Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/609247/Gau-3439.inp" -scrdir="/scratch/webmo-5066/609247/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3440. 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 11-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; ------------------------------ 4-(2-chloropropan-2-yl)aniline ------------------------------ 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 12 A16 11 D15 0 H 18 B18 13 A17 12 D16 0 H 18 B19 13 A18 12 D17 0 H 12 B20 11 A19 10 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 1.07 B19 1.07 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 0. 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 1.267330 2.195079 0.412349 12 6 0 1.938845 3.358179 -0.062484 13 6 0 2.068995 3.583603 -1.463000 14 6 0 1.527628 2.645929 -2.388683 15 6 0 0.856112 1.482829 -1.913849 16 1 0 0.441869 0.765339 -2.622164 17 1 0 1.627215 2.818419 -3.460331 18 7 0 2.785529 4.824678 -1.969667 19 1 0 2.883290 4.994004 -3.021651 20 1 0 3.192172 5.529004 -1.274349 21 1 0 2.353089 4.075669 0.645831 22 1 0 1.167742 2.022589 1.483997 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 3.080995 2.514809 9 H 2.163046 2.740870 3.737486 2.514809 3.080996 10 C 1.540000 2.514809 2.740870 2.740870 3.462461 11 C 2.567982 2.774184 2.664366 2.664366 3.861757 12 C 3.878194 4.195765 3.996506 3.996506 5.284593 13 C 4.389000 5.112823 5.025812 5.025812 6.165724 14 C 3.878194 4.976860 5.066785 5.066785 5.923818 15 C 2.567982 3.854969 4.098670 4.098670 4.698708 16 H 2.767081 4.254950 4.626989 4.626989 4.912593 17 H 4.750285 5.966123 6.088665 6.088665 6.863323 18 N 5.909000 6.584410 6.431776 6.431776 7.651356 19 H 6.510285 7.352693 7.255267 7.255267 8.391495 20 H 6.510285 6.977134 6.734438 6.734438 8.064459 21 H 4.750285 4.790370 4.466447 4.466447 5.870113 22 H 2.767081 2.336156 2.070346 2.070346 3.389188 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 3.615192 4.034315 4.504074 3.531624 1.424500 12 C 4.793533 5.014869 5.770654 4.620127 2.467306 13 C 5.112823 5.025812 6.165724 5.025812 2.849000 14 C 4.404045 4.061459 5.451431 4.505418 2.467306 15 C 3.080141 2.760841 4.087094 3.380174 1.424500 16 H 2.935876 2.282590 3.827315 3.453084 2.184034 17 H 5.109735 4.568702 6.133512 5.252296 3.454536 18 N 6.584410 6.431776 7.651356 6.431776 4.369000 19 H 7.072894 6.763564 8.147448 6.971559 4.990781 20 H 7.260625 7.228123 8.310942 7.027725 4.990781 21 H 5.694987 6.012317 6.628986 5.425346 3.454536 22 H 3.865599 4.526051 4.579501 3.711006 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 H 4.715683 3.510637 2.254263 2.784228 4.202978 20 H 4.202978 2.784228 2.254263 3.510637 4.715683 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 3.792338 4.949656 5.245063 4.517188 3.207447 16 17 18 19 20 16 H 0.000000 17 H 2.514500 0.000000 18 N 4.732519 2.754786 0.000000 19 H 4.899157 2.550163 1.070000 0.000000 20 H 5.663328 3.817705 