Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379128/Gau-5378.inp" -scrdir="/scratch/webmo-13362/379128/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5379. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 21-May-2019 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --------------------- C10H9N naphthyl amine --------------------- 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 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 C 5 B7 4 A6 3 D5 0 C 8 B8 5 A7 4 D6 0 C 9 B9 8 A8 5 D7 0 C 4 B10 3 A9 2 D8 0 H 11 B11 4 A10 3 D9 0 N 10 B12 11 A11 4 D10 0 H 13 B13 10 A12 11 D11 0 H 13 B14 10 A13 11 D12 0 H 9 B15 10 A14 11 D13 0 H 8 B16 9 A15 10 D14 0 H 3 B17 2 A16 1 D15 0 H 2 B18 1 A17 6 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.41644 B2 1.37713 B3 1.42237 B4 1.4335 B5 1.41882 B6 1.08799 B7 1.42108 B8 1.37253 B9 1.42586 B10 1.41735 B11 1.08861 B12 1.39842 B13 1.01274 B14 1.0128 B15 1.08792 B16 1.08771 B17 1.08776 B18 1.08704 B19 1.08653 A1 120.57873 A2 120.95585 A3 118.33873 A4 119.31949 A5 118.64097 A6 118.12448 A7 121.37276 A8 120.79896 A9 122.25193 A10 118.81159 A11 121.88147 A12 114.81063 A13 114.73129 A14 118.95657 A15 119.80802 A16 120.31292 A17 119.54922 A18 119.81105 D1 0.02936 D2 -0.05812 D3 0.04486 D4 179.96322 D5 -179.91822 D6 -0.07245 D7 0.23746 D8 -179.72602 D9 -0.21726 D10 176.82703 D11 152.92476 D12 22.21556 D13 179.46027 D14 -179.8278 D15 179.96406 D16 179.98906 D17 -179.97312 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 1.416442 3 6 0 1.185615 0.000000 2.117018 4 6 0 2.436029 0.000625 1.439076 5 6 0 2.432860 -0.000023 0.005579 6 6 0 1.194256 -0.000288 -0.686449 7 1 0 1.204735 -0.000168 -1.774389 8 6 0 3.684665 -0.001184 -0.667072 9 6 0 4.868780 -0.000196 0.026979 10 6 0 4.879308 -0.003038 1.452795 11 6 0 3.672265 -0.005090 2.132315 12 1 0 3.663322 -0.006512 3.220883 13 7 0 6.104651 0.057114 2.123981 14 1 0 6.881640 -0.362970 1.628547 15 1 0 6.075064 -0.250739 3.088405 16 1 0 5.816732 0.010383 -0.506727 17 1 0 3.695448 -0.001815 -1.754723 18 1 0 1.180568 0.000589 3.204762 19 1 0 -0.945651 0.000409 1.952538 20 1 0 -0.942748 0.000442 -0.540158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416442 0.000000 3 C 2.426406 1.377131 0.000000 4 C 2.829342 2.436134 1.422372 0.000000 5 C 2.432866 2.812355 2.452304 1.433500 0.000000 6 C 1.377483 2.418346 2.803481 2.461678 1.418817 7 H 2.144725 3.410688 3.891455 3.441285 2.162540 8 C 3.744561 4.232940 3.741178 2.448459 1.421083 9 C 4.868855 5.063163 4.234852 2.812880 2.436014 10 C 5.090999 4.879445 3.752942 2.443321 2.842455 11 C 4.246449 3.741395 2.486703 1.417355 2.461535 12 H 4.877916 4.083624 2.712489 2.163594 3.442711 13 N 6.463848 6.145783 4.919373 3.732436 4.239451 14 H 7.081022 6.894469 5.728442 4.464477 4.749463 15 H 6.819642 6.305928 4.991310 4.003254 4.778318 16 H 5.838771 6.126423 5.322724 3.900691 3.422449 17 H 4.090892 4.869562 4.614071 3.433146 2.166287 18 H 3.415295 2.142856 1.087755 2.166525 3.435550 19 H 2.169484 1.087040 2.137603 3.420439 3.899357 20 H 1.086528 2.171879 3.404484 3.915801 3.419438 6 7 8 9 10 6 C 0.000000 7 H 1.087990 0.000000 8 C 2.490484 2.715917 0.000000 9 C 3.743141 4.082910 1.372529 0.000000 10 C 4.260984 4.890523 2.433313 1.425857 0.000000 11 C 3.753130 4.620722 2.799417 2.421592 1.385173 12 H 4.622075 5.567534 3.888017 3.413823 2.145873 13 N 5.658073 6.261769 3.694551 2.434765 1.398419 14 H 6.151185 6.628638 3.952392 2.597735 2.042002 15 H 6.175317 6.886919 4.458687 3.300033 2.041178 16 H 4.625980 4.783053 2.138119 1.087919 2.172250 17 H 2.719775 2.490792 1.087705 2.133348 3.419020 18 H 3.891235 4.979210 4.611030 4.868388 4.092686 19 H 3.397567 4.302807 5.319980 6.124981 5.846359 20 H 2.142005 2.476895 4.629153 5.839135 6.153715 11 12 13 14 15 11 C 0.000000 12 H 1.088606 0.000000 13 N 2.433195 2.677187 0.000000 14 H 3.268324 3.608347 1.012737 0.000000 15 H 2.597670 2.427693 1.012799 1.671630 0.000000 16 H 3.400517 4.304943 2.646830 2.415122 3.613847 17 H 3.887109 4.975712 4.566408 4.661412 5.401891 18 H 2.712698 2.482816 5.041614 5.926115 4.902325 19 H 4.621418 4.780312 7.052615 7.842417 7.116439 20 H 5.332963 5.946542 7.534367 8.127508 7.904381 16 17 18 19 20 16 H 0.000000 17 H 2.461196 0.000000 18 H 5.938792 5.560676 0.000000 19 H 7.195687 5.940000 2.467564 0.000000 20 H 6.759569 4.794584 4.304985 2.492698 0.000000 Stoichiometry C10H9N Framework group C1[X(C10H9N)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.945425 0.369047 0.006446 2 6 0 2.697437 -1.025513 0.003050 3 6 0 1.407485 -1.507684 -0.001906 4 6 0 0.295085 -0.621285 -0.004361 5 6 0 0.549177 0.789510 -0.000267 6 6 0 1.889802 1.253987 0.005080 7 1 0 2.069960 2.326955 0.007539 8 6 0 -0.565524 1.670939 -0.000953 9 6 0 -1.852854 1.194932 -0.006877 10 6 0 -2.112858 -0.207019 -0.007483 11 6 0 -1.043440 -1.087380 -0.003724 12 1 0 -1.225224 -2.160700 -0.004888 13 7 0 -3.436590 -0.653185 -0.072630 14 1 0 -4.116153 -0.030154 0.346492 15 1 0 -3.577276 -1.608468 0.232991 16 1 0 -2.692686 1.886385 -0.018796 17 1 0 -0.385719 2.743675 0.002256 18 1 0 1.222015 -2.579506 -0.005089 19 1 0 3.534620 -1.718896 0.003969 20 1 0 3.968178 0.735801 0.009904 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8353422 0.8241270 0.6389215 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.4173511460D+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 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 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 **** There are 183 symmetry adapted cartesian basis functions of A symmetry. There are 183 symmetry adapted basis functions of A symmetry. 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 543.1599448601 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 183 RedAO= T EigKep= 2.90D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -441.246179609 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0098 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.34166 -10.22642 -10.18985 -10.18724 -10.18548 Alpha occ. eigenvalues -- -10.18476 -10.18193 -10.18178 -10.17929 -10.17879 Alpha occ. eigenvalues -- -10.17542 -0.91740 -0.85627 -0.80104 -0.76118 Alpha occ. eigenvalues -- -0.72479 -0.70509 -0.62110 -0.60116 -0.58893 Alpha occ. eigenvalues -- -0.52212 -0.51301 -0.50296 -0.47334 -0.44339 Alpha occ. eigenvalues -- -0.43196 -0.41470 -0.40593 -0.40101 -0.38654 Alpha occ. eigenvalues -- -0.36513 -0.34580 -0.33577 -0.32252 -0.28862 Alpha occ. eigenvalues -- -0.26699 -0.22030 -0.19031 Alpha virt. eigenvalues -- -0.02675 0.00720 0.04317 0.07803 0.10295 Alpha virt. eigenvalues -- 0.11435 0.11709 0.12854 0.14204 0.17545 Alpha virt. eigenvalues -- 0.17728 0.19347 0.20605 0.21218 0.24541 Alpha virt. eigenvalues -- 0.27800 0.30149 0.32066 0.32979 0.34330 Alpha virt. eigenvalues -- 0.35161 0.38231 0.47687 0.50380 0.51957 Alpha virt. eigenvalues -- 0.52394 0.52968 0.54593 0.55378 0.56396 Alpha virt. eigenvalues -- 0.57563 0.58218 0.59579 0.60355 0.61672 Alpha virt. eigenvalues -- 0.61837 0.62443 0.62907 0.63306 0.63429 Alpha virt. eigenvalues -- 0.65151 0.68427 0.68541 0.69742 0.71286 Alpha virt. eigenvalues -- 0.76859 0.80943 0.82941 0.83265 0.84442 Alpha virt. eigenvalues -- 0.84603 0.85229 0.86082 0.87690 0.88723 Alpha virt. eigenvalues -- 0.90197 0.91064 0.93552 0.95382 0.96219 Alpha virt. eigenvalues -- 0.98575 1.01665 1.02278 1.04983 1.06655 Alpha virt. eigenvalues -- 1.09716 1.13039 1.14598 1.17813 1.21127 Alpha virt. eigenvalues -- 1.25106 1.26179 1.26602 1.33837 1.36131 Alpha virt. eigenvalues -- 1.40021 1.41870 1.43197 1.46498 1.47963 Alpha virt. eigenvalues -- 1.48399 1.49689 1.50701 1.51353 1.52698 Alpha virt. eigenvalues -- 1.57871 1.74045 1.76327 1.78103 1.85609 Alpha virt. eigenvalues -- 1.86233 1.87204 1.90738 1.91330 1.93779 Alpha virt. eigenvalues -- 1.94091 1.95134 1.96015 1.97461 2.02382 Alpha virt. eigenvalues -- 2.04300 2.05819 2.08733 2.14330 2.17032 Alpha virt. eigenvalues -- 2.18377 2.20442 2.20971 2.26365 2.28895 Alpha virt. eigenvalues -- 2.30942 2.32854 2.34633 2.35981 2.41334 Alpha virt. eigenvalues -- 2.45480 2.46560 2.51511 2.62369 2.62989 Alpha virt. eigenvalues -- 2.64022 2.65829 2.68914 2.73239 2.76231 Alpha virt. eigenvalues -- 2.78204 2.82150 2.87730 2.89034 2.92803 Alpha virt. eigenvalues -- 3.01394 3.11892 3.36254 3.48511 3.83819 Alpha virt. eigenvalues -- 4.08872 4.10258 4.12617 4.13404 4.16224 Alpha virt. eigenvalues -- 4.27247 4.36966 4.41070 4.54510 4.81842 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.34166 -10.22642 -10.18985 -10.18724 -10.18548 1 1 C 1S 0.00000 0.00002 -0.00023 0.00010 -0.00020 2 2S 0.00000 0.00007 -0.00017 -0.00006 -0.00006 3 2PX 0.00000 0.00001 0.00002 0.00001 -0.00003 4 2PY 0.00000 -0.00002 0.00000 -0.00001 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00001 -0.00136 0.00261 0.00036 0.00154 7 3PX 0.00001 0.00091 -0.00139 -0.00034 -0.00070 8 3PY -0.00001 0.00014 -0.00030 0.00013 0.00010 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.00001 0.00002 0.00000 11 4YY 0.00000 -0.00001 0.00000 -0.00002 0.00001 12 4ZZ 0.00000 0.00002 -0.00006 -0.00003 -0.00001 13 4XY 0.00000 0.00002 0.00000 0.00000 -0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00002 0.00080 -0.00004 0.00014 17 2S 0.00000 -0.00008 0.00007 -0.00002 0.00006 18 2PX 0.00000 -0.00002 0.00002 0.00002 0.00000 19 2PY 0.00000 0.00000 0.00001 -0.00001 0.00001 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00001 0.00188 -0.00249 -0.00033 -0.00101 22 3PX 0.00001 -0.00091 0.00116 0.00020 0.00059 23 3PY -0.00002 0.00017 -0.00095 0.00008 -0.00037 24 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00002 0.00008 0.00000 -0.00001 26 4YY 0.00000 0.00000 0.00002 0.00001 0.00000 27 4ZZ 0.00000 -0.00002 0.00001 -0.00002 0.00002 28 4XY 0.00000 0.00002 0.00001 0.00000 -0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00001 0.02109 -0.00022 0.00013 32 2S -0.00001 0.00000 0.00059 -0.00009 -0.00005 33 2PX 0.00000 0.00007 0.00025 0.00000 -0.00003 34 2PY 0.00000 -0.00002 -0.00026 -0.00002 0.00003 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00001 -0.00244 0.00545 -0.00014 0.00230 37 3PX -0.00002 -0.00086 -0.00069 0.00042 -0.00011 38 3PY 0.00000 -0.00136 0.00252 0.00028 0.00109 39 3PZ 0.00001 0.00000 0.00001 0.00000 0.00000 40 4XX 0.00000 0.00000 -0.00062 -0.00001 0.00001 41 4YY 0.00000 -0.00004 -0.00054 0.00002 0.00002 42 4ZZ 0.00000 -0.00002 -0.00038 -0.00003 -0.00001 43 4XY 0.00000 -0.00003 0.00016 -0.00001 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00007 0.99164 -0.00690 0.00342 47 2S 0.00002 0.00017 0.04980 -0.00031 0.00005 48 2PX 0.00000 -0.00001 -0.00002 0.00001 0.00008 49 2PY 0.00000 -0.00001 0.00005 -0.00005 -0.00001 50 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 51 3S -0.00041 -0.00535 -0.02105 -0.00263 0.00247 52 3PX 0.00019 0.00515 -0.00018 0.00114 -0.00402 53 3PY -0.00003 -0.00091 -0.00275 -0.00149 0.00087 54 3PZ -0.00002 0.00000 -0.00004 0.00000 0.00000 55 4XX 0.00000 0.00002 -0.00904 0.00008 -0.00002 56 4YY 0.00001 0.00003 -0.00917 0.00007 -0.00003 57 4ZZ 0.00000 0.00004 -0.00938 0.00007 -0.00008 58 4XY 0.00002 0.00002 -0.00002 0.00001 0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00011 0.04092 0.08886 -0.05919 62 2S 0.00000 -0.00021 0.00149 0.00388 -0.00276 63 2PX 0.00000 0.00012 0.00007 0.00032 -0.00008 64 2PY 0.00000 0.00001 0.00036 -0.00019 0.00007 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00016 0.00319 0.00789 0.00623 -0.00413 67 3PX -0.00013 -0.00522 -0.00098 -0.00465 0.00485 68 3PY -0.00003 0.00020 -0.00468 -0.00005 -0.00117 69 3PZ 0.00001 -0.00001 0.00000 -0.00001 0.00000 70 4XX 0.00000 -0.00002 -0.00065 -0.00113 0.00064 71 4YY -0.00001 0.00000 -0.00085 -0.00116 0.00066 72 4ZZ 0.00000 -0.00007 -0.00060 -0.00105 0.00064 73 4XY 0.00000 -0.00003 -0.00004 0.00011 -0.00003 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00001 0.00117 0.00357 -0.00369 77 2S 0.00000 -0.00010 0.00007 0.00006 -0.00013 78 2PX 0.00000 -0.00007 0.00001 0.00001 0.00004 79 2PY 0.00000 -0.00001 0.00001 -0.00004 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00005 0.00320 -0.00136 0.00135 -0.00237 82 3PX 0.00000 -0.00062 -0.00055 -0.00080 -0.00012 83 3PY -0.00002 -0.00140 0.00164 -0.00003 0.00143 84 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00001 85 4XX 0.00000 0.00003 0.00006 0.00001 0.00006 86 4YY 0.00000 0.00003 0.00003 -0.00001 0.00000 87 4ZZ 0.00000 -0.00002 0.00001 -0.00007 0.00004 88 4XY 0.00000 0.00001 0.00001 0.00001 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00002 -0.00008 -0.00005 -0.00006 92 2S 0.00000 0.00034 -0.00039 -0.00008 -0.00031 93 8 C 1S 0.00000 0.00009 0.00337 0.97118 -0.18084 94 2S 0.00002 0.00024 0.00018 0.04863 -0.00986 95 2PX 0.00000 0.00005 -0.00001 -0.00002 0.00036 96 2PY 0.00001 0.00005 0.00002 -0.00017 0.00019 97 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 98 3S -0.00045 -0.00757 -0.00168 -0.01732 0.01424 99 3PX 0.00012 0.00027 0.00110 0.00041 -0.00178 100 3PY 0.00017 0.00408 0.00138 0.00425 -0.00555 101 3PZ -0.00001 0.00001 0.00000 0.00001 -0.00001 102 4XX 0.00002 0.00005 0.00003 -0.00903 0.00134 103 4YY -0.00001 0.00002 0.00002 -0.00920 0.00150 104 4ZZ 0.00000 0.00005 -0.00002 -0.00935 0.00151 105 4XY 0.00000 0.00004 -0.00002 0.00004 -0.00004 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00507 -0.00040 0.18519 0.97448 109 2S 0.00003 -0.00051 -0.00016 0.00859 0.04918 110 2PX -0.00001 -0.00002 -0.00002 -0.00033 0.00018 111 2PY 0.00001 0.00030 0.00001 -0.00011 -0.00022 112 2PZ -0.00001 0.00000 0.00000 0.00000 0.00002 113 3S 0.00045 0.01128 0.00237 0.00554 -0.02206 114 3PX 0.00043 0.00401 0.00140 0.00327 -0.00471 115 3PY -0.00014 -0.00520 -0.00056 -0.00105 0.00423 116 3PZ -0.00001 0.00001 0.00001 0.00002 -0.00005 117 4XX -0.00004 -0.00031 -0.00001 -0.00206 -0.00899 118 4YY -0.00004 -0.00043 -0.00001 -0.00200 -0.00904 119 4ZZ -0.00001 -0.00032 -0.00005 -0.00199 -0.00929 120 4XY -0.00005 -0.00014 0.00000 -0.00008 0.00011 121 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 123 10 C 1S 0.00003 0.99287 -0.00010 -0.00104 -0.00544 124 2S 0.00023 0.04946 0.00006 -0.00004 -0.00090 125 2PX -0.00025 -0.00034 -0.00001 -0.00004 -0.00007 126 2PY -0.00009 -0.00003 0.00000 -0.00008 -0.00033 127 2PZ -0.00004 -0.00007 0.00000 0.00000 0.00000 128 3S -0.00067 -0.02060 -0.00289 -0.00247 0.00975 129 3PX -0.00044 -0.00880 -0.00169 -0.00092 0.00394 130 3PY -0.00012 -0.00287 0.00008 -0.00070 0.00423 131 3PZ 0.00014 -0.00001 -0.00001 0.00001 0.00005 132 4XX 0.00008 -0.00879 0.00006 -0.00002 -0.00023 133 4YY 0.00004 -0.00910 0.00005 -0.00003 -0.00047 134 4ZZ -0.00001 -0.00937 0.00003 0.00001 -0.00018 135 4XY 0.00002 0.00010 -0.00002 0.00001 0.00000 136 4XZ 0.00002 0.00003 0.00000 0.00000 -0.00001 137 4YZ 0.00001 0.00001 0.00000 0.00000 0.00000 138 11 C 1S 0.00000 0.00549 0.01582 -0.00046 0.00002 139 2S 0.00003 -0.00066 0.00027 -0.00017 0.00013 140 2PX 0.00000 0.00023 -0.00034 -0.00001 0.00001 141 2PY -0.00001 -0.00026 -0.00017 -0.00004 -0.00002 142 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 143 3S 0.00049 0.01355 0.00648 0.00179 -0.00523 144 3PX 0.00018 0.00018 0.00133 0.00029 -0.00144 145 3PY 0.00040 0.00693 0.00252 0.00138 -0.00296 146 3PZ -0.00002 -0.00002 0.00001 -0.00001 0.00000 147 4XX -0.00008 -0.00037 -0.00064 0.00001 0.00006 148 4YY 0.00000 -0.00025 -0.00041 0.00001 0.00006 149 4ZZ -0.00001 -0.00034 -0.00035 -0.00005 0.00004 150 4XY 0.00001 0.00003 -0.00010 0.00000 -0.00005 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.00002 0.00011 0.00000 0.00006 -0.00009 154 2S 0.00015 0.00156 0.00040 0.00040 -0.00069 155 13 N 1S 0.99266 -0.00007 -0.00001 -0.00001 -0.00001 156 2S 0.03480 0.00028 -0.00002 -0.00007 -0.00011 157 2PX 0.00016 -0.00028 -0.00002 -0.00001 0.00000 158 2PY -0.00001 -0.00008 0.00000 -0.00002 0.00001 159 2PZ 0.00084 -0.00001 0.00000 0.00000 0.00001 160 3S 0.00376 -0.00236 -0.00019 0.00011 0.00108 161 3PX -0.00020 -0.00131 0.00010 0.00010 0.00048 162 3PY -0.00005 -0.00056 -0.00016 0.00029 -0.00022 163 3PZ -0.00028 -0.00015 -0.00002 -0.00001 0.00000 164 4XX -0.00833 -0.00061 0.00001 0.00000 0.00005 165 4YY -0.00827 -0.00005 -0.00002 0.00000 0.00003 166 4ZZ -0.00831 0.00020 -0.00003 -0.00005 -0.00004 167 4XY -0.00003 -0.00027 -0.00001 0.00004 0.00000 168 4XZ -0.00003 -0.00005 0.00000 -0.00001 0.00002 169 4YZ -0.00001 -0.00003 -0.00001 0.00002 -0.00001 170 14 H 1S 0.00029 0.00008 0.00002 -0.00005 0.00001 171 2S -0.00047 -0.00008 0.00004 0.00002 0.00014 172 15 H 1S 0.00029 0.00005 -0.00003 0.00003 -0.00005 173 2S -0.00047 -0.00016 0.00001 0.00007 0.00006 174 16 H 1S 0.00003 0.00012 0.00004 -0.00005 -0.00048 175 2S 0.00014 0.00157 0.00036 0.00092 0.00057 176 17 H 1S 0.00000 -0.00009 -0.00007 -0.00046 0.00015 177 2S -0.00003 -0.00082 -0.00037 0.00091 0.00076 178 18 H 1S 0.00000 -0.00008 -0.00001 0.00003 0.00001 179 2S -0.00001 -0.00037 0.00038 0.00015 0.00024 180 19 H 1S 0.00000 0.00000 -0.00005 0.00000 -0.00003 181 2S -0.00001 0.00014 -0.00027 0.00001 -0.00016 182 20 H 1S 0.00000 -0.00003 0.00003 0.00000 0.00000 183 2S 0.00000 -0.00020 0.00034 0.00013 0.00009 6 7 8 9 10 O O O O O Eigenvalues -- -10.18476 -10.18193 -10.18178 -10.17929 -10.17879 1 1 C 1S 0.00398 0.08855 0.09100 -0.05426 0.98317 2 2S 0.00022 0.00372 0.00397 -0.00252 0.04950 3 2PX 0.00003 0.00014 0.00026 0.00001 -0.00025 4 2PY -0.00002 0.00028 -0.00022 0.00002 -0.00012 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00232 0.00833 0.00608 -0.00453 -0.02195 7 3PX 0.00134 -0.00373 -0.00373 0.00259 0.00607 8 3PY 0.00054 -0.00273 0.00053 0.00102 0.00219 9 3PZ 0.00000 -0.00002 -0.00001 0.00001 0.00002 10 4XX 0.00002 -0.00107 -0.00110 0.00057 -0.00911 11 4YY -0.00001 -0.00134 -0.00112 0.00062 -0.00901 12 4ZZ -0.00002 -0.00110 -0.00105 0.00059 -0.00936 13 4XY -0.00002 0.00002 0.00010 0.00004 -0.00009 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00087 0.97003 -0.15845 -0.11541 -0.07953 17 2S -0.00020 0.04856 -0.00786 -0.00646 -0.00468 18 2PX 0.00002 -0.00011 0.00001 0.00036 0.00003 19 2PY -0.00001 0.00013 -0.00011 0.00005 -0.00034 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00262 -0.01849 -0.00084 0.01105 0.01197 22 3PX -0.00121 0.00366 0.00128 -0.00473 -0.00329 23 3PY 0.00079 -0.00311 -0.00069 0.00183 0.00466 24 3PZ 0.00000 0.00001 0.00000 -0.00001 0.00000 25 4XX -0.00001 -0.00905 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0.00000 163 3PZ 0.00005 -0.00001 -0.00001 -0.00005 0.00000 164 4XX 0.00000 0.00000 0.00000 -0.00008 -0.00088 165 4YY 0.00000 0.00000 0.00000 0.00009 -0.00105 166 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00046 167 4XY 0.00000 0.00000 0.00000 -0.00004 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00174 171 2S 0.00000 0.00000 0.00001 -0.00013 0.00013 172 15 H 1S 0.00000 0.00000 0.00000 0.00050 -0.00174 173 2S 0.00000 0.00000 0.00071 0.00478 0.00011 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 -0.00019 0.00001 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00002 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00059 0.00000 179 2S 0.00000 0.00000 0.00058 0.00558 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 2S 0.38658 157 2PX 0.00000 0.47552 158 2PY 0.00000 0.00000 0.48195 159 2PZ 0.00000 0.00000 0.00000 0.66172 160 3S 0.35218 0.00000 0.00000 0.00000 0.57008 161 3PX 0.00000 0.14202 0.00000 0.00000 0.00000 162 3PY 0.00000 0.00000 0.12291 0.00000 0.00000 163 3PZ 0.00000 0.00000 0.00000 0.27571 0.00000 164 4XX 0.00085 0.00000 0.00000 0.00000 0.00184 165 4YY 0.00572 0.00000 0.00000 0.00000 0.00613 166 4ZZ -0.01042 0.00000 0.00000 0.00000 -0.01415 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.02750 0.04220 0.03694 0.01574 0.03914 171 2S -0.00258 0.01479 0.01342 0.00624 -0.01859 172 15 H 1S 0.02740 0.00164 0.08517 0.00826 0.03958 173 2S -0.00236 0.00056 0.03059 0.00298 -0.01820 174 16 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00042 175 2S -0.00023 -0.00024 -0.00021 -0.00001 -0.00254 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 3PX 0.16876 162 3PY 0.00000 0.11780 163 3PZ 0.00000 0.00000 0.43287 164 4XX 0.00000 0.00000 0.00000 0.00085 165 4YY 0.00000 0.00000 0.00000 -0.00011 0.00125 166 4ZZ 0.00000 0.00000 0.00000 -0.00010 -0.00011 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S 0.03347 0.02964 0.01750 0.00035 0.00002 171 2S 0.01874 0.01687 0.01255 0.00052 -0.00086 172 15 H 1S 0.00115 0.07003 0.01006 -0.00112 0.00554 173 2S 0.00079 0.04070 0.00652 -0.00191 0.00275 174 16 H 1S -0.00006 -0.00052 0.00000 0.00000 0.00000 175 2S -0.00098 -0.00153 -0.00007 0.00003 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S -0.00006 -0.00003 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 4ZZ 0.00167 167 4XY 0.00000 0.00078 168 4XZ 0.00000 0.00000 0.00135 169 4YZ 0.00000 0.00000 0.00000 0.00135 170 14 H 1S 0.00052 0.00253 0.00199 0.00175 0.20675 171 2S 0.00162 0.00033 0.00021 0.00022 0.07135 172 15 H 1S -0.00010 0.00022 0.00004 0.00256 -0.00115 173 2S 0.00078 0.00005 0.00000 0.00031 -0.00821 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S -0.00001 -0.00004 0.00000 0.00000 0.00045 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 2S 0.07268 172 15 H 1S -0.00812 0.20662 173 2S -0.01360 0.07057 0.07059 174 16 H 1S 0.00066 0.00000 0.00001 0.21726 175 2S 0.00424 0.00000 -0.00014 0.11505 0.16208 176 17 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00091 177 2S -0.00001 0.00000 0.00000 -0.00089 -0.00388 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 17 H 1S 0.21759 177 2S 0.11312 0.15818 178 18 H 1S 0.00000 0.00000 0.21762 179 2S 0.00000 0.00000 0.11506 0.16409 180 19 H 1S 0.00000 0.00000 -0.00001 -0.00086 0.21760 181 2S 0.00000 0.00000 -0.00090 -0.00392 0.11393 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 183 2S 0.00000 -0.00001 0.00000 -0.00018 -0.00076 181 182 183 181 2S 0.15636 182 20 H 1S -0.00077 0.21733 183 2S -0.00339 0.11390 0.15619 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.70773 3 2PX 0.75325 4 2PY 0.75319 5 2PZ 0.57409 6 3S 0.52089 7 3PX 0.22033 8 3PY 0.17066 9 3PZ 0.43986 10 4XX 0.01257 11 4YY 0.00135 12 4ZZ -0.02446 13 4XY 0.01198 14 4XZ 0.00254 15 4YZ 0.00561 16 2 C 1S 1.99191 17 2S 0.71022 18 2PX 0.76098 19 2PY 0.75112 20 2PZ 0.56194 21 3S 0.52322 22 3PX 0.21085 23 3PY 0.18485 24 3PZ 0.42974 25 4XX 0.00713 26 4YY 0.00410 27 4ZZ -0.02456 28 4XY 0.01449 29 4XZ 0.00404 30 4YZ 0.00460 31 3 C 1S 1.99189 32 2S 0.70796 33 2PX 0.76408 34 2PY 0.74105 35 2PZ 0.57586 36 3S 0.52441 37 3PX 0.20372 38 3PY 0.23583 39 3PZ 0.44290 40 4XX 0.00153 41 4YY 0.01347 42 4ZZ -0.02448 43 4XY 0.01143 44 4XZ 0.00628 45 4YZ 0.00180 46 4 C 1S 1.99195 47 2S 0.71477 48 2PX 0.76569 49 2PY 0.75701 50 2PZ 0.56425 51 3S 0.46853 52 3PX 0.10376 53 3PY 0.09822 54 3PZ 0.38688 55 4XX 0.00393 56 4YY 0.00226 57 4ZZ -0.02394 58 4XY 0.01291 59 4XZ 0.00763 60 4YZ 0.00540 61 5 C 1S 1.99191 62 2S 0.71079 63 2PX 0.76273 64 2PY 0.75043 65 2PZ 0.58708 66 3S 0.46193 67 3PX 0.07968 68 3PY 0.11074 69 3PZ 0.40371 70 4XX 0.00413 71 4YY 0.00223 72 4ZZ -0.02360 73 4XY 0.01315 74 4XZ 0.00632 75 4YZ 0.00509 76 6 C 1S 1.99191 77 2S 0.70984 78 2PX 0.76094 79 2PY 0.75014 80 2PZ 0.56525 81 3S 0.52589 82 3PX 0.22058 83 3PY 0.22269 84 3PZ 0.43458 85 4XX 0.00172 86 4YY 0.01413 87 4ZZ -0.02460 88 4XY 0.01038 89 4XZ 0.00662 90 4YZ 0.00211 91 7 H 1S 0.53364 92 2S 0.34212 93 8 C 1S 1.99192 94 2S 0.71051 95 2PX 0.76802 96 2PY 0.74680 97 2PZ 0.56131 98 3S 0.53222 99 3PX 0.20500 100 3PY 0.24591 101 3PZ 0.42809 102 4XX 0.00159 103 4YY 0.01370 104 4ZZ -0.02473 105 4XY 0.01114 106 4XZ 0.00740 107 4YZ 0.00179 108 9 C 1S 1.99187 109 2S 0.70518 110 2PX 0.76164 111 2PY 0.73394 112 2PZ 0.59522 113 3S 0.51247 114 3PX 0.21844 115 3PY 0.18430 116 3PZ 0.45584 117 4XX 0.00833 118 4YY 0.00448 119 4ZZ -0.02457 120 4XY 0.01341 121 4XZ 0.00382 122 4YZ 0.00405 123 10 C 1S 1.99193 124 2S 0.72026 125 2PX 0.70996 126 2PY 0.77423 127 2PZ 0.56903 128 3S 0.39112 129 3PX 0.04756 130 3PY 0.09200 131 3PZ 0.36861 132 4XX 0.00751 133 4YY 0.00253 134 4ZZ -0.02597 135 4XY 0.01621 136 4XZ 0.01426 137 4YZ 0.00684 138 11 C 1S 1.99184 139 2S 0.69883 140 2PX 0.74944 141 2PY 0.73316 142 2PZ 0.62114 143 3S 0.51453 144 3PX 0.25604 145 3PY 0.20452 146 3PZ 0.47960 147 4XX 0.00284 148 4YY 0.01314 149 4ZZ -0.02464 150 4XY 0.01076 151 4XZ 0.00572 152 4YZ 0.00205 153 12 H 1S 0.53293 154 2S 0.35436 155 13 N 1S 1.99165 156 2S 0.77074 157 2PX 0.78132 158 2PY 0.78489 159 2PZ 0.98095 160 3S 0.89754 161 3PX 0.41565 162 3PY 0.40205 163 3PZ 0.74142 164 4XX 0.00696 165 4YY 0.01820 166 4ZZ -0.02221 167 4XY 0.00736 168 4XZ 0.00704 169 4YZ 0.00658 170 14 H 1S 0.50869 171 2S 0.17200 172 15 H 1S 0.50861 173 2S 0.17114 174 16 H 1S 0.53313 175 2S 0.34685 176 17 H 1S 0.53343 177 2S 0.33793 178 18 H 1S 0.53377 179 2S 0.34404 180 19 H 1S 0.53395 181 2S 0.34130 182 20 H 1S 0.53368 183 2S 0.34258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.908966 0.497728 -0.022162 -0.038312 -0.005035 0.519273 2 C 0.497728 4.896025 0.524047 -0.003446 -0.039492 -0.019798 3 C -0.022162 0.524047 5.105460 0.442644 -0.028910 -0.069170 4 C -0.038312 -0.003446 0.442644 4.675485 0.488163 -0.029743 5 C -0.005035 -0.039492 -0.028910 0.488163 4.717990 0.447873 6 C 0.519273 -0.019798 -0.069170 -0.029743 0.447873 5.100989 7 H -0.045888 0.004607 0.000535 0.004530 -0.042104 0.352531 8 C 0.008145 -0.000579 0.014807 -0.023391 0.441264 -0.091949 9 C -0.000344 0.000037 -0.000123 -0.039995 -0.015201 0.008623 10 C 0.000038 -0.000283 0.007041 0.012312 -0.031295 -0.000541 11 C -0.000468 0.007870 -0.085489 0.435308 -0.045512 0.015302 12 H 0.000015 0.000150 -0.009203 -0.035478 0.004859 -0.000179 13 N 0.000000 0.000001 -0.000144 0.003156 0.000899 0.000001 14 H 0.000000 0.000000 0.000004 -0.000037 -0.000027 -0.000001 15 H 0.000000 0.000000 0.000001 -0.000046 -0.000009 0.000000 16 H 0.000003 0.000000 0.000011 0.000805 0.002750 -0.000178 17 H 0.000150 0.000015 -0.000203 0.004624 -0.038596 -0.008320 18 H 0.004562 -0.046459 0.352028 -0.041199 0.004882 0.000540 19 H -0.041926 0.355809 -0.037701 0.002887 0.001019 0.004364 20 H 0.356733 -0.041596 0.004257 0.000989 0.002800 -0.037443 7 8 9 10 11 12 1 C -0.045888 0.008145 -0.000344 0.000038 -0.000468 0.000015 2 C 0.004607 -0.000579 0.000037 -0.000283 0.007870 0.000150 3 C 0.000535 0.014807 -0.000123 0.007041 -0.085489 -0.009203 4 C 0.004530 -0.023391 -0.039995 0.012312 0.435308 -0.035478 5 C -0.042104 0.441264 -0.015201 -0.031295 -0.045512 0.004859 6 C 0.352531 -0.091949 0.008623 -0.000541 0.015302 -0.000179 7 H 0.609182 -0.008515 0.000176 0.000013 -0.000186 0.000003 8 C -0.008515 5.103198 0.514625 -0.003392 -0.073521 0.000317 9 C 0.000176 0.514625 5.014516 0.490048 -0.044152 0.005521 10 C 0.000013 -0.003392 0.490048 4.534936 0.508018 -0.048206 11 C -0.000186 -0.073521 -0.044152 0.508018 5.269181 0.342207 12 H 0.000003 0.000317 0.005521 -0.048206 0.342207 0.622313 13 N 0.000000 0.004509 -0.064872 0.301848 -0.062950 -0.007444 14 H 0.000000 0.000005 -0.009392 -0.022454 0.005183 -0.000125 15 H 0.000000 -0.000149 0.005528 -0.022499 -0.008592 0.005985 16 H -0.000011 -0.033918 0.346332 -0.043101 0.005361 -0.000191 17 H 0.006564 0.349584 -0.042925 0.003437 0.000816 0.000021 18 H 0.000020 -0.000193 0.000012 0.000153 -0.009228 0.006741 19 H -0.000193 0.000010 0.000000 0.000003 -0.000195 -0.000012 20 H -0.005504 -0.000190 0.000003 0.000000 0.000011 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000003 0.000150 0.004562 2 C 0.000001 0.000000 0.000000 0.000000 0.000015 -0.046459 3 C -0.000144 0.000004 0.000001 0.000011 -0.000203 0.352028 4 C 0.003156 -0.000037 -0.000046 0.000805 0.004624 -0.041199 5 C 0.000899 -0.000027 -0.000009 0.002750 -0.038596 0.004882 6 C 0.000001 -0.000001 0.000000 -0.000178 -0.008320 0.000540 7 H 0.000000 0.000000 0.000000 -0.000011 0.006564 0.000020 8 C 0.004509 0.000005 -0.000149 -0.033918 0.349584 -0.000193 9 C -0.064872 -0.009392 0.005528 0.346332 -0.042925 0.000012 10 C 0.301848 -0.022454 -0.022499 -0.043101 0.003437 0.000153 11 C -0.062950 0.005183 -0.008592 0.005361 0.000816 -0.009228 12 H -0.007444 -0.000125 0.005985 -0.000191 0.000021 0.006741 13 N 6.998583 0.311136 0.312394 -0.006851 -0.000123 -0.000004 14 H 0.311136 0.422127 -0.031078 0.005355 -0.000008 0.000000 15 H 0.312394 -0.031078 0.418345 -0.000137 0.000004 0.000002 16 H -0.006851 0.005355 -0.000137 0.609436 -0.005688 0.000000 17 H -0.000123 -0.000008 0.000004 -0.005688 0.602015 0.000003 18 H -0.000004 0.000000 0.000002 0.000000 0.000003 0.611840 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.005704 20 H 0.000000 0.000000 0.000000 0.000000 -0.000011 -0.000188 19 20 1 C -0.041926 0.356733 2 C 0.355809 -0.041596 3 C -0.037701 0.004257 4 C 0.002887 0.000989 5 C 0.001019 0.002800 6 C 0.004364 -0.037443 7 H -0.000193 -0.005504 8 C 0.000010 -0.000190 9 C 0.000000 0.000003 10 C 0.000003 0.000000 11 C -0.000195 0.000011 12 H -0.000012 0.000000 13 N 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 0.000000 17 H 0.000000 -0.000011 18 H -0.005704 -0.000188 19 H 0.601819 -0.004929 20 H -0.004929 0.601323 Mulliken charges: 1 1 C -0.141478 2 C -0.134634 3 C -0.197731 4 C 0.140744 5 C 0.133681 6 C -0.192176 7 H 0.124240 8 C -0.200666 