.03( 2.78%) 0.0000 0.0039 0.9743 0.1381 -0.0172 0.0301 -0.0070 0.0032 -0.0136 -0.0499 0.0237 0.0149 0.0417 -0.1436 0.0681 234. (0.00012) RY*( 6) C 24 s( 1.58%)p 1.37( 2.17%)d61.02( 96.26%) -0.0000 -0.0011 0.0965 0.0804 0.0185 -0.0948 -0.0179 0.1027 -0.0036 0.0379 0.2000 0.5372 -0.4847 0.6307 -0.0369 235. (0.00006) RY*( 7) C 24 s( 58.26%)p 0.02( 0.91%)d 0.70( 40.83%) 236. (0.00002) RY*( 8) C 24 s( 1.14%)p 5.01( 5.71%)d81.61( 93.15%) 237. (0.00001) RY*( 9) C 24 s( 40.22%)p 0.04( 1.66%)d 1.45( 58.12%) 238. (0.00001) RY*(10) C 24 s( 0.73%)p10.95( 7.99%)d99.99( 91.28%) 239. (0.00526) RY*( 1) C 25 s( 0.33%)p99.99( 91.72%)d24.13( 7.95%) -0.0000 -0.0107 0.0500 0.0260 -0.0195 -0.3606 0.0310 0.7685 0.0149 0.4416 0.1422 0.1577 -0.1078 0.1416 0.0521 240. (0.00341) RY*( 2) C 25 s( 0.25%)p99.99( 98.62%)d 4.43( 1.13%) -0.0000 -0.0008 0.0500 0.0063 0.0363 -0.8113 0.0059 -0.0671 0.0275 -0.5670 -0.0434 0.0013 -0.0633 0.0582 -0.0446 241. (0.00066) RY*( 3) C 25 s( 0.37%)p43.06( 15.73%)d99.99( 83.90%) 0.0000 0.0002 0.0600 0.0074 0.0049 0.1771 0.0050 0.2347 -0.0080 -0.2660 0.4655 -0.3102 0.2816 0.2973 -0.5987 242. (0.00056) RY*( 4) C 25 s( 0.10%)p99.99( 74.41%)d99.99( 25.49%) 0.0000 0.0001 0.0309 0.0034 -0.0006 0.3676 -0.0025 0.5104 0.0019 -0.5903 -0.2321 -0.0244 -0.0156 0.0823 0.4398 243. (0.00036) RY*( 5) C 25 s( 98.41%)p 0.01( 0.60%)d 0.01( 0.98%) 0.0000 0.0033 0.9862 0.1077 0.0090 0.0266 -0.0191 -0.0507 -0.0099 0.0469 -0.0484 -0.0204 0.0323 -0.0756 0.0180 244. (0.00013) RY*( 6) C 25 s( 0.08%)p15.28( 1.16%)d99.99( 98.76%) 0.0000 0.0008 0.0262 -0.0087 -0.0217 0.0905 -0.0034 0.0042 -0.0161 0.0515 -0.5627 -0.0878 -0.5401 0.4443 -0.4174 245. (0.00005) RY*( 7) C 25 s( 52.70%)p 0.00( 0.21%)d 0.89( 47.09%) 246. (0.00001) RY*( 8) C 25 s( 12.56%)p 0.33( 4.09%)d 6.64( 83.35%) 247. (0.00001) RY*( 9) C 25 s( 5.20%)p 1.70( 8.84%)d16.53( 85.96%) 248. (0.00001) RY*(10) C 25 s( 30.02%)p 0.16( 4.78%)d 2.17( 65.20%) 249. (0.00510) RY*( 1) C 26 s( 0.60%)p99.99( 90.80%)d14.24( 8.59%) -0.0000 -0.0103 0.0713 0.0290 -0.0349 -0.8621 0.0113 0.2883 -0.0115 -0.2832 0.1067 -0.1008 0.1325 -0.1932 0.0976 250. (0.00314) RY*( 2) C 26 s( 0.00%)p 1.00( 98.91%)d 0.01( 1.09%) 0.0000 0.0002 0.0020 0.0004 -0.0010 0.0280 -0.0340 0.7380 -0.0305 0.6645 -0.0726 -0.0635 -0.0036 -0.0225 -0.0325 251. (0.00065) RY*( 3) C 26 s( 0.00%)p 1.00( 5.46%)d17.32( 94.54%) -0.0000 -0.0000 0.0020 0.0015 0.0040 -0.0986 0.0058 -0.1433 -0.0063 0.1557 -0.3532 -0.2182 0.0885 0.3769 0.7894 252. (0.00054) RY*( 4) C 26 s( 0.11%)p99.99( 84.64%)d99.99( 15.25%) 0.0000 0.0000 0.0319 0.0100 0.0022 0.3913 0.0016 0.5481 -0.0022 -0.6268 0.0425 -0.2136 0.1432 0.2789 0.0826 253. (0.00030) RY*( 5) C 26 s( 98.14%)p 0.00( 0.29%)d 0.02( 1.58%) 0.0000 0.0034 0.9852 0.1034 0.0214 0.0224 -0.0069 -0.0311 0.0075 0.0288 -0.0447 0.0359 -0.0789 0.0658 -0.0440 254. (0.00014) RY*( 6) C 26 s( 0.01%)p82.08( 1.13%)d99.99( 98.85%) 0.0000 0.0001 0.0106 -0.0051 -0.0005 0.0044 -0.0204 0.0762 -0.0181 0.0691 0.6652 0.6051 0.0294 0.2427 0.3465 255. (0.00006) RY*( 7) C 26 s( 50.71%)p 0.00( 0.15%)d 0.97( 49.14%) 256. (0.00001) RY*( 8) C 26 s( 35.07%)p 0.13( 4.42%)d 1.73( 60.51%) 257. (0.00001) RY*( 9) C 26 s( 0.63%)p14.59( 9.21%)d99.99( 90.16%) 258. (0.00001) RY*(10) C 26 s( 14.74%)p 0.35( 5.15%)d 5.44( 80.11%) 259. (0.00522) RY*( 1) C 27 s( 0.34%)p99.99( 91.60%)d23.67( 8.06%) -0.0000 -0.0108 0.0512 0.0258 -0.0202 -0.4321 -0.0185 -0.5023 -0.0283 -0.6895 -0.1803 -0.1363 -0.1229 0.0232 -0.1177 260. (0.00340) RY*( 2) C 27 s( 0.23%)p99.99( 98.68%)d 4.63( 1.08%) -0.0000 -0.0004 0.0481 0.0051 0.0350 -0.7750 -0.0292 0.6181 -0.0032 0.0453 -0.0001 0.0452 -0.0584 0.0719 -0.0138 261. (0.00066) RY*( 3) C 27 s( 0.03%)p99.99( 6.67%)d99.99( 93.29%) 0.0000 0.0000 0.0178 0.0025 -0.0039 0.1125 -0.0053 0.1504 0.0068 -0.1771 0.2117 -0.5338 0.3888 0.6723 0.0107 262. (0.00051) RY*( 4) C 27 s( 0.54%)p99.99( 82.44%)d31.26( 17.01%) 0.0000 0.0001 0.0732 0.0094 0.0018 0.3896 0.0026 0.5293 -0.0003 -0.6265 0.1108 0.1483 -0.0795 -0.2172 -0.2870 263. (0.00036) RY*( 5) C 27 s( 98.27%)p 0.01( 0.84%)d 0.01( 0.89%) 0.0000 0.0032 0.9856 0.1066 0.0096 0.0194 0.0129 -0.0544 0.0169 0.0669 0.0395 0.0378 0.0421 -0.0078 0.0638 264. (0.00014) RY*( 6) C 27 s( 0.00%)p 1.00( 1.12%)d88.61( 98.88%) 0.0000 0.0006 0.0034 0.0024 -0.0209 0.0803 0.0174 -0.0630 0.0017 -0.0025 0.0923 0.5084 -0.5141 0.6729 -0.0693 265. (0.00005) RY*( 7) C 27 s( 51.27%)p 0.01( 0.28%)d 0.95( 48.46%) 266. (0.00001) RY*( 8) C 27 s( 9.97%)p 0.44( 4.41%)d 8.58( 85.61%) 267. (0.00001) RY*( 9) C 27 s( 34.10%)p 0.13( 4.44%)d 1.80( 61.45%) 268. (0.00000) RY*(10) C 27 s( 5.24%)p 1.85( 9.68%)d16.22( 85.08%) 269. (0.00549) RY*( 1) C 28 s( 0.04%)p99.99( 92.54%)d99.99( 7.42%) -0.0000 -0.0073 0.0138 0.0110 0.0146 0.5186 -0.0298 -0.7418 -0.0152 -0.3238 0.1236 0.1543 -0.1113 0.1437 0.0457 270. (0.00295) RY*( 2) C 28 s( 0.26%)p99.99( 97.15%)d 9.98( 2.59%) -0.0000 -0.0120 0.0442 0.0225 0.0270 -0.7239 0.0014 -0.2209 0.0183 -0.6306 0.1279 0.0067 0.0608 -0.0457 0.0613 271. (0.00072) RY*( 3) C 28 s( 0.07%)p99.99( 33.99%)d99.99( 65.94%) 0.0000 -0.0003 0.0265 -0.0003 0.0022 0.2584 0.0050 0.3457 -0.0037 -0.3919 0.4032 -0.1676 0.1780 0.1429 -0.6455 272. (0.00054) RY*( 4) C 28 s( 1.63%)p34.66( 56.55%)d25.64( 41.82%) 0.0000 0.0015 0.1221 0.0374 0.0024 -0.3013 0.0067 -0.4364 -0.0078 0.5331 0.2865 -0.2881 0.2292 0.3510 -0.2783 273. (0.00037) RY*( 5) C 28 s( 96.95%)p 0.01( 1.07%)d 0.02( 1.99%) 0.0000 0.0045 0.9739 0.1448 -0.0158 0.0747 0.0155 0.0652 0.0048 -0.0181 -0.0006 0.0120 0.0109 -0.1056 0.0919 274. (0.00011) RY*( 6) C 28 s( 2.39%)p 0.91( 2.18%)d39.87( 95.42%) -0.0000 -0.0003 0.0693 0.1383 0.0196 -0.0985 0.0042 -0.0444 0.0163 -0.0975 -0.5938 -0.2055 -0.5437 0.3264 -0.3965 275. (0.00006) RY*( 7) C 28 s( 57.57%)p 0.02( 1.35%)d 0.71( 41.08%) 276. (0.00001) RY*( 8) C 28 s( 40.60%)p 0.03( 1.34%)d 1.43( 58.06%) 277. (0.00002) RY*( 9) C 28 s( 0.12%)p67.14( 8.24%)d99.99( 91.64%) 278. (0.00002) RY*(10) C 28 s( 0.38%)p15.18( 5.76%)d99.99( 93.87%) 279. (0.00124) RY*( 1) H 29 s(100.00%) -0.0024 1.0000 280. (0.00096) RY*( 1) H 30 s(100.00%) -0.0018 1.0000 281. (0.00094) RY*( 1) H 31 s(100.00%) -0.0018 1.0000 282. (0.00097) RY*( 1) H 32 s(100.00%) -0.0018 1.0000 283. (0.00121) RY*( 1) H 33 s(100.00%) -0.0024 1.0000 284. (0.00190) RY*( 1) H 34 s(100.00%) -0.0040 1.0000 285. (0.00182) RY*( 1) H 35 s(100.00%) -0.0046 1.0000 286. (0.03385) BD*( 1) C 1 - N 2 ( 62.79%) 0.7924* C 1 s( 23.30%)p 3.29( 76.55%)d 0.01( 0.15%) 0.0006 0.4816 -0.0319 -0.0008 0.6479 0.0341 0.1814 -0.0073 -0.5573 -0.0315 0.0099 -0.0321 -0.0086 0.0163 0.0059 ( 37.21%) -0.6100* N 2 s( 29.66%)p 2.37( 70.31%)d 0.00( 0.03%) -0.0006 0.5445 0.0057 0.0011 -0.5980 0.0066 -0.1945 -0.0104 0.5545 -0.0084 0.0010 -0.0139 -0.0027 0.0026 0.0096 287. (0.02944) BD*( 1) C 1 - C 23 ( 50.13%) 0.7080* C 1 s( 29.06%)p 2.44( 70.89%)d 0.00( 0.05%) 0.0002 0.5390 -0.0082 0.0017 -0.7302 -0.0064 0.3083 -0.0060 -0.2838 0.0097 -0.0115 0.0131 -0.0069 0.0089 -0.0062 ( 49.87%) -0.7062* C 23 s( 29.50%)p 2.39( 70.47%)d 0.00( 0.03%) 0.0000 0.5431 0.0081 -0.0027 0.7491 -0.0227 -0.2653 0.0026 0.2695 0.0012 -0.0082 0.0088 -0.0008 0.0107 -0.0064 288. (0.01550) BD*( 1) C 1 - H 34 ( 36.43%) 0.6035* C 1 s( 23.19%)p 3.31( 76.75%)d 0.00( 0.06%) -0.0001 0.4815 0.0092 -0.0007 -0.0435 0.0079 -0.8709 0.0180 0.0798 0.0189 0.0013 0.0004 -0.0012 -0.0212 -0.0131 ( 63.57%) -0.7973* H 34 s(100.00%) 1.0000 0.0040 289. (0.01903) BD*( 1) C 1 - H 35 ( 37.50%) 0.6124* C 1 s( 24.54%)p 3.07( 75.39%)d 0.00( 0.06%) 0.0003 -0.4952 -0.0137 0.0002 -0.2055 0.0031 -0.3338 0.0272 -0.7743 0.0010 -0.0047 -0.0106 -0.0153 0.0022 -0.0163 ( 62.50%) -0.7905* H 35 s(100.00%) -1.0000 -0.0046 290. (0.06933) BD*( 1) N 2 - N 3 ( 44.63%) 0.6681* N 2 s( 24.00%)p 3.16( 75.89%)d 0.00( 0.11%) 0.0001 -0.4899 0.0068 0.0020 -0.6994 -0.0032 0.5090 0.0385 -0.0942 0.0142 0.0151 -0.0121 0.0095 -0.0194 0.0151 ( 55.37%) -0.7441* N 3 s( 22.53%)p 3.43( 77.30%)d 0.01( 0.17%) -0.0001 -0.4738 0.0287 -0.0049 0.7413 0.0488 -0.4641 0.0244 0.0687 0.0166 0.0339 -0.0039 0.0037 -0.0009 0.0226 291. (0.02788) BD*( 1) N 2 - C 6 ( 38.34%) 0.6192* N 2 s( 30.83%)p 2.24( 69.12%)d 0.00( 0.05%) 0.0001 -0.5552 -0.0026 -0.0011 -0.2033 0.0126 -0.8046 -0.0104 0.0434 0.0178 -0.0124 -0.0001 -0.0091 0.0117 0.0122 ( 61.66%) -0.7852* C 6 s( 28.37%)p 2.52( 71.51%)d 0.00( 0.12%) 0.0001 -0.5322 0.0201 0.0001 0.3668 0.0387 0.7602 0.0224 0.0145 0.0210 -0.0179 -0.0001 0.0000 0.0234 0.0192 292. (0.01236) BD*( 1) N 3 - N 4 ( 50.52%) 0.7108* N 3 s( 32.49%)p 2.08( 67.43%)d 0.00( 0.08%) 0.0000 0.5685 -0.0413 -0.0031 0.6618 0.0636 0.4817 -0.0138 0.0005 0.0099 0.0243 0.0008 -0.0008 -0.0056 -0.0138 ( 49.48%) -0.7034* N 4 s( 29.22%)p 2.41( 70.44%)d 0.01( 0.35%) -0.0001 0.5397 -0.0291 0.0002 -0.6206 -0.0044 -0.5561 -0.0662 -0.0751 0.0002 0.0316 0.0119 0.0030 0.0337 -0.0343 293. (0.40340) BD*( 2) N 3 - N 4 ( 48.74%) 0.6981* N 3 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0001 -0.0008 -0.0024 0.0002 0.0504 -0.0058 -0.0667 0.0019 -0.9954 -0.0008 0.0026 -0.0135 -0.0439 0.0035 0.0012 ( 51.26%) -0.7160* N 4 s( 0.08%)p99.99( 99.42%)d 5.90( 0.50%) 0.0000 -0.0290 -0.0003 0.0002 0.1024 0.0022 -0.0083 0.0007 -0.9918 -0.0056 0.0014 0.0690 -0.0029 -0.0075 0.0123 294. (0.03171) BD*( 1) N 4 - C 5 ( 41.80%) 0.6465* N 4 s( 40.04%)p 1.49( 59.71%)d 0.01( 0.25%) 0.0000 -0.6328 0.0031 0.0007 0.1293 -0.0180 -0.7605 -0.0133 0.0381 -0.0009 0.0319 -0.0038 0.0054 0.0252 0.0285 ( 58.20%) -0.7629* C 5 s( 29.57%)p 2.38( 70.37%)d 0.00( 0.06%) 0.0002 -0.5434 0.0199 -0.0008 -0.3044 -0.0465 0.7778 0.0278 -0.0553 -0.0059 0.0112 -0.0010 0.0027 0.0166 0.0127 295. (0.03050) BD*( 1) C 5 - C 6 ( 49.58%) 0.7041* C 5 s( 36.46%)p 1.74( 63.50%)d 0.00( 0.04%) 0.0000 -0.6038 -0.0016 0.0007 0.7818 0.0035 -0.1069 -0.0225 0.1087 0.0038 -0.0016 -0.0046 -0.0009 -0.0176 0.0084 ( 50.42%) -0.7101* C 6 s( 38.10%)p 1.62( 61.86%)d 0.00( 0.05%) -0.0000 -0.6172 0.0049 -0.0048 -0.7837 -0.0095 -0.0518 -0.0265 -0.0302 -0.0020 0.0056 -0.0031 -0.0005 -0.0175 0.0106 296. (0.28544) BD*( 2) C 5 - C 6 ( 49.16%) 0.7011* C 5 s( 0.02%)p99.99( 99.91%)d 4.78( 0.07%) -0.0001 -0.0122 -0.0019 0.0008 0.1243 -0.0024 -0.0304 0.0003 -0.9912 0.0141 0.0006 0.0252 0.0091 -0.0024 0.0034 ( 50.84%) -0.7130* C 6 s( 0.05%)p99.99( 99.86%)d 1.54( 0.08%) 0.0002 -0.0211 -0.0098 -0.0014 0.0567 -0.0043 -0.0229 -0.0037 -0.9973 0.0158 -0.0023 -0.0258 0.0119 0.0020 -0.0044 297. (0.04297) BD*( 1) C 5 - C 8 ( 48.47%) 0.6962* C 5 s( 33.92%)p 1.95( 66.06%)d 0.00( 0.02%) 0.0003 -0.5823 -0.0078 0.0015 -0.5279 0.0138 -0.6160 0.0242 -0.0402 0.0018 -0.0135 -0.0014 -0.0014 0.0001 0.0077 ( 51.53%) -0.7178* C 8 s( 29.46%)p 2.39( 70.48%)d 0.00( 0.06%) -0.0003 -0.5427 0.0086 -0.0025 0.5017 0.0151 0.6710 0.0042 0.0510 -0.0016 -0.0202 -0.0034 -0.0009 0.0060 0.0110 298. (0.01556) BD*( 1) C 6 - H 7 ( 37.73%) 0.6142* C 6 s( 33.46%)p 1.99( 66.50%)d 0.00( 0.04%) 0.0003 -0.5784 -0.0104 0.0042 0.4957 -0.0104 -0.6449 0.0137 0.0554 0.0045 0.0166 -0.0006 0.0014 0.0041 0.0095 ( 62.27%) -0.7891* H 7 s(100.00%) -1.0000 -0.0018 299. (0.02198) BD*( 1) C 8 - O 9 ( 67.42%) 0.8211* C 8 s( 21.17%)p 3.71( 78.59%)d 0.01( 0.24%) -0.0000 -0.4590 0.0316 0.0037 -0.7323 -0.0235 0.1412 -0.0255 0.4762 0.0413 0.0119 0.0386 -0.0066 -0.0273 0.0030 ( 32.58%) -0.5708* O 9 s( 29.16%)p 2.43( 70.78%)d 0.00( 0.07%) 0.0001 -0.5400 0.0054 -0.0001 0.6792 0.0095 -0.0790 -0.0120 -0.4898 0.0095 -0.0009 0.0214 0.0068 -0.0087 -0.0085 300. (0.01243) BD*( 1) C 8 - H 21 ( 37.94%) 0.6159* C 8 s( 23.96%)p 3.17( 75.97%)d 0.00( 0.07%) 0.0002 -0.4895 -0.0046 0.0008 0.3850 -0.0313 -0.7079 0.0051 0.3307 -0.0060 0.0174 -0.0101 0.0127 0.0094 0.0075 ( 62.06%) -0.7878* H 21 s(100.00%) -1.0000 -0.0017 301. (0.02896) BD*( 1) C 8 - H 22 ( 38.45%) 0.6201* C 8 s( 25.45%)p 2.93( 74.48%)d 0.00( 0.07%) 0.0000 -0.5042 -0.0175 -0.0004 -0.2435 0.0083 -0.1636 -0.0211 -0.8113 0.0096 -0.0020 -0.0116 -0.0072 0.0012 -0.0227 ( 61.55%) -0.7845* H 22 s(100.00%) -1.0000 -0.0058 302. (0.03572) BD*( 1) O 9 - C 10 ( 32.69%) 0.5717* O 9 s( 32.86%)p 2.04( 67.07%)d 0.00( 0.07%) 0.0001 -0.5733 0.0029 -0.0002 -0.5781 -0.0067 0.5214 -0.0002 -0.2541 0.0031 0.0159 -0.0099 0.0171 0.0032 0.0024 ( 67.31%) -0.8204* C 10 s( 24.78%)p 3.03( 75.03%)d 0.01( 0.19%) 0.0002 -0.4975 0.0172 0.0061 0.6375 0.0050 -0.5490 -0.0234 0.2023 0.0306 0.0346 -0.0140 0.0124 -0.0059 0.0182 303. (0.03205) BD*( 1) C 10 - C 11 ( 50.08%) 0.7077* C 10 s( 37.82%)p 1.64( 62.15%)d 0.00( 0.03%) -0.0001 0.6149 0.0082 0.0015 0.0455 -0.0069 -0.2263 0.0089 0.7537 0.0062 -0.0000 0.0034 -0.0099 -0.0015 0.0151 ( 49.92%) -0.7065* C 11 s( 35.88%)p 1.79( 64.08%)d 0.00( 0.04%) -0.0001 0.5990 -0.0041 0.0041 -0.1384 -0.0188 0.3103 0.0181 -0.7243 0.0017 -0.0038 0.0038 -0.0123 -0.0015 0.0156 304. (0.38456) BD*( 2) C 10 - C 11 ( 52.12%) 0.7220* C 10 s( 0.02%)p99.99( 99.93%)d 3.60( 0.06%) 0.0001 0.0124 -0.0001 0.0003 0.6129 -0.0137 0.7680 -0.0039 0.1834 0.0006 0.0009 0.0117 0.0089 0.0173 0.0059 ( 47.88%) -0.6919* C 11 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) -0.0002 -0.0089 0.0031 0.0007 0.6151 -0.0011 0.7619 -0.0012 0.2014 0.0001 0.0064 -0.0112 -0.0160 0.0043 -0.0080 305. (0.02589) BD*( 1) C 10 - C 15 ( 49.63%) 0.7045* C 10 s( 37.18%)p 1.69( 62.79%)d 0.00( 0.03%) 0.0003 -0.6098 0.0003 -0.0015 -0.4628 0.0253 0.2369 -0.0206 0.5967 0.0201 0.0053 0.0146 -0.0077 -0.0034 -0.0052 ( 50.37%) -0.7097* C 15 s( 35.90%)p 1.78( 64.05%)d 0.00( 0.04%) -0.0000 -0.5991 0.0079 -0.0034 0.4986 0.0213 -0.3061 -0.0218 -0.5451 0.0099 0.0091 0.0149 -0.0086 -0.0041 -0.0066 306. (0.01863) BD*( 1) C 11 - C 12 ( 49.50%) 0.7036* C 11 s( 37.43%)p 1.67( 62.53%)d 0.00( 0.04%) 0.0002 -0.6117 0.0132 0.0000 -0.5791 -0.0046 0.5072 0.0131 -0.1776 -0.0316 0.0168 -0.0019 0.0028 -0.0036 0.0070 ( 50.50%) -0.7106* C 12 s( 35.93%)p 1.78( 64.03%)d 0.00( 0.04%) -0.0000 -0.5993 0.0112 -0.0007 0.5927 0.0244 -0.5141 -0.0118 0.1520 -0.0297 0.0166 -0.0073 0.0076 -0.0013 0.0056 307. (0.01802) BD*( 1) C 11 - H 20 ( 38.52%) 0.6206* C 11 s( 26.65%)p 2.75( 73.31%)d 0.00( 0.04%) 0.0002 -0.5160 -0.0144 0.0038 0.5158 -0.0167 -0.2549 0.0118 -0.6337 0.0078 0.0078 0.0152 -0.0072 -0.0045 -0.0078 ( 61.48%) -0.7841* H 20 s(100.00%) -1.0000 -0.0018 308. (0.02006) BD*( 1) C 12 - C 13 ( 49.91%) 0.7065* C 12 s( 36.14%)p 1.77( 63.82%)d 0.00( 0.04%) 0.0000 -0.6011 0.0090 -0.0012 -0.5146 -0.0285 0.2680 0.0255 0.5477 -0.0094 0.0065 0.0150 -0.0060 -0.0047 -0.0083 ( 50.09%) -0.7077* C 13 s( 36.07%)p 1.77( 63.89%)d 0.00( 0.04%) 0.0001 -0.6005 0.0096 -0.0005 0.4698 -0.0050 -0.2415 0.0135 -0.5986 -0.0376 0.0097 0.0145 -0.0077 -0.0051 -0.0034 309. (0.34645) BD*( 2) C 12 - C 13 ( 50.92%) 0.7136* C 12 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) -0.0000 -0.0056 0.0019 0.0006 0.6108 -0.0046 0.7676 -0.0059 0.1923 -0.0009 0.0053 -0.0126 -0.0168 0.0032 -0.0075 ( 49.08%) -0.7005* C 13 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0032 0.0012 0.0002 0.6167 -0.0055 0.7663 -0.0077 0.1781 -0.0020 -0.0056 -0.0004 0.0062 -0.0214 0.0017 310. (0.01627) BD*( 1) C 12 - H 19 ( 38.20%) 0.6181* C 12 s( 27.92%)p 2.58( 72.03%)d 0.00( 0.04%) 0.0004 -0.5282 -0.0162 0.0016 -0.0934 0.0029 0.2706 -0.0071 -0.7986 0.0231 0.0025 -0.0035 0.0109 0.0014 -0.0173 ( 61.80%) -0.7861* H 19 s(100.00%) -1.0000 -0.0017 311. (0.02017) BD*( 1) C 13 - C 14 ( 50.07%) 0.7076* C 13 s( 36.04%)p 1.77( 63.92%)d 0.00( 0.04%) -0.0001 0.6003 -0.0097 0.0006 -0.0763 0.0247 0.2401 -0.0133 -0.7577 -0.0292 -0.0040 0.0058 -0.0117 -0.0013 0.0147 ( 49.93%) -0.7066* C 14 s( 36.12%)p 1.77( 63.84%)d 0.00( 0.04%) -0.0000 0.6009 -0.0095 0.0009 0.1400 0.0294 -0.2735 -0.0258 0.7365 0.0075 -0.0022 0.0020 -0.0088 -0.0008 0.0176 312. (0.01715) BD*( 1) C 13 - H 18 ( 38.34%) 0.6192* C 13 s( 27.87%)p 2.59( 72.08%)d 0.00( 0.04%) 0.0003 -0.5277 -0.0158 0.0010 -0.6258 0.0167 0.5437 -0.0145 -0.1820 0.0050 0.0174 -0.0052 0.0051 -0.0027 0.0079 ( 61.66%) -0.7853* H 18 s(100.00%) -1.0000 -0.0017 313. (0.01745) BD*( 1) C 14 - C 15 ( 50.29%) 0.7091* C 14 s( 35.86%)p 1.79( 64.10%)d 0.00( 0.04%) -0.0000 0.5987 -0.0094 0.0011 -0.5781 -0.0043 0.5209 0.0114 -0.1843 -0.0379 -0.0183 0.0018 -0.0023 0.0029 -0.0086 ( 49.71%) -0.7051* C 15 s( 37.38%)p 1.67( 62.59%)d 0.00( 0.04%) -0.0002 0.6112 -0.0125 -0.0001 0.5909 0.0217 -0.5023 -0.0122 0.1516 -0.0281 -0.0157 0.0067 -0.0066 0.0021 -0.0051 314. (0.33902) BD*( 2) C 14 - C 15 ( 51.26%) 0.7160* C 14 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0045 0.0010 0.0005 0.6273 -0.0050 0.7603 -0.0068 0.1668 -0.0022 -0.0054 0.0018 0.0078 -0.0215 0.0023 ( 48.74%) -0.6981* C 15 s( 0.02%)p99.99( 99.93%)d 2.95( 0.05%) 0.0002 -0.0132 0.0010 -0.0003 0.6242 -0.0023 0.7651 -0.0040 0.1559 -0.0001 0.0011 0.0125 0.0110 0.0149 0.0042 315. (0.01625) BD*( 1) C 14 - H 17 ( 38.15%) 0.6176* C 14 s( 28.00%)p 2.57( 71.95%)d 0.00( 0.04%) 0.0004 -0.5290 -0.0154 0.0016 -0.5011 0.0142 0.2726 -0.0074 0.6273 -0.0172 0.0078 0.0155 -0.0078 -0.0047 -0.0070 ( 61.85%) -0.7865* H 17 s(100.00%) -1.0000 -0.0017 316. (0.01676) BD*( 1) C 15 - H 16 ( 37.96%) 0.6161* C 15 s( 26.69%)p 2.74( 73.27%)d 0.00( 0.04%) -0.0003 0.5164 0.0165 -0.0032 -0.1053 0.0043 0.2596 -0.0089 -0.8085 0.0190 -0.0031 0.0036 -0.0107 -0.0012 0.0165 ( 62.04%) -0.7877* H 16 s(100.00%) 1.0000 0.0024 317. (0.02707) BD*( 1) C 23 - C 24 ( 49.21%) 0.7015* C 23 s( 35.26%)p 1.84( 64.71%)d 0.00( 0.03%) 0.0001 -0.5938 0.0050 -0.0013 0.3217 -0.0099 -0.6531 -0.0122 -0.3414 -0.0165 0.0120 0.0047 -0.0103 0.0067 0.0052 ( 50.79%) -0.7127* C 24 s( 36.27%)p 1.76( 63.69%)d 0.00( 0.04%) 0.0000 -0.6022 0.0064 -0.0030 -0.3736 -0.0219 0.6306 0.0067 0.3146 -0.0105 0.0110 0.0048 -0.0131 0.0078 0.0042 318. (0.35376) BD*( 2) C 23 - C 24 ( 49.27%) 0.7020* C 23 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0001 0.0024 -0.0044 -0.0001 -0.4509 0.0058 -0.5792 0.0038 0.6788 -0.0016 0.0034 -0.0114 0.0083 0.0146 0.0023 ( 50.73%) -0.7122* C 24 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0028 -0.0030 -0.0007 -0.4343 0.0028 -0.5927 0.0004 0.6779 -0.0017 0.0080 0.0059 -0.0025 -0.0097 -0.0177 319. (0.02721) BD*( 1) C 23 - C 28 ( 49.12%) 0.7009* C 23 s( 35.22%)p 1.84( 64.74%)d 0.00( 0.04%) 0.0002 -0.5934 0.0051 -0.0014 0.3619 -0.0072 0.4084 0.0178 0.5909 0.0101 -0.0065 -0.0123 -0.0117 -0.0009 -0.0051 ( 50.88%) -0.7133* C 28 s( 36.15%)p 1.77( 63.81%)d 0.00( 0.04%) 0.0000 -0.6012 0.0071 -0.0029 -0.4102 -0.0217 -0.3729 0.0104 -0.5747 -0.0054 -0.0068 -0.0114 -0.0140 0.0012 -0.0051 320. (0.01885) BD*( 1) C 24 - C 25 ( 49.67%) 0.7048* C 24 s( 36.43%)p 1.74( 63.53%)d 0.00( 0.04%) 0.0001 -0.6035 0.0126 0.0004 0.7149 0.0151 -0.2659 -0.0317 0.2280 -0.0174 0.0076 -0.0115 0.0019 -0.0126 0.0060 ( 50.33%) -0.7095* C 25 s( 36.08%)p 1.77( 63.88%)d 0.00( 0.04%) 0.0000 -0.6006 0.0105 -0.0009 -0.7235 -0.0178 0.2176 -0.0212 -0.2575 -0.0298 0.0121 -0.0079 0.0017 -0.0115 0.0085 321. (0.01794) BD*( 1) C 24 - H 33 ( 38.25%) 0.6185* C 24 s( 27.27%)p 2.66( 72.68%)d 0.00( 0.04%) 0.0004 -0.5220 -0.0154 0.0022 -0.3988 0.0168 -0.4229 0.0056 -0.6232 0.0140 -0.0077 -0.0126 -0.0138 0.0004 -0.0058 ( 61.75%) -0.7858* H 33 s(100.00%) -1.0000 -0.0024 322. (0.01985) BD*( 1) C 25 - C 26 ( 49.94%) 0.7067* C 25 s( 36.07%)p 1.77( 63.89%)d 0.00( 0.04%) 0.0000 -0.6005 0.0094 -0.0009 0.4042 0.0365 0.3738 -0.0130 0.5781 0.0114 -0.0067 -0.0106 -0.0145 0.0021 -0.0054 ( 