Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/608913/Gau-5208.inp" -scrdir="/scratch/webmo-5066/608913/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5209. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 3-Mar-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------- C9H10O2NCl ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 C 10 B10 1 A9 2 D8 0 C 11 B11 10 A10 1 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 H 15 B15 14 A14 13 D13 0 H 14 B16 13 A15 12 D14 0 N 13 B17 14 A16 15 D15 0 O 18 B18 13 A17 14 D16 0 O 18 B19 13 A18 14 D17 0 H 12 B20 13 A19 14 D18 0 H 11 B21 12 A20 13 D19 0 Cl 1 B22 2 A21 3 D20 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.54 B6 1.09 B7 1.09 B8 1.09 B9 1.54 B10 1.4245 B11 1.4245 B12 1.4245 B13 1.4245 B14 1.4245 B15 1.09 B16 1.09 B17 1.52 B18 1.258 B19 1.48 B20 1.09 B21 1.09 B22 1.76 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 120. A17 120. A18 120. A19 120. A20 120. A21 109.47122 D1 120. D2 -120. D3 180. D4 180. D5 -60. D6 60. D7 -60. D8 164.19323 D9 -180. D10 0. D11 0. D12 0. D13 -180. D14 180. D15 -180. D16 180. D17 0. D18 180. D19 -180. D20 60. 9 tetrahedral angles replaced. 9 tetrahedral angles replaced. 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 1.540000 3 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 6 0 -1.451926 -0.000000 -0.513333 7 1 0 -1.451926 -0.000000 -1.603333 8 1 0 -1.965757 -0.889981 -0.150000 9 1 0 -1.965757 0.889981 -0.150000 10 6 0 0.725963 1.257405 -0.513333 11 6 0 1.154906 1.328276 -1.869868 12 6 0 1.826422 2.491376 -2.344701 13 6 0 2.068994 3.583603 -1.463000 14 6 0 1.640052 3.512732 -0.106466 15 6 0 0.968536 2.349633 0.368368 16 1 0 0.640317 2.295403 1.406362 17 1 0 1.825664 4.348484 0.568195 18 7 0 2.785529 4.824678 -1.969667 19 8 0 3.164336 4.887266 -3.167645 20 8 0 3.037553 5.959461 -1.053614 21 1 0 2.154640 2.545605 -3.382695 22 1 0 0.969294 0.492524 -2.544528 23 17 0 0.829672 -1.437034 -0.586667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 C 1.540000 2.514809 3.462461 2.740870 2.740870 7 H 2.163046 3.462461 4.294772 3.737486 3.737486 8 H 2.163046 2.740870 3.737486 3.080996 2.514809 9 H 2.163046 2.740870 3.737486 2.514809 3.080995 10 C 1.540000 2.514809 2.740870 2.740870 3.462461 11 C 2.567982 3.837359 4.002194 4.148955 4.684271 12 C 3.878194 4.963232 4.989065 5.107547 5.912373 13 C 4.389000 5.112823 5.025812 5.025812 6.165724 14 C 3.878194 4.211877 4.093116 3.944277 5.297394 15 C 2.567982 2.798492 2.807203 2.585365 3.879256 16 H 2.767081 2.386785 2.380314 1.885272 3.424283 17 H 4.750285 4.815264 4.618302 4.383728 5.890445 18 N 5.909000 6.584410 6.431776 6.431776 7.651355 19 O 6.628150 7.487344 7.359726 7.431152 8.521756 20 O 6.771411 7.174171 6.949703 6.859700 8.262610 21 H 4.750285 5.946050 5.974302 6.148490 6.845881 22 H 2.767081 4.226758 4.475429 4.705434 4.888195 23 Cl 1.760000 2.697431 2.881730 3.663345 2.881730 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 1.090000 1.779963 0.000000 9 H 1.090000 1.779963 1.779963 0.000000 10 C 2.514809 2.740870 3.462461 2.740870 0.000000 11 C 3.224915 2.937844 4.197278 3.590067 1.424500 12 C 4.506487 4.183795 5.534519 4.664954 2.467306 13 C 5.112823 5.025812 6.165724 5.025812 2.849000 14 C 4.697356 4.913270 5.691014 4.458988 2.467306 15 C 3.486661 3.907303 4.401577 3.318036 1.424500 16 H 3.651244 4.324884 4.400063 3.345010 2.184034 17 H 5.551721 5.862375 6.506319 5.181883 3.454536 18 N 6.584410 6.431776 7.651356 6.431776 4.369000 19 O 7.227767 6.902341 8.294614 7.169541 5.115362 20 O 7.480808 7.481496 8.530210 7.179781 5.267322 21 H 5.265042 4.759575 6.263485 5.492639 3.454536 22 H 3.198537 2.643999 4.032321 3.808708 2.184034 23 Cl 2.697431 2.881730 2.881730 3.663345 2.697431 11 12 13 14 15 11 C 0.000000 12 C 1.424500 0.000000 13 C 2.467306 1.424500 0.000000 14 C 2.849000 2.467306 1.424500 0.000000 15 C 2.467306 2.849000 2.467306 1.424500 0.000000 16 H 3.454536 3.939000 3.454536 2.184034 1.090000 17 H 3.939000 3.454536 2.184034 1.090000 2.184034 18 N 3.859238 2.550459 1.520000 2.550459 3.859238 19 O 4.288175 2.864881 2.409382 3.685594 4.874885 20 O 5.065422 3.893759 2.598153 2.972639 4.397013 21 H 2.184034 1.090000 2.184034 3.454536 3.939000 22 H 1.090000 2.184034 3.454536 3.939000 3.454536 23 Cl 3.065831 4.417759 5.245063 5.038600 3.907713 16 17 18 19 20 16 H 0.000000 17 H 2.514500 0.000000 18 N 4.732519 2.754786 0.000000 19 O 5.831806 4.004851 1.258000 0.000000 20 O 5.022304 2.587312 1.480000 2.373774 0.000000 21 H 5.029000 4.355242 2.754786 2.559123 4.225940 22 H 4.355242 5.029000 4.732519 4.951792 6.032240 23 Cl 4.235458 5.983136 6.704260 7.218648 7.733105 21 22 23 21 H 0.000000 22 H 2.514500 0.000000 23 Cl 5.043286 2.752438 0.000000 Stoichiometry C9H10ClNO2 Framework group C1[X(C9H10ClNO2)] Deg. of freedom 63 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 2.345518 0.245615 0.162030 2 6 0 2.791054 1.609893 -0.396401 3 1 0 2.455209 1.707115 -1.428804 4 1 0 2.355115 2.408229 0.204196 5 1 0 3.878186 1.679959 -0.359848 6 6 0 2.820015 0.108255 1.620654 7 1 0 2.504668 -0.857370 2.015908 8 1 0 3.907146 0.178321 1.657208 9 1 0 2.384075 0.906591 2.221251 10 6 0 0.809571 0.146623 0.110386 11 6 0 0.172415 -1.119895 0.248818 12 6 0 -1.248336 -1.211464 0.201047 13 6 0 -2.031931 -0.036513 0.014844 14 6 0 -1.394775 1.230005 -0.123588 15 6 0 0.025976 1.321573 -0.075817 16 1 0 0.513516 2.290689 -0.181742 17 1 0 -1.994366 2.129054 -0.266067 18 7 0 -3.547931 -0.134220 -0.036129 19 8 0 -4.110614 -1.252704 0.086122 20 8 0 -4.362055 1.086507 -0.229587 21 1 0 -1.735876 -2.180579 0.306972 22 1 0 0.772006 -2.018945 0.391297 23 17 0 3.049420 -1.043441 -0.807741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7366938 0.3227561 0.2954354 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 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 **** 4 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 **** 5 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 **** 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 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 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 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 **** 19 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 20 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 428 primitive gaussians, 219 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 849.0693646229 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 219 RedAO= T EigKep= 4.98D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1014.23011330 A.U. after 18 cycles NFock= 18 Conv=0.36D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54932 -19.21214 -19.17074 -14.56341 -10.28111 Alpha occ. eigenvalues -- -10.28031 -10.24497 -10.24094 -10.23961 -10.23276 Alpha occ. eigenvalues -- -10.23226 -10.20638 -10.20580 -9.46688 -7.23061 Alpha occ. eigenvalues -- -7.22099 -7.22088 -1.15918 -0.94804 -0.91153 Alpha occ. eigenvalues -- -0.87717 -0.80925 -0.78007 -0.76993 -0.72135 Alpha occ. eigenvalues -- -0.71023 -0.63980 -0.62491 -0.58010 -0.54909 Alpha occ. eigenvalues -- -0.50897 -0.50512 -0.48615 -0.48459 -0.47830 Alpha occ. eigenvalues -- -0.46806 -0.45531 -0.44612 -0.43689 -0.41522 Alpha occ. eigenvalues -- -0.40148 -0.38964 -0.38063 -0.37471 -0.37246 Alpha occ. eigenvalues -- -0.31599 -0.31028 -0.30799 -0.28905 -0.28363 Alpha occ. eigenvalues -- -0.27318 -0.27028 Alpha virt. eigenvalues -- -0.12023 -0.04298 -0.02745 0.03013 0.03421 Alpha virt. eigenvalues -- 0.07426 0.09879 0.10912 0.11534 0.12652 Alpha virt. eigenvalues -- 0.13869 0.14083 0.14713 0.15985 0.16964 Alpha virt. eigenvalues -- 0.17630 0.18633 0.19099 0.20912 0.21446 Alpha virt. eigenvalues -- 0.23459 0.26428 0.29171 0.31845 0.32515 Alpha virt. eigenvalues -- 0.37195 0.41990 0.43544 0.45974 0.46621 Alpha virt. eigenvalues -- 0.47713 0.48486 0.49149 0.50165 0.50838 Alpha virt. eigenvalues -- 0.52978 0.53724 0.54324 0.55569 0.56570 Alpha virt. eigenvalues -- 0.57322 0.58497 0.59394 0.60855 0.62829 Alpha virt. eigenvalues -- 0.66075 0.66809 0.68561 0.70033 0.71815 Alpha virt. eigenvalues -- 0.72865 0.75949 0.77477 0.78193 0.78658 Alpha virt. eigenvalues -- 0.81406 0.82451 0.83820 0.84649 0.84738 Alpha virt. eigenvalues -- 0.86576 0.87689 0.87890 0.89156 0.90377 Alpha virt. eigenvalues -- 0.90974 0.93667 0.93900 0.94190 0.95005 Alpha virt. eigenvalues -- 0.95327 0.96640 0.97563 0.98350 0.99843 Alpha virt. eigenvalues -- 1.02715 1.04888 1.06327 1.09158 1.10023 Alpha virt. eigenvalues -- 1.11885 1.14477 1.16673 1.18423 1.22393 Alpha virt. eigenvalues -- 1.25179 1.28551 1.30510 1.35726 1.36630 Alpha virt. eigenvalues -- 1.39149 1.39911 1.41519 1.43269 1.44285 Alpha virt. eigenvalues -- 1.46223 1.47311 1.53165 1.55789 1.62861 Alpha virt. eigenvalues -- 1.65521 1.67428 1.71435 1.72522 1.74623 Alpha virt. eigenvalues -- 1.76056 1.77579 1.79088 1.82406 1.83140 Alpha virt. eigenvalues -- 1.85346 1.86638 1.88314 1.89294 1.92523 Alpha virt. eigenvalues -- 1.92914 1.94437 1.97425 1.97942 2.00304 Alpha virt. eigenvalues -- 2.05232 2.07027 2.07405 2.09310 2.11824 Alpha virt. eigenvalues -- 2.12821 2.18283 2.21799 2.22506 2.22942 Alpha virt. eigenvalues -- 2.24757 2.25950 2.28244 2.32934 2.35952 Alpha virt. eigenvalues -- 2.37328 2.38409 2.45506 2.48497 2.50775 Alpha virt. eigenvalues -- 2.54905 2.58424 2.59090 2.60663 2.67703 Alpha virt. eigenvalues -- 2.71639 2.77845 2.79145 2.82623 2.87895 Alpha virt. eigenvalues -- 2.90092 2.95885 3.09473 3.29953 3.54959 Alpha virt. eigenvalues -- 3.77308 3.86149 4.03588 4.07216 4.11231 Alpha virt. eigenvalues -- 4.15068 4.27251 4.28826 4.30398 4.37267 Alpha virt. eigenvalues -- 4.53326 4.67160 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.54932 -19.21214 -19.17074 -14.56341 -10.28111 1 1 C 1S -0.00002 0.00000 -0.00000 -0.00000 0.99340 2 2S 0.00003 0.00001 -0.00001 -0.00000 0.05053 3 2PX 0.00002 -0.00001 -0.00001 -0.00001 0.00017 4 2PY -0.00005 -0.00001 0.00001 0.00000 -0.00049 5 2PZ -0.00003 0.00001 0.00000 0.00000 -0.00038 6 3S 0.00037 0.00002 0.00016 0.00016 -0.02706 7 3PX -0.00002 0.00003 -0.00007 -0.00005 0.00194 8 3PY 0.00008 -0.00005 0.00009 0.00000 -0.00088 9 3PZ -0.00000 -0.00006 -0.00007 -0.00004 0.00012 10 4XX -0.00003 0.00000 0.00000 0.00000 -0.00849 11 4YY -0.00006 0.00001 0.00000 0.00000 -0.00835 12 4ZZ -0.00004 0.00001 -0.00000 0.00000 -0.00832 13 4XY 0.00002 0.00001 -0.00001 0.00000 0.00002 14 4XZ 0.00002 -0.00000 0.00000 -0.00000 -0.00002 15 4YZ -0.00003 0.00000 -0.00000 -0.00000 0.00003 16 2 C 1S -0.00000 0.00000 0.00000 0.00000 0.00124 17 2S 0.00001 0.00002 0.00002 0.00001 -0.00031 18 2PX 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0.00002 -0.00001 -0.00001 -0.00001 -0.00021 39 2PX -0.00000 -0.00000 0.00000 -0.00000 -0.00007 40 2PY 0.00000 -0.00000 -0.00000 -0.00000 0.00003 41 2PZ 0.00002 -0.00000 0.00000 0.00000 -0.00009 42 3S -0.00004 0.00009 0.00005 0.00004 0.00562 43 3PX 0.00003 -0.00003 -0.00001 -0.00001 -0.00076 44 3PY 0.00000 0.00000 -0.00001 0.00000 0.00023 45 3PZ 0.00007 -0.00001 -0.00003 -0.00001 -0.00213 46 4XX -0.00001 -0.00000 -0.00000 -0.00000 -0.00011 47 4YY -0.00001 -0.00000 -0.00000 -0.00000 -0.00006 48 4ZZ -0.00003 -0.00000 -0.00000 -0.00000 -0.00035 49 4XY -0.00000 0.00000 -0.00000 -0.00000 -0.00002 50 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00006 51 4YZ -0.00000 -0.00000 0.00000 -0.00000 0.00001 52 7 H 1S 0.00001 -0.00000 -0.00000 -0.00000 -0.00017 53 2S -0.00004 -0.00002 -0.00000 -0.00001 -0.00028 54 8 H 1S 0.00001 -0.00000 -0.00000 -0.00000 -0.00017 55 2S -0.00005 0.00000 0.00000 0.00000 -0.00032 56 9 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 57 2S -0.00000 -0.00002 0.00000 -0.00000 -0.00019 58 10 C 1S -0.00000 0.00000 0.00000 -0.00000 0.00279 59 2S 0.00002 0.00001 0.00002 -0.00001 -0.00012 60 2PX -0.00002 0.00001 0.00001 0.00001 -0.00021 61 2PY 0.00001 -0.00000 0.00000 0.00000 -0.00006 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 63 3S -0.00008 -0.00025 -0.00049 0.00022 0.00583 64 3PX -0.00010 -0.00007 -0.00000 -0.00032 0.00582 65 3PY -0.00027 0.00057 -0.00039 0.00007 0.00181 66 3PZ 0.00005 -0.00007 0.00006 -0.00002 -0.00021 67 4XX -0.00003 0.00001 0.00000 -0.00000 -0.00028 68 4YY -0.00001 -0.00001 -0.00000 -0.00000 -0.00009 69 4ZZ -0.00001 0.00001 0.00001 -0.00000 -0.00017 70 4XY 0.00002 -0.00002 0.00001 -0.00001 -0.00003 71 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00001 72 4YZ 0.00001 0.00000 0.00000 -0.00000 0.00001 73 11 C 1S 0.00000 0.00001 0.00000 0.00000 -0.00001 74 2S 0.00003 0.00003 0.00000 0.00002 -0.00012 75 2PX -0.00000 -0.00002 -0.00001 0.00000 -0.00008 76 2PY 0.00000 -0.00001 -0.00000 -0.00001 0.00001 77 2PZ -0.00000 0.00000 -0.00000 0.00000 -0.00002 78 3S -0.00025 -0.00025 0.00017 -0.00059 0.00104 79 3PX -0.00003 0.00064 -0.00023 0.00033 0.00032 80 3PY -0.00018 0.00068 -0.00004 -0.00004 0.00120 81 3PZ 0.00004 -0.00007 -0.00000 0.00002 0.00001 82 4XX -0.00002 -0.00003 0.00000 0.00000 -0.00004 83 4YY 0.00000 0.00002 -0.00000 0.00000 0.00013 84 4ZZ 0.00000 0.00002 0.00000 0.00000 -0.00007 85 4XY -0.00000 -0.00001 -0.00000 0.00000 -0.00004 86 4XZ 0.00001 -0.00000 