9 C -0.168418 10 C 0.313922 11 C -0.258964 12 H 0.112706 13 N -0.790142 14 H 0.319310 15 H 0.320250 16 H 0.120021 17 H 0.128642 18 H 0.122193 19 H 0.124752 20 H 0.123746 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017732 2 C -0.009882 3 C -0.075538 4 C 0.140744 5 C 0.133681 6 C -0.067935 8 C -0.072024 9 C -0.048396 10 C 0.313922 11 C -0.146258 13 N -0.150582 Electronic spatial extent (au): = 1732.7841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6121 Y= -0.2085 Z= 1.1328 Tot= 1.9813 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.4967 YY= -55.7773 ZZ= -68.8769 XY= 1.1528 XZ= -4.7507 YZ= -0.8432 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2203 YY= 2.9397 ZZ= -10.1599 XY= 1.1528 XZ= -4.7507 YZ= -0.8432 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3748 YYY= -3.9982 ZZZ= 0.9532 XYY= -8.1072 XXY= -4.3240 XXZ= 19.3951 XZZ= -3.5343 YZZ= -0.4634 YYZ= 1.1807 XYZ= 3.2763 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1437.8212 YYYY= -522.2198 ZZZZ= -71.5795 XXXY= 11.8850 XXXZ= -78.8565 YYYX= 20.0343 YYYZ= -2.1094 ZZZX= -4.1627 ZZZY= -0.7241 XXYY= -329.7700 XXZZ= -323.2895 YYZZ= -117.2354 XXYZ= -12.2068 YYXZ= -4.7647 ZZXY= 2.1107 N-N= 5.431599448601D+02 E-N=-2.108975092613D+03 KE= 4.369529586497D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.341662 21.957413 2 O -10.226417 15.883182 3 O -10.189847 15.880563 4 O -10.187243 15.877256 5 O -10.185476 15.882154 6 O -10.184758 15.881368 7 O -10.181934 15.878401 8 O -10.181782 15.879952 9 O -10.179291 15.881693 10 O -10.178785 15.882674 11 O -10.175420 15.879835 12 O -0.917404 1.788201 13 O -0.856265 1.510599 14 O -0.801044 1.554127 15 O -0.761180 1.589216 16 O -0.724790 1.653958 17 O -0.705093 1.662874 18 O -0.621104 1.486414 19 O -0.601157 1.571022 20 O -0.588934 1.325876 21 O -0.522118 1.287526 22 O -0.513009 1.495207 23 O -0.502961 1.187055 24 O -0.473344 1.307174 25 O -0.443388 1.337868 26 O -0.431955 1.436112 27 O -0.414702 1.359995 28 O -0.405934 1.307759 29 O -0.401013 1.455536 30 O -0.386542 0.980827 31 O -0.365131 1.384615 32 O -0.345798 1.172211 33 O -0.335767 1.516677 34 O -0.322524 1.437873 35 O -0.288620 1.164711 36 O -0.266991 1.158927 37 O -0.220299 1.218852 38 O -0.190313 1.360775 39 V -0.026753 1.357962 40 V 0.007197 1.458825 41 V 0.043170 1.395545 42 V 0.078026 1.132400 43 V 0.102946 0.972563 44 V 0.114349 1.261539 45 V 0.117086 1.287358 46 V 0.128535 1.122234 47 V 0.142045 1.035348 48 V 0.175446 1.136497 49 V 0.177282 1.128013 50 V 0.193469 1.255355 51 V 0.206047 1.198619 52 V 0.212176 1.809260 53 V 0.245408 1.786846 54 V 0.278000 1.998883 55 V 0.301491 1.873298 56 V 0.320658 1.644743 57 V 0.329794 1.576023 58 V 0.343295 1.904883 59 V 0.351606 1.806217 60 V 0.382311 1.781164 61 V 0.476870 1.891801 62 V 0.503800 2.724902 63 V 0.519572 1.997690 64 V 0.523940 2.133558 65 V 0.529683 2.151867 66 V 0.545930 2.067141 67 V 0.553779 2.044550 68 V 0.563957 1.744804 69 V 0.575631 2.075768 70 V 0.582175 2.042478 71 V 0.595790 2.137951 72 V 0.603547 2.256963 73 V 0.616716 2.174908 74 V 0.618368 2.152841 75 V 0.624425 2.174855 76 V 0.629074 2.030761 77 V 0.633056 2.085969 78 V 0.634295 2.104443 79 V 0.651509 2.354362 80 V 0.684269 2.227770 81 V 0.685411 2.395927 82 V 0.697422 2.223856 83 V 0.712856 2.545430 84 V 0.768591 2.304067 85 V 0.809433 2.485396 86 V 0.829406 2.806694 87 V 0.832654 2.757909 88 V 0.844419 2.774140 89 V 0.846033 2.308344 90 V 0.852294 2.731271 91 V 0.860816 2.768971 92 V 0.876904 2.538214 93 V 0.887227 3.126740 94 V 0.901968 2.767694 95 V 0.910644 2.618771 96 V 0.935521 2.693258 97 V 0.953816 2.501154 98 V 0.962192 2.574569 99 V 0.985749 2.323084 100 V 1.016648 2.272728 101 V 1.022785 2.352107 102 V 1.049828 2.411409 103 V 1.066549 2.278687 104 V 1.097160 2.420972 105 V 1.130389 2.334375 106 V 1.145977 2.446116 107 V 1.178128 2.441201 108 V 1.211270 2.505579 109 V 1.251060 2.383526 110 V 1.261791 2.445368 111 V 1.266017 2.400923 112 V 1.338371 2.569034 113 V 1.361311 2.574535 114 V 1.400206 2.556000 115 V 1.418700 2.589711 116 V 1.431973 2.584176 117 V 1.464980 2.603702 118 V 1.479629 2.629082 119 V 1.483986 2.642107 120 V 1.496893 2.674772 121 V 1.507006 2.682931 122 V 1.513526 2.693063 123 V 1.526980 2.786118 124 V 1.578707 2.781198 125 V 1.740454 2.924029 126 V 1.763266 3.166589 127 V 1.781035 3.156431 128 V 1.856094 3.125571 129 V 1.862335 3.168537 130 V 1.872043 3.190559 131 V 1.907381 3.216287 132 V 1.913299 3.156107 133 V 1.937789 3.141266 134 V 1.940915 3.390836 135 V 1.951342 3.449079 136 V 1.960150 3.394348 137 V 1.974605 3.416977 138 V 2.023818 3.223589 139 V 2.043001 3.583613 140 V 2.058195 3.583877 141 V 2.087327 3.456319 142 V 2.143304 3.562385 143 V 2.170317 3.534516 144 V 2.183770 3.560150 145 V 2.204420 3.474762 146 V 2.209708 3.414045 147 V 2.263649 3.526838 148 V 2.288950 3.613265 149 V 2.309425 3.740587 150 V 2.328539 3.651749 151 V 2.346328 3.585675 152 V 2.359812 3.626239 153 V 2.413339 3.780838 154 V 2.454802 3.868925 155 V 2.465602 3.771523 156 V 2.515114 3.990989 157 V 2.623685 4.245662 158 V 2.629891 3.967405 159 V 2.640222 4.199133 160 V 2.658290 4.248922 161 V 2.689140 4.013592 162 V 2.732386 4.476141 163 V 2.762308 4.346635 164 V 2.782041 4.416220 165 V 2.821497 4.556769 166 V 2.877300 4.625039 167 V 2.890338 4.660997 168 V 2.928028 4.672947 169 V 3.013936 4.834911 170 V 3.118925 4.915169 171 V 3.362542 5.217770 172 V 3.485112 5.330570 173 V 3.838189 10.135101 174 V 4.088716 10.203132 175 V 4.102576 10.198447 176 V 4.126168 10.189523 177 V 4.134036 10.205638 178 V 4.162244 10.152172 179 V 4.272472 10.148611 180 V 4.369659 10.169395 181 V 4.410705 10.147371 182 V 4.545101 10.319715 183 V 4.818421 10.518186 Total kinetic energy from orbitals= 4.369529586497D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/379128/Gau-5379.EIn" output file "/scratch/webmo-13362/379128/Gau-5379.EOu" message file "/scratch/webmo-13362/379128/Gau-5379.EMs" fchk file "/scratch/webmo-13362/379128/Gau-5379.EFC" mat. el file "/scratch/webmo-13362/379128/Gau-5379.EUF" Writing Wrt12E file "/scratch/webmo-13362/379128/Gau-5379.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 16836 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C10H9N naphthyl amine NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.17881 2 C 1 s Val( 2s) 0.96463 -0.07927 3 C 1 s Ryd( 3s) 0.00047 1.36951 4 C 1 s Ryd( 4s) 0.00005 3.93253 5 C 1 px Val( 2p) 1.18207 -0.02266 6 C 1 px Ryd( 3p) 0.00484 1.08905 7 C 1 py Val( 2p) 1.06952 0.01100 8 C 1 py Ryd( 3p) 0.00422 0.76371 9 C 1 pz Val( 2p) 1.02128 -0.09080 10 C 1 pz Ryd( 3p) 0.00096 0.63437 11 C 1 dxy Ryd( 3d) 0.00090 2.38875 12 C 1 dxz Ryd( 3d) 0.00039 1.83280 13 C 1 dyz Ryd( 3d) 0.00050 1.93566 14 C 1 dx2y2 Ryd( 3d) 0.00094 2.37530 15 C 1 dz2 Ryd( 3d) 0.00073 2.26276 16 C 2 s Cor( 1s) 2.00000 -10.18185 17 C 2 s Val( 2s) 0.96598 -0.08082 18 C 2 s Ryd( 3s) 0.00047 1.36428 19 C 2 s Ryd( 4s) 0.00005 3.93762 20 C 2 px Val( 2p) 1.14457 -0.00936 21 C 2 px Ryd( 3p) 0.00458 0.95643 22 C 2 py Val( 2p) 1.10939 -0.00375 23 C 2 py Ryd( 3p) 0.00445 0.89757 24 C 2 pz Val( 2p) 0.99794 -0.09108 25 C 2 pz Ryd( 3p) 0.00074 0.63368 26 C 2 dxy Ryd( 3d) 0.00106 2.37135 27 C 2 dxz Ryd( 3d) 0.00049 1.87724 28 C 2 dyz Ryd( 3d) 0.00045 1.88694 29 C 2 dx2y2 Ryd( 3d) 0.00079 2.39107 30 C 2 dz2 Ryd( 3d) 0.00073 2.25916 31 C 3 s Cor( 1s) 2.00000 -10.17930 32 C 3 s Val( 2s) 0.95339 -0.07064 33 C 3 s Ryd( 3s) 0.00055 1.31592 34 C 3 s Ryd( 4s) 0.00006 4.00177 35 C 3 px Val( 2p) 1.05949 0.01834 36 C 3 px Ryd( 3p) 0.00347 0.76739 37 C 3 py Val( 2p) 1.18221 -0.02860 38 C 3 py Ryd( 3p) 0.00480 1.14307 39 C 3 pz Val( 2p) 1.01335 -0.09152 40 C 3 pz Ryd( 3p) 0.00071 0.63670 41 C 3 dxy Ryd( 3d) 0.00084 2.39608 42 C 3 dxz Ryd( 3d) 0.00058 1.95950 43 C 3 dyz Ryd( 3d) 0.00030 1.81698 44 C 3 dx2y2 Ryd( 3d) 0.00099 2.41345 45 C 3 dz2 Ryd( 3d) 0.00071 2.28355 46 C 4 s Cor( 1s) 2.00000 -10.18980 47 C 4 s Val( 2s) 0.87181 -0.02952 48 C 4 s Ryd( 3s) 0.00031 1.12743 49 C 4 s Ryd( 4s) 0.00007 4.24532 50 C 4 px Val( 2p) 1.08819 0.00743 51 C 4 px Ryd( 3p) 0.00446 1.26556 52 C 4 py Val( 2p) 1.07945 0.00885 53 C 4 py Ryd( 3p) 0.00506 1.19396 54 C 4 pz Val( 2p) 0.98625 -0.08332 55 C 4 pz Ryd( 3p) 0.00029 0.72019 56 C 4 dxy Ryd( 3d) 0.00072 2.49866 57 C 4 dxz Ryd( 3d) 0.00077 1.94144 58 C 4 dyz Ryd( 3d) 0.00047 1.93374 59 C 4 dx2y2 Ryd( 3d) 0.00078 2.53593 60 C 4 dz2 Ryd( 3d) 0.00051 2.36121 61 C 5 s Cor( 1s) 2.00000 -10.18474 62 C 5 s Val( 2s) 0.87145 -0.02985 63 C 5 s Ryd( 3s) 0.00029 1.16114 64 C 5 s Ryd( 4s) 0.00007 4.21496 65 C 5 px Val( 2p) 1.09061 0.00570 66 C 5 px Ryd( 3p) 0.00427 1.26429 67 C 5 py Val( 2p) 1.07671 0.00906 68 C 5 py Ryd( 3p) 0.00483 1.19102 69 C 5 pz Val( 2p) 1.02771 -0.08479 70 C 5 pz Ryd( 3p) 0.00043 0.72256 71 C 5 dxy Ryd( 3d) 0.00074 2.50019 72 C 5 dxz Ryd( 3d) 0.00061 1.94187 73 C 5 dyz Ryd( 3d) 0.00043 1.93356 74 C 5 dx2y2 Ryd( 3d) 0.00077 2.53341 75 C 5 dz2 Ryd( 3d) 0.00051 2.35782 76 C 6 s Cor( 1s) 2.00000 -10.18174 77 C 6 s Val( 2s) 0.95395 -0.07054 78 C 6 s Ryd( 3s) 0.00054 1.33269 79 C 6 s Ryd( 4s) 0.00006 3.98159 80 C 6 px Val( 2p) 1.05323 0.02007 81 C 6 px Ryd( 3p) 0.00346 0.74201 82 C 6 py Val( 2p) 1.19165 -0.03094 83 C 6 py Ryd( 3p) 0.00482 1.16096 84 C 6 pz Val( 2p) 0.99309 -0.09135 85 C 6 pz Ryd( 3p) 0.00057 0.63538 86 C 6 dxy Ryd( 3d) 0.00077 2.42474 87 C 6 dxz Ryd( 3d) 0.00059 1.95704 88 C 6 dyz Ryd( 3d) 0.00035 1.81923 89 C 6 dx2y2 Ryd( 3d) 0.00105 2.38329 90 C 6 dz2 Ryd( 3d) 0.00071 2.28242 91 H 7 s Val( 1s) 0.76609 0.10965 92 H 7 s Ryd( 2s) 0.00109 0.59212 93 C 8 s Cor( 1s) 2.00000 -10.18713 94 C 8 s Val( 2s) 0.95192 -0.07309 95 C 8 s Ryd( 3s) 0.00059 1.32619 96 C 8 s Ryd( 4s) 0.00007 3.98435 97 C 8 px Val( 2p) 1.05874 0.01553 98 C 8 px Ryd( 3p) 0.00357 0.75896 99 C 8 py Val( 2p) 1.18617 -0.03401 100 C 8 py Ryd( 3p) 0.00498 1.14990 101 C 8 pz Val( 2p) 0.98296 -0.09513 102 C 8 pz Ryd( 3p) 0.00049 0.63159 103 C 8 dxy Ryd( 3d) 0.00081 2.39197 104 C 8 dxz Ryd( 3d) 0.00071 1.95910 105 C 8 dyz Ryd( 3d) 0.00029 1.81076 106 C 8 dx2y2 Ryd( 3d) 0.00100 2.41556 107 C 8 dz2 Ryd( 3d) 0.00071 2.28705 108 C 9 s Cor( 1s) 2.00000 -10.18551 109 C 9 s Val( 2s) 0.95770 -0.08310 110 C 9 s Ryd( 3s) 0.00055 1.30564 111 C 9 s Ryd( 4s) 0.00006 4.00712 112 C 9 px Val( 2p) 1.15233 -0.02109 113 C 9 px Ryd( 3p) 0.00419 0.98294 114 C 9 py Val( 2p) 1.09401 -0.01251 115 C 9 py Ryd( 3p) 0.00393 0.90130 116 C 9 pz Val( 2p) 1.05037 -0.10103 117 C 9 pz Ryd( 3p) 0.00083 0.63391 118 C 9 dxy Ryd( 3d) 0.00097 2.38843 119 C 9 dxz Ryd( 3d) 0.00048 1.87186 120 C 9 dyz Ryd( 3d) 0.00039 1.88564 121 C 9 dx2y2 Ryd( 3d) 0.00082 2.38272 122 C 9 dz2 Ryd( 3d) 0.00076 2.27813 123 C 10 s Cor( 1s) 2.00000 -10.22638 124 C 10 s Val( 2s) 0.84741 -0.05314 125 C 10 s Ryd( 3s) 0.00095 1.05178 126 C 10 s Ryd( 4s) 0.00011 4.15213 127 C 10 px Val( 2p) 0.92569 0.01554 128 C 10 px Ryd( 3p) 0.00509 1.01925 129 C 10 py Val( 2p) 1.06672 -0.00314 130 C 10 py Ryd( 3p) 0.00416 0.94663 131 C 10 pz Val( 2p) 0.97200 -0.09551 132 C 10 pz Ryd( 3p) 0.00109 0.67439 133 C 10 dxy Ryd( 3d) 0.00098 2.46850 134 C 10 dxz Ryd( 3d) 0.00164 1.96570 135 C 10 dyz Ryd( 3d) 0.00068 1.93006 136 C 10 dx2y2 Ryd( 3d) 0.00108 2.46708 137 C 10 dz2 Ryd( 3d) 0.00054 2.31867 138 C 11 s Cor( 1s) 2.00000 -10.17540 139 C 11 s Val( 2s) 0.94083 -0.06455 140 C 11 s Ryd( 3s) 0.00053 1.41408 141 C 11 s Ryd( 4s) 0.00007 3.93353 142 C 11 px Val( 2p) 1.05301 0.01455 143 C 11 px Ryd( 3p) 0.00300 0.77800 144 C 11 py Val( 2p) 1.18142 -0.03261 145 C 11 py Ryd( 3p) 0.00413 1.18233 146 C 11 pz Val( 2p) 1.08798 -0.09568 147 C 11 pz Ryd( 3p) 0.00085 0.64129 148 C 11 dxy Ryd( 3d) 0.00081 2.42039 149 C 11 dxz Ryd( 3d) 0.00047 1.95703 150 C 11 dyz Ryd( 3d) 0.00038 1.82664 151 C 11 dx2y2 Ryd( 3d) 0.00089 2.40665 152 C 11 dz2 Ryd( 3d) 0.00073 2.31546 153 H 12 s Val( 1s) 0.77113 0.09917 154 H 12 s Ryd( 2s) 0.00124 0.60178 155 N 13 s Cor( 1s) 2.00000 -14.34163 156 N 13 s Val( 2s) 1.36226 -0.44640 157 N 13 s Ryd( 3s) 0.00012 1.72705 158 N 13 s Ryd( 4s) 0.00002 3.56498 159 N 13 px Val( 2p) 1.32092 -0.18311 160 N 13 px Ryd( 3p) 0.00223 0.81973 161 N 13 py Val( 2p) 1.38149 -0.19945 162 N 13 py Ryd( 3p) 0.00185 1.02742 163 N 13 pz Val( 2p) 1.75783 -0.23599 164 N 13 pz Ryd( 3p) 0.00343 0.77291 165 N 13 dxy Ryd( 3d) 0.00061 2.20616 166 N 13 dxz Ryd( 3d) 0.00141 1.94668 167 N 13 dyz Ryd( 3d) 0.00171 2.01263 168 N 13 dx2y2 Ryd( 3d) 0.00097 2.27654 169 N 13 dz2 Ryd( 3d) 0.00148 2.01848 170 H 14 s Val( 1s) 0.60226 0.13990 171 H 14 s Ryd( 2s) 0.00137 0.60997 172 H 15 s Val( 1s) 0.60148 0.14222 173 H 15 s Ryd( 2s) 0.00134 0.60810 174 H 16 s Val( 1s) 0.76608 0.09963 175 H 16 s Ryd( 2s) 0.00099 0.58569 176 H 17 s Val( 1s) 0.76306 0.10721 177 H 17 s Ryd( 2s) 0.00107 0.58933 178 H 18 s Val( 1s) 0.76661 0.11061 179 H 18 s Ryd( 2s) 0.00108 0.59379 180 H 19 s Val( 1s) 0.76282 0.11516 181 H 19 s Ryd( 2s) 0.00081 0.58410 182 H 20 s Val( 1s) 0.76275 0.11649 183 H 20 s Ryd( 2s) 0.00079 0.58385 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.25149 2.00000 4.23751 0.01398 6.25149 C 2 -0.23169 2.00000 4.21789 0.01381 6.23169 C 3 -0.22145 2.00000 4.20843 0.01302 6.22145 C 4 -0.03913 2.00000 4.02570 0.01343 6.03913 C 5 -0.07943 2.00000 4.06648 0.01295 6.07943 C 6 -0.20484 2.00000 4.19191 0.01293 6.20484 H 7 0.23282 0.00000 0.76609 0.00109 0.76718 C 8 -0.19301 2.00000 4.17979 0.01322 6.19301 C 9 -0.26734 2.00000 4.25440 0.01295 6.26734 C 10 0.17187 2.00000 3.81181 0.01632 5.82813 C 11 -0.27510 2.00000 4.26325 0.01186 6.27510 H 12 0.22763 0.00000 0.77113 0.00124 0.77237 N 13 -0.83632 2.00000 5.82249 0.01383 7.83632 H 14 0.39636 0.00000 0.60226 0.00137 0.60364 H 15 0.39718 0.00000 0.60148 0.00134 0.60282 H 16 0.23293 0.00000 0.76608 0.00099 0.76707 H 17 0.23587 0.00000 0.76306 0.00107 0.76413 H 18 0.23231 0.00000 0.76661 0.00108 0.76769 H 19 0.23637 0.00000 0.76282 0.00081 0.76363 H 20 0.23646 0.00000 0.76275 0.00079 0.76354 ==================================================================== * Total * 0.00000 21.99996 53.84194 0.15810 76.00000 Natural Population --------------------------------------------------------- Core 21.99996 ( 99.9998% of 22) Valence 53.84194 ( 99.7073% of 54) Natural Minimal Basis 75.84190 ( 99.7920% of 76) Natural Rydberg Basis 0.15810 ( 0.2080% of 76) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.96)2p( 3.27)3p( 0.01) C 2 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 3 [core]2s( 0.95)2p( 3.26)3p( 0.01) C 4 [core]2s( 0.87)2p( 3.15)3p( 0.01) C 5 [core]2s( 0.87)2p( 3.20)3p( 0.01) C 6 [core]2s( 0.95)2p( 3.24)3p( 0.01) H 7 1s( 0.77) C 8 [core]2s( 0.95)2p( 3.23)3p( 0.01) C 