50.06%) -0.7075* C 26 s( 36.04%)p 1.77( 63.92%)d 0.00( 0.04%) 0.0001 -0.6002 0.0096 -0.0008 -0.3562 0.0183 -0.4174 -0.0318 -0.5801 -0.0163 -0.0072 -0.0139 -0.0116 -0.0021 -0.0048 323. (0.32354) BD*( 2) C 25 - C 26 ( 49.81%) 0.7058* C 25 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0002 0.0003 0.0001 0.4223 -0.0035 0.5972 -0.0052 -0.6815 0.0057 -0.0069 -0.0071 0.0035 0.0113 0.0176 ( 50.19%) -0.7084* C 26 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0006 0.0002 0.0000 0.4202 -0.0034 0.5945 -0.0049 -0.6851 0.0054 0.0121 -0.0079 0.0071 0.0076 -0.0155 324. (0.01636) BD*( 1) C 25 - H 32 ( 37.96%) 0.6161* C 25 s( 27.84%)p 2.59( 72.12%)d 0.00( 0.04%) 0.0003 -0.5274 -0.0161 0.0015 0.3640 -0.0099 -0.6743 0.0194 -0.3652 0.0107 0.0124 0.0058 -0.0129 0.0074 0.0046 ( 62.04%) -0.7877* H 32 s(100.00%) -1.0000 -0.0018 325. (0.01991) BD*( 1) C 26 - C 27 ( 50.01%) 0.7072* C 26 s( 36.11%)p 1.77( 63.85%)d 0.00( 0.04%) -0.0001 0.6008 -0.0096 0.0008 0.3196 -0.0202 -0.6377 -0.0191 -0.3578 -0.0291 -0.0139 -0.0054 0.0107 -0.0057 -0.0061 ( 49.99%) -0.7071* C 27 s( 36.04%)p 1.77( 63.92%)d 0.00( 0.04%) -0.0000 0.6003 -0.0098 0.0008 -0.3684 -0.0366 0.6348 0.0113 0.3145 -0.0130 -0.0103 -0.0048 0.0138 -0.0085 -0.0035 326. (0.01672) BD*( 1) C 26 - H 31 ( 37.96%) 0.6161* C 26 s( 27.84%)p 2.59( 72.12%)d 0.00( 0.04%) -0.0003 0.5274 0.0157 -0.0013 -0.7698 0.0216 0.2524 -0.0072 -0.2536 0.0070 -0.0099 0.0100 -0.0021 0.0129 -0.0077 ( 62.04%) -0.7876* H 31 s(100.00%) 1.0000 0.0018 327. (0.01853) BD*( 1) C 27 - C 28 ( 50.27%) 0.7090* C 27 s( 36.08%)p 1.77( 63.88%)d 0.00( 0.04%) -0.0000 0.6006 -0.0100 0.0010 0.7222 0.0155 -0.2576 -0.0326 0.2218 -0.0181 -0.0074 0.0121 -0.0016 0.0130 -0.0061 ( 49.73%) -0.7052* C 28 s( 36.38%)p 1.75( 63.58%)d 0.00( 0.04%) -0.0001 0.6030 -0.0127 -0.0003 -0.7137 -0.0161 0.2288 -0.0211 -0.2693 -0.0285 -0.0118 0.0080 -0.0022 0.0108 -0.0080 328. (0.31579) BD*( 2) C 27 - C 28 ( 49.87%) 0.7062* C 27 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 0.0028 -0.0002 -0.0001 -0.4237 0.0031 -0.5892 0.0040 0.6876 -0.0050 -0.0120 0.0058 -0.0060 -0.0052 0.0176 ( 50.13%) -0.7081* C 28 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) -0.0001 0.0068 0.0001 -0.0001 -0.4390 0.0006 -0.5822 0.0014 0.6840 -0.0010 0.0032 -0.0128 0.0090 0.0162 0.0030 329. (0.01637) BD*( 1) C 27 - H 30 ( 37.89%) 0.6155* C 27 s( 27.87%)p 2.59( 72.09%)d 0.00( 0.04%) -0.0003 0.5276 0.0160 -0.0015 -0.4011 0.0116 -0.4263 0.0123 -0.6146 0.0173 0.0077 0.0126 0.0135 -0.0003 0.0052 ( 62.11%) -0.7881* H 30 s(100.00%) 1.0000 0.0018 330. (0.01727) BD*( 1) C 28 - H 29 ( 37.87%) 0.6154* C 28 s( 27.45%)p 2.64( 72.51%)d 0.00( 0.04%) -0.0004 0.5237 0.0159 -0.0021 0.3577 -0.0149 -0.6843 0.0179 -0.3581 0.0041 -0.0123 -0.0051 0.0127 -0.0082 -0.0051 ( 62.13%) -0.7883* H 29 s(100.00%) 1.0000 0.0024 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 2 129.4 15.7 129.9 14.3 1.2 48.9 199.1 3.1 2. BD ( 1) C 1 - C 23 109.0 159.6 109.0 157.7 1.8 -- -- -- 3. BD ( 1) C 1 - H 34 83.9 265.9 83.4 267.6 1.8 -- -- -- 5. BD ( 1) N 2 - N 3 84.4 328.2 84.9 322.1 6.1 95.4 150.9 2.7 6. BD ( 1) N 2 - C 6 89.8 69.6 94.2 76.8 8.4 92.3 242.6 7.3 7. BD ( 1) N 3 - N 4 86.7 37.6 89.3 32.8 5.4 94.9 224.9 7.4 8. BD ( 2) N 3 - N 4 86.7 37.6 4.5 124.6 86.5 6.0 175.9 88.8 9. BD ( 1) N 4 - C 5 93.4 106.6 92.7 98.2 8.4 86.0 293.5 6.9 10. BD ( 1) C 5 - C 6 95.5 178.5 98.0 170.6 8.2 87.7 5.6 7.8 11. BD ( 2) C 5 - C 6 95.5 178.5 7.3 166.1 88.3 3.4 153.0 87.6 12. BD ( 1) C 5 - C 8 87.3 50.2 87.2 49.0 1.2 93.3 232.6 2.4 13. BD ( 1) C 6 - H 7 93.6 125.3 94.3 127.6 2.4 -- -- -- 15. BD ( 1) C 8 - H 21 110.8 120.4 112.4 116.7 3.8 -- -- -- 16. BD ( 1) C 8 - H 22 19.2 42.0 20.5 38.1 1.8 -- -- -- 17. BD ( 1) O 9 - C 10 73.9 318.5 72.2 318.3 1.7 -- -- -- 18. BD ( 1) C 10 - C 11 22.7 291.3 16.2 280.1 7.4 153.3 115.6 4.4 19. BD ( 2) C 10 - C 11 22.7 291.3 79.3 51.9 91.2 101.6 231.1 90.1 20. BD ( 1) C 10 - C 15 134.6 330.0 141.6 333.7 7.4 49.0 147.8 3.9 21. BD ( 1) C 11 - C 12 77.3 318.8 75.0 318.3 2.4 98.6 139.6 4.2 22. BD ( 1) C 11 - H 20 40.6 154.8 41.6 154.0 1.1 -- -- -- 23. BD ( 1) C 12 - C 13 135.9 332.7 131.1 331.6 4.8 39.1 153.9 5.1 24. BD ( 2) C 12 - C 13 135.9 332.7 101.1 231.5 89.7 100.2 231.1 89.5 26. BD ( 1) C 13 - C 14 159.5 113.0 163.5 102.8 5.1 24.8 299.5 5.0 28. BD ( 1) C 14 - C 15 101.6 138.9 105.7 137.6 4.3 81.2 320.0 3.1 29. BD ( 2) C 14 - C 15 101.6 138.9 99.6 230.4 89.6 99.0 230.8 90.0 32. BD ( 1) C 23 - C 24 65.9 118.6 64.0 115.1 3.7 112.1 301.8 3.6 33. BD ( 2) C 23 - C 24 65.9 118.6 133.0 52.3 90.5 132.7 53.9 90.6 34. BD ( 1) C 23 - C 28 136.7 225.0 137.3 230.2 3.6 44.2 40.0 3.6 35. BD ( 1) C 24 - C 25 107.5 161.3 105.0 157.8 4.3 69.5 345.2 4.7 37. BD ( 1) C 25 - C 26 136.5 226.1 136.0 219.3 4.8 43.3 53.0 4.7 38. BD ( 2) C 25 - C 26 136.5 226.1 133.0 54.7 90.1 46.7 234.7 89.9 40. BD ( 1) C 26 - C 27 114.9 298.4 118.2 294.5 4.8 68.4 122.1 4.7 42. BD ( 1) C 27 - C 28 71.9 341.4 75.6 338.5 4.6 111.4 164.1 4.2 43. BD ( 2) C 27 - C 28 71.9 341.4 46.6 234.3 89.4 46.8 233.0 89.6 66. LP ( 1) N 2 -- -- 153.9 215.9 -- -- -- -- 67. LP ( 1) N 3 -- -- 86.5 267.5 -- -- -- -- 68. LP ( 1) N 4 -- -- 85.6 336.3 -- -- -- -- 69. LP ( 1) O 9 -- -- 158.2 92.1 -- -- -- -- 70. LP ( 2) O 9 -- -- 66.8 60.6 -- -- -- -- 293. BD*( 2) N 3 - N 4 86.7 37.6 4.5 124.6 86.5 6.0 175.9 88.8 296. BD*( 2) C 5 - C 6 95.5 178.5 7.3 166.1 88.3 3.4 153.0 87.6 304. BD*( 2) C 10 - C 11 22.7 291.3 79.3 51.9 91.2 101.6 231.1 90.1 309. BD*( 2) C 12 - C 13 135.9 332.7 101.1 231.5 89.7 100.2 231.1 89.5 314. BD*( 2) C 14 - C 15 101.6 138.9 99.6 230.4 89.6 99.0 230.8 90.0 318. BD*( 2) C 23 - C 24 65.9 118.6 133.0 52.3 90.5 132.7 53.9 90.6 323. BD*( 2) C 25 - C 26 136.5 226.1 133.0 54.7 90.1 46.7 234.7 89.9 328. BD*( 2) C 27 - C 28 71.9 341.4 46.6 234.3 89.4 46.8 233.0 89.6 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - N 2 / 93. RY*( 3) N 3 0.96 1.70 0.037 1. BD ( 1) C 1 - N 2 /121. RY*( 1) C 6 0.81 2.13 0.038 1. BD ( 1) C 1 - N 2 /123. RY*( 3) C 6 0.60 1.47 0.027 1. BD ( 1) C 1 - N 2 /221. RY*( 3) C 23 0.91 1.58 0.034 1. BD ( 1) C 1 - N 2 /287. BD*( 1) C 1 - C 23 0.51 1.17 0.022 1. BD ( 1) C 1 - N 2 /291. BD*( 1) N 2 - C 6 1.30 1.21 0.036 1. BD ( 1) C 1 - N 2 /292. BD*( 1) N 3 - N 4 0.99 1.33 0.033 1. BD ( 1) C 1 - N 2 /293. BD*( 2) N 3 - N 4 1.04 0.75 0.028 1. BD ( 1) C 1 - N 2 /295. BD*( 1) C 5 - C 6 0.84 1.41 0.031 1. BD ( 1) C 1 - N 2 /296. BD*( 2) C 5 - C 6 1.48 0.80 0.033 1. BD ( 1) C 1 - N 2 /317. BD*( 1) C 23 - C 24 0.64 1.42 0.027 1. BD ( 1) C 1 - N 2 /318. BD*( 2) C 23 - C 24 1.05 0.81 0.028 2. BD ( 1) C 1 - C 23 / 81. RY*( 1) N 2 0.85 1.75 0.035 2. BD ( 1) C 1 - C 23 /229. RY*( 1) C 24 1.61 1.95 0.050 2. BD ( 1) C 1 - C 23 /269. RY*( 1) C 28 1.64 1.94 0.051 2. BD ( 1) C 1 - C 23 /288. BD*( 1) C 1 - H 34 0.63 1.04 0.023 2. BD ( 1) C 1 - C 23 /290. BD*( 1) N 2 - N 3 3.22 0.97 0.050 2. BD ( 1) C 1 - C 23 /317. BD*( 1) C 23 - C 24 2.70 1.28 0.053 2. BD ( 1) C 1 - C 23 /319. BD*( 1) C 23 - C 28 2.74 1.29 0.053 2. BD ( 1) C 1 - C 23 /320. BD*( 1) C 24 - C 25 2.74 1.29 0.053 2. BD ( 1) C 1 - C 23 /327. BD*( 1) C 27 - C 28 2.65 1.29 0.052 3. BD ( 1) C 1 - H 34 / 82. RY*( 2) N 2 0.54 1.77 0.028 3. BD ( 1) C 1 - H 34 /287. BD*( 1) C 1 - C 23 0.67 0.91 0.022 3. BD ( 1) C 1 - H 34 /291. BD*( 1) N 2 - C 6 3.99 0.96 0.055 3. BD ( 1) C 1 - H 34 /317. BD*( 1) C 23 - C 24 2.78 1.16 0.051 3. BD ( 1) C 1 - H 34 /318. BD*( 2) C 23 - C 24 2.13 0.56 0.034 4. BD ( 1) C 1 - H 35 / 81. RY*( 1) N 2 0.54 1.64 0.027 4. BD ( 1) C 1 - H 35 /220. RY*( 2) C 23 0.66 1.55 0.029 4. BD ( 1) C 1 - H 35 /319. BD*( 1) C 23 - C 28 3.36 1.18 0.056 5. BD ( 1) N 2 - N 3 / 72. RY*( 2) C 1 1.21 1.58 0.039 5. BD ( 1) N 2 - N 3 /102. RY*( 2) N 4 1.79 1.86 0.052 5. BD ( 1) N 2 - N 3 /121. RY*( 1) C 6 0.66 2.17 0.034 5. BD ( 1) N 2 - N 3 /123. RY*( 3) C 6 0.67 1.52 0.029 5. BD ( 1) N 2 - N 3 /286. BD*( 1) C 1 - N 2 0.97 1.15 0.030 5. BD ( 1) N 2 - N 3 /287. BD*( 1) C 1 - C 23 1.42 1.21 0.037 5. BD ( 1) N 2 - N 3 /291. BD*( 1) N 2 - C 6 1.00 1.26 0.032 5. BD ( 1) N 2 - N 3 /297. BD*( 1) C 5 - C 8 0.78 1.23 0.028 5. BD ( 1) N 2 - N 3 /298. BD*( 1) C 6 - H 7 4.20 1.23 0.064 6. BD ( 1) N 2 - C 6 / 71. RY*( 1) C 1 3.02 1.83 0.067 6. BD ( 1) N 2 - C 6 / 91. RY*( 1) N 3 0.97 1.88 0.038 6. BD ( 1) N 2 - C 6 /111. RY*( 1) C 5 1.20 1.72 0.041 6. BD ( 1) N 2 - C 6 /114. RY*( 4) C 5 0.54 1.87 0.029 6. BD ( 1) N 2 - C 6 /286. BD*( 1) C 1 - N 2 1.87 1.15 0.042 6. BD ( 1) N 2 - C 6 /288. BD*( 1) C 1 - H 34 1.25 1.21 0.035 6. BD ( 1) N 2 - C 6 /294. BD*( 1) N 4 - C 5 0.71 1.46 0.029 6. BD ( 1) N 2 - C 6 /295. BD*( 1) C 5 - C 6 1.46 1.45 0.041 6. BD ( 1) N 2 - C 6 /297. BD*( 1) C 5 - C 8 5.23 1.22 0.072 6. BD ( 1) N 2 - C 6 /298. BD*( 1) C 6 - H 7 0.53 1.23 0.023 7. BD ( 1) N 3 - N 4 / 83. RY*( 3) N 2 0.81 2.46 0.040 7. BD ( 1) N 3 - N 4 /112. RY*( 2) C 5 3.37 2.02 0.074 7. BD ( 1) N 3 - N 4 /286. BD*( 1) C 1 - N 2 1.84 1.29 0.044 7. BD ( 1) N 3 - N 4 /294. BD*( 1) N 4 - C 5 1.21 1.60 0.039 7. BD ( 1) N 3 - N 4 /297. BD*( 1) C 5 - C 8 5.98 1.36 0.081 8. BD ( 2) N 3 - N 4 /113. RY*( 3) C 5 0.79 1.20 0.028 8. BD ( 2) N 3 - N 4 /115. RY*( 5) C 5 0.70 2.47 0.038 8. BD ( 2) N 3 - N 4 /286. BD*( 1) C 1 - N 2 1.74 0.70 0.032 8. BD ( 2) N 3 - N 4 /296. BD*( 2) C 5 - C 6 20.75 0.40 0.085 9. BD ( 1) N 4 - C 5 / 92. RY*( 2) N 3 2.39 1.91 0.060 9. BD ( 1) N 4 - C 5 /132. RY*( 1) C 8 0.65 1.93 0.032 9. BD ( 1) N 4 - C 5 /291. BD*( 1) N 2 - C 6 0.57 1.35 0.025 9. BD ( 1) N 4 - C 5 /295. BD*( 1) C 5 - C 6 2.60 1.55 0.057 9. BD ( 1) N 4 - C 5 /297. BD*( 1) C 5 - C 8 2.05 1.32 0.047 9. BD ( 1) N 4 - C 5 /298. BD*( 1) C 6 - H 7 3.40 1.32 0.060 