0.00000 -0.00000 0.00002 87 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00002 88 12 C 1S -0.00000 0.00001 0.00001 0.00000 -0.00004 89 2S -0.00001 0.00007 0.00003 0.00004 -0.00014 90 2PX 0.00000 -0.00003 0.00000 -0.00002 -0.00005 91 2PY -0.00000 0.00001 0.00001 -0.00000 -0.00004 92 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00001 93 3S 0.00012 -0.00128 -0.00012 0.00025 0.00031 94 3PX 0.00001 0.00118 -0.00045 0.00062 0.00068 95 3PY 0.00010 -0.00154 -0.00023 0.00014 0.00003 96 3PZ -0.00002 0.00025 0.00001 0.00001 -0.00006 97 4XX 0.00001 0.00005 0.00002 -0.00004 0.00002 98 4YY -0.00000 -0.00008 -0.00001 -0.00002 -0.00003 99 4ZZ -0.00000 0.00004 0.00002 0.00001 -0.00008 100 4XY 0.00000 0.00005 -0.00000 0.00002 0.00001 101 4XZ -0.00000 -0.00001 0.00000 -0.00001 -0.00000 102 4YZ -0.00000 0.00002 0.00000 0.00001 -0.00001 103 13 C 1S 0.00000 -0.00001 -0.00001 0.00001 -0.00033 104 2S 0.00000 0.00000 -0.00002 0.00002 -0.00003 105 2PX 0.00000 -0.00001 -0.00002 -0.00022 -0.00005 106 2PY 0.00000 0.00003 0.00001 0.00001 0.00001 107 2PZ 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 108 3S -0.00003 0.00085 0.00099 -0.00055 -0.00031 109 3PX -0.00004 0.00137 0.00083 -0.00052 0.00033 110 3PY 0.00009 -0.00219 0.00110 -0.00052 -0.00042 111 3PZ -0.00001 0.00034 -0.00011 0.00004 0.00015 112 4XX -0.00000 -0.00011 -0.00007 0.00029 -0.00004 113 4YY 0.00000 -0.00001 0.00001 0.00003 0.00001 114 4ZZ 0.00000 -0.00002 -0.00001 0.00000 -0.00002 115 4XY 0.00000 -0.00006 -0.00002 0.00002 -0.00001 116 4XZ -0.00000 0.00000 -0.00000 0.00001 0.00000 117 4YZ -0.00000 -0.00000 -0.00000 -0.00000 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0.000026 -0.000230 -0.001345 0.000445 0.000001 0.000000 7 H -0.000006 0.000003 -0.000046 -0.000006 0.000000 -0.000000 8 H -0.000000 0.000003 -0.000017 -0.000018 -0.000000 0.000000 9 H -0.000010 0.000035 0.001397 -0.000176 0.000001 -0.000000 10 C -0.028290 -0.027356 0.533240 -0.041080 0.003331 0.000027 11 C -0.021738 -0.038187 -0.040583 0.004906 0.000243 0.002662 12 C 0.485825 -0.065261 -0.036662 0.000268 0.004697 -0.038758 13 C 4.826213 0.488262 -0.026093 0.002970 -0.031877 0.164758 14 C 0.488262 5.046584 0.450802 -0.035388 0.344865 -0.034152 15 C -0.026093 0.450802 5.013656 0.359200 -0.031115 0.003464 16 H 0.002970 -0.035388 0.359200 0.561643 -0.004106 -0.000052 17 H -0.031877 0.344865 -0.031115 -0.004106 0.511916 -0.006306 18 N 0.164758 -0.034152 0.003464 -0.000052 -0.006306 6.222334 19 O -0.066057 0.004488 -0.000016 0.000000 0.000142 0.246912 20 O -0.051690 0.005857 0.000649 -0.000002 0.015276 0.225167 21 H -0.031268 0.005039 0.000272 0.000011 -0.000115 -0.009104 22 H 0.002924 0.000295 0.004241 -0.000132 0.000009 -0.000050 23 Cl -0.000039 -0.000115 0.004644 0.000064 0.000003 -0.000000 19 20 21 22 23 1 C -0.000000 -0.000000 -0.000114 -0.008621 0.267164 2 C 0.000000 0.000000 0.000001 0.000263 -0.074865 3 H -0.000000 -0.000000 0.000000 0.000002 -0.000238 4 H -0.000000 0.000000 0.000000 -0.000012 0.005680 5 H 0.000000 0.000000 -0.000000 -0.000003 -0.000362 6 C -0.000000 -0.000000 -0.000000 0.000255 -0.075980 7 H 0.000000 0.000000 0.000003 0.001794 -0.000431 8 H 0.000000 0.000000 -0.000000 -0.000068 -0.000032 9 H 0.000000 0.000000 0.000000 -0.000024 0.005526 10 C -0.000007 -0.000003 0.002961 -0.039811 -0.078626 11 C 0.000622 -0.000004 -0.032560 0.364177 -0.008628 12 C 0.002453 0.002322 0.347695 -0.036344 0.000449 13 C -0.066057 -0.051690 -0.031268 0.002924 -0.000039 14 C 0.004488 0.005857 0.005039 0.000295 -0.000115 15 C -0.000016 0.000649 0.000272 0.004241 0.004644 16 H 0.000000 -0.000002 0.000011 -0.000132 0.000064 17 H 0.000142 0.015276 -0.000115 0.000009 0.000003 18 N 0.246912 0.225167 -0.009104 -0.000050 -0.000000 19 O 8.170485 -0.062967 0.013320 0.000001 0.000000 20 O -0.062967 8.238940 0.000070 0.000000 -0.000000 21 H 0.013320 0.000070 0.522665 -0.003648 0.000013 22 H 0.000001 0.000000 -0.003648 0.536044 0.006386 23 Cl 0.000000 -0.000000 0.000013 0.006386 16.984744 Mulliken charges: 1 1 C -0.167806 2 C -0.444663 3 H 0.176124 4 H 0.161265 5 H 0.169456 6 C -0.419299 7 H 0.166864 8 H 0.170151 9 H 0.163003 10 C 0.182039 11 C -0.166163 12 C -0.157304 13 C 0.285971 14 C -0.152567 15 C -0.178527 16 H 0.156491 17 H 0.193134 18 N 0.223098 19 O -0.309375 20 O -0.373615 21 H 0.184759 22 H 0.172321 23 Cl -0.035357 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.167806 2 C 0.062182 6 C 0.080719 10 C 0.182039 11 C 0.006158 12 C 0.027455 13 C 0.285971 14 C 0.040567 15 C -0.022036 18 N 0.223098 19 O -0.309375 20 O -0.373615 23 Cl -0.035357 Electronic spatial extent (au): = 3559.1707 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3694 Y= 0.9536 Z= 1.3803 Tot= 5.6254 Quadrupole moment (field-independent basis, Debye-Ang): XX= -108.5795 YY= -77.7979 ZZ= -82.9511 XY= 6.0779 XZ= 2.4546 YZ= -1.1410 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.8034 YY= 11.9783 ZZ= 6.8251 XY= 6.0779 XZ= 2.4546 YZ= -1.1410 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 115.9827 YYY= -3.0952 ZZZ= -2.9908 XYY= 2.4460 XXY= 1.2965 XXZ= 12.3598 XZZ= -5.9909 YZZ= -1.9410 YYZ= -0.4561 XYZ= -2.1880 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4152.4037 YYYY= -609.9132 ZZZZ= -286.7220 XXXY= 68.8624 XXXZ= 1.7151 YYYX= -10.9673 YYYZ= -1.4595 ZZZX= -5.2937 ZZZY= 3.1250 XXYY= -730.4612 XXZZ= -625.4493 YYZZ= -155.0005 XXYZ= 6.7559 YYXZ= -3.6329 ZZXY= -1.2143 N-N= 8.490693646229D+02 E-N=-4.079749325641D+03 KE= 1.006757790493D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.549317 136.906865 2 O -19.212136 29.033270 3 O -19.170744 29.039607 4 O -14.563410 21.970648 5 O -10.281106 15.892968 6 O -10.280306 15.884754 7 O -10.244969 15.883835 8 O -10.240940 15.882477 9 O -10.239608 15.882403 10 O -10.232756 15.882779 11 O -10.232255 15.882820 12 O -10.206383 15.881776 13 O -10.205797 15.881630 14 O -9.466876 21.545571 15 O -7.230609 20.528430 16 O -7.220992 20.549364 17 O -7.220882 20.551263 18 O -1.159177 2.505662 19 O -0.948039 2.686501 20 O -0.911528 1.848365 21 O -0.877174 1.787713 22 O -0.809247 2.100372 23 O -0.780074 1.661738 24 O -0.769931 1.888246 25 O -0.721346 1.346444 26 O -0.710227 2.013411 27 O -0.639801 1.510552 28 O -0.624914 1.860323 29 O -0.580097 1.457075 30 O -0.549086 1.936086 31 O -0.508969 1.588329 32 O -0.505120 1.759794 33 O -0.486147 1.696510 34 O -0.484587 1.283068 35 O -0.478297 1.544546 36 O -0.468063 1.584492 37 O -0.455309 1.208907 38 O -0.446122 1.323248 39 O -0.436893 1.285036 40 O -0.415222 1.170290 41 O -0.401477 1.462995 42 O -0.389638 1.221847 43 O -0.380625 1.338415 44 O -0.374708 1.444123 45 O -0.372457 1.523150 46 O -0.315994 2.124962 47 O -0.310281 2.274261 48 O -0.307986 2.420660 49 O -0.289052 2.023465 50 O -0.283628 1.167311 51 O -0.273177 1.788424 52 O -0.270280 2.462115 53 V -0.120227 2.330761 54 V -0.042984 1.365660 55 V -0.027447 1.839114 56 V 0.030127 2.017802 57 V 0.034207 2.825033 58 V 0.074260 1.283060 59 V 0.098789 1.407968 60 V 0.109120 1.341670 61 V 0.115344 1.511054 62 V 0.126521 1.103706 63 V 0.138694 1.158750 64 V 0.140834 1.369768 65 V 0.147128 1.245991 66 V 0.159849 2.235414 67 V 0.169637 1.386418 68 V 0.176296 1.135934 69 V 0.186326 1.430375 70 V 0.190991 1.470945 71 V 0.209124 1.911917 72 V 0.214463 1.700738 73 V 0.234587 2.203180 74 V 0.264275 1.629595 75 V 0.291713 1.669629 76 V 0.318448 2.192009 77 V 0.325150 2.360041 78 V 0.371946 2.202570 79 V 0.419899 2.499425 80 V 0.435441 2.410890 81 V 0.459745 2.560803 82 V 0.466211 2.285779 83 V 0.477128 2.066603 84 V 0.484856 2.049595 85 V 0.491493 2.315211 86 V 0.501650 1.959072 87 V 0.508381 2.026359 88 V 0.529784 2.046021 89 V 0.537238 2.380363 90 V 0.543241 2.267439 91 V 0.555693 2.313157 92 V 0.565700 2.247280 93 V 0.573218 2.282588 94 V 0.584969 2.149984 95 V 0.593941 2.138679 96 V 0.608546 2.405555 97 V 0.628289 2.351606 98 V 0.660752 2.752429 99 V 0.668088 2.468760 100 V 0.685609 2.526193 101 V 0.700331 2.233855 102 V 0.718152 2.237030 103 V 0.728651 2.477200 104 V 0.759486 2.299006 105 V 0.774775 2.583077 106 V 0.781926 2.634509 107 V 0.786576 2.487382 108 V 0.814060 2.603914 109 V 0.824510 2.674616 110 V 0.838205 2.506458 111 V 0.846488 2.563749 112 V 0.847377 2.566178 113 V 0.865761 2.445773 114 V 0.876888 2.425553 115 V 0.878899 2.543904 116 V 0.891564 2.603177 117 V 0.903770 2.537981 118 V 0.909737 2.481291 119 V 0.936674 2.920132 120 V 0.939002 3.060360 121 V 0.941896 2.682879 122 V 0.950052 2.524867 123 V 0.953268 2.597299 124 V 0.966398 2.625973 125 V 0.975633 2.770801 126 V 0.983505 2.653875 127 V 0.998434 3.153666 128 V 1.027145 2.589384 129 V 1.048879 2.585423 130 V 1.063266 2.578299 131 V 1.091585 2.565475 132 V 1.100228 2.609429 133 V 1.118846 2.343291 134 V 1.144772 2.960095 135 V 1.166729 2.638150 136 V 1.184233 2.495574 137 V 1.223925 2.655631 138 V 1.251793 2.653982 139 V 1.285508 2.459079 140 V 1.305096 2.805480 141 V 1.357257 2.665476 142 V 1.366296 2.600004 143 V 1.391489 2.594263 144 V 1.399113 2.660036 145 V 1.415187 2.619551 146 V 1.432692 2.676438 147 V 1.442854 2.678013 148 V 1.462229 2.717273 149 V 1.473106 2.690797 150 V 1.531649 2.731539 151 V 1.557886 2.919617 152 V 1.628612 2.887358 153 V 1.655205 3.140694 154 V 1.674285 3.109790 155 V 1.714345 2.831453 156 V 1.725220 3.099230 157 V 1.746230 3.156236 158 V 1.760562 3.150937 159 V 1.775795 3.146372 160 V 1.790880 3.281000 161 V 1.824057 2.844483 162 V 1.831402 3.275329 163 V 1.853460 3.112749 164 V 1.866378 3.150936 165 V 1.883141 3.074536 166 V 1.892939 3.137485 167 V 1.925233 3.466896 168 V 1.929145 3.389331 169 V 1.944366 3.416407 170 V 1.974253 3.450627 171 V 1.979422 3.517149 172 V 2.003043 3.293636 173 V 2.052317 3.403375 174 V 2.070274 3.525186 175 V 2.074047 3.379908 176 V 2.093100 3.362202 177 V 2.118240 3.554737 178 V 2.128209 3.358706 179 V 2.182827 3.527400 180 V 2.217993 3.517988 181 V 2.225056 3.543780 182 V 2.229421 3.604301 183 V 2.247568 3.558377 184 V 2.259501 3.737558 185 V 2.282437 3.819545 186 V 2.329340 3.877419 187 V 2.359516 3.891407 188 V 2.373280 3.727157 189 V 2.384093 3.782563 190 V 2.455058 3.834135 191 V 2.484974 4.057872 192 V 2.507751 3.853440 193 V 2.549047 4.294873 194 V 2.584244 3.992087 195 V 2.590896 3.998750 196 V 2.606635 4.057415 197 V 2.677030 4.357943 198 V 2.716390 4.482021 199 V 2.778453 4.567670 200 V 2.791454 4.479414 201 V 2.826233 4.484091 202 V 2.878952 4.633674 203 V 2.900924 4.958171 204 V 2.958848 4.684861 205 V 3.094732 4.905177 206 V 3.299526 5.149442 207 V 3.549594 9.494059 208 V 3.773083 10.046384 209 V 3.861488 9.932723 210 V 4.035879 10.163897 211 V 4.072163 10.147411 212 V 4.112314 10.458654 213 V 4.150676 10.440162 214 V 4.272511 10.358236 215 V 4.288257 10.273824 216 V 4.303982 13.705994 217 V 4.372667 10.514523 218 V 4.533258 10.646819 219 V 4.671600 10.470310 Total kinetic energy from orbitals= 1.006757790493D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C9H10O2NCl Storage needed: 145712 in NPA, 193049 in NBO ( 104854725 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99888 -10.15127 2 C 1 S Val( 2S) 0.96106 -0.29721 3 C 1 S Ryd( 3S) 0.00089 1.46739 4 C 1 S Ryd( 4S) 0.00003 4.30818 5 C 1 px Val( 2p) 1.03958 -0.15040 6 C 1 px Ryd( 3p) 0.00512 0.69616 7 C 1 py Val( 2p) 0.99825 -0.17631 8 C 1 py Ryd( 3p) 0.00759 0.86860 9 C 1 pz Val( 2p) 1.04002 -0.16455 10 C 1 pz Ryd( 3p) 0.00517 0.76069 11 C 1 dxy Ryd( 3d) 0.00107 2.05975 12 C 1 dxz Ryd( 3d) 0.00107 1.95648 13 C 1 dyz Ryd( 3d) 0.00168 2.04075 14 C 1 dx2y2 Ryd( 3d) 0.00132 2.20968 15 C 1 dz2 Ryd( 3d) 0.00112 2.18587 16 C 2 S Cor( 1S) 1.99934 -10.06846 17 C 2 S Val( 2S) 1.09627 -0.28304 18 C 2 S Ryd( 3S) 0.00072 1.32408 19 C 2 S Ryd( 4S) 0.00002 4.19457 20 C 2 px Val( 2p) 1.25132 -0.11530 21 C 2 px Ryd( 3p) 0.00309 0.78309 22 C 2 py Val( 2p) 1.09118 -0.10775 23 C 2 py Ryd( 3p) 0.00205 0.54465 24 C 2 pz Val( 2p) 1.23252 -0.11220 25 C 2 pz Ryd( 3p) 0.00260 0.66680 26 C 2 dxy Ryd( 3d) 0.00046 1.95787 27 C 2 dxz Ryd( 3d) 0.00044 1.93757 28 C 2 dyz Ryd( 3d) 0.00070 2.05689 29 C 2 dx2y2 Ryd( 3d) 0.00085 2.17308 30 C 2 dz2 Ryd( 3d) 0.00087 2.12223 31 H 3 S Val( 1S) 0.74887 0.07413 32 H 3 S Ryd( 2S) 0.00115 0.65289 33 H 4 S Val( 1S) 0.76616 0.05481 34 H 4 S Ryd( 2S) 0.00088 0.71082 35 H 5 S Val( 1S) 0.74668 0.07841 36 H 5 S Ryd( 2S) 0.00102 0.63211 37 C 6 S Cor( 1S) 1.99931 -10.06997 38 C 6 S Val( 2S) 1.10056 -0.28237 39 C 6 S Ryd( 3S) 0.00077 1.29282 40 C 6 S Ryd( 4S) 0.00002 4.19891 41 C 6 px Val( 2p) 1.23796 -0.11001 42 C 6 px Ryd( 3p) 0.00220 0.67379 43 C 6 py Val( 2p) 1.25420 -0.11075 44 C 6 py Ryd( 3p) 0.00282 0.67499 45 C 6 pz Val( 2p) 1.06700 -0.10500 46 C 6 pz Ryd( 3p) 0.00184 0.54340 47 C 6 dxy Ryd( 3d) 0.00045 1.94341 48 C 6 dxz Ryd( 3d) 0.00039 1.94255 49 C 6 dyz Ryd( 3d) 0.00076 2.08120 50 C 6 dx2y2 Ryd( 3d) 0.00103 2.15601 51 C 6 dz2 Ryd( 3d) 0.00067 2.13053 52 H 7 S Val( 1S) 0.75490 0.07327 53 H 7 S Ryd( 2S) 0.00099 0.65431 54 H 8 S Val( 1S) 0.75273 0.07387 55 H 8 S Ryd( 2S) 0.00112 0.63857 56 H 9 S Val( 1S) 0.75689 0.06602 57 H 9 S Ryd( 2S) 0.00085 0.63908 58 C 10 S Cor( 1S) 1.99899 -10.09441 59 C 10 S Val( 2S) 0.89333 -0.19365 60 C 10 S Ryd( 3S) 0.00166 1.04756 61 C 10 S Ryd( 4S) 0.00004 