1.070000 1.853294 0.000000 21 H 5.029000 4.355242 2.754786 3.817705 2.550163 22 H 4.355242 5.029000 4.732519 5.663328 4.899157 23 Cl 3.023919 5.196432 6.704260 7.176681 7.387828 21 22 23 21 H 0.000000 22 H 2.514500 0.000000 23 Cl 5.850619 4.046101 0.000000 Stoichiometry C9H12ClN Framework group C1[X(C9H12ClN)] 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 1.680324 0.198368 0.218264 2 6 0 2.126423 1.652799 -0.020956 3 1 0 1.801725 1.974335 -1.010545 4 1 0 1.680510 2.298683 0.735413 5 1 0 3.212780 1.714814 0.042945 6 6 0 2.139071 -0.255911 1.616398 7 1 0 1.823325 -1.285346 1.785717 8 1 0 3.225427 -0.193896 1.680300 9 1 0 1.693157 0.389973 2.372768 10 6 0 0.145471 0.110750 0.127981 11 6 0 -0.620067 1.281193 -0.142602 12 6 0 -2.039805 1.200147 -0.226113 13 6 0 -2.694006 -0.051343 -0.039042 14 6 0 -1.928468 -1.221786 0.231541 15 6 0 -0.508730 -1.140739 0.315053 16 1 0 0.077045 -2.036340 0.522097 17 1 0 -2.429050 -2.179401 0.374685 18 7 0 -4.208925 -0.137823 -0.128152 19 1 0 -4.700322 -1.077867 0.012365 20 1 0 -4.783952 0.741345 -0.331398 21 1 0 -2.625580 2.095747 -0.433158 22 1 0 -0.119485 2.238809 -0.285746 23 17 0 2.400331 -0.844527 -1.003030 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0416786 0.5277746 0.4866901 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 6 1.00 0.000000000000 0.2518010000D+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 193 symmetry adapted cartesian basis functions of A symmetry. There are 193 symmetry adapted basis functions of A symmetry. 193 basis functions, 380 primitive gaussians, 193 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 677.5464036886 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= 193 RedAO= T EigKep= 5.01D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -865.111179298 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52162 -14.34581 -10.25061 -10.24246 -10.19472 Alpha occ. eigenvalues -- -10.19445 -10.19324 -10.19249 -10.19166 -10.18157 Alpha occ. eigenvalues -- -10.18100 -9.43919 -7.20279 -7.19339 -7.19327 Alpha occ. eigenvalues -- -0.87999 -0.86564 -0.81358 -0.75694 -0.73689 Alpha occ. eigenvalues -- -0.71033 -0.69609 -0.60630 -0.60316 -0.54857 Alpha occ. eigenvalues -- -0.50738 -0.49199 -0.46762 -0.45204 -0.44502 Alpha occ. eigenvalues -- -0.43967 -0.42089 -0.41152 -0.39456 -0.38108 Alpha occ. eigenvalues -- -0.37461 -0.36320 -0.35770 -0.34357 -0.33688 Alpha occ. eigenvalues -- -0.29216 -0.28276 -0.27602 -0.24346 -0.19573 Alpha virt. eigenvalues -- -0.00553 0.00388 0.05751 0.06280 0.09154 Alpha virt. eigenvalues -- 0.11231 0.11557 0.13951 0.14466 0.15059 Alpha virt. eigenvalues -- 0.15544 0.16634 0.17632 0.19557 0.19832 Alpha virt. eigenvalues -- 0.20279 0.21617 0.22948 0.23988 0.24618 Alpha virt. eigenvalues -- 0.31411 0.31920 0.32748 0.34350 0.38863 Alpha virt. eigenvalues -- 0.44665 0.45946 0.47375 0.49046 0.51126 Alpha virt. eigenvalues -- 0.51946 0.53505 