Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610692/Gau-3112.inp" -scrdir="/scratch/webmo-5066/610692/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3113. 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; -------- C12H10N4 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 N 7 B7 6 A6 1 D5 0 C 6 B8 1 A7 2 D6 0 N 9 B9 6 A8 1 D7 0 C 5 B10 4 A9 3 D8 0 N 11 B11 5 A10 4 D9 0 C 5 B12 4 A11 3 D10 0 N 13 B13 5 A12 4 D11 0 C 4 B14 3 A13 2 D12 0 H 15 B15 4 A14 3 D13 0 H 15 B16 4 A15 3 D14 0 H 15 B17 4 A16 3 D15 0 H 4 B18 3 A17 2 D16 0 H 3 B19 2 A18 1 D17 0 H 2 B20 3 A19 4 D18 0 C 1 B21 2 A20 3 D19 0 H 22 B22 1 A21 2 D20 0 H 22 B23 1 A22 2 D21 0 H 22 B24 1 A23 2 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.53331 B2 1.34243 B3 1.50884 B4 1.54903 B5 2.18313 B6 1.50975 B7 1.16153 B8 1.50888 B9 1.1612 B10 1.50113 B11 1.16068 B12 1.48999 B13 1.16105 B14 1.54082 B15 1.11363 B16 1.11295 B17 1.1149 B18 1.11762 B19 1.10384 B20 1.10569 B21 1.56495 B22 1.1087 B23 1.11578 B24 1.11493 B25 1.10969 A1 125.59869 A2 123.8396 A3 114.33018 A4 124.27164 A5 75.29477 A6 176.12921 A7 124.64869 A8 173.40888 A9 105.86804 A10 174.76307 A11 113.02621 A12 176.31974 A13 109.01273 A14 112.32395 A15 112.33365 A16 110.94903 A17 105.70567 A18 118.63245 A19 118.66621 A20 92.04986 A21 117.70585 A22 119.4064 A23 104.2808 A24 74.82771 D1 5.04615 D2 -40.06632 D3 -4.93074 D4 172.6025 D5 87.94704 D6 101.76786 D7 -86.32564 D8 179.17223 D9 -67.58579 D10 -63.62739 D11 -11.688 D12 89.03144 D13 169.14594 D14 -70.00477 D15 50.23207 D16 -156.21794 D17 -179.2375 D18 -177.20329 D19 92.39347 D20 -142.60421 D21 -10.76447 D22 103.74749 D23 -54.66152 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.533306 3 6 0 1.091550 0.000000 2.314741 4 6 0 2.501443 0.110233 1.788762 5 6 0 2.763563 -0.695229 0.491834 6 6 0 1.797416 0.155064 -1.229360 7 6 0 0.685589 -0.129569 -2.210260 8 7 0 -0.182035 -0.271187 -2.969420 9 6 0 2.466132 -1.006958 -1.921642 10 7 0 3.046815 -1.921323 -2.340139 11 6 0 4.197590 -0.436886 0.130992 12 7 0 5.278222 -0.136861 -0.167989 13 6 0 2.610999 -2.165637 0.678099 14 7 0 2.490387 -3.299501 0.896827 15 6 0 2.887232 1.599017 1.694937 16 1 0 3.973988 1.742836 1.498867 17 1 0 2.335483 2.128743 0.886470 18 1 0 2.667587 2.128738 2.651049 19 1 0 3.153372 -0.348069 2.572354 20 1 0 0.957721 -0.012893 3.410365 21 1 0 -0.995581 -0.038079 2.012800 22 6 0 -0.065313 -1.562579 -0.055977 23 1 0 0.509950 -2.074295 -0.853742 24 1 0 0.091784 -2.151307 0.878730 25 1 0 -1.125017 -1.784182 -0.322419 26 1 0 0.619476 0.873672 0.290430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533306 0.000000 3 C 2.559201 1.342432 0.000000 4 C 3.077180 2.516868 1.508842 0.000000 5 C 2.891803 3.034022 2.569429 1.549032 0.000000 6 C 2.183135 3.299557 3.617036 3.099471 2.149174 7 C 2.317773 3.808032 4.545022 4.398523 3.455323 8 N 2.987329 4.514557 5.442236 5.476023 4.564717 9 C 3.284582 4.362618 4.566222 3.875107 2.451633 10 N 4.295441 5.289436 5.402079 4.633840 3.098969 11 C 4.222297 4.447147 3.821926 2.434021 1.501127 12 N 5.282667 5.547320 4.869384 3.405940 2.659069 13 C 3.459352 3.498382 3.110837 2.534789 1.489989 14 N 4.230016 4.182564 3.854080 3.524479 2.649694 15 C 3.710226 3.304405 2.483040 1.540816 2.593515 16 H 4.590932 4.339498 3.465772 2.217616 2.902310 17 H 3.282051 3.225589 2.849364 2.217218 2.883368 18 H 4.321528 3.591224 2.669929 2.201251 3.556151 19 H 4.084350 3.338342 2.106805 1.117618 2.145003 20 H 3.542314 2.107308 1.103842 2.242283 3.499211 21 H 2.245884 1.105688 2.109202 3.507330 4.108083 22 C 1.564945 2.229740 3.065990 3.576255 3.009142 23 H 2.300353 3.203240 3.831481 3.964976 2.964991 24 H 2.325664 2.250559 2.773046 3.427707 3.067288 25 H 2.133758 2.809392 3.879573 4.604031 4.119452 26 H 1.109686 1.640669 2.254772 2.523814 2.664419 6 7 8 9 10 6 C 0.000000 7 C 1.509748 0.000000 8 N 2.669780 1.161530 0.000000 9 C 1.508884 2.005852 2.941426 0.000000 10 N 2.665748 2.966924 3.680274 1.161205 0.000000 11 C 2.821665 4.232027 5.368531 2.745220 3.103921 12 N 3.650717 5.026251 6.138442 3.426400 3.589111 13 C 3.112229 4.024350 4.969344 2.849943 3.059311 14 N 4.115204 4.791634 5.591100 3.633196 3.561873 15 C 3.438636 4.804769 5.888489 4.477508 5.357248 16 H 3.834280 5.298781 6.426073 4.640569 5.387363 17 H 2.943070 4.172752 5.192827 4.211316 5.226857 18 H 4.439612 5.714944 6.743119 5.548213 6.438848 19 H 4.067529 5.386194 6.468548 4.593738 5.159367 20 H 4.718088 5.628419 6.485941 5.629722 6.408956 21 H 4.283659 4.546310 5.053584 5.329354 6.231825 22 C 2.792291 2.694125 3.188961 3.193374 3.877039 23 H 2.601673 2.377594 2.864636 2.471086 2.944225 24 H 3.559856 3.739236 4.291630 3.845666 4.375639 25 H 3.622684 3.095155 3.191393 4.007237 4.636182 26 H 2.052730 2.695239 3.546794 3.440955 4.541351 11 12 13 14 15 11 C 0.000000 12 N 1.160676 0.000000 13 C 2.409394 3.456280 0.000000 14 N 3.419885 4.348350 1.161050 0.000000 15 C 2.882337 3.492935 3.909333 4.978950 0.000000 16 H 2.583073 2.830670 4.219900 5.290433 1.113627 17 H 3.258932 3.860642 4.308251 5.430463 1.112949 18 H 3.908199 4.460417 4.726244 5.707405 1.114898 19 H 2.656789 3.474057 2.680657 3.458018 2.152170 20 H 4.629343 5.611302 3.851352 4.412338 3.043676 21 H 5.537984 6.642755 4.394923 4.902473 4.225797 22 C 4.412990 5.531598 2.839928 3.233626 4.666789 23 H 4.153252 5.192333 2.601785 2.913375 5.063641 24 H 4.511762 5.661515 2.527233 2.659319 4.748227 25 H 5.509168 6.613545 3.886433 4.105350 5.622625 26 H 3.813907 4.789075 3.654292 4.613394 2.764324 16 17 18 19 20 16 H 0.000000 17 H 1.791271 0.000000 18 H 1.784132 1.795558 0.000000 19 H 2.489512 3.105760 2.525223 0.000000 20 H 3.979231 3.585370 2.843727 2.373918 0.000000 21 H 5.303998 4.130341 4.303632 4.197976 2.401918 22 C 5.446032 4.503098 5.331280 4.329329 3.932385 23 H 5.666111 4.901677 5.882554 4.658934 4.757362 24 H 5.533573 4.832502 5.300439 3.936159 3.425177 25 H 6.461949 5.361665 6.207761 5.361599 4.626980 26 H 3.669948 2.207974 3.367858 3.622218 3.261044 21 22 23 24 25 21 H 0.000000 22 C 2.733008 0.000000 23 H 3.824900 1.108697 0.000000 24 H 2.633288 1.115776 1.783887 0.000000 25 H 2.918711 1.114931 1.743441 1.748755 0.000000 26 H 2.531058 2.554262 3.164117 3.126508 3.237750 26 26 H 0.000000 Stoichiometry C12H10N4 Framework group C1[X(C12H10N4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001334 -1.706587 -0.378638 2 6 0 -0.203970 -2.519752 0.108221 3 6 0 -1.452668 -2.051094 0.260656 4 6 0 -1.881848 -0.659465 -0.134028 5 6 0 -0.845243 0.444551 0.191700 6 6 0 0.890403 0.360219 -1.072962 7 6 0 2.367565 0.053083 -1.018207 8 7 0 3.498399 -0.210335 -1.049484 9 6 0 1.290403 1.562884 -0.254227 10 7 0 1.474247 2.486362 0.425321 11 6 0 -1.449423 1.730587 -0.292510 12 7 0 -1.905601 2.687349 -0.765454 13 6 0 -0.593631 0.595028 1.652562 14 7 0 -0.456915 0.668839 2.803169 15 6 0 -2.345546 -0.674942 -1.603334 16 1 0 -2.853315 0.271790 -1.896650 17 1 0 -1.500788 -0.826820 -2.311835 18 1 0 -3.080914 -1.493959 -1.780650 19 1 0 -2.780305 -0.431450 0.490355 20 1 0 -2.233422 -2.737143 0.632447 21 1 0 0.005767 -3.569831 0.383699 22 6 0 1.412048 -1.333691 1.084686 23 1 0 1.812466 -0.315514 1.264107 24 1 0 0.709848 -1.553087 1.923575 25 1 0 2.284033 -1.993537 1.302215 26 1 0 0.229172 -1.580886 -1.165637 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6660165 0.5812598 0.4607905 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4173511460D+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 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.4173511460D+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 **** 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 0.4173511460D+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 **** 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 0.4173511460D+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 **** 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 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 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 26 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 260 symmetry adapted cartesian basis functions of A symmetry. There are 260 symmetry adapted basis functions of A symmetry. 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1009.6549468369 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 260 RedAO= T EigKep= 7.87D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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. EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -681.741737488 A.U. after 24 cycles NFock= 24 Conv=0.46D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.39082 -14.38115 -14.34393 -14.33808 -10.36234 Alpha occ. eigenvalues -- -10.31167 -10.28367 -10.28366 -10.27693 -10.27421 Alpha occ. eigenvalues -- -10.26086 -10.25889 -10.25041 -10.24906 -10.23785 Alpha occ. eigenvalues -- -10.22991 -0.96303 -0.94498 -0.93095 -0.90915 Alpha occ. eigenvalues -- -0.90798 -0.86572 -0.81399 -0.77594 -0.75960 Alpha occ. eigenvalues -- -0.71287 -0.66661 -0.61313 -0.58242 -0.56150 Alpha occ. eigenvalues -- -0.53484 -0.50815 -0.49611 -0.48215 -0.47470 Alpha occ. eigenvalues -- -0.46310 -0.44377 -0.43567 -0.41717 -0.41100 Alpha occ. eigenvalues -- -0.40868 -0.39889 -0.38644 -0.38532 -0.37785 Alpha occ. eigenvalues -- -0.37416 -0.37007 -0.36458 -0.36200 -0.34400 Alpha occ. eigenvalues -- -0.33915 -0.31450 -0.30485 -0.29583 -0.24298 Alpha virt. eigenvalues -- -0.20120 -0.12702 -0.04007 -0.02889 -0.00947 Alpha virt. eigenvalues -- 0.00159 0.01271 0.02074 0.03533 0.03659 Alpha virt. eigenvalues -- 0.06544 0.08265 0.09395 0.09996 0.10555 Alpha virt. eigenvalues -- 0.11292 0.12212 0.12852 0.13161 0.14177 Alpha virt. eigenvalues -- 0.14577 0.15238 0.16006 0.16496 0.19191 Alpha virt. eigenvalues -- 0.20121 0.20601 0.21913 0.24369 0.29943 Alpha virt. eigenvalues -- 0.32644 0.35062 0.36397 0.38787 0.40650 Alpha virt. eigenvalues -- 0.45121 0.47371 0.48023 0.49349 0.51653 Alpha virt. eigenvalues -- 0.51964 0.52448 0.53924 0.54545 0.55253 Alpha virt. eigenvalues -- 0.57118 0.57922 0.58411 0.59312 0.60760 Alpha virt. eigenvalues -- 0.61554 0.62793 0.62851 0.65116 0.65845 Alpha virt. eigenvalues -- 0.66688 0.67019 0.68523 0.68855 0.70360 Alpha virt. eigenvalues -- 0.72621 0.73328 0.74137 0.75159 0.76222 Alpha virt. eigenvalues -- 0.76979 0.77935 0.78390 0.79477 0.80527 Alpha virt. eigenvalues -- 0.81481 0.81932 0.82817 0.83581 0.84361 Alpha virt. eigenvalues -- 0.84870 0.85785 0.86052 0.87213 0.87669 Alpha virt. eigenvalues -- 0.88812 0.89866 0.90911 0.93135 0.94270 Alpha virt. eigenvalues -- 0.94929 0.95833 0.97100 0.98899 0.99146 Alpha virt. eigenvalues -- 1.01363 1.02575 1.05142 1.07754 1.10529 Alpha virt. eigenvalues -- 1.13366 1.14359 1.15750 1.20033 1.22991 Alpha virt. eigenvalues -- 1.25692 1.28227 1.30697 1.34393 1.35591 Alpha virt. eigenvalues -- 1.38369 1.39469 1.43412 1.46834 1.48039 Alpha virt. eigenvalues -- 1.48548 1.50196 1.50820 1.53488 1.55655 Alpha virt. eigenvalues -- 1.56822 1.57540 1.58279 1.61174 1.62124 Alpha virt. eigenvalues -- 1.64062 1.64876 1.67485 1.69364 1.69820 Alpha virt. eigenvalues -- 1.70500 1.73304 1.75551 1.76506 1.77382 Alpha virt. eigenvalues -- 1.78560 1.79555 1.82466 1.84725 1.86411 Alpha virt. eigenvalues -- 1.88584 1.89229 1.91630 1.93482 1.94141 Alpha virt. eigenvalues -- 1.94981 1.95672 1.97610 1.98251 2.00417 Alpha virt. eigenvalues -- 2.01207 2.02003 2.02553 2.03373 2.05770 Alpha virt. eigenvalues -- 2.06222 2.06970 2.09595 2.10302 2.13793 Alpha virt. eigenvalues -- 2.14540 2.16765 2.19715 2.20776 2.24622 Alpha virt. eigenvalues -- 2.27197 2.30573 2.33611 2.34341 2.37000 Alpha virt. eigenvalues -- 2.40677 2.47615 2.49053 2.56796 2.57436 Alpha virt. eigenvalues -- 2.60401 2.63902 2.71278 2.72049 2.72880 Alpha virt. eigenvalues -- 2.74337 2.75325 2.75838 2.76173 2.77228 Alpha virt. eigenvalues -- 2.78032 2.79569 2.81818 2.88343 2.97586 Alpha virt. eigenvalues -- 3.15835 3.18667 3.28225 3.32349 4.01663 Alpha virt. eigenvalues -- 4.03784 4.06964 4.09767 4.13227 4.14637 Alpha virt. eigenvalues -- 4.23003 4.25513 4.26962 4.33582 4.39439 Alpha virt. eigenvalues -- 4.42968 4.49133 4.58318 4.76200 4.90785 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.39082 -14.38115 -14.34393 -14.33808 -10.36234 1 1 C 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 2 2S 0.00000 -0.00001 -0.00001 -0.00003 -0.00014 3 2PX 0.00001 0.00001 0.00001 0.00000 0.00009 4 2PY -0.00000 -0.00000 0.00001 0.00000 -0.00005 5 2PZ 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 6 3S -0.00000 0.00002 0.00012 0.00016 0.00053 7 3PX -0.00003 -0.00002 -0.00008 -0.00003 -0.00003 8 3PY -0.00001 -0.00001 -0.00009 0.00004 -0.00006 9 3PZ -0.00003 0.00000 0.00007 0.00005 0.00006 10 4XX -0.00000 -0.00000 0.00002 -0.00000 -0.00009 11 4YY -0.00000 -0.00001 -0.00000 0.00001 -0.00017 12 4ZZ -0.00001 -0.00000 0.00000 -0.00000 -0.00005 13 4XY 0.00000 0.00000 -0.00000 0.00000 0.00003 14 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00002 15 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00001 16 2 C 1S -0.00000 -0.00000 0.00000 0.00000 -0.00005 17 2S -0.00001 -0.00000 0.00002 0.00001 -0.00012 18 2PX 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 19 2PY -0.00001 -0.00001 0.00000 0.00000 -0.00011 20 2PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 21 3S 0.00007 -0.00001 -0.00011 -0.00009 0.00111 22 3PX -0.00004 -0.00000 -0.00011 0.00001 -0.00027 23 3PY 0.00003 0.00002 -0.00005 -0.00006 0.00087 24 3PZ 0.00002 0.00000 0.00004 0.00001 0.00005 25 4XX -0.00000 -0.00000 0.00000 -0.00000 -0.00003 26 4YY -0.00001 -0.00001 0.00000 -0.00000 -0.00009 27 4ZZ -0.00001 -0.00000 0.00001 0.00001 -0.00007 28 4XY -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 29 4XZ -0.00000 -0.00000 0.00000 0.00000 -0.00001 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 31 3 C 1S -0.00000 -0.00000 0.00000 0.00000 0.00003 32 2S -0.00001 -0.00000 0.00000 0.00000 0.00013 33 2PX -0.00000 -0.00000 0.00000 0.00000 0.00002 34 2PY -0.00001 -0.00000 0.00000 0.00000 -0.00004 35 2PZ -0.00000 0.00000 -0.00000 0.00000 0.00004 36 3S 0.00003 -0.00008 -0.00002 0.00003 -0.00173 37 3PX -0.00004 0.00001 -0.00005 0.00003 -0.00089 38 3PY 0.00005 -0.00005 0.00004 -0.00001 -0.00083 39 3PZ 0.00001 -0.00001 -0.00000 -0.00001 -0.00010 40 4XX -0.00001 0.00000 -0.00000 0.00000 0.00005 41 4YY -0.00001 -0.00000 0.00000 -0.00000 -0.00002 42 4ZZ -0.00001 -0.00000 0.00000 0.00000 0.00006 43 4XY -0.00000 0.00000 0.00000 0.00000 0.00003 44 4XZ 0.00000 0.00000 -0.00000 -0.00000 0.00005 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00102 47 2S 0.00001 0.00000 0.00000 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0.00000 -0.00000 0.12790 246 3PZ 0.00000 0.07487 0.00000 0.00000 0.00000 247 4XX 0.00000 0.00000 -0.00208 0.00000 0.00000 248 4YY 0.00000 0.00000 -0.00020 0.00000 0.00000 249 4ZZ 0.00000 0.00000 0.00074 0.00000 0.00000 250 4XY 0.00000 0.00000 -0.00000 0.00000 0.00000 251 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 252 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 253 23 H 1S 0.08197 0.00100 0.04289 0.00833 0.06263 254 2S 0.04110 0.00037 -0.00004 0.00764 0.04560 255 24 H 1S 0.00426 0.04424 0.05134 0.03332 0.00393 256 2S 0.00273 0.02316 0.02003 0.02826 0.00369 257 25 H 1S 0.03326 0.00342 0.02702 0.04230 0.02656 258 2S 0.01947 0.00179 -0.01095 0.04020 0.02301 259 26 H 1S -0.00000 -0.00016 -0.00109 -0.00103 -0.00001 260 2S 0.00004 -0.00348 -0.00026 -0.00169 0.00029 246 247 248 249 250 246 3PZ 0.05989 247 4XX 0.00000 0.00088 248 4YY 0.00000 0.00009 0.00125 249 4ZZ 0.00000 -0.00013 -0.00028 0.00150 250 4XY 0.00000 0.00000 -0.00000 -0.00000 0.00137 251 4XZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 252 4YZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 253 23 H 1S 0.00034 -0.00050 0.00469 -0.00102 0.00164 254 2S -0.00017 -0.00055 0.00384 -0.00219 0.00032 255 24 H 1S 0.02582 0.00041 -0.00089 0.00163 0.00022 256 2S 0.01669 0.00028 -0.00227 0.00231 0.00003 257 25 H 1S 0.00269 0.00217 0.00069 -0.00102 0.00345 258 2S 0.00202 0.00251 0.00090 -0.00251 0.00070 259 26 H 1S -0.00284 0.00000 0.00000 0.00000 -0.00000 260 2S -0.00678 0.00002 -0.00000 0.00004 -0.00001 251 252 253 254 255 251 4XZ 0.00123 252 4YZ -0.00000 0.00073 253 23 H 1S 0.00010 0.00032 0.20728 254 2S 0.00002 0.00010 0.08545 0.11334 255 24 H 1S 0.00354 0.00047 -0.00054 -0.00671 0.20793 256 2S 0.00075 0.00009 -0.00746 -0.01587 0.09187 257 25 H 1S 0.00032 0.00021 -0.00026 -0.00412 -0.00043 258 2S 0.00009 0.00005 -0.00474 -0.01040 -0.00664 259 26 H 1S -0.00000 -0.00000 0.00000 -0.00004 0.00000 260 2S -0.00011 -0.00002 -0.00002 -0.00045 0.00020 256 257 258 259 260 256 2S 0.12111 257 25 H 1S -0.00615 