9 [core]2s( 0.96)2p( 3.30)3p( 0.01) C 10 [core]2s( 0.85)2p( 2.96)3p( 0.01) C 11 [core]2s( 0.94)2p( 3.32)3p( 0.01) H 12 1s( 0.77) N 13 [core]2s( 1.36)2p( 4.46)3p( 0.01)3d( 0.01) H 14 1s( 0.60) H 15 1s( 0.60) H 16 1s( 0.77) H 17 1s( 0.76) H 18 1s( 0.77) H 19 1s( 0.76) H 20 1s( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 70.70773 5.29227 11 22 0 5 5 6 2 2 1.85 70.63855 5.36145 11 21 0 6 5 5 3 2 1.77 71.36601 4.63399 11 22 0 5 4 5 4 2 1.75 72.10364 3.89636 11 23 0 4 3 5 5 2 1.74 72.82968 3.17032 11 24 0 3 2 5 6 2 1.72 73.46171 2.53829 11 25 0 2 1 5 7 2 1.59 73.46171 2.53829 11 25 0 2 1 5 8 2 1.57 73.46171 2.53829 11 25 0 2 1 5 9 2 1.56 73.46171 2.53829 11 25 0 2 1 5 10 2 1.54 73.61895 2.38105 11 26 0 1 0 5 11 2 1.53 73.96720 2.03280 11 26 0 1 0 5 12 2 1.43 73.96720 2.03280 11 26 0 1 0 5 13 2 1.42 73.96720 2.03280 11 26 0 1 0 5 14 2 1.40 73.96720 2.03280 11 26 0 1 0 5 15 2 1.53 73.96720 2.03280 11 26 0 1 0 5 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 21.99996 (100.000% of 22) Valence Lewis 51.96724 ( 96.236% of 54) ================== ============================= Total Lewis 73.96720 ( 97.325% of 76) ----------------------------------------------------- Valence non-Lewis 1.92569 ( 2.534% of 76) Rydberg non-Lewis 0.10711 ( 0.141% of 76) ================== ============================= Total non-Lewis 2.03280 ( 2.675% of 76) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) C 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) C 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) N 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.85002) LP ( 1) N 13 s( 13.06%)p 6.65( 86.86%)d 0.01( 0.07%) 0.0000 0.3614 0.0032 -0.0005 -0.2508 0.0054 -0.0133 -0.0014 -0.8970 0.0314 -0.0007 -0.0151 -0.0024 -0.0021 -0.0219 13. (1.98032) BD ( 1) C 1- C 2 ( 49.94%) 0.7067* C 1 s( 34.55%)p 1.89( 65.38%)d 0.00( 0.06%) 0.0000 0.5878 -0.0061 0.0006 -0.1166 0.0294 -0.7993 -0.0212 -0.0018 0.0000 0.0083 0.0000 0.0001 -0.0177 -0.0158 ( 50.06%) 0.7075* C 2 s( 34.70%)p 1.88( 65.23%)d 0.00( 0.06%) 0.0000 0.5891 -0.0060 0.0007 0.1638 0.0344 0.7901 0.0091 0.0021 0.0001 0.0053 0.0000 0.0001 -0.0187 -0.0157 14. (1.98164) BD ( 1) C 1- C 6 ( 49.74%) 0.7053* C 1 s( 36.19%)p 1.76( 63.75%)d 0.00( 0.07%) 0.0000 0.6015 -0.0099 0.0003 -0.5971 0.0064 0.5288 0.0369 -0.0006 0.0001 -0.0195 0.0000 0.0000 0.0055 -0.0161 ( 50.26%) 0.7089* C 6 s( 36.56%)p 1.73( 63.38%)d 0.00( 0.06%) 0.0000 0.6045 -0.0124 -0.0006 0.6228 0.0340 -0.4945 0.0136 0.0009 0.0001 -0.0195 0.0001 0.0000 0.0011 -0.0152 15. (1.74797) BD ( 2) C 1- C 6 ( 50.96%) 0.7139* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0001 0.0001 0.0000 -0.0028 0.0001 -0.0019 0.0000 0.9996 -0.0158 0.0000 -0.0205 0.0059 0.0001 -0.0001 ( 49.04%) 0.7003* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0002 0.0000 -0.0030 0.0000 -0.0019 0.0000 0.9997 -0.0090 0.0000 0.0103 -0.0196 -0.0001 0.0000 16. (1.98343) BD ( 1) C 1- H 20 ( 61.92%) 0.7869* C 1 s( 29.19%)p 2.42( 70.74%)d 0.00( 0.07%) 0.0000 0.5401 0.0130 -0.0007 0.7925 -0.0131 0.2811 -0.0047 0.0028 -0.0001 0.0143 0.0002 0.0001 0.0173 -0.0155 ( 38.08%) 0.6171* H 20 s(100.00%) 1.0000 0.0014 17. (1.98182) BD ( 1) C 2- C 3 ( 49.83%) 0.7059* C 2 s( 36.33%)p 1.75( 63.61%)d 0.00( 0.07%) 0.0000 0.6026 -0.0098 0.0003 -0.7399 -0.0059 -0.2953 -0.0363 -0.0025 -0.0001 0.0117 0.0001 0.0001 0.0165 -0.0161 ( 50.17%) 0.7083* C 3 s( 36.56%)p 1.73( 63.37%)d 0.00( 0.06%) 0.0000 0.6046 -0.0125 -0.0004 0.7512 0.0283 0.2608 -0.0240 0.0032 0.0001 0.0146 0.0002 0.0001 0.0131 -0.0152 18. (1.75143) BD ( 2) C 2- C 3 ( 49.49%) 0.7035* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0002 -0.0001 0.0000 0.0027 -0.0001 0.0020 -0.0001 -0.9996 0.0152 -0.0001 0.0219 -0.0004 -0.0001 0.0001 ( 50.51%) 0.7107* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0001 -0.0002 0.0000 0.0034 0.0000 0.0023 0.0000 -0.9997 0.0096 0.0001 -0.0155 -0.0153 0.0000 -0.0002 19. (1.98319) BD ( 1) C 2- H 19 ( 61.91%) 0.7868* C 2 s( 28.90%)p 2.46( 71.02%)d 0.00( 0.08%) 0.0000 0.5374 0.0129 -0.0009 0.6509 -0.0112 -0.5352 0.0094 0.0008 -0.0001 -0.0222 0.0001 0.0000 0.0041 -0.0156 ( 38.09%) 0.6172* H 19 s(100.00%) 1.0000 0.0014 20. (1.97592) BD ( 1) C 3- C 4 ( 48.58%) 0.6970* C 3 s( 34.58%)p 1.89( 65.35%)d 0.00( 0.07%) 0.0000 0.5881 -0.0036 0.0027 -0.6429 -0.0185 0.4896 -0.0115 -0.0010 -0.0002 -0.0199 0.0000 0.0000 0.0027 -0.0162 ( 51.42%) 0.7170* C 4 s( 33.59%)p 1.98( 66.37%)d 0.00( 0.05%) 0.0000 0.5795 -0.0025 0.0003 0.6274 -0.0123 -0.5193 -0.0127 0.0012 -0.0002 -0.0166 0.0001 -0.0001 0.0035 -0.0133 21. (1.98249) BD ( 1) C 3- H 18 ( 61.73%) 0.7857* C 3 s( 28.78%)p 2.47( 71.15%)d 0.00( 0.07%) 0.0000 0.5363 0.0130 -0.0019 -0.1429 0.0088 -0.8312 0.0110 -0.0023 -0.0001 0.0079 0.0000 0.0001 -0.0210 -0.0155 ( 38.27%) 0.6186* H 18 s(100.00%) 1.0000 0.0019 22. (1.96632) BD ( 1) C 4- C 5 ( 50.07%) 0.7076* C 4 s( 32.41%)p 2.08( 67.54%)d 0.00( 0.05%) 0.0000 0.5693 0.0049 -0.0007 0.1436 -0.0010 0.8091 -0.0065 0.0014 -0.0001 0.0061 0.0000 0.0002 -0.0164 -0.0149 ( 49.93%) 0.7066* C 5 s( 32.42%)p 2.08( 67.52%)d 0.00( 0.05%) 0.0000 0.5694 0.0045 -0.0005 -0.1425 0.0018 -0.8093 0.0057 -0.0027 -0.0002 0.0066 0.0000 0.0001 -0.0164 -0.0149 23. (1.53321) BD ( 2) C 4- C 5 ( 48.03%) 0.6930* C 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0008 -0.0004 0.0000 0.0019 0.0000 0.0009 0.0001 -0.9999 -0.0086 0.0001 -0.0034 -0.0122 -0.0001 -0.0002 ( 51.97%) 0.7209* C 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0004 -0.0002 0.0000 0.0023 0.0000 0.0032 0.0000 -0.9999 -0.0049 0.0000 0.0020 0.0104 0.0000 -0.0001 24. (1.97403) BD ( 1) C 4- C 11 ( 51.03%) 0.7143* C 4 s( 33.90%)p 1.95( 66.05%)d 0.00( 0.05%) 0.0000 0.5823 -0.0034 -0.0002 -0.7649 0.0074 -0.2740 -0.0170 -0.0012 -0.0001 0.0103 -0.0001 0.0000 0.0135 -0.0135 ( 48.97%) 0.6998* C 11 s( 35.54%)p 1.81( 64.40%)d 0.00( 0.06%) 0.0000 0.5961 -0.0066 0.0015 0.7616 0.0126 0.2520 -0.0164 0.0006 -0.0002 0.0139 -0.0001 0.0001 0.0127 -0.0159 25. (1.97628) BD ( 1) C 5- C 6 ( 51.35%) 0.7166* C 5 s( 34.06%)p 1.93( 65.90%)d 0.00( 0.05%) 0.0000 0.5836 -0.0026 -0.0001 0.7631 -0.0059 0.2764 0.0160 0.0029 0.0000 0.0106 0.0002 0.0001 0.0131 -0.0132 ( 48.65%) 0.6975* C 6 s( 34.67%)p 1.88( 65.26%)d 0.00( 0.07%) 0.0000 0.5888 -0.0036 0.0028 -0.7684 -0.0133 -0.2483 0.0169 -0.0027 -0.0001 0.0137 0.0001 0.0001 0.0144 -0.0162 26. (1.97614) BD ( 1) C 5- C 8 ( 51.06%) 0.7145* C 5 s( 33.42%)p 1.99( 66.53%)d 0.00( 0.05%) 0.0000 0.5781 -0.0029 0.0000 -0.6300 0.0113 0.5178 0.0138 0.0004 0.0000 -0.0168 0.0000 0.0000 0.0041 -0.0134 ( 48.94%) 0.6996* C 8 s( 34.82%)p 1.87( 65.11%)d 0.00( 0.06%) 0.0000 0.5901 -0.0026 0.0031 0.6435 0.0175 -0.4864 0.0127 0.0014 0.0000 -0.0195 0.0001 -0.0001 0.0025 -0.0160 27. (1.98228) BD ( 1) C 6- H 7 ( 61.76%) 0.7859* C 6 s( 28.69%)p 2.48( 71.23%)d 0.00( 0.08%) 0.0000 0.5355 0.0129 -0.0019 0.1410 0.0050 0.8320 -0.0139 0.0020 -0.0001 0.0070 0.0000 0.0001 -0.0214 -0.0156 ( 38.24%) 0.6184* H 7 s(100.00%) 1.0000 0.0020 28. (1.97994) BD ( 1) C 8- C 9 ( 49.86%) 0.7061* C 8 s( 36.50%)p 1.74( 63.44%)d 0.00( 0.06%) 0.0000 0.6040 -0.0134 -0.0005 -0.7514 -0.0280 -0.2616 0.0245 -0.0025 -0.0002 0.0146 0.0000 0.0000 0.0132 -0.0155 ( 50.14%) 0.7081* C 9 s( 37.12%)p 1.69( 62.81%)d 0.00( 0.06%) 0.0000 0.6092 -0.0127 -0.0002 0.7370 0.0058 0.2892 0.0358 0.0053 -0.0001 0.0105 0.0004 0.0000 0.0165 -0.0158 29. (1.77837) BD ( 2) C 8- C 9 ( 47.78%) 0.6912* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0006 0.0010 0.0002 -0.0032 0.0005 -0.0020 0.0005 0.9997 -0.0078 0.0000 -0.0178 -0.0149 0.0002 0.0000 ( 52.22%) 0.7226* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0008 0.0018 0.0003 -0.0070 0.0018 0.0013 0.0006 0.9997 -0.0114 -0.0002 0.0209 -0.0018 0.0000 0.0008 30. (1.98161) BD ( 1) C 8- H 17 ( 61.89%) 0.7867* C 8 s( 28.61%)p 2.49( 71.32%)d 0.00( 0.07%) 0.0000 0.5347 0.0129 -0.0022 0.1396 -0.0078 0.8328 -0.0125 0.0024 -0.0002 0.0073 0.0001 0.0002 -0.0212 -0.0155 ( 38.11%) 0.6173* H 17 s(100.00%) 1.0000 0.0019 31. (1.97397) BD ( 1) C 9- C 10 ( 49.18%) 0.7013* C 9 s( 33.99%)p 1.94( 65.94%)d 0.00( 0.07%) 0.0000 0.5830 -0.0031 0.0024 -0.1701 -0.0261 -0.7936 -0.0048 0.0003 -0.0002 0.0068 -0.0002 -0.0003 -0.0190 -0.0166 ( 50.82%) 0.7129* C 10 s( 34.24%)p 1.92( 65.71%)d 0.00( 0.05%) 0.0000 0.5850 0.0098 -0.0002 0.1177 -0.0207 0.8018 -0.0048 0.0011 -0.0009 0.0041 -0.0001 0.0001 -0.0178 -0.0130 32. (1.98166) BD ( 1) C 9- H 16 ( 61.72%) 0.7856* C 9 s( 28.81%)p 2.47( 71.12%)d 0.00( 0.07%) 0.0000 0.5366 0.0129 -0.0019 -0.6529 0.0148 0.5336 -0.0005 -0.0049 -0.0015 -0.0216 0.0000 -0.0002 0.0050 -0.0158 ( 38.28%) 0.6187* H 16 s(100.00%) 1.0000 0.0016 33. (1.97609) BD ( 1) C 10- C 11 ( 50.86%) 0.7131* C 10 s( 36.72%)p 1.72( 63.23%)d 0.00( 0.05%) 0.0000 0.6060 0.0061 -0.0012 0.5924 -0.0183 -0.5299 -0.0127 0.0084 -0.0007 -0.0180 0.0003 0.0001 0.0016 -0.0129 ( 49.14%) 0.7010* C 11 s( 35.82%)p 1.79( 64.11%)d 0.00( 0.07%) 0.0000 0.5984 -0.0096 0.0009 -0.6311 -0.0252 0.4920 -0.0115 0.0052 -0.0003 -0.0198 0.0001 0.0000 0.0028 -0.0163 34. (1.72047) BD ( 2) C 10- C 11 ( 45.81%) 0.6768* C 10 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0056 0.0072 0.0000 -0.0217 0.0058 -0.0022 0.0022 0.9993 -0.0174 0.0001 0.0215 -0.0083 0.0004 0.0008 ( 54.19%) 0.7362* C 11 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 -0.0025 0.0028 0.0008 0.0026 0.0010 -0.0041 -0.0014 0.9997 -0.0055 0.0001 -0.0085 0.0192 0.0001 0.0004 35. (1.99197) BD ( 1) C 10- N 13 ( 40.38%) 0.6354* C 10 s( 28.86%)p 2.46( 71.05%)d 0.00( 0.10%) 0.0000 0.5367 -0.0229 0.0019 -0.7958 -0.0301 -0.2752 -0.0115 -0.0206 -0.0067 0.0152 0.0007 0.0006 0.0204 -0.0177 ( 59.62%) 0.7722* N 13 s( 36.58%)p 1.73( 63.32%)d 0.00( 0.10%) 0.0000 0.6048 0.0016 -0.0022 0.7534 0.0071 0.2542 0.0022 0.0295 -0.0020 0.0125 0.0108 0.0047 0.0174 -0.0199 36. (1.98023) BD ( 1) C 11- H 12 ( 61.47%) 0.7840* C 11 s( 28.57%)p 2.50( 71.35%)d 0.00( 0.07%) 0.0000 0.5344 0.0127 -0.0022 -0.1427 0.0043 -0.8325 0.0078 -0.0018 -0.0010 0.0078 0.0000 -0.0002 -0.0203 -0.0157 ( 38.53%) 0.6208* H 12 s(100.00%) 1.0000 0.0022 37. (1.98741) BD ( 1) N 13- H 14 ( 69.98%) 0.8365* N 13 s( 24.96%)p 3.00( 74.93%)d 0.00( 0.12%) 0.0000 0.4996 -0.0027 0.0012 -0.5902 -0.0289 0.5210 0.0003 0.3587 -0.0016 -0.0150 -0.0211 0.0218 -0.0029 -0.0030 ( 30.02%) 0.5479* H 14 s(100.00%) 1.0000 -0.0030 38. (1.98902) BD ( 1) N 13- H 15 ( 70.02%) 0.8368* N 13 s( 25.28%)p 2.95( 74.61%)d 0.00( 0.12%) 0.0000 0.5027 -0.0025 0.0013 -0.1383 -0.0225 -0.8136 -0.0167 0.2534 -0.0037 0.0003 -0.0033 -0.0265 -0.0189 -0.0092 ( 29.98%) 0.5476* H 15 s(100.00%) 1.0000 -0.0029 ---------------- non-Lewis ---------------------------------------------------- 39. (0.01561) BD*( 1) C 1- C 2 ( 50.06%) 0.7075* C 1 s( 34.55%)p 1.89( 65.38%)d 0.00( 0.06%) 0.0000 -0.5878 0.0061 -0.0006 0.1166 -0.0294 0.7993 0.0212 0.0018 0.0000 -0.0083 0.0000 -0.0001 0.0177 0.0158 ( 49.94%) -0.7067* C 2 s( 34.70%)p 1.88( 65.23%)d 0.00( 0.06%) 0.0000 -0.5891 0.0060 -0.0007 -0.1638 -0.0344 -0.7901 -0.0091 -0.0021 -0.0001 -0.0053 0.0000 -0.0001 0.0187 0.0157 40. (0.01210) BD*( 1) C 1- C 6 ( 50.26%) 0.7089* C 1 s( 36.19%)p 1.76( 63.75%)d 0.00( 0.07%) 0.0000 0.6015 -0.0099 0.0003 -0.5971 0.0064 0.5288 0.0369 -0.0006 0.0001 -0.0195 0.0000 0.0000 0.0055 -0.0161 ( 49.74%) -0.7053* C 6 s( 36.56%)p 1.73( 63.38%)d 0.00( 0.06%) 0.0000 0.6045 -0.0124 -0.0006 0.6228 0.0340 -0.4945 0.0136 0.0009 0.0001 -0.0195 0.0001 0.0000 0.0011 -0.0152 41. (0.26730) BD*( 2) C 1- C 6 ( 49.04%) 0.7003* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0001 -0.0001 0.0000 0.0028 -0.0001 0.0019 0.0000 -0.9996 0.0158 0.0000 0.0205 -0.0059 -0.0001 0.0001 ( 50.96%) -0.7139* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 -0.0002 0.0000 0.0030 0.0000 0.0019 0.0000 -0.9997 0.0090 0.0000 -0.0103 0.0196 0.0001 0.0000 42. (0.01189) BD*( 1) C 1- H 20 ( 38.08%) 0.6171* C 1 s( 29.19%)p 2.42( 70.74%)d 0.00( 0.07%) 0.0000 -0.5401 -0.0130 0.0007 -0.7925 0.0131 -0.2811 0.0047 -0.0028 0.0001 -0.0143 -0.0002 -0.0001 -0.0173 0.0155 ( 61.92%) -0.7869* H 20 s(100.00%) -1.0000 -0.0014 43. (0.01201) BD*( 1) C 2- C 3 ( 50.17%) 0.7083* C 2 s( 36.33%)p 1.75( 63.61%)d 0.00( 0.07%) 0.0000 0.6026 -0.0098 0.0003 -0.7399 -0.0059 -0.2953 -0.0363 -0.0025 -0.0001 0.0117 0.0001 0.0001 0.0165 -0.0161 ( 49.83%) -0.7059* C 3 s( 36.56%)p 1.73( 63.37%)d 0.00( 0.06%) 0.0000 0.6046 -0.0125 -0.0004 0.7512 0.0283 0.2608 -0.0240 0.0032 0.0001 0.0146 0.0002 0.0001 0.0131 -0.0152 44. (0.26075) BD*( 2) C 2- C 3 ( 50.51%) 0.7107* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0002 -0.0001 0.0000 0.0027 -0.0001 0.0020 -0.0001 -0.9996 0.0152 -0.0001 0.0219 -0.0004 -0.0001 0.0001 ( 49.49%) -0.7035* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0001 -0.0002 0.0000 0.0034 0.0000 0.0023 0.0000 -0.9997 0.0096 0.0001 -0.0155 -0.0153 0.0000 -0.0002 45. (0.01185) BD*( 1) C 2- H 19 ( 38.09%) 0.6172* C 2 s( 28.90%)p 2.46( 71.02%)d 0.00( 0.08%) 0.0000 -0.5374 -0.0129 0.0009 -0.6509 0.0112 0.5352 -0.0094 -0.0008 0.0001 0.0222 -0.0001 0.0000 -0.0041 0.0156 ( 61.91%) -0.7868* H 19 s(100.00%) -1.0000 -0.0014 46. (0.02003) BD*( 1) C 3- C 4 ( 51.42%) 0.7170* C 3 s( 34.58%)p 1.89( 65.35%)d 0.00( 0.07%) 0.0000 0.5881 -0.0036 0.0027 -0.6429 -0.0185 0.4896 -0.0115 -0.0010 -0.0002 -0.0199 0.0000 0.0000 0.0027 -0.0162 ( 48.58%) -0.6970* C 4 s( 33.59%)p 1.98( 66.37%)d 0.00( 0.05%) 0.0000 0.5795 -0.0025 0.0003 0.6274 -0.0123 -0.5193 -0.0127 0.0012 -0.0002 -0.0166 0.0001 -0.0001 0.0035 -0.0133 47. (0.01293) BD*( 1) C 3- H 18 ( 38.27%) 0.6186* C 3 s( 28.78%)p 2.47( 71.15%)d 0.00( 0.07%) 0.0000 -0.5363 -0.0130 0.0019 0.1429 -0.0088 0.8312 -0.0110 0.0023 0.0001 -0.0079 0.0000 -0.0001 0.0210 0.0155 ( 61.73%) -0.7857* H 18 s(100.00%) -1.0000 -0.0019 48. (0.03069) BD*( 1) C 4- C 5 ( 49.93%) 0.7066* C 4 s( 32.41%)p 2.08( 67.54%)d 0.00( 0.05%) 0.0000 -0.5693 -0.0049 0.0007 -0.1436 0.0010 -0.8091 0.0065 -0.0014 0.0001 -0.0061 0.0000 -0.0002 0.0164 0.0149 ( 50.07%) -0.7076* C 5 s( 32.42%)p 2.08( 67.52%)d 0.00( 0.05%) 0.0000 -0.5694 -0.0045 0.0005 0.1425 -0.0018 0.8093 -0.0057 0.0027 0.0002 -0.0066 0.0000 -0.0001 0.0164 0.0149 49. (0.48047) BD*( 2) C 4- C 5 ( 51.97%) 0.7209* C 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0008 -0.0004 0.0000 0.0019 0.0000 0.0009 0.0001 -0.9999 -0.0086 0.0001 -0.0034 -0.0122 -0.0001 -0.0002 ( 48.03%) -0.6930* C 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0004 -0.0002 0.0000 0.0023 0.0000 0.0032 0.0000 -0.9999 -0.0049 0.0000 0.0020 0.0104 0.0000 -0.0001 50. (0.01769) BD*( 1) C 4- C 11 ( 48.97%) 0.6998* C 4 s( 33.90%)p 1.95( 66.05%)d 0.00( 0.05%) 0.0000 -0.5823 0.0034 0.0002 