0.53703 0.55054 0.55638 Alpha virt. eigenvalues -- 0.57911 0.58695 0.59244 0.60520 0.60906 Alpha virt. eigenvalues -- 0.61647 0.62112 0.64386 0.66006 0.67211 Alpha virt. eigenvalues -- 0.69119 0.70080 0.73117 0.75447 0.76316 Alpha virt. eigenvalues -- 0.77545 0.79841 0.81350 0.82842 0.84754 Alpha virt. eigenvalues -- 0.85738 0.86566 0.87160 0.88181 0.89504 Alpha virt. eigenvalues -- 0.90971 0.91082 0.92068 0.92492 0.93176 Alpha virt. eigenvalues -- 0.95750 0.97719 0.98908 0.99588 1.01017 Alpha virt. eigenvalues -- 1.02297 1.03077 1.07119 1.10667 1.14637 Alpha virt. eigenvalues -- 1.15086 1.17319 1.20267 1.22199 1.25639 Alpha virt. eigenvalues -- 1.29128 1.36123 1.39047 1.41242 1.41590 Alpha virt. eigenvalues -- 1.45558 1.46188 1.48435 1.51261 1.53599 Alpha virt. eigenvalues -- 1.54862 1.65414 1.68811 1.72492 1.75233 Alpha virt. eigenvalues -- 1.77520 1.79067 1.81178 1.82745 1.85940 Alpha virt. eigenvalues -- 1.89132 1.90820 1.94341 1.95826 1.96922 Alpha virt. eigenvalues -- 1.99832 2.01435 2.05402 2.08266 2.08968 Alpha virt. eigenvalues -- 2.11028 2.13285 2.17795 2.22841 2.24567 Alpha virt. eigenvalues -- 2.25449 2.27767 2.28592 2.29217 2.31431 Alpha virt. eigenvalues -- 2.34785 2.35876 2.39644 2.42776 2.49405 Alpha virt. eigenvalues -- 2.53125 2.58590 2.61009 2.62468 2.69172 Alpha virt. eigenvalues -- 2.74824 2.80141 2.80652 2.83900 2.91053 Alpha virt. eigenvalues -- 3.07299 3.33391 3.74851 4.07071 4.11194 Alpha virt. eigenvalues -- 4.14549 4.17857 4.29915 4.31935 4.32696 Alpha virt. eigenvalues -- 4.39898 4.56629 4.70937 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.52162 -14.34581 -10.25061 -10.24246 -10.19472 1 1 C 1S -0.00002 -0.00000 0.99343 0.00002 -0.00032 2 2S 0.00003 -0.00001 0.05058 -0.00009 -0.00001 3 2PX 0.00003 -0.00000 0.00029 -0.00004 -0.00003 4 2PY -0.00003 -0.00000 -0.00037 -0.00001 -0.00001 5 2PZ -0.00004 0.00000 -0.00045 -0.00000 -0.00000 6 3S 0.00032 0.00013 -0.02788 0.00148 0.00075 7 3PX -0.00000 -0.00004 0.00214 -0.00057 -0.00058 8 3PY 0.00005 0.00004 -0.00131 0.00013 0.00040 9 3PZ -0.00000 -0.00001 -0.00013 -0.00004 -0.00022 10 4XX -0.00004 0.00000 -0.00848 0.00001 0.00002 11 4YY -0.00005 0.00000 -0.00834 -0.00000 0.00005 12 4ZZ -0.00006 -0.00000 -0.00829 -0.00002 -0.00003 13 4XY 0.00001 -0.00000 0.00003 0.00000 -0.00000 14 4XZ 0.00002 0.00000 -0.00003 0.00000 0.00001 15 4YZ -0.00003 -0.00000 0.00003 -0.00000 -0.00001 16 2 C 1S -0.00001 0.00000 0.00135 0.00001 -0.00003 17 2S 0.00001 0.00001 -0.00035 0.00002 -0.00006 18 2PX 0.00000 -0.00000 0.00002 -0.00001 0.00002 19 2PY 0.00002 0.00000 -0.00011 0.00002 0.00001 20 2PZ 0.00000 -0.00000 0.00005 -0.00000 -0.00001 21 3S -0.00000 -0.00006 0.00677 -0.00024 0.00001 22 3PX 0.00001 0.00003 -0.00134 0.00013 -0.00022 23 3PY 0.00008 0.00002 -0.00269 0.00008 0.00002 24 3PZ 0.00000 -0.00000 0.00035 -0.00000 0.00006 25 4XX -0.00002 0.00000 -0.00018 0.00001 0.00003 26 4YY -0.00003 0.00000 -0.00035 -0.00000 -0.00002 27 4ZZ -0.00002 0.00000 -0.00009 -0.00000 -0.00002 28 4XY 0.00000 -0.00000 -0.00003 -0.00001 0.00002 29 4XZ -0.00000 0.00000 -0.00002 0.00000 -0.00001 30 4YZ -0.00000 0.00000 0.00004 0.00000 -0.00000 31 3 H 1S 0.00001 0.00000 -0.00029 0.00002 -0.00001 32 2S -0.00006 0.00000 -0.00024 0.00002 -0.00002 33 4 H 1S -0.00000 0.00000 -0.00029 0.00002 -0.00003 34 2S -0.00003 0.00000 -0.00009 0.00001 -0.00006 35 5 H 1S 0.00001 -0.00000 -0.00016 -0.00000 0.00001 36 2S -0.00005 -0.00001 -0.00009 -0.00002 0.00014 37 6 C 1S -0.00000 -0.00000 0.00137 -0.00000 -0.00018 38 2S 0.00002 -0.00000 -0.00022 -0.00000 -0.00013 39 2PX -0.00000 -0.00000 -0.00007 -0.00000 0.00012 40 2PY 0.00000 -0.00000 0.00006 -0.00001 0.00001 41 2PZ 0.00002 0.00000 -0.00009 0.00001 -0.00000 42 3S -0.00005 0.00000 0.00578 -0.00005 0.00058 43 3PX 0.00003 0.00000 -0.00078 0.00003 -0.00064 44 3PY -0.00000 -0.00000 0.00076 -0.00003 -0.00007 45 3PZ 0.00007 -0.00000 -0.00203 0.00000 -0.00017 46 4XX -0.00001 0.00000 -0.00011 0.00001 -0.00006 47 4YY -0.00001 -0.00000 -0.00007 -0.00001 -0.00003 48 4ZZ -0.00003 -0.00000 -0.00035 -0.00000 -0.00002 49 4XY -0.00000 0.00000 -0.00002 0.00001 0.00000 50 4XZ -0.00000 0.00000 -0.00005 -0.00000 0.00002 51 4YZ -0.00000 0.00000 0.00007 0.00000 0.00000 52 7 H 1S 0.00001 0.00000 -0.00017 0.00000 -0.00009 53 2S -0.00002 -0.00000 -0.00030 -0.00001 -0.00017 54 8 H 1S 0.00001 -0.00000 -0.00017 -0.00000 0.00003 55 2S -0.00005 0.00000 -0.00032 0.00002 0.00035 56 9 H 1S -0.00000 0.00000 -0.00018 0.00001 -0.00009 57 2S -0.00000 0.00000 -0.00026 0.00001 -0.00008 58 10 C 1S -0.00000 -0.00000 0.00170 -0.00012 0.17543 59 2S 0.00002 -0.00001 -0.00023 -0.00028 0.00817 60 2PX -0.00003 0.00001 -0.00023 0.00008 0.00031 61 2PY 0.00001 0.00000 -0.00009 0.00001 0.00024 62 2PZ 0.00000 0.00000 0.00002 0.00000 -0.00001 63 3S -0.00005 0.00031 0.00633 0.00422 0.00538 64 3PX -0.00002 -0.00028 0.00630 -0.00340 -0.00418 65 3PY -0.00027 -0.00004 0.00259 -0.00032 -0.00210 66 3PZ 0.00007 -0.00001 -0.00004 -0.00018 0.00005 67 4XX -0.00003 -0.00000 -0.00026 -0.00003 -0.00183 68 4YY -0.00001 -0.00000 -0.00010 0.00003 -0.00198 69 4ZZ -0.00001 -0.00000 -0.00017 -0.00009 -0.00183 70 4XY 0.00002 -0.00000 -0.00005 -0.00000 -0.00007 71 4XZ 0.00001 0.00000 0.00002 0.00001 0.00001 72 4YZ 0.00001 -0.00000 0.00000 -0.00003 0.00003 73 11 C 1S -0.00000 0.00000 -0.00004 0.00007 0.12493 74 2S -0.00002 0.00003 -0.00010 0.00018 0.00619 75 2PX 0.00001 0.00001 -0.00000 0.00005 -0.00005 76 2PY -0.00001 0.00000 0.00004 0.00001 0.00009 77 2PZ -0.00000 -0.00000 -0.00002 0.00000 -0.00002 78 3S 0.00017 -0.00060 0.00033 -0.00487 -0.00408 79 3PX 0.00007 0.00026 -0.00239 0.00152 0.00147 80 3PY -0.00010 0.00022 -0.00035 0.00274 0.00166 81 3PZ 0.00003 -0.00002 -0.00006 -0.00040 -0.00018 82 4XX 0.00001 0.00000 -0.00006 0.00006 -0.00116 83 4YY 0.00001 0.00000 0.00005 0.00002 -0.00120 84 4ZZ 0.00000 0.00000 -0.00007 