4.26163 62 C 10 px Val( 2p) 1.05706 -0.09286 63 C 10 px Ryd( 3p) 0.00517 1.14587 64 C 10 py Val( 2p) 1.09154 -0.09296 65 C 10 py Ryd( 3p) 0.00495 0.94995 66 C 10 pz Val( 2p) 0.95558 -0.13454 67 C 10 pz Ryd( 3p) 0.00306 0.70765 68 C 10 dxy Ryd( 3d) 0.00075 2.41658 69 C 10 dxz Ryd( 3d) 0.00052 1.91439 70 C 10 dyz Ryd( 3d) 0.00057 1.91648 71 C 10 dx2y2 Ryd( 3d) 0.00074 2.34167 72 C 10 dz2 Ryd( 3d) 0.00041 2.24280 73 C 11 S Cor( 1S) 1.99906 -10.08840 74 C 11 S Val( 2S) 0.96757 -0.21170 75 C 11 S Ryd( 3S) 0.00066 1.10349 76 C 11 S Ryd( 4S) 0.00004 4.08770 77 C 11 px Val( 2p) 1.09167 -0.08064 78 C 11 px Ryd( 3p) 0.00451 0.86677 79 C 11 py Val( 2p) 1.15647 -0.08590 80 C 11 py Ryd( 3p) 0.00479 0.94854 81 C 11 pz Val( 2p) 0.99108 -0.13695 82 C 11 pz Ryd( 3p) 0.00055 0.62131 83 C 11 dxy Ryd( 3d) 0.00083 2.30883 84 C 11 dxz Ryd( 3d) 0.00044 1.86086 85 C 11 dyz Ryd( 3d) 0.00038 1.85501 86 C 11 dx2y2 Ryd( 3d) 0.00066 2.37187 87 C 11 dz2 Ryd( 3d) 0.00043 2.24091 88 C 12 S Cor( 1S) 1.99905 -10.09862 89 C 12 S Val( 2S) 0.97887 -0.22358 90 C 12 S Ryd( 3S) 0.00066 1.13348 91 C 12 S Ryd( 4S) 0.00004 4.05522 92 C 12 px Val( 2p) 1.08287 -0.08118 93 C 12 px Ryd( 3p) 0.00463 0.79567 94 C 12 py Val( 2p) 1.17247 -0.09527 95 C 12 py Ryd( 3p) 0.00473 0.99651 96 C 12 pz Val( 2p) 0.95401 -0.13895 97 C 12 pz Ryd( 3p) 0.00060 0.60415 98 C 12 dxy Ryd( 3d) 0.00087 2.32261 99 C 12 dxz Ryd( 3d) 0.00051 1.87380 100 C 12 dyz Ryd( 3d) 0.00038 1.82229 101 C 12 dx2y2 Ryd( 3d) 0.00057 2.35052 102 C 12 dz2 Ryd( 3d) 0.00045 2.23960 103 C 13 S Cor( 1S) 1.99875 -10.15008 104 C 13 S Val( 2S) 0.89838 -0.22073 105 C 13 S Ryd( 3S) 0.00087 0.95170 106 C 13 S Ryd( 4S) 0.00005 4.13867 107 C 13 px Val( 2p) 0.84125 -0.09206 108 C 13 px Ryd( 3p) 0.00534 0.95541 109 C 13 py Val( 2p) 1.09408 -0.09925 110 C 13 py Ryd( 3p) 0.00681 1.01519 111 C 13 pz Val( 2p) 1.07517 -0.15670 112 C 13 pz Ryd( 3p) 0.00079 0.64847 113 C 13 dxy Ryd( 3d) 0.00067 2.41429 114 C 13 dxz Ryd( 3d) 0.00044 1.85207 115 C 13 dyz Ryd( 3d) 0.00063 1.89250 116 C 13 dx2y2 Ryd( 3d) 0.00147 2.32478 117 C 13 dz2 Ryd( 3d) 0.00050 2.24954 118 C 14 S Cor( 1S) 1.99906 -10.09682 119 C 14 S Val( 2S) 0.97956 -0.22160 120 C 14 S Ryd( 3S) 0.00073 1.15178 121 C 14 S Ryd( 4S) 0.00003 4.04690 122 C 14 px Val( 2p) 1.09738 -0.07867 123 C 14 px Ryd( 3p) 0.00479 0.84120 124 C 14 py Val( 2p) 1.15620 -0.09160 125 C 14 py Ryd( 3p) 0.00489 0.95218 126 C 14 pz Val( 2p) 0.93928 -0.13650 127 C 14 pz Ryd( 3p) 0.00057 0.60914 128 C 14 dxy Ryd( 3d) 0.00086 2.32195 129 C 14 dxz Ryd( 3d) 0.00050 1.85937 130 C 14 dyz Ryd( 3d) 0.00040 1.83715 131 C 14 dx2y2 Ryd( 3d) 0.00058 2.35699 132 C 14 dz2 Ryd( 3d) 0.00044 2.24489 133 C 15 S Cor( 1S) 1.99905 -10.08851 134 C 15 S Val( 2S) 0.96429 -0.21143 135 C 15 S Ryd( 3S) 0.00062 1.08340 136 C 15 S Ryd( 4S) 0.00004 4.10693 137 C 15 px Val( 2p) 1.08000 -0.08155 138 C 15 px Ryd( 3p) 0.00365 0.89625 139 C 15 py Val( 2p) 1.17037 -0.08962 140 C 15 py Ryd( 3p) 0.00471 1.00146 141 C 15 pz Val( 2p) 1.00791 -0.13995 142 C 15 pz Ryd( 3p) 0.00053 0.61728 143 C 15 dxy Ryd( 3d) 0.00080 2.32265 144 C 15 dxz Ryd( 3d) 0.00043 1.87757 145 C 15 dyz Ryd( 3d) 0.00035 1.83882 146 C 15 dx2y2 Ryd( 3d) 0.00070 2.38006 147 C 15 dz2 Ryd( 3d) 0.00044 2.23642 148 H 16 S Val( 1S) 0.74813 0.06520 149 H 16 S Ryd( 2S) 0.00080 0.63061 150 H 17 S Val( 1S) 0.72037 0.08793 151 H 17 S Ryd( 2S) 0.00164 0.57048 152 N 18 S Cor( 1S) 1.99950 -14.44268 153 N 18 S Val( 2S) 1.22627 -0.60609 154 N 18 S Ryd( 3S) 0.00361 1.31898 155 N 18 S Ryd( 4S) 0.00017 3.69262 156 N 18 px Val( 2p) 1.16310 -0.27837 157 N 18 px Ryd( 3p) 0.00866 0.93081 158 N 18 py Val( 2p) 1.00108 -0.26026 159 N 18 py Ryd( 3p) 0.01316 1.10704 160 N 18 pz Val( 2p) 1.16608 -0.30395 161 N 18 pz Ryd( 3p) 0.00142 0.74460 162 N 18 dxy Ryd( 3d) 0.00314 2.37511 163 N 18 dxz Ryd( 3d) 0.00096 1.82969 164 N 18 dyz Ryd( 3d) 0.00373 1.92963 165 N 18 dx2y2 Ryd( 3d) 0.00396 2.33882 166 N 18 dz2 Ryd( 3d) 0.00069 2.23777 167 O 19 S Cor( 1S) 1.99984 -19.00333 168 O 19 S Val( 2S) 1.76118 -0.92942 169 O 19 S Ryd( 3S) 0.00235 1.41166 170 O 19 S Ryd( 4S) 0.00009 3.26171 171 O 19 px Val( 2p) 1.75484 -0.30083 172 O 19 px Ryd( 3p) 0.00208 1.05712 173 O 19 py Val( 2p) 1.38116 -0.28513 174 O 19 py Ryd( 3p) 0.00103 1.05786 175 O 19 pz Val( 2p) 1.38918 -0.28821 176 O 19 pz Ryd( 3p) 0.00153 0.94660 177 O 19 dxy Ryd( 3d) 0.00145 2.49257 178 O 19 dxz Ryd( 3d) 0.00082 1.84409 179 O 19 dyz Ryd( 3d) 0.00210 2.01559 180 O 19 dx2y2 Ryd( 3d) 0.00185 2.34433 181 O 19 dz2 Ryd( 3d) 0.00043 2.05650 182 O 20 S Cor( 1S) 1.99994 -19.01290 183 O 20 S Val( 2S) 1.88516 -0.92403 184 O 20 S Ryd( 3S) 0.00238 1.34839 185 O 20 S Ryd( 4S) 0.00004 3.39900 186 O 20 px Val( 2p) 1.65741 -0.24807 187 O 20 px Ryd( 3p) 0.00078 1.06454 188 O 20 py Val( 2p) 1.34152 -0.22989 189 O 20 py Ryd( 3p) 0.00077 1.04181 190 O 20 pz Val( 2p) 1.51975 -0.24843 191 O 20 pz Ryd( 3p) 0.00062 0.97445 192 O 20 dxy Ryd( 3d) 0.00126 2.41725 193 O 20 dxz Ryd( 3d) 0.00051 1.88830 194 O 20 dyz Ryd( 3d) 0.00077 1.94992 195 O 20 dx2y2 Ryd( 3d) 0.00082 2.21052 196 O 20 dz2 Ryd( 3d) 0.00039 2.02020 197 H 21 S Val( 1S) 0.72742 0.07978 198 H 21 S Ryd( 2S) 0.00141 0.56281 199 H 22 S Val( 1S) 0.73764 0.07372 200 H 22 S Ryd( 2S) 0.00122 0.57568 201 Cl 23 S Cor( 1S) 2.00000 -100.10109 202 Cl 23 S Cor( 2S) 1.99978 -10.57021 203 Cl 23 S Val( 3S) 1.82878 -1.01643 204 Cl 23 S Ryd( 4S) 0.00293 0.57523 205 Cl 23 S Ryd( 5S) 0.00001 4.26374 206 Cl 23 px Cor( 2p) 1.99998 -7.21661 207 Cl 23 px Val( 3p) 1.84412 -0.31637 208 Cl 23 px Ryd( 4p) 0.00201 0.51575 209 Cl 23 py Cor( 2p) 1.99994 -7.21929 210 Cl 23 py Val( 3p) 1.58472 -0.29859 211 Cl 23 py Ryd( 4p) 0.00304 0.49398 212 Cl 23 pz Cor( 2p) 1.99996 -7.21756 213 Cl 23 pz Val( 3p) 1.75145 -0.30955 214 Cl 23 pz Ryd( 4p) 0.00249 0.49194 215 Cl 23 dxy Ryd( 3d) 0.00187 1.02633 216 Cl 23 dxz Ryd( 3d) 0.00118 0.97650 217 Cl 23 dyz Ryd( 3d) 0.00283 1.05415 218 Cl 23 dx2y2 Ryd( 3d) 0.00156 0.97758 219 Cl 23 dz2 Ryd( 3d) 0.00111 0.99957 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 10 1 low occupancy (<1.9990e) core orbital found on C 13 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.06286 1.99888 4.03892 0.02506 6.06286 C 2 -0.68240 1.99934 4.67128 0.01179 6.68240 H 3 0.24998 0.00000 0.74887 0.00115 0.75002 H 4 0.23296 0.00000 0.76616 0.00088 0.76704 H 5 0.25230 0.00000 0.74668 0.00102 0.74770 C 6 -0.66999 1.99931 4.65972 0.01095 6.66999 H 7 0.24411 0.00000 0.75490 0.00099 0.75589 H 8 0.24615 0.00000 0.75273 0.00112 0.75385 H 9 0.24226 0.00000 0.75689 0.00085 0.75774 C 10 -0.01436 1.99899 3.99750 0.01787 6.01436 C 11 -0.21913 1.99906 4.20679 0.01329 6.21913 C 12 -0.20072 1.99905 4.18822 0.01344 6.20072 C 13 0.07480 1.99875 3.90888 0.01757 5.92520 C 14 -0.18527 1.99906 4.17242 0.01379 6.18527 C 15 -0.23389 1.99905 4.22257 0.01227 6.23389 H 16 0.25107 0.00000 0.74813 0.00080 0.74893 H 17 0.27799 0.00000 0.72037 0.00164 0.72201 N 18 0.40448 1.99950 4.55653 0.03949 6.59552 O 19 -0.29993 1.99984 6.28636 0.01373 8.29993 O 20 -0.41213 1.99994 6.40385 0.00834 8.41213 H 21 0.27117 0.00000 0.72742 0.00141 0.72883 H 22 0.26113 0.00000 0.73764 0.00122 0.73887 Cl 23 -0.02774 9.99965 7.00907 0.01902 17.02774 ======================================================================= * Total * 0.00000 33.99043 69.78190 0.22767 104.00000 Natural Population -------------------------------------------------------- Core 33.99043 ( 99.9719% of 34) Valence 69.78190 ( 99.6884% of 70) Natural Minimal Basis 103.77233 ( 99.7811% of 104) Natural Rydberg Basis 0.22767 ( 0.2189% of 104) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.08)3p( 0.02)3d( 0.01) C 2 [core]2S( 1.10)2p( 3.58)3p( 0.01) H 3 1S( 0.75) H 4 1S( 0.77) H 5 1S( 0.75) C 6 [core]2S( 1.10)2p( 3.56)3p( 0.01) H 7 1S( 0.75) H 8 1S( 0.75) H 9 1S( 0.76) C 10 [core]2S( 0.89)2p( 3.10)3p( 0.01) C 11 [core]2S( 0.97)2p( 3.24)3p( 0.01) C 12 [core]2S( 0.98)2p( 3.21)3p( 0.01) C 13 [core]2S( 0.90)2p( 3.01)3p( 0.01) C 14 [core]2S( 0.98)2p( 3.19)3p( 0.01) C 15 [core]2S( 0.96)2p( 3.26)3p( 0.01) H 16 1S( 0.75) H 17 1S( 0.72) N 18 [core]2S( 1.23)2p( 3.33)3p( 0.02)3d( 0.01) O 19 [core]2S( 1.76)2p( 4.53)3d( 0.01) O 20 [core]2S( 1.89)2p( 4.52) H 21 1S( 0.73) H 22 1S( 0.74) Cl 23 [core]3S( 1.83)3p( 5.18)3d( 0.01)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 99.40694 4.59306 17 25 0 10 6 5 0.46 2(2) 1.90 99.40694 4.59306 17 25 0 10 6 5 0.46 3(1) 1.80 99.87440 4.12560 17 24 0 11 4 4 0.46 4(2) 1.80 99.87440 4.12560 17 24 0 11 4 4 0.46 5(1) 1.70 99.87440 4.12560 17 24 0 11 4 4 0.46 6(2) 1.70 99.87440 4.12560 17 24 0 11 4 4 0.46 7(1) 1.60 101.72177 2.27823 17 27 0 8 1 4 0.44 8(2) 1.60 101.18054 2.81946 17 26 0 9 2 4 0.40 9(3) 1.60 100.82820 3.17180 17 26 0 9 2 4 0.59 10(4) 1.60 101.18054 2.81946 17 26 0 9 2 4 0.40 11(5) 1.60 100.82820 3.17180 17 26 0 9 2 4 0.59 12(6) 1.60 101.18054 2.81946 17 26 0 9 2 4 0.40 13(7) 1.60 100.82820 3.17180 17 26 0 9 2 4 0.59 14(8) 1.60 101.18054 2.81946 17 26 0 9 2 4 0.40 15(9) 1.60 100.82820 3.17180 17 26 0 9 2 4 0.59 16(1) 1.50 101.72178 2.27822 17 27 0 8 0 4 0.44 17(2) 1.50 101.18055 2.81945 17 26 0 9 1 4 0.40 18(3) 1.50 101.18055 2.81945 17 26 0 9 1 4 0.40 19(4) 1.50 101.72178 2.27822 17 27 0 8 0 4 0.44 20(5) 1.50 101.69176 2.30824 17 27 0 8 0 4 0.46 21(6) 1.50 101.18055 2.81945 17 26 0 9 1 4 0.40 22(7) 1.50 101.18055 2.81945 17 26 0 9 1 4 0.40 23(8) 1.50 101.72178 2.27822 17 27 0 8 0 4 0.44 24(9) 1.50 101.69176 2.30824 17 27 0 8 0 4 0.46 25(1) 1.50 101.72178 2.27822 17 27 0 8 0 4 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 10 1 low occupancy (<1.9990e) core orbital found on C 13 -------------------------------------------------------- Core 33.99044 ( 99.972% of 34) Valence Lewis 67.73134 ( 96.759% of 70) ================== ============================ Total Lewis 101.72178 ( 97.809% of 104) ----------------------------------------------------- Valence non-Lewis 2.11783 ( 2.036% of 104) Rydberg non-Lewis 0.16039 ( 0.154% of 104) ================== ============================ Total non-Lewis 2.27822 ( 2.191% of 104) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98189) BD ( 1) C 1 - C 2 ( 52.34%) 0.7235* C 1 s( 27.54%)p 2.63( 72.42%)d 0.00( 0.04%) 0.0000 0.5248 -0.0047 0.0012 0.2671 0.0120 0.7337 -0.0064 -0.3379 -0.0102 0.0087 -0.0051 -0.0124 -0.0111 -0.0046 ( 47.66%) 0.6904* C 2 s( 26.71%)p 2.74( 73.25%)d 0.00( 0.04%) 0.0004 0.5167 -0.0078 0.0028 -0.2465 0.0113 -0.7615 -0.0117 0.3026 -0.0026 0.0095 -0.0039 -0.0115 -0.0122 -0.0068 2. (1.97466) BD ( 1) C 1 - C 6 ( 52.64%) 0.7255* C 1 s( 27.35%)p 2.65( 72.61%)d 0.00( 0.04%) 0.0001 0.5230 -0.0046 0.0014 0.2811 0.0126 -0.1095 -0.0055 0.7968 0.0060 -0.0024 0.0097 -0.0052 0.0010 0.0164 ( 47.36%) 0.6882* C 6 s( 26.86%)p 2.72( 73.09%)d 0.00( 0.04%) 0.0005 0.5183 -0.0072 0.0030 -0.2593 0.0054 0.0685 -0.0069 -0.8117 -0.0064 -0.0008 0.0107 -0.0026 0.0017 0.0177 3. (1.97362) BD ( 1) C 1 - C 10 ( 50.26%) 0.7090* C 1 s( 26.96%)p 2.71( 72.98%)d 0.00( 0.06%) 0.0002 0.5192 -0.0047 0.0002 -0.8481 -0.0025 -0.0871 -0.0050 -0.0533 -0.0084 0.0049 0.0034 0.0013 0.0199 -0.0120 ( 49.74%) 0.7052* C 10 s( 31.15%)p 2.21( 68.81%)d 0.00( 0.04%) 0.0000 0.5581 0.0060 -0.0012 0.8276 -0.0226 0.0474 -0.0028 0.0198 -0.0080 0.0016 0.0007 -0.0002 0.0156 -0.0113 4. (1.98053) BD ( 1) C 1 -Cl 23 ( 45.44%) 0.6741* C 1 s( 18.15%)p 4.50( 81.65%)d 0.01( 0.19%) -0.0000 0.4257 0.0178 -0.0033 0.3593 0.0046 -0.6636 0.0121 -0.4969 0.0001 -0.0211 -0.0158 0.0317 -0.0146 -0.0025 ( 54.56%) 0.7387*Cl 23 s( 18.59%)p 4.36( 80.97%)d 0.02( 0.44%) -0.0000 0.0003 0.4285 -0.0471 0.0004 -0.0001 -0.3643 0.0195 0.0001 0.6557 -0.0390 0.0001 0.4943 -0.0277 -0.0338 -0.0261 0.0466 -0.0207 -0.0028 5. (1.98929) BD ( 1) C 2 - H 3 ( 62.54%) 0.7908* C 2 s( 24.21%)p 3.13( 75.73%)d 0.00( 0.06%) -0.0000 0.4920 0.0025 -0.0008 -0.2627 0.0191 0.0912 0.0150 -0.8242 -0.0017 -0.0015 0.0138 -0.0027 0.0023 0.0204 ( 37.46%) 0.6121* H 3 s(100.00%) 1.0000 0.0010 6. (1.98043) BD ( 1) C 2 - H 4 ( 61.60%) 0.7849* C 2 s( 24.43%)p 3.09( 75.51%)d 0.00( 0.07%) -0.0002 0.4942 0.0036 -0.0006 -0.3478 0.0188 0.6371 0.0189 0.4769 -0.0078 -0.0135 -0.0112 0.0177 -0.0065 0.0000 ( 38.40%) 0.6196* H 4 s(100.00%) 1.0000 0.0009 7. (1.98871) BD ( 1) C 2 - H 5 ( 62.65%) 0.7915* C 2 s( 24.57%)p 3.07( 75.37%)d 0.00( 0.06%) -0.0000 0.4957 -0.0022 -0.0007 0.8649 -0.0070 0.0668 0.0170 0.0276 -0.0116 0.0019 0.0026 0.0007 0.0209 -0.0122 ( 37.35%) 0.6112* H 5 s(100.00%) 1.0000 0.0010 8. (1.98895) BD ( 1) C 6 - H 7 ( 62.22%) 0.7888* C 6 s( 24.33%)p 3.11( 75.61%)d 0.00( 0.06%) -0.0000 0.4932 0.0004 -0.0007 -0.2464 0.0113 -0.7661 0.0067 0.3286 0.0156 0.0121 -0.0048 -0.0127 -0.0151 -0.0082 ( 37.78%) 0.6146* H 7 s(100.00%) 1.0000 0.0007 9. (1.98701) BD ( 1) C 6 - H 8 ( 62.33%) 0.7895* C 6 s( 24.26%)p 3.12( 75.68%)d 0.00( 0.06%) -0.0001 0.4925 0.0009 -0.0009 0.8669 -0.0038 0.0563 -0.0052 0.0419 0.0190 0.0034 0.0001 0.0003 0.0212 -0.0125 ( 37.67%) 0.6138* H 8 s(100.00%) 1.0000 0.0013 10. (1.98167) BD ( 1) C 6 - H 9 ( 62.06%) 0.7878* C 6 s( 24.49%)p 3.08( 75.45%)d 0.00( 0.06%) -0.0002 0.4948 0.0021 -0.0007 -0.3458 0.0088 0.6358 -0.0073 0.4798 0.0182 -0.0140 -0.0095 0.0168 -0.0084 -0.0028 ( 37.94%) 0.6160* H 9 s(100.00%) 1.0000 