0.20708 258 2S -0.01529 0.09623 0.12069 259 26 H 1S 0.00020 0.00000 0.00010 0.19493 260 2S 0.00210 0.00011 0.00071 0.07003 0.09661 Gross orbital populations: 1 1 1 C 1S 1.99281 2 2S 0.74078 3 2PX 0.65109 4 2PY 0.48124 5 2PZ 0.73528 6 3S 0.73802 7 3PX 0.25339 8 3PY 0.23606 9 3PZ 0.24279 10 4XX -0.00220 11 4YY -0.01743 12 4ZZ 0.00803 13 4XY 0.00787 14 4XZ 0.01294 15 4YZ 0.00536 16 2 C 1S 1.99226 17 2S 0.70452 18 2PX 0.74745 19 2PY 0.70821 20 2PZ 0.58231 21 3S 0.61553 22 3PX 0.20738 23 3PY 0.32587 24 3PZ 0.40765 25 4XX 0.00080 26 4YY 0.00726 27 4ZZ -0.02108 28 4XY 0.01051 29 4XZ 0.00942 30 4YZ 0.00438 31 3 C 1S 1.99203 32 2S 0.70448 33 2PX 0.73690 34 2PY 0.70401 35 2PZ 0.61369 36 3S 0.49522 37 3PX 0.19207 38 3PY 0.20892 39 3PZ 0.39766 40 4XX 0.00450 41 4YY 0.00078 42 4ZZ -0.02081 43 4XY 0.01259 44 4XZ 0.00630 45 4YZ 0.00462 46 4 C 1S 1.99247 47 2S 0.68282 48 2PX 0.68126 49 2PY 0.68098 50 2PZ 0.71782 51 3S 0.59942 52 3PX 0.28568 53 3PY 0.23814 54 3PZ 0.27540 55 4XX -0.00107 56 4YY -0.00213 57 4ZZ -0.00143 58 4XY 0.01003 59 4XZ 0.01100 60 4YZ 0.00810 61 5 C 1S 1.99340 62 2S 0.70950 63 2PX 0.58211 64 2PY 0.69821 65 2PZ 0.63068 66 3S 0.68637 67 3PX 0.31777 68 3PY 0.23713 69 3PZ 0.20212 70 4XX -0.01194 71 4YY -0.00307 72 4ZZ -0.00229 73 4XY 0.01067 74 4XZ 0.00710 75 4YZ 0.00790 76 6 C 1S 1.99357 77 2S 0.76983 78 2PX 0.60428 79 2PY 0.53237 80 2PZ 0.58647 81 3S 0.84427 82 3PX 0.17556 83 3PY 0.17859 84 3PZ 0.41383 85 4XX -0.00017 86 4YY -0.00675 87 4ZZ -0.02238 88 4XY 0.00759 89 4XZ 0.00737 90 4YZ 0.00819 91 7 C 1S 1.99254 92 2S 0.72846 93 2PX 0.78542 94 2PY 0.59317 95 2PZ 0.60053 96 3S 0.37545 97 3PX -0.03885 98 3PY 0.27989 99 3PZ 0.34090 100 4XX 0.01623 101 4YY -0.02206 102 4ZZ -0.02769 103 4XY 0.01614 104 4XZ 0.01807 105 4YZ 0.00207 106 8 N 1S 1.99284 107 2S 0.84602 108 2PX 0.91407 109 2PY 0.66291 110 2PZ 0.68401 111 3S 1.15733 112 3PX 0.43844 113 3PY 0.40250 114 3PZ 0.42087 115 4XX -0.01091 116 4YY -0.01945 117 4ZZ -0.02078 118 4XY 0.01319 119 4XZ 0.01293 120 4YZ 0.00068 121 9 C 1S 1.99239 122 2S 0.72990 123 2PX 0.59817 124 2PY 0.72500 125 2PZ 0.67112 126 3S 0.39051 127 3PX 0.29798 128 3PY 0.06743 129 3PZ 0.23280 130 4XX -0.02192 131 4YY 0.00606 132 4ZZ -0.01176 133 4XY 0.01316 134 4XZ 0.00758 135 4YZ 0.01110 136 10 N 1S 1.99284 137 2S 0.84410 138 2PX 0.69944 139 2PY 0.83565 140 2PZ 0.72680 141 3S 1.16235 142 3PX 0.42358 143 3PY 0.41200 144 3PZ 0.40445 145 4XX -0.02038 146 4YY -0.01322 147 4ZZ -0.01578 148 4XY 0.00912 149 4XZ 0.00479 150 4YZ 0.01094 151 11 C 1S 1.99223 152 2S 0.72818 153 2PX 0.63218 154 2PY 0.73556 155 2PZ 0.63218 156 3S 0.32599 157 3PX 0.26185 158 3PY 0.01987 159 3PZ 0.25298 160 4XX -0.01870 161 4YY 0.00615 162 4ZZ -0.02032 163 4XY 0.00952 164 4XZ 0.00412 165 4YZ 0.00881 166 12 N 1S 1.99289 167 2S 0.85602 168 2PX 0.69516 169 2PY 0.85549 170 2PZ 0.68784 171 3S 1.16390 172 3PX 0.39734 173 3PY 0.41156 174 3PZ 0.39240 175 4XX -0.01807 176 4YY -0.01231 177 4ZZ -0.01762 178 4XY 0.01054 179 4XZ 0.00408 180 4YZ 0.01056 181 13 C 1S 1.99225 182 2S 0.72855 183 2PX 0.61331 184 2PY 0.59705 185 2PZ 0.79024 186 3S 0.33903 187 3PX 0.31292 188 3PY 0.31411 189 3PZ -0.10609 190 4XX -0.02575 191 4YY -0.02666 192 4ZZ 0.01651 193 4XY 0.00069 194 4XZ 0.01193 195 4YZ 0.01367 196 14 N 1S 1.99289 197 2S 0.85482 198 2PX 0.63270 199 2PY 0.66851 200 2PZ 0.93874 201 3S 1.16707 202 3PX 0.37822 203 3PY 0.39757 204 3PZ 0.42405 205 4XX -0.01977 206 4YY -0.02071 207 4ZZ -0.01044 208 4XY 0.00032 209 4XZ 0.01363 210 4YZ 0.01390 211 15 C 1S 1.99196 212 2S 0.67428 213 2PX 0.71152 214 2PY 0.72415 215 2PZ 0.66770 216 3S 0.66587 217 3PX 0.36705 218 3PY 0.38063 219 3PZ 0.25651 220 4XX 0.00162 221 4YY 0.00429 222 4ZZ -0.00170 223 4XY 0.00924 224 4XZ 0.00911 225 4YZ 0.00356 226 16 H 1S 0.51485 227 2S 0.29205 228 17 H 1S 0.51779 229 2S 0.29636 230 18 H 1S 0.51696 231 2S 0.31507 232 19 H 1S 0.51796 233 2S 0.28641 234 20 H 1S 0.52072 235 2S 0.31104 236 21 H 1S 0.50991 237 2S 0.28766 238 22 C 1S 1.99212 239 2S 0.67868 240 2PX 0.73149 241 2PY 0.73759 242 2PZ 0.60614 243 3S 0.70036 244 3PX 0.36568 245 3PY 0.41024 246 3PZ 0.24881 247 4XX -0.00087 248 4YY 0.00459 249 4ZZ 0.00420 250 4XY 0.00905 251 4XZ 0.00925 252 4YZ 0.00527 253 23 H 1S 0.51153 254 2S 0.25271 255 24 H 1S 0.51099 256 2S 0.27210 257 25 H 1S 0.50962 258 2S 0.27800 259 26 H 1S 0.47066 260 2S 0.21625 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.408799 0.186179 -0.063751 -0.008574 0.027625 0.019126 2 C 0.186179 5.464521 0.581292 -0.048315 -0.004809 -0.010225 3 C -0.063751 0.581292 4.967246 0.379407 -0.047405 0.000012 4 C -0.008574 -0.048315 0.379407 5.049672 0.343341 -0.024250 5 C 0.027625 -0.004809 -0.047405 0.343341 5.307300 0.186402 6 C 0.019126 -0.010225 0.000012 -0.024250 0.186402 5.666497 7 C -0.046638 0.008788 -0.000222 0.000299 -0.010520 0.207763 8 N -0.003183 0.000828 -0.000008 -0.000000 -0.000008 -0.066110 9 C -0.008488 0.000245 0.000150 0.004301 -0.019916 0.238874 10 N -0.000497 0.000006 0.000013 0.000294 -0.007257 -0.065989 11 C 0.000865 0.000714 0.003931 -0.049537 0.277581 -0.030383 12 N 0.000003 0.000006 -0.000042 -0.003114 -0.068557 -0.002314 13 C -0.003830 -0.001912 0.003191 -0.057627 0.257815 -0.016789 14 N 0.000343 -0.000375 0.000063 -0.003270 -0.067403 -0.000244 15 C -0.002243 -0.006834 -0.054870 0.355302 -0.044592 -0.002159 16 H -0.000019 0.000122 0.005297 -0.026795 -0.005009 -0.000092 17 H -0.003332 0.002284 -0.004401 -0.033839 -0.004710 0.007798 18 H 0.000057 -0.000173 -0.002255 -0.029596 0.004530 0.000127 19 H 0.000793 0.006422 -0.035887 0.362523 -0.035415 0.001192 20 H 0.004044 -0.030244 0.362607 -0.040204 0.003798 -0.000002 21 H -0.027850 0.339277 -0.025537 0.004254 0.000279 0.000290 22 C 0.358158 -0.106049 -0.014763 -0.000753 -0.007740 -0.009438 23 H -0.031845 0.007411 0.001009 -0.000019 -0.007967 -0.014160 24 H -0.034318 -0.014603 0.001174 0.000933 -0.004032 -0.000819 25 H -0.032537 0.002593 0.000246 -0.000041 0.000892 0.002387 26 H 0.347143 -0.074658 -0.003522 0.004087 -0.008547 0.005111 7 8 9 10 11 12 1 C -0.046638 -0.003183 -0.008488 -0.000497 0.000865 0.000003 2 C 0.008788 0.000828 0.000245 0.000006 0.000714 0.000006 3 C -0.000222 -0.000008 0.000150 0.000013 0.003931 -0.000042 4 C 0.000299 -0.000000 0.004301 0.000294 -0.049537 -0.003114 5 C -0.010520 -0.000008 -0.019916 -0.007257 0.277581 -0.068557 6 C 0.207763 -0.066110 0.238874 -0.065989 -0.030383 -0.002314 7 C 4.830297 0.815013 -0.096659 -0.013496 0.001213 0.000022 8 N 0.815013 6.769868 -0.015566 -0.002068 -0.000013 -0.000000 9 C -0.096659 -0.015566 4.872056 0.755285 -0.005609 -0.002142 10 N -0.013496 -0.002068 0.755285 6.807813 -0.001430 -0.002517 11 C 0.001213 -0.000013 -0.005609 -0.001430 4.654479 0.787173 12 N 0.000022 -0.000000 -0.002142 -0.002517 0.787173 6.724564 13 C 0.000067 -0.000035 -0.013281 0.004384 -0.062164 -0.002496 14 N 0.000037 0.000000 -0.002914 -0.002363 -0.002464 -0.000080 15 C 0.000058 0.000001 0.000222 0.000001 -0.007908 -0.003221 16 H 0.000004 0.000000 -0.000022 0.000001 0.008552 0.002451 17 H -0.000020 -0.000000 -0.000179 -0.000000 -0.000578 -0.000018 18 H -0.000001 -0.000000 -0.000001 0.000000 0.000202 0.000070 19 H -0.000003 0.000000 -0.000131 -0.000012 -0.003475 0.000001 20 H 0.000002 -0.000000 -0.000001 0.000000 -0.000132 -0.000000 21 H -0.000116 -0.000021 -0.000009 -0.000000 0.000007 0.000000 22 C -0.017331 -0.005406 -0.005500 -0.002239 0.000063 -0.000003 23 H -0.004142 0.002500 0.007972 0.006780 -0.000122 -0.000002 24 H 0.000902 0.000223 0.000539 0.000061 0.000051 -0.000000 25 H 0.001375 -0.000571 0.000004 -0.000037 0.000001 0.000000 26 H -0.016424 -0.000799 0.000303 -0.000051 -0.000434 -0.000007 13 14 15 16 17 18 1 C -0.003830 0.000343 -0.002243 -0.000019 -0.003332 0.000057 2 C -0.001912 -0.000375 -0.006834 0.000122 0.002284 -0.000173 3 C 0.003191 0.000063 -0.054870 0.005297 -0.004401 -0.002255 4 C -0.057627 -0.003270 0.355302 -0.026795 -0.033839 -0.029596 5 C 0.257815 -0.067403 -0.044592 -0.005009 -0.004710 0.004530 6 C -0.016789 -0.000244 -0.002159 -0.000092 0.007798 0.000127 7 C 0.000067 0.000037 0.000058 0.000004 -0.000020 -0.000001 8 N -0.000035 0.000000 0.000001 0.000000 -0.000000 -0.000000 9 C -0.013281 -0.002914 0.000222 -0.000022 -0.000179 -0.000001 10 N 0.004384 -0.002363 0.000001 0.000001 -0.000000 0.000000 11 C -0.062164 -0.002464 -0.007908 0.008552 -0.000578 0.000202 12 N -0.002496 -0.000080 -0.003221 0.002451 -0.000018 0.000070 13 C 4.703529 0.757555 0.004103 0.000004 0.000047 -0.000087 14 N 0.757555 6.757393 -0.000037 0.000001 -0.000000 -0.000000 15 C 0.004103 -0.000037 5.163575 0.361275 0.369926 0.366453 16 H 0.000004 0.000001 0.361275 0.513602 -0.023254 -0.026195 17 H 0.000047 -0.000000 0.369926 -0.023254 0.518243 -0.026042 18 H -0.000087 -0.000000 0.366453 -0.026195 -0.026042 0.547047 19 H -0.005237 0.000495 -0.041273 -0.002623 0.004262 -0.002952 20 H 0.000064 0.000016 0.001007 -0.000145 -0.000127 0.001328 21 H -0.000104 -0.000001 -0.000116 0.000004 -0.000046 -0.000035 22 C -0.007770 -0.007952 -0.000045 0.000006 0.000031 -0.000001 23 H 0.005233 0.000103 0.000021 -0.000001 0.000003 0.000000 24 H 0.006548 0.002340 0.000028 0.000001 -0.000008 -0.000000 25 H 0.000290 0.000247 -0.000001 -0.000000 -0.000000 -0.000000 26 H 0.000258 -0.000012 0.007099 -0.000264 0.008119 -0.000446 19 20 21 22 23 24 1 C 0.000793 0.004044 -0.027850 0.358158 -0.031845 -0.034318 2 C 0.006422 -0.030244 0.339277 -0.106049 0.007411 -0.014603 3 C -0.035887 0.362607 -0.025537 -0.014763 0.001009 0.001174 4 C 0.362523 -0.040204 0.004254 -0.000753 -0.000019 0.000933 5 C -0.035415 0.003798 0.000279 -0.007740 -0.007967 -0.004032 6 C 0.001192 -0.000002 0.000290 -0.009438 -0.014160 -0.000819 7 C -0.000003 0.000002 -0.000116 -0.017331 -0.004142 0.000902 8 N 0.000000 -0.000000 -0.000021 -0.005406 0.002500 0.000223 9 C -0.000131 -0.000001 -0.000009 -0.005500 0.007972 0.000539 10 N -0.000012 0.000000 -0.000000 -0.002239 0.006780 0.000061 11 C -0.003475 -0.000132 0.000007 0.000063 -0.000122 0.000051 12 N 0.000001 -0.000000 0.000000 -0.000003 -0.000002 -0.000000 13 C -0.005237 0.000064 -0.000104 -0.007770 0.005233 0.006548 14 N 0.000495 0.000016 -0.000001 -0.007952 0.000103 0.002340 15 C -0.041273 0.001007 -0.000116 -0.000045 0.000021 0.000028 16 H -0.002623 -0.000145 0.000004 0.000006 -0.000001 0.000001 17 H 0.004262 -0.000127 -0.000046 0.000031 0.000003 -0.000008 18 H -0.002952 0.001328 -0.000035 -0.000001 0.000000 -0.000000 19 H 0.560096 -0.004307 -0.000069 0.000032 -0.000031 -0.000214 20 H -0.004307 0.542541 -0.007236 -0.000153 0.000009 -0.000532 21 H -0.000069 -0.007236 0.509756 -0.001327 -0.000242 0.002202 22 C 0.000032 -0.000153 -0.001327 5.292255 0.350831 0.366434 23 H -0.000031 0.000009 -0.000242 0.350831 0.491513 -0.030587 24 H -0.000214 -0.000532 0.002202 0.366434 -0.030587 0.512775 25 H 0.000004 0.000009 0.000321 0.339308 -0.019520 -0.028503 26 H 0.000171 -0.000581 0.003890 -0.018042 -0.000508 0.002496 25 26 1 C -0.032537 0.347143 2 C 0.002593 -0.074658 3 C 0.000246 -0.003522 4 C -0.000041 0.004087 5 C 0.000892 -0.008547 6 C 0.002387 0.005111 7 C 0.001375 -0.016424 8 N -0.000571 -0.000799 9 C 0.000004 0.000303 10 N -0.000037 -0.000051 11 C 0.000001 -0.000434 12 N 0.000000 -0.000007 13 C 0.000290 0.000258 14 N 0.000247 -0.000012 15 C -0.000001 0.007099 16 H -0.000000 -0.000264 17 H -0.000000 0.008119 18 H -0.000000 -0.000446 19 H 0.000004 0.000171 20 H 0.000009 -0.000581 21 H 0.000321 0.003890 22 C 0.339308 -0.018042 23 H -0.019520 -0.000508 24 H -0.028503 0.002496 25 H 0.520232 0.000920 26 H 0.000920 0.431605 Mulliken charges: 1 1 C -0.086030 2 C -0.302490 3 C -0.052974 4 C -0.178480 5 C -0.065676 6 C -0.092609 7 C 0.339732 8 N -0.494645 9 C 0.290467 10 N -0.476683 11 C 0.429415 12 N -0.429779 13 C 0.428244 14 N -0.431480 15 C -0.465772 16 H 0.193099 17 H 0.185844 18 H 0.167971 19 H 0.195638 20 H 0.168243 21 H 0.202431 22 C -0.502608 23 H 0.235760 24 H 0.216911 25 H 0.212380 26 H 0.313090 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.227059 2 C -0.100059 3 C 0.115270 4 C 0.017158 5 C -0.065676 6 C -0.092609 7 C 0.339732 8 N -0.494645 9 C 0.290467 10 N -0.476683 11 C 0.429415 12 N -0.429779 13 C 0.428244 14 N -0.431480 15 C 0.081141 22 C 0.162444 Electronic spatial extent (au): = 2828.5108 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0323 Y= -8.4294 Z= 0.0505 Tot= 9.8174 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.2102 YY= -97.9202 ZZ= -101.3781 XY= 1.6874 XZ= 4.8171 YZ= -2.9515 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3740 YY= 2.9159 ZZ= -0.5420 XY= 1.6874 XZ= 4.8171 YZ= -2.9515 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -81.8074 YYY= -77.0392 ZZZ= -21.5169 XYY= 2.4925 XXY= -20.9533 XXZ= 21.9349 XZZ= -2.8986 YZZ= -13.2768 YYZ= 6.6682 XYZ= -13.2732 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1893.4637 YYYY= -1433.9154 ZZZZ= -895.1468 XXXY= 50.0007 XXXZ= 76.8060 YYYX= 11.4535 YYYZ= -15.4457 ZZZX= 33.2285 ZZZY= -19.4572 XXYY= -542.4337 XXZZ= -419.1570 YYZZ= -371.5291 XXYZ= -11.5039 YYXZ= -24.5616 ZZXY= 5.1278 N-N= 1.009654946837D+03 E-N=-3.599060961471D+03 KE= 6.754102550867D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.390820 21.962902 2 O -14.381154 21.962987 3 O -14.343927 21.962231 4 O -14.338084 21.962095 5 O -10.362345 15.899321 6 O -10.311665 15.889868 7 O -10.283666 15.876638 8 O -10.283659 15.897936 9 O -10.276925 15.888736 10 O -10.274208 15.876533 11 O -10.260859 15.880748 12 O -10.258890 15.885122 13 O -10.250408 15.877832 14 O -10.249063 15.882574 15 O -10.237855 15.875965 16 O -10.229913 15.883791 17 O -0.963030 2.061179 18 O -0.944978 2.275347 19 O -0.930952 2.056775 20 O -0.909149 1.654493 21 O -0.907978 2.228988 22 O -0.865723 1.547295 23 O -0.813986 1.579392 24 O -0.775944 1.603932 25 O -0.759604 1.480059 26 O -0.712875 1.337047 27 O -0.666605 1.387765 28 O -0.613129 1.477538 29 O -0.582415 1.305930 30 O -0.561499 1.107789 31 O -0.534838 1.366152 32 O -0.508155 1.181283 33 O -0.496114 1.163452 34 O -0.482154 1.087623 35 O -0.474696 1.125891 36 O -0.463097 1.189824 37 O -0.443768 1.198436 38 O -0.435671 1.290919 39 O -0.417165 1.241006 40 O -0.411001 1.315305 41 O -0.408680 1.896178 42 O -0.398888 1.935876 43 O -0.386438 1.377813 44 O -0.385317 1.440854 45 O -0.377848 1.492988 46 O -0.374162 1.682248 47 O -0.370072 1.755063 48 O -0.364580 1.569089 49 O -0.362001 1.820429 50 O -0.343997 1.492567 51 O -0.339153 1.447555 52 O -0.314504 1.591460 53 O -0.304854 1.646687 54 O -0.295834 1.339072 55 O -0.242976 1.488549 56 V -0.201199 1.544772 57 V -0.127021 1.697181 58 V -0.040075 1.483062 59 V -0.028890 1.732816 60 V -0.009468 1.556975 61 V 0.001595 1.737745 62 V 0.012706 1.783360 63 V 0.020737 1.510542 64 V 0.035327 1.397823 65 V 0.036585 1.797862 66 V 0.065443 1.617289 67 V 0.082649 1.393656 68 V 0.093952 1.508687 69 V 0.099961 1.389893 70 V 0.105546 1.646610 71 V 0.112922 1.399407 72 V 0.122122 1.336035 73 V 0.128516 1.290063 74 V 0.131615 1.483604 75 V 0.141774 1.638705 76 V 0.145767 1.615480 77 V 0.152384 1.448041 78 V 0.160061 1.660304 79 V 0.164957 1.829832 80 V 0.191913 1.941020 81 V 0.201206 1.791732 82 V 0.206010 1.787971 83 V 0.219129 2.061569 84 V 0.243687 1.591268 85 V 0.299429 2.089203 86 V 0.326436 1.597480 87 V 0.350624 1.736877 88 V 0.363966 1.730546 89 V 0.387871 1.802063 90 V 0.406500 1.737622 91 V 0.451211 1.765592 92 V 0.473706 1.961214 93 V 0.480233 1.948671 94 V 0.493491 2.068441 95 V 0.516529 2.056477 96 V 0.519641 2.025826 97 V 0.524477 2.129456 98 V 0.539241 2.182792 99 V 0.545452 2.156974 100 V 0.552529 2.095843 101 V 0.571180 2.149072 102 V 0.579224 2.047765 103 V 0.584112 2.024232 104 V 0.593121 2.037607 105 V 0.607603 2.092192 106 V 0.615544 2.044825 107 V 0.627929 1.943766 108 V 0.628512 1.872325 109 V 0.651165 2.147792 110 V 0.658449 2.161694 111 V 0.666881 2.195915 112 V 0.670191 2.065598 113 V 0.685230 2.344695 114 V 0.688549 2.258851 115 V 0.703600 2.190604 116 V 0.726214 2.403201 117 V 0.733283 2.476961 118 V 0.741375 2.338801 119 V 0.751590 2.477278 120 V 0.762220 2.472957 121 V 0.769788 2.515727 122 V 0.779349 2.435777 123 V 0.783902 2.595777 124 V 0.794768 2.696104 125 V 0.805271 2.382888 126 V 0.814806 2.784555 127 V 0.819319 2.586762 128 V 0.828171 2.729377 129 V 0.835805 2.779263 130 V 0.843610 2.557074 131 V 0.848700 2.630986 132 V 0.857852 2.605140 133 V 0.860522 2.552947 134 V 0.872132 2.600455 135 V 0.876693 2.600665 136 V 0.888118 2.637686 137 V 0.898658 2.587360 138 V 0.909109 2.944140 139 V 0.931350 2.744590 140 V 0.942700 3.115440 141 V 0.949294 2.876172 142 V 0.958326 2.665460 143 V 0.971005 2.705842 144 V 0.988992 2.880710 145 V 0.991461 2.609817 146 V 1.013633 2.437880 147 V 1.025752 2.446477 148 V 1.051421 