0.7649 -0.0074 0.2740 0.0170 0.0012 0.0001 -0.0103 0.0001 0.0000 -0.0135 0.0135 ( 51.03%) -0.7143* C 11 s( 35.54%)p 1.81( 64.40%)d 0.00( 0.06%) 0.0000 -0.5961 0.0066 -0.0015 -0.7616 -0.0126 -0.2520 0.0164 -0.0006 0.0002 -0.0139 0.0001 -0.0001 -0.0127 0.0159 51. (0.02024) BD*( 1) C 5- C 6 ( 48.65%) 0.6975* C 5 s( 34.06%)p 1.93( 65.90%)d 0.00( 0.05%) 0.0000 -0.5836 0.0026 0.0001 -0.7631 0.0059 -0.2764 -0.0160 -0.0029 0.0000 -0.0106 -0.0002 -0.0001 -0.0131 0.0132 ( 51.35%) -0.7166* C 6 s( 34.67%)p 1.88( 65.26%)d 0.00( 0.07%) 0.0000 -0.5888 0.0036 -0.0028 0.7684 0.0133 0.2483 -0.0169 0.0027 0.0001 -0.0137 -0.0001 -0.0001 -0.0144 0.0162 52. (0.02032) BD*( 1) C 5- C 8 ( 48.94%) 0.6996* C 5 s( 33.42%)p 1.99( 66.53%)d 0.00( 0.05%) 0.0000 -0.5781 0.0029 0.0000 0.6300 -0.0113 -0.5178 -0.0138 -0.0004 0.0000 0.0168 0.0000 0.0000 -0.0041 0.0134 ( 51.06%) -0.7145* C 8 s( 34.82%)p 1.87( 65.11%)d 0.00( 0.06%) 0.0000 -0.5901 0.0026 -0.0031 -0.6435 -0.0175 0.4864 -0.0127 -0.0014 0.0000 0.0195 -0.0001 0.0001 -0.0025 0.0160 53. (0.01297) BD*( 1) C 6- H 7 ( 38.24%) 0.6184* C 6 s( 28.69%)p 2.48( 71.23%)d 0.00( 0.08%) 0.0000 -0.5355 -0.0129 0.0019 -0.1410 -0.0050 -0.8320 0.0139 -0.0020 0.0001 -0.0070 0.0000 -0.0001 0.0214 0.0156 ( 61.76%) -0.7859* H 7 s(100.00%) -1.0000 -0.0020 54. (0.01030) BD*( 1) C 8- C 9 ( 50.14%) 0.7081* C 8 s( 36.50%)p 1.74( 63.44%)d 0.00( 0.06%) 0.0000 -0.6040 0.0134 0.0005 0.7514 0.0280 0.2616 -0.0245 0.0025 0.0002 -0.0146 0.0000 0.0000 -0.0132 0.0155 ( 49.86%) -0.7061* C 9 s( 37.12%)p 1.69( 62.81%)d 0.00( 0.06%) 0.0000 -0.6092 0.0127 0.0002 -0.7370 -0.0058 -0.2892 -0.0358 -0.0053 0.0001 -0.0105 -0.0004 0.0000 -0.0165 0.0158 55. (0.25575) BD*( 2) C 8- C 9 ( 52.22%) 0.7226* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0006 -0.0010 -0.0002 0.0032 -0.0005 0.0020 -0.0005 -0.9997 0.0078 0.0000 0.0178 0.0149 -0.0002 0.0000 ( 47.78%) -0.6912* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0008 -0.0018 -0.0003 0.0070 -0.0018 -0.0013 -0.0006 -0.9997 0.0114 0.0002 -0.0209 0.0018 0.0000 -0.0008 56. (0.01264) BD*( 1) C 8- H 17 ( 38.11%) 0.6173* C 8 s( 28.61%)p 2.49( 71.32%)d 0.00( 0.07%) 0.0000 -0.5347 -0.0129 0.0022 -0.1396 0.0078 -0.8328 0.0125 -0.0024 0.0002 -0.0073 -0.0001 -0.0002 0.0212 0.0155 ( 61.89%) -0.7867* H 17 s(100.00%) -1.0000 -0.0019 57. (0.02339) BD*( 1) C 9- C 10 ( 50.82%) 0.7129* C 9 s( 33.99%)p 1.94( 65.94%)d 0.00( 0.07%) 0.0000 0.5830 -0.0031 0.0024 -0.1701 -0.0261 -0.7936 -0.0048 0.0003 -0.0002 0.0068 -0.0002 -0.0003 -0.0190 -0.0166 ( 49.18%) -0.7013* C 10 s( 34.24%)p 1.92( 65.71%)d 0.00( 0.05%) 0.0000 0.5850 0.0098 -0.0002 0.1177 -0.0207 0.8018 -0.0048 0.0011 -0.0009 0.0041 -0.0001 0.0001 -0.0178 -0.0130 58. (0.01219) BD*( 1) C 9- H 16 ( 38.28%) 0.6187* C 9 s( 28.81%)p 2.47( 71.12%)d 0.00( 0.07%) 0.0000 -0.5366 -0.0129 0.0019 0.6529 -0.0148 -0.5336 0.0005 0.0049 0.0015 0.0216 0.0000 0.0002 -0.0050 0.0158 ( 61.72%) -0.7856* H 16 s(100.00%) -1.0000 -0.0016 59. (0.01889) BD*( 1) C 10- C 11 ( 49.14%) 0.7010* C 10 s( 36.72%)p 1.72( 63.23%)d 0.00( 0.05%) 0.0000 -0.6060 -0.0061 0.0012 -0.5924 0.0183 0.5299 0.0127 -0.0084 0.0007 0.0180 -0.0003 -0.0001 -0.0016 0.0129 ( 50.86%) -0.7131* C 11 s( 35.82%)p 1.79( 64.11%)d 0.00( 0.07%) 0.0000 -0.5984 0.0096 -0.0009 0.6311 0.0252 -0.4920 0.0115 -0.0052 0.0003 0.0198 -0.0001 0.0000 -0.0028 0.0163 60. (0.34040) BD*( 2) C 10- C 11 ( 54.19%) 0.7362* C 10 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0056 0.0072 0.0000 -0.0217 0.0058 -0.0022 0.0022 0.9993 -0.0174 0.0001 0.0215 -0.0083 0.0004 0.0008 ( 45.81%) -0.6768* C 11 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 -0.0025 0.0028 0.0008 0.0026 0.0010 -0.0041 -0.0014 0.9997 -0.0055 0.0001 -0.0085 0.0192 0.0001 0.0004 61. (0.01687) BD*( 1) C 10- N 13 ( 59.62%) 0.7722* C 10 s( 28.86%)p 2.46( 71.05%)d 0.00( 0.10%) 0.0000 0.5367 -0.0229 0.0019 -0.7958 -0.0301 -0.2752 -0.0115 -0.0206 -0.0067 0.0152 0.0007 0.0006 0.0204 -0.0177 ( 40.38%) -0.6354* N 13 s( 36.58%)p 1.73( 63.32%)d 0.00( 0.10%) 0.0000 0.6048 0.0016 -0.0022 0.7534 0.0071 0.2542 0.0022 0.0295 -0.0020 0.0125 0.0108 0.0047 0.0174 -0.0199 62. (0.01309) BD*( 1) C 11- H 12 ( 38.53%) 0.6208* C 11 s( 28.57%)p 2.50( 71.35%)d 0.00( 0.07%) 0.0000 -0.5344 -0.0127 0.0022 0.1427 -0.0043 0.8325 -0.0078 0.0018 0.0010 -0.0078 0.0000 0.0002 0.0203 0.0157 ( 61.47%) -0.7840* H 12 s(100.00%) -1.0000 -0.0022 63. (0.00800) BD*( 1) N 13- H 14 ( 30.02%) 0.5479* N 13 s( 24.96%)p 3.00( 74.93%)d 0.00( 0.12%) 0.0000 -0.4996 0.0027 -0.0012 0.5902 0.0289 -0.5210 -0.0003 -0.3587 0.0016 0.0150 0.0211 -0.0218 0.0029 0.0030 ( 69.98%) -0.8365* H 14 s(100.00%) -1.0000 0.0030 64. (0.00733) BD*( 1) N 13- H 15 ( 29.98%) 0.5476* N 13 s( 25.28%)p 2.95( 74.61%)d 0.00( 0.12%) 0.0000 -0.5027 0.0025 -0.0013 0.1383 0.0225 0.8136 0.0167 -0.2534 0.0037 -0.0003 0.0033 0.0265 0.0189 0.0092 ( 70.02%) -0.8368* H 15 s(100.00%) -1.0000 0.0029 65. (0.00456) RY ( 1) C 1 s( 0.06%)p99.99( 92.67%)d99.99( 7.26%) 0.0000 -0.0138 0.0162 0.0134 0.0300 0.8988 0.0117 0.3432 0.0001 0.0032 -0.1677 -0.0010 -0.0003 -0.2097 0.0228 66. (0.00232) RY ( 2) C 1 s( 0.45%)p99.99( 98.58%)d 2.18( 0.97%) 0.0000 0.0020 0.0667 0.0007 -0.0156 0.3536 0.0384 -0.9269 0.0000 -0.0004 -0.0746 -0.0001 -0.0003 0.0641 0.0056 67. (0.00074) RY ( 3) C 1 s( 0.00%)p 1.00( 64.41%)d 0.55( 35.59%) 0.0000 0.0000 0.0003 0.0002 0.0000 -0.0024 0.0000 -0.0013 0.0159 0.8024 0.0020 -0.0164 -0.5964 -0.0010 -0.0018 68. (0.00052) RY ( 4) C 1 s( 0.00%)p 1.00( 28.95%)d 2.45( 71.05%) 0.0000 0.0000 0.0011 0.0007 0.0000 0.0014 0.0000 0.0008 0.0043 -0.5380 0.0009 0.4125 -0.7351 -0.0027 -0.0007 69. (0.00014) RY ( 5) C 1 s( 67.46%)p 0.00( 0.06%)d 0.48( 32.48%) 0.0000 0.0039 0.8106 0.1320 -0.0197 -0.0078 0.0106 -0.0036 -0.0001 0.0004 0.4597 0.0003 0.0030 -0.3335 0.0482 70. (0.00010) RY ( 6) C 1 s( 31.53%)p 0.05( 1.43%)d 2.13( 67.04%) 0.0000 0.0023 0.5402 0.1534 -0.0005 -0.0424 -0.0263 0.1087 -0.0001 0.0006 -0.6102 0.0003 -0.0021 0.5416 0.0682 71. (0.00004) RY ( 7) C 1 s( 97.01%)p 0.00( 0.05%)d 0.03( 2.94%) 72. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 6.69%)d13.94( 93.31%) 73. (0.00000) RY ( 9) C 1 s( 0.34%)p20.59( 7.08%)d99.99( 92.57%) 74. (0.00000) RY (10) C 1 s( 3.22%)p 0.08( 0.26%)d30.01( 96.53%) 75. (0.00460) RY ( 1) C 2 s( 0.09%)p99.99( 92.70%)d84.08( 7.22%) 0.0000 -0.0138 0.0217 0.0140 0.0246 0.7297 -0.0218 -0.6273 0.0000 0.0007 0.2621 0.0002 0.0007 -0.0537 0.0240 76. (0.00233) RY ( 2) C 2 s( 0.58%)p99.99( 98.45%)d 1.66( 0.97%) 0.0000 0.0020 0.0763 0.0038 -0.0272 0.6453 -0.0297 0.7526 -0.0002 0.0030 0.0175 0.0003 -0.0005 0.0967 0.0067 77. (0.00074) RY ( 3) C 2 s( 0.00%)p 1.00( 22.14%)d 3.52( 77.86%) 0.0000 0.0000 0.0010 -0.0003 -0.0001 -0.0009 -0.0001 -0.0008 0.0169 0.4702 -0.0035 0.4575 0.7545 0.0002 0.0051 78. (0.00044) RY ( 4) C 2 s( 0.00%)p 1.00( 70.30%)d 0.42( 29.70%) 0.0000 0.0000 0.0025 0.0021 0.0000 0.0019 0.0001 0.0014 -0.0019 -0.8384 -0.0015 0.4984 0.2204 -0.0005 0.0031 79. (0.00014) RY ( 5) C 2 s( 69.00%)p 0.00( 0.07%)d 0.45( 30.92%) 0.0000 0.0041 0.8179 0.1449 -0.0218 -0.0152 -0.0023 -0.0001 -0.0002 0.0016 -0.1461 -0.0028 -0.0013 -0.5335 0.0571 80. (0.00011) RY ( 6) C 2 s( 29.76%)p 0.05( 1.55%)d 2.31( 68.69%) 0.0000 0.0024 0.5163 0.1761 0.0089 -0.0806 0.0248 -0.0912 0.0000 0.0013 0.1160 0.0012 -0.0025 0.8173 0.0737 81. (0.00004) RY ( 7) C 2 s( 96.55%)p 0.00( 0.06%)d 0.04( 3.39%) 82. (0.00000) RY ( 8) C 2 s( 0.25%)p28.34( 7.11%)d99.99( 92.63%) 83. (0.00000) RY ( 9) C 2 s( 0.06%)p99.99( 7.47%)d99.99( 92.47%) 84. (0.00000) RY (10) C 2 s( 3.77%)p 0.09( 0.33%)d25.41( 95.90%) 85. (0.00462) RY ( 1) C 3 s( 0.04%)p99.99( 92.87%)d99.99( 7.09%) 0.0000 0.0106 0.0177 0.0022 0.0042 0.2520 0.0288 0.9297 0.0001 0.0015 0.0917 -0.0008 0.0010 -0.2494 -0.0161 86. (0.00223) RY ( 2) C 3 s( 0.26%)p99.99( 97.20%)d 9.69( 2.54%) 0.0000 -0.0138 0.0389 0.0303 -0.0293 0.9526 0.0026 -0.2521 0.0000 0.0085 -0.1557 0.0001 -0.0003 -0.0327 0.0107 87. (0.00067) RY ( 3) C 3 s( 0.01%)p99.99( 50.43%)d99.99( 49.56%) 0.0000 0.0002 0.0101 0.0030 0.0001 -0.0064 0.0001 -0.0005 0.0138 0.7100 0.0021 -0.6691 0.2188 0.0007 -0.0037 88. (0.00051) RY ( 4) C 3 s( 0.01%)p99.99( 45.61%)d99.99( 54.37%) 0.0000 0.0002 0.0117 0.0011 0.0001 -0.0066 0.0002 0.0000 -0.0057 0.6753 0.0013 0.7352 0.0567 -0.0038 0.0032 89. (0.00019) RY ( 5) C 3 s( 95.38%)p 0.01( 0.67%)d 0.04( 3.95%) 0.0000 0.0050 0.9590 0.1847 0.0158 -0.0768 0.0144 -0.0132 0.0000 -0.0140 -0.1482 -0.0031 -0.0104 -0.1142 0.0660 90. (0.00008) RY ( 6) C 3 s( 8.66%)p 0.26( 2.23%)d10.28( 89.10%) 91. (0.00005) RY ( 7) C 3 s( 87.45%)p 0.01( 0.80%)d 0.13( 11.75%) 92. (0.00002) RY ( 8) C 3 s( 0.03%)p99.99( 3.99%)d99.99( 95.99%) 93. (0.00000) RY ( 9) C 3 s( 6.04%)p 1.00( 6.06%)d14.54( 87.89%) 94. (0.00000) RY (10) C 3 s( 2.18%)p 0.14( 0.31%)d44.75( 97.51%) 95. (0.00493) RY ( 1) C 4 s( 0.78%)p99.99( 94.45%)d 6.14( 4.78%) 0.0000 -0.0201 0.0855 -0.0085 -0.0006 -0.2303 0.0014 -0.9442 -0.0001 0.0037 0.0598 0.0003 0.0014 -0.2097 0.0141 96. (0.00456) RY ( 2) C 4 s( 0.01%)p99.99( 93.84%)d99.99( 6.14%) 0.0000 -0.0016 0.0119 0.0018 0.0185 0.9409 -0.0031 -0.2298 0.0000 0.0058 0.2365 -0.0044 -0.0010 0.0739 -0.0001 97. (0.00083) RY ( 3) C 4 s( 0.03%)p99.99( 4.23%)d99.99( 95.75%) 0.0000 0.0000 0.0132 0.0089 -0.0001 -0.0012 0.0001 -0.0006 0.0096 -0.2054 -0.0094 -0.8953 -0.3947 -0.0016 -0.0020 98. (0.00061) RY ( 4) C 4 s( 0.00%)p 1.00( 4.17%)d22.99( 95.83%) 0.0000 0.0001 0.0019 -0.0009 0.0001 -0.0014 -0.0001 0.0012 -0.0110 0.2039 -0.0041 -0.4337 0.8776 0.0045 0.0015 99. (0.00026) RY ( 5) C 4 s( 89.13%)p 0.03( 2.84%)d 0.09( 8.03%) 0.0000 0.0050 0.9363 0.1212 -0.0034 0.0242 -0.0124 0.1430 -0.0009 0.0847 0.0762 0.0032 -0.0185 -0.2678 0.0492 100. (0.00023) RY ( 6) C 4 s( 0.82%)p99.99( 90.82%)d10.19( 8.36%) 0.0000 -0.0001 0.0906 0.0004 -0.0002 0.0069 -0.0007 0.0032 0.0045 -0.9530 -0.0024 0.1006 0.2710 -0.0007 -0.0018 101. (0.00013) RY ( 7) C 4 s( 45.22%)p 0.04( 1.70%)d 1.17( 53.08%) 0.0000 0.0002 -0.3021 0.6007 -0.0027 0.0269 -0.0141 0.1244 0.0003 -0.0242 0.2369 0.0008 0.0119 -0.6782 -0.1212 102. (0.00003) RY ( 8) C 4 s( 52.61%)p 0.04( 2.32%)d 0.86( 45.08%) 103. (0.00003) RY ( 9) C 4 s( 8.11%)p 0.70( 5.68%)d10.63( 86.21%) 104. (0.00000) RY (10) C 4 s( 3.40%)p 0.00( 0.02%)d28.45( 96.59%) 105. (0.00470) RY ( 1) C 5 s( 1.14%)p81.87( 93.54%)d 4.65( 5.31%) 0.0000 -0.0189 0.1051 0.0039 -0.0040 -0.0820 -0.0008 0.9637 0.0000 0.0026 0.1324 -0.0005 0.0015 -0.1879 0.0171 106. (0.00443) RY ( 2) C 5 s( 0.03%)p99.99( 93.64%)d99.99( 6.33%) 0.0000 -0.0054 0.0161 -0.0012 0.0164 0.9640 -0.0029 0.0821 0.0000 0.0049 -0.2104 -0.0015 -0.0004 -0.1379 0.0035 107. (0.00063) RY ( 3) C 5 s( 0.00%)p 1.00( 9.04%)d10.07( 90.96%) 0.0000 0.0000 0.0018 -0.0010 -0.0001 0.0019 0.0000 0.0006 0.0072 -0.3005 -0.0034 0.8748 0.3799 -0.0024 0.0051 108. (0.00057) RY ( 4) C 5 s( 0.00%)p 1.00( 9.82%)d 9.18( 90.18%) 0.0000 0.0000 0.0066 0.0002 0.0000 0.0018 0.0001 -0.0015 0.0092 -0.3132 0.0021 -0.4668 0.8269 0.0005 0.0014 109. (0.00040) RY ( 5) C 5 s( 0.00%)p 1.00( 81.15%)d 0.23( 18.84%) 0.0000 0.0002 0.0027 0.0045 -0.0001 -0.0044 0.0000 -0.0038 0.0001 0.9008 -0.0012 0.1295 0.4143 -0.0015 0.0022 110. (0.00022) RY ( 6) C 5 s( 90.62%)p 0.03( 2.68%)d 0.07( 6.70%) 0.0000 0.0061 0.9475 0.0913 0.0024 -0.0261 0.0118 -0.1611 -0.0002 -0.0010 0.0492 0.0005 -0.0080 -0.2421 0.0772 111. (0.00013) RY ( 7) C 5 s( 42.74%)p 0.05( 2.13%)d 1.29( 55.13%) 0.0000 0.0007 -0.2614 0.5992 0.0019 -0.0214 0.0154 -0.1434 0.0001 -0.0035 0.2675 -0.0001 0.0003 -0.6824 -0.1189 112. (0.00003) RY ( 8) C 5 s( 28.57%)p 0.14( 4.14%)d 2.36( 67.29%) 113. (0.00003) RY ( 9) C 5 s( 33.64%)p 0.12( 3.91%)d 1.86( 62.45%) 114. (0.00000) RY (10) C 5 s( 3.35%)p 0.00( 0.01%)d28.88( 96.64%) 115. (0.00464) RY ( 1) C 6 s( 0.04%)p99.99( 92.99%)d99.99( 6.97%) 0.0000 0.0103 0.0172 0.0044 -0.0057 -0.0598 -0.0291 -0.9620 0.0000 -0.0022 0.0845 -0.0008 0.0009 -0.2494 -0.0172 116. (0.00224) RY ( 2) C 6 s( 0.45%)p99.99( 97.00%)d 5.68( 2.55%) 0.0000 -0.0138 0.0562 0.0338 -0.0277 0.9820 0.0069 -0.0692 -0.0001 0.0027 0.1371 0.0016 0.0002 0.0806 0.0129 117. (0.00071) RY ( 3) C 6 s( 0.00%)p 1.00( 10.54%)d 8.49( 89.46%) 0.0000 0.0000 0.0010 0.0012 0.0001 -0.0002 0.0000 0.0005 -0.0152 -0.3243 -0.0017 0.9358 -0.1372 -0.0032 0.0043 118. (0.00046) RY ( 4) C 6 s( 0.00%)p 1.00( 83.70%)d 0.19( 16.30%) 0.0000 -0.0001 0.0014 0.0026 0.0001 0.0027 0.0000 0.0020 0.0004 -0.9149 0.0003 -0.2735 0.2970 0.0018 -0.0002 119. (0.00018) RY ( 5) C 6 s( 93.83%)p 0.01( 0.99%)d 0.06( 5.18%) 0.0000 0.0055 0.9531 0.1728 0.0115 -0.0898 -0.0188 0.0371 -0.0001 0.0019 0.2157 -0.0005 -0.0001 0.0173 0.0705 120. (0.00008) RY ( 6) C 6 s( 8.23%)p 0.26( 2.18%)d10.89( 89.59%) 121. (0.00005) RY ( 7) C 6 s( 89.84%)p 0.01( 0.66%)d 0.11( 9.50%) 122. (0.00001) RY ( 8) C 6 s( 0.00%)p 1.00( 5.81%)d16.22( 94.19%) 123. (0.00000) RY ( 9) C 6 s( 5.84%)p 0.95( 5.56%)d15.16( 88.59%) 124. (0.00000) RY (10) C 6 s( 1.84%)p 0.40( 0.73%)d53.03( 97.43%) 125. (0.00109) RY ( 1) H 7 s(100.00%) -0.0020 1.0000 126. (0.00466) RY ( 1) C 8 s( 0.06%)p99.99( 93.05%)d99.99( 6.89%) 0.0000 0.0116 0.0208 0.0024 -0.0059 -0.2040 -0.0302 -0.9423 0.0005 -0.0041 0.0903 0.0034 0.0011 -0.2460 -0.0155 127. (0.00247) RY ( 2) C 8 s( 0.16%)p99.99( 97.82%)d12.70( 2.02%) 0.0000 -0.0135 0.0065 0.0369 0.0291 -0.9664 -0.0021 0.2083 0.0005 -0.0065 -0.1343 0.0051 -0.0004 -0.0459 0.0027 128. (0.00076) RY ( 3) C 8 s( 0.11%)p69.35( 7.76%)d99.99( 92.12%) 0.0000 -0.0001 0.0329 0.0059 -0.0001 -0.0031 -0.0006 -0.0005 -0.0168 -0.2781 0.0016 -0.9470 0.1562 0.0007 -0.0057 129. (0.00040) RY ( 4) C 8 s( 0.04%)p99.99( 86.18%)d99.99( 13.78%) 0.0000 0.0004 0.0191 -0.0061 -0.0005 -0.0065 -0.0002 -0.0050 -0.0014 0.9283 -0.0169 -0.3064 -0.2087 -0.0010 0.0033 130. (0.00023) RY ( 5) C 8 s( 92.95%)p 0.00( 0.39%)d 0.07( 6.66%) 0.0000 0.0041 0.9517 0.1544 -0.0178 0.0529 -0.0135 0.0208 -0.0007 -0.0127 -0.2194 0.0354 -0.0093 -0.1223 0.0461 131. (0.00007) RY ( 6) C 8 s( 13.50%)p 0.12( 1.69%)d 6.28( 84.81%) 132. (0.00005) RY ( 7) C 8 s( 86.53%)p 0.01( 0.86%)d 0.15( 12.61%) 133. (0.00002) RY ( 8) C 8 s( 0.03%)p99.99( 6.03%)d99.99( 93.94%) 134. (0.00000) RY ( 9) C 8 s( 5.62%)p 0.71( 3.96%)d16.10( 90.42%) 135. (0.00000) RY (10) C 8 s( 1.08%)p 2.25( 2.43%)d89.40( 96.49%) 136. (0.00422) RY ( 1) C 9 s( 0.20%)p99.99( 92.91%)d33.77( 6.89%) 0.0000 0.0118 0.0430 -0.0069 0.0203 0.8103 -0.0226 -0.5209 -0.0014 -0.0186 -0.2520 0.0079 0.0030 0.0691 -0.0230 137. (0.00235) RY ( 2) C 9 s( 0.13%)p99.99( 97.83%)d15.55( 2.04%) 0.0000 -0.0133 -0.0160 0.0297 -0.0210 0.5466 -0.0245 0.8237 -0.0016 -0.0026 0.0126 -0.0007 -0.0137 -0.1416 0.0001 138. (0.00073) RY ( 3) C 9 s( 0.46%)p99.99( 71.35%)d60.66( 