10. BD ( 1) C 5 - C 6 / 81. RY*( 1) N 2 0.68 1.87 0.032 10. BD ( 1) C 5 - C 6 / 82. RY*( 2) N 2 0.69 2.01 0.033 10. BD ( 1) C 5 - C 6 /101. RY*( 1) N 4 0.87 1.83 0.036 10. BD ( 1) C 5 - C 6 /132. RY*( 1) C 8 0.86 1.77 0.035 10. BD ( 1) C 5 - C 6 /286. BD*( 1) C 1 - N 2 2.90 1.09 0.050 10. BD ( 1) C 5 - C 6 /290. BD*( 1) N 2 - N 3 0.56 1.09 0.022 10. BD ( 1) C 5 - C 6 /291. BD*( 1) N 2 - C 6 0.80 1.20 0.028 10. BD ( 1) C 5 - C 6 /294. BD*( 1) N 4 - C 5 2.18 1.40 0.049 10. BD ( 1) C 5 - C 6 /297. BD*( 1) C 5 - C 8 3.38 1.17 0.056 10. BD ( 1) C 5 - C 6 /298. BD*( 1) C 6 - H 7 1.84 1.17 0.041 10. BD ( 1) C 5 - C 6 /299. BD*( 1) C 8 - O 9 0.63 1.05 0.023 11. BD ( 2) C 5 - C 6 /103. RY*( 3) N 4 0.81 1.96 0.038 11. BD ( 2) C 5 - C 6 /104. RY*( 4) N 4 0.65 1.53 0.030 11. BD ( 2) C 5 - C 6 /286. BD*( 1) C 1 - N 2 2.02 0.63 0.033 11. BD ( 2) C 5 - C 6 /293. BD*( 2) N 3 - N 4 32.30 0.27 0.087 11. BD ( 2) C 5 - C 6 /296. BD*( 2) C 5 - C 6 0.77 0.32 0.014 11. BD ( 2) C 5 - C 6 /299. BD*( 1) C 8 - O 9 3.28 0.58 0.041 11. BD ( 2) C 5 - C 6 /301. BD*( 1) C 8 - H 22 2.68 0.69 0.040 12. BD ( 1) C 5 - C 8 /101. RY*( 1) N 4 0.79 1.73 0.033 12. BD ( 1) C 5 - C 8 /121. RY*( 1) C 6 1.09 2.01 0.042 12. BD ( 1) C 5 - C 8 /143. RY*( 2) O 9 0.60 1.79 0.029 12. BD ( 1) C 5 - C 8 /291. BD*( 1) N 2 - C 6 1.58 1.10 0.037 12. BD ( 1) C 5 - C 8 /292. BD*( 1) N 3 - N 4 3.31 1.22 0.057 12. BD ( 1) C 5 - C 8 /294. BD*( 1) N 4 - C 5 2.27 1.30 0.049 12. BD ( 1) C 5 - C 8 /295. BD*( 1) C 5 - C 6 3.07 1.30 0.056 13. BD ( 1) C 6 - H 7 / 81. RY*( 1) N 2 0.77 1.68 0.032 13. BD ( 1) C 6 - H 7 /112. RY*( 2) C 5 1.27 1.63 0.041 13. BD ( 1) C 6 - H 7 /290. BD*( 1) N 2 - N 3 2.11 0.89 0.039 13. BD ( 1) C 6 - H 7 /294. BD*( 1) N 4 - C 5 2.69 1.21 0.051 13. BD ( 1) C 6 - H 7 /295. BD*( 1) C 5 - C 6 1.72 1.20 0.041 14. BD ( 1) C 8 - O 9 /152. RY*( 1) C 10 1.97 1.80 0.053 14. BD ( 1) C 8 - O 9 /153. RY*( 2) C 10 0.52 2.04 0.029 14. BD ( 1) C 8 - O 9 /295. BD*( 1) C 5 - C 6 1.32 1.46 0.039 14. BD ( 1) C 8 - O 9 /296. BD*( 2) C 5 - C 6 0.70 0.86 0.023 14. BD ( 1) C 8 - O 9 /305. BD*( 1) C 10 - C 15 2.37 1.48 0.053 15. BD ( 1) C 8 - H 21 /143. RY*( 2) O 9 0.55 1.65 0.027 15. BD ( 1) C 8 - H 21 /294. BD*( 1) N 4 - C 5 5.35 1.16 0.071 15. BD ( 1) C 8 - H 21 /296. BD*( 2) C 5 - C 6 0.54 0.55 0.016 15. BD ( 1) C 8 - H 21 /302. BD*( 1) O 9 - C 10 3.46 0.89 0.050 16. BD ( 1) C 8 - H 22 /113. RY*( 3) C 5 1.15 1.37 0.035 16. BD ( 1) C 8 - H 22 /142. RY*( 1) O 9 0.60 1.67 0.028 16. BD ( 1) C 8 - H 22 /295. BD*( 1) C 5 - C 6 1.29 1.16 0.035 16. BD ( 1) C 8 - H 22 /296. BD*( 2) C 5 - C 6 3.63 0.56 0.043 17. BD ( 1) O 9 - C 10 /133. RY*( 2) C 8 1.39 1.71 0.044 17. BD ( 1) O 9 - C 10 /202. RY*( 1) C 15 0.71 2.19 0.035 17. BD ( 1) O 9 - C 10 /300. BD*( 1) C 8 - H 21 0.72 1.28 0.027 17. BD ( 1) O 9 - C 10 /303. BD*( 1) C 10 - C 11 1.09 1.52 0.037 17. BD ( 1) O 9 - C 10 /305. BD*( 1) C 10 - C 15 0.87 1.53 0.033 17. BD ( 1) O 9 - C 10 /306. BD*( 1) C 11 - C 12 1.32 1.55 0.040 17. BD ( 1) O 9 - C 10 /313. BD*( 1) C 14 - C 15 1.58 1.55 0.044 18. BD ( 1) C 10 - C 11 /172. RY*( 1) C 12 0.82 2.03 0.037 18. BD ( 1) C 10 - C 11 /173. RY*( 2) C 12 1.74 1.44 0.045 18. BD ( 1) C 10 - C 11 /202. RY*( 1) C 15 0.94 2.03 0.039 18. BD ( 1) C 10 - C 11 /203. RY*( 2) C 15 0.92 1.53 0.034 18. BD ( 1) C 10 - C 11 /305. BD*( 1) C 10 - C 15 5.28 1.37 0.076 18. BD ( 1) C 10 - C 11 /306. BD*( 1) C 11 - C 12 4.49 1.40 0.071 18. BD ( 1) C 10 - C 11 /307. BD*( 1) C 11 - H 20 1.63 1.17 0.039 18. BD ( 1) C 10 - C 11 /310. BD*( 1) C 12 - H 19 2.37 1.17 0.047 18. BD ( 1) C 10 - C 11 /316. BD*( 1) C 15 - H 16 3.05 1.17 0.054 19. BD ( 2) C 10 - C 11 /143. RY*( 2) O 9 0.56 1.38 0.027 19. BD ( 2) C 10 - C 11 /175. RY*( 4) C 12 1.83 0.97 0.041 19. BD ( 2) C 10 - C 11 /204. RY*( 3) C 15 2.13 0.94 0.044 19. BD ( 2) C 10 - C 11 /309. BD*( 2) C 12 - C 13 23.17 0.32 0.077 19. BD ( 2) C 10 - C 11 /314. BD*( 2) C 14 - C 15 21.07 0.32 0.073 20. BD ( 1) C 10 - C 15 /142. RY*( 1) O 9 0.73 1.86 0.033 20. BD ( 1) C 10 - C 15 /163. RY*( 2) C 11 1.04 1.59 0.036 20. BD ( 1) C 10 - C 15 /192. RY*( 1) C 14 0.83 2.03 0.037 20. BD ( 1) C 10 - C 15 /193. RY*( 2) C 14 1.74 1.43 0.045 20. BD ( 1) C 10 - C 15 /299. BD*( 1) C 8 - O 9 2.64 1.01 0.046 20. BD ( 1) C 10 - C 15 /302. BD*( 1) O 9 - C 10 0.79 1.08 0.026 20. BD ( 1) C 10 - C 15 /303. BD*( 1) C 10 - C 11 5.19 1.36 0.075 20. BD ( 1) C 10 - C 15 /307. BD*( 1) C 11 - H 20 3.44 1.16 0.057 20. BD ( 1) C 10 - C 15 /313. BD*( 1) C 14 - C 15 4.06 1.39 0.067 20. BD ( 1) C 10 - C 15 /315. BD*( 1) C 14 - H 17 2.45 1.17 0.048 20. BD ( 1) C 10 - C 15 /316. BD*( 1) C 15 - H 16 1.45 1.17 0.037 21. BD ( 1) C 11 - C 12 /152. RY*( 1) C 10 0.60 1.68 0.029 21. BD ( 1) C 11 - C 12 /153. RY*( 2) C 10 1.85 1.92 0.054 21. BD ( 1) C 11 - C 12 /182. RY*( 1) C 13 0.71 2.04 0.034 21. BD ( 1) C 11 - C 12 /183. RY*( 2) C 13 1.62 1.42 0.043 21. BD ( 1) C 11 - C 12 /302. BD*( 1) O 9 - C 10 5.30 1.08 0.068 21. BD ( 1) C 11 - C 12 /303. BD*( 1) C 10 - C 11 4.74 1.36 0.072 21. BD ( 1) C 11 - C 12 /307. BD*( 1) C 11 - H 20 1.70 1.16 0.040 21. BD ( 1) C 11 - C 12 /308. BD*( 1) C 12 - C 13 4.09 1.39 0.067 21. BD ( 1) C 11 - C 12 /310. BD*( 1) C 12 - H 19 1.37 1.16 0.036 21. BD ( 1) C 11 - C 12 /312. BD*( 1) C 13 - H 18 3.09 1.17 0.054 22. BD ( 1) C 11 - H 20 /152. RY*( 1) C 10 0.75 1.47 0.030 22. BD ( 1) C 11 - H 20 /153. RY*( 2) C 10 0.58 1.71 0.028 22. BD ( 1) C 11 - H 20 /172. RY*( 1) C 12 1.36 1.81 0.045 22. BD ( 1) C 11 - H 20 /302. BD*( 1) O 9 - C 10 0.78 0.87 0.023 22. BD ( 1) C 11 - H 20 /303. BD*( 1) C 10 - C 11 1.03 1.15 0.031 22. BD ( 1) C 11 - H 20 /305. BD*( 1) C 10 - C 15 4.16 1.15 0.062 22. BD ( 1) C 11 - H 20 /306. BD*( 1) C 11 - C 12 1.15 1.18 0.033 22. BD ( 1) C 11 - H 20 /308. BD*( 1) C 12 - C 13 4.58 1.18 0.066 23. BD ( 1) C 12 - C 13 /162. RY*( 1) C 11 1.11 2.06 0.043 23. BD ( 1) C 12 - C 13 /163. RY*( 2) C 11 1.35 1.58 0.041 23. BD ( 1) C 12 - C 13 /192. RY*( 1) C 14 0.72 2.03 0.034 23. BD ( 1) C 12 - C 13 /193. RY*( 2) C 14 1.70 1.42 0.044 23. BD ( 1) C 12 - C 13 /306. BD*( 1) C 11 - C 12 4.02 1.39 0.067 23. BD ( 1) C 12 - C 13 /307. BD*( 1) C 11 - H 20 2.78 1.16 0.051 23. BD ( 1) C 12 - C 13 /310. BD*( 1) C 12 - H 19 1.48 1.16 0.037 23. BD ( 1) C 12 - C 13 /311. BD*( 1) C 13 - C 14 4.08 1.39 0.067 23. BD ( 1) C 12 - C 13 /312. BD*( 1) C 13 - H 18 1.54 1.16 0.038 23. BD ( 1) C 12 - C 13 /315. BD*( 1) C 14 - H 17 3.12 1.16 0.054 24. BD ( 2) C 12 - C 13 /164. RY*( 3) C 11 1.59 1.01 0.039 24. BD ( 2) C 12 - C 13 /194. RY*( 3) C 14 0.52 2.24 0.033 24. BD ( 2) C 12 - C 13 /195. RY*( 4) C 14 1.48 0.98 0.037 24. BD ( 2) C 12 - C 13 /304. BD*( 2) C 10 - C 11 21.21 0.30 0.073 24. BD ( 2) C 12 - C 13 /314. BD*( 2) C 14 - C 15 23.29 0.31 0.076 25. BD ( 1) C 12 - H 19 /162. RY*( 1) C 11 1.18 1.85 0.042 25. BD ( 1) C 12 - H 19 /182. RY*( 1) C 13 1.20 1.83 0.042 25. BD ( 1) C 12 - H 19 /303. BD*( 1) C 10 - C 11 4.81 1.15 0.066 25. BD ( 1) C 12 - H 19 /306. BD*( 1) C 11 - C 12 1.33 1.18 0.035 25. BD ( 1) C 12 - H 19 /308. BD*( 1) C 12 - C 13 1.14 1.18 0.033 25. BD ( 1) C 12 - H 19 /311. BD*( 1) C 13 - C 14 4.12 1.18 0.062 26. BD ( 1) C 13 - C 14 /172. RY*( 1) C 12 0.68 2.02 0.033 26. BD ( 1) C 13 - C 14 /173. RY*( 2) C 12 1.75 1.43 0.045 26. BD ( 1) C 13 - C 14 /202. RY*( 1) C 15 0.57 2.02 0.031 26. BD ( 1) C 13 - C 14 /203. RY*( 2) C 15 2.14 1.52 0.051 26. BD ( 1) C 13 - C 14 /308. BD*( 1) C 12 - C 13 4.06 1.39 0.067 26. BD ( 1) C 13 - C 14 /310. BD*( 1) C 12 - H 19 3.08 1.16 0.053 26. BD ( 1) C 13 - C 14 /312. BD*( 1) C 13 - H 18 1.54 1.16 0.038 26. BD ( 1) C 13 - C 14 /313. BD*( 1) C 14 - C 15 3.99 1.39 0.067 26. BD ( 1) C 13 - C 14 /315. BD*( 1) C 14 - H 17 1.51 1.16 0.037 26. BD ( 1) C 13 - C 14 /316. BD*( 1) C 15 - H 16 2.86 1.16 0.052 27. BD ( 1) C 13 - H 18 /172. RY*( 1) C 12 1.20 1.81 0.042 27. BD ( 1) C 13 - H 18 /192. RY*( 1) C 14 1.19 1.82 0.042 27. BD ( 1) C 13 - H 18 /306. BD*( 1) C 11 - C 12 4.19 1.17 0.063 27. BD ( 1) C 13 - H 18 /308. BD*( 1) C 12 - C 13 1.20 1.17 0.034 27. BD ( 1) C 13 - H 18 /311. BD*( 1) C 13 - C 14 1.19 1.17 0.033 27. BD ( 1) C 13 - H 18 /313. BD*( 1) C 14 - C 15 4.10 1.17 0.062 28. BD ( 1) C 14 - C 15 /152. RY*( 1) C 10 2.59 1.68 0.059 28. BD ( 1) C 14 - C 15 /182. RY*( 1) C 13 0.73 2.04 0.035 28. BD ( 1) C 14 - C 15 /183. RY*( 2) C 13 1.59 1.42 0.043 28. BD ( 1) C 14 - C 15 /302. BD*( 1) O 9 - C 10 4.46 1.08 0.062 28. BD ( 1) C 14 - C 15 /305. BD*( 1) C 10 - C 15 4.16 1.36 0.067 28. BD ( 1) C 14 - C 15 /311. BD*( 1) C 13 - C 14 4.09 1.39 0.067 28. BD ( 1) C 14 - C 15 /312. BD*( 1) C 13 - H 18 3.18 1.17 0.055 28. BD ( 1) C 14 - C 15 /315. BD*( 1) C 14 - H 17 1.37 1.16 0.036 28. BD ( 1) C 14 - C 15 /316. BD*( 1) C 15 - H 16 1.64 1.16 0.039 29. BD ( 2) C 14 - C 15 /157. RY*( 6) C 10 0.52 2.20 0.033 29. BD ( 2) C 14 - C 15 /184. RY*( 3) C 13 0.98 1.02 0.031 29. BD ( 2) C 14 - C 15 /185. RY*( 4) C 13 0.67 2.18 0.037 29. BD ( 2) C 14 - C 15 /304. BD*( 2) C 10 - C 11 22.02 0.30 0.074 29. BD ( 2) C 14 - C 15 /309. BD*( 2) C 12 - C 13 20.25 0.31 0.072 30. BD ( 1) C 14 - H 17 /182. RY*( 1) C 13 1.19 1.83 0.042 30. BD ( 1) C 14 - H 17 /202. RY*( 1) C 15 1.15 1.81 0.041 30. BD ( 1) C 14 - H 17 /305. BD*( 1) C 10 - C 15 4.77 1.15 0.066 30. BD ( 1) C 14 - H 17 /308. BD*( 1) C 12 - C 13 4.09 1.18 0.062 30. BD ( 1) C 14 - H 17 /311. BD*( 1) C 13 - C 14 1.16 1.18 0.033 30. BD ( 1) C 14 - H 17 /313. BD*( 1) C 14 - C 15 1.33 1.18 0.035 31. BD ( 1) C 15 - H 16 /153. RY*( 2) C 10 0.76 1.70 0.032 31. BD ( 1) C 15 - H 16 /192. RY*( 1) C 14 1.18 1.81 0.041 31. BD ( 1) C 15 - H 16 /302. BD*( 1) O 9 - C 10 1.26 0.86 0.029 31. BD ( 1) C 15 - H 