2.569629 149 V 1.077539 2.685459 150 V 1.105290 2.344700 151 V 1.133656 2.774503 152 V 1.143593 2.648956 153 V 1.157501 2.538804 154 V 1.200331 2.402602 155 V 1.229908 2.498386 156 V 1.256922 2.468878 157 V 1.282265 2.609069 158 V 1.306974 2.665719 159 V 1.343926 2.631866 160 V 1.355914 2.595796 161 V 1.383694 2.721413 162 V 1.394686 2.759647 163 V 1.434118 2.715560 164 V 1.468340 2.693524 165 V 1.480386 2.695211 166 V 1.485484 2.669779 167 V 1.501957 2.680339 168 V 1.508199 2.741983 169 V 1.534881 2.824247 170 V 1.556548 2.785905 171 V 1.568222 2.815736 172 V 1.575404 2.797004 173 V 1.582794 2.832316 174 V 1.611744 2.879631 175 V 1.621239 2.883129 176 V 1.640620 2.925034 177 V 1.648760 2.949863 178 V 1.674852 2.974613 179 V 1.693638 2.943306 180 V 1.698197 2.957731 181 V 1.705000 3.021672 182 V 1.733045 3.019974 183 V 1.755510 3.061958 184 V 1.765061 3.012848 185 V 1.773823 3.116577 186 V 1.785599 3.217762 187 V 1.795554 3.032318 188 V 1.824663 3.138661 189 V 1.847254 3.146037 190 V 1.864107 3.241360 191 V 1.885836 3.224076 192 V 1.892292 3.164321 193 V 1.916298 3.240457 194 V 1.934824 3.181771 195 V 1.941411 3.268127 196 V 1.949810 3.225381 197 V 1.956716 3.212199 198 V 1.976104 3.290621 199 V 1.982510 3.252170 200 V 2.004172 3.276938 201 V 2.012073 3.332394 202 V 2.020028 3.288922 203 V 2.025529 3.353342 204 V 2.033729 3.354355 205 V 2.057704 3.483681 206 V 2.062224 3.451732 207 V 2.069699 3.522238 208 V 2.095949 3.597187 209 V 2.103022 3.559984 210 V 2.137928 3.608427 211 V 2.145401 3.828258 212 V 2.167647 3.617165 213 V 2.197147 3.591436 214 V 2.207759 3.668896 215 V 2.246225 3.746510 216 V 2.271966 3.745220 217 V 2.305734 3.721996 218 V 2.336108 3.842528 219 V 2.343409 3.863803 220 V 2.370000 3.813503 221 V 2.406771 3.993897 222 V 2.476154 3.981228 223 V 2.490526 3.919753 224 V 2.567962 4.021671 225 V 2.574360 4.173385 226 V 2.604012 4.088542 227 V 2.639021 4.233868 228 V 2.712782 4.280943 229 V 2.720486 4.139448 230 V 2.728802 4.150897 231 V 2.743365 4.388648 232 V 2.753248 4.266363 233 V 2.758383 4.448253 234 V 2.761728 4.265556 235 V 2.772282 4.369410 236 V 2.780320 4.645026 237 V 2.795687 4.573037 238 V 2.818176 4.544354 239 V 2.883431 4.425920 240 V 2.975860 4.748413 241 V 3.158352 6.079245 242 V 3.186674 6.091704 243 V 3.282250 6.210062 244 V 3.323490 6.180171 245 V 4.016627 10.251211 246 V 4.037839 10.359773 247 V 4.069643 10.408467 248 V 4.097667 10.225357 249 V 4.132275 10.302580 250 V 4.146366 10.542391 251 V 4.230032 10.346432 252 V 4.255129 10.415897 253 V 4.269618 10.470841 254 V 4.335821 10.280313 255 V 4.394386 10.404106 256 V 4.429684 10.505764 257 V 4.491329 10.492794 258 V 4.583179 10.624813 259 V 4.761996 10.852915 260 V 4.907848 11.228063 Total kinetic energy from orbitals= 6.754102550867D+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: C12H10N4 Storage needed: 205114 in NPA, 271871 in NBO ( 104853960 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99892 -10.19052 2 C 1 S Val( 2S) 1.16265 -0.39648 3 C 1 S Ryd( 3S) 0.00156 1.38877 4 C 1 S Ryd( 4S) 0.00002 4.12799 5 C 1 px Val( 2p) 1.02012 -0.18144 6 C 1 px Ryd( 3p) 0.00271 0.74371 7 C 1 py Val( 2p) 0.76786 -0.16745 8 C 1 py Ryd( 3p) 0.00300 0.76872 9 C 1 pz Val( 2p) 1.15043 -0.16671 10 C 1 pz Ryd( 3p) 0.00225 0.68473 11 C 1 dxy Ryd( 3d) 0.00098 2.05242 12 C 1 dxz Ryd( 3d) 0.00188 2.10887 13 C 1 dyz Ryd( 3d) 0.00061 1.89458 14 C 1 dx2y2 Ryd( 3d) 0.00079 2.01927 15 C 1 dz2 Ryd( 3d) 0.00097 2.05360 16 C 2 S Cor( 1S) 1.99896 -10.11637 17 C 2 S Val( 2S) 0.99336 -0.27492 18 C 2 S Ryd( 3S) 0.00192 1.06601 19 C 2 S Ryd( 4S) 0.00007 4.22531 20 C 2 px Val( 2p) 1.07205 -0.12572 21 C 2 px Ryd( 3p) 0.00545 0.63754 22 C 2 py Val( 2p) 1.17360 -0.14584 23 C 2 py Ryd( 3p) 0.00474 0.93519 24 C 2 pz Val( 2p) 1.00940 -0.17253 25 C 2 pz Ryd( 3p) 0.00226 0.66175 26 C 2 dxy Ryd( 3d) 0.00076 2.22854 27 C 2 dxz Ryd( 3d) 0.00115 1.98599 28 C 2 dyz Ryd( 3d) 0.00068 1.85032 29 C 2 dx2y2 Ryd( 3d) 0.00088 2.24902 30 C 2 dz2 Ryd( 3d) 0.00059 2.06736 31 C 3 S Cor( 1S) 1.99892 -10.10039 32 C 3 S Val( 2S) 0.96092 -0.23698 33 C 3 S Ryd( 3S) 0.00156 1.01593 34 C 3 S Ryd( 4S) 0.00006 4.23770 35 C 3 px Val( 2p) 1.13323 -0.11395 36 C 3 px Ryd( 3p) 0.00455 0.77737 37 C 3 py Val( 2p) 1.07734 -0.10443 38 C 3 py Ryd( 3p) 0.00529 0.85260 39 C 3 pz Val( 2p) 1.05060 -0.15464 40 C 3 pz Ryd( 3p) 0.00290 0.65905 41 C 3 dxy Ryd( 3d) 0.00079 2.27857 42 C 3 dxz Ryd( 3d) 0.00076 1.94940 43 C 3 dyz Ryd( 3d) 0.00044 1.99171 44 C 3 dx2y2 Ryd( 3d) 0.00059 2.24644 45 C 3 dz2 Ryd( 3d) 0.00038 2.07586 46 C 4 S Cor( 1S) 1.99905 -10.13212 47 C 4 S Val( 2S) 0.97203 -0.29105 48 C 4 S Ryd( 3S) 0.00101 1.48120 49 C 4 S Ryd( 4S) 0.00002 4.30287 50 C 4 px Val( 2p) 1.13601 -0.16417 51 C 4 px Ryd( 3p) 0.00392 0.84243 52 C 4 py Val( 2p) 1.04231 -0.15327 53 C 4 py Ryd( 3p) 0.00182 0.72060 54 C 4 pz Val( 2p) 1.13411 -0.16253 55 C 4 pz Ryd( 3p) 0.00243 0.81243 56 C 4 dxy Ryd( 3d) 0.00083 2.15627 57 C 4 dxz Ryd( 3d) 0.00105 2.10431 58 C 4 dyz Ryd( 3d) 0.00071 1.98208 59 C 4 dx2y2 Ryd( 3d) 0.00069 2.08379 60 C 4 dz2 Ryd( 3d) 0.00075 2.18715 61 C 5 S Cor( 1S) 1.99850 -10.23252 62 C 5 S Val( 2S) 1.02471 -0.31696 63 C 5 S Ryd( 3S) 0.00172 1.75984 64 C 5 S Ryd( 4S) 0.00004 4.06093 65 C 5 px Val( 2p) 0.97782 -0.20718 66 C 5 px Ryd( 3p) 0.00271 0.90817 67 C 5 py Val( 2p) 1.08059 -0.19614 68 C 5 py Ryd( 3p) 0.00314 0.87952 69 C 5 pz Val( 2p) 1.02253 -0.18842 70 C 5 pz Ryd( 3p) 0.00388 0.92787 71 C 5 dxy Ryd( 3d) 0.00099 2.21747 72 C 5 dxz Ryd( 3d) 0.00081 2.01516 73 C 5 dyz Ryd( 3d) 0.00069 1.96764 74 C 5 dx2y2 Ryd( 3d) 0.00080 2.02130 75 C 5 dz2 Ryd( 3d) 0.00121 2.37663 76 C 6 S Cor( 1S) 1.99876 -10.16375 77 C 6 S Val( 2S) 1.34790 -0.35272 78 C 6 S Ryd( 3S) 0.00177 1.57929 79 C 6 S Ryd( 4S) 0.00008 3.99557 80 C 6 px Val( 2p) 1.01795 -0.11860 81 C 6 px Ryd( 3p) 0.00312 0.79359 82 C 6 py Val( 2p) 0.85078 -0.11347 83 C 6 py Ryd( 3p) 0.00222 0.75365 84 C 6 pz Val( 2p) 1.07246 -0.14922 85 C 6 pz Ryd( 3p) 0.00179 0.69632 86 C 6 dxy Ryd( 3d) 0.00091 1.97695 87 C 6 dxz Ryd( 3d) 0.00171 2.02208 88 C 6 dyz Ryd( 3d) 0.00098 2.18297 89 C 6 dx2y2 Ryd( 3d) 0.00132 2.28901 90 C 6 dz2 Ryd( 3d) 0.00102 2.07525 91 C 7 S Cor( 1S) 1.99919 -10.12096 92 C 7 S Val( 2S) 0.85690 -0.17668 93 C 7 S Ryd( 3S) 0.01400 1.04146 94 C 7 S Ryd( 4S) 0.00028 4.16560 95 C 7 px Val( 2p) 1.00539 -0.00117 96 C 7 px Ryd( 3p) 0.02495 0.80783 97 C 7 py Val( 2p) 0.93213 -0.10543 98 C 7 py Ryd( 3p) 0.00281 0.76922 99 C 7 pz Val( 2p) 0.96203 -0.11975 100 C 7 pz Ryd( 3p) 0.00213 0.69835 101 C 7 dxy Ryd( 3d) 0.00121 2.43770 102 C 7 dxz Ryd( 3d) 0.00159 2.32221 103 C 7 dyz Ryd( 3d) 0.00023 1.90597 104 C 7 dx2y2 Ryd( 3d) 0.00095 2.69845 105 C 7 dz2 Ryd( 3d) 0.00028 2.18595 106 N 8 S Cor( 1S) 1.99958 -14.07069 107 N 8 S Val( 2S) 1.57358 -0.58825 108 N 8 S Ryd( 3S) 0.00342 1.89013 109 N 8 S Ryd( 4S) 0.00002 3.86381 110 N 8 px Val( 2p) 1.50469 -0.19783 111 N 8 px Ryd( 3p) 0.00201 0.82158 112 N 8 py Val( 2p) 1.07504 -0.14825 113 N 8 py Ryd( 3p) 0.00074 0.80555 114 N 8 pz Val( 2p) 1.11141 -0.14866 115 N 8 pz Ryd( 3p) 0.00123 0.80733 116 N 8 dxy Ryd( 3d) 0.00417 1.98305 117 N 8 dxz Ryd( 3d) 0.00446 1.87348 118 N 8 dyz Ryd( 3d) 0.00023 1.75201 119 N 8 dx2y2 Ryd( 3d) 0.00408 2.26208 120 N 8 dz2 Ryd( 3d) 0.00136 1.95333 121 C 9 S Cor( 1S) 1.99926 -10.10641 122 C 9 S Val( 2S) 0.87604 -0.18401 123 C 9 S Ryd( 3S) 0.01413 1.00977 124 C 9 S Ryd( 4S) 0.00028 4.13108 125 C 9 px Val( 2p) 0.94617 -0.10151 126 C 9 px Ryd( 3p) 0.00270 0.79907 127 C 9 py Val( 2p) 0.97809 -0.03950 128 C 9 py Ryd( 3p) 0.01671 0.78933 129 C 9 pz Val( 2p) 0.99356 -0.07739 130 C 9 pz Ryd( 3p) 0.00908 0.75476 131 C 9 dxy Ryd( 3d) 0.00109 2.26900 132 C 9 dxz Ryd( 3d) 0.00067 2.08194 133 C 9 dyz Ryd( 3d) 0.00067 2.69884 134 C 9 dx2y2 Ryd( 3d) 0.00062 2.33754 135 C 9 dz2 Ryd( 3d) 0.00090 2.21491 136 N 10 S Cor( 1S) 1.99958 -14.06366 137 N 10 S Val( 2S) 1.57394 -0.58300 138 N 10 S Ryd( 3S) 0.00368 1.85216 139 N 10 S Ryd( 4S) 0.00001 3.89373 140 N 10 px Val( 2p) 1.13299 -0.14456 141 N 10 px Ryd( 3p) 0.00066 0.82705 142 N 10 py Val( 2p) 1.36576 -0.17485 143 N 10 py Ryd( 3p) 0.00147 0.81837 144 N 10 pz Val( 2p) 1.19396 -0.15972 145 N 10 pz Ryd( 3p) 0.00175 0.83413 146 N 10 dxy Ryd( 3d) 0.00310 1.88063 147 N 10 dxz Ryd( 3d) 0.00158 1.83333 148 N 10 dyz Ryd( 3d) 0.00404 2.30015 149 N 10 dx2y2 Ryd( 3d) 0.00304 2.01154 150 N 10 dz2 Ryd( 3d) 0.00282 1.83698 151 C 11 S Cor( 1S) 1.99927 -10.14357 152 C 11 S Val( 2S) 0.82784 -0.18737 153 C 11 S Ryd( 3S) 0.01143 0.96340 154 C 11 S Ryd( 4S) 0.00026 3.96521 155 C 11 px Val( 2p) 0.94729 -0.11592 156 C 11 px Ryd( 3p) 0.00532 0.69740 157 C 11 py Val( 2p) 0.96637 -0.03455 158 C 11 py Ryd( 3p) 0.01525 0.75356 159 C 11 pz Val( 2p) 0.94176 -0.11864 160 C 11 pz Ryd( 3p) 0.00466 0.69699 161 C 11 dxy Ryd( 3d) 0.00064 2.44948 162 C 11 dxz Ryd( 3d) 0.00029 1.98944 163 C 11 dyz Ryd( 3d) 0.00046 2.42833 164 C 11 dx2y2 Ryd( 3d) 0.00064 2.40669 165 C 11 dz2 Ryd( 3d) 0.00050 2.13835 166 N 12 S Cor( 1S) 1.99963 -14.11463 167 N 12 S Val( 2S) 1.59138 -0.62343 168 N 12 S Ryd( 3S) 0.00380 1.86773 169 N 12 S Ryd( 4S) 0.00001 4.01034 170 N 12 px Val( 2p) 1.11656 -0.18101 171 N 12 px Ryd( 3p) 0.00075 0.78508 172 N 12 py Val( 2p) 1.37614 -0.20487 173 N 12 py Ryd( 3p) 0.00148 0.77541 174 N 12 pz Val( 2p) 1.11413 -0.18124 175 N 12 pz Ryd( 3p) 0.00070 0.78673 176 N 12 dxy Ryd( 3d) 0.00349 2.02593 177 N 12 dxz Ryd( 3d) 0.00127 1.81405 178 N 12 dyz Ryd( 3d) 0.00341 2.05081 179 N 12 dx2y2 Ryd( 3d) 0.00349 1.96491 180 N 12 dz2 Ryd( 3d) 0.00213 1.82645 181 C 13 S Cor( 1S) 1.99924 -10.15085 182 C 13 S Val( 2S) 0.82932 -0.19423 183 C 13 S Ryd( 3S) 0.01115 0.96323 184 C 13 S Ryd( 4S) 0.00029 3.98636 185 C 13 px Val( 2p) 0.94669 -0.14607 186 C 13 px Ryd( 3p) 0.00263 0.69827 187 C 13 py Val( 2p) 0.92750 -0.14458 188 C 13 py Ryd( 3p) 0.00286 0.69994 189 C 13 pz Val( 2p) 0.98930 -0.00813 190 C 13 pz Ryd( 3p) 0.02027 0.74237 191 C 13 dxy Ryd( 3d) 0.00009 1.79897 192 C 13 dxz Ryd( 3d) 0.00076 2.39236 193 C 13 dyz Ryd( 3d) 0.00091 2.36979 194 C 13 dx2y2 Ryd( 3d) 0.00003 1.78111 195 C 13 dz2 Ryd( 3d) 0.00077 3.03337 196 N 14 S Cor( 1S) 1.99962 -14.12395 197 N 14 S Val( 2S) 1.59055 -0.63246 198 N 14 S Ryd( 3S) 0.00345 1.83394 199 N 14 S Ryd( 4S) 0.00001 3.98762 200 N 14 px Val( 2p) 1.02220 -0.18453 201 N 14 px Ryd( 3p) 0.00052 0.78493 202 N 14 py Val( 2p) 1.07635 -0.18578 203 N 14 py Ryd( 3p) 0.00029 0.79055 204 N 14 pz Val( 2p) 1.51371 -0.22870 205 N 14 pz Ryd( 3p) 0.00211 0.75942 206 N 14 dxy Ryd( 3d) 0.00010 1.70706 207 N 14 dxz Ryd( 3d) 0.00407 1.88815 208 N 14 dyz Ryd( 3d) 0.00432 1.86304 209 N 14 dx2y2 Ryd( 3d) 0.00010 1.70480 210 N 14 dz2 Ryd( 3d) 0.00526 2.48182 211 C 15 S Cor( 1S) 1.99939 -10.10129 212 C 15 S Val( 2S) 1.10924 -0.31136 213 C 15 S Ryd( 3S) 0.00052 1.25456 214 C 15 S Ryd( 4S) 0.00002 4.19752 215 C 15 px Val( 2p) 1.23989 -0.13509 216 C 15 px Ryd( 3p) 0.00186 0.66704 217 C 15 py Val( 2p) 1.26900 -0.13695 218 C 15 py Ryd( 3p) 0.00198 0.69340 219 C 15 pz Val( 2p) 1.05872 -0.11658 220 C 15 pz Ryd( 3p) 0.00149 0.53727 221 C 15 dxy Ryd( 3d) 0.00100 2.10600 222 C 15 dxz Ryd( 3d) 0.00085 2.09441 223 C 15 dyz Ryd( 3d) 0.00031 1.87602 224 C 15 dx2y2 Ryd( 3d) 0.00042 1.90542 225 C 15 dz2 Ryd( 3d) 0.00071 2.15072 226 H 16 S Val( 1S) 0.73450 0.05589 227 H 16 S Ryd( 2S) 0.00107 0.67146 228 H 17 S Val( 1S) 0.75174 0.04490 229 H 17 S Ryd( 2S) 0.00083 0.70496 230 H 18 S Val( 1S) 0.74360 0.04081 231 H 18 S Ryd( 2S) 0.00064 0.62248 232 H 19 S Val( 1S) 0.69536 0.03510 233 H 19 S Ryd( 2S) 0.00190 0.62287 234 H 20 S Val( 1S) 0.73583 0.04369 235 H 20 S Ryd( 2S) 0.00081 0.54691 236 H 21 S Val( 1S) 0.71044 0.03642 237 H 21 S Ryd( 2S) 0.00144 0.54708 238 C 22 S Cor( 1S) 1.99922 -10.13331 239 C 22 S Val( 2S) 1.14309 -0.35130 240 C 22 S Ryd( 3S) 0.00089 1.32579 241 C 22 S Ryd( 4S) 0.00002 4.15841 242 C 22 px Val( 2p) 1.25621 -0.16634 243 C 22 px Ryd( 3p) 0.00243 0.75981 244 C 22 py Val( 2p) 1.28515 -0.16613 245 C 22 py Ryd( 3p) 0.00152 0.72920 246 C 22 pz Val( 2p) 1.03463 -0.15061 247 C 22 pz Ryd( 3p) 0.00252 0.61673 248 C 22 dxy Ryd( 3d) 0.00108 2.09252 249 C 22 dxz Ryd( 3d) 0.00091 2.04564 250 C 22 dyz Ryd( 3d) 0.00058 1.83582 251 C 22 dx2y2 Ryd( 3d) 0.00042 1.92450 252 C 22 dz2 Ryd( 3d) 0.00131 2.12258 253 H 23 S Val( 1S) 0.71054 0.05769 254 H 23 S Ryd( 2S) 0.00158 0.75844 255 H 24 S Val( 1S) 0.71542 0.03627 256 H 24 S Ryd( 2S) 0.00166 0.71259 257 H 25 S Val( 1S) 0.70372 0.04705 258 H 25 S Ryd( 2S) 0.00130 0.61735 259 H 26 S Val( 1S) 0.61608 0.00270 260 H 26 S Ryd( 2S) 0.00424 0.79921 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.11476 1.99892 4.10107 0.01477 6.11476 C 2 -0.26586 1.99896 4.24841 0.01849 6.26586 C 3 -0.23833 1.99892 4.22208 0.01732 6.23833 C 4 -0.29675 1.99905 4.28446 0.01324 6.29675 C 5 -0.12014 1.99850 4.10564 0.01600 6.12014 C 6 -0.30277 1.99876 4.28910 0.01492 6.30277 C 7 0.19594 1.99919 3.75646 0.04842 5.80406 N 8 -0.28603 1.99958 5.26472 0.02173 7.28603 C 9 0.16002 1.99926 3.79385 0.04687 5.83998 N 10 -0.28839 1.99958 5.26665 0.02216 7.28839 C 11 0.27802 1.99927 3.68326 0.03945 5.72198 N 12 -0.21837 1.99963 5.19821 0.02053 7.21837 C 13 0.26818 1.99924 3.69280 0.03977 5.73182 N 14 -0.22266 1.99962 5.20281 0.02023 7.22266 C 15 -0.68540 1.99939 4.67684 0.00917 6.68540 H 16 0.26443 0.00000 0.73450 0.00107 0.73557 H 17 0.24743 0.00000 0.75174 0.00083 0.75257 H 18 0.25576 0.00000 0.74360 0.00064 0.74424 H 19 0.30274 0.00000 0.69536 0.00190 0.69726 H 20 0.26336 0.00000 0.73583 0.00081 0.73664 H 21 0.28811 0.00000 0.71044 0.00144 0.71189 C 22 -0.72998 1.99922 4.71908 0.01168 6.72998 H 23 0.28788 0.00000 0.71054 0.00158 0.71212 H 24 0.28291 0.00000 0.71542 0.00166 0.71709 H 25 0.29498 0.00000 0.70372 0.00130 0.70502 H 26 0.37968 0.00000 0.61608 0.00424 0.62032 ======================================================================= * Total * -0.00000 31.98710 77.62267 0.39024 110.00000 Natural Population -------------------------------------------------------- Core 31.98710 ( 99.9597% of 32) Valence 77.62267 ( 99.5162% of 78) Natural Minimal Basis 109.60976 ( 99.6452% of 110) Natural Rydberg Basis 0.39024 ( 0.3548% of 110) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.16)2p( 2.94)3p( 0.01)3d( 0.01) C 2 [core]2S( 0.99)2p( 3.26)3p( 0.01) C 3 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 4 [core]2S( 0.97)2p( 3.31)3p( 0.01) C 5 [core]2S( 1.02)2p( 3.08)3p( 0.01) C 6 [core]2S( 1.35)2p( 2.94)3p( 0.01)3d( 0.01) C 7 [core]2S( 0.86)2p( 2.90)3S( 0.01)3p( 0.03) N 8 [core]2S( 1.57)2p( 3.69)3d( 0.01) C 9 [core]2S( 0.88)2p( 2.92)3S( 0.01)3p( 0.03) N 10 [core]2S( 1.57)2p( 3.69)3d( 0.01) C 11 [core]2S( 0.83)2p( 2.86)3S( 0.01)3p( 0.03) N 12 [core]2S( 1.59)2p( 3.61)3d( 0.01) C 13 [core]2S( 0.83)2p( 2.86)3S( 0.01)3p( 0.03) N 14 [core]2S( 1.59)2p( 3.61)3d( 0.01) C 15 [core]2S( 1.11)2p( 3.57)3p( 0.01) H 16 1S( 0.73) H 17 1S( 0.75) H 18 1S( 0.74) H 19 1S( 0.70) H 20 1S( 0.74) H 21 1S( 0.71) C 22 [core]2S( 1.14)2p( 3.58)3p( 0.01) H 23 1S( 0.71) H 24 1S( 0.72) H 25 1S( 0.70) H 26 1S( 0.62) 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) 1.90 106.87108 3.12892 16 33 0 6 2 4 0.45 2(2) 1.90 106.87108 3.12892 16 33 0 6 2 4 0.45 3(1) 1.80 107.10906 2.89094 16 35 0 4 3 5 0.32 The hybrids on atom 6 are linearly dependent. An eigenvalue ( 0.000012) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 6 are linearly dependent. An eigenvalue ( 0.000012) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. 