28.18%) 0.0000 0.0010 0.0610 0.0305 0.0012 0.0091 0.0008 -0.0155 0.0122 0.8444 -0.0085 -0.1739 -0.5010 -0.0228 -0.0077 139. (0.00047) RY ( 4) C 9 s( 0.21%)p99.99( 24.01%)d99.99( 75.79%) 0.0000 -0.0003 0.0451 0.0050 0.0010 -0.0063 -0.0008 -0.0016 0.0063 -0.4899 0.0086 -0.6254 -0.6045 0.0334 0.0051 140. (0.00020) RY ( 5) C 9 s( 85.69%)p 0.00( 0.42%)d 0.16( 13.89%) 0.0000 0.0041 0.9083 0.1784 0.0212 -0.0406 0.0047 -0.0222 -0.0022 -0.0398 -0.0312 0.0159 0.0653 -0.3638 0.0326 141. (0.00007) RY ( 6) C 9 s( 28.40%)p 0.05( 1.30%)d 2.48( 70.31%) 142. (0.00003) RY ( 7) C 9 s( 78.38%)p 0.01( 0.73%)d 0.27( 20.90%) 143. (0.00002) RY ( 8) C 9 s( 4.68%)p 0.96( 4.49%)d19.39( 90.82%) 144. (0.00001) RY ( 9) C 9 s( 0.17%)p40.52( 6.82%)d99.99( 93.01%) 145. (0.00000) RY (10) C 9 s( 1.76%)p 0.18( 0.32%)d55.65( 97.92%) 146. (0.00427) RY ( 1) C 10 s( 0.39%)p99.99( 92.91%)d17.24( 6.70%) 0.0000 -0.0036 0.0617 0.0078 0.0001 -0.4524 -0.0004 0.8512 0.0008 -0.0038 -0.2166 -0.0285 -0.0083 0.1384 0.0056 147. (0.00394) RY ( 2) C 10 s( 1.67%)p52.76( 88.17%)d 6.08( 10.16%) 0.0000 -0.0390 0.1214 -0.0215 -0.0007 -0.8220 -0.0015 -0.4430 0.0062 -0.0984 -0.1291 -0.1407 -0.0284 -0.2528 0.0212 148. (0.00190) RY ( 3) C 10 s( 5.47%)p 1.32( 7.20%)d15.95( 87.32%) 0.0000 -0.0039 0.2327 0.0244 -0.0040 -0.0658 -0.0011 -0.0353 -0.0251 -0.2565 -0.0601 0.9288 0.0804 -0.0084 0.0183 149. (0.00095) RY ( 4) C 10 s( 13.86%)p 4.19( 58.08%)d 2.02( 28.06%) 0.0000 0.0080 0.3379 0.1562 -0.0213 0.0470 -0.0072 -0.0195 0.0119 0.7600 -0.2478 0.0697 0.4010 -0.2173 0.0791 150. (0.00067) RY ( 5) C 10 s( 3.01%)p 3.20( 9.63%)d29.06( 87.36%) 0.0000 0.0056 0.1495 0.0876 -0.0100 0.0465 -0.0055 0.0220 -0.0064 0.3058 -0.0625 0.1207 -0.9071 -0.1753 0.0406 151. (0.00027) RY ( 6) C 10 s( 2.68%)p 2.44( 6.54%)d33.92( 90.78%) 0.0000 0.0031 0.1486 0.0683 0.0039 -0.0510 -0.0215 0.2475 -0.0009 -0.0332 0.7510 -0.0059 0.0824 -0.5803 -0.0148 152. (0.00016) RY ( 7) C 10 s( 64.57%)p 0.34( 21.65%)d 0.21( 13.78%) 0.0000 0.0138 0.7993 -0.0810 -0.0241 0.2448 -0.0079 0.0196 -0.0084 -0.3943 -0.1722 -0.3018 -0.0141 -0.0202 0.1285 153. (0.00009) RY ( 8) C 10 s( 67.59%)p 0.15( 10.12%)d 0.33( 22.29%) 154. (0.00005) RY ( 9) C 10 s( 37.85%)p 0.15( 5.52%)d 1.50( 56.63%) 155. (0.00000) RY (10) C 10 s( 3.09%)p 0.08( 0.25%)d31.28( 96.66%) 156. (0.00416) RY ( 1) C 11 s( 0.72%)p99.99( 92.75%)d 9.11( 6.53%) 0.0000 0.0120 0.0833 0.0094 0.0021 0.1699 0.0254 0.9473 0.0010 -0.0228 0.1021 0.0073 0.0000 -0.2335 -0.0175 157. (0.00228) RY ( 2) C 11 s( 0.01%)p99.99( 96.96%)d99.99( 3.03%) 0.0000 -0.0027 -0.0055 0.0081 0.0210 -0.9694 -0.0088 0.1695 0.0014 0.0222 0.1664 0.0085 -0.0046 0.0497 0.0100 158. (0.00080) RY ( 3) C 11 s( 0.05%)p99.99( 89.69%)d99.99( 10.26%) 0.0000 -0.0008 0.0207 -0.0049 0.0004 -0.0255 0.0007 -0.0208 -0.0068 -0.9464 0.0156 -0.3137 -0.0615 -0.0074 0.0125 159. (0.00051) RY ( 4) C 11 s( 1.10%)p 7.84( 8.59%)d82.44( 90.31%) 0.0000 0.0005 0.0960 0.0417 -0.0004 0.0005 0.0013 0.0082 -0.0109 0.2928 0.0058 -0.9228 0.2266 0.0152 -0.0066 160. (0.00020) RY ( 5) C 11 s( 97.50%)p 0.01( 0.93%)d 0.02( 1.57%) 0.0000 0.0029 0.9464 0.2816 0.0009 -0.0211 0.0143 -0.0924 -0.0020 -0.0113 -0.0053 0.1042 -0.0060 -0.0417 0.0552 161. (0.00005) RY ( 6) C 11 s( 93.58%)p 0.00( 0.43%)d 0.06( 5.99%) 162. (0.00004) RY ( 7) C 11 s( 0.04%)p68.75( 2.99%)d99.99( 96.97%) 163. (0.00003) RY ( 8) C 11 s( 0.19%)p 8.64( 1.66%)d99.99( 98.15%) 164. (0.00001) RY ( 9) C 11 s( 5.24%)p 1.10( 5.77%)d16.99( 88.99%) 165. (0.00000) RY (10) C 11 s( 1.65%)p 0.25( 0.41%)d59.32( 97.94%) 166. (0.00124) RY ( 1) H 12 s(100.00%) -0.0022 1.0000 167. (0.00201) RY ( 1) N 13 s( 2.84%)p30.29( 85.96%)d 3.95( 11.20%) 0.0000 -0.0003 0.1668 0.0236 -0.0045 0.2406 0.0002 -0.4049 0.0260 0.7982 -0.1060 0.2945 0.0846 0.0812 0.0179 168. (0.00165) RY ( 2) N 13 s( 0.38%)p99.99( 87.64%)d31.56( 11.98%) 0.0000 0.0010 0.0616 -0.0016 -0.0002 -0.1949 -0.0074 0.8067 0.0105 0.4329 0.2247 0.1775 0.0486 -0.1881 0.0079 169. (0.00011) RY ( 3) N 13 s( 20.48%)p 3.80( 77.90%)d 0.08( 1.62%) 0.0000 -0.0186 0.3900 0.2288 0.0218 -0.8365 0.0086 -0.2715 -0.0141 0.0688 0.0891 -0.0786 -0.0290 0.0113 0.0341 170. (0.00002) RY ( 4) N 13 s( 1.92%)p 3.83( 7.35%)d47.32( 90.74%) 171. (0.00001) RY ( 5) N 13 s( 9.81%)p 0.41( 4.01%)d 8.79( 86.18%) 172. (0.00001) RY ( 6) N 13 s( 1.94%)p 2.54( 4.92%)d48.11( 93.15%) 173. (0.00000) RY ( 7) N 13 s( 51.89%)p 0.24( 12.23%)d 0.69( 35.87%) 174. (0.00000) RY ( 8) N 13 s( 10.61%)p 0.92( 9.73%)d 7.51( 79.66%) 175. (0.00000) RY ( 9) N 13 s( 79.94%)p 0.06( 5.03%)d 0.19( 15.03%) 176. (0.00000) RY (10) N 13 s( 20.34%)p 0.27( 5.51%)d 3.65( 74.16%) 177. (0.00138) RY ( 1) H 14 s(100.00%) 0.0030 1.0000 178. (0.00135) RY ( 1) H 15 s(100.00%) 0.0029 1.0000 179. (0.00100) RY ( 1) H 16 s(100.00%) -0.0016 1.0000 180. (0.00107) RY ( 1) H 17 s(100.00%) -0.0019 1.0000 181. (0.00109) RY ( 1) H 18 s(100.00%) -0.0019 1.0000 182. (0.00081) RY ( 1) H 19 s(100.00%) -0.0014 1.0000 183. (0.00079) RY ( 1) H 20 s(100.00%) -0.0014 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 12. LP ( 1) N 13 -- -- 165.0 181.9 -- -- -- -- 13. BD ( 1) C 1- C 2 90.1 259.9 90.1 261.8 1.9 89.9 78.1 1.8 14. BD ( 1) C 1- C 6 90.1 140.0 90.0 138.3 1.8 89.9 321.9 1.8 15. BD ( 2) C 1- C 6 90.1 140.0 0.9 165.9 89.3 0.8 292.9 89.2 17. BD ( 1) C 2- C 3 90.2 200.5 90.2 202.1 1.6 89.8 18.8 1.7 18. BD ( 2) C 2- C 3 90.2 200.5 0.9 193.7 89.3 0.5 36.3 89.3 20. BD ( 1) C 3- C 4 90.1 141.5 -- -- -- 89.9 319.7 1.7 23. BD ( 2) C 4- C 5 89.8 79.8 179.4 64.8 89.6 0.6 251.8 89.5 24. BD ( 1) C 4- C 11 90.0 199.2 90.1 200.5 1.3 -- -- -- 25. BD ( 1) C 5- C 6 89.8 19.1 89.8 20.6 1.5 -- -- -- 26. BD ( 1) C 5- C 8 90.0 141.7 90.0 140.0 1.7 -- -- -- 28. BD ( 1) C 8- C 9 90.2 200.3 90.2 198.7 1.6 89.6 21.7 1.4 29. BD ( 2) C 8- C 9 90.2 200.3 1.0 210.4 89.3 0.4 16.1 89.3 31. BD ( 1) C 9- C 10 90.0 259.5 89.9 258.2 1.3 90.0 82.1 2.6 33. BD ( 1) C 10- C 11 89.8 320.5 89.5 317.7 2.9 89.6 141.9 1.5 34. BD ( 2) C 10- C 11 89.8 320.5 178.3 344.5 88.6 178.8 125.0 88.7 35. BD ( 1) C 10- N 13 92.7 198.6 91.7 199.1 1.1 -- -- -- 37. BD ( 1) N 13- H 14 65.6 137.5 65.0 138.5 1.0 -- -- -- 38. BD ( 1) N 13- H 15 72.4 261.6 72.4 260.5 1.1 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 12. LP ( 1) N 13 60. BD*( 2) C 10- C 11 30.13 0.32 0.088 12. LP ( 1) N 13 148. RY ( 3) C 10 1.75 2.10 0.054 13. BD ( 1) C 1- C 2 40. BD*( 1) C 1- C 6 1.60 1.19 0.039 13. BD ( 1) C 1- C 2 42. BD*( 1) C 1- H 20 0.86 1.05 0.027 13. BD ( 1) C 1- C 2 43. BD*( 1) C 2- C 3 1.61 1.19 0.039 13. BD ( 1) C 1- C 2 45. BD*( 1) C 2- H 19 0.84 1.05 0.026 13. BD ( 1) C 1- C 2 47. BD*( 1) C 3- H 18 2.17 1.04 0.042 13. BD ( 1) C 1- C 2 53. BD*( 1) C 6- H 7 2.23 1.04 0.043 13. BD ( 1) C 1- C 2 85. RY ( 1) C 3 0.78 1.86 0.034 13. BD ( 1) C 1- C 2 86. RY ( 2) C 3 1.10 1.35 0.034 13. BD ( 1) C 1- C 2 115. RY ( 1) C 6 0.77 1.85 0.034 13. BD ( 1) C 1- C 2 116. RY ( 2) C 6 1.11 1.35 0.035 14. BD ( 1) C 1- C 6 39. BD*( 1) C 1- C 2 1.61 1.15 0.038 14. BD ( 1) C 1- C 6 42. BD*( 1) C 1- H 20 1.20 1.07 0.032 14. BD ( 1) C 1- C 6 45. BD*( 1) C 2- H 19 1.69 1.06 0.038 14. BD ( 1) C 1- C 6 51. BD*( 1) C 5- C 6 1.85 1.15 0.041 14. BD ( 1) C 1- C 6 52. BD*( 1) C 5- C 8 2.47 1.14 0.047 14. BD ( 1) C 1- C 6 53. BD*( 1) C 6- H 7 1.26 1.06 0.033 14. BD ( 1) C 1- C 6 75. RY ( 1) C 2 0.91 1.86 0.037 14. BD ( 1) C 1- C 6 76. RY ( 2) C 2 0.82 1.31 0.029 14. BD ( 1) C 1- C 6 105. RY ( 1) C 5 2.53 1.90 0.062 15. BD ( 2) C 1- C 6 44. BD*( 2) C 2- C 3 18.17 0.29 0.065 15. BD ( 2) C 1- C 6 49. BD*( 2) C 4- C 5 17.09 0.29 0.063 15. BD ( 2) C 1- C 6 77. RY ( 3) C 2 1.03 1.89 0.039 15. BD ( 2) C 1- C 6 109. RY ( 5) C 5 0.92 1.20 0.030 16. BD ( 1) C 1- H 20 40. BD*( 1) C 1- C 6 0.61 1.10 0.023 16. BD ( 1) C 1- H 20 43. BD*( 1) C 2- C 3 2.80 1.10 0.049 16. BD ( 1) C 1- H 20 51. BD*( 1) C 5- C 6 3.47 1.04 0.054 16. BD ( 1) C 1- H 20 75. RY ( 1) C 2 0.87 1.76 0.035 16. BD ( 1) C 1- H 20 115. RY ( 1) C 6 0.88 1.76 0.035 17. BD ( 1) C 2- C 3 39. BD*( 1) C 1- C 2 1.64 1.15 0.039 17. BD ( 1) C 2- C 3 42. BD*( 1) C 1- H 20 1.66 1.07 0.038 17. BD ( 1) C 2- C 3 45. BD*( 1) C 2- H 19 1.17 1.07 0.031 17. BD ( 1) C 2- C 3 46. BD*( 1) C 3- C 4 1.82 1.14 0.041 17. BD ( 1) C 2- C 3 47. BD*( 1) C 3- H 18 1.27 1.06 0.033 17. BD ( 1) C 2- C 3 50. BD*( 1) C 4- C 11 2.40 1.15 0.047 17. BD ( 1) C 2- C 3 65. RY ( 1) C 1 0.88 1.86 0.036 17. BD ( 1) C 2- C 3 66. RY ( 2) C 1 0.83 1.30 0.029 17. BD ( 1) C 2- C 3 95. RY ( 1) C 4 2.36 1.89 0.060 18. BD ( 2) C 2- C 3 41. BD*( 2) C 1- C 6 16.68 0.29 0.062 18. BD ( 2) C 2- C 3 49. BD*( 2) C 4- C 5 18.49 0.29 0.065 18. BD ( 2) C 2- C 3 67. RY ( 3) C 1 1.58 1.32 0.041 18. BD ( 2) C 2- C 3 100. RY ( 6) C 4 0.74 1.07 0.025 19. BD ( 1) C 2- H 19 40. BD*( 1) C 1- C 6 2.80 1.10 0.049 19. BD ( 1) C 2- H 19 43. BD*( 1) C 2- C 3 0.59 1.10 0.023 19. BD ( 1) C 2- H 19 46. BD*( 1) C 3- C 4 3.58 1.04 0.054 19. BD ( 1) C 2- H 19 65. RY ( 1) C 1 0.86 1.76 0.035 19. BD ( 1) C 2- H 19 85. RY ( 1) C 3 0.88 1.77 0.035 20. BD ( 1) C 3- C 4 43. BD*( 1) C 2- C 3 1.70 1.18 0.040 20. BD ( 1) C 3- C 4 45. BD*( 1) C 2- H 19 1.98 1.05 0.041 20. BD ( 1) C 3- C 4 47. BD*( 1) C 3- H 18 0.83 1.04 0.026 20. BD ( 1) C 3- C 4 48. BD*( 1) C 4- C 5 2.02 1.12 0.042 20. BD ( 1) C 3- C 4 50. BD*( 1) C 4- C 11 2.11 1.13 0.044 20. BD ( 1) C 3- C 4 52. BD*( 1) C 5- C 8 2.04 1.12 0.043 20. BD ( 1) C 3- C 4 59. BD*( 1) C 10- C 11 1.48 1.17 0.037 20. BD ( 1) C 3- C 4 75. RY ( 1) C 2 0.98 1.84 0.038 20. BD ( 1) C 3- C 4 76. RY ( 2) C 2 0.96 1.29 0.031 20. BD ( 1) C 3- C 4 106. RY ( 2) C 5 1.33 1.94 0.045 20. BD ( 1) C 3- C 4 156. RY ( 1) C 11 1.07 1.84 0.040 21. BD ( 1) C 3- H 18 39. BD*( 1) C 1- C 2 3.36 1.04 0.053 21. BD ( 1) C 3- H 18 43. BD*( 1) C 2- C 3 0.63 1.10 0.024 21. BD ( 1) C 3- H 18 48. BD*( 1) C 4- C 5 3.52 1.03 0.054 21. BD ( 1) C 3- H 18 75. RY ( 1) C 2 0.97 1.76 0.037 21. BD ( 1) C 3- H 18 95. RY ( 1) C 4 0.62 1.78 0.030 21. BD ( 1) C 3- H 18 96. RY ( 2) C 4 0.55 1.86 0.029 22. BD ( 1) C 4- C 5 46. BD*( 1) C 3- C 4 1.94 1.12 0.042 22. BD ( 1) C 4- C 5 47. BD*( 1) C 3- H 18 1.70 1.03 0.037 22. BD ( 1) C 4- C 5 50. BD*( 1) C 4- C 11 2.03 1.13 0.043 22. BD ( 1) C 4- C 5 51. BD*( 1) C 5- C 6 2.07 1.12 0.043 22. BD ( 1) C 4- C 5 52. BD*( 1) C 5- C 8 1.92 1.12 0.041 22. BD ( 1) C 4- C 5 53. BD*( 1) C 6- H 7 1.64 1.03 0.037 22. BD ( 1) C 4- C 5 56. BD*( 1) C 8- H 17 1.73 1.03 0.038 22. BD ( 1) C 4- C 5 62. BD*( 1) C 11- H 12 1.75 1.02 0.038 22. BD ( 1) C 4- C 5 85. RY ( 1) C 3 0.73 1.84 0.033 22. BD ( 1) C 4- C 5 115. RY ( 1) C 6 0.72 1.84 0.032 22. BD ( 1) C 4- C 5 126. RY ( 1) C 8 0.67 1.84 0.031 22. BD ( 1) C 4- C 5 156. RY ( 1) C 11 0.69 1.83 0.032 23. BD ( 2) C 4- C 5 41. BD*( 2) C 1- C 6 20.02 0.27 0.066 23. BD ( 2) C 4- C 5 44. BD*( 2) C 2- C 3 17.52 0.27 0.062 23. BD ( 2) C 4- C 5 55. BD*( 2) C 8- C 9 20.76 0.27 0.066 23. BD ( 2) C 4- C 5 60. BD*( 2) C 10- C 11 16.36 0.27 0.059 23. BD ( 2) C 4- C 5 87. RY ( 3) C 3 1.42 1.50 0.041 23. BD ( 2) C 4- C 5 100. RY ( 6) C 4 0.67 1.05 0.024 23. BD ( 2) C 4- C 5 109. RY ( 5) C 5 0.76 1.17 0.027 23. BD ( 2) C 4- C 5 117. RY ( 3) C 6 0.88 2.04 0.038 23. BD ( 2) C 4- C 5 118. RY ( 4) C 6 0.59 1.04 0.022 23. BD ( 2) C 4- C 5 128. RY ( 3) C 8 0.81 2.07 0.036 23. BD ( 2) C 4- C 5 129. RY ( 4) C 8 0.70 1.00 0.024 23. BD ( 2) C 4- C 5 158. RY ( 3) C 11 1.88 0.98 0.038 24. BD ( 1) C 4- C 11 43. BD*( 1) C 2- C 3 1.29 1.19 0.035 24. BD ( 1) C 4- C 11 46. BD*( 1) C 3- C 4 2.00 1.13 0.042 24. BD ( 1) C 4- C 11 48. BD*( 1) C 4- C 5 2.16 1.12 0.044 24. BD ( 1) C 4- C 11 51. BD*( 1) C 5- C 6 1.99 1.13 0.042 24. BD ( 1) C 4- C 11 59. BD*( 1) C 10- C 11 2.04 1.17 0.044 24. BD ( 1) C 4- C 11 61. BD*( 1) C 10- N 13 3.40 1.01 0.052 24. BD ( 1) C 4- C 11 62. BD*( 1) C 11- H 12 1.06 1.03 0.029 24. BD ( 1) C 4- C 11 85. RY ( 1) C 3 1.18 1.85 0.042 24. BD ( 1) C 4- C 11 106. RY ( 2) C 5 1.11 1.94 0.042 24. BD ( 1) C 4- C 11 146. RY ( 1) C 10 1.07 1.63 0.037 24. BD ( 1) C 4- C 11 147. RY ( 2) C 10 1.09 1.80 0.040 25. BD ( 1) C 5- C 6 40. BD*( 1) C 1- C 6 1.74 1.18 0.041 25. BD ( 1) C 5- C 6 42. BD*( 1) C 1- H 20 2.03 1.05 0.041 25. BD ( 1) C 5- C 6 48. BD*( 1) C 4- C 5 2.17 1.12 0.044 25. BD ( 1) C 5- C 6 50. BD*( 1) C 4- C 11 1.96 1.13 0.042 25. BD ( 1) C 5- C 6 52. BD*( 1) C 5- C 8 2.09 1.13 0.043 25. BD ( 1) C 5- C 6 53. BD*( 1) C 6- H 7 0.83 1.04 0.026 25. BD ( 1) C 5- C 6 54. BD*( 1) C 8- C 9 1.32 1.19 0.035 25. BD ( 1) C 5- C 6 65. RY ( 1) C 1 0.98 1.85 0.038 25. BD ( 1) C 5- C 6 66. RY ( 2) C 1 0.95 1.28 0.031 25. BD ( 1) C 5- C 6 96. RY ( 2) C 4 1.34 1.95 0.046 25. BD ( 1) C 5- C 6 126. RY ( 1) C 8 1.12 1.85 0.041 26. BD ( 1) C 5- C 8 40. BD*( 1) C 1- C 6 1.32 1.19 0.035 26. BD ( 1) C 5- C 8 46. BD*( 1) C 3- C 4 2.01 1.13 0.043 26. BD ( 1) C 5- C 8 48. BD*( 1) C 4- C 5 2.00 1.12 0.042 26. BD ( 1) C 5- C 8 51. BD*( 1) C 5- C 6 2.08 1.13 0.043 26. BD ( 1) C 5- C 8 54. BD*( 1) C 8- C 9 1.78 1.19 0.041 26. BD ( 1) C 5- C 8 56. BD*( 1) C 8- H 17 0.85 1.04 0.027 26. BD ( 1) C 5- C 8 58. BD*( 1) C 9- H 16 2.13 1.03 0.042 26. BD ( 1) C 5- C 8 96. RY ( 2) C 4 1.33 1.95 0.045 26. BD ( 1) C 5- C 8 115. RY ( 1) C 6 1.19 1.85 0.042 26. BD ( 1) C 5- C 8 136. RY ( 1) C 9 0.80 1.83 0.034 26. BD ( 1) C 5- C 8 137. RY ( 2) C 9 1.24 1.34 0.036 27. BD ( 1) C 6- H 7 39. BD*( 1) C 1- C 2 3.29 1.04 0.052 27. BD ( 1) C 6- H 7 40. BD*( 1) C 1- C 6 0.61 1.10 0.023 27. BD ( 1) C 6- H 7 48. BD*( 1) C 4- C 5 3.72 1.03 0.055 27. BD ( 1) C 6- H 7 65. RY ( 1) C 1 0.97 1.76 0.037 27. BD ( 1) C 6- H 7 105. RY ( 1) C 5 0.86 1.80 0.035 28. BD ( 1) C 8- C 9 51. BD*( 1) C 5- C 6 2.35 1.16 0.047 28. BD ( 1) C 8- C 9 52. BD*( 1) C 5- C 8 1.90 1.15 0.042 28. BD ( 1) C 8- C 9 56. BD*( 1) C 8- H 17 1.23 1.06 0.032 28. BD ( 1) C 8- C 9 57. BD*( 1) C 9- C 10 1.84 1.13 0.041 28. BD ( 1) C 8- C 9 58. BD*( 1) C 9- H 16 1.39 1.06 0.034 28. BD ( 1) C 8- C 9 61. BD*( 1) C 10- N 13 2.65 1.03 0.047 28. BD ( 1) C 8- C 9 105. RY ( 1) C 5 1.64 1.91 0.050 28. BD ( 1) C 8- C 9 106. RY ( 2) C 5 0.82 1.97 0.036 28. BD ( 1) C 8- C 9 146. RY ( 1) C 10 1.47 1.66 0.044 28. BD ( 1) C 8- C 9 147. RY ( 2) C 10 0.58 1.83 0.029 28. BD ( 1) C 8- C 9 179. RY ( 1) H 16 0.51 1.17 0.022 29. BD ( 2) C 8- C 9 49. BD*( 2) C 4- C 5 15.42 0.30 0.060 29. BD ( 2) C 8- C 9 60. BD*( 2) C 10- C 11 19.26 0.30 0.067 29. BD ( 2) C 8- C 9 109. RY ( 5) C 5 0.69 1.20 0.026 29. BD ( 2) C 8- C 9 149. RY ( 4) C 10 0.79 1.47 0.030 30. BD ( 1) C 8- H 17 48. BD*( 1) C 4- C 5 3.53 1.04 0.054 30. BD ( 1) C 8- H 17 54. BD*( 1) C 8- C 9 0.65 1.10 0.024 30. BD ( 1) C 8- H 17 57. BD*( 1) C 9- C 10 3.64 1.02 0.054 30. BD ( 1) C 8- H 17 106. RY ( 2) C 5 0.90 1.86 0.037 30. BD ( 1) C 8- H 17 