0.00005 -0.00120 85 4XY -0.00001 -0.00001 0.00009 0.00001 0.00001 86 4XZ 0.00000 0.00000 -0.00001 -0.00000 0.00000 87 4YZ -0.00000 0.00000 -0.00002 0.00001 -0.00000 88 12 C 1S 0.00000 -0.00000 -0.00001 0.00413 0.00809 89 2S 0.00001 0.00001 -0.00004 -0.00050 0.00016 90 2PX -0.00000 -0.00002 -0.00006 0.00010 -0.00006 91 2PY -0.00000 0.00000 0.00004 0.00030 0.00004 92 2PZ 0.00000 -0.00000 -0.00001 -0.00005 -0.00001 93 3S -0.00005 0.00065 -0.00111 0.00934 0.00297 94 3PX 0.00002 0.00047 -0.00084 0.00137 0.00142 95 3PY 0.00006 -0.00040 -0.00052 -0.00485 -0.00126 96 3PZ -0.00002 0.00011 0.00002 0.00100 0.00032 97 4XX -0.00000 -0.00003 -0.00002 -0.00035 -0.00012 98 4YY -0.00000 -0.00002 -0.00000 -0.00034 -0.00011 99 4ZZ 0.00000 -0.00001 -0.00004 -0.00029 -0.00017 100 4XY -0.00000 -0.00002 0.00000 -0.00014 -0.00000 101 4XZ -0.00000 0.00000 -0.00000 0.00002 0.00000 102 4YZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 103 13 C 1S 0.00000 0.00001 -0.00005 0.99297 -0.00048 104 2S 0.00000 0.00005 -0.00003 0.04857 0.00003 105 2PX -0.00000 -0.00022 -0.00006 -0.00019 -0.00006 106 2PY 0.00000 -0.00001 0.00002 -0.00002 0.00004 107 2PZ -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 108 3S -0.00001 -0.00081 -0.00010 -0.01901 -0.00305 109 3PX -0.00000 -0.00071 0.00046 -0.00604 -0.00156 110 3PY 0.00007 -0.00003 -0.00060 -0.00029 0.00039 111 3PZ -0.00001 -0.00004 0.00015 -0.00037 -0.00018 112 4XX -0.00000 0.00029 -0.00004 -0.00888 -0.00000 113 4YY 0.00000 0.00002 0.00001 -0.00888 0.00001 114 4ZZ 0.00000 0.00001 -0.00003 -0.00911 0.00001 115 4XY 0.00000 0.00002 -0.00001 0.00000 0.00001 116 4XZ -0.00000 0.00002 0.00000 0.00002 -0.00000 117 4YZ -0.00000 -0.00000 -0.00001 -0.00005 0.00000 118 14 C 1S -0.00000 -0.00000 -0.00004 0.00419 0.09779 119 2S -0.00000 0.00001 -0.00012 -0.00049 0.00425 120 2PX -0.00000 -0.00002 -0.00005 0.00012 -0.00033 121 2PY -0.00000 -0.00001 -0.00004 -0.00029 -0.00006 122 2PZ 0.00000 -0.00000 0.00000 0.00006 -0.00001 123 3S -0.00001 0.00064 0.00005 0.00929 0.00647 124 3PX -0.00005 0.00041 0.00071 0.00082 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0.000000 -0.000000 0.000000 0.003551 -0.036230 0.346593 22 H -0.000008 -0.000010 -0.000093 -0.038374 0.353030 -0.040378 23 Cl -0.000517 0.000881 0.005655 -0.078315 0.002879 -0.000139 13 14 15 16 17 18 1 C 0.000347 0.005278 -0.061691 -0.007938 -0.000154 0.000001 2 C -0.000014 -0.000145 0.005537 0.000184 0.000002 -0.000000 3 H -0.000008 -0.000004 -0.000108 0.000004 0.000000 0.000000 4 H -0.000008 -0.000004 -0.000278 -0.000011 0.000000 0.000000 5 H 0.000000 0.000002 -0.000095 -0.000003 -0.000000 -0.000000 6 C 0.000004 0.000213 -0.005778 0.000102 0.000002 -0.000000 7 H -0.000005 0.000009 0.004817 0.003715 0.000005 -0.000000 8 H -0.000000 0.000000 0.000148 -0.000121 -0.000000 0.000000 9 H -0.000007 -0.000040 -0.000383 -0.000009 0.000000 -0.000000 10 C -0.025868 -0.025545 0.523854 -0.042032 