4(2) 1.80 106.78074 3.21926 16 34 0 5 3 5 0.45 5(3) 1.80 107.10906 2.89094 16 35 0 4 3 5 0.32 6(1) 1.70 107.26493 2.73507 16 33 0 6 1 3 0.45 7(2) 1.70 107.26493 2.73507 16 33 0 6 1 3 0.45 8(1) 1.60 107.26493 2.73507 16 33 0 6 1 3 0.45 9(2) 1.60 107.26493 2.73507 16 33 0 6 1 3 0.45 10(1) 1.50 107.76900 2.23100 16 34 0 5 0 3 0.32 11(2) 1.50 107.48025 2.51975 16 34 0 5 1 3 0.45 12(3) 1.50 107.76900 2.23100 16 34 0 5 0 3 0.32 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 31.98696 ( 99.959% of 32) Valence Lewis 75.78204 ( 97.156% of 78) ================== ============================ Total Lewis 107.76900 ( 97.972% of 110) ----------------------------------------------------- Valence non-Lewis 1.99968 ( 1.818% of 110) Rydberg non-Lewis 0.23132 ( 0.210% of 110) ================== ============================ Total non-Lewis 2.23100 ( 2.028% of 110) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.93796) BD ( 1) C 1 - C 2 ( 50.85%) 0.7131* C 1 s( 9.63%)p 9.37( 90.25%)d 0.01( 0.12%) -0.0001 -0.3094 0.0247 -0.0006 0.7211 -0.0135 0.4988 0.0185 -0.3648 0.0101 -0.0237 0.0133 0.0089 -0.0161 0.0087 ( 49.15%) 0.7011* C 2 s( 32.56%)p 2.07( 67.38%)d 0.00( 0.06%) -0.0004 -0.5704 -0.0145 -0.0009 -0.6316 -0.0306 -0.4489 0.0394 0.2663 0.0066 -0.0156 0.0101 0.0106 -0.0049 0.0109 2. (1.95745) BD ( 1) C 1 - C 22 ( 54.60%) 0.7389* C 1 s( 45.28%)p 1.21( 54.66%)d 0.00( 0.06%) -0.0002 0.6729 -0.0036 0.0006 0.4541 0.0141 0.1688 -0.0066 0.5580 0.0182 0.0010 0.0013 0.0075 -0.0061 0.0231 ( 45.40%) 0.6738* C 22 s( 24.89%)p 3.01( 75.03%)d 0.00( 0.08%) 0.0004 0.4988 -0.0079 0.0011 -0.2245 0.0174 -0.1606 -0.0028 -0.8208 -0.0139 0.0003 0.0075 0.0111 -0.0008 0.0248 3. (1.90079) BD ( 1) C 1 - H 26 ( 69.21%) 0.8320* C 1 s( 44.80%)p 1.23( 55.09%)d 0.00( 0.11%) 0.0000 0.6693 0.0086 -0.0008 -0.1561 0.0149 0.1177 -0.0155 -0.7156 -0.0117 -0.0036 0.0308 -0.0014 0.0113 -0.0017 ( 30.79%) 0.5548* H 26 s(100.00%) 1.0000 -0.0084 4. (1.97570) BD ( 1) C 2 - C 3 ( 50.62%) 0.7115* C 2 s( 32.36%)p 2.09( 67.60%)d 0.00( 0.04%) -0.0000 0.5685 -0.0196 0.0029 -0.7436 -0.0349 0.1357 -0.0141 -0.3205 0.0228 -0.0102 0.0084 -0.0059 0.0115 -0.0099 ( 49.38%) 0.7027* C 3 s( 30.34%)p 2.29( 69.61%)d 0.00( 0.05%) 0.0001 0.5506 -0.0165 0.0023 0.5772 0.0199 -0.3616 -0.0342 -0.4801 0.0129 -0.0103 -0.0152 0.0038 0.0095 -0.0061 5. (1.96018) BD ( 2) C 2 - C 3 ( 49.61%) 0.7044* C 2 s( 6.53%)p14.31( 93.40%)d 0.01( 0.07%) 0.0000 0.2554 -0.0034 0.0020 -0.1184 -0.0247 0.3679 -0.0100 0.8853 -0.0133 -0.0092 -0.0223 0.0096 -0.0064 -0.0031 ( 50.39%) 0.7098* C 3 s( 7.16%)p12.95( 92.77%)d 0.01( 0.07%) 0.0002 0.2675 -0.0103 0.0007 0.5051 0.0037 0.1436 -0.0179 0.8071 -0.0126 0.0022 0.0184 -0.0070 0.0128 -0.0097 6. (1.94680) BD ( 1) C 2 - H 21 ( 64.24%) 0.8015* C 2 s( 28.46%)p 2.51( 71.49%)d 0.00( 0.05%) 0.0004 -0.5335 -0.0060 0.0034 -0.1743 0.0108 0.8021 -0.0080 -0.2022 0.0087 0.0086 0.0000 0.0088 0.0151 0.0096 ( 35.76%) 0.5980* H 21 s(100.00%) -1.0000 -0.0051 7. (1.97084) BD ( 1) C 3 - C 4 ( 48.29%) 0.6949* C 3 s( 32.74%)p 2.05( 67.22%)d 0.00( 0.04%) -0.0001 0.5721 0.0060 0.0012 -0.2207 -0.0341 0.7662 -0.0043 -0.1874 0.0135 -0.0061 0.0002 -0.0101 -0.0137 -0.0099 ( 51.71%) 0.7191* C 4 s( 26.40%)p 2.79( 73.55%)d 0.00( 0.05%) 0.0001 0.5138 -0.0048 0.0004 0.2750 -0.0192 -0.7778 -0.0106 0.2332 0.0112 -0.0114 0.0034 -0.0100 -0.0127 -0.0082 8. (1.97340) BD ( 1) C 3 - H 20 ( 63.14%) 0.7946* C 3 s( 29.71%)p 2.36( 70.24%)d 0.00( 0.05%) 0.0005 -0.5450 -0.0093 0.0029 0.6006 -0.0111 0.5095 -0.0075 -0.2861 0.0012 -0.0168 0.0087 0.0085 -0.0019 0.0089 ( 36.86%) 0.6071* H 20 s(100.00%) -1.0000 -0.0019 9. (1.95196) BD ( 1) C 4 - C 5 ( 47.28%) 0.6876* C 4 s( 25.17%)p 2.97( 74.77%)d 0.00( 0.06%) 0.0005 0.5016 -0.0109 0.0001 0.6097 0.0020 0.5932 0.0029 0.1551 0.0029 0.0199 0.0058 0.0056 0.0016 -0.0107 ( 52.72%) 0.7261* C 5 s( 30.88%)p 2.24( 69.08%)d 0.00( 0.04%) -0.0004 0.5556 -0.0064 -0.0000 -0.5057 -0.0018 -0.6343 -0.0061 -0.1808 -0.0016 0.0173 0.0061 -0.0006 0.0035 -0.0086 10. (1.97162) BD ( 1) C 4 - C 15 ( 52.95%) 0.7277* C 4 s( 26.89%)p 2.72( 73.08%)d 0.00( 0.03%) -0.0001 0.5185 -0.0045 0.0003 -0.2310 -0.0184 0.0144 -0.0013 -0.8227 -0.0013 0.0001 0.0079 0.0004 0.0006 0.0169 ( 47.05%) 0.6859* C 15 s( 27.82%)p 2.59( 72.14%)d 0.00( 0.05%) 0.0005 0.5273 -0.0116 0.0024 0.2637 -0.0082 0.0227 -0.0003 0.8069 0.0132 0.0006 0.0116 0.0007 0.0020 0.0183 11. (1.93641) BD ( 1) C 4 - H 19 ( 64.76%) 0.8047* C 4 s( 21.56%)p 3.63( 78.37%)d 0.00( 0.07%) 0.0004 -0.4641 -0.0158 0.0008 0.7056 -0.0106 -0.2045 0.0075 -0.4937 0.0116 0.0077 0.0209 -0.0065 -0.0120 -0.0003 ( 35.24%) 0.5937* H 19 s(100.00%) -1.0000 -0.0046 12. (1.52068) BD ( 1) C 5 - C 6 ( 60.40%) 0.7771* C 5 s( 16.32%)p 5.13( 83.68%)d 0.00( 0.00%) 0.0027 0.4039 0.0063 -0.0021 0.7903 -0.0307 -0.1526 0.0055 -0.4336 0.0040 0.0019 -0.0010 -0.0039 0.0038 -0.0009 ( 39.60%) 0.6293* C 6 s( 9.45%)p 9.57( 90.48%)d 0.01( 0.06%) -0.0027 0.3072 0.0114 -0.0044 -0.5126 -0.0096 -0.3968 -0.0000 0.6958 -0.0192 -0.0083 -0.0090 -0.0063 0.0029 0.0211 13. (1.96901) BD ( 1) C 5 - C 11 ( 51.66%) 0.7187* C 5 s( 25.63%)p 2.90( 74.29%)d 0.00( 0.08%) -0.0004 0.5063 0.0021 0.0008 -0.2813 -0.0020 0.7548 0.0094 -0.3066 -0.0027 -0.0181 0.0065 -0.0072 -0.0154 -0.0115 ( 48.34%) 0.6953* C 11 s( 51.49%)p 0.94( 48.46%)d 0.00( 0.05%) 0.0003 0.7160 0.0480 0.0003 0.3051 -0.0037 -0.5805 0.0227 0.2320 -0.0109 -0.0139 0.0050 -0.0097 -0.0096 -0.0071 14. (1.97279) BD ( 1) C 5 - C 13 ( 51.26%) 0.7159* C 5 s( 27.16%)p 2.68( 72.77%)d 0.00( 0.07%) -0.0004 0.5211 -0.0066 0.0013 0.1998 0.0144 0.0613 -0.0035 0.8268 0.0116 0.0008 0.0057 0.0080 -0.0025 0.0253 ( 48.74%) 0.6982* C 13 s( 51.77%)p 0.93( 48.18%)d 0.00( 0.05%) 0.0002 0.7181 0.0449 -0.0005 -0.0781 0.0060 -0.0701 0.0037 -0.6858 0.0223 0.0001 0.0043 0.0043 0.0001 0.0204 15. (1.90137) BD ( 1) C 6 - C 7 ( 47.27%) 0.6875* C 6 s( 25.52%)p 2.91( 74.33%)d 0.01( 0.14%) -0.0014 0.5050 -0.0155 0.0024 0.7469 0.0077 -0.4209 -0.0086 0.0873 -0.0230 -0.0109 0.0168 -0.0078 0.0281 -0.0136 ( 52.73%) 0.7262* C 7 s( 51.75%)p 0.93( 48.20%)d 0.00( 0.05%) 0.0008 0.7176 0.0509 -0.0007 -0.6850 0.0242 0.1055 -0.0004 -0.0125 -0.0291 -0.0065 -0.0017 0.0013 0.0184 -0.0112 16. (1.90743) BD ( 1) C 6 - C 9 ( 46.25%) 0.6801* C 6 s( 17.86%)p 4.59( 81.97%)d 0.01( 0.17%) 0.0002 0.4222 -0.0188 0.0030 0.1300 -0.0047 0.8136 0.0265 0.3742 -0.0017 0.0209 0.0141 0.0304 -0.0100 0.0029 ( 53.75%) 0.7332* C 9 s( 52.98%)p 0.89( 46.98%)d 0.00( 0.04%) 0.0006 0.7262 0.0494 -0.0006 -0.1937 -0.0023 -0.5416 0.0273 -0.3717 -0.0052 0.0075 0.0040 0.0154 -0.0109 -0.0043 17. (1.99343) BD ( 1) C 7 - N 8 ( 42.36%) 0.6508* C 7 s( 47.42%)p 1.11( 52.55%)d 0.00( 0.03%) -0.0002 0.6861 -0.0581 -0.0016 0.6989 0.0706 -0.1065 -0.0100 0.1433 -0.0096 -0.0050 0.0045 -0.0008 0.0143 -0.0085 ( 57.64%) 0.7592* N 8 s( 45.92%)p 1.17( 53.72%)d 0.01( 0.36%) 0.0000 0.6770 -0.0285 0.0016 -0.6761 -0.0083 0.2145 0.0038 0.1846 0.0027 -0.0254 -0.0137 0.0027 0.0437 -0.0287 18. (1.97060) BD ( 2) C 7 - N 8 ( 44.30%) 0.6656* C 7 s( 0.82%)p99.99( 99.11%)d 0.09( 0.07%) 0.0006 -0.0842 0.0333 0.0016 -0.0420 -0.0021 0.3931 -0.0041 0.9137 -0.0008 0.0108 0.0243 -0.0031 0.0038 0.0014 ( 55.70%) 0.7463* N 8 s( 1.54%)p63.56( 98.06%)d 0.26( 0.40%) 0.0001 -0.1240 0.0074 -0.0001 0.2274 0.0047 0.3289 0.0052 0.9058 0.0144 -0.0162 -0.0555 0.0134 -0.0195 0.0094 19. (1.91380) BD ( 3) C 7 - N 8 ( 48.12%) 0.6937* C 7 s( 0.14%)p99.99( 99.80%)d 0.36( 0.05%) -0.0000 0.0340 -0.0169 -0.0009 0.1808 -0.0004 0.9066 -0.0182 -0.3782 0.0045 0.0198 -0.0069 0.0026 0.0084 -0.0017 ( 51.88%) 0.7203* N 8 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0057 -0.0026 -0.0002 0.1904 0.0029 0.9046 0.0192 -0.3754 -0.0071 -0.0528 0.0242 -0.0026 -0.0241 -0.0014 20. (1.99529) BD ( 1) C 9 - N 10 ( 42.27%) 0.6502* C 9 s( 46.18%)p 1.16( 53.79%)d 0.00( 0.03%) -0.0001 0.6766 -0.0638 -0.0019 0.0994 0.0209 0.5359 0.0597 0.4854 0.0351 0.0034 0.0026 0.0143 -0.0074 0.0028 ( 57.73%) 0.7598* N 10 s( 47.74%)p 1.09( 51.89%)d 0.01( 0.36%) 0.0000 0.6903 -0.0310 0.0010 -0.1275 0.0002 -0.6142 -0.0079 -0.3540 -0.0065 0.0149 0.0090 0.0461 -0.0342 -0.0042 21. (1.96415) BD ( 2) C 9 - N 10 ( 44.68%) 0.6684* C 9 s( 0.39%)p99.99( 99.54%)d 0.18( 0.07%) 0.0003 0.0618 0.0062 0.0007 0.9612 -0.0183 -0.2658 0.0146 0.0093 0.0131 0.0177 0.0176 -0.0023 0.0089 0.0002 ( 55.32%) 0.7438* N 10 s( 0.01%)p 1.00( 99.60%)d 0.00( 0.39%) -0.0000 -0.0088 0.0016 -0.0003 0.9706 0.0169 -0.2296 -0.0037 0.0316 0.0010 -0.0471 -0.0344 0.0055 -0.0218 -0.0016 22. (1.92932) BD ( 3) C 9 - N 10 ( 48.48%) 0.6963* C 9 s( 0.66%)p99.99( 99.29%)d 0.08( 0.05%) 0.0004 -0.0768 0.0257 0.0011 -0.1643 0.0064 -0.5845 -0.0028 0.7900 -0.0082 -0.0039 0.0010 0.0031 0.0086 0.0203 ( 51.52%) 0.7178* N 10 s( 0.25%)p99.99( 99.34%)d 1.65( 0.41%) 0.0001 -0.0498 0.0027 -0.0001 -0.1488 -0.0038 -0.5108 -0.0086 0.8426 0.0139 0.0133 -0.0042 -0.0254 -0.0252 -0.0513 23. (1.99517) BD ( 1) C 11 - N 12 ( 42.17%) 0.6494* C 11 s( 48.08%)p 1.08( 51.89%)d 0.00( 0.03%) -0.0002 0.6909 -0.0585 -0.0032 -0.2258 -0.0259 0.6176 0.0559 -0.2863 -0.0258 -0.0088 0.0043 -0.0099 -0.0084 -0.0040 ( 57.83%) 0.7604* N 12 s( 45.98%)p 1.17( 53.67%)d 0.01( 0.35%) 0.0000 0.6772 -0.0349 0.0005 0.3385 0.0045 -0.5749 -0.0061 0.3026 0.0046 -0.0351 0.0173 -0.0339 -0.0249 -0.0149 24. (1.98509) BD ( 2) C 11 - N 12 ( 46.06%) 0.6787* C 11 s( 0.02%)p99.99( 99.92%)d 3.68( 0.06%) 0.0002 -0.0127 -0.0034 -0.0002 0.4709 -0.0105 0.5170 -0.0077 0.7141 -0.0086 0.0037 -0.0129 0.0083 -0.0155 -0.0120 ( 53.94%) 0.7344* N 12 s( 0.08%)p99.99( 99.51%)d 4.79( 0.40%) -0.0000 -0.0290 0.0011 0.0001 0.4373 0.0061 0.5821 0.0088 0.6818 0.0095 -0.0092 0.0271 -0.0212 0.0417 0.0322 25. (1.93308) BD ( 3) C 11 - N 12 ( 48.37%) 0.6955* C 11 s( 0.50%)p99.99( 99.45%)d 0.09( 0.05%) 0.0004 -0.0703 -0.0090 -0.0021 0.7957 -0.0119 0.0933 -0.0020 -0.5937 0.0033 0.0132 -0.0018 -0.0099 -0.0091 0.0102 ( 51.63%) 0.7185* N 12 s( 0.02%)p99.99( 99.58%)d20.54( 0.40%) 0.0001 -0.0139 -0.0006 0.0003 0.7815 0.0146 0.1240 0.0001 -0.6077 -0.0094 -0.0388 0.0056 0.0349 0.0247 -0.0252 26. (1.99460) BD ( 1) C 13 - N 14 ( 42.29%) 0.6503* C 13 s( 48.00%)p 1.08( 51.97%)d 0.00( 0.03%) -0.0003 0.6906 -0.0557 -0.0027 0.1556 0.0020 0.0737 0.0097 0.6970 0.0651 0.0001 0.0048 0.0024 0.0002 0.0159 ( 57.71%) 0.7596* N 14 s( 45.88%)p 1.17( 53.77%)d 0.01( 0.35%) 0.0000 0.6765 -0.0336 0.0006 -0.0181 0.0001 -0.0190 0.0012 -0.7328 -0.0091 -0.0001 0.0079 0.0055 0.0003 0.0585 27. (1.98381) BD ( 2) C 13 - N 14 ( 46.08%) 0.6788* C 13 s( 0.03%)p99.99( 99.91%)d 2.36( 0.06%) 0.0001 -0.0154 -0.0057 -0.0007 0.2506 -0.0004 0.9570 -0.0136 -0.1426 0.0045 0.0022 0.0059 0.0240 0.0006 -0.0044 ( 53.92%) 0.7343* N 14 s( 0.08%)p99.99( 99.51%)d 4.79( 0.41%) -0.0000 -0.0291 0.0015 0.0002 0.2619 0.0052 0.9607 0.0143 -0.0582 -0.0003 -0.0085 -0.0163 -0.0603 0.0035 0.0081 28. (1.92057) BD ( 3) C 13 - N 14 ( 48.00%) 0.6928* C 13 s( 0.26%)p99.99( 99.69%)d 0.18( 0.05%) 0.0005 -0.0502 0.0078 -0.0007 0.9519 -0.0134 -0.2697 0.0068 -0.1333 -0.0055 -0.0003 0.0203 -0.0065 0.0011 -0.0045 ( 52.00%) 0.7211* N 14 s( 0.14%)p99.99( 99.45%)d 2.77( 0.40%) 0.0001 -0.0380 0.0021 0.0001 0.9596 0.0150 -0.2659 -0.0025 -0.0519 -0.0004 -0.0036 -0.0599 0.0169 -0.0088 0.0069 29. (1.98548) BD ( 1) C 15 - H 16 ( 63.28%) 0.7955* C 15 s( 24.13%)p 3.14( 75.81%)d 0.00( 0.06%) -0.0001 0.4912 0.0028 -0.0007 -0.3880 -0.0019 0.7490 -0.0122 -0.2148 -0.0143 -0.0164 0.0043 -0.0083 -0.0116 -0.0104 ( 36.72%) 0.6060* H 16 s(100.00%) 1.0000 0.0017 30. (1.98452) BD ( 1) C 15 - H 17 ( 62.35%) 0.7897* C 15 s( 24.00%)p 3.16( 75.94%)d 0.00( 0.06%) -0.0000 0.4899 0.0041 -0.0005 0.6746 -0.0134 -0.1258 0.0041 -0.5366 -0.0188 -0.0053 -0.0201 0.0043 0.0132 0.0009 ( 37.65%) 0.6136* H 17 s(100.00%) 1.0000 0.0011 31. (1.98487) BD ( 1) C 15 - H 18 ( 62.66%) 0.7916* C 15 s( 24.03%)p 3.16( 75.91%)d 0.00( 0.06%) -0.0000 0.4902 0.0014 -0.0007 -0.5691 -0.0004 -0.6493 0.0083 -0.1156 -0.0152 0.0211 0.0033 0.0037 -0.0030 -0.0116 ( 37.34%) 0.6111* H 18 s(100.00%) 1.0000 0.0002 32. (1.97320) BD ( 1) C 22 - H 23 ( 64.54%) 0.8034* C 22 s( 26.06%)p 2.84( 73.89%)d 0.00( 0.05%) -0.0003 0.5105 -0.0001 -0.0002 0.2733 0.0077 0.8111 -0.0080 0.0764 0.0190 0.0130 0.0035 0.0042 -0.0143 -0.0114 ( 35.46%) 0.5955* H 23 s(100.00%) 1.0000 0.0030 33. (1.97065) BD ( 1) C 22 - H 24 ( 64.20%) 0.8013* C 22 s( 29.34%)p 2.41( 70.60%)d 0.00( 0.06%) -0.0002 0.5416 0.0058 -0.0004 -0.6215 0.0176 -0.1820 0.0052 0.5348 0.0165 0.0062 -0.0189 -0.0075 0.0083 0.0089 ( 35.80%) 0.5983* H 24 s(100.00%) 1.0000 0.0039 34. (1.95925) BD ( 1) C 22 - H 25 ( 64.46%) 0.8029* C 22 s( 19.64%)p 4.09( 80.29%)d 0.00( 0.07%) 0.0001 0.4432 0.0001 -0.0006 0.6981 0.0003 -0.5312 0.0111 0.1816 0.0141 -0.0215 0.0036 -0.0034 0.0027 -0.0132 ( 35.54%) 0.5961* H 25 s(100.00%) 1.0000 0.0019 35. (1.99892) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 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 36. (1.99896) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 -0.0005 0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 37. (1.99893) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0005 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 38. (1.99905) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0006 0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 39. (1.99839) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0005 -0.0000 0.0000 -0.0024 0.0001 0.0004 -0.0000 0.0013 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 40. (1.99879) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 -0.0000 0.0001 -0.0000 -0.0018 -0.0000 0.0025 -0.0001 -0.0000 0.0000 -0.0000 0.0001 0.0000 41. (1.99917) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0004 -0.0001 -0.0000 0.0008 -0.0000 -0.0003 -0.0000 -0.0005 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 42. (1.99958) CR ( 1) N 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0007 0.0000 -0.0000 0.0006 -0.0000 -0.0002 0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 43. (1.99925) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 -0.0001 -0.0000 -0.0001 0.0000 0.0007 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 44. (1.99958) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0006 0.0000 -0.0000 0.0001 -0.0000 0.0005 -0.0000 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 45. (1.99926) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0000 -0.0006 0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 46. (1.99962) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0006 0.0000 -0.0000 -0.0003 0.0000 0.0004 -0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 47. (1.99924) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0000 -0.0005 0.0000 0.0001 -0.0000 0.0004 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 48. (1.99962) CR ( 1) N 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0006 0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0005 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 49. (1.99939) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 50. (1.99922) CR ( 1) C 22 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0003 -0.0000 0.0005 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 51. (0.68662) LP*( 1) C 1 s( 0.22%)p99.99( 99.75%)d 0.14( 0.03%) 0.0000 0.0455 -0.0128 0.0020 0.4973 -0.0149 -0.8410 0.0162 -0.2053 0.0161 0.0154 0.0038 -0.0066 -0.0033 0.0009 52. (1.75286) LP ( 1) C 6 s( 47.17%)p 1.12( 52.75%)d 0.00( 0.08%) 0.0010 0.6868 0.0068 -0.0007 -0.4003 0.0158 -0.0135 0.0089 -0.6056 0.0052 -0.0028 -0.0234 0.0001 -0.0073 -0.0139 53. (1.95112) LP ( 1) N 8 s( 52.52%)p 0.90( 47.42%)d 0.00( 0.06%) -0.0009 0.7245 0.0156 -0.0010 0.6710 -0.0263 -0.1519 0.0077 -0.0144 -0.0007 0.0091 0.0013 -0.0010 -0.0198 0.0123 54. (1.95905) LP ( 1) N 10 s( 52.00%)p 0.92( 47.93%)d 0.00( 0.07%) -0.0009 0.7209 0.0167 -0.0007 0.1240 -0.0030 0.5516 -0.0190 0.3988 -0.0157 -0.0065 -0.0051 -0.0207 0.0140 0.0010 55. (1.96395) LP ( 1) N 12 s( 53.94%)p 0.85( 46.00%)d 0.00( 0.06%) -0.0008 0.7342 0.0178 -0.0004 -0.2809 0.0129 0.5571 -0.0226 -0.2644 0.0121 0.0145 -0.0068 0.0136 0.0115 0.0070 56. (1.96383) LP ( 1) N 14 s( 53.91%)p 0.85( 46.03%)d 0.00( 0.06%) -0.0008 0.7340 0.0171 -0.0004 0.0770 -0.0034 0.0418 0.0007 0.6722 -0.0270 -0.0009 -0.0048 -0.0035 0.0002 -0.0243 57. (0.00283) RY*( 1) C 1 s( 0.51%)p99.99( 91.77%)d15.00( 7.72%) -0.0000 0.0265 0.0652 0.0141 -0.0304 -0.5239 0.0101 0.7188 -0.0029 0.3542 -0.0286 -0.1491 0.1654 0.1464 0.0732 58. (0.00199) RY*( 2) C 1 s( 0.74%)p99.99( 88.96%)d13.88( 10.30%) -0.0000 0.0036 0.0814 0.0279 -0.0096 -0.6286 -0.0012 -0.6240 -0.0056 0.3240 -0.1292 -0.1218 -0.1129 -0.1343 0.2018 59. (0.00158) RY*( 3) C 1 s( 20.45%)p 3.46( 70.83%)d 0.43( 8.72%) -0.0000 -0.0110 0.4509 0.0323 -0.0164 0.5150 -0.0166 -0.0090 -0.0032 0.6651 -0.2423 -0.0270 -0.0983 0.0468 0.1263 60. (0.00073) RY*( 4) C 1 s( 39.42%)p 0.52( 20.48%)d 1.02( 40.10%) 0.0000 -0.0031 0.6253 0.0569 -0.0042 -0.1253 -0.0302 -0.0245 0.0219 -0.4325 -0.2568 0.3163 0.3323 0.1823 0.3022 61. (0.00053) RY*( 5) C 1 s( 20.15%)p 0.65( 13.19%)d 3.31( 66.66%) 0.0000 0.0198 0.4432 -0.0687 0.0049 -0.0189 -0.0020 0.1462 -0.0059 -0.3318 0.0448 -0.6195 -0.4527 -0.2742 -0.0248 62. (0.00033) RY*( 6) C 1 s( 5.85%)p 0.45( 2.65%)d15.63( 91.50%) -0.0000 0.0034 0.2390 0.0374 -0.0073 0.0462 -0.0017 -0.0931 -0.0086 0.1246 0.4482 -0.1437 0.6487 -0.4811 -0.2031 63. (0.00016) RY*( 7) C 1 s( 11.29%)p 0.43( 4.82%)d 7.43( 83.88%) 0.0000 -0.0003 0.3309 0.0584 0.0207 -0.1382 0.0114 -0.1527 0.0125 0.0714 0.4021 0.0827 -0.1667 0.5673 -0.5663 64. (0.00009) RY*( 8) C 1 s( 3.14%)p 1.94( 6.11%)d28.89( 90.75%) 65. (0.00004) RY*( 9) C 1 s( 0.87%)p 1.23( 1.07%)d99.99( 98.06%) 66. (0.00001) RY*(10) C 1 s( 97.63%)p 0.00( 0.39%)d 0.02( 1.98%) 67. (0.00369) RY*( 1) C 2 s( 18.02%)p 4.44( 79.97%)d 0.11( 2.01%) 0.0000 0.0093 0.4241 -0.0148 -0.0574 0.8129 -0.0048 -0.0554 0.0086 -0.3639 -0.0528 -0.0228 -0.0657 -0.1096 -0.0214 68. (0.00360) RY*( 2) C 2 s( 1.57%)p57.62( 90.31%)d 5.18( 8.12%) 0.0000 -0.0282 0.1218 0.0071 -0.0131 -0.0700 -0.0318 -0.9416 0.0078 0.1019 0.1574 -0.1854 -0.0812 0.0897 0.0865 69. (0.00279) RY*( 3) C 2 s( 6.61%)p 9.00( 59.47%)d 5.13( 33.92%) -0.0000 -0.0067 0.2560 0.0227 0.0006 -0.4668 0.0090 0.0619 -0.0325 -0.6098 -0.2212 -0.3906 -0.2332 -0.1985 0.2096 70. (0.00079) RY*( 4) C 2 s( 64.17%)p 0.18( 11.72%)d 0.38( 24.11%) 0.0000 -0.0032 0.7881 0.1433 0.0010 -0.2941 0.0044 0.0703 -0.0005 0.1606 0.0704 0.2031 0.2694 0.1068 -0.3331 71. (0.00039) RY*( 5) C 2 s( 0.84%)p 9.47( 7.94%)d99.99( 91.22%) 0.0000 -0.0031 0.0844 0.0353 0.0006 -0.0532 0.0144 -0.0656 0.0027 0.2684 0.0190 0.3238 -0.2930 -0.8462 0.0708 72. (0.00010) RY*( 6) C 2 s( 3.80%)p 6.79( 25.80%)d18.52( 70.40%) -0.0000 0.0020 0.1919 0.0345 0.0134 0.0935 0.0026 0.0404 0.0032 0.4975 -0.7277 -0.1722 -0.1409 0.1622 0.3140 73. (0.00008) RY*( 7) C 2 s( 0.29%)p55.65( 15.99%)d99.99( 83.73%) 74. (0.00004) RY*( 8) C 2 s( 28.70%)p 0.20( 5.78%)d 2.28( 65.52%) 75. (0.00002) RY*( 9) C 2 s( 73.05%)p 0.03( 1.86%)d 0.34( 25.08%) 76. (0.00001) RY*(10) C 2 s( 3.05%)p 0.42( 1.28%)d31.40( 95.67%) 77. (0.00507) RY*( 1) C 3 s( 0.32%)p99.99( 94.46%)d16.32( 5.22%) -0.0000 -0.0191 0.0499 0.0186 -0.0188 -0.5490 -0.0236 -0.7829 0.0108 0.1711 -0.2119 0.0621 0.0018 -0.0586 -0.0053 78. (0.00286) RY*( 2) C 3 s( 4.34%)p19.53( 84.78%)d 2.51( 10.88%) 0.0000 -0.0070 0.2082 0.0028 0.0089 0.1109 0.0006 0.1351 0.0217 0.9037 -0.0218 -0.1656 0.2273 -0.0998 -0.1389 79. (0.00239) RY*( 3) C 3 s( 5.39%)p17.38( 93.73%)d 0.16( 0.88%) -0.0000 0.0126 0.2281 -0.0417 0.0328 -0.7827 -0.0321 0.5667 -0.0010 -0.0382 -0.0668 -0.0059 0.0102 0.0642 0.0082 80. (0.00095) RY*( 4) C 3 s( 86.65%)p 0.09( 7.59%)d 0.07( 5.76%) -0.0000 0.0012 0.9264 0.0907 0.0178 0.1610 0.0021 -0.1243 -0.0066 -0.1849 0.1483 0.0057 -0.1508 -0.1132 -0.0003 81. (0.00014) RY*( 5) C 3 s( 6.68%)p 0.28( 1.85%)d13.70( 91.47%) 0.0000 -0.0000 0.1264 0.2254 -0.0151 0.0536 0.0172 -0.0848 0.0036 -0.0890 -0.1643 -0.3351 0.3754 0.7954 0.0427 82. (0.00007) RY*( 6) C 3 s( 1.29%)p 4.94( 6.37%)d71.65( 92.34%) 83. (0.00005) RY*( 7) C 3 s( 0.91%)p 6.72( 6.12%)d99.99( 92.97%) 84. (0.00002) RY*( 8) C 3 s( 0.36%)p 4.82( 1.72%)d99.99( 97.93%) 85. (0.00002) RY*( 9) C 3 s( 94.04%)p 0.01( 0.94%)d 0.05( 5.02%) 86. (0.00002) RY*(10) C 3 s( 0.07%)p36.88( 2.61%)d99.99( 97.32%) 87. (0.00409) RY*( 1) C 4 s( 2.42%)p38.17( 92.28%)d 2.19( 5.31%) -0.0000 0.0128 0.1546 0.0097 0.0204 0.8178 -0.0203 0.1156 -0.0183 -0.4894 -0.1341 -0.1504 0.0562 0.0939 -0.0217 88. (0.00200) RY*( 2) C 4 s( 1.14%)p78.93( 90.20%)d 7.58( 8.66%) 0.0000 -0.0018 0.1062 0.0117 0.0057 0.3463 -0.0015 -0.7255 -0.0093 0.5055 0.0518 -0.0784 0.1719 0.1994 0.0919 89. (0.00157) RY*( 3) C 4 s( 8.00%)p10.40( 83.24%)d 1.09( 8.76%) -0.0000 -0.0080 0.2815 0.0266 0.0134 -0.3622 0.0021 -0.5539 -0.0037 -0.6279 0.1452 -0.1520 -0.1396 0.1204 -0.0970 90. (0.00066) RY*( 4) C 4 s( 3.71%)p 0.20( 0.76%)d25.72( 95.53%) -0.0000 0.0025 0.1922 -0.0142 0.0077 0.0427 0.0117 0.0024 0.0087 0.0738 -0.2893 0.2796 -0.7353 0.2696 0.4244 91. (0.00050) RY*( 5) C 4 s( 47.14%)p 0.27( 12.79%)d 0.85( 40.07%) -0.0000 0.0022 0.6865 -0.0103 0.0158 -0.0845 0.0019 0.2438 -0.0090 0.2471 0.0517 -0.5811 -0.0508 -0.2103 0.1165 92. (0.00034) RY*( 6) C 4 s( 19.82%)p 0.36( 7.13%)d 3.68( 73.04%) 0.0000 0.0022 0.4443 -0.0291 0.0015 -0.0709 -0.0171 0.2559 0.0029 0.0234 0.2975 0.4270 0.3411 0.5830 -0.0579 93. (0.00022) RY*( 7) C 4 s( 1.58%)p 3.57( 5.63%)d58.84( 92.79%) -0.0000 -0.0014 -0.0070 0.1254 0.0133 -0.1180 -0.0006 -0.0399 0.0160 -0.2009 -0.1380 0.0688 0.4656 -0.1487 0.8156 94. (0.00015) RY*( 8) C 4 s( 11.98%)p 0.20( 2.39%)d 7.15( 85.62%) -0.0000 -0.0011 0.3230 0.1244 0.0057 -0.1072 0.0183 -0.1053 -0.0056 0.0308 -0.7637 0.2744 0.2205 -0.1816 -0.3407 95. (0.00007) RY*( 9) C 4 s( 10.06%)p 0.51( 5.08%)d 8.44( 84.86%) 96. (0.00001) RY*(10) C 4 s( 94.14%)p 0.01( 0.71%)d 0.05( 5.15%) 97. (0.00421) RY*( 1) C 5 s( 0.25%)p99.99( 96.37%)d13.68( 3.39%) 0.0000 0.0003 0.0492 0.0076 -0.0046 -0.3643 -0.0016 0.4706 0.0172 -0.7805 0.0224 0.1210 0.0855 0.0828 0.0674 98. (0.00345) RY*( 2) C 5 s( 0.64%)p99.99( 95.07%)d 6.66( 4.28%) 0.0000 -0.0042 0.0793 -0.0110 -0.0157 -0.3479 -0.0041 0.7048 0.0102 0.5766 -0.0390 -0.1675 -0.0010 0.1148 -0.0098 99. (0.00189) RY*( 3) C 5 s( 71.04%)p 0.36( 25.39%)d 0.05( 3.57%) 0.0000 0.0011 0.8429 0.0044 -0.0134 -0.3853 -0.0016 -0.3235 0.0130 0.0203 -0.1170 -0.0763 -0.0866 -0.0122 0.0924 100. (0.00098) RY*( 4) C 5 s( 19.22%)p 2.40( 46.10%)d 1.80( 34.68%) -0.0000 -0.0019 0.4330 0.0687 0.0103 0.5671 -0.0134 0.3713 -0.0103 0.0340 -0.0021 0.5211 -0.0761 -0.2618 0.0292 101. (0.00060) RY*( 5) C 5 s( 0.84%)p 0.30( 0.25%)d99.99( 98.91%) -0.0000 0.0001 0.0905 0.0133 0.0042 -0.0440 -0.0019 0.0229 0.0039 -0.0065 0.1839 -0.2239 0.6710 -0.5890 -0.3288 102. (0.00047) RY*( 6) C 5 s( 0.48%)p 3.86( 1.87%)d99.99( 97.64%) -0.0000 0.0022 0.0584 -0.0378 -0.0013 0.0693 0.0014 -0.0802 -0.0082 0.0861 -0.3660 0.3086 0.6622 0.5529 -0.0560 103. (0.00046) RY*( 7) C 5 s( 3.31%)p 7.17( 23.75%)d22.01( 72.94%) -0.0000 0.0098 0.1482 -0.1053 -0.0019 0.4421 -0.0038 0.1472 -0.0217 -0.1411 -0.1307 -0.6437 0.1613 0.0962 0.5125 104. (0.00032) RY*( 8) C 5 s( 9.98%)p 0.54( 5.44%)d 8.47( 84.58%) 0.0000 0.0068 0.2393 -0.2062 0.0064 0.2175 0.0189 0.0423 0.0092 -0.0690 0.6095 -0.1759 -0.0561 0.4719 -0.4664 105. (0.00027) RY*( 9) C 5 s( 0.40%)p13.48( 5.45%)d99.99( 94.15%) 0.0000 -0.0061 -0.0344 0.0531 -0.0086 -0.1457 0.0202 -0.0928 -0.0197 0.1542 0.6506 0.2603 0.2475 0.0398 0.6226 106. (0.00002) RY*(10) C 5 s( 93.83%)p 0.01( 0.50%)d 0.06( 5.66%) 107. (0.00288) RY*( 1) C 6 s( 0.14%)p99.99( 97.68%)d15.18( 2.18%) -0.0000 0.0071 -0.0171 0.0331 -0.0002 -0.9141 0.0103 -0.2715 -0.0169 -0.2590 -0.0534 -0.1131 0.0102 0.0461 -0.0628 108. (0.00170) RY*( 2) C 6 s( 26.77%)p 2.57( 68.75%)d 0.17( 4.48%) -0.0000 0.0128 0.5123 0.0714 0.0025 0.2158 0.0284 -0.7998 0.0044 0.0177 -0.0451 0.0826 0.0601 0.1199 0.1340 109. (0.00162) RY*( 3) C 6 s( 19.37%)p 3.67( 71.05%)d 0.49( 9.58%) 0.0000 0.0149 0.4339 0.0721 0.0143 -0.3221 -0.0129 0.2837 0.0022 0.7252 -0.1245 0.2176 0.0453 0.0691 0.1617 110. (0.00073) RY*( 4) C 6 s( 22.63%)p 0.67( 15.22%)d 2.75( 62.15%) -0.0000 -0.0007 0.4737 0.0432 0.0154 -0.0112 -0.0102 0.1892 -0.0005 -0.3406 -0.0926 0.2069 0.0709 -0.7306 -0.1768 111. (0.00051) RY*( 5) C 6 s( 26.92%)p 1.33( 35.71%)d 1.39( 37.37%) -0.0000 -0.0116 0.5169 0.0438 0.0075 0.0447 0.0157 0.4051 -0.0082 -0.4366 0.0607 -0.2643 0.0011 0.5379 0.1037 112. (0.00038) RY*( 6) C 6 s( 1.73%)p 0.47( 0.81%)d56.20( 97.46%) 0.0000 0.0045 0.0945 -0.0916 -0.0110 -0.0857 -0.0142 -0.0192 -0.0038 0.0065 0.8646 0.3680 -0.2462 0.0599 -0.1658 113. (0.00010) RY*( 7) C 6 s( 0.85%)p 0.57( 0.48%)d99.99( 98.67%) -0.0000 0.0009 -0.0385 0.0840 0.0204 -0.0349 -0.0342 0.0075 -0.0103 0.0431 0.4369 -0.3270 0.6235 -0.2430 0.4909 114. (0.00007) RY*( 8) C 6 s( 3.67%)p 2.01( 7.37%)d24.24( 88.96%) 115. (0.00003) RY*( 9) C 6 s( 97.33%)p 0.00( 0.14%)d 0.03( 2.53%) 116. (0.00004) RY*(10) C 6 s( 0.56%)p 5.84( 3.26%)d99.99( 96.18%) 117. (0.02690) RY*( 1) C 7 s( 22.10%)p 3.50( 77.36%)d 0.02( 0.54%) 0.0000 0.0579 0.4643 -0.0448 0.0686 -0.8492 -0.0058 0.2135 -0.0061 -0.0455 -0.0289 -0.0216 0.0130 0.0567 -0.0270 118. (0.00374) RY*( 2) C 7 s( 52.29%)p 0.27( 14.27%)d 0.64( 33.43%) 0.0000 -0.0229 0.7144 0.1100 0.0437 0.3695 -0.0131 -0.0447 -0.0364 -0.0287 0.2171 0.4581 -0.1487 0.2278 0.0580 119. (0.00238) RY*( 3) C 7 s( 6.22%)p10.07( 62.67%)d 5.00( 31.11%) 0.0000 -0.0201 0.1984 0.1499 0.0198 0.2888 0.0239 0.6533 -0.0043 -0.3399 -0.4473 -0.1659 0.1794 -0.2197 0.0554 120. (0.00149) RY*( 4) C 7 s( 8.14%)p 7.16( 58.32%)d 4.12( 33.53%) 0.0000 -0.0154 0.1761 0.2240 0.0185 0.0099 -0.0120 -0.4298 0.0058 -0.6308 0.2711 -0.4952 0.0995 -0.0575 0.0580 121. (0.00057) RY*( 5) C 7 s( 8.49%)p 4.91( 41.66%)d 5.87( 49.85%) 0.0000 0.0103 0.2768 0.0906 0.0102 0.1418 -0.0031 0.0371 0.0088 0.6284 0.0561 -0.6226 0.1229 0.1576 0.2604 122. (0.00025) RY*( 6) C 7 s( 6.10%)p 5.62( 34.30%)d 9.77( 59.60%) 0.0000 0.0036 0.2375 0.0680 0.0146 -0.0199 0.0060 -0.5671 -0.0050 0.1439 -0.7055 0.0671 -0.0127 -0.3046 -0.0295 123. (0.00012) RY*( 7) C 7 s( 9.31%)p 0.52( 4.86%)d 9.22( 85.83%) -0.0000 0.0338 0.0362 0.3011 0.0003 -0.0547 0.0007 0.0972 -0.0024 0.1902 0.3576 0.0712 -0.2563 -0.8043 0.1133 124. (0.00007) RY*( 8) C 7 s( 45.19%)p 0.05( 2.08%)d 1.17( 52.74%) 125. (0.00003) RY*( 9) C 7 s( 1.16%)p 1.61( 1.88%)d83.29( 96.96%) 126. (0.00002) RY*(10) C 7 s( 40.86%)p 0.07( 2.94%)d 1.38( 56.20%) 127. (0.00272) RY*( 1) N 8 s( 71.67%)p 0.38( 27.06%)d 0.02( 1.28%) 0.0000 0.0206 0.8456 0.0354 -0.0259 0.4005 0.0085 -0.1163 -0.0032 0.3097 0.0321 0.0757 -0.0198 -0.0554 0.0505 128. (0.00105) RY*( 2) N 8 s( 7.34%)p12.40( 90.96%)d 0.23( 1.70%) -0.0000 0.0066 0.2671 0.0446 -0.0079 0.1033 0.0017 -0.2085 0.0065 -0.9249 -0.0422 -0.1143 0.0137 -0.0333 0.0300 129. (0.00027) RY*( 3) N 8 s( 0.40%)p99.99( 95.05%)d11.44( 4.55%) -0.0000 -0.0066 0.0468 -0.0418 0.0038 -0.4423 0.0084 -0.8518 -0.0079 0.1709 -0.1945 -0.0754 -0.0282 0.0341 0.0094 130. (0.00016) RY*( 4) N 8 s( 19.45%)p 3.14( 60.99%)d 1.01( 19.56%) -0.0000 -0.0260 0.4348 -0.0696 0.0019 -0.6583 -0.0082 0.4166 0.0027 -0.0543 -0.2044 -0.0033 0.0008 0.3379 -0.1990 131. (0.00002) RY*( 5) N 8 s( 0.95%)p 7.09( 6.71%)d97.52( 92.34%) 132. (0.00002) RY*( 6) N 8 s( 14.50%)p 0.74( 10.67%)d 5.16( 74.83%) 133. (0.00000) RY*( 7) N 8 s( 0.65%)p 5.49( 3.60%)d99.99( 95.75%) 134. (0.00000) RY*( 8) N 8 s( 0.17%)p 2.12( 0.35%)d99.99( 99.48%) 135. (0.00000) RY*( 9) N 8 s( 83.58%)p 0.05( 4.02%)d 0.15( 12.40%) 136. (0.00000) RY*(10) N 8 s( 1.32%)p 1.36( 1.79%)d73.54( 96.89%) 137. (0.02680) RY*( 1) C 9 s( 23.07%)p 3.32( 76.57%)d 0.02( 0.36%) 0.0000 0.0574 0.4747 -0.0448 0.0244 -0.1708 0.0619 -0.6666 0.0351 -0.5352 0.0112 0.0072 0.0403 -0.0420 -0.0087 138. (0.00381) RY*( 2) C 9 s( 56.25%)p 0.31( 17.71%)d 0.46( 26.03%) 0.0000 -0.0206 0.7381 0.1316 -0.0065 0.1313 0.0534 0.3759 0.0072 0.1251 0.3098 0.2734 -0.0401 0.2083 0.2112 139. (0.00184) RY*( 3) C 9 s( 3.18%)p20.11( 63.93%)d10.35( 32.89%) 0.0000 -0.0085 0.1574 0.0832 0.0305 0.7048 0.0031 0.1902 -0.0070 -0.3247 -0.4841 -0.2558 0.0814 -0.1490 0.0167 140. (0.00125) RY*( 4) C 9 s( 12.07%)p 2.77( 33.48%)d 4.51( 54.45%) 0.0000 -0.0065 0.2229 0.2664 -0.0006 -0.4310 0.0130 0.3595 0.0216 -0.1382 -0.1322 -0.2752 -0.3546 -0.2444 -0.5156 141. (0.00058) RY*( 5) C 9 s( 1.79%)p16.32( 29.28%)d38.43( 68.93%) 0.0000 -0.0020 0.0432 0.1268 0.0020 -0.5009 0.0119 0.1939 -0.0080 -0.0641 -0.4774 -0.1502 0.3253 0.1836 0.5471 142. (0.00022) RY*( 6) C 9 s( 12.12%)p 5.73( 69.38%)d 1.53( 18.50%) -0.0000 0.0186 0.2578 0.2332 0.0065 0.0649 0.0064 -0.4266 0.0043 0.7124 -0.3261 -0.1548 -0.1726 -0.1511 0.0459 143. (0.00010) RY*( 7) C 9 s( 12.64%)p 0.35( 4.46%)d 6.56( 82.90%) -0.0000 0.0286 -0.1496 0.3213 -0.0005 0.1086 -0.0056 -0.1276 -0.0066 -0.1281 0.0496 -0.2849 -0.4370 0.7434 0.0426 144. (0.00006) RY*( 8) C 9 s( 26.09%)p 0.09( 2.23%)d 2.75( 71.68%) 145. (0.00004) RY*( 9) C 9 s( 5.77%)p 0.42( 2.44%)d15.92( 91.80%) 146. (0.00002) RY*(10) C 9 s( 46.81%)p 0.02( 0.93%)d 1.12( 52.26%) 147. (0.00280) RY*( 1) N 10 s( 72.47%)p 0.36( 25.73%)d 0.02( 1.80%) -0.0000 0.0218 0.8506 0.0263 -0.0057 0.0634 -0.0250 0.1724 -0.0189 0.4718 -0.0180 -0.0019 -0.0736 0.0933 0.0595 148. (0.00123) RY*( 2) N 10 s( 5.43%)p17.11( 92.95%)d 0.30( 1.62%) -0.0000 0.0043 0.2298 0.0387 -0.0009 -0.3364 -0.0108 0.6718 0.0031 -0.6041 -0.0690 -0.0598 -0.0234 -0.0687 -0.0506 149. (0.00036) RY*( 3) N 10 s( 1.25%)p74.78( 93.58%)d 4.13( 5.17%) -0.0000 -0.0011 0.1116 -0.0075 -0.0023 0.8889 -0.0054 0.1095 0.0039 -0.3656 0.1451 0.1545 -0.0269 0.0643 -0.0437 150. (0.00017) RY*( 4) N 10 s( 20.59%)p 3.04( 62.65%)d 0.81( 16.76%) -0.0000 -0.0245 0.4448 -0.0865 -0.0033 -0.1520 0.0003 -0.6301 0.0033 -0.4543 0.0458 0.0440 0.3323 -0.2236 0.0555 151. (0.00002) RY*( 5) N 10 s( 8.50%)p 0.31( 2.61%)d10.46( 88.89%) 152. (0.00002) RY*( 6) N 10 s( 9.56%)p 0.95( 9.12%)d 8.51( 81.32%) 153. (0.00001) RY*( 7) N 10 s( 0.04%)p66.12( 2.93%)d99.99( 97.02%) 154. (0.00000) RY*( 8) N 10 s( 81.50%)p 0.05( 4.46%)d 0.17( 14.04%) 155. (0.00001) RY*( 9) N 10 s( 0.09%)p69.28( 6.26%)d99.99( 93.65%) 156. (0.00001) RY*(10) N 10 s( 0.56%)p 1.66( 0.94%)d99.99( 98.50%) 157. (0.02041) RY*( 1) C 11 s( 23.13%)p 3.30( 76.31%)d 0.02( 0.55%) 0.0000 0.0561 0.4732 -0.0652 -0.0137 0.3731 0.0565 -0.7136 -0.0266 0.3326 -0.0469 0.0212 -0.0436 -0.0252 -0.0184 158. (0.00377) RY*( 2) C 11 s( 29.57%)p 2.17( 64.24%)d 0.21( 6.19%) 0.0000 -0.0209 0.5309 0.1158 0.0065 0.5417 0.0381 0.5806 -0.0116 -0.1010 -0.1532 0.0396 0.0511 0.1850 0.0088 159. (0.00240) RY*( 3) C 11 s( 20.21%)p 3.45( 69.66%)d 0.50( 10.13%) 0.0000 -0.0093 0.4351 0.1123 -0.0147 -0.3004 0.0138 -0.2302 -0.0245 -0.7432 0.0300 -0.1177 0.1718 -0.1152 -0.2093 160. (0.00128) RY*( 4) C 11 s( 29.08%)p 2.15( 62.43%)d 0.29( 8.49%) 0.0000 -0.0100 0.5281 0.1085 -0.0173 -0.6228 0.0251 0.2197 -0.0026 0.4328 0.1356 0.0596 -0.1679 -0.0809 0.1680 161. (0.00026) RY*( 5) C 11 s( 16.14%)p 0.52( 8.38%)d 4.68( 75.48%) -0.0000 0.0197 -0.0439 0.3989 0.0010 0.0970 0.0037 -0.1603 0.0138 -0.2202 0.4835 0.1219 -0.1995 0.3798 0.5675 162. (0.00014) RY*( 6) C 11 s( 2.58%)p 3.16( 8.16%)d34.55( 89.25%) -0.0000 0.0089 -0.0089 0.1602 -0.0130 0.2327 -0.0077 0.1181 -0.0054 0.1153 0.5713 -0.5762 0.0354 -0.4695 -0.1115 163. (0.00005) RY*( 7) C 11 s( 0.02%)p99.99( 1.95%)d99.99( 98.03%) 164. (0.00004) RY*( 8) C 11 s( 0.51%)p 8.88( 4.51%)d99.99( 94.98%) 165. (0.00003) RY*( 9) C 11 s( 77.31%)p 0.04( 3.05%)d 0.25( 19.64%) 166. (0.00002) RY*(10) C 11 s( 1.36%)p 1.16( 1.58%)d71.52( 97.07%) 167. (0.00247) RY*( 1) N 12 s( 77.38%)p 0.28( 21.94%)d 0.01( 0.68%) -0.0000 0.0236 0.8791 0.0221 0.0147 -0.1958 -0.0263 0.3474 0.0110 -0.2436 0.0440 -0.0124 0.0355 0.0482 0.0334 168. (0.00016) RY*( 2) N 12 s( 21.49%)p 2.83( 60.89%)d 0.82( 17.62%) 0.0000 -0.0253 0.4494 -0.1111 0.0004 0.2774 -0.0018 -0.6594 0.0005 0.3117 -0.2361 0.1268 -0.2517 -0.1776 -0.0970 169. (0.00010) RY*( 3) N 12 s( 1.11%)p86.18( 95.78%)d 2.79( 3.10%) 0.0000 -0.0032 -0.0380 0.0983 -0.0153 0.6649 0.0039 -0.0148 0.0019 -0.7178 -0.0444 0.0955 -0.1349 -0.0241 0.0342 170. (0.00003) RY*( 4) N 12 s( 1.24%)p77.78( 96.52%)d 1.80( 2.23%) 171. (0.00000) RY*( 5) N 12 s( 97.08%)p 0.03( 2.84%)d 0.00( 0.08%) 172. (0.00001) RY*( 6) N 12 s( 0.66%)p 9.47( 6.21%)d99.99( 93.13%) 173. (0.00000) RY*( 7) N 12 s( 0.18%)p17.71( 3.18%)d99.99( 96.65%) 174. (0.00001) RY*( 8) N 12 s( 0.60%)p12.74( 7.62%)d99.99( 91.78%) 175. (0.00001) RY*( 9) N 12 s( 0.16%)p22.53( 3.71%)d99.99( 96.13%) 176. (0.00000) RY*(10) N 12 s( 0.08%)p33.63( 2.54%)d99.99( 97.39%) 177. (0.02112) RY*( 1) C 13 s( 24.09%)p 3.13( 75.43%)d 0.02( 0.48%) 0.0000 0.0554 0.4840 -0.0597 0.0059 -0.0708 0.0141 -0.0800 0.0607 -0.8597 0.0075 0.0220 0.0061 0.0031 0.0646 178. (0.00332) RY*( 2) C 13 s( 7.59%)p11.25( 85.38%)d 0.93( 7.03%) 0.0000 -0.0103 0.2655 0.0728 0.0104 0.6173 0.0168 0.6866 0.0136 0.0295 -0.0763 -0.1606 -0.1835 -0.0083 0.0701 179. (0.00241) RY*( 3) C 13 s( 30.23%)p 2.05( 62.04%)d 0.26( 7.73%) 0.0000 -0.0106 0.5229 0.1695 0.0123 0.4432 -0.0107 -0.5789 0.0319 0.2959 0.0482 -0.1042 0.2438 0.0096 -0.0677 180. (0.00199) RY*( 4) C 13 s( 40.44%)p 1.33( 53.65%)d 0.15( 5.91%) 0.0000 -0.0150 0.6112 0.1751 -0.0109 -0.5753 0.0138 0.2808 0.0306 0.3542 0.0560 0.2022 -0.0985 0.0175 -0.0709 181. (0.00039) RY*( 5) C 13 s( 10.29%)p 0.74( 7.64%)d 7.98( 82.07%) -0.0000 0.0163 -0.0875 0.3082 -0.0116 0.2190 0.0074 -0.1376 -0.0024 -0.0964 -0.1122 0.6224 -0.4695 0.0659 -0.4427 182. (0.00015) RY*( 6) C 13 s( 0.29%)p27.20( 7.91%)d99.99( 91.80%) 0.0000 0.0100 0.0467 0.0251 0.0121 -0.1418 0.0152 -0.2400 -0.0014 0.0320 -0.1538 -0.6112 -0.7143 -0.0771 -0.0682 183. (0.00009) RY*( 7) C 13 s( 12.92%)p 0.31( 3.96%)d 6.44( 83.12%) 184. (0.00003) RY*( 8) C 13 s( 7.00%)p 0.41( 2.86%)d12.88( 90.15%) 185. (0.00002) RY*( 9) C 13 s( 0.83%)p 0.22( 0.18%)d99.99( 98.98%) 186. (0.00003) RY*(10) C 13 s( 66.27%)p 0.02( 1.18%)d 0.49( 32.55%) 187. (0.00227) RY*( 1) N 14 s( 75.51%)p 0.31( 23.72%)d 0.01( 0.77%) -0.0000 0.0232 0.8683 0.0254 -0.0035 -0.0532 -0.0027 -0.0060 -0.0308 0.4831 0.0008 -0.0342 -0.0281 -0.0012 -0.0754 188. (0.00031) RY*( 2) N 14 s( 0.84%)p99.99( 98.99%)d 0.20( 0.17%) -0.0000 0.0064 -0.0262 0.0875 -0.0138 0.9521 0.0018 -0.2479 0.0069 0.1473 -0.0330 0.0085 -0.0132 -0.0020 0.0192 189. (0.00015) RY*( 3) N 14 s( 21.38%)p 2.58( 55.14%)d 1.10( 23.48%) 0.0000 -0.0243 0.4579 -0.0595 -0.0029 0.0915 -0.0006 -0.1127 0.0046 -0.7282 -0.0014 0.0781 0.0243 0.0088 0.4776 190. (0.00006) RY*( 4) N 14 s( 0.30%)p99.99( 97.01%)d 8.91( 2.69%) 191. (0.00000) RY*( 5) N 14 s( 98.72%)p 0.01( 1.17%)d 0.00( 0.11%) 192. (0.00000) RY*( 6) N 14 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 193. (0.00001) RY*( 7) N 14 s( 0.00%)p 1.00( 1.17%)d84.76( 98.83%) 194. (0.00001) RY*( 8) N 14 s( 0.01%)p 1.00( 