136. RY ( 1) C 9 0.88 1.74 0.035 31. BD ( 1) C 9- C 10 54. BD*( 1) C 8- C 9 1.69 1.20 0.040 31. BD ( 1) C 9- C 10 56. BD*( 1) C 8- H 17 2.03 1.05 0.041 31. BD ( 1) C 9- C 10 58. BD*( 1) C 9- H 16 0.77 1.04 0.025 31. BD ( 1) C 9- C 10 59. BD*( 1) C 10- C 11 2.23 1.18 0.046 31. BD ( 1) C 9- C 10 61. BD*( 1) C 10- N 13 0.50 1.02 0.020 31. BD ( 1) C 9- C 10 62. BD*( 1) C 11- H 12 2.10 1.04 0.042 31. BD ( 1) C 9- C 10 64. BD*( 1) N 13- H 15 1.63 1.04 0.037 31. BD ( 1) C 9- C 10 126. RY ( 1) C 8 0.95 1.87 0.038 31. BD ( 1) C 9- C 10 127. RY ( 2) C 8 1.16 1.35 0.035 31. BD ( 1) C 9- C 10 156. RY ( 1) C 11 0.69 1.86 0.032 32. BD ( 1) C 9- H 16 52. BD*( 1) C 5- C 8 3.49 1.05 0.054 32. BD ( 1) C 9- H 16 54. BD*( 1) C 8- C 9 0.74 1.11 0.026 32. BD ( 1) C 9- H 16 59. BD*( 1) C 10- C 11 3.18 1.09 0.053 32. BD ( 1) C 9- H 16 61. BD*( 1) C 10- N 13 0.73 0.93 0.023 32. BD ( 1) C 9- H 16 126. RY ( 1) C 8 0.97 1.77 0.037 32. BD ( 1) C 9- H 16 147. RY ( 2) C 10 0.88 1.72 0.035 33. BD ( 1) C 10- C 11 46. BD*( 1) C 3- C 4 2.23 1.15 0.045 33. BD ( 1) C 10- C 11 50. BD*( 1) C 4- C 11 1.97 1.16 0.043 33. BD ( 1) C 10- C 11 57. BD*( 1) C 9- C 10 2.29 1.13 0.045 33. BD ( 1) C 10- C 11 58. BD*( 1) C 9- H 16 1.56 1.06 0.036 33. BD ( 1) C 10- C 11 61. BD*( 1) C 10- N 13 0.84 1.04 0.026 33. BD ( 1) C 10- C 11 62. BD*( 1) C 11- H 12 1.23 1.06 0.032 33. BD ( 1) C 10- C 11 63. BD*( 1) N 13- H 14 1.37 1.05 0.034 33. BD ( 1) C 10- C 11 95. RY ( 1) C 4 2.38 1.90 0.060 33. BD ( 1) C 10- C 11 136. RY ( 1) C 9 0.73 1.86 0.033 33. BD ( 1) C 10- C 11 168. RY ( 2) N 13 0.54 1.73 0.027 34. BD ( 2) C 10- C 11 49. BD*( 2) C 4- C 5 21.08 0.29 0.070 34. BD ( 2) C 10- C 11 55. BD*( 2) C 8- C 9 14.73 0.29 0.059 34. BD ( 2) C 10- C 11 60. BD*( 2) C 10- C 11 0.73 0.29 0.013 34. BD ( 2) C 10- C 11 63. BD*( 1) N 13- H 14 0.88 0.70 0.022 34. BD ( 2) C 10- C 11 100. RY ( 6) C 4 1.06 1.07 0.030 34. BD ( 2) C 10- C 11 138. RY ( 3) C 9 1.53 1.22 0.039 34. BD ( 2) C 10- C 11 167. RY ( 1) N 13 1.19 1.15 0.033 35. BD ( 1) C 10- N 13 50. BD*( 1) C 4- C 11 1.34 1.26 0.037 35. BD ( 1) C 10- N 13 54. BD*( 1) C 8- C 9 1.07 1.31 0.033 35. BD ( 1) C 10- N 13 57. BD*( 1) C 9- C 10 0.72 1.23 0.027 35. BD ( 1) C 10- N 13 59. BD*( 1) C 10- C 11 1.17 1.29 0.035 35. BD ( 1) C 10- N 13 136. RY ( 1) C 9 0.60 1.95 0.030 35. BD ( 1) C 10- N 13 156. RY ( 1) C 11 0.55 1.97 0.029 36. BD ( 1) C 11- H 12 48. BD*( 1) C 4- C 5 3.60 1.03 0.054 36. BD ( 1) C 11- H 12 50. BD*( 1) C 4- C 11 0.59 1.05 0.022 36. BD ( 1) C 11- H 12 57. BD*( 1) C 9- C 10 3.82 1.02 0.056 36. BD ( 1) C 11- H 12 59. BD*( 1) C 10- C 11 0.59 1.08 0.023 36. BD ( 1) C 11- H 12 61. BD*( 1) C 10- N 13 0.78 0.92 0.024 36. BD ( 1) C 11- H 12 96. RY ( 2) C 4 0.76 1.86 0.034 36. BD ( 1) C 11- H 12 147. RY ( 2) C 10 1.03 1.71 0.038 37. BD ( 1) N 13- H 14 59. BD*( 1) C 10- C 11 3.45 1.20 0.058 37. BD ( 1) N 13- H 14 60. BD*( 2) C 10- C 11 1.10 0.65 0.024 37. BD ( 1) N 13- H 14 146. RY ( 1) C 10 0.80 1.67 0.033 38. BD ( 1) N 13- H 15 57. BD*( 1) C 9- C 10 3.71 1.14 0.058 38. BD ( 1) N 13- H 15 146. RY ( 1) C 10 1.10 1.67 0.038 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C10H9N) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.17881 2. CR ( 1) C 2 2.00000 -10.18185 3. CR ( 1) C 3 2.00000 -10.17930 4. CR ( 1) C 4 2.00000 -10.18980 5. CR ( 1) C 5 2.00000 -10.18474 6. CR ( 1) C 6 2.00000 -10.18174 7. CR ( 1) C 8 2.00000 -10.18713 8. CR ( 1) C 9 2.00000 -10.18551 9. CR ( 1) C 10 2.00000 -10.22638 10. CR ( 1) C 11 2.00000 -10.17540 11. CR ( 1) N 13 2.00000 -14.34163 12. LP ( 1) N 13 1.85002 -0.27483 60(v),148(v) 13. BD ( 1) C 1- C 2 1.98032 -0.56124 53(v),47(v),43(g),40(g) 116(v),86(v),42(g),45(g) 85(v),115(v) 14. BD ( 1) C 1- C 6 1.98164 -0.57783 105(v),52(v),51(g),45(v) 39(g),53(g),42(g),75(v) 76(v) 15. BD ( 2) C 1- C 6 1.74797 -0.23791 44(v),49(v),77(v),109(v) 16. BD ( 1) C 1- H 20 1.98343 -0.47287 51(v),43(v),115(v),75(v) 40(g) 17. BD ( 1) C 2- C 3 1.98182 -0.57857 50(v),95(v),46(g),42(v) 39(g),47(g),45(g),65(v) 66(v) 18. BD ( 2) C 2- C 3 1.75143 -0.23844 49(v),41(v),67(v),100(v) 19. BD ( 1) C 2- H 19 1.98319 -0.47359 46(v),40(v),85(v),65(v) 43(g) 20. BD ( 1) C 3- C 4 1.97592 -0.55855 50(g),52(v),48(g),45(v) 43(g),59(v),106(v),156(v) 75(v),76(v),47(g) 21. BD ( 1) C 3- H 18 1.98249 -0.47182 48(v),39(v),75(v),43(g) 95(v),96(v) 22. BD ( 1) C 4- C 5 1.96632 -0.55046 51(g),50(g),46(g),52(g) 62(v),56(v),47(v),53(v) 85(v),115(v),156(v),126(v) 23. BD ( 2) C 4- C 5 1.53321 -0.21665 55(v),41(v),44(v),60(v) 158(v),87(v),117(v),128(v) 109(g),129(v),100(g),118(v) 24. BD ( 1) C 4- C 11 1.97403 -0.56019 61(v),48(g),59(g),46(g) 51(v),43(v),85(v),106(v) 147(v),146(v),62(g) 25. BD ( 1) C 5- C 6 1.97628 -0.56035 48(g),52(g),42(v),50(v) 40(g),96(v),54(v),126(v) 65(v),66(v),53(g) 26. BD ( 1) C 5- C 8 1.97614 -0.56145 58(v),51(g),46(v),48(g) 54(g),96(v),40(v),137(v) 115(v),56(g),136(v) 27. BD ( 1) C 6- H 7 1.98228 -0.47308 48(v),39(v),65(v),105(v) 40(g) 28. BD ( 1) C 8- C 9 1.97994 -0.58638 61(v),51(v),52(g),57(g) 105(v),146(v),58(g),56(g) 106(v),147(v),179(v) 29. BD ( 2) C 8- C 9 1.77837 -0.24630 60(v),49(v),149(v),109(v) 30. BD ( 1) C 8- H 17 1.98161 -0.47691 57(v),48(v),106(v),136(v) 54(g) 31. BD ( 1) C 9- C 10 1.97397 -0.57401 59(g),62(v),56(v),54(g) 64(v),127(v),126(v),58(g) 156(v),61(g) 32. BD ( 1) C 9- H 16 1.98166 -0.48168 52(v),59(v),126(v),147(v) 54(g),61(v) 33. BD ( 1) C 10- C 11 1.97609 -0.58833 95(v),57(g),46(v),50(g) 58(v),63(v),62(g),61(g) 136(v),168(v) 34. BD ( 2) C 10- C 11 1.72047 -0.24201 49(v),55(v),138(v),167(v) 100(v),63(v),60(g) 35. BD ( 1) C 10- N 13 1.99197 -0.68366 50(v),59(g),54(v),57(g) 136(v),156(v) 36. BD ( 1) C 11- H 12 1.98023 -0.47352 57(v),48(v),147(v),61(v) 96(v),59(g),50(g) 37. BD ( 1) N 13- H 14 1.98741 -0.59635 59(v),60(v),146(v) 38. BD ( 1) N 13- H 15 1.98902 -0.59657 57(v),146(v) ------ non-Lewis ---------------------------------- 39. BD*( 1) C 1- C 2 0.01561 0.56749 40. BD*( 1) C 1- C 6 0.01210 0.62432 41. BD*( 2) C 1- C 6 0.26730 0.05506 42. BD*( 1) C 1- H 20 0.01189 0.48833 43. BD*( 1) C 2- C 3 0.01201 0.62499 44. BD*( 2) C 2- C 3 0.26075 0.05514 45. BD*( 1) C 2- H 19 0.01185 0.48687 46. BD*( 1) C 3- C 4 0.02003 0.56632 47. BD*( 1) C 3- H 18 0.01293 0.48118 48. BD*( 1) C 4- C 5 0.03069 0.55851 49. BD*( 2) C 4- C 5 0.48047 0.05052 50. BD*( 1) C 4- C 11 0.01769 0.57464 51. BD*( 1) C 5- C 6 0.02024 0.57129 52. BD*( 1) C 5- C 8 0.02032 0.56600 53. BD*( 1) C 6- H 7 0.01297 0.48028 54. BD*( 1) C 8- C 9 0.01030 0.62682 55. BD*( 2) C 8- C 9 0.25575 0.05028 56. BD*( 1) C 8- H 17 0.01264 0.47726 57. BD*( 1) C 9- C 10 0.02339 0.54279 58. BD*( 1) C 9- H 16 0.01219 0.47068 59. BD*( 1) C 10- C 11 0.01889 0.60694 60. BD*( 2) C 10- C 11 0.34040 0.05001 61. BD*( 1) C 10- N 13 0.01687 0.44697 62. BD*( 1) C 11- H 12 0.01309 0.46961 63. BD*( 1) N 13- H 14 0.00800 0.46182 64. BD*( 1) N 13- H 15 0.00733 0.46359 65. RY ( 1) C 1 0.00456 1.28486 66. RY ( 2) C 1 0.00232 0.72459 67. RY ( 3) C 1 0.00074 1.07944 68. RY ( 4) C 1 0.00052 1.56629 69. RY ( 5) C 1 0.00014 1.52078 70. RY ( 6) C 1 0.00010 1.91615 71. RY ( 7) C 1 0.00004 4.17945 72. RY ( 8) C 1 0.00000 1.75833 73. RY ( 9) C 1 0.00000 2.17436 74. RY (10) C 1 0.00000 2.36247 75. RY ( 1) C 2 0.00460 1.28516 76. RY ( 2) C 2 0.00233 0.72743 77. RY ( 3) C 2 0.00074 1.65480 78. RY ( 4) C 2 0.00044 0.99894 79. RY ( 5) C 2 0.00014 1.48536 80. RY ( 6) C 2 0.00011 1.93279 81. RY ( 7) C 2 0.00004 4.18981 82. RY ( 8) C 2 0.00000 2.07779 83. RY ( 9) C 2 0.00000 1.83375 84. RY (10) C 2 0.00000 2.37195 85. RY ( 1) C 3 0.00462 1.29382 86. RY ( 2) C 3 0.00223 0.79211 87. RY ( 3) C 3 0.00067 1.28129 88. RY ( 4) C 3 0.00051 1.34298 89. RY ( 5) C 3 0.00019 1.12804 90. RY ( 6) C 3 0.00008 2.40622 91. RY ( 7) C 3 0.00005 3.96382 92. RY ( 8) C 3 0.00002 1.78952 93. RY ( 9) C 3 0.00000 2.34034 94. RY (10) C 3 0.00000 2.37912 95. RY ( 1) C 4 0.00493 1.31206 96. RY ( 2) C 4 0.00456 1.38583 97. RY ( 3) C 4 0.00083 1.88776 98. RY ( 4) C 4 0.00061 1.88075 99. RY ( 5) C 4 0.00026 1.17363 100. RY ( 6) C 4 0.00023 0.82883 101. RY ( 7) C 4 0.00013 3.05033 102. RY ( 8) C 4 0.00003 3.37137 103. RY ( 9) C 4 0.00003 2.52127 104. RY (10) C 4 0.00000 2.40618 105. RY ( 1) C 5 0.00470 1.32354 106. RY ( 2) C 5 0.00443 1.38296 107. RY ( 3) C 5 0.00063 1.82768 108. RY ( 4) C 5 0.00057 1.81220 109. RY ( 5) C 5 0.00040 0.95735 110. RY ( 6) C 5 0.00022 1.13573 111. RY ( 7) C 5 0.00013 3.10820 112. RY ( 8) C 5 0.00003 2.91124 113. RY ( 9) C 5 0.00003 2.94909 114. RY (10) C 5 0.00000 2.40724 115. RY ( 1) C 6 0.00464 1.28847 116. RY ( 2) C 6 0.00224 0.78850 117. RY ( 3) C 6 0.00071 1.81969 118. RY ( 4) C 6 0.00046 0.82009 119. RY ( 5) C 6 0.00018 1.14882 120. RY ( 6) C 6 0.00008 2.35686 121. RY ( 7) C 6 0.00005 4.00077 122. RY ( 8) C 6 0.00001 1.77181 123. RY ( 9) C 6 0.00000 2.31346 124. RY (10) C 6 0.00000 2.39374 125. RY ( 1) H 7 0.00109 0.59108 126. RY ( 1) C 8 0.00466 1.29271 127. RY ( 2) C 8 0.00247 0.77896 128. RY ( 3) C 8 0.00076 1.85637 129. RY ( 4) C 8 0.00040 0.78086 130. RY ( 5) C 8 0.00023 1.19581 131. RY ( 6) C 8 0.00007 2.40064 132. RY ( 7) C 8 0.00005 3.93637 133. RY ( 8) C 8 0.00002 1.76582 134. RY ( 9) C 8 0.00000 2.26973 135. RY (10) C 8 0.00000 2.42100 136. RY ( 1) C 9 0.00422 1.26749 137. RY ( 2) C 9 0.00235 0.77365 138. RY ( 3) C 9 0.00073 0.98148 139. RY ( 4) C 9 0.00047 1.63164 140. RY ( 5) C 9 0.00020 1.25209 141. RY ( 6) C 9 0.00007 2.45941 142. RY ( 7) C 9 0.00003 3.77736 143. RY ( 8) C 9 0.00002 1.91307 144. RY ( 9) C 9 0.00001 2.19482 145. RY (10) C 9 0.00000 2.36990 146. RY ( 1) C 10 0.00427 1.07176 147. RY ( 2) C 10 0.00394 1.24030 148. RY ( 3) C 10 0.00190 1.82964 149. RY ( 4) C 10 0.00095 1.21872 150. RY ( 5) C 10 0.00067 1.82640 151. RY ( 6) C 10 0.00027 2.33115 152. RY ( 7) C 10 0.00016 1.00101 153. RY ( 8) C 10 0.00009 3.20246 154. RY ( 9) C 10 0.00005 2.91797 155. RY (10) C 10 0.00000 2.34663 156. RY ( 1) C 11 0.00416 1.28265 157. RY ( 2) C 11 0.00228 0.83164 158. RY ( 3) C 11 0.00080 0.76413 159. RY ( 4) C 11 0.00051 1.83860 160. RY ( 5) C 11 0.00020 1.14780 161. RY ( 6) C 11 0.00005 4.07768 162. RY ( 7) C 11 0.00004 2.33713 163. RY ( 8) C 11 0.00003 1.82742 164. RY ( 9) C 11 0.00001 2.34333 165. RY (10) C 11 0.00000 2.40887 166. RY ( 1) H 12 0.00124 0.60061 167. RY ( 1) N 13 0.00201 0.91053 168. RY ( 2) N 13 0.00165 1.14246 169. RY ( 3) N 13 0.00011 1.04392 170. RY ( 4) N 13 0.00002 2.10348 171. RY ( 5) N 13 0.00001 1.94459 172. RY ( 6) N 13 0.00001 1.92419 173. RY ( 7) N 13 0.00000 1.72816 174. RY ( 8) N 13 0.00000 2.05477 175. RY ( 9) N 13 0.00000 3.41561 176. RY (10) N 13 0.00000 2.09775 177. RY ( 1) H 14 0.00138 0.60804 178. RY ( 1) H 15 0.00135 0.60620 179. RY ( 1) H 16 0.00100 0.58480 180. RY ( 1) H 17 0.00107 0.58831 181. RY ( 1) H 18 0.00109 0.59276 182. RY ( 1) H 19 0.00081 0.58335 183. RY ( 1) H 20 0.00079 0.58311 ------------------------------- Total Lewis 73.96720 ( 97.3253%) Valence non-Lewis 1.92569 ( 2.5338%) Rydberg non-Lewis 0.10711 ( 0.1409%) ------------------------------- Total unit 1 76.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 13 1 END BOND S 1 2 D 1 6 S 1 20 D 2 3 S 2 19 S 3 4 S 3 18 D 4 5 S 4 11 S 5 6 S 5 8 S 6 7 D 8 9 S 8 17 S 9 10 S 9 16 D 10 11 S 10 13 S 11 12 S 13 14 S 13 15 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3598665 words of 99886910 available 174 candidate reference structure(s) calculated by SR LEWIS NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 22 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.38 above minimum (rhomin=2.03280) Initial loops searched 174 bonding pattern(s); 3 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 1.00 kcal/mol for reference 3 Reference 1: rho*=2.03280, f(w)=0.97723 converged after 138 iterations Reference 2: rho*=2.39186, f(w)=0.98113 converged after 140 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 3: rho*=2.38105, f(w)=0.98077 did not converge after 200 iterations Warning: reference structure has lower weight than 1 of the secondaries Multi-ref( 3): D(W)=0.03653, F(W)=0.30385 converged after 215 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.24443 2.03280 0.07608 0.97723 0.98563 0.98563 2 0.37665 2.39186 0.09287 0.98113 0.98791 0.98791 3 0.37892 2.38105 0.09164 0.98077 0.98758 0.98758 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 2. C 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 2 0 1 0 0 0 0 0 1 0 0 0 0 0 0 5. C 0 0 0 1 0 2 0 1 0 0 0 0 0 0 0 0 0 6. C 1 0 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 8. C 0 0 0 0 1 0 0 0 2 0 0 0 0 0 0 0 1 9. C 0 0 0 0 0 0 0 2 0 1 0 0 0 0 0 1 0 10. C 0 0 0 0 0 0 0 0 1 0 2 0 1 0 0 0 0 11. C 0 0 0 1 0 0 0 0 0 2 0 1 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 13. N 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 0 0 14. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 16. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 17. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 18. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 ---- --- --- --- 1. C 0 0 1 2. C 0 1 0 3. C 1 0 0 4. C 0 0 0 5. C 0 0 0 6. C 0 0 0 7. H 0 0 0 8. C 0 0 0 9. C 0 0 0 10. C 0 0 0 11. C 0 0 0 12. H 0 0 0 13. N 0 0 0 14. H 0 0 0 15. H 0 0 0 16. H 0 0 0 17. H 0 0 0 18. H 0 0 0 19. H 0 0 0 20. H 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 20.70 2* 18.15 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11) 3* 17.07 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6) 4 2.90 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), ( C 10- C 11), C 10- N 13, C 9, ( N 13) 5 2.89 ( C 10- C 11), C 10- N 13, C 11, ( N 13) 6 2.57 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), ( C 10- C 11), C 5 7 2.05 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11 8 1.87 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 10- C 11), C 10- N 13, C 11, ( N 13) 9 1.67 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 10 1.51 ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 8 11 1.33 ( C 1- C 2), C 1- C 6, ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 2 12 1.31 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 1 13 1.27 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 4 14 1.25 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 8 15 0.89 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6 16 0.72 ( C 1- C 2), C 1- C 6, ( C 5- C 6), C 2 17 0.64 ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9 18 0.55 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9 19 0.45 ( C 3- C 4), C 4- C 11, ( C 10- C 11), C 3 20 0.44 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 3 21 0.35 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 8 22 0.31 ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 3 23 0.29 ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 6 24 0.23 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- N 13), N 13 25 0.23 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 9- C 10, ( C 9- H 16), ( C 10- C 11), C 5 26 0.22 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 27 0.21 ( C 4- C 11), C 10- C 11, ( C 10- N 13), N 13 28 0.21 ( C 1- C 2), C 1- C 6, ( C 5- C 6), C 5 29 0.21 ( C 10- C 11), C 10- N 13, ( N 13- H 14), C 11 30 0.20 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 10- C 11), C 10- N 13, ( N 13- H 14), C 11 31 0.19 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 10- C 11), C 10- N 13, ( N 13- H 14), H 14 32 0.19 ( C 10- C 11), C 10- N 13, ( N 13- H 14), H 14 33 0.18 ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 2- H 19), ( C 3- C 4), ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 4 34 0.18 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), ( C 10- C 11), C 10- N 13, ( N 13- H 15), H 15 35 0.18 ( C 1- C 2), C 1- C 6, C 1- C 6, ( C 1- H 20), C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 5 36 0.18 ( C 1- C 2), C 1- C 6, ( C 6- H 7), H 7 37 0.18 ( C 5- C 8), C 8- C 9, ( C 9- H 16), C 5 38 0.17 ( C 9- C 10), C 10- N 13, ( N 13- H 15), H 15 39 0.16 C 1- C 6, ( C 1- H 20), ( C 5- C 6), C 5 40 0.16 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 4- C 5), C 4- C 11, C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 11- H 12), C 5 41 0.16 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 6- H 7), ( C 8- C 9), C 9- C 10, ( C 10- C 11), H 7 42 0.16 ( C 9- C 10), C 10- C 11, ( C 11- H 12), C 9 43 0.16 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), ( C 10- C 11), C 10- N 13, ( N 13- H 15), C 9 44 0.15 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), ( C 11- H 12), C 9 45 0.15 ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 2- H 19), ( C 3- C 4), ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), H 19 46 0.15 C 2- C 3, ( C 2- H 19), ( C 3- C 4), C 4 47 0.15 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 6- H 7), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 2 48 0.15 ( C 8- C 9), C 9- C 10, ( C 10- N 13), N 13 49 0.15 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 50 0.15 ( C 4- C 5), C 4- C 11, ( C 11- H 12), C 5 51 0.15 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 3- C 4), ( C 3- H 18), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 1 52 0.15 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 4- C 5), ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 4, C 11 53 0.15 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- H 17), ( C 10- C 11), C 10 54 0.15 ( C 1- C 2), C 1- C 6, C 1- C 6, ( C 1- H 20), C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), H 20 55 0.15 ( C 1- C 2), C 2- C 3, ( C 3- H 18), C 1 56 0.15 C 8- C 9, ( C 8- H 17), ( C 9- C 10), C 10 57 0.15 ( C 9- C 10), C 10- N 13, ( N 13- H 15), C 9 58 0.15 C 3- C 4, ( C 3- H 18), ( C 4- C 5), H 18 59 0.14 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 4- C 11), ( C 5- C 6), C 10- C 11, ( C 10- N 13), N 13 60 0.14 ( C 5- C 8), C 8- C 9, ( C 9- H 16), H 16 61 0.14 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 4- C 5), C 4- C 11, ( C 5- C 6), C 5- C 8, C 5- C 8, ( C 8- C 9), ( C 8- H 17), C 9- C 10, ( C 10- C 11), C 4 62 0.14 C 9- C 10, ( C 9- H 16), ( C 10- C 11), C 11 63 0.14 ( C 4- C 5), C 5- C 8, ( C 8- H 17), C 4 64 0.13 C 1- C 2, ( C 1- C 6), ( C 2- H 19), C 6 65 0.13 C 2- C 3, ( C 2- H 19), ( C 3- C 4), H 19 66 0.13 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 10- C 11), C 10- N 13, ( N 13- H 14), C 11 67 0.13 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 9- C 10, ( C 9- H 16), ( C 10- C 11), H 16 68 0.13 C 1- C 6, ( C 1- H 20), ( C 5- C 6), H 20 69 0.13 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 4- C 5), C 4- C 11, C 5- C 8, ( C 6- H 7), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 4 70 0.13 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- H 18), ( C 4- C 5), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 5 71 0.12 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 72 0.12 ( C 1- C 2), C 1- C 6, ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11 73 0.12 C 3- C 4, ( C 3- H 18), ( C 4- C 5), C 5 74 0.12 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 10- C 11), C 10- N 13, ( N 13- H 14), H 14 75 0.12 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- H 18), ( C 4- C 5), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), H 18 76 0.12 C 1- C 2, ( C 1- H 20), ( C 2- C 3), C 3 77 0.12 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), ( C 8- C 9), C 9- C 10, C 9- C 10, ( C 10- C 11), ( C 10- N 13), N 13 78 0.12 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 9- C 10), C 10- N 13, ( N 13- H 15), H 15 79 0.12 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 8), C 8- C 9, ( C 9- H 16), C 5 80 0.11 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 6- H 7), H 7 81 0.11 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- H 17), ( C 10- C 11), H 17 82 0.11 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), ( C 11- H 12), C 5 83 0.11 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 6- H 7), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 6, H 7 84 0.11 ( C 4- C 5), C 5- C 8, ( C 8- H 17), H 17 85 0.10 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 9- C 10), C 10- N 13, ( N 13- H 15), C 9 86 0.10 ( C 1- C 2), C 1- C 6, C 1- C 6, ( C 1- H 20), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 5 87 0.10 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 4- C 5), C 4- C 11, ( C 5- C 6), C 5- C 8, C 5- C 8, ( C 8- C 9), ( C 8- H 17), C 9- C 10, ( C 10- C 11), H 17 88 0.10 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 6- H 7), C 2 89 0.10 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 9- C 10), C 10- C 11, ( C 11- H 12), C 9 90 0.10 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 3- C 4), ( C 3- H 18), C 4- C 5, ( C 5- C 6), C 1 91 0.10 C 8- C 9, ( C 8- H 17), ( C 9- C 10), H 17 92-277 8.84 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0396 1.3426 0.0000 0.0000 0.0000 1.6157 0.0000 0.0000 0.0000 c --- 1.3144 0.0000 0.0000 0.0000 1.5762 0.0000 0.0000 0.0000 i --- 0.0282 0.0000 0.0000 0.0000 0.0396 0.0000 0.0000 0.0000 2. C t 1.3426 0.0309 1.6246 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.3144 --- 1.5914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0282 --- 0.0332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.6246 0.0259 1.3400 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.5914 --- 1.2471 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0332 --- 0.0929 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.3400 0.0389 1.2549 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.2471 --- 1.2086 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0929 --- 0.0463 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.2549 0.0546 1.3437 0.0000 1.3113 0.0000 c 0.0000 0.0000 0.0000 1.2086 --- 1.2773 0.0000 1.2569 0.0000 i 0.0000 0.0000 0.0000 0.0463 --- 0.0664 0.0000 0.0543 0.0000 6. C t 1.6157 0.0000 0.0000 0.0000 1.3437 0.0277 0.9850 0.0000 0.0000 c 1.5762 0.0000 0.0000 0.0000 1.2773 --- 0.7534 0.0000 0.0000 i 0.0396 0.0000 0.0000 0.0000 0.0664 --- 0.2316 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9850 0.0075 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7534 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2316 --- 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 1.3113 0.0000 0.0000 0.0427 1.6123 c 0.0000 0.0000 0.0000 0.0000 1.2569 0.0000 0.0000 --- 1.5431 i 0.0000 0.0000 0.0000 0.0000 0.0543 0.0000 0.0000 --- 0.0692 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.6123 0.0563 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5431 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0692 --- 10. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.3168 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.2297 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0871 11. C t 0.0000 0.0000 0.0000 1.3163 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.2360 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0804 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9847 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7539 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2308 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9850 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7508 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2342 0.0000 18. H t 0.0000 0.0000 0.9852 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2312 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.0000 0.9857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9852 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7540 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2312 4. C t 0.0000 1.3163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.2360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9850 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7508 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2342 0.0000 9. C t 1.3168 0.0000 0.0000 0.0000 0.0000 0.0000 0.9847 0.0000 0.0000 c 1.2297 0.0000 0.0000 0.0000 0.0000 0.0000 0.7539 0.0000 0.0000 i 0.0871 0.0000 0.0000 0.0000 0.0000 0.0000 0.2308 0.0000 0.0000 10. C t 0.0090 1.5510 0.0000 1.0834 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.4513 0.0000 0.8025 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0997 0.0000 0.2808 0.0000 0.0000 0.0000 0.0000 0.0000 11. C t 1.5510 0.0923 0.9840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4513 --- 0.7584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0997 --- 0.2256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.9840 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7584 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2256 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. N t 1.0834 0.0000 0.0000 0.9328 0.9895 0.9912 0.0000 0.0000 0.0000 c 0.8025 0.0000 0.0000 --- 0.5941 0.5944 0.0000 0.0000 0.0000 i 0.2808 0.0000 0.0000 --- 0.3954 0.3968 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.9895 0.0051 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.5941 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.3954 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.9912 0.0000 0.0047 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.5944 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.3968 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0070 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0075 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 ---- ------ ------ 1. C t 0.0000 0.9857 c 0.0000 0.7508 i 0.0000 0.2349 2. C t 0.9857 0.0000 c 0.7510 0.0000 i 0.2347 0.0000 3. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 8. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 11. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 12. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 13. N t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 14. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 15. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 16. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 17. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 18. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 19. H t 0.0069 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0069 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9441 3.6414 0.3027 2. C 3.9529 3.6568 0.2961 3. C 3.9498 3.5926 0.3573 4. C 3.9113 3.6917 0.2196 5. C 3.9099 3.7429 0.1670 6. C 3.9445 3.6069 0.3376 7. H 0.9850 0.7534 0.2316 8. C 3.9086 3.5508 0.3577 9. C 3.9138 3.5267 0.3872 10. C 3.9511 3.4835 0.4676 11. C 3.8513 3.4456 0.4057 12. H 0.9840 0.7584 0.2256 13. N 3.0641 1.9911 1.0731 14. H 0.9895 0.5941 0.3954 15. H 0.9912 0.5944 0.3968 16. H 0.9847 0.7539 0.2308 17. H 0.9850 0.7508 0.2342 18. H 0.9852 0.7540 0.2312 19. H 0.9857 0.7510 0.2347 20. H 0.9857 0.7508 0.2349 $NRTSTR STR ! Wgt = 20.70% LONE 13 1 END BOND D 1 2 S 1 6 S 1 20 S 2 3 S 2 19 D 3 4 S 3 18 S 4 5 S 4 11 D 5 6 S 5 8 S 6 7 D 8 9 S 8 17 S 9 10 S 9 16 D 10 11 S 10 13 S 11 12 S 13 14 S 13 15 END END STR ! Wgt = 18.15% LONE 13 1 END BOND S 1 2 D 1 6 S 1 20 D 2 3 S 2 19 S 3 4 S 3 18 S 4 5 D 4 11 S 5 6 D 5 8 S 6 7 S 8 9 S 8 17 D 9 10 S 9 16 S 10 11 S 10 13 S 11 12 S 13 14 S 13 15 END END STR ! Wgt = 17.07% LONE 13 1 END BOND S 1 2 D 1 6 S 1 20 D 2 3 S 2 19 S 3 4 S 3 18 D 4 5 S 4 11 S 5 6 S 5 8 S 6 7 D 8 9 S 8 17 S 9 10 S 9 16 D 10 11 S 10 13 S 11 12 S 13 14 S 13 15 END END $END Maximum scratch memory used by NBO was 3897564 words (29.74 MB) Maximum scratch memory used by G09NBO was 187068 words (1.43 MB) Read Unf file /scratch/webmo-13362/379128/Gau-5379.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C10H9N naphthyl amine NAtoms= 20 NBasis= 183 NBsUse= 183 ICharg= 0 Multip= 1 NE= 76 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 20 LenBuf= 4000 N= 20 0 0 0 0 Recovered energy= -441.246179609 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C10H9N1\BESSELMAN\21-May-2019\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C10H9N naphthyl amine\\0,1\C\C,1,1.41644173\C,2,1.37713093,1,120.5787 273\C,3,1.422372305,2,120.9558514,1,0.02935848,0\C,4,1.433499926,3,118 .3387316,2,-0.05812243,0\C,5,1.418817418,4,119.3194885,3,0.04485821,0\ H,6,1.087990478,5,118.6409738,4,179.9632171,0\C,5,1.421082641,4,118.12 44774,3,-179.9182153,0\C,8,1.372529157,5,121.3727552,4,-0.07245255,0\C ,9,1.425857305,8,120.7989574,5,0.23745856,0\C,4,1.417354624,3,122.2519 309,2,-179.7260238,0\H,11,1.088605806,4,118.8115917,3,-0.21726479,0\N, 10,1.398418621,11,121.8814708,4,176.8270336,0\H,13,1.012737256,10,114. 8106345,11,152.9247579,0\H,13,1.012799268,10,114.7312927,11,22.2155616 4,0\H,9,1.087918702,10,118.9565738,11,179.4602724,0\H,8,1.087705227,9, 119.8080165,10,-179.8277983,0\H,3,1.087755327,2,120.3129192,1,179.9640 607,0\H,2,1.087040112,1,119.5492187,6,179.9890624,0\H,1,1.086528487,2, 119.8110529,3,-179.973122,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-44 1.2461796\RMSD=4.833e-09\Dipole=0.6088716,-0.4478158,0.1907383\Quadrup ole=4.9563393,-7.5289509,2.5726116,-3.4055027,1.3415413,-1.2636123\PG= C01 [X(C10H9N1)]\\@ FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 20:07:33 2019.