16 /303. BD*( 1) C 10 - C 11 4.67 1.14 0.065 31. BD ( 1) C 15 - H 16 /305. BD*( 1) C 10 - C 15 0.88 1.14 0.028 31. BD ( 1) C 15 - H 16 /311. BD*( 1) C 13 - C 14 4.57 1.17 0.065 31. BD ( 1) C 15 - H 16 /313. BD*( 1) C 14 - C 15 1.19 1.17 0.033 32. BD ( 1) C 23 - C 24 / 71. RY*( 1) C 1 1.02 1.76 0.038 32. BD ( 1) C 23 - C 24 /239. RY*( 1) C 25 0.95 2.02 0.039 32. BD ( 1) C 23 - C 24 /240. RY*( 2) C 25 1.66 1.43 0.044 32. BD ( 1) C 23 - C 24 /269. RY*( 1) C 28 0.65 2.03 0.033 32. BD ( 1) C 23 - C 24 /270. RY*( 2) C 28 0.54 1.51 0.026 32. BD ( 1) C 23 - C 24 /287. BD*( 1) C 1 - C 23 2.27 1.13 0.045 32. BD ( 1) C 23 - C 24 /319. BD*( 1) C 23 - C 28 5.44 1.38 0.078 32. BD ( 1) C 23 - C 24 /320. BD*( 1) C 24 - C 25 4.32 1.39 0.069 32. BD ( 1) C 23 - C 24 /321. BD*( 1) C 24 - H 33 1.49 1.16 0.037 32. BD ( 1) C 23 - C 24 /324. BD*( 1) C 25 - H 32 2.67 1.17 0.050 32. BD ( 1) C 23 - C 24 /330. BD*( 1) C 28 - H 29 2.94 1.17 0.053 33. BD ( 2) C 23 - C 24 /241. RY*( 3) C 25 0.93 2.02 0.042 33. BD ( 2) C 23 - C 24 /242. RY*( 4) C 25 0.52 1.18 0.024 33. BD ( 2) C 23 - C 24 /271. RY*( 3) C 28 1.34 1.78 0.048 33. BD ( 2) C 23 - C 24 /286. BD*( 1) C 1 - N 2 4.90 0.61 0.053 33. BD ( 2) C 23 - C 24 /288. BD*( 1) C 1 - H 34 1.51 0.67 0.031 33. BD ( 2) C 23 - C 24 /323. BD*( 2) C 25 - C 26 21.45 0.31 0.073 33. BD ( 2) C 23 - C 24 /328. BD*( 2) C 27 - C 28 21.76 0.32 0.074 34. BD ( 1) C 23 - C 28 / 71. RY*( 1) C 1 1.23 1.76 0.042 34. BD ( 1) C 23 - C 28 /229. RY*( 1) C 24 0.54 2.05 0.030 34. BD ( 1) C 23 - C 28 /230. RY*( 2) C 24 0.65 1.49 0.028 34. BD ( 1) C 23 - C 28 /259. RY*( 1) C 27 0.88 2.03 0.038 34. BD ( 1) C 23 - C 28 /260. RY*( 2) C 27 1.73 1.43 0.045 34. BD ( 1) C 23 - C 28 /287. BD*( 1) C 1 - C 23 2.42 1.13 0.047 34. BD ( 1) C 23 - C 28 /289. BD*( 1) C 1 - H 35 0.67 1.13 0.025 34. BD ( 1) C 23 - C 28 /317. BD*( 1) C 23 - C 24 5.43 1.38 0.077 34. BD ( 1) C 23 - C 28 /321. BD*( 1) C 24 - H 33 3.00 1.16 0.053 34. BD ( 1) C 23 - C 28 /327. BD*( 1) C 27 - C 28 4.24 1.39 0.069 34. BD ( 1) C 23 - C 28 /329. BD*( 1) C 27 - H 30 2.65 1.17 0.050 34. BD ( 1) C 23 - C 28 /330. BD*( 1) C 28 - H 29 1.46 1.17 0.037 35. BD ( 1) C 24 - C 25 /219. RY*( 1) C 23 0.54 2.04 0.030 35. BD ( 1) C 24 - C 25 /220. RY*( 2) C 23 2.53 1.76 0.060 35. BD ( 1) C 24 - C 25 /249. RY*( 1) C 26 0.74 2.04 0.035 35. BD ( 1) C 24 - C 25 /250. RY*( 2) C 26 1.59 1.42 0.043 35. BD ( 1) C 24 - C 25 /287. BD*( 1) C 1 - C 23 4.30 1.13 0.062 35. BD ( 1) C 24 - C 25 /317. BD*( 1) C 23 - C 24 4.81 1.38 0.073 35. BD ( 1) C 24 - C 25 /321. BD*( 1) C 24 - H 33 1.53 1.16 0.038 35. BD ( 1) C 24 - C 25 /322. BD*( 1) C 25 - C 26 4.01 1.39 0.067 35. BD ( 1) C 24 - C 25 /324. BD*( 1) C 25 - H 32 1.43 1.17 0.037 35. BD ( 1) C 24 - C 25 /326. BD*( 1) C 26 - H 31 2.95 1.17 0.053 36. BD ( 1) C 24 - H 33 /219. RY*( 1) C 23 1.61 1.83 0.049 36. BD ( 1) C 24 - H 33 /239. RY*( 1) C 25 1.25 1.81 0.043 36. BD ( 1) C 24 - H 33 /317. BD*( 1) C 23 - C 24 1.38 1.17 0.036 36. BD ( 1) C 24 - H 33 /319. BD*( 1) C 23 - C 28 4.75 1.17 0.067 36. BD ( 1) C 24 - H 33 /320. BD*( 1) C 24 - C 25 1.17 1.17 0.033 36. BD ( 1) C 24 - H 33 /322. BD*( 1) C 25 - C 26 4.17 1.17 0.062 37. BD ( 1) C 25 - C 26 /229. RY*( 1) C 24 0.65 2.04 0.033 37. BD ( 1) C 25 - C 26 /230. RY*( 2) C 24 1.75 1.49 0.046 37. BD ( 1) C 25 - C 26 /259. RY*( 1) C 27 0.72 2.03 0.034 37. BD ( 1) C 25 - C 26 /260. RY*( 2) C 27 1.70 1.43 0.044 37. BD ( 1) C 25 - C 26 /320. BD*( 1) C 24 - C 25 4.05 1.38 0.067 37. BD ( 1) C 25 - C 26 /321. BD*( 1) C 24 - H 33 3.01 1.16 0.053 37. BD ( 1) C 25 - C 26 /324. BD*( 1) C 25 - H 32 1.45 1.16 0.037 37. BD ( 1) C 25 - C 26 /325. BD*( 1) C 26 - C 27 3.96 1.39 0.066 37. BD ( 1) C 25 - C 26 /326. BD*( 1) C 26 - H 31 1.45 1.17 0.037 37. BD ( 1) C 25 - C 26 /329. BD*( 1) C 27 - H 30 2.98 1.17 0.053 38. BD ( 2) C 25 - C 26 /232. RY*( 4) C 24 2.00 1.22 0.048 38. BD ( 2) C 25 - C 26 /252. RY*( 4) C 26 0.50 1.04 0.022 38. BD ( 2) C 25 - C 26 /262. RY*( 4) C 27 2.01 1.07 0.045 38. BD ( 2) C 25 - C 26 /318. BD*( 2) C 23 - C 24 22.63 0.31 0.075 38. BD ( 2) C 25 - C 26 /328. BD*( 2) C 27 - C 28 21.74 0.31 0.074 39. BD ( 1) C 25 - H 32 /229. RY*( 1) C 24 1.11 1.83 0.040 39. BD ( 1) C 25 - H 32 /249. RY*( 1) C 26 1.20 1.82 0.042 39. BD ( 1) C 25 - H 32 /317. BD*( 1) C 23 - C 24 4.52 1.17 0.065 39. BD ( 1) C 25 - H 32 /320. BD*( 1) C 24 - C 25 1.19 1.17 0.033 39. BD ( 1) C 25 - H 32 /322. BD*( 1) C 25 - C 26 1.15 1.17 0.033 39. BD ( 1) C 25 - H 32 /325. BD*( 1) C 26 - C 27 4.21 1.17 0.063 40. BD ( 1) C 26 - C 27 /239. RY*( 1) C 25 0.67 2.02 0.033 40. BD ( 1) C 26 - C 27 /240. RY*( 2) C 25 1.77 1.43 0.045 40. BD ( 1) C 26 - C 27 /269. RY*( 1) C 28 0.57 2.03 0.031 40. BD ( 1) C 26 - C 27 /270. RY*( 2) C 28 1.89 1.51 0.048 40. BD ( 1) C 26 - C 27 /322. BD*( 1) C 25 - C 26 3.97 1.39 0.066 40. BD ( 1) C 26 - C 27 /324. BD*( 1) C 25 - H 32 2.99 1.16 0.053 40. BD ( 1) C 26 - C 27 /326. BD*( 1) C 26 - H 31 1.47 1.17 0.037 40. BD ( 1) C 26 - C 27 /327. BD*( 1) C 27 - C 28 4.02 1.39 0.067 40. BD ( 1) C 26 - C 27 /329. BD*( 1) C 27 - H 30 1.46 1.17 0.037 40. BD ( 1) C 26 - C 27 /330. BD*( 1) C 28 - H 29 2.90 1.17 0.052 41. BD ( 1) C 26 - H 31 /239. RY*( 1) C 25 1.20 1.81 0.042 41. BD ( 1) C 26 - H 31 /259. RY*( 1) C 27 1.21 1.81 0.042 41. BD ( 1) C 26 - H 31 /320. BD*( 1) C 24 - C 25 4.25 1.17 0.063 41. BD ( 1) C 26 - H 31 /322. BD*( 1) C 25 - C 26 1.15 1.17 0.033 41. BD ( 1) C 26 - H 31 /325. BD*( 1) C 26 - C 27 1.16 1.17 0.033 41. BD ( 1) C 26 - H 31 /327. BD*( 1) C 27 - C 28 4.23 1.17 0.063 42. BD ( 1) C 27 - C 28 /219. RY*( 1) C 23 1.70 2.04 0.053 42. BD ( 1) C 27 - C 28 /220. RY*( 2) C 23 1.12 1.76 0.040 42. BD ( 1) C 27 - C 28 /249. RY*( 1) C 26 0.71 2.04 0.034 42. BD ( 1) C 27 - C 28 /250. RY*( 2) C 26 1.62 1.42 0.043 42. BD ( 1) C 27 - C 28 /287. BD*( 1) C 1 - C 23 4.35 1.13 0.063 42. BD ( 1) C 27 - C 28 /319. BD*( 1) C 23 - C 28 4.77 1.38 0.072 42. BD ( 1) C 27 - C 28 /325. BD*( 1) C 26 - C 27 3.99 1.39 0.067 42. BD ( 1) C 27 - C 28 /326. BD*( 1) C 26 - H 31 2.99 1.17 0.053 42. BD ( 1) C 27 - C 28 /329. BD*( 1) C 27 - H 30 1.43 1.17 0.037 42. BD ( 1) C 27 - C 28 /330. BD*( 1) C 28 - H 29 1.51 1.17 0.038 43. BD ( 2) C 27 - C 28 /221. RY*( 3) C 23 0.64 1.07 0.026 43. BD ( 2) C 27 - C 28 /252. RY*( 4) C 26 2.02 1.04 0.045 43. BD ( 2) C 27 - C 28 /262. RY*( 4) C 27 0.52 1.06 0.023 43. BD ( 2) C 27 - C 28 /271. RY*( 3) C 28 0.53 1.78 0.030 43. BD ( 2) C 27 - C 28 /318. BD*( 2) C 23 - C 24 22.62 0.31 0.075 43. BD ( 2) C 27 - C 28 /323. BD*( 2) C 25 - C 26 22.21 0.31 0.074 44. BD ( 1) C 27 - H 30 /249. RY*( 1) C 26 1.19 1.82 0.042 44. BD ( 1) C 27 - H 30 /269. RY*( 1) C 28 1.09 1.82 0.040 44. BD ( 1) C 27 - H 30 /319. BD*( 1) C 23 - C 28 4.52 1.17 0.065 44. BD ( 1) C 27 - H 30 /322. BD*( 1) C 25 - C 26 4.25 1.17 0.063 44. BD ( 1) C 27 - H 30 /325. BD*( 1) C 26 - C 27 1.14 1.17 0.033 44. BD ( 1) C 27 - H 30 /327. BD*( 1) C 27 - C 28 1.21 1.17 0.034 45. BD ( 1) C 28 - H 29 /219. RY*( 1) C 23 1.38 1.83 0.045 45. BD ( 1) C 28 - H 29 /259. RY*( 1) C 27 1.23 1.81 0.042 45. BD ( 1) C 28 - H 29 /317. BD*( 1) C 23 - C 24 4.80 1.16 0.067 45. BD ( 1) C 28 - H 29 /319. BD*( 1) C 23 - C 28 1.40 1.16 0.036 45. BD ( 1) C 28 - H 29 /325. BD*( 1) C 26 - C 27 4.27 1.17 0.063 45. BD ( 1) C 28 - H 29 /327. BD*( 1) C 27 - C 28 1.17 1.17 0.033 46. CR ( 1) C 1 /219. RY*( 1) C 23 0.81 11.43 0.086 46. CR ( 1) C 1 /291. BD*( 1) N 2 - C 6 0.71 10.57 0.078 46. CR ( 1) C 1 /317. BD*( 1) C 23 - C 24 0.66 10.77 0.075 46. CR ( 1) C 1 /319. BD*( 1) C 23 - C 28 0.62 10.77 0.074 47. CR ( 1) N 2 / 74. RY*( 4) C 1 0.72 15.28 0.093 47. CR ( 1) N 2 / 92. RY*( 2) N 3 0.84 15.25 0.101 47. CR ( 1) N 2 /122. RY*( 2) C 6 0.75 15.23 0.096 47. CR ( 1) N 2 /123. RY*( 3) C 6 0.74 14.95 0.094 47. CR ( 1) N 2 /291. BD*( 1) N 2 - C 6 0.57 14.69 0.082 47. CR ( 1) N 2 /298. BD*( 1) C 6 - H 7 0.56 14.66 0.081 48. CR ( 1) N 3 /101. RY*( 1) N 4 0.91 15.29 0.105 48. CR ( 1) N 3 /102. RY*( 2) N 4 0.62 15.27 0.087 48. CR ( 1) N 3 /286. BD*( 1) C 1 - N 2 0.66 14.56 0.088 48. CR ( 1) N 3 /294. BD*( 1) N 4 - C 5 1.25 14.87 0.123 49. CR ( 1) N 4 / 91. RY*( 1) N 3 1.05 15.22 0.113 49. CR ( 1) N 4 / 92. RY*( 2) N 3 0.51 15.15 0.079 49. CR ( 1) N 4 /111. RY*( 1) C 5 3.88 15.06 0.216 49. CR ( 1) N 4 /297. BD*( 1) C 5 - C 8 0.97 14.56 0.107 50. CR ( 1) C 5 /102. RY*( 2) N 4 1.14 11.11 0.101 50. CR ( 1) C 5 /121. RY*( 1) C 6 0.61 11.42 0.075 50. CR ( 1) C 5 /123. RY*( 3) C 6 1.11 10.76 0.098 50. CR ( 1) C 5 /135. RY*( 4) C 8 0.53 11.14 0.068 50. CR ( 1) C 5 /292. BD*( 1) N 3 - N 4 0.66 10.62 0.075 50. CR ( 1) C 5 /295. BD*( 1) C 5 - C 6 1.05 10.70 0.095 50. CR ( 1) C 5 /298. BD*( 1) C 6 - H 7 1.17 10.48 0.099 51. CR ( 1) C 6 / 83. RY*( 3) N 2 0.57 11.59 0.073 51. CR ( 1) C 6 /112. RY*( 2) C 5 2.31 11.16 0.144 51. CR ( 1) C 6 /131. RY*( 1) H 7 0.51 10.66 0.066 51. CR ( 1) C 6 /286. BD*( 1) C 1 - N 2 1.04 10.42 0.094 51. CR ( 1) C 6 /295. BD*( 1) C 5 - C 6 1.44 10.73 0.112 51. CR ( 1) C 6 /297. BD*( 1) C 5 - C 8 1.71 10.50 0.121 52. CR ( 1) C 8 /112. RY*( 2) C 5 0.53 11.21 0.069 52. CR ( 1) C 8 /114. RY*( 4) C 5 0.69 11.20 0.078 52. CR ( 1) C 8 /294. BD*( 1) N 4 - C 5 0.63 10.79 0.074 52. CR ( 1) C 8 /295. BD*( 1) C 5 - C 6 0.84 10.78 0.086 52. CR ( 1) C 8 /299. BD*( 1) C 8 - O 9 0.97 10.44 0.091 52. CR ( 1) C 8 /302. BD*( 1) O 9 - C 10 0.98 10.52 0.091 53. CR ( 1) O 9 /133. RY*( 2) C 8 0.88 19.80 0.118 53. CR ( 1) O 9 /152. RY*( 1) C 10 1.23 19.94 0.140 53. CR ( 1) O 9 /153. RY*( 2) C 10 0.66 20.18 0.103 53. CR ( 1) O 9 /303. BD*( 1) C 10 - C 11 0.69 19.62 0.105 54. CR ( 1) C 10 /163. RY*( 2) C 11 1.37 10.96 0.109 54. CR ( 1) C 10 /203. RY*( 