1.28%)d77.14( 98.71%) 195. (0.00000) RY*( 9) N 14 s( 0.00%)p 1.00( 0.60%)d99.99( 99.40%) 196. (0.00001) RY*(10) N 14 s( 3.22%)p 6.77( 21.81%)d23.27( 74.97%) 197. (0.00203) RY*( 1) C 15 s( 1.33%)p68.25( 90.81%)d 5.91( 7.86%) 0.0000 -0.0057 0.1151 0.0046 -0.0096 -0.6632 -0.0140 -0.6737 0.0001 0.1186 -0.1139 -0.1749 -0.1421 -0.0336 0.1172 198. (0.00179) RY*( 2) C 15 s( 1.16%)p73.68( 85.35%)d11.64( 13.49%) 0.0000 -0.0056 0.1072 0.0079 -0.0144 -0.6291 0.0158 0.6687 0.0020 0.1007 0.0914 -0.2344 0.2390 0.0345 0.1151 199. (0.00049) RY*( 3) C 15 s( 49.43%)p 0.83( 41.08%)d 0.19( 9.50%) -0.0000 -0.0097 0.7028 0.0155 0.0063 -0.0281 0.0057 -0.0775 0.0214 -0.6352 0.1684 0.1626 0.1779 0.0922 -0.0039 200. (0.00022) RY*( 4) C 15 s( 37.27%)p 1.57( 58.68%)d 0.11( 4.05%) 0.0000 0.0158 0.5867 0.1682 0.0012 0.1878 0.0007 -0.0293 -0.0154 0.7419 0.0834 0.1464 0.1030 0.0390 -0.0029 201. (0.00008) RY*( 5) C 15 s( 3.63%)p 3.16( 11.49%)d23.37( 84.87%) 202. (0.00002) RY*( 6) C 15 s( 8.55%)p 1.04( 8.86%)d 9.66( 82.59%) 203. (0.00002) RY*( 7) C 15 s( 1.35%)p 1.54( 2.07%)d71.74( 96.58%) 204. (0.00001) RY*( 8) C 15 s( 0.01%)p 1.00( 0.24%)d99.99( 99.76%) 205. (0.00001) RY*( 9) C 15 s( 0.36%)p 0.56( 0.20%)d99.99( 99.43%) 206. (0.00000) RY*(10) C 15 s( 96.94%)p 0.01( 1.42%)d 0.02( 1.64%) 207. (0.00108) RY*( 1) H 16 s(100.00%) -0.0017 1.0000 208. (0.00083) RY*( 1) H 17 s(100.00%) -0.0011 1.0000 209. (0.00064) RY*( 1) H 18 s(100.00%) -0.0002 1.0000 210. (0.00192) RY*( 1) H 19 s(100.00%) -0.0046 1.0000 211. (0.00082) RY*( 1) H 20 s(100.00%) -0.0019 1.0000 212. (0.00146) RY*( 1) H 21 s(100.00%) -0.0051 1.0000 213. (0.00268) RY*( 1) C 22 s( 24.11%)p 2.11( 50.86%)d 1.04( 25.02%) -0.0000 -0.0206 0.4906 0.0007 0.0151 0.6160 0.0090 0.2779 -0.0084 0.2270 -0.1777 -0.2821 -0.1161 -0.0520 0.3506 214. (0.00214) RY*( 2) C 22 s( 0.36%)p99.99( 96.12%)d 9.90( 3.52%) 0.0000 -0.0020 -0.0165 0.0573 0.0126 0.5865 -0.0081 -0.5802 0.0198 -0.5292 0.1299 0.0359 0.0979 -0.0274 -0.0819 215. (0.00094) RY*( 3) C 22 s( 1.54%)p54.92( 84.65%)d 8.96( 13.81%) -0.0000 -0.0129 0.1196 -0.0308 -0.0023 0.0176 -0.0199 -0.5518 -0.0126 0.7356 0.2230 -0.0159 0.2796 -0.0818 -0.0569 216. (0.00043) RY*( 4) C 22 s( 3.02%)p 2.21( 6.69%)d29.87( 90.29%) -0.0000 -0.0006 0.1680 0.0447 -0.0139 0.1310 0.0019 -0.1154 -0.0132 0.1898 -0.1271 0.5202 -0.6759 0.2186 -0.3339 217. (0.00016) RY*( 5) C 22 s( 10.38%)p 1.71( 17.71%)d 6.93( 71.91%) 0.0000 -0.0012 0.3172 0.0567 -0.0101 0.1599 -0.0027 0.3880 0.0031 -0.0296 0.1448 0.4469 0.5854 0.1548 -0.3630 218. (0.00017) RY*( 6) C 22 s( 42.66%)p 0.82( 34.98%)d 0.52( 22.37%) 0.0000 0.0144 0.6419 0.1195 -0.0043 -0.4390 0.0050 -0.3141 0.0083 -0.2413 -0.3667 0.1392 0.1044 -0.0849 0.2273 219. (0.00006) RY*( 7) C 22 s( 11.45%)p 0.46( 5.23%)d 7.28( 83.32%) 220. (0.00001) RY*( 8) C 22 s( 1.56%)p 1.18( 1.84%)d62.03( 96.60%) 221. (0.00002) RY*( 9) C 22 s( 7.42%)p 0.16( 1.17%)d12.33( 91.42%) 222. (0.00000) RY*(10) C 22 s( 97.58%)p 0.01( 0.94%)d 0.02( 1.48%) 223. (0.00159) RY*( 1) H 23 s(100.00%) -0.0030 1.0000 224. (0.00167) RY*( 1) H 24 s(100.00%) -0.0039 1.0000 225. (0.00131) RY*( 1) H 25 s(100.00%) -0.0019 1.0000 226. (0.00428) RY*( 1) H 26 s(100.00%) 0.0084 1.0000 227. (0.04520) BD*( 1) C 1 - C 2 ( 49.15%) 0.7011* C 1 s( 9.63%)p 9.37( 90.25%)d 0.01( 0.12%) 0.0001 0.3094 -0.0247 0.0006 -0.7211 0.0135 -0.4988 -0.0185 0.3648 -0.0101 0.0237 -0.0133 -0.0089 0.0161 -0.0087 ( 50.85%) -0.7131* C 2 s( 32.56%)p 2.07( 67.38%)d 0.00( 0.06%) 0.0004 0.5704 0.0145 0.0009 0.6316 0.0306 0.4489 -0.0394 -0.2663 -0.0066 0.0156 -0.0101 -0.0106 0.0049 -0.0109 228. (0.03323) BD*( 1) C 1 - C 22 ( 45.40%) 0.6738* C 1 s( 45.28%)p 1.21( 54.66%)d 0.00( 0.06%) 0.0002 -0.6729 0.0036 -0.0006 -0.4541 -0.0141 -0.1688 0.0066 -0.5580 -0.0182 -0.0010 -0.0013 -0.0075 0.0061 -0.0231 ( 54.60%) -0.7389* C 22 s( 24.89%)p 3.01( 75.03%)d 0.00( 0.08%) -0.0004 -0.4988 0.0079 -0.0011 0.2245 -0.0174 0.1606 0.0028 0.8208 0.0139 -0.0003 -0.0075 -0.0111 0.0008 -0.0248 229. (0.04459) BD*( 1) C 1 - H 26 ( 30.79%) 0.5548* C 1 s( 44.80%)p 1.23( 55.09%)d 0.00( 0.11%) -0.0000 -0.6693 -0.0086 0.0008 0.1561 -0.0149 -0.1177 0.0155 0.7156 0.0117 0.0036 -0.0308 0.0014 -0.0113 0.0017 ( 69.21%) -0.8320* H 26 s(100.00%) -1.0000 0.0084 230. (0.02994) BD*( 1) C 2 - C 3 ( 49.38%) 0.7027* C 2 s( 32.36%)p 2.09( 67.60%)d 0.00( 0.04%) 0.0000 -0.5685 0.0196 -0.0029 0.7436 0.0349 -0.1357 0.0141 0.3205 -0.0228 0.0102 -0.0084 0.0059 -0.0115 0.0099 ( 50.62%) -0.7115* C 3 s( 30.34%)p 2.29( 69.61%)d 0.00( 0.05%) -0.0001 -0.5506 0.0165 -0.0023 -0.5772 -0.0199 0.3616 0.0342 0.4801 -0.0129 0.0103 0.0152 -0.0038 -0.0095 0.0061 231. (0.06740) BD*( 2) C 2 - C 3 ( 50.39%) 0.7098* C 2 s( 6.53%)p14.31( 93.40%)d 0.01( 0.07%) 0.0000 0.2554 -0.0034 0.0020 -0.1184 -0.0247 0.3679 -0.0100 0.8853 -0.0133 -0.0092 -0.0223 0.0096 -0.0064 -0.0031 ( 49.61%) -0.7044* C 3 s( 7.16%)p12.95( 92.77%)d 0.01( 0.07%) 0.0002 0.2675 -0.0103 0.0007 0.5051 0.0037 0.1436 -0.0179 0.8071 -0.0126 0.0022 0.0184 -0.0070 0.0128 -0.0097 232. (0.02216) BD*( 1) C 2 - H 21 ( 35.76%) 0.5980* C 2 s( 28.46%)p 2.51( 71.49%)d 0.00( 0.05%) -0.0004 0.5335 0.0060 -0.0034 0.1743 -0.0108 -0.8021 0.0080 0.2022 -0.0087 -0.0086 -0.0000 -0.0088 -0.0151 -0.0096 ( 64.24%) -0.8015* H 21 s(100.00%) 1.0000 0.0051 233. (0.02570) BD*( 1) C 3 - C 4 ( 51.71%) 0.7191* C 3 s( 32.74%)p 2.05( 67.22%)d 0.00( 0.04%) -0.0001 0.5721 0.0060 0.0012 -0.2207 -0.0341 0.7662 -0.0043 -0.1874 0.0135 -0.0061 0.0002 -0.0101 -0.0137 -0.0099 ( 48.29%) -0.6949* C 4 s( 26.40%)p 2.79( 73.55%)d 0.00( 0.05%) 0.0001 0.5138 -0.0048 0.0004 0.2750 -0.0192 -0.7778 -0.0106 0.2332 0.0112 -0.0114 0.0034 -0.0100 -0.0127 -0.0082 234. (0.01329) BD*( 1) C 3 - H 20 ( 36.86%) 0.6071* C 3 s( 29.71%)p 2.36( 70.24%)d 0.00( 0.05%) -0.0005 0.5450 0.0093 -0.0029 -0.6006 0.0111 -0.5095 0.0075 0.2861 -0.0012 0.0168 -0.0087 -0.0085 0.0019 -0.0089 ( 63.14%) -0.7946* H 20 s(100.00%) 1.0000 0.0019 235. (0.03977) BD*( 1) C 4 - C 5 ( 52.72%) 0.7261* C 4 s( 25.17%)p 2.97( 74.77%)d 0.00( 0.06%) 0.0005 0.5016 -0.0109 0.0001 0.6097 0.0020 0.5932 0.0029 0.1551 0.0029 0.0199 0.0058 0.0056 0.0016 -0.0107 ( 47.28%) -0.6876* C 5 s( 30.88%)p 2.24( 69.08%)d 0.00( 0.04%) -0.0004 0.5556 -0.0064 -0.0000 -0.5057 -0.0018 -0.6343 -0.0061 -0.1808 -0.0016 0.0173 0.0061 -0.0006 0.0035 -0.0086 236. (0.01675) BD*( 1) C 4 - C 15 ( 47.05%) 0.6859* C 4 s( 26.89%)p 2.72( 73.08%)d 0.00( 0.03%) 0.0001 -0.5185 0.0045 -0.0003 0.2310 0.0184 -0.0144 0.0013 0.8227 0.0013 -0.0001 -0.0079 -0.0004 -0.0006 -0.0169 ( 52.95%) -0.7277* C 15 s( 27.82%)p 2.59( 72.14%)d 0.00( 0.05%) -0.0005 -0.5273 0.0116 -0.0024 -0.2637 0.0082 -0.0227 0.0003 -0.8069 -0.0132 -0.0006 -0.0116 -0.0007 -0.0020 -0.0183 237. (0.01992) BD*( 1) C 4 - H 19 ( 35.24%) 0.5937* C 4 s( 21.56%)p 3.63( 78.37%)d 0.00( 0.07%) -0.0004 0.4641 0.0158 -0.0008 -0.7056 0.0106 0.2045 -0.0075 0.4937 -0.0116 -0.0077 -0.0209 0.0065 0.0120 0.0003 ( 64.76%) -0.8047* H 19 s(100.00%) 1.0000 0.0046 238. (0.20165) BD*( 1) C 5 - C 6 ( 39.60%) 0.6293* C 5 s( 16.32%)p 5.13( 83.68%)d 0.00( 0.00%) -0.0027 -0.4039 -0.0063 0.0021 -0.7903 0.0307 0.1526 -0.0055 0.4336 -0.0040 -0.0019 0.0010 0.0039 -0.0038 0.0009 ( 60.40%) -0.7771* C 6 s( 9.45%)p 9.57( 90.48%)d 0.01( 0.06%) 0.0027 -0.3072 -0.0114 0.0044 0.5126 0.0096 0.3968 0.0000 -0.6958 0.0192 0.0083 0.0090 0.0063 -0.0029 -0.0211 239. (0.03376) BD*( 1) C 5 - C 11 ( 48.34%) 0.6953* C 5 s( 25.63%)p 2.90( 74.29%)d 0.00( 0.08%) 0.0004 -0.5063 -0.0021 -0.0008 0.2813 0.0020 -0.7548 -0.0094 0.3066 0.0027 0.0181 -0.0065 0.0072 0.0154 0.0115 ( 51.66%) -0.7187* C 11 s( 51.49%)p 0.94( 48.46%)d 0.00( 0.05%) -0.0003 -0.7160 -0.0480 -0.0003 -0.3051 0.0037 0.5805 -0.0227 -0.2320 0.0109 0.0139 -0.0050 0.0097 0.0096 0.0071 240. (0.03739) BD*( 1) C 5 - C 13 ( 48.74%) 0.6982* C 5 s( 27.16%)p 2.68( 72.77%)d 0.00( 0.07%) 0.0004 -0.5211 0.0066 -0.0013 -0.1998 -0.0144 -0.0613 0.0035 -0.8268 -0.0116 -0.0008 -0.0057 -0.0080 0.0025 -0.0253 ( 51.26%) -0.7159* C 13 s( 51.77%)p 0.93( 48.18%)d 0.00( 0.05%) -0.0002 -0.7181 -0.0449 0.0005 0.0781 -0.0060 0.0701 -0.0037 0.6858 -0.0223 -0.0001 -0.0043 -0.0043 -0.0001 -0.0204 241. (0.03758) BD*( 1) C 6 - C 7 ( 52.73%) 0.7262* C 6 s( 25.52%)p 2.91( 74.33%)d 0.01( 0.14%) -0.0014 0.5050 -0.0155 0.0024 0.7469 0.0077 -0.4209 -0.0086 0.0873 -0.0230 -0.0109 0.0168 -0.0078 0.0281 -0.0136 ( 47.27%) -0.6875* C 7 s( 51.75%)p 0.93( 48.20%)d 0.00( 0.05%) 0.0008 0.7176 0.0509 -0.0007 -0.6850 0.0242 0.1055 -0.0004 -0.0125 -0.0291 -0.0065 -0.0017 0.0013 0.0184 -0.0112 242. (0.03412) BD*( 1) C 6 - C 9 ( 53.75%) 0.7332* C 6 s( 17.86%)p 4.59( 81.97%)d 0.01( 0.17%) 0.0002 0.4222 -0.0188 0.0030 0.1300 -0.0047 0.8136 0.0265 0.3742 -0.0017 0.0209 0.0141 0.0304 -0.0100 0.0029 ( 46.25%) -0.6801* C 9 s( 52.98%)p 0.89( 46.98%)d 0.00( 0.04%) 0.0006 0.7262 0.0494 -0.0006 -0.1937 -0.0023 -0.5416 0.0273 -0.3717 -0.0052 0.0075 0.0040 0.0154 -0.0109 -0.0043 243. (0.01891) BD*( 1) C 7 - N 8 ( 57.64%) 0.7592* C 7 s( 47.42%)p 1.11( 52.55%)d 0.00( 0.03%) -0.0002 0.6861 -0.0581 -0.0016 0.6989 0.0706 -0.1065 -0.0100 0.1433 -0.0096 -0.0050 0.0045 -0.0008 0.0143 -0.0085 ( 42.36%) -0.6508* N 8 s( 45.92%)p 1.17( 53.72%)d 0.01( 0.36%) 0.0000 0.6770 -0.0285 0.0016 -0.6761 -0.0083 0.2145 0.0038 0.1846 0.0027 -0.0254 -0.0137 0.0027 0.0437 -0.0287 244. (0.12269) BD*( 2) C 7 - N 8 ( 55.70%) 0.7463* C 7 s( 0.82%)p99.99( 99.11%)d 0.09( 0.07%) 0.0006 -0.0842 0.0333 0.0016 -0.0420 -0.0021 0.3931 -0.0041 0.9137 -0.0008 0.0108 0.0243 -0.0031 0.0038 0.0014 ( 44.30%) -0.6656* N 8 s( 1.54%)p63.56( 98.06%)d 0.26( 0.40%) 0.0001 -0.1240 0.0074 -0.0001 0.2274 0.0047 0.3289 0.0052 0.9058 0.0144 -0.0162 -0.0555 0.0134 -0.0195 0.0094 245. (0.06059) BD*( 3) C 7 - N 8 ( 51.88%) 0.7203* C 7 s( 0.14%)p99.99( 99.80%)d 0.36( 0.05%) -0.0000 0.0340 -0.0169 -0.0009 0.1808 -0.0004 0.9066 -0.0182 -0.3782 0.0045 0.0198 -0.0069 0.0026 0.0084 -0.0017 ( 48.12%) -0.6937* N 8 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0057 -0.0026 -0.0002 0.1904 0.0029 0.9046 0.0192 -0.3754 -0.0071 -0.0528 0.0242 -0.0026 -0.0241 -0.0014 246. (0.01759) BD*( 1) C 9 - N 10 ( 57.73%) 0.7598* C 9 s( 46.18%)p 1.16( 53.79%)d 0.00( 0.03%) -0.0001 0.6766 -0.0638 -0.0019 0.0994 0.0209 0.5359 0.0597 0.4854 0.0351 0.0034 0.0026 0.0143 -0.0074 0.0028 ( 42.27%) -0.6502* N 10 s( 47.74%)p 1.09( 51.89%)d 0.01( 0.36%) 0.0000 0.6903 -0.0310 0.0010 -0.1275 0.0002 -0.6142 -0.0079 -0.3540 -0.0065 0.0149 0.0090 0.0461 -0.0342 -0.0042 247. (0.09956) BD*( 2) C 9 - N 10 ( 55.32%) 0.7438* C 9 s( 0.39%)p99.99( 99.54%)d 0.18( 0.07%) 0.0003 0.0618 0.0062 0.0007 0.9612 -0.0183 -0.2658 0.0146 0.0093 0.0131 0.0177 0.0176 -0.0023 0.0089 0.0002 ( 44.68%) -0.6684* N 10 s( 0.01%)p 1.00( 99.60%)d 0.00( 0.39%) -0.0000 -0.0088 0.0016 -0.0003 0.9706 0.0169 -0.2296 -0.0037 0.0316 0.0010 -0.0471 -0.0344 0.0055 -0.0218 -0.0016 248. (0.08418) BD*( 3) C 9 - N 10 ( 51.52%) 0.7178* C 9 s( 0.66%)p99.99( 99.29%)d 0.08( 0.05%) 0.0004 -0.0768 0.0257 0.0011 -0.1643 0.0064 -0.5845 -0.0028 0.7900 -0.0082 -0.0039 0.0010 0.0031 0.0086 0.0203 ( 48.48%) -0.6963* N 10 s( 0.25%)p99.99( 99.34%)d 1.65( 0.41%) 0.0001 -0.0498 0.0027 -0.0001 -0.1488 -0.0038 -0.5108 -0.0086 0.8426 0.0139 0.0133 -0.0042 -0.0254 -0.0252 -0.0513 249. (0.01097) BD*( 1) C 11 - N 12 ( 57.83%) 0.7604* C 11 s( 48.08%)p 1.08( 51.89%)d 0.00( 0.03%) -0.0002 0.6909 -0.0585 -0.0032 -0.2258 -0.0259 0.6176 0.0559 -0.2863 -0.0258 -0.0088 0.0043 -0.0099 -0.0084 -0.0040 ( 42.17%) -0.6494* N 12 s( 45.98%)p 1.17( 53.67%)d 0.01( 0.35%) 0.0000 0.6772 -0.0349 0.0005 0.3385 0.0045 -0.5749 -0.0061 0.3026 0.0046 -0.0351 0.0173 -0.0339 -0.0249 -0.0149 250. (0.02508) BD*( 2) C 11 - N 12 ( 53.94%) 0.7344* C 11 s( 0.02%)p99.99( 99.92%)d 3.68( 0.06%) 0.0002 -0.0127 -0.0034 -0.0002 0.4709 -0.0105 0.5170 -0.0077 0.7141 -0.0086 0.0037 -0.0129 0.0083 -0.0155 -0.0120 ( 46.06%) -0.6787* N 12 s( 0.08%)p99.99( 99.51%)d 4.79( 0.40%) -0.0000 -0.0290 0.0011 0.0001 0.4373 0.0061 0.5821 0.0088 0.6818 0.0095 -0.0092 0.0271 -0.0212 0.0417 0.0322 251. (0.02760) BD*( 3) C 11 - N 12 ( 51.63%) 0.7185* C 11 s( 0.50%)p99.99( 99.45%)d 0.09( 0.05%) 0.0004 -0.0703 -0.0090 -0.0021 0.7957 -0.0119 0.0933 -0.0020 -0.5937 0.0033 0.0132 -0.0018 -0.0099 -0.0091 0.0102 ( 48.37%) -0.6955* N 12 s( 0.02%)p99.99( 99.58%)d20.54( 0.40%) 0.0001 -0.0139 -0.0006 0.0003 0.7815 0.0146 0.1240 0.0001 -0.6077 -0.0094 -0.0388 0.0056 0.0349 0.0247 -0.0252 252. (0.01187) BD*( 1) C 13 - N 14 ( 57.71%) 0.7596* C 13 s( 48.00%)p 1.08( 51.97%)d 0.00( 0.03%) -0.0003 0.6906 -0.0557 -0.0027 0.1556 0.0020 0.0737 0.0097 0.6970 0.0651 0.0001 0.0048 0.0024 0.0002 0.0159 ( 42.29%) -0.6503* N 14 s( 45.88%)p 1.17( 53.77%)d 0.01( 0.35%) 0.0000 0.6765 -0.0336 0.0006 -0.0181 0.0001 -0.0190 0.0012 -0.7328 -0.0091 -0.0001 0.0079 0.0055 0.0003 0.0585 253. (0.02596) BD*( 2) C 13 - N 14 ( 53.92%) 0.7343* C 13 s( 0.03%)p99.99( 99.91%)d 2.36( 0.06%) 0.0001 -0.0154 -0.0057 -0.0007 0.2506 -0.0004 0.9570 -0.0136 -0.1426 0.0045 0.0022 0.0059 0.0240 0.0006 -0.0044 ( 46.08%) -0.6788* N 14 s( 0.08%)p99.99( 99.51%)d 4.79( 0.41%) -0.0000 -0.0291 0.0015 0.0002 0.2619 0.0052 0.9607 0.0143 -0.0582 -0.0003 -0.0085 -0.0163 -0.0603 0.0035 0.0081 254. (0.04189) BD*( 3) C 13 - N 14 ( 52.00%) 0.7211* C 13 s( 0.26%)p99.99( 99.69%)d 0.18( 0.05%) 0.0005 -0.0502 0.0078 -0.0007 0.9519 -0.0134 -0.2697 0.0068 -0.1333 -0.0055 -0.0003 0.0203 -0.0065 0.0011 -0.0045 ( 48.00%) -0.6928* N 14 s( 0.14%)p99.99( 99.45%)d 2.77( 0.40%) 0.0001 -0.0380 0.0021 0.0001 0.9596 0.0150 -0.2659 -0.0025 -0.0519 -0.0004 -0.0036 -0.0599 0.0169 -0.0088 0.0069 255. (0.00848) BD*( 1) C 15 - H 16 ( 36.72%) 0.6060* C 15 s( 24.13%)p 3.14( 75.81%)d 0.00( 0.06%) 0.0001 -0.4912 -0.0028 0.0007 0.3880 0.0019 -0.7490 0.0122 0.2148 0.0143 0.0164 -0.0043 0.0083 0.0116 0.0104 ( 63.28%) -0.7955* H 16 s(100.00%) -1.0000 -0.0017 256. (0.00748) BD*( 1) C 15 - H 17 ( 37.65%) 0.6136* C 15 s( 24.00%)p 3.16( 75.94%)d 0.00( 0.06%) 0.0000 -0.4899 -0.0041 0.0005 -0.6746 0.0134 0.1258 -0.0041 0.5366 0.0188 0.0053 0.0201 -0.0043 -0.0132 -0.0009 ( 62.35%) -0.7897* H 17 s(100.00%) -1.0000 -0.0011 257. (0.00382) BD*( 1) C 15 - H 18 ( 37.34%) 0.6111* C 15 s( 24.03%)p 3.16( 75.91%)d 0.00( 0.06%) 0.0000 -0.4902 -0.0014 0.0007 0.5691 0.0004 0.6493 -0.0083 0.1156 0.0152 -0.0211 -0.0033 -0.0037 0.0030 0.0116 ( 62.66%) -0.7916* H 18 s(100.00%) -1.0000 -0.0002 258. (0.01689) BD*( 1) C 22 - H 23 ( 35.46%) 0.5955* C 22 s( 26.06%)p 2.84( 73.89%)d 0.00( 0.05%) 0.0003 -0.5105 0.0001 0.0002 -0.2733 -0.0077 -0.8111 0.0080 -0.0764 -0.0190 -0.0130 -0.0035 -0.0042 0.0143 0.0114 ( 64.54%) -0.8034* H 23 s(100.00%) -1.0000 -0.0030 259. (0.01553) BD*( 1) C 22 - H 24 ( 35.80%) 0.5983* C 22 s( 29.34%)p 2.41( 70.60%)d 0.00( 0.06%) 0.0002 -0.5416 -0.0058 0.0004 0.6215 -0.0176 0.1820 -0.0052 -0.5348 -0.0165 -0.0062 0.0189 0.0075 -0.0083 -0.0089 ( 64.20%) -0.8013* H 24 s(100.00%) -1.0000 -0.0039 260. (0.01152) BD*( 1) C 22 - H 25 ( 35.54%) 0.5961* C 22 s( 19.64%)p 4.09( 80.29%)d 0.00( 0.07%) -0.0001 -0.4432 -0.0001 0.0006 -0.6981 -0.0003 0.5312 -0.0111 -0.1816 -0.0141 0.0215 -0.0036 0.0034 -0.0027 0.0132 ( 64.46%) -0.8029* H 25 s(100.00%) -1.0000 -0.0019 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 71.5 214.0 68.0 216.2 4.1 109.3 31.7 2.3 2. BD ( 1) C 1 - C 22 20.8 42.2 40.7 19.1 22.8 162.5 218.3 3.5 3. BD ( 1) C 1 - H 26 135.2 170.8 166.5 144.1 33.2 -- -- -- 4. BD ( 1) C 2 - C 3 83.5 159.4 110.7 171.1 29.5 123.1 326.5 29.2 5. BD ( 2) C 2 - C 3 83.5 159.4 23.8 111.8 68.0 33.4 13.9 69.1 6. BD ( 1) C 2 - H 21 75.6 281.3 76.6 281.6 1.1 -- -- -- 7. BD ( 1) C 3 - C 4 105.2 107.1 102.2 108.5 3.2 73.6 288.0 1.5 9. BD ( 1) C 4 - C 5 77.9 46.8 79.5 44.3 3.0 102.6 231.6 4.7 10. BD ( 1) C 4 - C 15 162.5 181.9 163.1 177.0 1.6 -- -- -- 11. BD ( 1) C 4 - H 19 56.0 165.8 56.3 164.2 1.3 -- -- -- 12. BD ( 1) C 5 - C 6 126.0 357.2 119.0 349.0 9.8 44.1 217.2 31.4 13. BD ( 1) C 5 - C 11 108.8 115.2 110.8 110.3 4.9 70.8 298.4 3.1 14. BD ( 1) C 5 - C 13 11.3 30.9 14.8 15.1 5.0 171.6 222.6 3.5 15. BD ( 1) C 6 - C 7 87.9 348.3 85.8 330.3 18.0 93.6 171.0 3.1 16. BD ( 1) C 6 - C 9 57.1 71.6 66.3 81.5 12.7 124.4 249.1 2.6 17. BD ( 1) C 7 - N 8 91.5 346.9 80.3 351.4 12.1 75.4 162.3 13.8 18. BD ( 2) C 7 - N 8 91.5 346.9 156.8 276.5 81.0 156.2 235.2 82.8 19. BD ( 3) C 7 - N 8 91.5 346.9 112.4 78.5 90.9 112.1 78.2 89.4 20. BD ( 1) C 9 - N 10 54.2 78.7 49.4 78.6 4.8 119.6 258.4 6.2 21. BD ( 2) C 9 - N 10 54.2 78.7 88.7 345.1 92.2 91.8 166.7 90.6 22. BD ( 3) C 9 - N 10 54.2 78.7 142.1 75.0 88.0 147.7 73.6 86.4 23. BD ( 1) C 11 - N 12 114.0 115.5 113.5 110.5 4.6 65.5 300.6 4.6 24. BD ( 2) C 11 - N 12 114.0 115.5 135.8 227.9 87.2 133.1 233.1 88.2 25. BD ( 3) C 11 - N 12 114.0 115.5 53.2 186.6 90.5 52.6 188.9 87.7 26. BD ( 1) C 13 - N 14 7.7 28.4 13.2 27.9 5.5 