0.003104 0.000269 11 C -0.018986 -0.040129 -0.038969 0.004545 0.000524 0.003814 12 C 0.531225 -0.044268 -0.041310 0.000451 0.004935 -0.052326 13 C 4.477324 0.526633 -0.019446 0.003011 -0.039470 0.279523 14 C 0.526633 5.001580 0.506300 -0.037461 0.347636 -0.052882 15 C -0.019446 0.506300 4.971055 0.356439 -0.036829 0.003739 16 H 0.003011 -0.037461 0.356439 0.576384 -0.004336 -0.000068 17 H -0.039470 0.347636 -0.036829 -0.004336 0.601583 -0.006719 18 N 0.279523 -0.052882 0.003739 -0.000068 -0.006719 7.055007 19 H -0.018379 -0.002577 -0.000082 -0.000001 0.004633 0.310529 20 H -0.018337 0.002802 -0.000081 0.000001 -0.000013 0.310494 21 H -0.040009 0.004899 0.000513 0.000013 -0.000152 -0.006727 22 H 0.003090 0.000423 0.005184 -0.000152 0.000013 -0.000069 23 Cl -0.000002 -0.000037 -0.005682 0.003890 0.000008 -0.000000 19 20 21 22 23 1 C -0.000000 -0.000000 -0.000160 -0.016768 0.256650 2 C 0.000000 0.000000 0.000015 0.008866 -0.074567 3 H -0.000000 0.000000 0.000005 0.001503 -0.000695 4 H -0.000000 0.000000 0.000000 0.000051 0.005812 5 H 0.000000 -0.000000 -0.000000 0.000103 0.000108 6 C 0.000000 0.000000 0.000002 0.000352 -0.080275 7 H 0.000000 0.000000 0.000000 -0.000008 -0.000517 8 H -0.000000 -0.000000 -0.000000 -0.000010 0.000881 9 H 0.000000 0.000000 0.000000 -0.000093 0.005655 10 C -0.000002 -0.000000 0.003551 -0.038374 -0.078315 11 C -0.000078 -0.000092 -0.036230 0.353030 0.002879 12 C 0.002804 -0.002636 0.346593 -0.040378 -0.000139 13 C -0.018379 -0.018337 -0.040009 0.003090 -0.000002 14 C -0.002577 0.002802 0.004899 0.000423 -0.000037 15 C -0.000082 -0.000081 0.000513 0.005184 -0.005682 16 H -0.000001 0.000001 0.000013 -0.000152 0.003890 17 H 0.004633 -0.000013 -0.000152 0.000013 0.000008 18 N 0.310529 0.310494 -0.006727 -0.000069 -0.000000 19 H 0.401225 -0.024748 -0.000012 0.000002 0.000000 20 H -0.024748 0.401412 0.004630 -0.000001 0.000000 21 H -0.000012 0.004630 0.604649 -0.004674 0.000005 22 H 0.000002 -0.000001 -0.004674 0.592731 0.000156 23 Cl 0.000000 0.000000 0.000005 0.000156 17.021931 Mulliken charges: 1 1 C -0.157751 2 C -0.444443 3 H 0.168731 4 H 0.157780 5 H 0.158316 6 C -0.418188 7 H 0.159493 8 H 0.155586 9 H 0.157377 10 C 0.159584 11 C -0.175620 12 C -0.198371 13 C 0.359384 14 C -0.192685 15 C -0.166853 16 H 0.143393 17 H 0.125226 18 N -0.844585 19 H 0.326686 20 H 0.326568 21 H 0.123089 22 H 0.135025 23 Cl -0.057745 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.157751 2 C 0.040385 6 C 0.054269 10 C 0.159584 11 C -0.040595 12 C -0.075282 13 C 0.359384 14 C -0.067458 15 C -0.023460 18 N -0.191331 23 Cl -0.057745 Electronic spatial extent (au): = 2389.7791 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3586 Y= 0.9959 Z= 1.2901 Tot= 2.8669 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.0767 YY= -66.8710 ZZ= -77.1296 XY= 3.0815 XZ= 3.9644 YZ= -2.4712 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6157 YY= 1.8214 ZZ= -8.4371 