2) C 15 1.79 10.90 0.125 54. CR ( 1) C 10 /299. BD*( 1) C 8 - O 9 0.99 10.38 0.091 54. CR ( 1) C 10 /302. BD*( 1) O 9 - C 10 1.92 10.45 0.128 54. CR ( 1) C 10 /303. BD*( 1) C 10 - C 11 1.26 10.73 0.105 54. CR ( 1) C 10 /305. BD*( 1) C 10 - C 15 1.43 10.74 0.111 54. CR ( 1) C 10 /306. BD*( 1) C 11 - C 12 0.87 10.76 0.087 54. CR ( 1) C 10 /307. BD*( 1) C 11 - H 20 0.86 10.53 0.085 54. CR ( 1) C 10 /313. BD*( 1) C 14 - C 15 0.91 10.76 0.089 54. CR ( 1) C 10 /316. BD*( 1) C 15 - H 16 0.74 10.54 0.079 55. CR ( 1) C 11 /152. RY*( 1) C 10 2.76 10.98 0.156 55. CR ( 1) C 11 /173. RY*( 2) C 12 2.13 10.73 0.135 55. CR ( 1) C 11 /302. BD*( 1) O 9 - C 10 1.25 10.38 0.102 55. CR ( 1) C 11 /305. BD*( 1) C 10 - C 15 0.92 10.67 0.089 55. CR ( 1) C 11 /306. BD*( 1) C 11 - C 12 0.71 10.69 0.078 55. CR ( 1) C 11 /308. BD*( 1) C 12 - C 13 0.91 10.69 0.089 55. CR ( 1) C 11 /310. BD*( 1) C 12 - H 19 0.77 10.46 0.080 56. CR ( 1) C 12 /163. RY*( 2) C 11 1.70 10.89 0.121 56. CR ( 1) C 12 /183. RY*( 2) C 13 1.86 10.72 0.126 56. CR ( 1) C 12 /303. BD*( 1) C 10 - C 11 1.18 10.66 0.101 56. CR ( 1) C 12 /306. BD*( 1) C 11 - C 12 0.59 10.69 0.071 56. CR ( 1) C 12 /307. BD*( 1) C 11 - H 20 0.71 10.46 0.077 56. CR ( 1) C 12 /308. BD*( 1) C 12 - C 13 0.68 10.69 0.076 56. CR ( 1) C 12 /311. BD*( 1) C 13 - C 14 0.85 10.69 0.086 56. CR ( 1) C 12 /312. BD*( 1) C 13 - H 18 0.85 10.47 0.085 57. CR ( 1) C 13 /173. RY*( 2) C 12 1.69 10.73 0.120 57. CR ( 1) C 13 /176. RY*( 5) C 12 0.64 11.21 0.076 57. CR ( 1) C 13 /193. RY*( 2) C 14 1.80 10.72 0.124 57. CR ( 1) C 13 /196. RY*( 5) C 14 0.58 11.19 0.072 57. CR ( 1) C 13 /306. BD*( 1) C 11 - C 12 0.87 10.68 0.087 57. CR ( 1) C 13 /308. BD*( 1) C 12 - C 13 0.65 10.68 0.075 57. CR ( 1) C 13 /310. BD*( 1) C 12 - H 19 0.82 10.46 0.083 57. CR ( 1) C 13 /311. BD*( 1) C 13 - C 14 0.65 10.69 0.075 57. CR ( 1) C 13 /313. BD*( 1) C 14 - C 15 0.85 10.68 0.085 57. CR ( 1) C 13 /315. BD*( 1) C 14 - H 17 0.84 10.46 0.084 58. CR ( 1) C 14 /183. RY*( 2) C 13 1.90 10.72 0.127 58. CR ( 1) C 14 /202. RY*( 1) C 15 0.62 11.33 0.075 58. CR ( 1) C 14 /203. RY*( 2) C 15 1.41 10.82 0.110 58. CR ( 1) C 14 /305. BD*( 1) C 10 - C 15 1.12 10.67 0.098 58. CR ( 1) C 14 /308. BD*( 1) C 12 - C 13 0.85 10.69 0.085 58. CR ( 1) C 14 /311. BD*( 1) C 13 - C 14 0.68 10.69 0.076 58. CR ( 1) C 14 /312. BD*( 1) C 13 - H 18 0.86 10.47 0.085 58. CR ( 1) C 14 /313. BD*( 1) C 14 - C 15 0.60 10.69 0.072 58. CR ( 1) C 14 /316. BD*( 1) C 15 - H 16 0.72 10.47 0.078 59. CR ( 1) C 15 /152. RY*( 1) C 10 0.63 10.98 0.075 59. CR ( 1) C 15 /153. RY*( 2) C 10 1.61 11.22 0.120 59. CR ( 1) C 15 /193. RY*( 2) C 14 1.99 10.72 0.130 59. CR ( 1) C 15 /302. BD*( 1) O 9 - C 10 1.04 10.38 0.093 59. CR ( 1) C 15 /303. BD*( 1) C 10 - C 11 1.08 10.66 0.097 59. CR ( 1) C 15 /311. BD*( 1) C 13 - C 14 0.91 10.69 0.089 59. CR ( 1) C 15 /313. BD*( 1) C 14 - C 15 0.67 10.69 0.076 59. CR ( 1) C 15 /315. BD*( 1) C 14 - H 17 0.78 10.46 0.081 60. CR ( 1) C 23 / 72. RY*( 2) C 1 0.74 10.80 0.080 60. CR ( 1) C 23 /230. RY*( 2) C 24 1.69 10.80 0.121 60. CR ( 1) C 23 /270. RY*( 2) C 28 1.77 10.82 0.123 60. CR ( 1) C 23 /317. BD*( 1) C 23 - C 24 0.81 10.69 0.083 60. CR ( 1) C 23 /319. BD*( 1) C 23 - C 28 0.80 10.69 0.083 60. CR ( 1) C 23 /320. BD*( 1) C 24 - C 25 0.88 10.69 0.087 60. CR ( 1) C 23 /321. BD*( 1) C 24 - H 33 0.79 10.47 0.081 60. CR ( 1) C 23 /327. BD*( 1) C 27 - C 28 0.86 10.70 0.086 60. CR ( 1) C 23 /330. BD*( 1) C 28 - H 29 0.77 10.47 0.080 61. CR ( 1) C 24 /219. RY*( 1) C 23 1.10 11.34 0.100 61. CR ( 1) C 24 /220. RY*( 2) C 23 1.26 11.06 0.106 61. CR ( 1) C 24 /240. RY*( 2) C 25 2.04 10.73 0.132 61. CR ( 1) C 24 /287. BD*( 1) C 1 - C 23 1.13 10.43 0.098 61. CR ( 1) C 24 /317. BD*( 1) C 23 - C 24 0.73 10.68 0.080 61. CR ( 1) C 24 /319. BD*( 1) C 23 - C 28 1.03 10.68 0.094 61. CR ( 1) C 24 /320. BD*( 1) C 24 - C 25 0.57 10.69 0.070 61. CR ( 1) C 24 /322. BD*( 1) C 25 - C 26 0.88 10.69 0.087 61. CR ( 1) C 24 /324. BD*( 1) C 25 - H 32 0.79 10.46 0.081 62. CR ( 1) C 25 /230. RY*( 2) C 24 1.61 10.80 0.118 62. CR ( 1) C 25 /233. RY*( 5) C 24 0.57 11.22 0.071 62. CR ( 1) C 25 /250. RY*( 2) C 26 1.90 10.72 0.127 62. CR ( 1) C 25 /317. BD*( 1) C 23 - C 24 1.04 10.68 0.095 62. CR ( 1) C 25 /320. BD*( 1) C 24 - C 25 0.63 10.69 0.073 62. CR ( 1) C 25 /321. BD*( 1) C 24 - H 33 0.82 10.46 0.083 62. CR ( 1) C 25 /322. BD*( 1) C 25 - C 26 0.62 10.69 0.073 62. CR ( 1) C 25 /325. BD*( 1) C 26 - C 27 0.87 10.69 0.087 62. CR ( 1) C 25 /326. BD*( 1) C 26 - H 31 0.80 10.47 0.082 63. CR ( 1) C 26 /240. RY*( 2) C 25 1.72 10.73 0.121 63. CR ( 1) C 26 /243. RY*( 5) C 25 0.56 11.22 0.071 63. CR ( 1) C 26 /260. RY*( 2) C 27 1.78 10.73 0.123 63. CR ( 1) C 26 /263. RY*( 5) C 27 0.57 11.23 0.072 63. CR ( 1) C 26 /320. BD*( 1) C 24 - C 25 0.88 10.69 0.087 63. CR ( 1) C 26 /322. BD*( 1) C 25 - C 26 0.62 10.69 0.073 63. CR ( 1) C 26 /324. BD*( 1) C 25 - H 32 0.81 10.47 0.082 63. CR ( 1) C 26 /325. BD*( 1) C 26 - C 27 0.62 10.69 0.073 63. CR ( 1) C 26 /327. BD*( 1) C 27 - C 28 0.88 10.69 0.087 63. CR ( 1) C 26 /329. BD*( 1) C 27 - H 30 0.80 10.47 0.082 64. CR ( 1) C 27 /250. RY*( 2) C 26 1.89 10.72 0.127 64. CR ( 1) C 27 /270. RY*( 2) C 28 1.43 10.81 0.111 64. CR ( 1) C 27 /273. RY*( 5) C 28 0.63 11.18 0.075 64. CR ( 1) C 27 /319. BD*( 1) C 23 - C 28 1.04 10.68 0.094 64. CR ( 1) C 27 /322. BD*( 1) C 25 - C 26 0.88 10.69 0.087 64. CR ( 1) C 27 /325. BD*( 1) C 26 - C 27 0.62 10.69 0.073 64. CR ( 1) C 27 /326. BD*( 1) C 26 - H 31 0.82 10.47 0.083 64. CR ( 1) C 27 /327. BD*( 1) C 27 - C 28 0.62 10.69 0.073 64. CR ( 1) C 27 /330. BD*( 1) C 28 - H 29 0.78 10.47 0.081 65. CR ( 1) C 28 /220. RY*( 2) C 23 2.59 11.06 0.151 65. CR ( 1) C 28 /260. RY*( 2) C 27 2.00 10.73 0.131 65. CR ( 1) C 28 /287. BD*( 1) C 1 - C 23 1.15 10.43 0.098 65. CR ( 1) C 28 /317. BD*( 1) C 23 - C 24 1.03 10.68 0.094 65. CR ( 1) C 28 /319. BD*( 1) C 23 - C 28 0.74 10.68 0.080 65. CR ( 1) C 28 /325. BD*( 1) C 26 - C 27 0.89 10.68 0.087 65. CR ( 1) C 28 /327. BD*( 1) C 27 - C 28 0.58 10.69 0.070 65. CR ( 1) C 28 /329. BD*( 1) C 27 - H 30 0.78 10.47 0.081 66. LP ( 1) N 2 / 72. RY*( 2) C 1 0.65 1.10 0.026 66. LP ( 1) N 2 / 73. RY*( 3) C 1 0.67 1.78 0.034 66. LP ( 1) N 2 / 92. RY*( 2) N 3 0.51 1.34 0.026 66. LP ( 1) N 2 / 93. RY*( 3) N 3 1.44 1.27 0.042 66. LP ( 1) N 2 /122. RY*( 2) C 6 2.08 1.33 0.052 66. LP ( 1) N 2 /286. BD*( 1) C 1 - N 2 0.91 0.68 0.024 66. LP ( 1) N 2 /287. BD*( 1) C 1 - C 23 1.44 0.74 0.032 66. LP ( 1) N 2 /289. BD*( 1) C 1 - H 35 5.86 0.73 0.065 66. LP ( 1) N 2 /292. BD*( 1) N 3 - N 4 1.23 0.90 0.033 66. LP ( 1) N 2 /293. BD*( 2) N 3 - N 4 21.83 0.32 0.075 66. LP ( 1) N 2 /295. BD*( 1) C 5 - C 6 0.74 0.98 0.026 66. LP ( 1) N 2 /296. BD*( 2) C 5 - C 6 19.86 0.37 0.079 67. LP ( 1) N 3 / 81. RY*( 1) N 2 0.88 1.54 0.033 67. LP ( 1) N 3 / 82. RY*( 2) N 2 1.16 1.68 0.040 67. LP ( 1) N 3 /101. RY*( 1) N 4 3.01 1.50 0.061 67. LP ( 1) N 3 /291. BD*( 1) N 2 - C 6 4.39 0.87 0.055 67. LP ( 1) N 3 /294. BD*( 1) N 4 - C 5 7.69 1.07 0.081 68. LP ( 1) N 4 / 91. RY*( 1) N 3 3.41 1.44 0.064 68. LP ( 1) N 4 /111. RY*( 1) C 5 6.38 1.27 0.082 68. LP ( 1) N 4 /290. BD*( 1) N 2 - N 3 15.01 0.70 0.092 68. LP ( 1) N 4 /295. BD*( 1) C 5 - C 6 7.74 1.01 0.080 68. LP ( 1) N 4 /297. BD*( 1) C 5 - C 8 2.06 0.78 0.036 68. LP ( 1) N 4 /298. BD*( 1) C 6 - H 7 0.69 0.79 0.021 69. LP ( 1) O 9 /132. RY*( 1) C 8 0.63 1.55 0.028 69. LP ( 1) O 9 /133. RY*( 2) C 8 0.82 1.36 0.030 69. LP ( 1) O 9 /134. RY*( 3) C 8 0.64 2.42 0.035 69. LP ( 1) O 9 /152. RY*( 1) C 10 1.64 1.50 0.045 69. LP ( 1) O 9 /153. RY*( 2) C 10 1.12 1.74 0.040 69. LP ( 1) O 9 /155. RY*( 4) C 10 0.60 2.19 0.033 69. LP ( 1) O 9 /300. BD*( 1) C 8 - H 21 1.70 0.93 0.036 69. LP ( 1) O 9 /301. BD*( 1) C 8 - H 22 3.01 0.93 0.047 69. LP ( 1) O 9 /303. BD*( 1) C 10 - C 11 7.46 1.18 0.084 69. LP ( 1) O 9 /305. BD*( 1) C 10 - C 15 0.56 1.18 0.023 70. LP ( 2) O 9 /133. RY*( 2) C 8 0.52 1.14 0.023 70. LP ( 2) O 9 /134. RY*( 3) C 8 0.60 2.20 0.034 70. LP ( 2) O 9 /154. RY*( 3) C 10 1.50 2.16 0.053 70. LP ( 2) O 9 /155. RY*( 4) C 10 0.51 1.97 0.029 70. LP ( 2) O 9 /296. BD*( 2) C 5 - C 6 0.63 0.34 0.014 70. LP ( 2) O 9 /297. BD*( 1) C 5 - C 8 7.69 0.72 0.068 70. LP ( 2) O 9 /300. BD*( 1) C 8 - H 21 0.56 0.71 0.018 70. LP ( 2) O 9 /301. BD*( 1) C 8 - H 22 3.41 0.71 0.045 70. LP ( 2) O 9 /304. BD*( 2) C 10 - C 11 24.08 0.37 0.090 70. LP ( 2) O 9 /305. BD*( 1) C 10 - C 15 0.63 0.96 0.023 293. BD*( 2) N 3 - N 4 / 93. RY*( 3) N 3 1.27 0.95 0.069 293. BD*( 2) N 3 - N 4 / 94. RY*( 4) N 3 0.99 2.07 0.090 293. BD*( 2) N 3 - N 4 /104. RY*( 4) N 4 2.11 1.26 0.103 293. BD*( 2) N 3 - N 4 /105. RY*( 5) N 4 0.54 1.79 0.062 293. BD*( 2) N 3 - N 4 /286. BD*( 1) C 1 - N 2 0.75 0.36 0.031 293. BD*( 2) N 3 - N 4 /296. BD*( 2) C 5 - C 6 63.13 0.05 0.089 296. BD*( 2) C 5 - C 6 /123. RY*( 3) C 6 0.55 0.67 0.045 296. BD*( 2) C 5 - C 6 /125. RY*( 5) C 6 1.00 1.66 0.096 296. BD*( 2) C 5 - C 6 /286. BD*( 1) C 1 - N 2 0.63 0.30 0.031 296. BD*( 2) C 5 - C 6 /299. BD*( 1) C 8 - O 9 1.55 0.26 0.046 296. BD*( 2) C 5 - C 6 /301. BD*( 1) C 8 - H 22 1.27 0.37 0.049 304. BD*( 2) C 10 - C 11 /154. RY*( 3) C 10 0.91 1.79 0.082 304. BD*( 2) C 10 - C 11 /164. RY*( 3) C 11 2.21 0.71 0.080 304. BD*( 2) C 10 - C 11 /175. RY*( 4) C 12 0.57 0.66 0.039 304. BD*( 2) C 10 - C 11 /204. RY*( 3) C 15 0.85 0.63 0.047 309. BD*( 2) C 12 - C 13 /164. RY*( 3) C 11 0.50 0.70 0.040 309. BD*( 2) C 12 - C 13 /175. RY*( 4) C 12 2.98 0.65 0.094 309. BD*( 2) C 12 - C 13 /184. RY*( 3) C 13 3.50 0.70 0.106 314. BD*( 2) C 14 - C 15 /195. RY*( 4) C 14 3.17 0.67 0.100 314. BD*( 2) C 14 - C 15 /204. RY*( 3) C 15 2.30 