178.0 224.7 5.8 27. BD ( 2) C 13 - N 14 7.7 28.4 81.9 255.1 87.2 86.7 254.7 88.0 28. BD ( 3) C 13 - N 14 7.7 28.4 81.9 164.3 87.5 87.0 164.6 87.4 32. BD ( 1) C 22 - H 23 80.7 68.5 83.6 70.7 3.6 -- -- -- 33. BD ( 1) C 22 - H 24 41.2 197.4 48.8 196.3 7.6 -- -- -- 34. BD ( 1) C 22 - H 25 78.7 322.9 77.3 323.3 1.5 -- -- -- 51. LP*( 1) C 1 -- -- 101.2 300.3 -- -- -- -- 52. LP ( 1) C 6 -- -- 147.4 180.7 -- -- -- -- 53. LP ( 1) N 8 -- -- 91.3 347.4 -- -- -- -- 54. LP ( 1) N 10 -- -- 54.9 77.2 -- -- -- -- 55. LP ( 1) N 12 -- -- 112.9 116.6 -- -- -- -- 56. LP ( 1) N 14 -- -- 7.5 30.0 -- -- -- -- 238. BD*( 1) C 5 - C 6 126.0 357.2 119.0 349.0 9.8 44.1 217.2 31.4 244. BD*( 2) C 7 - N 8 91.5 346.9 156.8 276.5 81.0 156.2 235.2 82.8 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 77. RY*( 1) C 3 1.59 1.77 0.048 1. BD ( 1) C 1 - C 2 / 79. RY*( 3) C 3 1.23 1.29 0.036 1. BD ( 1) C 1 - C 2 /119. RY*( 3) C 7 0.66 1.99 0.033 1. BD ( 1) C 1 - C 2 /213. RY*( 1) C 22 1.61 1.83 0.049 1. BD ( 1) C 1 - C 2 /226. RY*( 1) H 26 0.86 1.44 0.032 1. BD ( 1) C 1 - C 2 /227. BD*( 1) C 1 - C 2 1.43 0.92 0.032 1. BD ( 1) C 1 - C 2 /228. BD*( 1) C 1 - C 22 0.91 0.87 0.025 1. BD ( 1) C 1 - C 2 /229. BD*( 1) C 1 - H 26 4.53 0.92 0.058 1. BD ( 1) C 1 - C 2 /230. BD*( 1) C 2 - C 3 2.11 1.12 0.044 1. BD ( 1) C 1 - C 2 /231. BD*( 2) C 2 - C 3 0.91 0.73 0.023 1. BD ( 1) C 1 - C 2 /234. BD*( 1) C 3 - H 20 2.61 1.04 0.047 1. BD ( 1) C 1 - C 2 /258. BD*( 1) C 22 - H 23 3.33 1.03 0.053 1. BD ( 1) C 1 - C 2 /259. BD*( 1) C 22 - H 24 0.85 1.00 0.026 2. BD ( 1) C 1 - C 22 / 51. LP*( 1) C 1 1.01 0.48 0.024 2. BD ( 1) C 1 - C 22 / 67. RY*( 1) C 2 0.75 1.36 0.029 2. BD ( 1) C 1 - C 22 / 69. RY*( 3) C 2 0.93 1.81 0.037 2. BD ( 1) C 1 - C 22 /226. RY*( 1) H 26 2.03 1.48 0.049 2. BD ( 1) C 1 - C 22 /227. BD*( 1) C 1 - C 2 4.93 0.96 0.062 2. BD ( 1) C 1 - C 22 /230. BD*( 1) C 2 - C 3 4.06 1.16 0.062 2. BD ( 1) C 1 - C 22 /231. BD*( 2) C 2 - C 3 0.89 0.78 0.024 2. BD ( 1) C 1 - C 22 /238. BD*( 1) C 5 - C 6 1.25 0.62 0.026 2. BD ( 1) C 1 - C 22 /245. BD*( 3) C 7 - N 8 2.50 0.77 0.039 2. BD ( 1) C 1 - C 22 /260. BD*( 1) C 22 - H 25 0.58 1.06 0.022 3. BD ( 1) C 1 - H 26 / 51. LP*( 1) C 1 0.83 0.40 0.020 3. BD ( 1) C 1 - H 26 / 69. RY*( 3) C 2 0.60 1.73 0.030 3. BD ( 1) C 1 - H 26 / 70. RY*( 4) C 2 0.71 1.99 0.034 3. BD ( 1) C 1 - H 26 /214. RY*( 2) C 22 1.52 1.43 0.043 3. BD ( 1) C 1 - H 26 /227. BD*( 1) C 1 - C 2 7.60 0.89 0.074 3. BD ( 1) C 1 - H 26 /231. BD*( 2) C 2 - C 3 6.31 0.70 0.060 3. BD ( 1) C 1 - H 26 /232. BD*( 1) C 2 - H 21 3.68 0.99 0.055 3. BD ( 1) C 1 - H 26 /233. BD*( 1) C 3 - C 4 0.58 0.97 0.021 3. BD ( 1) C 1 - H 26 /238. BD*( 1) C 5 - C 6 4.93 0.54 0.047 3. BD ( 1) C 1 - H 26 /241. BD*( 1) C 6 - C 7 0.66 0.96 0.023 3. BD ( 1) C 1 - H 26 /242. BD*( 1) C 6 - C 9 4.29 0.96 0.058 3. BD ( 1) C 1 - H 26 /245. BD*( 3) C 7 - N 8 1.52 0.69 0.029 3. BD ( 1) C 1 - H 26 /259. BD*( 1) C 22 - H 24 0.89 0.97 0.027 4. BD ( 1) C 2 - C 3 / 58. RY*( 2) C 1 0.96 1.67 0.036 4. BD ( 1) C 2 - C 3 / 87. RY*( 1) C 4 1.48 1.77 0.046 4. BD ( 1) C 2 - C 3 /227. BD*( 1) C 1 - C 2 0.58 1.00 0.022 4. BD ( 1) C 2 - C 3 /229. BD*( 1) C 1 - H 26 1.11 1.00 0.030 4. BD ( 1) C 2 - C 3 /232. BD*( 1) C 2 - H 21 1.72 1.11 0.039 4. BD ( 1) C 2 - C 3 /233. BD*( 1) C 3 - C 4 1.84 1.08 0.040 4. BD ( 1) C 2 - C 3 /234. BD*( 1) C 3 - H 20 1.32 1.12 0.034 4. BD ( 1) C 2 - C 3 /237. BD*( 1) C 4 - H 19 0.87 1.08 0.027 5. BD ( 2) C 2 - C 3 / 51. LP*( 1) C 1 3.12 0.22 0.028 5. BD ( 2) C 2 - C 3 /232. BD*( 1) C 2 - H 21 0.62 0.81 0.020 5. BD ( 2) C 2 - C 3 /235. BD*( 1) C 4 - C 5 0.84 0.70 0.022 5. BD ( 2) C 2 - C 3 /236. BD*( 1) C 4 - C 15 2.88 0.73 0.041 5. BD ( 2) C 2 - C 3 /258. BD*( 1) C 22 - H 23 0.82 0.81 0.023 6. BD ( 1) C 2 - H 21 / 51. LP*( 1) C 1 5.95 0.38 0.051 6. BD ( 1) C 2 - H 21 / 57. RY*( 1) C 1 0.56 1.30 0.024 6. BD ( 1) C 2 - H 21 / 77. RY*( 1) C 3 1.45 1.71 0.045 6. BD ( 1) C 2 - H 21 /230. BD*( 1) C 2 - C 3 1.42 1.06 0.035 6. BD ( 1) C 2 - H 21 /231. BD*( 2) C 2 - C 3 0.53 0.67 0.017 6. BD ( 1) C 2 - H 21 /233. BD*( 1) C 3 - C 4 5.64 0.94 0.065 7. BD ( 1) C 3 - C 4 / 67. RY*( 1) C 2 1.52 1.36 0.041 7. BD ( 1) C 3 - C 4 / 68. RY*( 2) C 2 1.28 1.78 0.043 7. BD ( 1) C 3 - C 4 /198. RY*( 2) C 15 0.81 1.56 0.032 7. BD ( 1) C 3 - C 4 /230. BD*( 1) C 2 - C 3 2.27 1.17 0.046 7. BD ( 1) C 3 - C 4 /231. BD*( 2) C 2 - C 3 0.86 0.78 0.023 7. BD ( 1) C 3 - C 4 /232. BD*( 1) C 2 - H 21 2.80 1.07 0.049 7. BD ( 1) C 3 - C 4 /235. BD*( 1) C 4 - C 5 0.82 0.96 0.025 7. BD ( 1) C 3 - C 4 /236. BD*( 1) C 4 - C 15 0.93 1.00 0.027 7. BD ( 1) C 3 - C 4 /237. BD*( 1) C 4 - H 19 0.78 1.04 0.025 7. BD ( 1) C 3 - C 4 /239. BD*( 1) C 5 - C 11 1.42 1.02 0.034 7. BD ( 1) C 3 - C 4 /255. BD*( 1) C 15 - H 16 1.70 1.08 0.038 8. BD ( 1) C 3 - H 20 / 68. RY*( 2) C 2 1.25 1.67 0.041 8. BD ( 1) C 3 - H 20 / 87. RY*( 1) C 4 0.54 1.62 0.026 8. BD ( 1) C 3 - H 20 /227. BD*( 1) C 1 - C 2 6.11 0.84 0.064 8. BD ( 1) C 3 - H 20 /230. BD*( 1) C 2 - C 3 1.80 1.05 0.039 8. BD ( 1) C 3 - H 20 /231. BD*( 2) C 2 - C 3 0.56 0.66 0.017 8. BD ( 1) C 3 - H 20 /235. BD*( 1) C 4 - C 5 2.56 0.85 0.042 9. BD ( 1) C 4 - C 5 / 79. RY*( 3) C 3 0.65 1.35 0.027 9. BD ( 1) C 4 - C 5 /158. RY*( 2) C 11 1.21 1.65 0.040 9. BD ( 1) C 4 - C 5 /178. RY*( 2) C 13 1.44 1.52 0.042 9. BD ( 1) C 4 - C 5 /197. RY*( 1) C 15 0.82 1.52 0.032 9. BD ( 1) C 4 - C 5 /233. BD*( 1) C 3 - C 4 0.94 1.05 0.028 9. BD ( 1) C 4 - C 5 /234. BD*( 1) C 3 - H 20 1.38 1.09 0.035 9. BD ( 1) C 4 - C 5 /236. BD*( 1) C 4 - C 15 0.68 1.01 0.024 9. BD ( 1) C 4 - C 5 /239. BD*( 1) C 5 - C 11 1.51 1.03 0.035 9. BD ( 1) C 4 - C 5 /240. BD*( 1) C 5 - C 13 1.49 1.05 0.035 9. BD ( 1) C 4 - C 5 /249. BD*( 1) C 11 - N 12 4.39 1.52 0.074 9. BD ( 1) C 4 - C 5 /250. BD*( 2) C 11 - N 12 2.33 0.75 0.038 9. BD ( 1) C 4 - C 5 /252. BD*( 1) C 13 - N 14 3.75 1.51 0.068 9. BD ( 1) C 4 - C 5 /253. BD*( 2) C 13 - N 14 2.16 0.74 0.036 9. BD ( 1) C 4 - C 5 /257. BD*( 1) C 15 - H 18 0.93 1.08 0.029 10. BD ( 1) C 4 - C 15 / 78. RY*( 2) C 3 1.31 1.44 0.039 10. BD ( 1) C 4 - C 15 / 97. RY*( 1) C 5 0.71 1.60 0.030 10. BD ( 1) C 4 - C 15 /231. BD*( 2) C 2 - C 3 3.39 0.75 0.045 10. BD ( 1) C 4 - C 15 /233. BD*( 1) C 3 - C 4 1.33 1.01 0.033 10. BD ( 1) C 4 - C 15 /235. BD*( 1) C 4 - C 5 0.86 0.93 0.025 10. BD ( 1) C 4 - C 15 /237. BD*( 1) C 4 - H 19 0.74 1.01 0.024 10. BD ( 1) C 4 - C 15 /240. BD*( 1) C 5 - C 13 2.14 1.01 0.042 11. BD ( 1) C 4 - H 19 / 98. RY*( 2) C 5 0.74 1.50 0.030 11. BD ( 1) C 4 - H 19 /198. RY*( 2) C 15 0.59 1.43 0.026 11. BD ( 1) C 4 - H 19 /230. BD*( 1) C 2 - C 3 4.04 1.03 0.058 11. BD ( 1) C 4 - H 19 /238. BD*( 1) C 5 - C 6 4.78 0.48 0.044 11. BD ( 1) C 4 - H 19 /256. BD*( 1) C 15 - H 17 2.66 0.94 0.045 12. BD ( 1) C 5 - C 6 / 51. LP*( 1) C 1 29.86 0.19 0.071 12. BD ( 1) C 5 - C 6 / 89. RY*( 3) C 4 0.70 1.30 0.031 12. BD ( 1) C 5 - C 6 /237. BD*( 1) C 4 - H 19 2.33 0.75 0.042 12. BD ( 1) C 5 - C 6 /238. BD*( 1) C 5 - C 6 1.01 0.32 0.017 12. BD ( 1) C 5 - C 6 /244. BD*( 2) C 7 - N 8 1.03 0.50 0.022 12. BD ( 1) C 5 - C 6 /245. BD*( 3) C 7 - N 8 2.13 0.47 0.032 12. BD ( 1) C 5 - C 6 /246. BD*( 1) C 9 - N 10 0.85 1.25 0.033 12. BD ( 1) C 5 - C 6 /247. BD*( 2) C 9 - N 10 3.44 0.48 0.040 12. BD ( 1) C 5 - C 6 /248. BD*( 3) C 9 - N 10 10.41 0.47 0.070 12. BD ( 1) C 5 - C 6 /249. BD*( 1) C 11 - N 12 0.85 1.22 0.033 12. BD ( 1) C 5 - C 6 /251. BD*( 3) C 11 - N 12 6.86 0.45 0.056 12. BD ( 1) C 5 - C 6 /252. BD*( 1) C 13 - N 14 1.15 1.21 0.038 12. BD ( 1) C 5 - C 6 /254. BD*( 3) C 13 - N 14 7.50 0.44 0.058 13. BD ( 1) C 5 - C 11 / 88. RY*( 2) C 4 0.67 1.66 0.030 13. BD ( 1) C 5 - C 11 /167. RY*( 1) N 12 2.39 2.49 0.069 13. BD ( 1) C 5 - C 11 /179. RY*( 3) C 13 1.03 1.71 0.038 13. BD ( 1) C 5 - C 11 /233. BD*( 1) C 3 - C 4 2.69 1.11 0.049 13. BD ( 1) C 5 - C 11 /235. BD*( 1) C 4 - C 5 1.00 1.04 0.029 13. BD ( 1) C 5 - C 11 /240. BD*( 1) C 5 - C 13 0.80 1.11 0.027 13. BD ( 1) C 5 - C 11 /241. BD*( 1) C 6 - C 7 0.54 1.10 0.022 13. BD ( 1) C 5 - C 11 /247. BD*( 2) C 9 - N 10 0.69 0.84 0.022 13. BD ( 1) C 5 - C 11 /249. BD*( 1) C 11 - N 12 4.88 1.59 0.079 13. BD ( 1) C 5 - C 11 /252. BD*( 1) C 13 - N 14 3.54 1.57 0.067 13. BD ( 1) C 5 - C 11 /253. BD*( 2) C 13 - N 14 2.46 0.81 0.040 13. BD ( 1) C 5 - C 11 /254. BD*( 3) C 13 - N 14 0.94 0.80 0.025 14. BD ( 1) C 5 - C 13 / 87. RY*( 1) C 4 0.82 1.83 0.035 14. BD ( 1) C 5 - C 13 /159. RY*( 3) C 11 0.93 1.71 0.036 14. BD ( 1) C 5 - C 13 /187. RY*( 1) N 14 2.26 2.46 0.067 14. BD ( 1) C 5 - C 13 /235. BD*( 1) C 4 - C 5 0.99 1.05 0.029 14. BD ( 1) C 5 - C 13 /236. BD*( 1) C 4 - C 15 1.89 1.09 0.040 14. BD ( 1) C 5 - C 13 /239. BD*( 1) C 5 - C 11 0.75 1.11 0.026 14. BD ( 1) C 5 - C 13 /249. BD*( 1) C 11 - N 12 3.53 1.61 0.067 14. BD ( 1) C 5 - C 13 /250. BD*( 2) C 11 - N 12 2.06 0.84 0.037 14. BD ( 1) C 5 - C 13 /252. BD*( 1) C 13 - N 14 5.37 1.59 0.083 15. BD ( 1) C 6 - C 7 / 51. LP*( 1) C 1 4.66 0.49 0.051 15. BD ( 1) C 6 - C 7 /127. RY*( 1) N 8 2.36 2.39 0.069 15. BD ( 1) C 6 - C 7 /137. RY*( 1) C 9 0.73 1.40 0.029 15. BD ( 1) C 6 - C 7 /138. RY*( 2) C 9 1.33 2.14 0.049 15. BD ( 1) C 6 - C 7 /147. RY*( 1) N 10 0.66 2.39 0.036 15. BD ( 1) C 6 - C 7 /227. BD*( 1) C 1 - C 2 4.33 0.97 0.059 15. BD ( 1) C 6 - C 7 /242. BD*( 1) C 6 - C 9 1.42 1.04 0.035 15. BD ( 1) C 6 - C 7 /243. BD*( 1) C 7 - N 8 4.07 1.52 0.072 15. BD ( 1) C 6 - C 7 /246. BD*( 1) C 9 - N 10 8.24 1.55 0.103 15. BD ( 1) C 6 - C 7 /247. BD*( 2) C 9 - N 10 12.15 0.78 0.087 15. BD ( 1) C 6 - C 7 /248. BD*( 3) C 9 - N 10 0.80 0.77 0.022 16. BD ( 1) C 6 - C 9 /118. RY*( 2) C 7 1.03 2.25 0.044 16. BD ( 1) C 6 - C 9 /127. RY*( 1) N 8 0.69 2.38 0.037 16. BD ( 1) C 6 - C 9 /147. RY*( 1) N 10 2.69 2.38 0.073 16. BD ( 1) C 6 - C 9 /235. BD*( 1) C 4 - C 5 0.98 0.96 0.028 16. BD ( 1) C 6 - C 9 /238. BD*( 1) C 5 - C 6 0.79 0.61 0.020 16. BD ( 1) C 6 - C 9 /241. BD*( 1) C 6 - C 7 1.30 1.03 0.033 16. BD ( 1) C 6 - C 9 /243. BD*( 1) C 7 - N 8 5.16 1.50 0.080 16. BD ( 1) C 6 - C 9 /244. BD*( 2) C 7 - N 8 11.43 0.78 0.085 16. BD ( 1) C 6 - C 9 /245. BD*( 3) C 7 - N 8 6.34 0.76 0.062 16. BD ( 1) C 6 - C 9 /246. BD*( 1) C 9 - N 10 3.98 1.53 0.071 17. BD ( 1) C 7 - N 8 /107. RY*( 1) C 6 1.02 1.85 0.039 17. BD ( 1) C 7 - N 8 /109. RY*( 3) C 6 0.51 1.99 0.028 17. BD ( 1) C 7 - N 8 /117. RY*( 1) C 7 1.73 1.73 0.049 17. BD ( 1) C 7 - N 8 /238. BD*( 1) C 5 - C 6 0.90 0.99 0.028 17. BD ( 1) C 7 - N 8 /241. BD*( 1) C 6 - C 7 5.17 1.41 0.077 17. BD ( 1) C 7 - N 8 /247. BD*( 2) C 9 - N 10 1.28 1.15 0.035 18. BD ( 2) C 7 - N 8 /238. BD*( 1) C 5 - C 6 2.54 0.31 0.026 18. BD ( 2) C 7 - N 8 /247. BD*( 2) C 9 - N 10 3.27 0.47 0.035 19. BD ( 3) C 7 - N 8 /227. BD*( 1) C 1 - C 2 2.70 0.63 0.037 19. BD ( 3) C 7 - N 8 /238. BD*( 1) C 5 - C 6 5.49 0.29 0.036 19. BD ( 3) C 7 - N 8 /247. BD*( 2) C 9 - N 10 2.93 0.44 0.032 20. BD ( 1) C 9 - N 10 /108. RY*( 2) C 6 0.87 2.04 0.038 20. BD ( 1) C 9 - N 10 /137. RY*( 1) C 9 1.79 1.78 0.051 20. BD ( 1) C 9 - N 10 /242. BD*( 1) C 6 - C 9 4.58 1.43 0.073 20. BD ( 1) C 9 - N 10 /244. BD*( 2) C 7 - N 8 0.57 1.18 0.024 21. BD ( 2) C 9 - N 10 /235. BD*( 1) C 4 - C 5 0.58 0.63 0.017 21. BD ( 2) C 9 - N 10 /244. BD*( 2) C 7 - N 8 4.63 0.46 0.042 21. BD ( 2) C 9 - N 10 /245. BD*( 3) C 7 - N 8 2.31 0.43 0.028 21. BD ( 2) C 9 - N 10 /250. BD*( 2) C 11 - N 12 0.60 0.41 0.014 21. BD ( 2) C 9 - N 10 /251. BD*( 3) C 11 - N 12 0.50 0.41 0.013 22. BD ( 3) C 9 - N 10 /238. BD*( 1) C 5 - C 6 3.81 0.29 0.031 22. BD ( 3) C 9 - N 10 /245. BD*( 3) C 7 - N 8 0.55 0.44 0.014 22. BD ( 3) C 9 - N 10 /258. BD*( 1) C 22 - H 23 0.60 0.75 0.019 23. BD ( 1) C 11 - N 12 / 97. RY*( 1) C 5 0.59 2.03 0.031 23. BD ( 1) C 11 - N 12 / 98. RY*( 2) C 5 0.51 2.04 0.029 23. BD ( 1) C 11 - N 12 / 99. RY*( 3) C 5 0.72 2.67 0.039 23. BD ( 1) C 11 - N 12 /157. RY*( 1) C 11 1.40 1.71 0.044 23. BD ( 1) C 11 - N 12 /239. BD*( 1) C 5 - C 11 5.96 1.43 0.083 24. BD ( 2) C 11 - N 12 /235. BD*( 1) C 4 - C 5 1.38 0.66 0.027 24. BD ( 2) C 11 - N 12 /240. BD*( 1) C 5 - C 13 1.76 0.74 0.032 25. BD ( 3) C 11 - N 12 /238. BD*( 1) C 5 - C 6 5.46 0.31 0.038 26. BD ( 1) C 13 - N 14 / 97. RY*( 1) C 5 0.90 2.04 0.038 26. BD ( 1) C 13 - N 14 / 99. RY*( 3) C 5 0.66 2.68 0.038 26. BD ( 1) C 13 - N 14 /177. RY*( 1) C 13 1.42 1.70 0.044 26. BD ( 1) C 13 - N 14 /240. BD*( 1) C 5 - C 13 6.43 1.46 0.087 27. BD ( 2) C 13 - N 14 /235. BD*( 1) C 4 - C 5 1.88 0.67 0.032 27. BD ( 2) C 13 - N 14 /239. BD*( 1) C 5 - C 11 1.66 0.73 0.031 28. BD ( 3) C 13 - N 14 /238. BD*( 1) C 5 - C 6 5.76 0.32 0.040 28. BD ( 3) C 13 - N 14 /239. BD*( 1) C 5 - C 11 0.64 0.73 0.019 29. BD ( 1) C 15 - H 16 /233. BD*( 1) C 3 - C 4 2.67 0.89 0.044 30. BD ( 1) C 15 - H 17 /229. BD*( 1) C 1 - H 26 0.83 0.82 0.023 30. BD ( 1) C 15 - H 17 /237. BD*( 1) C 4 - H 19 2.30 0.90 0.041 31. BD ( 1) C 15 - H 18 /235. BD*( 1) C 4 - C 5 4.06 0.82 0.052 32. BD ( 1) C 22 - H 23 / 51. LP*( 1) C 1 5.18 0.35 0.047 32. BD ( 1) C 22 - H 23 / 59. RY*( 3) C 1 0.50 1.52 0.025 32. BD ( 1) C 22 - H 23 /229. BD*( 1) C 1 - H 26 0.75 0.84 0.022 32. BD ( 1) C 22 - H 23 /244. BD*( 2) C 7 - N 8 0.72 0.66 0.020 32. BD ( 1) C 22 - H 23 /254. BD*( 3) C 13 - N 14 0.53 0.61 0.016 32. BD ( 1) C 22 - H 23 /260. BD*( 1) C 22 - H 25 0.83 0.93 0.025 33. BD ( 1) C 22 - H 24 / 51. LP*( 1) C 1 2.33 0.36 0.032 33. BD ( 1) C 22 - H 24 /229. BD*( 1) C 1 - H 26 2.48 0.85 0.041 33. BD ( 1) C 22 - H 24 /231. BD*( 2) C 2 - C 3 2.15 0.66 0.034 33. BD ( 1) C 22 - H 24 /260. BD*( 1) C 22 - H 25 0.63 0.94 0.022 34. BD ( 1) C 22 - H 25 / 51. LP*( 1) C 1 3.69 0.33 0.038 34. BD ( 1) C 22 - H 25 / 57. RY*( 1) C 1 0.59 1.25 0.024 34. BD ( 1) C 22 - H 25 /229. BD*( 1) C 1 - H 26 2.82 0.82 0.043 34. BD ( 1) C 22 - H 25 /258. BD*( 1) C 22 - H 23 0.57 0.93 0.021 35. CR ( 1) C 1 / 67. RY*( 1) C 2 0.72 10.87 0.079 35. CR ( 1) C 1 /226. RY*( 1) H 26 1.21 10.99 0.103 35. CR ( 1) C 1 /227. BD*( 1) C 1 - C 2 3.85 10.48 0.181 35. CR ( 1) C 1 /230. BD*( 1) C 2 - C 3 0.62 10.68 0.073 36. CR ( 1) C 2 / 58. RY*( 2) C 1 1.18 11.07 0.102 36. CR ( 1) C 2 / 79. RY*( 3) C 3 3.04 10.78 0.162 36. CR ( 1) C 2 /212. RY*( 1) H 21 0.54 10.66 0.068 36. CR ( 1) C 2 /230. BD*( 1) C 2 - C 3 0.95 10.60 0.090 36. CR ( 1) C 2 /233. BD*( 1) C 3 - C 4 1.03 10.48 0.094 36. CR ( 1) C 2 /234. BD*( 1) C 3 - H 20 0.65 10.52 0.074 37. CR ( 1) C 3 / 67. RY*( 1) C 2 3.28 10.78 0.168 37. CR ( 1) C 3 / 88. RY*( 2) C 4 1.13 11.01 0.100 37. CR ( 1) C 3 /227. BD*( 1) C 1 - C 2 1.01 10.39 0.093 37. CR ( 1) C 3 /230. BD*( 1) C 2 - C 3 0.99 10.59 0.092 37. CR ( 1) C 3 /232. BD*( 1) C 2 - H 21 0.75 10.49 0.080 38. CR ( 1) C 4 / 79. RY*( 3) C 3 0.74 10.79 0.080 38. CR ( 1) C 4 /100. RY*( 4) C 5 1.00 11.84 0.097 38. CR ( 1) C 4 /199. RY*( 3) C 15 0.83 11.17 0.086 39. CR ( 1) C 5 / 89. RY*( 3) C 4 1.15 11.15 0.101 39. CR ( 1) C 5 /157. RY*( 1) C 11 1.14 10.85 0.100 39. CR ( 1) C 5 /177. RY*( 1) C 13 1.17 10.84 0.101 39. CR ( 1) C 5 /235. BD*( 1) C 4 - C 5 0.54 10.52 0.068 39. CR ( 1) C 5 /238. BD*( 1) C 5 - C 6 2.58 10.17 0.153 39. CR ( 1) C 5 /249. BD*( 1) C 11 - N 12 3.20 11.07 0.168 39. CR ( 1) C 5 /252. BD*( 1) C 13 - N 14 3.39 11.05 0.173 40. CR ( 1) C 6 / 51. LP*( 1) C 1 0.56 9.97 0.082 40. CR ( 1) C 6 /117. RY*( 1) C 7 1.59 10.85 0.118 40. CR ( 1) C 6 /137. RY*( 1) C 9 1.54 10.88 0.116 40. CR ( 1) C 6 /238. BD*( 1) C 5 - C 6 1.03 10.10 0.096 40. CR ( 1) C 6 /243. BD*( 1) C 7 - N 8 3.85 11.00 0.185 40. CR ( 1) C 6 /246. BD*( 1) C 9 - N 10 3.92 11.03 0.186 41. CR ( 1) C 7 /107. RY*( 1) C 6 1.36 10.92 0.109 41. CR ( 1) C 7 /109. RY*( 3) C 6 0.54 11.06 0.069 41. CR ( 1) C 7 /127. RY*( 1) N 8 0.51 11.83 0.069 41. CR ( 1) C 7 /130. RY*( 4) N 8 0.76 11.33 0.083 41. CR ( 1) C 7 /238. BD*( 1) C 5 - C 6 1.20 10.06 0.103 41. CR ( 1) C 7 /243. BD*( 1) C 7 - N 8 0.63 10.95 0.075 41. CR ( 1) C 7 /247. BD*( 2) C 9 - N 10 0.68 10.22 0.076 42. CR ( 1) N 8 /117. RY*( 1) C 7 8.66 14.76 0.321 42. CR ( 1) N 8 /241. BD*( 1) C 6 - C 7 5.00 14.43 0.242 43. CR ( 1) C 9 /107. RY*( 1) C 6 0.68 10.90 0.077 43. CR ( 1) C 9 /108. RY*( 2) C 6 1.18 11.08 0.102 43. CR ( 1) C 9 /147. RY*( 1) N 10 0.61 11.82 0.076 43. CR ( 1) C 9 /150. RY*( 4) N 10 0.85 11.25 0.087 43. CR ( 1) C 9 /244. BD*( 2) C 7 - N 8 0.52 10.22 0.067 43. CR ( 1) C 9 /246. BD*( 1) C 9 - N 10 0.71 10.97 0.079 44. CR ( 1) N 10 /137. RY*( 1) C 9 8.61 14.78 0.320 44. CR ( 1) N 10 /242. BD*( 1) C 6 - C 9 4.46 14.43 0.228 45. CR ( 1) C 11 / 97. RY*( 1) C 5 1.26 11.09 0.106 45. CR ( 1) C 11 / 98. RY*( 2) C 5 0.56 11.10 0.070 45. CR ( 1) C 11 /167. RY*( 1) N 12 0.71 11.88 0.082 45. CR ( 1) C 11 /168. RY*( 2) N 12 0.87 11.36 0.089 45. CR ( 1) C 11 /249. BD*( 1) C 11 - N 12 0.64 10.98 0.075 46. CR ( 1) N 12 /157. RY*( 1) C 11 7.42 14.74 0.297 46. CR ( 1) N 12 /239. BD*( 1) C 5 - C 11 4.91 14.46 0.240 47. CR ( 1) C 13 / 