XY= 3.0815 XZ= 3.9644 YZ= -2.4712 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -80.6948 YYY= -4.3814 ZZZ= -3.1911 XYY= -14.1514 XXY= 2.3455 XXZ= 0.5175 XZZ= 9.6850 YZZ= -0.3673 YYZ= -0.9306 XYZ= 3.8687 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1889.0580 YYYY= -520.2271 ZZZZ= -310.0136 XXXY= 18.6655 XXXZ= 34.4547 YYYX= -1.0726 YYYZ= -4.6367 ZZZX= -10.5141 ZZZY= 7.6138 XXYY= -413.4579 XXZZ= -468.2392 YYZZ= -141.7134 XXYZ= -16.9446 YYXZ= -1.8880 ZZXY= -4.9136 N-N= 6.775464036886D+02 E-N=-3.386424628221D+03 KE= 8.590571658732D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.521616 136.906861 2 O -14.345806 21.962792 3 O -10.250611 15.893344 4 O -10.242462 15.887886 5 O -10.194717 15.880106 6 O -10.194447 15.880500 7 O -10.193241 15.886368 8 O -10.192494 15.883400 9 O -10.191656 15.883109 10 O -10.181566 15.881767 11 O -10.181001 15.881625 12 O -9.439187 21.545661 13 O -7.202785 20.528871 14 O -7.193390 20.549832 15 O -7.193271 20.551322 16 O -0.879995 1.870649 17 O -0.865643 1.793670 18 O -0.813584 1.786979 19 O -0.756945 2.070483 20 O -0.736892 1.576738 21 O -0.710331 1.638062 22 O -0.696094 1.354867 23 O -0.606304 1.556358 24 O -0.603157 1.453568 25 O -0.548570 1.511084 26 O -0.507377 1.184220 27 O -0.491986 1.275594 28 O -0.467618 1.451426 29 O -0.452037 1.215063 30 O -0.445023 1.216904 31 O -0.439672 1.265206 32 O -0.420893 1.199070 33 O -0.411518 1.252795 34 O -0.394558 1.205374 35 O -0.381079 1.370138 36 O -0.374609 1.403862 37 O -0.363202 1.230181 38 O -0.357700 1.211379 39 O -0.343565 1.566295 40 O -0.336877 1.481515 41 O -0.292164 1.731619 42 O -0.282765 2.226619 43 O -0.276023 1.778691 44 O -0.243460 1.127673 45 O -0.195727 1.519055 46 V -0.005526 1.345561 47 V 0.003884 1.643921 48 V 0.057508 1.328003 49 V 0.062803 1.866476 50 V 0.091538 1.079428 51 V 0.112306 1.080187 52 V 0.115572 1.030450 53 V 0.139507 1.102453 54 V 0.144664 1.090635 55 V 0.150585 1.584312 56 V 0.155438 1.098704 57 V 0.166336 1.262963 58 V 0.176322 1.115685 59 V 0.195573 1.050059 60 V 0.198319 1.398947 61 V 0.202794 1.374114 62 V 0.216165 1.674647 63 V 0.229485 1.673674 64 V 0.239876 1.821695 65 V 0.246184 1.576080 66 V 0.314112 1.699296 67 V 0.319198 1.704429 68 V 0.327475 1.680009 69 V 0.343499 1.853102 70 V 0.388632 2.094381 71 V 0.446655 2.552087 72 V 0.459461 2.450574 73 V 0.473753 2.360947 74 V 0.490461 2.067679 75 V 0.511260 2.121467 76 V 0.519463 2.296991 77 V 0.535053 2.206545 78 V 0.537035 1.940623 79 V 0.550538 2.038460 80 V 0.556378 2.045780 81 V 0.579115 2.291971 82 V 0.586951 2.169675 83 V 0.592438 2.323487 84 V 0.605195 2.055755 85 V 0.609056 2.146984 86 V 0.616466 2.260260 87 V 0.621120 2.013611 88 V 0.643855 2.345109 89 V 0.660056 2.147529 90 V 0.672111 2.318248 91 V 0.691187 2.670356 92 V 0.700799 2.529678 93 V 0.731171 2.261996 94 V 0.754468 2.523623 95 V 0.763160 2.303334 96 V 0.775449 2.253063 97 V 0.798409 2.343030 98 V 0.813500 