0.0008 11. (1.97893) BD ( 1) C 10 - C 11 ( 51.14%) 0.7151* C 10 s( 34.26%)p 1.92( 65.70%)d 0.00( 0.04%) -0.0002 0.5853 -0.0052 0.0005 -0.3552 0.0022 -0.7236 -0.0111 0.0839 0.0000 0.0133 -0.0018 -0.0035 -0.0094 -0.0106 ( 48.86%) 0.6990* C 11 s( 34.49%)p 1.90( 65.47%)d 0.00( 0.04%) -0.0000 0.5873 -0.0053 0.0018 0.3737 0.0190 0.7133 -0.0012 -0.0763 0.0004 0.0126 -0.0009 -0.0033 -0.0113 -0.0116 12. (1.97657) BD ( 1) C 10 - C 15 ( 51.01%) 0.7142* C 10 s( 34.54%)p 1.89( 65.42%)d 0.00( 0.04%) -0.0003 0.5877 -0.0053 0.0008 -0.4324 -0.0004 0.6750 0.0106 -0.1071 -0.0006 -0.0150 0.0026 -0.0033 -0.0061 -0.0106 ( 48.99%) 0.6999* C 15 s( 34.25%)p 1.92( 65.71%)d 0.00( 0.04%) 0.0000 0.5852 -0.0049 0.0019 0.4575 0.0168 -0.6610 0.0013 0.1029 0.0012 -0.0146 0.0028 -0.0043 -0.0072 -0.0111 13. (1.62952) BD ( 2) C 10 - C 15 ( 47.98%) 0.6926* C 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 0.0028 0.0028 -0.0002 -0.0333 -0.0010 0.1334 0.0008 0.9903 -0.0004 -0.0025 -0.0167 0.0100 -0.0009 -0.0031 ( 52.02%) 0.7213* C 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0010 0.0003 -0.0000 -0.0358 -0.0003 0.1285 0.0000 0.9909 -0.0035 0.0006 -0.0002 -0.0185 0.0025 0.0046 14. (1.97609) BD ( 1) C 11 - C 12 ( 49.78%) 0.7055* C 11 s( 34.38%)p 1.91( 65.58%)d 0.00( 0.04%) 0.0000 0.5862 -0.0107 0.0002 -0.8063 -0.0105 -0.0624 -0.0342 -0.0234 0.0039 -0.0007 0.0014 -0.0004 0.0171 -0.0113 ( 50.22%) 0.7087* C 12 s( 35.51%)p 1.81( 64.45%)d 0.00( 0.04%) -0.0002 0.5958 -0.0093 0.0003 0.8001 0.0141 0.0482 -0.0314 0.0289 0.0044 0.0055 0.0008 -0.0003 0.0151 -0.0112 15. (1.65503) BD ( 2) C 11 - C 12 ( 51.34%) 0.7165* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0048 0.0020 0.0004 -0.0424 -0.0012 0.1321 -0.0011 0.9901 -0.0058 -0.0024 -0.0170 0.0096 -0.0003 -0.0031 ( 48.66%) 0.6975* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0008 0.0007 0.0001 -0.0430 -0.0000 0.1304 -0.0005 0.9903 -0.0066 0.0018 0.0171 0.0119 -0.0023 -0.0013 16. (1.98158) BD ( 1) C 11 - H 22 ( 63.15%) 0.7947* C 11 s( 31.08%)p 2.22( 68.86%)d 0.00( 0.05%) 0.0004 -0.5574 -0.0120 0.0015 -0.4548 0.0147 0.6846 -0.0044 -0.1135 0.0028 0.0176 -0.0033 0.0047 0.0072 0.0118 ( 36.85%) 0.6070* H 22 s(100.00%) -1.0000 -0.0024 17. (1.97858) BD ( 1) C 12 - C 13 ( 48.91%) 0.6993* C 12 s( 33.73%)p 1.96( 66.22%)d 0.00( 0.05%) 0.0000 0.5807 -0.0079 0.0012 -0.4680 -0.0260 0.6566 -0.0067 -0.1063 -0.0002 -0.0167 0.0028 -0.0043 -0.0067 -0.0119 ( 51.09%) 0.7148* C 13 s( 38.00%)p 1.63( 61.97%)d 0.00( 0.04%) -0.0003 0.6164 0.0010 0.0012 0.3855 -0.0146 -0.6782 -0.0089 0.1043 0.0004 -0.0136 0.0021 -0.0039 -0.0082 -0.0098 18. (1.98114) BD ( 1) C 12 - H 21 ( 63.65%) 0.7978* C 12 s( 30.72%)p 2.25( 69.23%)d 0.00( 0.05%) 0.0002 -0.5541 -0.0129 0.0012 0.3707 -0.0090 0.7403 -0.0101 -0.0819 0.0012 -0.0158 0.0016 0.0035 0.0104 0.0119 ( 36.35%) 0.6029* H 21 s(100.00%) -1.0000 -0.0027 19. (1.98015) BD ( 1) C 13 - C 14 ( 51.15%) 0.7152* C 13 s( 37.80%)p 1.64( 62.16%)d 0.00( 0.04%) -0.0002 0.6148 0.0005 0.0013 0.3072 -0.0177 0.7213 0.0071 -0.0811 -0.0018 0.0117 -0.0013 -0.0032 -0.0110 -0.0097 ( 48.85%) 0.6989* C 14 s( 33.76%)p 1.96( 66.19%)d 0.00( 0.05%) 0.0000 0.5810 -0.0081 0.0012 -0.3844 -0.0270 -0.7124 0.0038 0.0768 -0.0017 0.0145 -0.0015 -0.0036 -0.0109 -0.0120 20. (1.63233) BD ( 2) C 13 - C 14 ( 55.60%) 0.7457* C 13 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 0.0006 0.0003 0.0000 -0.0423 0.0003 0.1288 -0.0012 0.9907 -0.0091 0.0005 0.0064 0.0096 -0.0016 -0.0017 ( 44.40%) 0.6663* C 14 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0021 0.0002 0.0000 -0.0450 0.0001 0.1293 -0.0001 0.9903 0.0001 0.0010 0.0005 -0.0214 0.0027 0.0051 21. (1.98885) BD ( 1) C 13 - N 18 ( 37.22%) 0.6100* C 13 s( 24.10%)p 3.14( 75.76%)d 0.01( 0.14%) -0.0001 0.4908 -0.0112 -0.0040 -0.8682 -0.0099 -0.0521 0.0046 -0.0305 -0.0010 0.0035 0.0022 0.0003 0.0325 -0.0180 ( 62.78%) 0.7924* N 18 s( 39.20%)p 1.55( 60.74%)d 0.00( 0.05%) 0.0001 0.6255 0.0284 -0.0020 0.7758 -0.0290 0.0646 0.0037 0.0237 -0.0017 0.0002 0.0014 0.0012 0.0217 -0.0074 22. (1.97632) BD ( 1) C 14 - C 15 ( 49.96%) 0.7068* C 14 s( 35.28%)p 1.83( 64.68%)d 0.00( 0.04%) -0.0002 0.5939 -0.0102 0.0001 0.8010 0.0109 0.0551 0.0331 0.0304 -0.0038 -0.0014 0.0019 -0.0005 0.0163 -0.0111 ( 50.04%) 0.7074* C 15 s( 34.57%)p 1.89( 65.39%)d 0.00( 0.04%) 0.0000 0.5879 -0.0099 0.0004 -0.8064 -0.0140 -0.0416 0.0318 -0.0231 -0.0054 0.0048 0.0006 -0.0003 0.0163 -0.0114 23. (1.98039) BD ( 1) C 14 - H 17 ( 64.00%) 0.8000* C 14 s( 30.93%)p 2.23( 69.02%)d 0.00( 0.05%) -0.0002 0.5560 0.0135 -0.0011 -0.4548 0.0079 0.6865 -0.0114 -0.1091 0.0017 -0.0174 0.0028 -0.0042 -0.0064 -0.0115 ( 36.00%) 0.6000* H 17 s(100.00%) 1.0000 0.0031 24. (1.98103) BD ( 1) C 15 - H 16 ( 62.63%) 0.7914* C 15 s( 31.12%)p 2.21( 68.83%)d 0.00( 0.05%) -0.0004 0.5577 0.0110 -0.0018 0.3710 -0.0199 0.7372 -0.0036 -0.0816 0.0002 0.0157 -0.0014 -0.0034 -0.0115 -0.0122 ( 37.37%) 0.6113* H 16 s(100.00%) 1.0000 0.0011 25. (1.99470) BD ( 1) N 18 - O 19 ( 47.91%) 0.6922* N 18 s( 32.02%)p 2.12( 67.84%)d 0.00( 0.14%) -0.0001 -0.5641 0.0446 -0.0011 0.3972 0.0506 0.7143 0.0456 -0.0760 -0.0038 -0.0256 0.0031 0.0052 0.0210 0.0153 ( 52.09%) 0.7217* O 19 s( 23.91%)p 3.18( 75.94%)d 0.01( 0.15%) -0.0000 -0.4873 0.0407 -0.0022 -0.3827 0.0053 -0.7779 0.0185 0.0859 -0.0022 -0.0275 0.0032 0.0053 0.0197 0.0168 26. (1.98718) BD ( 2) N 18 - O 19 ( 42.22%) 0.6498* N 18 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) -0.0000 0.0003 0.0001 -0.0000 -0.0412 0.0005 0.1285 -0.0015 0.9894 -0.0114 0.0002 -0.0143 -0.0480 0.0069 0.0100 ( 57.78%) 0.7601* O 19 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) -0.0000 0.0001 0.0000 -0.0000 -0.0409 0.0006 0.1293 -0.0019 0.9894 -0.0141 0.0015 0.0251 0.0413 -0.0065 -0.0076 27. (1.99041) BD ( 1) N 18 - O 20 ( 55.28%) 0.7435* N 18 s( 28.66%)p 2.49( 71.27%)d 0.00( 0.08%) 0.0001 -0.5353 -0.0043 -0.0028 0.4858 0.0192 -0.6814 -0.0095 0.1089 0.0021 0.0235 -0.0034 0.0044 0.0090 0.0099 ( 44.72%) 0.6687* O 20 s( 10.05%)p 8.94( 89.79%)d 0.02( 0.17%) -0.0000 -0.3139 0.0434 -0.0028 -0.5359 -0.0059 0.7715 0.0152 -0.1238 -0.0022 0.0332 -0.0052 0.0073 0.0121 0.0183 28. (1.99888) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 29. (1.99934) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0001 -0.0000 0.0004 0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99932) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0005 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 31. (1.99899) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 32. (1.99906) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0003 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 33. (1.99905) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0001 0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 34. (1.99875) CR ( 1) C 13 s(100.00%) 1.0000 0.0004 -0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 35. (1.99906) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 36. (1.99906) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 0.0003 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 37. (1.99950) CR ( 1) N 18 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 38. (1.99983) CR ( 1) O 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99994) CR ( 1) O 20 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 40. (2.00000) CR ( 1)Cl 23 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 0.0000 0.0000 -0.0000 -0.0000 41. (1.99978) CR ( 2)Cl 23 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0001 0.0000 -0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 42. (1.99998) CR ( 3)Cl 23 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 43. (1.99994) CR ( 4)Cl 23 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0001 -0.0000 1.0000 -0.0001 0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 44. (1.99996) CR ( 5)Cl 23 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0001 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 45. (1.98196) LP ( 1) O 19 s( 75.95%)p 0.32( 24.05%)d 0.00( 0.00%) -0.0003 0.8714 0.0111 -0.0008 -0.2686 0.0021 -0.4081 0.0022 0.0422 -0.0002 -0.0042 0.0002 0.0011 0.0007 0.0051 46. (1.86945) LP ( 2) O 19 s( 0.29%)p99.99( 99.61%)d 0.33( 0.10%) -0.0001 0.0535 0.0062 -0.0018 0.8822 0.0088 -0.4566 -0.0041 0.0962 0.0009 0.0159 -0.0008 0.0036 0.0261 -0.0024 47. (1.98834) LP ( 1) O 20 s( 90.09%)p 0.11( 9.91%)d 0.00( 0.00%) -0.0001 0.9492 0.0056 -0.0006 -0.1917 -0.0022 0.2465 0.0026 -0.0398 -0.0005 -0.0023 0.0002 -0.0002 -0.0016 0.0007 48. (1.94711) LP ( 2) O 20 s( 0.03%)p99.99( 99.94%)d 1.29( 0.03%) -0.0001 0.0160 0.0028 -0.0009 0.8204 -0.0039 0.5698 -0.0036 -0.0399 0.0003 -0.0043 0.0014 0.0019 0.0178 -0.0010 49. (1.52860) LP ( 3) O 20 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0006 -0.0000 0.0000 0.0419 -0.0001 -0.1296 0.0002 -0.9903 0.0014 -0.0032 -0.0174 0.0210 -0.0021 -0.0062 50. (1.99222) LP ( 1)Cl 23 s( 81.49%)p 0.23( 18.50%)d 0.00( 0.01%) 0.0000 -0.0003 0.9026 0.0119 -0.0002 0.0001 0.1516 -0.0059 -0.0002 -0.3039 0.0104 -0.0001 -0.2636 0.0075 0.0054 0.0040 -0.0078 0.0033 -0.0001 51. (1.96741) LP ( 2)Cl 23 s( 0.10%)p99.99( 99.89%)d 0.17( 0.02%) 0.0000 -0.0000 0.0313 0.0006 -0.0002 -0.0000 0.3497 0.0047 0.0000 -0.4464 -0.0066 -0.0000 0.8229 0.0124 0.0065 -0.0024 0.0038 0.0022 0.0100 52. (1.96069) LP ( 3)Cl 23 s( 0.01%)p99.99( 99.97%)d 1.69( 0.02%) -0.0000 -0.0000 0.0108 -0.0012 0.0000 -0.0000 0.8487 0.0130 -0.0000 0.5227 0.0089 -0.0000 -0.0775 -0.0025 0.0049 0.0081 0.0041 -0.0096 -0.0014 53. (0.00790) RY*( 1) C 1 s( 1.67%)p56.78( 94.86%)d 2.07( 3.47%) -0.0000 0.0021 0.1285 0.0134 -0.0073 -0.0125 0.0147 0.9617 0.0136 -0.1523 -0.0982 0.0470 0.0417 -0.1054 -0.0998 54. (0.00553) RY*( 2) C 1 s( 1.29%)p70.57( 91.16%)d 5.85( 7.55%) -0.0000 -0.0025 0.1123 0.0177 -0.0150 0.5789 0.0074 0.1234 -0.0079 0.7489 0.1407 0.0663 0.1416 -0.0799 0.1578 55. (0.00520) RY*( 3) C 1 s( 2.05%)p44.90( 92.22%)d 2.79( 5.72%) -0.0000 0.0137 0.1418 0.0155 0.0031 -0.7602 0.0152 0.0776 0.0012 0.5814 -0.1142 -0.1426 0.0402 0.1363 0.0606 56. (0.00089) RY*( 4) C 1 s( 7.88%)p 0.44( 3.46%)d11.25( 88.65%) -0.0000 -0.0077 0.2781 -0.0380 -0.0192 0.0565 0.0273 -0.1094 0.0275 -0.1327 -0.1930 -0.5954 0.6275 -0.3177 0.0107 57. (0.00065) RY*( 5) C 1 s( 0.26%)p20.13( 5.23%)d99.99( 94.51%) 0.0000 0.0013 0.0501 -0.0095 0.0011 -0.1538 0.0020 -0.1332 0.0099 0.1037 0.1132 0.4904 0.2657 -0.4633 -0.6377 58. (0.00054) RY*( 6) C 1 s( 6.50%)p 0.10( 0.63%)d14.28( 92.87%) -0.0000 0.0023 0.2517 0.0408 -0.0165 -0.0185 -0.0153 -0.0508 0.0018 0.0534 0.0029 -0.2487 -0.6682 -0.6468 0.0437 59. (0.00049) RY*( 7) C 1 s( 0.55%)p 7.36( 4.03%)d99.99( 95.42%) 0.0000 -0.0016 0.0669 0.0316 0.0148 0.1662 -0.0070 0.0221 0.0110 0.1088 0.1298 -0.4679 -0.2137 0.3824 -0.7256 60. (0.00039) RY*( 8) C 1 s( 6.40%)p 0.76( 4.84%)d13.87( 88.76%) 0.0000 0.0037 0.2486 0.0467 0.0070 -0.1585 -0.0109 0.0532 -0.0001 -0.1424 0.9191 -0.0732 0.1076 0.0202 0.1597 61. (0.00023) RY*( 9) C 1 s( 73.97%)p 0.05( 3.88%)d 0.30( 22.15%) 0.0000 -0.0018 0.8550 0.0933 0.0013 0.0809 0.0101 -0.1341 0.0002 -0.1191 -0.2103 0.3023 -0.0630 0.2858 0.0161 62. (0.00001) RY*(10) C 1 s( 99.40%)p 0.00( 0.03%)d 0.01( 0.57%) 63. (0.00283) RY*( 1) C 2 s( 0.70%)p99.99( 92.68%)d 9.47( 6.62%) 0.0000 0.0016 0.0834 0.0044 -0.0152 -0.3826 0.0015 -0.1901 -0.0100 -0.8625 0.0923 -0.0343 0.1499 0.0398 -0.1800 64. (0.00229) RY*( 2) C 2 s( 0.09%)p99.99( 95.41%)d50.21( 4.50%) 0.0000 -0.0135 0.0266 -0.0022 0.0225 0.8362 0.0030 -0.3978 -0.0009 -0.3100 -0.1271 0.0412 -0.0004 -0.1619 0.0298 65. (0.00101) RY*( 3) C 2 s( 56.41%)p 0.71( 40.17%)d 0.06( 3.42%) -0.0000 -0.0155 0.7509 0.0026 -0.0008 0.2206 -0.0171 0.5736 0.0071 -0.1539 0.1363 -0.0129 -0.1184 0.0370 -0.0079 66. (0.00020) RY*( 4) C 2 s( 14.45%)p 2.78( 40.25%)d 3.13( 45.29%) 0.0000 0.0182 0.3790 0.0243 -0.0025 -0.1487 0.0259 -0.5946 0.0073 0.1617 0.3628 0.0662 -0.5049 0.2034 0.1435 67. (0.00011) RY*( 5) C 2 s( 30.57%)p 0.66( 20.05%)d 1.61( 49.37%) -0.0000 0.0131 0.4786 0.2766 0.0095 -0.1590 -0.0039 -0.3127 -0.0116 0.2779 -0.2143 0.0106 0.5152 -0.3768 -0.2008 68. (0.00005) RY*( 6) C 2 s( 1.27%)p 5.78( 7.32%)d72.24( 91.42%) 69. (0.00001) RY*( 7) C 2 s( 0.17%)p 2.71( 0.46%)d99.99( 99.36%) 70. (0.00002) RY*( 8) C 2 s( 3.43%)p 0.37( 1.27%)d27.81( 95.31%) 71. (0.00002) RY*( 9) C 2 s( 1.07%)p 0.30( 0.32%)d92.20( 98.61%) 72. (0.00000) RY*(10) C 2 s( 91.92%)p 0.02( 2.21%)d 0.06( 5.87%) 73. (0.00115) RY*( 1) H 3 s(100.00%) -0.0010 1.0000 74. (0.00088) RY*( 1) H 4 s(100.00%) -0.0009 1.0000 75. (0.00102) RY*( 1) H 5 s(100.00%) -0.0010 1.0000 76. (0.00284) RY*( 1) C 6 s( 0.45%)p99.99( 95.42%)d 9.18( 4.13%) 0.0000 -0.0054 0.0664 0.0074 0.0008 0.1901 -0.0139 -0.9508 0.0050 -0.1175 0.0006 0.0076 0.1960 0.0410 0.0338 77. (0.00230) RY*( 2) C 6 s( 0.07%)p99.99( 91.89%)d99.99( 8.03%) -0.0000 0.0006 0.0269 -0.0037 -0.0179 -0.8749 -0.0071 -0.1894 -0.0014 0.3425 0.0043 0.1782 0.1000 0.1704 -0.0976 78. (0.00102) RY*( 3) C 6 s( 65.58%)p 0.50( 32.68%)d 0.03( 1.74%) -0.0000 -0.0123 0.8097 0.0073 -0.0030 0.2197 0.0026 0.0176 -0.0144 0.5273 0.0338 0.0513 -0.0988 -0.0007 0.0624 79. (0.00017) RY*( 4) C 6 s( 12.61%)p 3.16( 39.87%)d 3.77( 47.52%) 0.0000 0.0172 0.3534 0.0305 -0.0067 -0.1398 0.0107 -0.0049 0.0214 -0.6152 0.1930 0.4069 -0.4448 0.2713 -0.0300 80. (0.00013) RY*( 5) C 6 s( 18.13%)p 1.54( 27.85%)d 2.98( 54.02%) -0.0000 0.0137 0.3959 0.1563 0.0142 -0.3268 -0.0068 0.0703 0.0003 -0.4081 -0.0341 -0.4424 0.3174 -0.3839 0.3085 81. (0.00007) RY*( 6) C 6 s( 5.65%)p 1.51( 8.55%)d15.19( 85.80%) 82. (0.00002) RY*( 7) C 6 s( 1.08%)p 1.22( 1.32%)d90.00( 97.60%) 83. (0.00000) RY*( 8) C 6 s( 95.59%)p 0.02( 1.52%)d 0.03( 2.90%) 84. (0.00001) RY*( 9) C 6 s( 0.88%)p 1.09( 0.96%)d99.99( 98.17%) 85. (0.00000) RY*(10) C 6 s( 0.02%)p 5.03( 0.11%)d99.99( 99.87%) 86. (0.00099) RY*( 1) H 7 s(100.00%) -0.0007 1.0000 87. (0.00112) RY*( 1) H 8 s(100.00%) -0.0013 1.0000 88. (0.00085) RY*( 1) H 9 s(100.00%) -0.0008 1.0000 89. (0.00520) RY*( 1) C 10 s( 1.46%)p63.85( 93.08%)d 3.75( 5.46%) -0.0000 0.0112 0.1199 -0.0081 0.0205 0.9038 0.0065 -0.3129 0.0011 0.1252 -0.0876 0.0310 -0.0235 -0.2109 0.0306 90. (0.00486) RY*( 2) C 10 s( 0.07%)p99.99( 96.33%)d50.40( 3.60%) 0.0000 -0.0050 0.0238 0.0112 -0.0106 -0.3195 0.0100 -0.9256 -0.0006 0.0652 -0.1339 0.0634 0.0142 0.1177 -0.0023 91. (0.00319) RY*( 3) C 10 s( 2.37%)p38.60( 91.67%)d 2.51( 5.96%) 0.0000 -0.0042 0.1540 0.0014 -0.0057 0.0770 0.0019 -0.1134 -0.0052 -0.9475 0.0288 -0.2347 0.0036 -0.0320 -0.0513 92. (0.00146) RY*( 4) C 10 s( 94.97%)p 0.04( 3.52%)d 0.02( 1.51%) 0.0000 0.0014 0.9744 0.0133 -0.0100 -0.1234 -0.0011 0.0718 -0.0009 0.1214 0.0526 0.0847 -0.0691 -0.0142 -0.0130 93. (0.00070) RY*( 5) C 10 s( 0.49%)p 0.79( 0.38%)d99.99( 99.13%) -0.0000 0.0004 0.0692 0.0096 0.0003 -0.0206 -0.0040 0.0193 -0.0124 0.0536 -0.1282 -0.1239 0.9476 -0.1458 -0.2009 94. (0.00022) RY*( 6) C 10 s( 0.47%)p 4.57( 2.16%)d99.99( 97.36%) -0.0000 0.0025 0.0449 0.0521 0.0036 -0.0653 -0.0197 0.1279 -0.0029 0.0241 -0.9125 -0.2956 -0.1433 -0.0552 0.1732 95. (0.00013) RY*( 7) C 10 s( 0.04%)p99.99( 7.33%)d99.99( 92.63%) -0.0000 -0.0010 0.0083 0.0181 0.0053 -0.0842 0.0095 -0.0975 -0.0135 0.2374 0.3047 -0.8440 -0.1427 -0.3130 -0.0527 96. (0.00007) RY*( 8) C 10 s( 0.62%)p 8.85( 5.47%)d99.99( 93.92%) 97. (0.00006) RY*( 9) C 10 s( 42.86%)p 0.00( 0.13%)d 1.33( 57.01%) 98. (0.00002) RY*(10) C 10 s( 56.69%)p 0.00( 0.04%)d 0.76( 43.26%) 99. (0.00488) RY*( 1) C 11 s( 0.05%)p99.99( 93.91%)d99.99( 6.04%) 0.0000 0.0093 0.0189 0.0052 -0.0172 -0.6850 0.0225 0.6795 -0.0044 -0.0861 -0.2211 0.0187 -0.0201 -0.1031 -0.0138 100. (0.00319) RY*( 2) C 11 s( 0.62%)p99.99( 97.84%)d 2.48( 1.54%) -0.0000 -0.0143 0.0749 0.0200 0.0243 -0.7058 0.0142 -0.6860 -0.0023 0.0939 0.0855 -0.0127 0.0132 -0.0878 0.0091 101. (0.00055) RY*( 3) C 11 s( 0.17%)p99.99( 31.06%)d99.99( 68.77%) 0.0000 0.0012 0.0412 -0.0031 -0.0009 0.0095 0.0002 0.0850 0.0084 0.5507 0.0615 0.6169 0.5419 -0.0729 -0.0660 102. (0.00043) RY*( 4) C 11 s( 9.99%)p 5.56( 55.55%)d 3.45( 34.46%) -0.0000 -0.0010 0.3131 0.0423 -0.0065 0.0277 0.0048 -0.0857 0.0033 -0.7398 0.0533 0.5733 0.0682 -0.0905 -0.0169 103. (0.00032) RY*( 5) C 11 s( 88.05%)p 0.07( 6.15%)d 0.07( 5.81%) 0.0000 0.0029 0.9358 0.0682 -0.0137 0.0792 0.0088 0.0503 -0.0053 0.2288 -0.0868 -0.2075 -0.0742 -0.0406 -0.0186 104. (0.00010) RY*( 6) C 11 s( 1.79%)p 0.86( 1.53%)d54.00( 96.68%) 105. (0.00004) RY*( 7) C 11 s( 60.10%)p 0.00( 0.24%)d 0.66( 39.66%) 106. (0.00003) RY*( 8) C 11 s( 0.81%)p 8.00( 6.52%)d99.99( 92.67%) 107. (0.00001) RY*( 9) C 11 s( 0.05%)p99.99( 7.30%)d99.99( 92.65%) 108. (0.00002) RY*(10) C 11 s( 38.42%)p 0.00( 0.04%)d 1.60( 61.54%) 109. (0.00460) RY*( 1) C 12 s( 0.14%)p99.99( 94.77%)d35.45( 5.09%) -0.0000 -0.0123 0.0276 0.0228 -0.0062 -0.6626 -0.0292 -0.7092 0.0037 0.0695 -0.1854 0.0269 0.0136 0.1226 0.0234 110. (0.00340) RY*( 2) C 12 s( 0.01%)p 1.00( 98.20%)d 0.02( 1.79%) 0.0000 0.0095 0.0009 0.0002 0.0308 -0.7394 -0.0054 0.6492 0.0016 -0.1133 0.1298 -0.0121 0.0043 0.0257 -0.0159 111. (0.00072) RY*( 3) C 12 s( 0.13%)p99.99( 30.04%)d99.99( 69.83%) -0.0000 -0.0001 0.0352 0.0083 0.0005 0.0217 -0.0006 -0.0754 -0.0106 -0.5423 0.1198 0.6972 -0.4175 0.0243 0.1518 112. (0.00043) RY*( 4) C 12 s( 0.32%)p99.99( 63.16%)d99.99( 36.51%) 0.0000 0.0004 0.0566 0.0037 0.0009 -0.0281 0.0001 0.1042 -0.0051 0.7874 0.0738 0.5971 -0.0061 -0.0355 0.0435 113. (0.00033) RY*( 5) C 12 s( 96.38%)p 0.00( 0.11%)d 0.04( 3.51%) 0.0000 0.0024 0.9776 0.0899 0.0112 0.0021 0.0164 -0.0066 -0.0018 -0.0263 0.0381 -0.0712 -0.0029 -0.1684 -0.0129 114. (0.00008) RY*( 6) C 12 s( 2.72%)p 0.35( 0.95%)d35.45( 96.34%) 115. (0.00003) RY*( 7) C 12 s( 68.12%)p 0.00( 0.20%)d 0.47( 31.68%) 116. (0.00004) RY*( 8) C 12 s( 1.99%)p 2.97( 5.92%)d46.28( 92.09%) 117. (0.00001) RY*( 9) C 12 s( 1.09%)p 6.07( 6.64%)d84.38( 92.27%) 118. (0.00001) RY*(10) C 12 s( 29.13%)p 0.01( 0.16%)d 2.43( 70.70%) 119. (0.00716) RY*( 1) C 13 s( 0.01%)p 1.00( 98.17%)d 0.02( 1.82%) 0.0000 0.0065 -0.0064 0.0013 0.0092 0.3394 -0.0075 0.9247 0.0015 -0.1061 -0.0828 0.0162 0.0066 0.1044 -0.0128 120. (0.00509) RY*( 2) C 13 s( 3.31%)p26.86( 88.85%)d 2.37( 7.84%) -0.0000 -0.0197 0.1803 -0.0136 -0.0122 -0.8756 -0.0060 0.3392 0.0002 -0.0816 -0.0606 -0.0057 -0.0323 -0.2698 0.0290 121. (0.00076) RY*( 3) C 13 s( 95.10%)p 0.04( 3.74%)d 0.01( 1.16%) 0.0000 0.0095 0.9751 -0.0030 -0.0102 0.1762 0.0027 -0.0621 -0.0009 0.0486 -0.1015 -0.0093 0.0287 0.0083 0.0190 122. (0.00076) RY*( 4) C 13 s( 0.00%)p 1.00( 15.29%)d 5.54( 84.70%) 0.0000 0.0000 0.0061 0.0005 -0.0005 -0.0161 0.0019 0.0490 0.0136 0.3874 0.0060 -0.2138 -0.8670 0.1277 0.1826 123. (0.00068) RY*( 5) C 13 s( 0.20%)p99.99( 54.73%)d99.99( 45.07%) -0.0000 0.0004 0.0450 0.0023 -0.0004 0.0406 -0.0006 -0.0992 -0.0057 -0.7319 0.0768 0.4972 -0.4219 0.0321 0.1363 124. (0.00029) RY*( 6) C 13 s( 0.01%)p 1.00( 29.83%)d 2.35( 70.16%) -0.0000 0.0006 0.0008 0.0072 -0.0015 0.0354 -0.0003 -0.0693 0.0007 -0.5406 -0.0936 -0.8298 -0.0505 0.0018 -0.0410 125. (0.00027) RY*( 7) C 13 s( 2.30%)p 0.39( 0.90%)d42.16( 96.80%) 0.0000 -0.0001 0.1072 0.1071 0.0026 -0.0024 -0.0186 0.0931 0.0025 -0.0043 0.9760 -0.1150 0.0307 -0.0298 -0.0199 126. (0.00019) RY*( 8) C 13 s( 0.36%)p22.96( 8.35%)d99.99( 91.29%) 0.0000 -0.0155 0.0504 -0.0292 0.0334 -0.2843 0.0029 -0.0063 0.0011 -0.0390 0.0209 0.0208 0.0686 0.9222 -0.2382 127. (0.00005) RY*( 9) C 13 s( 68.12%)p 0.00( 0.18%)d 0.47( 31.70%) 128. (0.00001) RY*(10) C 13 s( 30.69%)p 0.00( 0.08%)d 2.26( 69.23%) 129. (0.00475) RY*( 1) C 14 s( 0.31%)p99.99( 95.21%)d14.32( 4.47%) 0.0000 -0.0126 0.0501 0.0214 -0.0099 -0.7176 0.0276 0.6495 -0.0039 -0.1207 0.1975 -0.0228 0.0251 0.0631 0.0248 130. (0.00352) RY*( 2) C 14 s( 0.06%)p99.99( 98.17%)d31.10( 1.77%) 0.0000 0.0075 0.0218 0.0061 0.0318 -0.6847 0.0076 -0.7125 0.0005 0.0647 -0.1222 0.0204 0.0005 0.0480 -0.0079 131. (0.00075) RY*( 3) C 14 s( 0.07%)p99.99( 25.84%)d99.99( 74.09%) -0.0000 -0.0001 0.0250 0.0087 -0.0003 0.0280 0.0010 -0.0692 0.0117 -0.5027 0.0645 0.6604 0.5337 -0.0978 -0.0785 132. (0.00043) RY*( 4) C 14 s( 0.42%)p99.99( 66.24%)d78.84( 33.34%) 0.0000 0.0004 0.0647 -0.0065 0.0016 0.0371 -0.0009 -0.1113 -0.0007 -0.8054 -0.0643 -0.5695 -0.0669 0.0086 -0.0210 133. (0.00034) RY*( 5) C 14 s( 95.29%)p 0.01( 0.59%)d 0.04( 4.12%) -0.0000 0.0028 0.9738 0.0674 0.0145 0.0291 -0.0155 0.0073 0.0021 0.0677 -0.0593 0.0236 -0.0410 -0.1882 -0.0070 134. (0.00008) RY*( 6) C 14 s( 2.52%)p 0.35( 0.88%)d38.34( 96.60%) 135. (0.00004) RY*( 7) C 14 s( 69.28%)p 0.00( 0.11%)d 0.44( 30.60%) 136. (0.00004) RY*( 8) C 14 s( 1.46%)p 3.80( 5.54%)d63.88( 93.01%) 137. (0.00001) RY*( 9) C 14 s( 0.82%)p 8.93( 7.35%)d99.99( 91.82%) 138. (0.00001) RY*(10) C 14 s( 29.81%)p 0.01( 0.21%)d 2.35( 69.99%) 139. (0.00438) RY*( 1) C 15 s( 0.03%)p99.99( 92.86%)d99.99( 7.11%) 0.0000 -0.0111 0.0138 0.0024 0.0217 0.3628 0.0185 0.8892 -0.0019 -0.0745 -0.2145 0.0315 0.0125 0.1538 0.0173 140. (0.00262) RY*( 2) C 15 s( 0.83%)p99.99( 96.99%)d 2.64( 2.18%) -0.0000 -0.0150 0.0865 0.0238 0.0168 -0.9093 -0.0214 0.3721 0.0029 -0.0631 -0.0599 0.0180 -0.0147 -0.1328 0.0079 141. (0.00059) RY*( 3) C 15 s( 0.94%)p33.31( 31.46%)d71.55( 67.59%) -0.0000 0.0006 0.0971 0.0050 -0.0024 -0.0012 -0.0016 0.0478 -0.0069 0.5588 0.1175 0.6672 -0.4400 0.0356 0.1490 142. (0.00041) RY*( 4) C 15 s( 19.17%)p 2.47( 47.39%)d 1.74( 33.44%) -0.0000 0.0015 0.4357 0.0431 -0.0065 0.0094 -0.0043 0.0551 0.0043 0.6861 -0.0577 -0.5651 0.0746 -0.0083 -0.0779 143. (0.00032) RY*( 5) C 15 s( 78.63%)p 0.20( 15.84%)d 0.07( 5.53%) -0.0000 0.0035 0.8831 0.0804 -0.0106 0.0899 -0.0086 -0.0768 0.0002 -0.3798 0.0244 0.2238 0.0494 -0.0466 0.0071 144. (0.00009) RY*( 6) C 15 s( 4.48%)p 0.41( 1.83%)d20.94( 93.70%) 145. (0.00004) RY*( 7) C 15 s( 56.55%)p 0.00( 0.22%)d 0.76( 43.23%) 146. (0.00004) RY*( 8) C 15 s( 0.32%)p22.39( 7.25%)d99.99( 92.42%) 147. (0.00002) RY*( 9) C 15 s( 0.28%)p21.61( 6.07%)d99.99( 93.65%) 148. (0.00001) RY*(10) C 15 s( 38.83%)p 0.01( 0.20%)d 1.57( 60.96%) 149. (0.00080) RY*( 1) H 16 s(100.00%) -0.0011 1.0000 150. (0.00165) RY*( 1) H 17 s(100.00%) -0.0031 1.0000 151. (0.01291) RY*( 1) N 18 s( 3.17%)p30.29( 95.96%)d 0.28( 0.88%) -0.0000 0.0346 0.1713 0.0338 -0.0261 0.2813 -0.0524 0.9301 0.0056 -0.1094 -0.0582 0.0103 0.0065 0.0723 0.0005 152. (0.00581) RY*( 2) N 18 s( 0.42%)p99.74( 41.81%)d99.99( 57.77%) 0.0000 0.0331 -0.0302 0.0467 -0.0205 0.6097 0.0010 -0.2078 -0.0009 0.0524 0.3370 -0.0180 0.1085 0.6721 0.0175 153. (0.00538) RY*( 3) N 18 s( 0.00%)p 1.00( 9.74%)d 9.27( 90.26%) 0.0000 -0.0000 0.0003 0.0000 -0.0018 0.0129 0.0056 -0.0393 0.0439 -0.3061 -0.0325 0.0616 0.9163 -0.1246 -0.2065 154. (0.00315) RY*( 4) N 18 s( 9.20%)p 4.54( 41.75%)d 5.33( 49.05%) -0.0000 0.0289 0.2813 0.1098 -0.0001 0.5930 -0.0315 -0.2482 0.0040 0.0571 -0.6218 0.0763 -0.0874 -0.2850 -0.0953 155. (0.00125) RY*( 5) N 18 s( 2.92%)p 3.39( 9.90%)d29.88( 87.18%) 0.0000 0.0136 0.1421 0.0938 0.0115 0.3124 0.0197 -0.0303 -0.0029 -0.0004 0.6757 -0.1395 -0.0676 -0.6237 -0.0461 156. (0.00121) RY*( 6) N 18 s( 0.00%)p 1.00( 27.93%)d 2.58( 72.07%) 0.0000 0.0005 0.0023 0.0039 -0.0005 -0.0104 0.0038 0.0676 0.0237 0.5235 0.1256 0.8269 0.1225 -0.0720 0.0296 157. (0.00021) RY*( 7) N 18 s( 76.38%)p 0.03( 2.60%)d 0.28( 21.02%) -0.0000 0.0042 0.7651 -0.4224 -0.0333 -0.1261 -0.0217 -0.0921 0.0014 0.0072 0.0652 -0.0334 0.1130 0.0849 0.4299 158. (0.00008) RY*( 8) N 18 s( 71.93%)p 0.11( 8.14%)d 0.28( 19.93%) 159. (0.00002) RY*( 9) N 18 s( 0.03%)p99.99( 62.54%)d99.99( 37.43%) 160. (0.00001) RY*(10) N 18 s( 36.07%)p 0.00( 0.04%)d 1.77( 63.89%) 161. (0.00251) RY*( 1) O 19 s( 1.14%)p82.95( 94.69%)d 3.65( 4.17%) 0.0000 -0.0027 0.0820 0.0684 -0.0033 0.8640 0.0012 -0.4383 -0.0004 0.0908 -0.0815 0.0014 -0.0213 -0.1842 0.0254 162. (0.00200) RY*( 2) O 19 s( 0.00%)p 1.00( 92.35%)d 0.08( 7.64%) 0.0000 -0.0000 0.0011 0.0006 -0.0011 -0.0376 0.0035 0.1233 0.0268 0.9519 -0.0008 -0.0905 -0.2535 0.0366 0.0516 163. (0.00071) RY*( 3) O 19 s( 70.55%)p 0.30( 21.31%)d 0.12( 8.14%) 0.0000 0.0076 0.7925 0.2781 0.0097 0.1349 0.0310 0.4371 -0.0037 -0.0524 0.2655 -0.0410 0.0061 -0.0920 0.0276 164. (0.00006) RY*( 4) O 19 s( 5.52%)p10.76( 59.42%)d 6.35( 35.06%) 165. (0.00003) RY*( 5) O 19 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 166. (0.00001) RY*( 6) O 19 s( 17.56%)p 1.08( 19.03%)d 3.61( 63.41%) 167. (0.00001) RY*( 7) O 19 s( 97.80%)p 0.02( 1.56%)d 0.01( 0.64%) 168. (0.00000) RY*( 8) O 19 s( 0.00%)p 1.00( 7.09%)d13.11( 92.91%) 169. (0.00001) RY*( 9) O 19 s( 7.22%)p 0.59( 4.25%)d12.27( 88.53%) 170. (0.00000) RY*(10) O 19 s( 0.06%)p 9.83( 0.58%)d99.99( 99.36%) 171. (0.00163) RY*( 1) O 20 s( 72.08%)p 0.34( 24.57%)d 0.05( 3.35%) 0.0000 0.0053 0.8412 0.1150 0.0193 -0.3010 -0.0320 0.3870 0.0050 -0.0630 -0.1788 0.0245 -0.0146 -0.0152 -0.0206 172. (0.00096) RY*( 2) O 20 s( 0.38%)p99.99( 96.24%)d 8.77( 3.37%) -0.0000 -0.0021 -0.0166 0.0597 -0.0044 -0.7922 0.0033 -0.5769 -0.0006 0.0438 0.0423 -0.0133 -0.0196 -0.1768 0.0110 173. (0.00066) RY*( 3) O 20 s( 0.00%)p 1.00( 94.32%)d 0.06( 5.68%) 0.0000 -0.0000 0.0002 -0.0000 -0.0002 0.0390 0.0007 -0.1266 0.0050 -0.9621 -0.0209 -0.0879 0.2119 -0.0251 -0.0556 174. (0.00001) RY*( 4) O 20 s( 25.30%)p 2.94( 74.26%)d 0.02( 0.43%) 175. (0.00002) RY*( 5) O 20 s( 2.31%)p 0.58( 1.33%)d41.67( 96.36%) 176. (0.00000) RY*( 6) O 20 s( 99.44%)p 0.00( 0.50%)d 0.00( 0.06%) 177. (0.00001) RY*( 7) O 20 s( 0.04%)p 8.22( 0.36%)d99.99( 99.59%) 178. (0.00001) RY*( 8) O 20 s( 0.02%)p99.99( 3.09%)d99.99( 96.89%) 179. (0.00000) RY*( 9) O 20 s( 0.01%)p99.99( 5.17%)d99.99( 94.82%) 180. (0.00000) RY*(10) O 20 s( 0.24%)p 2.50( 0.60%)d99.99( 99.17%) 181. (0.00141) RY*( 1) H 21 s(100.00%) -0.0027 1.0000 182. (0.00123) RY*( 1) H 22 s(100.00%) -0.0024 1.0000 183. (0.00284) RY*( 1)Cl 23 s( 0.00%)p 1.00( 55.96%)d 0.79( 44.04%) -0.0000 0.0000 0.0002 0.0002 0.0006 -0.0000 0.0002 -0.1655 0.0000 -0.0022 0.3697 0.0000 0.0020 -0.6289 0.1936 -0.1014 0.2198 0.2003 0.5515 184. (0.00257) RY*( 2)Cl 23 s( 0.82%)p64.45( 52.85%)d56.50( 46.33%) -0.0000 -0.0000 0.0028 0.0904 0.0035 0.0000 -0.0066 0.6060 -0.0000 0.0083 0.3915 -0.0000 0.0070 0.0878 -0.2785 -0.2627 -0.1660 0.5345 -0.0590 185. (0.00111) RY*( 3)Cl 23 s( 31.25%)p 1.78( 55.50%)d 0.42( 13.25%) -0.0000 -0.0000 0.0187 0.5564 0.0509 0.0000 -0.0350 -0.3639 -0.0000 0.0645 0.5083 -0.0000 0.0481 0.3956 0.2619 0.1441 -0.2062 0.0229 0.0094 186. (0.00012) RY*( 4)Cl 23 s( 19.79%)p 0.35( 6.91%)d 