97. RY*( 1) C 5 1.49 11.10 0.115 47. CR ( 1) C 13 / 98. RY*( 2) C 5 0.57 11.11 0.071 47. CR ( 1) C 13 /187. RY*( 1) N 14 0.72 11.84 0.082 47. CR ( 1) C 13 /189. RY*( 3) N 14 0.78 11.47 0.085 47. CR ( 1) C 13 /252. BD*( 1) C 13 - N 14 0.56 10.97 0.070 48. CR ( 1) N 14 /177. RY*( 1) C 13 7.45 14.74 0.297 48. CR ( 1) N 14 /240. BD*( 1) C 5 - C 13 4.94 14.49 0.241 49. CR ( 1) C 15 / 88. RY*( 2) C 4 0.60 11.01 0.073 49. CR ( 1) C 15 / 89. RY*( 3) C 4 0.58 11.02 0.072 49. CR ( 1) C 15 /207. RY*( 1) H 16 0.51 10.77 0.066 50. CR ( 1) C 22 / 51. LP*( 1) C 1 0.75 9.94 0.095 50. CR ( 1) C 22 / 59. RY*( 3) C 1 0.79 11.10 0.084 50. CR ( 1) C 22 /223. RY*( 1) H 23 0.69 10.89 0.077 50. CR ( 1) C 22 /224. RY*( 1) H 24 0.61 10.84 0.072 50. CR ( 1) C 22 /225. RY*( 1) H 25 0.50 10.75 0.066 50. CR ( 1) C 22 /229. BD*( 1) C 1 - H 26 1.56 10.42 0.115 51. LP*( 1) C 1 /226. RY*( 1) H 26 0.68 1.00 0.040 51. LP*( 1) C 1 /227. BD*( 1) C 1 - C 2 0.56 0.48 0.024 51. LP*( 1) C 1 /228. BD*( 1) C 1 - C 22 3.90 0.43 0.061 51. LP*( 1) C 1 /229. BD*( 1) C 1 - H 26 4.05 0.48 0.065 51. LP*( 1) C 1 /230. BD*( 1) C 2 - C 3 1.83 0.68 0.053 51. LP*( 1) C 1 /231. BD*( 2) C 2 - C 3 4.72 0.30 0.054 51. LP*( 1) C 1 /232. BD*( 1) C 2 - H 21 2.61 0.59 0.059 51. LP*( 1) C 1 /238. BD*( 1) C 5 - C 6 7.51 0.13 0.042 51. LP*( 1) C 1 /258. BD*( 1) C 22 - H 23 0.85 0.60 0.034 51. LP*( 1) C 1 /260. BD*( 1) C 22 - H 25 1.63 0.57 0.046 52. LP ( 1) C 6 / 51. LP*( 1) C 1 3.57 0.13 0.022 52. LP ( 1) C 6 /117. RY*( 1) C 7 0.81 1.01 0.027 52. LP ( 1) C 6 /118. RY*( 2) C 7 0.60 1.90 0.032 52. LP ( 1) C 6 /137. RY*( 1) C 9 0.93 1.03 0.029 52. LP ( 1) C 6 /138. RY*( 2) C 9 0.57 1.78 0.030 52. LP ( 1) C 6 /229. BD*( 1) C 1 - H 26 1.24 0.61 0.026 52. LP ( 1) C 6 /238. BD*( 1) C 5 - C 6 1.68 0.26 0.019 52. LP ( 1) C 6 /240. BD*( 1) C 5 - C 13 1.56 0.68 0.031 52. LP ( 1) C 6 /241. BD*( 1) C 6 - C 7 0.70 0.68 0.021 52. LP ( 1) C 6 /242. BD*( 1) C 6 - C 9 1.14 0.68 0.026 52. LP ( 1) C 6 /243. BD*( 1) C 7 - N 8 7.43 1.15 0.088 52. LP ( 1) C 6 /244. BD*( 2) C 7 - N 8 7.30 0.43 0.052 52. LP ( 1) C 6 /245. BD*( 3) C 7 - N 8 0.66 0.41 0.015 52. LP ( 1) C 6 /246. BD*( 1) C 9 - N 10 5.80 1.19 0.079 52. LP ( 1) C 6 /247. BD*( 2) C 9 - N 10 5.13 0.42 0.043 52. LP ( 1) C 6 /248. BD*( 3) C 9 - N 10 4.08 0.41 0.038 53. LP ( 1) N 8 /117. RY*( 1) C 7 21.94 1.20 0.145 53. LP ( 1) N 8 /241. BD*( 1) C 6 - C 7 14.03 0.87 0.099 54. LP ( 1) N 10 /137. RY*( 1) C 9 21.58 1.22 0.145 54. LP ( 1) N 10 /242. BD*( 1) C 6 - C 9 12.44 0.87 0.093 55. LP ( 1) N 12 /157. RY*( 1) C 11 17.98 1.17 0.130 55. LP ( 1) N 12 /165. RY*( 9) C 11 0.51 3.99 0.041 55. LP ( 1) N 12 /239. BD*( 1) C 5 - C 11 13.00 0.90 0.096 56. LP ( 1) N 14 /177. RY*( 1) C 13 18.00 1.17 0.130 56. LP ( 1) N 14 /240. BD*( 1) C 5 - C 13 13.03 0.92 0.098 238. BD*( 1) C 5 - C 6 /241. BD*( 1) C 6 - C 7 2.72 0.42 0.087 238. BD*( 1) C 5 - C 6 /244. BD*( 2) C 7 - N 8 1.85 0.17 0.040 238. BD*( 1) C 5 - C 6 /245. BD*( 3) C 7 - N 8 3.45 0.15 0.056 238. BD*( 1) C 5 - C 6 /248. BD*( 3) C 9 - N 10 2.90 0.15 0.049 238. BD*( 1) C 5 - C 6 /251. BD*( 3) C 11 - N 12 3.26 0.12 0.053 238. BD*( 1) C 5 - C 6 /254. BD*( 3) C 13 - N 14 4.46 0.12 0.058 244. BD*( 2) C 7 - N 8 /128. RY*( 2) N 8 0.63 0.83 0.082 244. BD*( 2) C 7 - N 8 /243. BD*( 1) C 7 - N 8 2.26 0.72 0.135 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C12H10N4) 1. BD ( 1) C 1 - C 2 1.93796 -0.63220 229(g),258(v),234(v),230(g) 213(v),77(v),227(g),79(v) 228(g),231(g),226(v),259(v) 119(r) 2. BD ( 1) C 1 - C 22 1.95745 -0.67658 227(g),230(v),245(r),226(v) 51(g),238(r),69(v),231(v) 67(v),260(g) 3. BD ( 1) C 1 - H 26 1.90079 -0.59973 227(g),231(v),238(r),242(r) 232(v),214(v),245(r),51(g) 259(v),70(v),241(r),69(v) 233(r) 4. BD ( 1) C 2 - C 3 1.97570 -0.71491 233(g),232(g),87(v),234(g) 229(v),58(v),237(v),227(g) 5. BD ( 2) C 2 - C 3 1.96018 -0.41306 51(v),236(v),235(v),258(r) 232(g) 6. BD ( 1) C 2 - H 21 1.94680 -0.57284 51(v),233(v),77(v),230(g) 57(v),231(g) 7. BD ( 1) C 3 - C 4 1.97084 -0.67751 232(v),230(g),255(v),67(v) 239(v),68(v),236(g),231(g) 235(g),198(v),237(g) 8. BD ( 1) C 3 - H 20 1.97340 -0.55905 227(v),235(v),230(g),68(v) 51(r),231(g),87(v) 9. BD ( 1) C 4 - C 5 1.95196 -0.68737 249(v),252(v),250(v),253(v) 239(g),240(g),178(v),234(v) 158(v),257(v),233(g),197(v) 236(g),79(v) 10. BD ( 1) C 4 - C 15 1.97162 -0.64787 231(v),240(v),233(g),78(v) 235(g),237(g),97(v) 11. BD ( 1) C 4 - H 19 1.93641 -0.54059 238(v),230(v),256(v),98(v) 198(v) 12. BD ( 1) C 5 - C 6 1.52068 -0.38364 51(r),248(v),254(v),251(v) 247(v),237(v),245(v),252(v) 244(v),238(g),246(v),249(v) 89(v) 13. BD ( 1) C 5 - C 11 1.96901 -0.74812 249(g),252(v),233(v),253(v) 167(v),179(v),235(g),254(v) 240(g),247(r),88(v),241(v) 14. BD ( 1) C 5 - C 13 1.97279 -0.76791 252(g),249(v),187(v),250(v) 236(v),235(g),159(v),87(v) 239(g),238(g) 15. BD ( 1) C 6 - C 7 1.90137 -0.68342 247(v),246(v),51(r),227(r) 243(g),127(v),242(g),138(v) 248(v),137(v),147(r) 16. BD ( 1) C 6 - C 9 1.90743 -0.66965 244(v),245(v),243(v),246(g) 147(v),241(g),118(v),235(v) 238(g),127(r) 17. BD ( 1) C 7 - N 8 1.99343 -1.04924 241(g),117(g),247(r),107(v) 238(v),109(v) 18. BD ( 2) C 7 - N 8 1.97060 -0.37012 247(r),238(v) 19. BD ( 3) C 7 - N 8 1.91380 -0.34769 238(v),247(r),227(r) 20. BD ( 1) C 9 - N 10 1.99529 -1.06531 242(g),137(g),108(v),244(r) 21. BD ( 2) C 9 - N 10 1.96415 -0.34473 244(r),245(r),250(r),235(r) 22. BD ( 3) C 9 - N 10 1.92932 -0.34932 238(v),258(r),245(r) 23. BD ( 1) C 11 - N 12 1.99517 -1.08429 239(g),157(g),99(v),97(v) 98(v) 24. BD ( 2) C 11 - N 12 1.98509 -0.37657 240(v),235(v) 25. BD ( 3) C 11 - N 12 1.93308 -0.37521 238(v) 26. BD ( 1) C 13 - N 14 1.99460 -1.09399 240(g),177(g),97(v),99(v) 27. BD ( 2) C 13 - N 14 1.98381 -0.38653 235(v),239(v) 28. BD ( 3) C 13 - N 14 1.92057 -0.38602 238(v),239(v) 29. BD ( 1) C 15 - H 16 1.98548 -0.52587 233(v) 30. BD ( 1) C 15 - H 17 1.98452 -0.53104 237(v),229(r) 31. BD ( 1) C 15 - H 18 1.98487 -0.52924 235(v) 32. BD ( 1) C 22 - H 23 1.97320 -0.54972 51(v),260(g),229(v),244(r) 254(r),59(v) 33. BD ( 1) C 22 - H 24 1.97065 -0.55730 51(v),229(v),231(r),260(g) 34. BD ( 1) C 22 - H 25 1.95925 -0.52786 51(v),229(v),57(v),258(g) 35. CR ( 1) C 1 1.99892 -10.19062 227(g),226(v),67(v),51(g) 230(v) 36. CR ( 1) C 2 1.99896 -10.11643 79(v),58(v),233(v),230(g) 234(v),212(v) 37. CR ( 1) C 3 1.99893 -10.10081 67(v),88(v),227(v),230(g) 232(v) 38. CR ( 1) C 4 1.99905 -10.13209 100(v),199(v),79(v) 39. CR ( 1) C 5 1.99839 -10.23144 252(v),249(v),238(g),177(v) 157(v),89(v),235(g) 40. CR ( 1) C 6 1.99879 -10.16480 246(v),243(v),117(v),137(v) 238(g),51(r) 41. CR ( 1) C 7 1.99917 -10.12039 107(v),238(v),130(v),247(r) 243(g),109(v),127(v) 42. CR ( 1) N 8 1.99958 -14.07300 117(v),241(v) 43. CR ( 1) C 9 1.99925 -10.10591 108(v),150(v),246(g),107(v) 147(v),244(r) 44. CR ( 1) N 10 1.99958 -14.06586 137(v),242(v) 45. CR ( 1) C 11 1.99926 -10.14349 97(v),168(v),167(v),249(g) 98(v) 46. CR ( 1) N 12 1.99962 -14.11664 157(v),239(v) 47. CR ( 1) C 13 1.99924 -10.15089 97(v),189(v),187(v),98(v) 252(g) 48. CR ( 1) N 14 1.99962 -14.12593 177(v),240(v) 49. CR ( 1) C 15 1.99939 -10.10098 88(v),89(v),207(v) 50. CR ( 1) C 22 1.99922 -10.13340 229(v),51(v),59(v),223(v) 224(v),225(v) 51. LP*( 1) C 1 0.68662 -0.19506 238(r),231(v),229(g),228(g) 232(v),230(v),260(v),258(v) 226(v),227(g) 52. LP ( 1) C 6 1.75286 -0.32236 243(v),244(v),246(v),247(v) 51(r),248(v),240(v),238(g) 229(r),242(g),137(v),117(v) 241(g),245(v),118(v),138(v) 53. LP ( 1) N 8 1.95112 -0.51340 117(v),241(v) 54. LP ( 1) N 10 1.95905 -0.50696 137(v),242(v) 55. LP ( 1) N 12 1.96395 -0.54982 157(v),239(v),165(v) 56. LP ( 1) N 14 1.96383 -0.55992 177(v),240(v) 57. RY*( 1) C 1 0.00283 0.72499 58. RY*( 2) C 1 0.00199 0.95235 59. RY*( 3) C 1 0.00158 0.96628 60. RY*( 4) C 1 0.00073 1.67418 61. RY*( 5) C 1 0.00053 1.70193 62. RY*( 6) C 1 0.00033 1.83275 63. RY*( 7) C 1 0.00016 2.03258 64. RY*( 8) C 1 0.00009 1.88621 65. RY*( 9) C 1 0.00004 2.02064 66. RY*( 10) C 1 0.00001 4.04133 67. RY*( 1) C 2 0.00369 0.68303 68. RY*( 2) C 2 0.00360 1.10598 69. RY*( 3) C 2 0.00279 1.13285 70. RY*( 4) C 2 0.00079 1.38633 71. RY*( 5) C 2 0.00039 2.16362 72. RY*( 6) C 2 0.00010 1.66602 73. RY*( 7) C 2 0.00008 1.86524 74. RY*( 8) C 2 0.00004 2.37006 75. RY*( 9) C 2 0.00002 3.66529 76. RY*( 10) C 2 0.00001 1.85302 77. RY*( 1) C 3 0.00507 1.13771 78. RY*( 2) C 3 0.00286 0.79484 79. RY*( 3) C 3 0.00239 0.66266 80. RY*( 4) C 3 0.00095 1.09962 81. RY*( 5) C 3 0.00014 2.28464 82. RY*( 6) C 3 0.00007 2.10981 83. RY*( 7) C 3 0.00005 1.89492 84. RY*( 8) C 3 0.00002 1.91989 85. RY*( 9) C 3 0.00002 4.09372 86. RY*( 10) C 3 0.00002 2.07023 87. RY*( 1) C 4 0.00409 1.05908 88. RY*( 2) C 4 0.00200 0.90810 89. RY*( 3) C 4 0.00157 0.91405 90. RY*( 4) C 4 0.00066 2.03690 91. RY*( 5) C 4 0.00050 1.55221 92. RY*( 6) C 4 0.00034 1.87267 93. RY*( 7) C 4 0.00022 2.03701 94. RY*( 8) C 4 0.00015 2.02924 95. RY*( 9) C 4 0.00007 2.14133 96. RY*( 10) C 4 0.00001 4.10666 97. RY*( 1) C 5 0.00421 0.94744 98. RY*( 2) C 5 0.00345 0.95860 99. RY*( 3) C 5 0.00189 1.58660 100. RY*( 4) C 5 0.00098 1.70403 101. RY*( 5) C 5 0.00060 1.94448 102. RY*( 6) C 5 0.00047 1.86255 103. RY*( 7) C 5 0.00046 1.76463 104. RY*( 8) C 5 0.00032 2.13832 105. RY*( 9) C 5 0.00027 2.26819 106. RY*( 10) C 5 0.00002 3.94906 107. RY*( 1) C 6 0.00288 0.79884 108. RY*( 2) C 6 0.00170 0.97740 109. RY*( 3) C 6 0.00162 0.94097 110. RY*( 4) C 6 0.00073 1.93713 111. RY*( 5) C 6 0.00051 1.67198 112. RY*( 6) C 6 0.00038 1.93186 113. RY*( 7) C 6 0.00010 2.22463 114. RY*( 8) C 6 0.00007 1.91249 115. RY*( 9) C 6 0.00003 3.81255 116. RY*( 10) C 6 0.00004 2.14363 117. RY*( 1) C 7 0.02690 0.68278 118. RY*( 2) C 7 0.00374 1.57931 119. RY*( 3) C 7 0.00238 1.35872 120. RY*( 4) C 7 0.00149 1.51161 121. RY*( 5) C 7 0.00057 1.47097 122. RY*( 6) C 7 0.00025 1.76090 123. RY*( 7) C 7 0.00012 3.03758 124. RY*( 8) C 7 0.00007 2.73697 125. RY*( 9) C 7 0.00003 2.11323 126. RY*( 10) C 7 0.00002 2.76061 127. RY*( 1) N 8 0.00272 1.70929 128. RY*( 2) N 8 0.00105 0.94378 129. RY*( 3) N 8 0.00027 0.87699 130. RY*( 4) N 8 0.00016 1.20464 131. RY*( 5) N 8 0.00002 1.81874 132. RY*( 6) N 8 0.00002 2.28204 133. RY*( 7) N 8 0.00000 1.85238 134. RY*( 8) N 8 0.00000 1.75626 135. RY*( 9) N 8 0.00000 3.69934 136. RY*( 10) N 8 0.00000 1.85255 137. RY*( 1) C 9 0.02680 0.71183 138. RY*( 2) C 9 0.00381 1.45612 139. RY*( 3) C 9 0.00184 1.34501 140. RY*( 4) C 9 0.00125 1.98817 141. RY*( 5) C 9 0.00058 1.93846 142. RY*( 6) C 9 0.00022 1.17147 143. RY*( 7) C 9 0.00010 3.04349 144. RY*( 8) C 9 0.00006 2.36417 145. RY*( 9) C 9 0.00004 2.08019 146. RY*( 10) C 9 0.00002 2.96485 147. RY*( 1) N 10 0.00280 1.71112 148. RY*( 2) N 10 0.00123 0.91421 149. RY*( 3) N 10 0.00036 0.94560 150. RY*( 4) N 10 0.00017 1.14737 151. RY*( 5) N 10 0.00002 1.99076 152. RY*( 6) N 10 0.00002 2.20081 153. RY*( 7) N 10 0.00001 1.77403 154. RY*( 8) N 10 0.00000 3.67308 155. RY*( 9) N 10 0.00001 1.89960 156. RY*( 10) N 10 0.00001 1.81503 157. RY*( 1) C 11 0.02041 0.62228 158. RY*( 2) C 11 0.00377 0.95788 159. RY*( 3) C 11 0.00240 0.93889 160. RY*( 4) C 11 0.00128 0.98551 161. RY*( 5) C 11 0.00026 2.84912 162. RY*( 6) C 11 0.00014 2.33750 163. RY*( 7) C 11 0.00005 1.92755 164. RY*( 8) C 11 0.00004 2.25116 165. RY*( 9) C 11 0.00003 3.44166 166. RY*( 10) C 11 0.00002 2.16318 167. RY*( 1) N 12 0.00247 1.73880 168. RY*( 2) N 12 0.00016 1.21475 169. RY*( 3) N 12 0.00010 0.87269 170. RY*( 4) N 12 0.00003 0.85818 171. RY*( 5) N 12 0.00000 3.94062 172. RY*( 6) N 12 0.00001 1.93689 173. RY*( 7) N 12 0.00000 1.75879 174. RY*( 8) N 12 0.00001 1.87201 175. RY*( 9) N 12 0.00001 1.91578 176. RY*( 10) N 12 0.00000 1.78294 177. RY*( 1) C 13 0.02112 0.60936 178. RY*( 2) C 13 0.00332 0.83415 179. RY*( 3) C 13 0.00241 0.96459 180. RY*( 4) C 13 0.00199 1.05165 181. RY*( 5) C 13 0.00039 2.59521 182. RY*( 6) C 13 0.00015 2.31224 183. RY*( 7) C 13 0.00009 2.69214 184. RY*( 8) C 13 0.00003 2.28202 185. RY*( 9) C 13 0.00002 1.82653 186. RY*( 10) C 13 0.00003 3.28342 187. RY*( 1) N 14 0.00227 1.69009 188. RY*( 2) N 14 0.00031 0.80256 189. RY*( 3) N 14 0.00015 1.31538 190. RY*( 4) N 14 0.00006 0.84418 191. RY*( 5) N 14 0.00000 3.97206 192. RY*( 6) N 14 0.00000 1.70314 193. RY*( 7) N 14 0.00001 1.87107 194. RY*( 8) N 14 0.00001 1.83321 195. RY*( 9) N 14 0.00000 1.69844 196. RY*( 10) N 14 0.00001 2.05553 197. RY*( 1) C 15 0.00203 0.83757 198. RY*( 2) C 15 0.00179 0.88463 199. RY*( 3) C 15 0.00049 1.04179 200. RY*( 4) C 15 0.00022 0.96396 201. RY*( 5) C 15 0.00008 1.86646 202. RY*( 6) C 15 0.00002 1.90765 203. RY*( 7) C 15 0.00002 2.15751 204. RY*( 8) C 15 0.00001 1.90786 205. RY*( 9) C 15 0.00001 1.87550 206. RY*( 10) C 15 0.00000 4.02309 207. RY*( 1) H 16 0.00108 0.67051 208. RY*( 1) H 17 0.00083 0.70434 209. RY*( 1) H 18 0.00064 0.62237 210. RY*( 1) H 19 0.00192 0.62020 211. RY*( 1) H 20 0.00082 0.54589 212. RY*( 1) H 21 0.00146 0.54427 213. RY*( 1) C 22 0.00268 1.19769 214. RY*( 2) C 22 0.00214 0.82919 215. RY*( 3) C 22 0.00094 0.91409 216. RY*( 4) C 22 0.00043 1.80056 217. RY*( 5) C 22 0.00016 1.71087 218. RY*( 6) C 22 0.00017 1.33871 219. RY*( 7) C 22 0.00006 1.85166 220. RY*( 8) C 22 0.00001 1.93169 221. RY*( 9) C 22 0.00002 2.06690 222. RY*( 10) C 22 0.00000 3.95536 223. RY*( 1) H 23 0.00159 0.75670 224. RY*( 1) H 24 0.00167 0.71037 225. RY*( 1) H 25 0.00131 0.61625 226. RY*( 1) H 26 0.00428 0.80370 227. BD*( 1) C 1 - C 2 0.04520 0.28567 228. BD*( 1) C 1 - C 22 0.03323 0.23605 229. BD*( 1) C 1 - H 26 0.04459 0.28851 230. BD*( 1) C 2 - C 3 0.02994 0.48823 231. BD*( 2) C 2 - C 3 0.06740 0.10107 232. BD*( 1) C 2 - H 21 0.02216 0.39225 233. BD*( 1) C 3 - C 4 0.02570 0.36553 234. BD*( 1) C 3 - H 20 0.01329 0.40522 235. BD*( 1) C 4 - C 5 0.03977 0.28695 236. BD*( 1) C 4 - C 15 0.01675 0.31775 237. BD*( 1) C 4 - H 19 0.01992 0.36545 238. BD*( 1) C 5 - C 6 0.20165 -0.06138 254(v),251(v),245(v),241(g) 248(v),51(r),244(v) 239. BD*( 1) C 5 - C 11 0.03376 0.34694 240. BD*( 1) C 5 - C 13 0.03739 0.36118 241. BD*( 1) C 6 - C 7 0.03758 0.35676 242. BD*( 1) C 6 - C 9 0.03412 0.36091 243. BD*( 1) C 7 - N 8 0.01891 0.83233 244. BD*( 2) C 7 - N 8 0.12269 0.11221 247(r),243(g),238(v),128(g) 248(r) 245. BD*( 3) C 7 - N 8 0.06059 0.08993 246. BD*( 1) C 9 - N 10 0.01759 0.86440 247. BD*( 2) C 9 - N 10 0.09956 0.09599 248. BD*( 3) C 9 - N 10 0.08418 0.09012 249. BD*( 1) C 11 - N 12 0.01097 0.83714 250. BD*( 2) C 11 - N 12 0.02508 0.06733 251. BD*( 3) C 11 - N 12 0.02760 0.06306 252. BD*( 1) C 13 - N 14 0.01187 0.82255 253. BD*( 2) C 13 - N 14 0.02596 0.05750 254. BD*( 3) C 13 - N 14 0.04189 0.05558 255. BD*( 1) C 15 - H 16 0.00848 0.40296 256. BD*( 1) C 15 - H 17 0.00748 0.39591 257. BD*( 1) C 15 - H 18 0.00382 0.38916 258. BD*( 1) C 22 - H 23 0.01689 0.40118 259. BD*( 1) C 22 - H 24 0.01553 0.37118 260. BD*( 1) C 22 - H 25 0.01152 0.37967 ------------------------------- Total Lewis 107.76900 ( 97.9718%) Valence non-Lewis 1.99968 ( 1.8179%) Rydberg non-Lewis 0.23132 ( 0.2103%) ------------------------------- Total unit 1 110.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C12H10N4\AVANAARTSEN\12-Apr-2 019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivi ty\\C12H10N4\\0,1\C\C,1,1.533305948\C,2,1.34243194,1,125.5986912\C,3,1 .50884151,2,123.8395962,1,5.04615285,0\C,4,1.549031668,3,114.3301778,2 ,-40.06631667,0\C,1,2.183134632,2,124.2716358,3,-4.93074176,0\C,6,1.50 9747906,1,75.2947682,2,172.6024955,0\N,7,1.16153044,6,176.129213,1,87. 947043,0\C,6,1.508883834,1,124.6486861,2,101.7678568,0\N,9,1.161204638 ,6,173.408882,1,-86.32563588,0\C,5,1.501126723,4,105.8680448,3,179.172 2299,0\N,11,1.160676011,5,174.7630663,4,-67.58578918,0\C,5,1.489989466 ,4,113.0262057,3,-63.62738771,0\N,13,1.161050166,5,176.3197376,4,-11.6 879954,0\C,4,1.540816167,3,109.0127323,2,89.03143863,0\H,15,1.11362711 1,4,112.3239503,3,169.1459371,0\H,15,1.112948983,4,112.3336459,3,-70.0 0476775,0\H,15,1.114897731,4,110.9490319,3,50.23206846,0\H,4,1.1176178 3,3,105.7056737,2,-156.21794,0\H,3,1.103842486,2,118.6324511,1,-179.23 75019,0\H,2,1.105687538,3,118.6662107,4,-177.203295,0\C,1,1.564945069, 2,92.04986294,3,92.39346874,0\H,22,1.108697374,1,117.705854,2,-142.604 2084,0\H,22,1.115776099,1,119.4064019,2,-10.76446841,0\H,22,1.11493142 2,1,104.2808038,2,103.747493,0\H,1,1.109685818,2,74.82770613,3,-54.661 516,0\\Version=ES64L-G16RevB.01\State=1-A\HF=-681.7417375\RMSD=4.577e- 09\Dipole=-1.5340219,1.2383511,3.3214278\Quadrupole=0.3159532,0.208338 8,-0.5242921,2.9364278,-3.2163161,2.0069513\PG=C01 [X(C12H10N4)]\\@ MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 9 minutes 41.4 seconds. Elapsed time: 0 days 0 hours 9 minutes 41.1 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 21:47:42 2019.