0.63 0.082 314. BD*( 2) C 14 - C 15 /205. RY*( 4) C 15 0.55 1.91 0.070 318. BD*( 2) C 23 - C 24 /221. RY*( 3) C 23 0.87 0.76 0.055 318. BD*( 2) C 23 - C 24 /231. RY*( 3) C 24 1.16 1.67 0.093 318. BD*( 2) C 23 - C 24 /232. RY*( 4) C 24 0.94 0.91 0.062 318. BD*( 2) C 23 - C 24 /271. RY*( 3) C 28 0.51 1.47 0.058 318. BD*( 2) C 23 - C 24 /286. BD*( 1) C 1 - N 2 2.53 0.29 0.055 318. BD*( 2) C 23 - C 24 /288. BD*( 1) C 1 - H 34 0.57 0.36 0.030 323. BD*( 2) C 25 - C 26 /232. RY*( 4) C 24 0.64 0.91 0.053 323. BD*( 2) C 25 - C 26 /242. RY*( 4) C 25 2.87 0.87 0.111 323. BD*( 2) C 25 - C 26 /251. RY*( 3) C 26 0.64 1.85 0.076 323. BD*( 2) C 25 - C 26 /252. RY*( 4) C 26 1.81 0.73 0.080 323. BD*( 2) C 25 - C 26 /262. RY*( 4) C 27 0.64 0.75 0.049 328. BD*( 2) C 27 - C 28 /252. RY*( 4) C 26 0.64 0.73 0.048 328. BD*( 2) C 27 - C 28 /261. RY*( 3) C 27 0.66 1.84 0.078 328. BD*( 2) C 27 - C 28 /262. RY*( 4) C 27 1.67 0.75 0.079 328. BD*( 2) C 27 - C 28 /272. RY*( 4) C 28 2.19 1.11 0.111 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C16H15N3O) 1. BD ( 1) C 1 - N 2 1.95806 -0.76464 296(v),291(g),293(v),318(v) 292(v),93(v),221(v),295(v) 121(v),317(v),123(v) 2. BD ( 1) C 1 - C 23 1.97240 -0.63302 290(v),320(v),319(g),317(g) 327(v),269(v),229(v),81(v) 288(g) 3. BD ( 1) C 1 - H 34 1.97573 -0.51258 291(v),317(v),318(v),287(g) 82(v) 4. BD ( 1) C 1 - H 35 1.98486 -0.52228 319(v),220(v),81(v) 5. BD ( 1) N 2 - N 3 1.98242 -0.81124 298(v),102(v),287(v),72(v) 291(g),286(g),297(r),123(v) 121(v) 6. BD ( 1) N 2 - C 6 1.98215 -0.80412 297(v),71(v),286(g),295(g) 288(v),111(v),91(v),294(v) 114(v),298(g) 7. BD ( 1) N 3 - N 4 1.98473 -0.94646 297(v),112(v),286(v),294(g) 83(v) 8. BD ( 2) N 3 - N 4 1.89430 -0.35643 296(v),286(v),113(v),115(v) 9. BD ( 1) N 4 - C 5 1.98502 -0.90104 298(v),295(g),92(v),297(g) 132(v),291(v) 10. BD ( 1) C 5 - C 6 1.97904 -0.74691 297(g),286(v),294(g),298(g) 101(v),132(v),291(g),82(v) 81(v),299(v),290(v) 11. BD ( 2) C 5 - C 6 1.77922 -0.28393 293(v),299(v),301(v),286(v) 103(v),296(g),104(v) 12. BD ( 1) C 5 - C 8 1.97937 -0.64996 292(v),295(g),294(g),291(v) 121(v),101(v),143(v) 13. BD ( 1) C 6 - H 7 1.98391 -0.55524 294(v),290(v),295(g),112(v) 81(v) 14. BD ( 1) C 8 - O 9 1.98882 -0.81667 305(v),152(v),295(v),296(v) 153(v) 15. BD ( 1) C 8 - H 21 1.97944 -0.51037 294(v),302(v),296(v),143(v) 16. BD ( 1) C 8 - H 22 1.98081 -0.51914 296(v),295(v),113(v),142(v) 17. BD ( 1) O 9 - C 10 1.98952 -0.86738 313(v),133(v),306(v),303(g) 305(g),300(v),202(v) 18. BD ( 1) C 10 - C 11 1.97439 -0.71282 305(g),306(g),316(v),310(v) 173(v),307(g),202(v),203(v) 172(v) 19. BD ( 2) C 10 - C 11 1.65252 -0.24171 309(v),314(v),204(v),175(v) 143(v) 20. BD ( 1) C 10 - C 15 1.96970 -0.70706 303(g),313(g),307(v),299(v) 315(v),193(v),316(g),163(v) 192(v),302(g),142(v) 21. BD ( 1) C 11 - C 12 1.97019 -0.70394 302(v),303(g),308(g),312(v) 153(v),307(g),183(v),310(g) 182(v),152(v) 22. BD ( 1) C 11 - H 20 1.97338 -0.49214 308(v),305(v),172(v),306(g) 303(g),302(v),152(v),153(v) 23. BD ( 1) C 12 - C 13 1.97501 -0.70067 311(g),306(g),315(v),307(v) 193(v),312(g),310(g),163(v) 162(v),192(v) 24. BD ( 2) C 12 - C 13 1.67432 -0.23348 314(v),304(v),164(v),195(v) 194(v) 25. BD ( 1) C 12 - H 19 1.97844 -0.49061 303(v),311(v),306(g),182(v) 162(v),308(g) 26. BD ( 1) C 13 - C 14 1.97503 -0.70064 308(g),313(g),310(v),316(v) 203(v),173(v),312(g),315(g) 172(v),202(v) 27. BD ( 1) C 13 - H 18 1.97916 -0.48802 306(v),313(v),172(v),308(g) 192(v),311(g) 28. BD ( 1) C 14 - C 15 1.97145 -0.70365 302(v),305(g),311(g),312(v) 152(v),316(g),183(v),315(g) 182(v) 29. BD ( 2) C 14 - C 15 1.69223 -0.23557 304(v),309(v),184(v),185(v) 157(v) 30. BD ( 1) C 14 - H 17 1.97823 -0.49071 305(v),308(v),313(g),182(v) 311(g),202(v) 31. BD ( 1) C 15 - H 16 1.97457 -0.48163 303(v),311(v),302(v),313(g) 192(v),305(g),153(v) 32. BD ( 1) C 23 - C 24 1.96967 -0.73017 319(g),320(g),330(v),324(v) 287(g),240(v),321(g),71(v) 239(v),269(v),270(v) 33. BD ( 2) C 23 - C 24 1.67003 -0.26426 328(v),323(v),286(v),288(v) 271(v),241(v),242(v) 34. BD ( 1) C 23 - C 28 1.96876 -0.72853 317(g),327(g),321(v),329(v) 287(g),260(v),330(g),71(v) 259(v),289(v),230(v),229(v) 35. BD ( 1) C 24 - C 25 1.97404 -0.72922 317(g),287(v),322(g),326(v) 220(v),250(v),321(g),324(g) 249(v),219(v) 36. BD ( 1) C 24 - H 33 1.97831 -0.51687 319(v),322(v),219(v),317(g) 239(v),320(g) 37. BD ( 1) C 25 - C 26 1.97516 -0.72817 320(g),325(g),321(v),329(v) 230(v),260(v),324(g),326(g) 259(v),229(v) 38. BD ( 2) C 25 - C 26 1.66050 -0.26042 318(v),328(v),262(v),232(v) 252(g) 39. BD ( 1) C 25 - H 32 1.97885 -0.51419 317(v),325(v),249(v),320(g) 322(g),229(v) 40. BD ( 1) C 26 - C 27 1.97538 -0.72839 327(g),322(g),324(v),330(v) 270(v),240(v),326(g),329(g) 239(v),269(v) 41. BD ( 1) C 26 - H 31 1.97892 -0.51377 320(v),327(v),259(v),239(v) 325(g),322(g) 42. BD ( 1) C 27 - C 28 1.97389 -0.72753 319(g),287(v),325(g),326(v) 219(v),250(v),330(g),329(g) 220(v),249(v) 43. BD ( 2) C 27 - C 28 1.66213 -0.26023 318(v),323(v),252(v),221(v) 271(g),262(g) 44. BD ( 1) C 27 - H 30 1.97874 -0.51287 319(v),322(v),327(g),249(v) 325(g),269(v) 45. BD ( 1) C 28 - H 29 1.97778 -0.51175 317(v),325(v),319(g),219(v) 259(v),327(g) 46. CR ( 1) C 1 1.99920 -10.11920 219(v),291(v),317(v),319(v) 47. CR ( 1) N 2 1.99927 -14.24059 92(v),122(v),123(v),74(v) 291(g),298(v) 48. CR ( 1) N 3 1.99965 -14.21411 294(v),101(v),286(v),102(v) 49. CR ( 1) N 4 1.99935 -14.14386 111(v),91(v),297(v),92(v) 295(v) 50. CR ( 1) C 5 1.99896 -10.05393 298(v),102(v),123(v),295(g) 292(v),121(v),135(v) 51. CR ( 1) C 6 1.99891 -10.08296 112(v),297(v),295(g),286(v) 83(v),131(v) 52. CR ( 1) C 8 1.99919 -10.13828 302(v),299(g),295(v),114(v) 294(v),112(v) 53. CR ( 1) O 9 1.99974 -18.96229 152(v),133(v),303(v),153(v) 54. CR ( 1) C 10 1.99846 -10.07638 302(g),203(v),305(g),163(v) 303(g),299(v),313(v),306(v) 307(v),316(v) 55. CR ( 1) C 11 1.99887 -10.00498 152(v),173(v),302(v),305(v) 308(v),310(v),306(g) 56. CR ( 1) C 12 1.99893 -10.00554 183(v),163(v),303(v),311(v) 312(v),307(v),308(g),306(g) 57. CR ( 1) C 13 1.99891 -9.99817 193(v),173(v),306(v),313(v) 315(v),310(v),308(g),311(g) 176(v),196(v) 58. CR ( 1) C 14 1.99893 -10.00489 183(v),203(v),305(v),312(v) 308(v),316(v),311(g),202(v) 313(g) 59. CR ( 1) C 15 1.99889 -10.00139 193(v),153(v),303(v),302(v) 311(v),315(v),313(g),152(v) 60. CR ( 1) C 23 1.99885 -10.03556 270(v),230(v),320(v),327(v) 317(g),319(g),321(v),330(v) 72(v) 61. CR ( 1) C 24 1.99887 -10.02888 240(v),220(v),287(v),219(v) 319(v),322(v),324(v),317(g) 320(g) 62. CR ( 1) C 25 1.99893 -10.03009 250(v),230(v),317(v),325(v) 321(v),326(v),320(g),322(g) 233(v) 63. CR ( 1) C 26 1.99893 -10.02941 260(v),240(v),320(v),327(v) 324(v),329(v),322(g),325(g) 263(v),243(v) 64. CR ( 1) C 27 1.99894 -10.02931 250(v),270(v),319(v),322(v) 326(v),330(v),273(v),325(g) 327(g) 65. CR ( 1) C 28 1.99887 -10.02644 220(v),260(v),287(v),317(v) 325(v),329(v),319(g),327(g) 66. LP ( 1) N 2 1.62072 -0.33459 293(v),296(v),289(v),122(v) 93(v),287(v),292(v),286(g) 295(v),73(v),72(v),92(v) 67. LP ( 1) N 3 1.95745 -0.42332 294(v),291(v),101(v),82(v) 81(v) 68. LP ( 1) N 4 1.90501 -0.36313 290(v),295(v),111(v),91(v) 297(v),298(r) 69. LP ( 1) O 9 1.96140 -0.52114 303(v),301(v),300(v),152(v) 153(v),133(v),134(v),132(v) 155(v),305(v) 70. LP ( 2) O 9 1.86430 -0.30155 304(v),297(v),301(v),154(v) 296(r),305(v),134(v),300(v) 133(v),155(v) 71. RY*( 1) C 1 0.00717 1.03062 72. RY*( 2) C 1 0.00401 0.76720 73. RY*( 3) C 1 0.00147 1.44962 74. RY*( 4) C 1 0.00061 1.03997 75. RY*( 5) C 1 0.00055 1.89850 76. RY*( 6) C 1 0.00035 1.98664 77. RY*( 7) C 1 0.00014 1.99172 78. RY*( 8) C 1 0.00006 2.20159 79. RY*( 9) C 1 0.00001 4.11964 80. RY*( 10) C 1 0.00002 1.94648 81. RY*( 1) N 2 0.00437 1.12103 82. RY*( 2) N 2 0.00338 1.26033 83. RY*( 3) N 2 0.00186 1.51028 84. RY*( 4) N 2 0.00125 1.71456 85. RY*( 5) N 2 0.00064 2.03945 86. RY*( 6) N 2 0.00038 1.78486 87. RY*( 7) N 2 0.00026 2.32715 88. RY*( 8) N 2 0.00016 1.86952 89. RY*( 9) N 2 0.00001 3.95158 90. RY*( 10) N 2 0.00002 2.13313 91. RY*( 1) N 3 0.00656 1.07376 92. RY*( 2) N 3 0.00308 1.00534 93. RY*( 3) N 3 0.00256 0.93890 94. RY*( 4) N 3 0.00108 2.05298 95. RY*( 5) N 3 0.00053 1.32817 96. RY*( 6) N 3 0.00028 2.47649 97. RY*( 7) N 3 0.00004 2.20816 98. RY*( 8) N 3 0.00004 2.30270 99. RY*( 9) N 3 0.00001 3.50912 100. RY*( 10) N 3 0.00001 2.32274 101. RY*( 1) N 4 0.00649 1.08079 102. RY*( 2) N 4 0.00228 1.05225 103. RY*( 3) N 4 0.00132 1.67461 104. RY*( 4) N 4 0.00077 1.25085 105. RY*( 5) N 4 0.00054 1.77426 106. RY*( 6) N 4 0.00014 1.72350 107. RY*( 7) N 4 0.00006 2.23164 108. RY*( 8) N 4 0.00005 2.35285 109. RY*( 9) N 4 0.00002 1.87501 110. RY*( 10) N 4 0.00001 3.69088 111. RY*( 1) C 5 0.00912 0.91179 112. RY*( 2) C 5 0.00515 1.07557 113. RY*( 3) C 5 0.00269 0.84643 114. RY*( 4) C 5 0.00171 1.06523 115. RY*( 5) C 5 0.00095 2.11553 116. RY*( 6) C 5 0.00035 2.17787 117. RY*( 7) C 5 0.00021 2.22590 118. RY*( 8) C 5 0.00018 3.27304 119. RY*( 9) C 5 0.00009 3.20845 120. RY*( 10) C 5 0.00002 2.38333 121. RY*( 1) C 6 0.00387 1.36278 122. RY*( 2) C 6 0.00280 0.99365 123. RY*( 3) C 6 0.00199 0.70684 124. RY*( 4) C 6 0.00086 0.95761 125. RY*( 5) C 6 0.00071 1.70366 126. RY*( 6) C 6 0.00028 2.32758 127. RY*( 7) C 6 0.00015 2.31859 128. RY*( 8) C 6 0.00008 2.53550 129. RY*( 9) C 6 0.00002 3.19150 130. RY*( 10) C 6 0.00002 2.26979 131. RY*( 1) H 7 0.00069 0.57437 132. RY*( 1) C 8 0.00450 1.02737 133. RY*( 2) C 8 0.00309 0.84201 134. RY*( 3) C 8 0.00167 1.90088 135. RY*( 4) C 8 0.00089 1.08809 136. RY*( 5) C 8 0.00082 1.79173 137. RY*( 6) C 8 0.00033 1.75179 138. RY*( 7) C 8 