3.70( 73.30%) 0.0000 0.0000 -0.0081 0.4398 0.0661 -0.0000 0.0147 -0.2309 0.0000 -0.0133 -0.1236 0.0000 -0.0109 0.0043 -0.5927 0.0358 0.5916 0.1629 -0.0621 187. (0.00007) RY*( 5)Cl 23 s( 1.36%)p13.38( 18.15%)d59.34( 80.49%) 188. (0.00007) RY*( 6)Cl 23 s( 0.84%)p 2.93( 2.45%)d99.99( 96.71%) 189. (0.00003) RY*( 7)Cl 23 s( 21.84%)p 1.11( 24.22%)d 2.47( 53.94%) 190. (0.00001) RY*( 8)Cl 23 s( 24.87%)p 1.69( 42.09%)d 1.33( 33.04%) 191. (0.00000) RY*( 9)Cl 23 s( 98.73%)p 0.00( 0.42%)d 0.01( 0.85%) 192. (0.00001) RY*(10)Cl 23 s( 0.32%)p99.99( 42.12%)d99.99( 57.56%) 193. (0.02642) BD*( 1) C 1 - C 2 ( 47.66%) 0.6904* C 1 s( 27.54%)p 2.63( 72.42%)d 0.00( 0.04%) -0.0000 -0.5248 0.0047 -0.0012 -0.2671 -0.0120 -0.7337 0.0064 0.3379 0.0102 -0.0087 0.0051 0.0124 0.0111 0.0046 ( 52.34%) -0.7235* C 2 s( 26.71%)p 2.74( 73.25%)d 0.00( 0.04%) -0.0004 -0.5167 0.0078 -0.0028 0.2465 -0.0113 0.7615 0.0117 -0.3026 0.0026 -0.0095 0.0039 0.0115 0.0122 0.0068 194. (0.02905) BD*( 1) C 1 - C 6 ( 47.36%) 0.6882* C 1 s( 27.35%)p 2.65( 72.61%)d 0.00( 0.04%) -0.0001 -0.5230 0.0046 -0.0014 -0.2811 -0.0126 0.1095 0.0055 -0.7968 -0.0060 0.0024 -0.0097 0.0052 -0.0010 -0.0164 ( 52.64%) -0.7255* C 6 s( 26.86%)p 2.72( 73.09%)d 0.00( 0.04%) -0.0005 -0.5183 0.0072 -0.0030 0.2593 -0.0054 -0.0685 0.0069 0.8117 0.0064 0.0008 -0.0107 0.0026 -0.0017 -0.0177 195. (0.04576) BD*( 1) C 1 - C 10 ( 49.74%) 0.7052* C 1 s( 26.96%)p 2.71( 72.98%)d 0.00( 0.06%) -0.0002 -0.5192 0.0047 -0.0002 0.8481 0.0025 0.0871 0.0050 0.0533 0.0084 -0.0049 -0.0034 -0.0013 -0.0199 0.0120 ( 50.26%) -0.7090* C 10 s( 31.15%)p 2.21( 68.81%)d 0.00( 0.04%) -0.0000 -0.5581 -0.0060 0.0012 -0.8276 0.0226 -0.0474 0.0028 -0.0198 0.0080 -0.0016 -0.0007 0.0002 -0.0156 0.0113 196. (0.04471) BD*( 1) C 1 -Cl 23 ( 54.56%) 0.7387* C 1 s( 18.15%)p 4.50( 81.65%)d 0.01( 0.19%) -0.0000 0.4257 0.0178 -0.0033 0.3593 0.0046 -0.6636 0.0121 -0.4969 0.0001 -0.0211 -0.0158 0.0317 -0.0146 -0.0025 ( 45.44%) -0.6741*Cl 23 s( 18.59%)p 4.36( 80.97%)d 0.02( 0.44%) -0.0000 0.0003 0.4285 -0.0471 0.0004 -0.0001 -0.3643 0.0195 0.0001 0.6557 -0.0390 0.0001 0.4943 -0.0277 -0.0338 -0.0261 0.0466 -0.0207 -0.0028 197. (0.00588) BD*( 1) C 2 - H 3 ( 37.46%) 0.6121* C 2 s( 24.21%)p 3.13( 75.73%)d 0.00( 0.06%) 0.0000 -0.4920 -0.0025 0.0008 0.2627 -0.0191 -0.0912 -0.0150 0.8242 0.0017 0.0015 -0.0138 0.0027 -0.0023 -0.0204 ( 62.54%) -0.7908* H 3 s(100.00%) -1.0000 -0.0010 198. (0.00936) BD*( 1) C 2 - H 4 ( 38.40%) 0.6196* C 2 s( 24.43%)p 3.09( 75.51%)d 0.00( 0.07%) 0.0002 -0.4942 -0.0036 0.0006 0.3478 -0.0188 -0.6371 -0.0189 -0.4769 0.0078 0.0135 0.0112 -0.0177 0.0065 -0.0000 ( 61.60%) -0.7849* H 4 s(100.00%) -1.0000 -0.0009 199. (0.00615) BD*( 1) C 2 - H 5 ( 37.35%) 0.6112* C 2 s( 24.57%)p 3.07( 75.37%)d 0.00( 0.06%) 0.0000 -0.4957 0.0022 0.0007 -0.8649 0.0070 -0.0668 -0.0170 -0.0276 0.0116 -0.0019 -0.0026 -0.0007 -0.0209 0.0122 ( 62.65%) -0.7915* H 5 s(100.00%) -1.0000 -0.0010 200. (0.00565) BD*( 1) C 6 - H 7 ( 37.78%) 0.6146* C 6 s( 24.33%)p 3.11( 75.61%)d 0.00( 0.06%) 0.0000 -0.4932 -0.0004 0.0007 0.2464 -0.0113 0.7661 -0.0067 -0.3286 -0.0156 -0.0121 0.0048 0.0127 0.0151 0.0082 ( 62.22%) -0.7888* H 7 s(100.00%) -1.0000 -0.0007 201. (0.00674) BD*( 1) C 6 - H 8 ( 37.67%) 0.6138* C 6 s( 24.26%)p 3.12( 75.68%)d 0.00( 0.06%) 0.0001 -0.4925 -0.0009 0.0009 -0.8669 0.0038 -0.0563 0.0052 -0.0419 -0.0190 -0.0034 -0.0001 -0.0003 -0.0212 0.0125 ( 62.33%) -0.7895* H 8 s(100.00%) -1.0000 -0.0013 202. (0.00808) BD*( 1) C 6 - H 9 ( 37.94%) 0.6160* C 6 s( 24.49%)p 3.08( 75.45%)d 0.00( 0.06%) 0.0002 -0.4948 -0.0021 0.0007 0.3458 -0.0088 -0.6358 0.0073 -0.4798 -0.0182 0.0140 0.0095 -0.0168 0.0084 0.0028 ( 62.06%) -0.7878* H 9 s(100.00%) -1.0000 -0.0008 203. (0.02053) BD*( 1) C 10 - C 11 ( 48.86%) 0.6990* C 10 s( 34.26%)p 1.92( 65.70%)d 0.00( 0.04%) 0.0002 -0.5853 0.0052 -0.0005 0.3552 -0.0022 0.7236 0.0111 -0.0839 -0.0000 -0.0133 0.0018 0.0035 0.0094 0.0106 ( 51.14%) -0.7151* C 11 s( 34.49%)p 1.90( 65.47%)d 0.00( 0.04%) 0.0000 -0.5873 0.0053 -0.0018 -0.3737 -0.0190 -0.7133 0.0012 0.0763 -0.0004 -0.0126 0.0009 0.0033 0.0113 0.0116 204. (0.02150) BD*( 1) C 10 - C 15 ( 48.99%) 0.6999* C 10 s( 34.54%)p 1.89( 65.42%)d 0.00( 0.04%) 0.0003 -0.5877 0.0053 -0.0008 0.4324 0.0004 -0.6750 -0.0106 0.1071 0.0006 0.0150 -0.0026 0.0033 0.0061 0.0106 ( 51.01%) -0.7142* C 15 s( 34.25%)p 1.92( 65.71%)d 0.00( 0.04%) -0.0000 -0.5852 0.0049 -0.0019 -0.4575 -0.0168 0.6610 -0.0013 -0.1029 -0.0012 0.0146 -0.0028 0.0043 0.0072 0.0111 205. (0.33087) BD*( 2) C 10 - C 15 ( 52.02%) 0.7213* C 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 0.0028 0.0028 -0.0002 -0.0333 -0.0010 0.1334 0.0008 0.9903 -0.0004 -0.0025 -0.0167 0.0100 -0.0009 -0.0031 ( 47.98%) -0.6926* C 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0010 0.0003 -0.0000 -0.0358 -0.0003 0.1285 0.0000 0.9909 -0.0035 0.0006 -0.0002 -0.0185 0.0025 0.0046 206. (0.01184) BD*( 1) C 11 - C 12 ( 50.22%) 0.7087* C 11 s( 34.38%)p 1.91( 65.58%)d 0.00( 0.04%) 0.0000 0.5862 -0.0107 0.0002 -0.8063 -0.0105 -0.0624 -0.0342 -0.0234 0.0039 -0.0007 0.0014 -0.0004 0.0171 -0.0113 ( 49.78%) -0.7055* C 12 s( 35.51%)p 1.81( 64.45%)d 0.00( 0.04%) -0.0002 0.5958 -0.0093 0.0003 0.8001 0.0141 0.0482 -0.0314 0.0289 0.0044 0.0055 0.0008 -0.0003 0.0151 -0.0112 207. (0.28365) BD*( 2) C 11 - C 12 ( 48.66%) 0.6975* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0048 -0.0020 -0.0004 0.0424 0.0012 -0.1321 0.0011 -0.9901 0.0058 0.0024 0.0170 -0.0096 0.0003 0.0031 ( 51.34%) -0.7165* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0008 -0.0007 -0.0001 0.0430 0.0000 -0.1304 0.0005 -0.9903 0.0066 -0.0018 -0.0171 -0.0119 0.0023 0.0013 208. (0.01189) BD*( 1) C 11 - H 22 ( 36.85%) 0.6070* C 11 s( 31.08%)p 2.22( 68.86%)d 0.00( 0.05%) -0.0004 0.5574 0.0120 -0.0015 0.4548 -0.0147 -0.6846 0.0044 0.1135 -0.0028 -0.0176 0.0033 -0.0047 -0.0072 -0.0118 ( 63.15%) -0.7947* H 22 s(100.00%) 1.0000 0.0024 209. (0.01921) BD*( 1) C 12 - C 13 ( 51.09%) 0.7148* C 12 s( 33.73%)p 1.96( 66.22%)d 0.00( 0.05%) 0.0000 0.5807 -0.0079 0.0012 -0.4680 -0.0260 0.6566 -0.0067 -0.1063 -0.0002 -0.0167 0.0028 -0.0043 -0.0067 -0.0119 ( 48.91%) -0.6993* C 13 s( 38.00%)p 1.63( 61.97%)d 0.00( 0.04%) -0.0003 0.6164 0.0010 0.0012 0.3855 -0.0146 -0.6782 -0.0089 0.1043 0.0004 -0.0136 0.0021 -0.0039 -0.0082 -0.0098 210. (0.01152) BD*( 1) C 12 - H 21 ( 36.35%) 0.6029* C 12 s( 30.72%)p 2.25( 69.23%)d 0.00( 0.05%) -0.0002 0.5541 0.0129 -0.0012 -0.3707 0.0090 -0.7403 0.0101 0.0819 -0.0012 0.0158 -0.0016 -0.0035 -0.0104 -0.0119 ( 63.65%) -0.7978* H 21 s(100.00%) 1.0000 0.0027 211. (0.01850) BD*( 1) C 13 - C 14 ( 48.85%) 0.6989* C 13 s( 37.80%)p 1.64( 62.16%)d 0.00( 0.04%) 0.0002 -0.6148 -0.0005 -0.0013 -0.3072 0.0177 -0.7213 -0.0071 0.0811 0.0018 -0.0117 0.0013 0.0032 0.0110 0.0097 ( 51.15%) -0.7152* C 14 s( 33.76%)p 1.96( 66.19%)d 0.00( 0.05%) -0.0000 -0.5810 0.0081 -0.0012 0.3844 0.0270 0.7124 -0.0038 -0.0768 0.0017 -0.0145 0.0015 0.0036 0.0109 0.0120 212. (0.37705) BD*( 2) C 13 - C 14 ( 44.40%) 0.6663* C 13 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 -0.0006 -0.0003 -0.0000 0.0423 -0.0003 -0.1288 0.0012 -0.9907 0.0091 -0.0005 -0.0064 -0.0096 0.0016 0.0017 ( 55.60%) -0.7457* C 14 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0021 -0.0002 -0.0000 0.0450 -0.0001 -0.1293 0.0001 -0.9903 -0.0001 -0.0010 -0.0005 0.0214 -0.0027 -0.0051 213. (0.08569) BD*( 1) C 13 - N 18 ( 62.78%) 0.7924* C 13 s( 24.10%)p 3.14( 75.76%)d 0.01( 0.14%) -0.0001 0.4908 -0.0112 -0.0040 -0.8682 -0.0099 -0.0521 0.0046 -0.0305 -0.0010 0.0035 0.0022 0.0003 0.0325 -0.0180 ( 37.22%) -0.6100* N 18 s( 39.20%)p 1.55( 60.74%)d 0.00( 0.05%) 0.0001 0.6255 0.0284 -0.0020 0.7758 -0.0290 0.0646 0.0037 0.0237 -0.0017 0.0002 0.0014 0.0012 0.0217 -0.0074 214. (0.01222) BD*( 1) C 14 - C 15 ( 50.04%) 0.7074* C 14 s( 35.28%)p 1.83( 64.68%)d 0.00( 0.04%) -0.0002 0.5939 -0.0102 0.0001 0.8010 0.0109 0.0551 0.0331 0.0304 -0.0038 -0.0014 0.0019 -0.0005 0.0163 -0.0111 ( 49.96%) -0.7068* C 15 s( 34.57%)p 1.89( 65.39%)d 0.00( 0.04%) 0.0000 0.5879 -0.0099 0.0004 -0.8064 -0.0140 -0.0416 0.0318 -0.0231 -0.0054 0.0048 0.0006 -0.0003 0.0163 -0.0114 215. (0.01172) BD*( 1) C 14 - H 17 ( 36.00%) 0.6000* C 14 s( 30.93%)p 2.23( 69.02%)d 0.00( 0.05%) 0.0002 -0.5560 -0.0135 0.0011 0.4548 -0.0079 -0.6865 0.0114 0.1091 -0.0017 0.0174 -0.0028 0.0042 0.0064 0.0115 ( 64.00%) -0.8000* H 17 s(100.00%) -1.0000 -0.0031 216. (0.01255) BD*( 1) C 15 - H 16 ( 37.37%) 0.6113* C 15 s( 31.12%)p 2.21( 68.83%)d 0.00( 0.05%) 0.0004 -0.5577 -0.0110 0.0018 -0.3710 0.0199 -0.7372 0.0036 0.0816 -0.0002 -0.0157 0.0014 0.0034 0.0115 0.0122 ( 62.63%) -0.7914* H 16 s(100.00%) -1.0000 -0.0011 217. (0.03275) BD*( 1) N 18 - O 19 ( 52.09%) 0.7217* N 18 s( 32.02%)p 2.12( 67.84%)d 0.00( 0.14%) -0.0001 -0.5641 0.0446 -0.0011 0.3972 0.0506 0.7143 0.0456 -0.0760 -0.0038 -0.0256 0.0031 0.0052 0.0210 0.0153 ( 47.91%) -0.6922* O 19 s( 23.91%)p 3.18( 75.94%)d 0.01( 0.15%) -0.0000 -0.4873 0.0407 -0.0022 -0.3827 0.0053 -0.7779 0.0185 0.0859 -0.0022 -0.0275 0.0032 0.0053 0.0197 0.0168 218. (0.56953) BD*( 2) N 18 - O 19 ( 57.78%) 0.7601* N 18 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) -0.0000 0.0003 0.0001 -0.0000 -0.0412 0.0005 0.1285 -0.0015 0.9894 -0.0114 0.0002 -0.0143 -0.0480 0.0069 0.0100 ( 42.22%) -0.6498* O 19 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) -0.0000 0.0001 0.0000 -0.0000 -0.0409 0.0006 0.1293 -0.0019 0.9894 -0.0141 0.0015 0.0251 0.0413 -0.0065 -0.0076 219. (0.09902) BD*( 1) N 18 - O 20 ( 44.72%) 0.6687* N 18 s( 28.66%)p 2.49( 71.27%)d 0.00( 0.08%) -0.0001 0.5353 0.0043 0.0028 -0.4858 -0.0192 0.6814 0.0095 -0.1089 -0.0021 -0.0235 0.0034 -0.0044 -0.0090 -0.0099 ( 55.28%) -0.7435* O 20 s( 10.05%)p 8.94( 89.79%)d 0.02( 0.17%) 0.0000 0.3139 -0.0434 0.0028 0.5359 0.0059 -0.7715 -0.0152 0.1238 0.0022 -0.0332 0.0052 -0.0073 -0.0121 -0.0183 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 111.3 71.9 114.1 69.0 3.9 69.6 253.1 1.4 2. BD ( 1) C 1 - C 6 18.7 343.9 21.5 338.6 3.3 162.3 166.4 1.3 3. BD ( 1) C 1 - C 10 91.9 183.7 94.1 186.2 3.3 89.2 3.2 1.2 5. BD ( 1) C 2 - H 3 161.3 163.9 162.2 156.4 2.5 -- -- -- 6. BD ( 1) C 2 - H 4 56.6 118.6 57.4 116.6 1.9 -- -- -- 7. BD ( 1) C 2 - H 5 88.1 3.7 88.9 5.6 2.1 -- -- -- 8. BD ( 1) C 6 - H 7 68.7 251.9 66.6 252.8 2.3 -- -- -- 9. BD ( 1) C 6 - H 8 88.1 3.7 86.0 3.4 2.1 -- -- -- 10. BD ( 1) C 6 - H 9 56.6 118.6 55.1 118.2 1.5 -- -- -- 11. BD ( 1) C 10 - C 11 84.4 243.3 84.1 244.3 1.1 95.3 61.1 2.2 12. BD ( 1) C 10 - C 15 97.5 123.7 97.6 122.3 1.4 82.7 305.7 2.0 13. BD ( 2) C 10 - C 15 97.5 123.7 8.0 104.4 90.0 172.3 285.7 90.2 14. BD ( 1) C 11 - C 12 91.9 183.7 91.4 186.7 3.1 87.7 1.2 2.5 15. BD ( 2) C 11 - C 12 91.9 183.7 172.0 288.4 90.1 172.1 288.3 89.9 17. BD ( 1) C 12 - C 13 97.5 123.7 97.4 127.2 3.5 82.4 298.4 5.3 19. BD ( 1) C 13 - C 14 95.6 63.3 96.0 68.3 5.0 84.8 239.9 3.4 20. BD ( 2) C 13 - C 14 95.6 63.3 7.8 108.2 90.0 172.1 289.1 90.1 21. BD ( 1) C 13 - N 18 91.9 183.7 -- -- -- 88.3 5.2 1.6 22. BD ( 1) C 14 - C 15 88.1 3.7 88.1 6.2 2.5 92.0 180.7 3.0 24. BD ( 1) C 15 - H 16 95.6 63.3 95.7 64.4 1.1 -- -- -- 25. BD ( 1) N 18 - O 19 84.4 243.3 84.8 239.5 3.8 -- -- -- 26. BD ( 2) N 18 - O 19 84.4 243.3 7.8 107.8 90.0 7.8 107.6 90.0 27. BD ( 1) N 18 - O 20 97.5 123.7 97.4 126.2 2.5 -- -- -- 46. LP ( 2) O 19 -- -- 84.5 332.7 -- -- -- -- 48. LP ( 2) O 20 -- -- 92.3 34.7 -- -- -- -- 49. LP ( 3) O 20 -- -- 172.2 287.9 -- -- -- -- 51. LP ( 2)Cl 23 -- -- 34.6 308.0 -- -- -- -- 52. LP ( 3)Cl 23 -- -- 94.5 31.7 -- -- -- -- 205. BD*( 2) C 10 - C 15 97.5 123.7 8.0 104.4 90.0 172.3 285.7 90.2 207. BD*( 2) C 11 - C 12 91.9 183.7 172.0 288.4 90.1 172.1 288.3 89.9 212. BD*( 2) C 13 - C 14 95.6 63.3 7.8 108.2 90.0 172.1 289.1 90.1 218. BD*( 2) N 18 - O 19 84.4 243.3 7.8 107.8 90.0 7.8 107.6 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 76. RY*( 1) C 6 0.84 1.38 0.031 1. BD ( 1) C 1 - C 2 / 90. RY*( 2) C 10 0.94 1.70 0.036 1. BD ( 1) C 1 - C 2 /194. BD*( 1) C 1 - C 6 0.97 0.96 0.027 1. BD ( 1) C 1 - C 2 /195. BD*( 1) C 1 - C 10 1.22 0.98 0.031 1. BD ( 1) C 1 - C 2 /199. BD*( 1) C 2 - H 5 0.62 1.08 0.023 1. BD ( 1) C 1 - C 2 /200. BD*( 1) C 6 - H 7 1.53 1.07 0.036 1. BD ( 1) C 1 - C 2 /203. BD*( 1) C 10 - C 11 2.72 1.14 0.050 2. BD ( 1) C 1 - C 6 / 63. RY*( 1) C 2 1.11 1.47 0.036 2. BD ( 1) C 1 - C 6 / 91. RY*( 3) C 10 1.49 1.42 0.041 2. BD ( 1) C 1 - C 6 /183. RY*( 1)Cl 23 0.81 1.30 0.029 2. BD ( 1) C 1 - C 6 /193. BD*( 1) C 1 - C 2 1.01 0.96 0.028 2. BD ( 1) C 1 - C 6 /195. BD*( 1) C 1 - C 10 1.29 0.98 0.032 2. BD ( 1) C 1 - C 6 /197. BD*( 1) C 2 - H 3 1.62 1.07 0.037 2. BD ( 1) C 1 - C 6 /200. BD*( 1) C 6 - H 7 0.52 1.07 0.021 2. BD ( 1) C 1 - C 6 /201. BD*( 1) C 6 - H 8 0.52 1.07 0.021 2. BD ( 1) C 1 - C 6 /204. BD*( 1) C 10 - C 15 0.86 1.14 0.028 2. BD ( 1) C 1 - C 6 /205. BD*( 2) C 10 - C 15 2.27 0.63 0.037 3. BD ( 1) C 1 - C 10 / 64. RY*( 2) C 2 0.62 1.47 0.027 3. BD ( 1) C 1 - C 10 / 77. RY*( 2) C 6 0.94 1.47 0.034 3. BD ( 1) C 1 - C 10 / 99. RY*( 1) C 11 1.49 1.87 0.047 3. BD ( 1) C 1 - C 10 /139. RY*( 1) C 15 1.18 1.88 0.042 3. BD ( 1) C 1 - C 10 /184. RY*( 2)Cl 23 0.60 1.31 0.025 3. BD ( 1) C 1 - C 