0.00020 1.70737 139. RY*( 8) C 8 0.00006 2.18009 140. RY*( 9) C 8 0.00001 4.15712 141. RY*( 10) C 8 0.00002 2.03681 142. RY*( 1) O 9 0.00334 1.14993 143. RY*( 2) O 9 0.00234 1.13556 144. RY*( 3) O 9 0.00073 1.70899 145. RY*( 4) O 9 0.00027 2.21128 146. RY*( 5) O 9 0.00024 2.14010 147. RY*( 6) O 9 0.00008 3.24102 148. RY*( 7) O 9 0.00005 2.73911 149. RY*( 8) O 9 0.00003 2.49762 150. RY*( 9) O 9 0.00002 1.98416 151. RY*( 10) O 9 0.00002 2.19061 152. RY*( 1) C 10 0.00718 0.97835 153. RY*( 2) C 10 0.00503 1.21994 154. RY*( 3) C 10 0.00229 1.86026 155. RY*( 4) C 10 0.00165 1.67306 156. RY*( 5) C 10 0.00115 1.42273 157. RY*( 6) C 10 0.00075 1.96633 158. RY*( 7) C 10 0.00035 1.88161 159. RY*( 8) C 10 0.00020 2.09497 160. RY*( 9) C 10 0.00010 3.73306 161. RY*( 10) C 10 0.00002 2.53055 162. RY*( 1) C 11 0.00430 1.36126 163. RY*( 2) C 11 0.00287 0.88067 164. RY*( 3) C 11 0.00091 0.77419 165. RY*( 4) C 11 0.00066 2.00689 166. RY*( 5) C 11 0.00043 1.11279 167. RY*( 6) C 11 0.00012 2.46087 168. RY*( 7) C 11 0.00006 3.77657 169. RY*( 8) C 11 0.00005 2.09644 170. RY*( 9) C 11 0.00004 2.18190 171. RY*( 10) C 11 0.00002 2.65984 172. RY*( 1) C 12 0.00516 1.31710 173. RY*( 2) C 12 0.00348 0.72995 174. RY*( 3) C 12 0.00077 2.01063 175. RY*( 4) C 12 0.00055 0.72754 176. RY*( 5) C 12 0.00041 1.21033 177. RY*( 6) C 12 0.00014 2.45326 178. RY*( 7) C 12 0.00006 3.49495 179. RY*( 8) C 12 0.00002 2.34214 180. RY*( 9) C 12 0.00001 2.81641 181. RY*( 10) C 12 0.00001 1.79112 182. RY*( 1) C 13 0.00498 1.33601 183. RY*( 2) C 13 0.00314 0.71397 184. RY*( 3) C 13 0.00079 0.78224 185. RY*( 4) C 13 0.00063 1.94079 186. RY*( 5) C 13 0.00026 1.31647 187. RY*( 6) C 13 0.00013 2.46075 188. RY*( 7) C 13 0.00005 3.23039 189. RY*( 8) C 13 0.00002 2.20705 190. RY*( 9) C 13 0.00000 1.79390 191. RY*( 10) C 13 0.00001 3.09047 192. RY*( 1) C 14 0.00500 1.32734 193. RY*( 2) C 14 0.00335 0.72160 194. RY*( 3) C 14 0.00077 2.00331 195. RY*( 4) C 14 0.00049 0.75045 196. RY*( 5) C 14 0.00035 1.18738 197. RY*( 6) C 14 0.00014 2.46849 198. RY*( 7) C 14 0.00006 3.58756 199. RY*( 8) C 14 0.00002 2.73519 200. RY*( 9) C 14 0.00002 2.34492 201. RY*( 10) C 14 0.00000 1.75018 202. RY*( 1) C 15 0.00513 1.32140 203. RY*( 2) C 15 0.00329 0.81982 204. RY*( 3) C 15 0.00081 0.70329 205. RY*( 4) C 15 0.00064 1.98349 206. RY*( 5) C 15 0.00049 1.15324 207. RY*( 6) C 15 0.00012 2.44376 208. RY*( 7) C 15 0.00005 1.95076 209. RY*( 8) C 15 0.00005 3.47352 210. RY*( 9) C 15 0.00002 2.68496 211. RY*( 10) C 15 0.00003 2.54815 212. RY*( 1) H 16 0.00146 0.61122 213. RY*( 1) H 17 0.00095 0.59162 214. RY*( 1) H 18 0.00097 0.59221 215. RY*( 1) H 19 0.00097 0.59174 216. RY*( 1) H 20 0.00118 0.66621 217. RY*( 1) H 21 0.00090 0.62775 218. RY*( 1) H 22 0.00207 0.70318 219. RY*( 1) C 23 0.00554 1.31383 220. RY*( 2) C 23 0.00459 1.03259 221. RY*( 3) C 23 0.00249 0.81051 222. RY*( 4) C 23 0.00074 1.96319 223. RY*( 5) C 23 0.00067 1.10433 224. RY*( 6) C 23 0.00025 2.28858 225. RY*( 7) C 23 0.00018 2.12976 226. RY*( 8) C 23 0.00009 3.22312 227. RY*( 9) C 23 0.00006 2.97592 228. RY*( 10) C 23 0.00002 2.63713 229. RY*( 1) C 24 0.00531 1.31651 230. RY*( 2) C 24 0.00275 0.76516 231. RY*( 3) C 24 0.00073 1.71496 232. RY*( 4) C 24 0.00060 0.96279 233. RY*( 5) C 24 0.00034 1.18546 234. RY*( 6) C 24 0.00012 2.41226 235. RY*( 7) C 24 0.00006 3.34623 236. RY*( 8) C 24 0.00002 2.25318 237. RY*( 9) C 24 0.00001 2.91820 238. RY*( 10) C 24 0.00001 1.91288 239. RY*( 1) C 25 0.00526 1.29460 240. RY*( 2) C 25 0.00341 0.69918 241. RY*( 3) C 25 0.00066 1.76009 242. RY*( 4) C 25 0.00056 0.91998 243. RY*( 5) C 25 0.00036 1.19145 244. RY*( 6) C 25 0.00013 2.42505 245. RY*( 7) C 25 0.00005 3.39294 246. RY*( 8) C 25 0.00001 2.35856 247. RY*( 9) C 25 0.00001 1.95503 248. RY*( 10) C 25 0.00001 2.60646 249. RY*( 1) C 26 0.00510 1.30790 250. RY*( 2) C 26 0.00314 0.69440 251. RY*( 3) C 26 0.00065 1.90428 252. RY*( 4) C 26 0.00054 0.77865 253. RY*( 5) C 26 0.00030 1.20161 254. RY*( 6) C 26 0.00014 2.42758 255. RY*( 7) C 26 0.00006 3.37318 256. RY*( 8) C 26 0.00001 2.68328 257. RY*( 9) C 26 0.00001 1.94766 258. RY*( 10) C 26 0.00001 2.27519 259. RY*( 1) C 27 0.00522 1.30047 260. RY*( 2) C 27 0.00340 0.70054 261. RY*( 3) C 27 0.00066 1.88908 262. RY*( 4) C 27 0.00051 0.80461 263. RY*( 5) C 27 0.00036 1.19793 264. RY*( 6) C 27 0.00014 2.42745 265. RY*( 7) C 27 0.00005 3.37823 266. RY*( 8) C 27 0.00001 2.32783 267. RY*( 9) C 27 0.00001 2.71260 268. RY*( 10) C 27 0.00000 1.88335 269. RY*( 1) C 28 0.00549 1.30396 270. RY*( 2) C 28 0.00295 0.78031 271. RY*( 3) C 28 0.00072 1.51568 272. RY*( 4) C 28 0.00054 1.16590 273. RY*( 5) C 28 0.00037 1.14887 274. RY*( 6) C 28 0.00011 2.43759 275. RY*( 7) C 28 0.00006 3.33947 276. RY*( 8) C 28 0.00001 2.92334 277. RY*( 9) C 28 0.00002 2.00424 278. RY*( 10) C 28 0.00002 2.19321 279. RY*( 1) H 29 0.00124 0.58071 280. RY*( 1) H 30 0.00096 0.57066 281. RY*( 1) H 31 0.00094 0.56972 282. RY*( 1) H 32 0.00097 0.56879 283. RY*( 1) H 33 0.00121 0.58004 284. RY*( 1) H 34 0.00190 0.64519 285. RY*( 1) H 35 0.00182 0.64391 286. BD*( 1) C 1 - N 2 0.03385 0.34150 287. BD*( 1) C 1 - C 23 0.02944 0.40205 288. BD*( 1) C 1 - H 34 0.01550 0.40699 289. BD*( 1) C 1 - H 35 0.01903 0.39903 290. BD*( 1) N 2 - N 3 0.06933 0.33873 291. BD*( 1) N 2 - C 6 0.02788 0.44916 292. BD*( 1) N 3 - N 4 0.01236 0.56799 293. BD*( 2) N 3 - N 4 0.40340 -0.01376 296(v),104(g),93(g),94(g) 286(v),105(g) 294. BD*( 1) N 4 - C 5 0.03171 0.65112 295. BD*( 1) C 5 - C 6 0.03050 0.64584 296. BD*( 2) C 5 - C 6 0.28544 0.03994 293(v),299(v),301(v),125(g) 286(v),123(g) 297. BD*( 1) C 5 - C 8 0.04297 0.41837 298. BD*( 1) C 6 - H 7 0.01556 0.42325 299. BD*( 1) C 8 - O 9 0.02198 0.29919 300. BD*( 1) C 8 - H 21 0.01243 0.41035 301. BD*( 1) C 8 - H 22 0.02896 0.40675 302. BD*( 1) O 9 - C 10 0.03572 0.37690 303. BD*( 1) C 10 - C 11 0.03205 0.65538 304. BD*( 2) C 10 - C 11 0.38456 0.06844 314(v),309(v),164(g),154(g) 204(v),175(v) 305. BD*( 1) C 10 - C 15 0.02589 0.66048 306. BD*( 1) C 11 - C 12 0.01863 0.68550 307. BD*( 1) C 11 - H 20 0.01802 0.45781 308. BD*( 1) C 12 - C 13 0.02006 0.68671 309. BD*( 2) C 12 - C 13 0.34645 0.07765 314(v),304(v),184(g),175(g) 164(v) 310. BD*( 1) C 12 - H 19 0.01627 0.45870 311. BD*( 1) C 13 - C 14 0.02017 0.68683 312. BD*( 1) C 13 - H 18 0.01715 0.46216 313. BD*( 1) C 14 - C 15 0.01745 0.68641 314. BD*( 2) C 14 - C 15 0.33902 0.07679 309(v),304(v),195(g),204(g) 205(g) 315. BD*( 1) C 14 - H 17 0.01625 0.46132 316. BD*( 1) C 15 - H 16 0.01676 0.46128 317. BD*( 1) C 23 - C 24 0.02707 0.65159 318. BD*( 2) C 23 - C 24 0.35376 0.04890 323(v),328(v),286(v),231(g) 232(g),221(g),288(v),271(v) 319. BD*( 1) C 23 - C 28 0.02721 0.65310 320. BD*( 1) C 24 - C 25 0.01885 0.65646 321. BD*( 1) C 24 - H 33 0.01794 0.43113 322. BD*( 1) C 25 - C 26 0.01985 0.65730 323. BD*( 2) C 25 - C 26 0.32354 0.05073 328(v),318(v),242(g),252(g) 262(v),251(g),232(v) 324. BD*( 1) C 25 - H 32 0.01636 0.43595 325. BD*( 1) C 26 - C 27 0.01991 0.65829 326. BD*( 1) C 26 - H 31 0.01672 0.43965 327. BD*( 1) C 27 - C 28 0.01853 0.65999 328. BD*( 2) C 27 - C 28 0.31579 0.05174 323(v),318(v),272(g),262(g) 261(g),252(v) 329. BD*( 1) C 27 - H 30 0.01637 0.43954 330. BD*( 1) C 28 - H 29 0.01727 0.43841 ------------------------------- Total Lewis 136.13009 ( 97.2358%) Valence non-Lewis 3.61395 ( 2.5814%) Rydberg non-Lewis 0.25596 ( 0.1828%) ------------------------------- Total unit 1 140.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-48\SP\RB3LYP\6-31G(d)\C16H15N3O1\AVANAARTSEN\12-Apr -2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connecti vity\\C16H15ON3\\0,1\C\N,1,1.440031901\N,2,1.384070244,1,117.177591\N, 3,1.257742451,2,110.7392018,1,-128.5101222,0\C,4,1.262296093,3,110.730 5547,2,-0.10741805,0\C,2,1.368784735,3,101.4040236,4,0.04295184,0\H,6, 1.102189613,2,124.2635447,3,-178.719773,0\C,5,1.502845081,6,128.276281 4,2,-179.2100272,0\O,8,1.420506466,5,113.814619,6,-135.3156316,0\C,9,1 .376811299,8,120.3137857,5,-73.77908061,0\C,10,1.349364806,9,125.83427 51,8,-19.08759468,0\C,11,1.342819638,10,122.4087306,9,179.5562801,0\C, 12,1.340128134,11,120.1490059,10,-1.12428841,0\C,13,1.340144623,12,118 .9792498,11,-0.81321136,0\C,10,1.348485089,9,118.3596311,8,157.7100502 ,0\H,15,1.103787693,10,118.7298058,9,0.61048769,0\H,14,1.103645822,15, 120.0706781,10,-179.5421201,0\H,13,1.103521798,12,120.4800511,11,179.7 724714,0\H,12,1.104686142,11,120.234704,10,179.1067031,0\H,11,1.100424 623,10,121.2511483,9,-1.18188645,0\H,8,1.116182974,5,107.4491634,6,-17 .93841478,0\H,8,1.114096911,5,111.7008855,6,97.76932389,0\C,1,1.515039 024,2,112.5902873,3,-161.4877559,0\C,23,1.345717133,1,121.2711736,2,-1 05.930144,0\C,24,1.342464288,23,121.0865309,1,-177.45906,0\C,25,1.3414 9257,24,119.8794823,23,-0.4933004,0\C,26,1.34119592,25,119.7002001,24, -0.12441326,0\C,23,1.345105303,1,120.4027495,2,75.92159733,0\H,28,1.10 3314646,23,119.9752284,1,-1.60866172,0\H,27,1.104129984,26,119.9450478 ,25,179.6559869,0\H,26,1.103713549,25,120.0392827,24,179.3994593,0\H,2 5,1.105047801,24,120.1944116,23,178.7772529,0\H,24,1.102920321,23,119. 7798777,1,1.68005805,0\H,1,1.114830687,2,109.1840787,3,-42.35304589,0\ H,1,1.115696024,2,109.5082417,3,73.08129512,0\\Version=ES64L-G16RevB.0 1\State=1-A\HF=-858.078095\RMSD=8.762e-09\Dipole=-1.2445098,-0.3018354 ,-1.4811595\Quadrupole=0.9422133,0.0727268,-1.0149401,-2.3157454,4.358 2768,1.1792376\PG=C01 [X(C16H15N3O1)]\\@ LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 6 minutes 51.1 seconds. Elapsed time: 0 days 0 hours 6 minutes 50.9 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 21:38:13 2019.