10 /193. BD*( 1) C 1 - C 2 0.80 0.98 0.025 3. BD ( 1) C 1 - C 10 /194. BD*( 1) C 1 - C 6 0.98 0.98 0.028 3. BD ( 1) C 1 - C 10 /199. BD*( 1) C 2 - H 5 1.29 1.10 0.034 3. BD ( 1) C 1 - C 10 /201. BD*( 1) C 6 - H 8 1.50 1.09 0.036 3. BD ( 1) C 1 - C 10 /203. BD*( 1) C 10 - C 11 1.79 1.16 0.041 3. BD ( 1) C 1 - C 10 /204. BD*( 1) C 10 - C 15 1.71 1.16 0.040 3. BD ( 1) C 1 - C 10 /206. BD*( 1) C 11 - C 12 1.89 1.16 0.042 3. BD ( 1) C 1 - C 10 /214. BD*( 1) C 14 - C 15 1.76 1.17 0.041 4. BD ( 1) C 1 -Cl 23 / 76. RY*( 1) C 6 0.77 1.48 0.030 4. BD ( 1) C 1 -Cl 23 /198. BD*( 1) C 2 - H 4 1.65 1.15 0.039 4. BD ( 1) C 1 -Cl 23 /202. BD*( 1) C 6 - H 9 1.64 1.16 0.039 4. BD ( 1) C 1 -Cl 23 /204. BD*( 1) C 10 - C 15 1.53 1.23 0.039 4. BD ( 1) C 1 -Cl 23 /205. BD*( 2) C 10 - C 15 1.04 0.72 0.027 5. BD ( 1) C 2 - H 3 / 53. RY*( 1) C 1 0.66 1.42 0.027 5. BD ( 1) C 2 - H 3 /194. BD*( 1) C 1 - C 6 2.90 0.85 0.045 6. BD ( 1) C 2 - H 4 /196. BD*( 1) C 1 -Cl 23 4.76 0.66 0.050 6. BD ( 1) C 2 - H 4 /216. BD*( 1) C 15 - H 16 1.08 0.97 0.029 7. BD ( 1) C 2 - H 5 / 53. RY*( 1) C 1 0.54 1.42 0.025 7. BD ( 1) C 2 - H 5 /195. BD*( 1) C 1 - C 10 2.98 0.87 0.046 8. BD ( 1) C 6 - H 7 / 54. RY*( 2) C 1 0.77 1.33 0.029 8. BD ( 1) C 6 - H 7 /193. BD*( 1) C 1 - C 2 2.92 0.85 0.045 9. BD ( 1) C 6 - H 8 /195. BD*( 1) C 1 - C 10 2.96 0.87 0.046 10. BD ( 1) C 6 - H 9 /196. BD*( 1) C 1 -Cl 23 4.78 0.65 0.050 11. BD ( 1) C 10 - C 11 / 53. RY*( 1) C 1 1.02 1.61 0.036 11. BD ( 1) C 10 - C 11 /110. RY*( 2) C 12 2.01 1.46 0.048 11. BD ( 1) C 10 - C 11 /140. RY*( 2) C 15 0.65 1.55 0.029 11. BD ( 1) C 10 - C 11 /193. BD*( 1) C 1 - C 2 0.85 1.04 0.027 11. BD ( 1) C 10 - C 11 /195. BD*( 1) C 1 - C 10 1.71 1.06 0.038 11. BD ( 1) C 10 - C 11 /204. BD*( 1) C 10 - C 15 3.01 1.22 0.054 11. BD ( 1) C 10 - C 11 /206. BD*( 1) C 11 - C 12 1.91 1.22 0.043 11. BD ( 1) C 10 - C 11 /208. BD*( 1) C 11 - H 22 1.01 1.16 0.031 11. BD ( 1) C 10 - C 11 /210. BD*( 1) C 12 - H 21 1.77 1.16 0.041 11. BD ( 1) C 10 - C 11 /216. BD*( 1) C 15 - H 16 1.91 1.15 0.042 12. BD ( 1) C 10 - C 15 / 53. RY*( 1) C 1 0.85 1.61 0.033 12. BD ( 1) C 10 - C 15 /130. RY*( 2) C 14 1.95 1.45 0.048 12. BD ( 1) C 10 - C 15 /195. BD*( 1) C 1 - C 10 1.89 1.06 0.040 12. BD ( 1) C 10 - C 15 /196. BD*( 1) C 1 -Cl 23 1.18 0.84 0.028 12. BD ( 1) C 10 - C 15 /203. BD*( 1) C 10 - C 11 2.94 1.22 0.054 12. BD ( 1) C 10 - C 15 /208. BD*( 1) C 11 - H 22 1.79 1.16 0.041 12. BD ( 1) C 10 - C 15 /214. BD*( 1) C 14 - C 15 2.07 1.23 0.045 12. BD ( 1) C 10 - C 15 /215. BD*( 1) C 14 - H 17 1.67 1.17 0.040 12. BD ( 1) C 10 - C 15 /216. BD*( 1) C 15 - H 16 1.14 1.15 0.032 13. BD ( 2) C 10 - C 15 /101. RY*( 3) C 11 0.90 1.76 0.039 13. BD ( 2) C 10 - C 15 /132. RY*( 4) C 14 1.48 1.28 0.043 13. BD ( 2) C 10 - C 15 /194. BD*( 1) C 1 - C 6 2.38 0.60 0.037 13. BD ( 2) C 10 - C 15 /196. BD*( 1) C 1 -Cl 23 2.69 0.40 0.032 13. BD ( 2) C 10 - C 15 /207. BD*( 2) C 11 - C 12 16.46 0.27 0.061 13. BD ( 2) C 10 - C 15 /212. BD*( 2) C 13 - C 14 23.73 0.26 0.070 14. BD ( 1) C 11 - C 12 / 89. RY*( 1) C 10 1.83 1.90 0.053 14. BD ( 1) C 11 - C 12 /119. RY*( 1) C 13 2.25 1.76 0.056 14. BD ( 1) C 11 - C 12 /195. BD*( 1) C 1 - C 10 3.17 1.05 0.052 14. BD ( 1) C 11 - C 12 /203. BD*( 1) C 10 - C 11 2.33 1.22 0.048 14. BD ( 1) C 11 - C 12 /208. BD*( 1) C 11 - H 22 0.95 1.15 0.030 14. BD ( 1) C 11 - C 12 /209. BD*( 1) C 12 - C 13 2.14 1.21 0.045 14. BD ( 1) C 11 - C 12 /210. BD*( 1) C 12 - H 21 1.00 1.16 0.030 14. BD ( 1) C 11 - C 12 /213. BD*( 1) C 13 - N 18 4.52 0.94 0.059 15. BD ( 2) C 11 - C 12 /205. BD*( 2) C 10 - C 15 21.84 0.27 0.069 15. BD ( 2) C 11 - C 12 /212. BD*( 2) C 13 - C 14 18.11 0.26 0.062 16. BD ( 1) C 11 - H 22 / 89. RY*( 1) C 10 1.17 1.74 0.040 16. BD ( 1) C 11 - H 22 /109. RY*( 1) C 12 0.97 1.73 0.037 16. BD ( 1) C 11 - H 22 /203. BD*( 1) C 10 - C 11 0.99 1.06 0.029 16. BD ( 1) C 11 - H 22 /204. BD*( 1) C 10 - C 15 3.96 1.06 0.058 16. BD ( 1) C 11 - H 22 /206. BD*( 1) C 11 - C 12 0.73 1.06 0.025 16. BD ( 1) C 11 - H 22 /209. BD*( 1) C 12 - C 13 3.37 1.05 0.053 17. BD ( 1) C 12 - C 13 /100. RY*( 2) C 11 1.71 1.47 0.045 17. BD ( 1) C 12 - C 13 /129. RY*( 1) C 14 0.64 1.91 0.031 17. BD ( 1) C 12 - C 13 /151. RY*( 1) N 18 1.40 1.77 0.045 17. BD ( 1) C 12 - C 13 /206. BD*( 1) C 11 - C 12 1.66 1.24 0.041 17. BD ( 1) C 12 - C 13 /208. BD*( 1) C 11 - H 22 1.80 1.17 0.041 17. BD ( 1) C 12 - C 13 /210. BD*( 1) C 12 - H 21 1.04 1.17 0.031 17. BD ( 1) C 12 - C 13 /211. BD*( 1) C 13 - C 14 3.00 1.23 0.054 17. BD ( 1) C 12 - C 13 /215. BD*( 1) C 14 - H 17 1.71 1.18 0.040 17. BD ( 1) C 12 - C 13 /219. BD*( 1) N 18 - O 20 1.87 0.84 0.036 18. BD ( 1) C 12 - H 21 / 99. RY*( 1) C 11 0.90 1.76 0.036 18. BD ( 1) C 12 - H 21 /120. RY*( 2) C 13 1.35 1.69 0.043 18. BD ( 1) C 12 - H 21 /203. BD*( 1) C 10 - C 11 3.42 1.06 0.054 18. BD ( 1) C 12 - H 21 /206. BD*( 1) C 11 - C 12 0.72 1.06 0.025 18. BD ( 1) C 12 - H 21 /209. BD*( 1) C 12 - C 13 0.63 1.05 0.023 18. BD ( 1) C 12 - H 21 /211. BD*( 1) C 13 - C 14 3.84 1.05 0.057 18. BD ( 1) C 12 - H 21 /213. BD*( 1) C 13 - N 18 0.52 0.78 0.018 19. BD ( 1) C 13 - C 14 /109. RY*( 1) C 12 0.69 1.91 0.033 19. BD ( 1) C 13 - C 14 /139. RY*( 1) C 15 0.91 1.95 0.038 19. BD ( 1) C 13 - C 14 /140. RY*( 2) C 15 1.08 1.57 0.037 19. BD ( 1) C 13 - C 14 /151. RY*( 1) N 18 0.67 1.77 0.031 19. BD ( 1) C 13 - C 14 /154. RY*( 4) N 18 0.64 2.47 0.036 19. BD ( 1) C 13 - C 14 /209. BD*( 1) C 12 - C 13 2.97 1.22 0.054 19. BD ( 1) C 13 - C 14 /210. BD*( 1) C 12 - H 21 1.78 1.17 0.041 19. BD ( 1) C 13 - C 14 /214. BD*( 1) C 14 - C 15 1.60 1.24 0.040 19. BD ( 1) C 13 - C 14 /215. BD*( 1) C 14 - H 17 1.06 1.18 0.032 19. BD ( 1) C 13 - C 14 /216. BD*( 1) C 15 - H 16 1.89 1.17 0.042 19. BD ( 1) C 13 - C 14 /217. BD*( 1) N 18 - O 19 1.69 1.09 0.038 20. BD ( 2) C 13 - C 14 /111. RY*( 3) C 12 1.03 1.78 0.042 20. BD ( 2) C 13 - C 14 /142. RY*( 4) C 15 0.91 1.40 0.035 20. BD ( 2) C 13 - C 14 /156. RY*( 6) N 18 0.76 1.81 0.036 20. BD ( 2) C 13 - C 14 /205. BD*( 2) C 10 - C 15 15.28 0.28 0.059 20. BD ( 2) C 13 - C 14 /207. BD*( 2) C 11 - C 12 20.09 0.28 0.068 20. BD ( 2) C 13 - C 14 /218. BD*( 2) N 18 - O 19 25.82 0.14 0.057 21. BD ( 1) C 13 - N 18 /109. RY*( 1) C 12 0.62 1.99 0.031 21. BD ( 1) C 13 - N 18 /129. RY*( 1) C 14 0.67 1.99 0.033 21. BD ( 1) C 13 - N 18 /161. RY*( 1) O 19 1.39 1.88 0.046 21. BD ( 1) C 13 - N 18 /172. RY*( 2) O 20 0.64 1.87 0.031 21. BD ( 1) C 13 - N 18 /206. BD*( 1) C 11 - C 12 1.23 1.31 0.036 21. BD ( 1) C 13 - N 18 /214. BD*( 1) C 14 - C 15 1.25 1.32 0.036 21. BD ( 1) C 13 - N 18 /219. BD*( 1) N 18 - O 20 1.30 0.91 0.031 22. BD ( 1) C 14 - C 15 / 90. RY*( 2) C 10 2.12 1.78 0.055 22. BD ( 1) C 14 - C 15 /119. RY*( 1) C 13 0.59 1.76 0.029 22. BD ( 1) C 14 - C 15 /120. RY*( 2) C 13 1.62 1.85 0.049 22. BD ( 1) C 14 - C 15 /195. BD*( 1) C 1 - C 10 3.37 1.05 0.054 22. BD ( 1) C 14 - C 15 /204. BD*( 1) C 10 - C 15 2.51 1.22 0.049 22. BD ( 1) C 14 - C 15 /211. BD*( 1) C 13 - C 14 2.03 1.21 0.044 22. BD ( 1) C 14 - C 15 /213. BD*( 1) C 13 - N 18 4.38 0.94 0.058 22. BD ( 1) C 14 - C 15 /215. BD*( 1) C 14 - H 17 0.98 1.16 0.030 22. BD ( 1) C 14 - C 15 /216. BD*( 1) C 15 - H 16 1.02 1.15 0.031 23. BD ( 1) C 14 - H 17 /120. RY*( 2) C 13 1.25 1.69 0.041 23. BD ( 1) C 14 - H 17 /139. RY*( 1) C 15 0.94 1.77 0.037 23. BD ( 1) C 14 - H 17 /204. BD*( 1) C 10 - C 15 3.58 1.05 0.055 23. BD ( 1) C 14 - H 17 /209. BD*( 1) C 12 - C 13 3.84 1.04 0.057 23. BD ( 1) C 14 - H 17 /211. BD*( 1) C 13 - C 14 0.68 1.05 0.024 23. BD ( 1) C 14 - H 17 /213. BD*( 1) C 13 - N 18 0.56 0.78 0.019 23. BD ( 1) C 14 - H 17 /214. BD*( 1) C 14 - C 15 0.72 1.06 0.025 24. BD ( 1) C 15 - H 16 / 89. RY*( 1) C 10 1.46 1.75 0.045 24. BD ( 1) C 15 - H 16 /129. RY*( 1) C 14 1.10 1.74 0.039 24. BD ( 1) C 15 - H 16 /203. BD*( 1) C 10 - C 11 3.76 1.06 0.056 24. BD ( 1) C 15 - H 16 /204. BD*( 1) C 10 - C 15 1.08 1.06 0.030 24. BD ( 1) C 15 - H 16 /211. BD*( 1) C 13 - C 14 3.27 1.05 0.052 24. BD ( 1) C 15 - H 16 /214. BD*( 1) C 14 - C 15 0.74 1.07 0.025 25. BD ( 1) N 18 - O 19 /119. RY*( 1) C 13 1.84 2.11 0.056 25. BD ( 1) N 18 - O 19 /151. RY*( 1) N 18 0.97 2.10 0.040 25. BD ( 1) N 18 - O 19 /211. BD*( 1) C 13 - C 14 0.71 1.56 0.030 25. BD ( 1) N 18 - O 19 /219. BD*( 1) N 18 - O 20 0.63 1.17 0.025 26. BD ( 2) N 18 - O 19 /173. RY*( 3) O 20 0.55 1.45 0.025 26. BD ( 2) N 18 - O 19 /212. BD*( 2) C 13 - C 14 3.86 0.44 0.040 26. BD ( 2) N 18 - O 19 /218. BD*( 2) N 18 - O 19 2.89 0.31 0.031 27. BD ( 1) N 18 - O 20 /119. RY*( 1) C 13 0.90 1.80 0.036 27. BD ( 1) N 18 - O 20 /161. RY*( 1) O 19 0.65 1.82 0.031 27. BD ( 1) N 18 - O 20 /209. BD*( 1) C 12 - C 13 1.43 1.25 0.038 27. BD ( 1) N 18 - O 20 /217. BD*( 1) N 18 - O 19 0.76 1.11 0.026 27. BD ( 1) N 18 - O 20 /219. BD*( 1) N 18 - O 20 0.69 0.86 0.022 28. CR ( 1) C 1 / 65. RY*( 3) C 2 0.85 11.25 0.087 28. CR ( 1) C 1 / 78. RY*( 3) C 6 0.75 11.25 0.082 28. CR ( 1) C 1 / 89. RY*( 1) C 10 0.91 11.34 0.091 28. CR ( 1) C 1 /196. BD*( 1) C 1 -Cl 23 1.62 10.28 0.117 28. CR ( 1) C 1 /203. BD*( 1) C 10 - C 11 0.55 10.66 0.069 28. CR ( 1) C 1 /204. BD*( 1) C 10 - C 15 0.53 10.66 0.068 29. CR ( 1) C 2 / 53. RY*( 1) C 1 1.49 10.97 0.114 29. CR ( 1) C 2 / 55. RY*( 3) C 1 0.52 10.91 0.067 30. CR ( 1) C 6 / 54. RY*( 2) C 1 1.70 10.87 0.122 31. CR ( 1) C 10 / 54. RY*( 2) C 1 1.02 10.90 0.094 31. CR ( 1) C 10 / 55. RY*( 3) C 1 0.92 10.93 0.090 31. CR ( 1) C 10 /100. RY*( 2) C 11 1.57 10.84 0.117 31. CR ( 1) C 10 /140. RY*( 2) C 15 1.27 10.94 0.105 31. CR ( 1) C 10 /206. BD*( 1) C 11 - C 12 0.56 10.61 0.069 31. CR ( 1) C 10 /208. BD*( 1) C 11 - H 22 0.57 10.54 0.069 31. CR ( 1) C 10 /214. BD*( 1) C 14 - C 15 0.57 10.61 0.070 31. CR ( 1) C 10 /216. BD*( 1) C 15 - H 16 0.61 10.54 0.072 32. CR ( 1) C 11 / 90. RY*( 2) C 10 2.19 11.16 0.140 32. CR ( 1) C 11 /109. RY*( 1) C 12 0.63 11.27 0.075 32. CR ( 1) C 11 /110. RY*( 2) C 12 1.02 10.83 0.094 32. CR ( 1) C 11 /182. RY*( 1) H 22 0.53 10.66 0.067 32. CR ( 1) C 11 /195. BD*( 1) C 1 - C 10 0.83 10.44 0.084 32. CR ( 1) C 11 /204. BD*( 1) C 10 - C 15 0.90 10.60 0.088 32. CR ( 1) C 11 /209. BD*( 1) C 12 - C 13 0.73 10.59 0.079 32. CR ( 1) C 11 /210. BD*( 1) C 12 - H 21 0.53 10.54 0.067 33. CR ( 1) C 12 /100. RY*( 2) C 11 1.06 10.85 0.096 33. CR ( 1) C 12 /119. RY*( 1) C 13 0.96 11.15 0.093 33. CR ( 1) C 12 /120. RY*( 2) C 13 1.47 11.24 0.115 33. CR ( 1) C 12 /181. RY*( 1) H 21 0.55 10.66 0.068 33. CR ( 1) C 12 /203. BD*( 1) C 10 - C 11 0.70 10.61 0.077 33. CR ( 1) C 12 /208. BD*( 1) C 11 - H 22 0.57 10.54 0.069 33. CR ( 1) C 12 /211. BD*( 1) C 13 - C 14 0.86 10.60 0.086 33. CR ( 1) C 12 /213. BD*( 1) C 13 - N 18 0.89 10.33 0.088 34. CR ( 1) C 13 /110. RY*( 2) C 12 1.57 10.90 0.117 34. CR ( 1) C 13 /130. RY*( 2) C 14 1.52 10.89 0.115 34. CR ( 1) C 13 /206. BD*( 1) C 11 - C 12 0.53 10.66 0.067 34. CR ( 1) C 13 /209. BD*( 1) C 12 - C 13 0.58 10.65 0.071 34. CR ( 1) C 13 /210. BD*( 1) C 12 - H 21 0.59 10.60 0.071 34. CR ( 1) C 13 /211. BD*( 1) C 13 - C 14 0.59 10.65 0.071 34. CR ( 1) C 13 /213. BD*( 1) C 13 - N 18 1.26 10.38 0.105 34. CR ( 1) C 13 /214. BD*( 1) C 14 - C 15 0.53 10.66 0.067 34. CR ( 1) C 13 /215. BD*( 1) C 14 - H 17 0.58 10.61 0.070 35. CR ( 1) C 14 /119. RY*( 1) C 13 2.25 11.15 0.142 35. CR ( 1) C 14 /140. RY*( 2) C 15 1.33 10.94 0.108 35. CR ( 1) C 14 /150. RY*( 1) H 17 0.57 10.67 0.070 35. CR ( 1) C 14 /204. BD*( 1) C 10 - C 15 0.73 10.61 0.079 35. CR ( 1) C 14 /209. BD*( 1) C 12 - C 13 0.89 10.60 0.087 35. CR ( 1) C 14 /213. BD*( 1) C 13 - N 18 0.84 10.33 0.085 35. CR ( 1) C 14 /216. BD*( 1) C 15 - H 16 0.60 10.54 0.071 36. CR ( 1) C 15 / 89. RY*( 1) C 10 1.49 11.28 0.116 36. CR ( 1) C 15 / 90. RY*( 2) C 10 0.92 11.16 0.090 36. CR ( 1) C 15 /129. RY*( 1) C 14 0.60 11.28 0.074 36. CR ( 1) C 15 /130. RY*( 2) C 14 1.13 10.83 0.099 36. CR ( 1) C 15 /149. RY*( 1) H 16 0.55 10.72 0.069 36. CR ( 1) C 15 /195. BD*( 1) C 1 - C 10 0.91 10.44 0.088 36. CR ( 1) C 15 /203. BD*( 1) C 10 - C 11 0.88 10.60 0.086 36. CR ( 1) C 15 /211. BD*( 1) C 13 - C 14 0.71 10.59 0.078 36. CR ( 1) C 15 /215. BD*( 1) C 14 - H 17 0.51 10.54 0.066 37. CR ( 1) N 18 /120. RY*( 2) C 13 0.95 15.58 0.109 37. CR ( 1) N 18 /219. BD*( 1) N 18 - O 20 1.51 14.55 0.136 38. CR ( 1) O 19 /151. RY*( 1) N 18 3.73 20.05 0.245 38. CR ( 1) O 19 /213. BD*( 1) C 13 - N 18 0.89 19.23 0.119 41. CR ( 2)Cl 23 / 53. RY*( 1) C 1 0.96 11.47 0.094 41. CR ( 2)Cl 23 / 55. RY*( 3) C 1 1.42 11.41 0.114 45. LP ( 1) O 19 /151. RY*( 1) N 18 8.17 1.87 0.111 45. LP ( 1) O 19 /213. BD*( 1) C 13 - N 18 4.10 1.06 0.060 45. LP ( 1) O 19 /219. BD*( 1) N 18 - O 20 1.22 0.94 0.031 46. LP ( 2) O 19 /152. RY*( 2) N 18 2.45 2.00 0.065 46. LP ( 2) O 19 /154. RY*( 4) N 18 1.46 2.05 0.050 46. LP ( 2) O 19 /211. BD*( 1) C 13 - C 14 0.50 0.81 0.019 46. LP ( 2) O 19 /213. BD*( 1) C 13 - N 18 10.54 0.54 0.068 46. LP ( 2) O 19 /219. BD*( 1) N 18 - O 20 23.41 0.42 0.089 47. LP ( 1) O 20 /151. RY*( 1) N 18 1.40 1.92 0.046 47. LP ( 1) O 20 /154. RY*( 4) N 18 1.86 2.62 0.062 47. LP ( 1) O 20 /213. BD*( 1) C 13 - N 18 2.54 1.10 0.048 47. LP ( 1) O 20 /217. BD*( 1) N 18 - O 19 1.12 1.24 0.033 48. LP ( 2) O 20 /151. RY*( 1) N 18 0.63 1.31 0.026 48. LP ( 2) O 20 /155. RY*( 5) N 18 0.68 2.54 0.037 48. LP ( 2) O 20 /213. BD*( 1) C 13 - N 18 4.51 0.49 0.043 48. LP ( 2) O 20 /217. BD*( 1) N 18 - O 19 7.47 0.63 0.062 49. LP ( 3) O 20 /153. RY*( 3) N 18 1.24 2.03 0.051 49. LP ( 3) O 20 /159. RY*( 9) N 18 0.60 1.40 0.030 49. LP ( 3) O 20 /218. BD*( 2) N 18 - O 19 74.35 0.11 0.083 50. LP ( 1)Cl 23 / 53. RY*( 1) C 1 1.91 1.84 0.053 50. LP ( 1)Cl 23 / 54. RY*( 2) C 1 0.50 1.75 0.026 50. LP ( 1)Cl 23 / 55. RY*( 3) C 1 2.68 1.78 0.062 51. LP ( 2)Cl 23 / 53. RY*( 1) C 1 0.54 1.23 0.023 51. LP ( 2)Cl 23 / 54. RY*( 2) C 1 0.78 1.13 0.027 51. LP ( 2)Cl 23 /193. BD*( 1) C 1 - C 2 1.88 0.65 0.031 51. LP ( 2)Cl 23 /194. BD*( 1) C 1 - C 6 4.48 0.65 0.048 51. LP ( 2)Cl 23 /195. BD*( 1) C 1 - C 10 0.66 0.67 0.019 51. LP ( 2)Cl 23 /202. BD*( 1) C 6 - H 9 1.09 0.76 0.026 52. LP ( 3)Cl 23 / 55. RY*( 3) C 1 0.63 1.16 0.024 52. LP ( 3)Cl 23 /193. BD*( 1) C 1 - C 2 2.71 0.65 0.038 52. LP ( 3)Cl 23 /195. BD*( 1) C 1 - C 10 4.61 0.67 0.050 52. LP ( 3)Cl 23 /198. BD*( 1) C 2 - H 4 0.69 0.75 0.020 52. LP ( 3)Cl 23 /205. BD*( 2) C 10 - C 15 0.63 0.32 0.014 205. BD*( 2) C 10 - C 15 /141. RY*( 3) C 15 0.98 1.48 0.084 205. BD*( 2) C 10 - C 15 /194. BD*( 1) C 1 - C 6 1.26 0.33 0.043 205. BD*( 2) C 10 - C 15 /196. BD*( 1) C 1 -Cl 23 1.96 0.13 0.033 207. BD*( 2) C 11 - C 12 /102. RY*( 4) C 11 1.30 1.08 0.089 207. BD*( 2) C 11 - C 12 /112. RY*( 4) C 12 1.58 1.05 0.096 212. BD*( 2) C 13 - C 14 /124. RY*( 6) C 13 0.58 1.50 0.061 212. BD*( 2) C 13 - C 14 /131. RY*( 3) C 14 1.08 1.57 0.085 212. BD*( 2) C 13 - C 14 /132. RY*( 4) C 14 0.57 1.02 0.050 212. BD*( 2) C 13 - C 14 /205. BD*( 2) C 10 - C 15 258.59 0.01 0.078 218. BD*( 2) N 18 - O 19 /153. RY*( 3) N 18 3.30 1.92 0.133 218. BD*( 2) N 18 - O 19 /162. RY*( 2) O 19 2.96 1.14 0.097 218. BD*( 2) N 18 - O 19 /168. RY*( 8) O 19 0.67 2.12 0.063 218. BD*( 2) N 18 - O 19 /212. BD*( 2) C 13 - C 14 13.65 0.13 0.054 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H10NO2Cl) 1. BD ( 1) C 1 - C 2 1.98189 -0.63301 203(v),200(v),195(g),194(g) 90(v),76(v),199(g) 2. BD ( 1) C 1 - C 6 1.97466 -0.63235 205(v),197(v),91(v),195(g) 63(v),193(g),204(v),183(v) 200(g),201(g) 3. BD ( 1) C 1 - C 10 1.97362 -0.65144 206(v),203(g),214(v),204(g) 201(v),99(v),199(v),139(v) 194(g),77(v),193(g),64(v) 184(v) 4. BD ( 1) C 1 -Cl 23 1.98053 -0.72371 198(v),202(v),204(v),205(v) 76(v) 5. BD ( 1) C 2 - H 3 1.98929 -0.52183 194(v),53(v) 6. BD ( 1) C 2 - H 4 1.98043 -0.53010 196(v),216(r) 7. BD ( 1) C 2 - H 5 1.98871 -0.52178 195(v),53(v) 8. BD ( 1) C 6 - H 7 1.98895 -0.52153 193(v),54(v) 9. BD ( 1) C 6 - H 8 1.98701 -0.52084 195(v) 10. BD ( 1) C 6 - H 9 1.98167 -0.52460 196(v) 11. BD ( 1) C 10 - C 11 1.97893 -0.71065 204(g),110(v),206(g),216(v) 210(v),195(g),53(v),208(g) 193(v),140(v) 12. BD ( 1) C 10 - C 15 1.97657 -0.71143 203(g),214(g),130(v),195(g) 208(v),215(v),196(v),216(g) 53(v) 13. BD ( 2) C 10 - C 15 1.62952 -0.27322 212(v),207(v),196(v),194(v) 132(v),101(v) 14. BD ( 1) C 11 - C 12 1.97609 -0.70663 213(v),195(v),203(g),119(v) 209(g),89(v),210(g),208(g) 15. BD ( 2) C 11 - C 12 1.65503 -0.27296 205(v),212(v) 16. BD ( 1) C 11 - H 22 1.98158 -0.54903 204(v),209(v),89(v),203(g) 109(v),206(g) 17. BD ( 1) C 12 - C 13 1.97858 -0.72636 211(g),219(v),208(v),100(v) 215(v),206(g),151(v),210(g) 129(v) 18. BD ( 1) C 12 - H 21 1.98114 -0.54960 211(v),203(v),120(v),99(v) 206(g),209(g),213(v) 19. BD ( 1) C 13 - C 14 1.98015 -0.72393 209(g),216(v),210(v),217(v) 214(g),140(v),215(g),139(v) 109(v),151(v),154(v) 20. BD ( 2) C 13 - C 14 1.63233 -0.28188 218(v),207(v),205(v),111(v) 142(v),156(v) 21. BD ( 1) C 13 - N 18 1.98885 -0.80266 161(v),219(g),214(v),206(v) 129(v),172(v),109(v) 22. BD ( 1) C 14 - C 15 1.97632 -0.70693 213(v),195(v),204(g),90(v) 211(g),120(v),216(g),215(g) 119(v) 23. BD ( 1) C 14 - H 17 1.98039 -0.54570 209(v),204(v),120(v),139(v) 214(g),211(g),213(v) 24. BD ( 1) C 15 - H 16 1.98103 -0.55408 203(v),211(v),89(v),129(v) 204(g),214(g) 25. BD ( 1) N 18 - O 19 1.99470 -1.05586 119(v),151(g),211(v),219(g) 26. BD ( 2) N 18 - O 19 1.98718 -0.44858 212(v),218(g),173(v) 27. BD ( 1) N 18 - O 20 1.99041 -0.74973 209(v),119(v),217(g),219(g) 161(v) 28. CR ( 1) C 1 1.99888 -10.15103 196(g),89(v),65(v),78(v) 203(v),204(v) 29. CR ( 1) C 2 1.99934 -10.06836 53(v),55(v) 30. CR ( 1) C 6 1.99932 -10.06982 54(v) 31. CR ( 1) C 10 1.99899 -10.09477 100(v),140(v),54(v),55(v) 216(v),214(v),208(v),206(v) 32. CR ( 1) C 11 1.99906 -10.08874 90(v),110(v),204(v),195(v) 209(v),109(v),210(v),182(v) 33. CR ( 1) C 12 1.99905 -10.09903 120(v),100(v),119(v),213(v) 211(v),203(v),208(v),181(v) 34. CR ( 1) C 13 1.99875 -10.15058 110(v),130(v),213(g),211(g) 209(g),210(v),215(v),214(v) 206(v) 35. CR ( 1) C 14 1.99906 -10.09722 119(v),140(v),209(v),213(v) 204(v),216(v),150(v) 36. CR ( 1) C 15 1.99906 -10.08884 89(v),130(v),195(v),90(v) 203(v),211(v),129(v),149(v) 215(v) 37. CR ( 1) N 18 1.99950 -14.44264 219(g),120(v) 38. CR ( 1) O 19 1.99983 -19.00435 151(v),213(v) 39. CR ( 1) O 20 1.99994 -19.01333 213(v) 40. CR ( 1)Cl 23 2.00000 -100.10108 41. CR ( 2)Cl 23 1.99978 -10.57070 55(v),53(v) 42. CR ( 3)Cl 23 1.99998 -7.21660 43. CR ( 4)Cl 23 1.99994 -7.21925 44. CR ( 5)Cl 23 1.99996 -7.21755 45. LP ( 1) O 19 1.98196 -0.82568 151(v),213(v),219(v) 46. LP ( 2) O 19 1.86945 -0.30810 219(v),213(v),152(v),154(v) 47. LP ( 1) O 20 1.98834 -0.87473 213(v),154(v),151(v),217(v) 48. LP ( 2) O 20 1.94711 -0.26454 217(v),213(v),155(v),151(v) 49. LP ( 3) O 20 1.52860 -0.24926 218(v),153(v),159(v) 50. LP ( 1)Cl 23 1.99222 -0.94152 55(v),53(v) 51. LP ( 2)Cl 23 1.96741 -0.32472 194(v),193(v),202(r),54(v) 195(v),53(v) 52. LP ( 3)Cl 23 1.96069 -0.32414 195(v),193(v),205(r),198(r) 55(v) 53. RY*( 1) C 1 0.00790 0.90149 54. RY*( 2) C 1 0.00553 0.80444 55. RY*( 3) C 1 0.00520 0.83966 56. RY*( 4) C 1 0.00089 1.90231 57. RY*( 5) C 1 0.00065 1.87301 58. RY*( 6) C 1 0.00054 2.15991 59. RY*( 7) C 1 0.00049 2.19009 60. RY*( 8) C 1 0.00039 1.93504 61. RY*( 9) C 1 0.00023 1.68602 62. RY*( 10) C 1 0.00001 4.24765 63. RY*( 1) C 2 0.00283 0.83778 64. RY*( 2) C 2 0.00229 0.81604 65. RY*( 3) C 2 0.00101 1.09823 66. RY*( 4) C 2 0.00020 1.35016 67. RY*( 5) C 2 0.00011 1.81965 68. RY*( 6) C 2 0.00005 1.91572 69. RY*( 7) C 2 0.00001 1.92097 70. RY*( 8) C 2 0.00002 2.18706 71. RY*( 9) C 2 0.00002 1.98884 72. RY*( 10) C 2 0.00000 3.81014 73. RY*( 1) H 3 0.00115 0.65230 74. RY*( 1) H 4 0.00088 0.71027 75. RY*( 1) H 5 0.00102 0.63155 76. RY*( 1) C 6 0.00284 0.75196 77. RY*( 2) C 6 0.00230 0.82197 78. RY*( 3) C 6 0.00102 1.09724 79. RY*( 4) C 6 0.00017 1.38630 80. RY*( 5) C 6 0.00013 1.59683 81. RY*( 6) C 6 0.00007 2.02290 82. RY*( 7) C 6 0.00002 2.18032 83. RY*( 8) C 6 0.00000 3.97548 84. RY*( 9) C 6 0.00001 1.87325 85. RY*( 10) C 6 0.00000 1.91542 86. RY*( 1) H 7 0.00099 0.65391 87. RY*( 1) H 8 0.00112 0.63783 88. RY*( 1) H 9 0.00085 0.63861 89. RY*( 1) C 10 0.00520 1.19363 90. RY*( 2) C 10 0.00486 1.06936 91. RY*( 3) C 10 0.00319 0.78689 92. RY*( 4) C 10 0.00146 1.07023 93. RY*( 5) C 10 0.00070 1.88153 94. RY*( 6) C 10 0.00022 2.27236 95. RY*( 7) C 10 0.00013 1.96641 96. RY*( 8) C 10 0.00007 2.18220 97. RY*( 9) C 10 0.00006 3.19292 98. RY*( 10) C 10 0.00002 3.32364 99. RY*( 1) C 11 0.00488 1.21412 100. RY*( 2) C 11 0.00319 0.74805 101. RY*( 3) C 11 0.00055 1.49146 102. RY*( 4) C 11 0.00043 1.07638 103. RY*( 5) C 11 0.00032 1.07956 104. RY*( 6) C 11 0.00010 2.35201 105. RY*( 7) C 11 0.00004 3.40286 106. RY*( 8) C 11 0.00003 2.15244 107. RY*( 9) C 11 0.00001 1.77915 108. RY*( 10) C 11 0.00002 2.95391 109. RY*( 1) C 12 0.00460 1.18286 110. RY*( 2) C 12 0.00340 0.74474 111. RY*( 3) C 12 0.00072 1.49765 112. RY*( 4) C 12 0.00043 1.04275 113. RY*( 5) C 12 0.00033 1.09281 114. RY*( 6) C 12 0.00008 2.33599 115. RY*( 7) C 12 0.00003 3.56505 116. RY*( 8) C 12 0.00004 2.19019 117. RY*( 9) C 12 0.00001 1.74226 118. RY*( 10) C 12 0.00001 2.78402 119. RY*( 1) C 13 0.00716 1.05095 120. RY*( 2) C 13 0.00509 1.13980 121. RY*( 3) C 13 0.00076 0.90930 122. RY*( 4) C 13 0.00076 1.67360 123. RY*( 5) C 13 0.00068 1.18588 124. RY*( 6) C 13 0.00029 1.48526 125. RY*( 7) C 13 0.00027 2.40014 126. RY*( 8) C 13 0.00019 2.18849 127. RY*( 9) C 13 0.00005 3.64929 128. RY*( 10) C 13 0.00001 2.74948 129. RY*( 1) C 14 0.00475 1.18794 130. RY*( 2) C 14 0.00352 0.73725 131. RY*( 3) C 14 0.00075 1.55291 132. RY*( 4) C 14 0.00043 1.00359 133. RY*( 5) C 14 0.00034 1.12744 134. RY*( 6) C 14 0.00008 2.30215 135. RY*( 7) C 14 0.00004 3.56399 136. RY*( 8) C 14 0.00004 2.20469 137. RY*( 9) C 14 0.00001 1.73479 138. RY*( 10) C 14 0.00001 2.79019 139. RY*( 1) C 15 0.00438 1.22781 140. RY*( 2) C 15 0.00262 0.84432 141. RY*( 3) C 15 0.00059 1.47772 142. RY*( 4) C 15 0.00041 1.11360 143. RY*( 5) C 15 0.00032 0.99785 144. RY*( 6) C 15 0.00009 2.42269 145. RY*( 7) C 15 0.00004 3.34857 146. RY*( 8) C 15 0.00004 2.17506 147. RY*( 9) C 15 0.00002 1.77563 148. RY*( 10) C 15 0.00001 2.96246 149. RY*( 1) H 16 0.00080 0.63002 150. RY*( 1) H 17 0.00165 0.56879 151. RY*( 1) N 18 0.01291 1.04666 152. RY*( 2) N 18 0.00581 1.69517 153. RY*( 3) N 18 0.00538 1.78476 154. RY*( 4) N 18 0.00315 1.74480 155. RY*( 5) N 18 0.00125 2.27564 156. RY*( 6) N 18 0.00121 1.52377 157. RY*( 7) N 18 0.00021 1.58526 158. RY*( 8) N 18 0.00008 2.84098 159. RY*( 9) N 18 0.00002 1.14746 160. RY*( 10) N 18 0.00001 2.84474 161. RY*( 1) O 19 0.00251 1.07308 162. RY*( 2) O 19 0.00200 1.00037 163. RY*( 3) O 19 0.00071 1.63886 164. RY*( 4) O 19 0.00006 1.51425 165. RY*( 5) O 19 0.00003 1.81098 166. RY*( 6) O 19 0.00001 1.87881 167. RY*( 7) O 19 0.00001 3.30310 168. RY*( 8) O 19 0.00000 1.98592 169. RY*( 9) O 19 0.00001 2.22399 170. RY*( 10) O 19 0.00000 2.04439 171. RY*( 1) O 20 0.00163 1.53271 172. RY*( 2) O 20 0.00096 1.07161 173. RY*( 3) O 20 0.00066 1.00561 174. RY*( 4) O 20 0.00001 0.97145 175. RY*( 5) O 20 0.00002 2.40443 176. RY*( 6) O 20 0.00000 3.39551 177. RY*( 7) O 20 0.00001 1.86688 178. RY*( 8) O 20 0.00001 2.23906 179. RY*( 9) O 20 0.00000 1.91367 180. RY*( 10) O 20 0.00000 1.90381 181. RY*( 1) H 21 0.00141 0.56134 182. RY*( 1) H 22 0.00123 0.57437 183. RY*( 1)Cl 23 0.00284 0.66935 184. RY*( 2)Cl 23 0.00257 0.66350 185. RY*( 3)Cl 23 0.00111 0.55465 186. RY*( 4)Cl 23 0.00012 1.02798 187. RY*( 5)Cl 23 0.00007 1.01007 188. RY*( 6)Cl 23 0.00007 0.89102 189. RY*( 7)Cl 23 0.00003 0.74410 190. RY*( 8)Cl 23 0.00001 0.67478 191. RY*( 9)Cl 23 0.00000 4.23302 192. RY*( 10)Cl 23 0.00001 0.88760 193. BD*( 1) C 1 - C 2 0.02642 0.33018 194. BD*( 1) C 1 - C 6 0.02905 0.32826 195. BD*( 1) C 1 - C 10 0.04576 0.34791 196. BD*( 1) C 1 -Cl 23 0.04471 0.12636 197. BD*( 1) C 2 - H 3 0.00588 0.43841 198. BD*( 1) C 2 - H 4 0.00936 0.42580 199. BD*( 1) C 2 - H 5 0.00615 0.44464 200. BD*( 1) C 6 - H 7 0.00565 0.44132 201. BD*( 1) C 6 - H 8 0.00674 0.44112 202. BD*( 1) C 6 - H 9 0.00808 0.43452 203. BD*( 1) C 10 - C 11 0.02053 0.51084 204. BD*( 1) C 10 - C 15 0.02150 0.50919 205. BD*( 2) C 10 - C 15 0.33087 -0.00208 207(v),212(v),196(v),194(v) 141(g) 206. BD*( 1) C 11 - C 12 0.01184 0.51024 207. BD*( 2) C 11 - C 12 0.28365 -0.00387 205(v),212(v),112(g),102(g) 208. BD*( 1) C 11 - H 22 0.01189 0.44535 209. BD*( 1) C 12 - C 13 0.01921 0.49848 210. BD*( 1) C 12 - H 21 0.01152 0.44855 211. BD*( 1) C 13 - C 14 0.01850 0.49974 212. BD*( 2) C 13 - C 14 0.37705 -0.01255 207(v),205(v),218(v),131(g) 124(g),132(g) 213. BD*( 1) C 13 - N 18 0.08569 0.22948 214. BD*( 1) C 14 - C 15 0.01222 0.51379 215. BD*( 1) C 14 - H 17 0.01172 0.45451 216. BD*( 1) C 15 - H 16 0.01255 0.44131 217. BD*( 1) N 18 - O 19 0.03275 0.36511 218. BD*( 2) N 18 - O 19 0.56953 -0.13868 212(v),153(g),162(g),168(g) 219. BD*( 1) N 18 - O 20 0.09902 0.11102 ------------------------------- Total Lewis 101.72178 ( 97.8094%) Valence non-Lewis 2.11783 ( 2.0364%) Rydberg non-Lewis 0.16039 ( 0.1542%) ------------------------------- Total unit 1 104.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C9H10Cl1N1O2\AVANAARTSEN\03-M ar-2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connec tivity\\C9H10O2NCl\\0,1\C\C,1,1.54\H,2,1.09,1,109.47122063\H,2,1.09,1, 109.47122063,3,120.,0\H,2,1.09,1,109.47122063,3,-120.,0\C,1,1.54,2,109 .47122063,3,179.9999991,0\H,6,1.09,1,109.47122063,2,180.,0\H,6,1.09,1, 109.47122063,2,-60.,0\H,6,1.09,1,109.47122063,2,60.,0\C,1,1.54,2,109.4 7122063,3,-60.,0\C,10,1.4245,1,120.,2,164.1932286,0\C,11,1.4245,10,120 .,1,-179.9999991,0\C,12,1.4245,11,120.,10,0.00000085,0\C,13,1.4245,12, 120.,11,-0.00000171,0\C,14,1.4245,13,120.,12,0.00000296,0\H,15,1.09,14 ,120.,13,-180.,0\H,14,1.09,13,120.,12,180.,0\N,13,1.52,14,120.,15,-180 .,0\O,18,1.258,13,120.,14,180.,0\O,18,1.48,13,120.,14,-0.00000085,0\H, 12,1.09,13,120.,14,179.9999988,0\H,11,1.09,12,120.,13,-180.,0\Cl,1,1.7 6,2,109.47122063,3,60.,0\\Version=ES64L-G16RevB.01\State=1-A\HF=-1014. 2301133\RMSD=3.607e-09\Dipole=-1.4644092,-1.482028,0.7465907\Quadrupol e=3.6443843,-12.6090787,8.9646944,-5.8033428,0.0325101,3.8363835\PG=C0 1 [X(C9H10Cl1N1O2)]\\@ NEVER TEACH A PIG TO SING. IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD Job cpu time: 0 days 0 hours 4 minutes 24.7 seconds. Elapsed time: 0 days 0 hours 4 minutes 24.8 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 17:58:43 2019.