2.736420 99 V 0.828423 2.987985 100 V 0.847540 2.797888 101 V 0.857384 2.775718 102 V 0.865655 2.635689 103 V 0.871603 2.608794 104 V 0.881813 2.514537 105 V 0.895041 2.497067 106 V 0.909711 2.499952 107 V 0.910817 2.605634 108 V 0.920681 2.642465 109 V 0.924922 2.487449 110 V 0.931759 2.332164 111 V 0.957497 2.547742 112 V 0.977190 2.573072 113 V 0.989077 2.657728 114 V 0.995876 2.544414 115 V 1.010171 2.653210 116 V 1.022973 2.516126 117 V 1.030767 2.300682 118 V 1.071194 2.473356 119 V 1.106671 2.635860 120 V 1.146371 2.604087 121 V 1.150857 2.284680 122 V 1.173188 2.469055 123 V 1.202671 2.576918 124 V 1.221990 2.422409 125 V 1.256385 2.625628 126 V 1.291281 2.540680 127 V 1.361231 2.494949 128 V 1.390473 2.652815 129 V 1.412421 2.560664 130 V 1.415898 2.638182 131 V 1.455582 2.599411 132 V 1.461879 2.616524 133 V 1.484354 2.651861 134 V 1.512611 2.677539 135 V 1.535987 2.713262 136 V 1.548622 2.725498 137 V 1.654137 2.880185 138 V 1.688110 2.813202 139 V 1.724924 3.042112 140 V 1.752332 3.233353 141 V 1.775199 3.109881 142 V 1.790670 3.161682 143 V 1.811783 3.085470 144 V 1.827455 3.276940 145 V 1.859403 3.316157 146 V 1.891318 3.188073 147 V 1.908199 3.204270 148 V 1.943415 3.123267 149 V 1.958262 3.503283 150 V 1.969217 3.484664 151 V 1.998323 3.450314 152 V 2.014348 3.536143 153 V 2.054017 3.367210 154 V 2.082658 3.441283 155 V 2.089677 3.384865 156 V 2.110275 3.427277 157 V 2.132851 3.333030 158 V 2.177945 3.537690 159 V 2.228415 3.568554 160 V 2.245672 3.536556 161 V 2.254494 3.615060 162 V 2.277666 3.555663 163 V 2.285923 3.584037 164 V 2.292166 3.634996 165 V 2.314312 3.750710 166 V 2.347854 3.660609 167 V 2.358761 3.653960 168 V 2.396436 3.791322 169 V 2.427756 3.874665 170 V 2.494054 3.834991 171 V 2.531248 4.137336 172 V 2.585897 4.226570 173 V 2.610087 3.925836 174 V 2.624680 4.085627 175 V 2.691724 4.326544 176 V 2.748243 4.473357 177 V 2.801406 4.443307 178 V 2.806520 4.445704 179 V 2.838998 4.546521 180 V 2.910530 4.429432 181 V 3.072992 4.875972 182 V 3.333912 5.149496 183 V 3.748512 9.823683 184 V 4.070709 10.175981 185 V 4.111940 10.147579 186 V 4.145493 10.541503 187 V 4.178571 10.365256 188 V 4.299153 10.442600 189 V 4.319350 12.694250 190 V 4.326962 10.909285 191 V 4.398975 10.803098 192 V 4.566285 10.646990 193 V 4.709367 10.488107 Total kinetic energy from orbitals= 8.590571658732D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: 4-(2-chloropropan-2-yl)aniline Storage needed: 113550 in NPA, 150123 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 -10.12036 2 C 1 S Val( 2S) 0.95862 -0.26390 3 C 1 S Ryd( 3S) 0.00089 1.52288 4 C 1 S Ryd( 4S) 0.00003 4.33261 5 C 1 px Val( 2p) 1.04856 -0.11924 6 C 1 px Ryd( 3p) 0.00511 0.72546 7 C 1 py Val( 2p) 1.02294 -0.13554 8 C 1 py Ryd( 3p) 0.00733 0.87809 9 C 1 pz Val( 2p) 1.00122 -0.14163 10 C 1 pz Ryd( 3p) 0.00512 0.80206 11 C 1 dxy Ryd( 3d) 0.00097 2.09657 12 C 1 dxz Ryd( 3d) 0.00135 1.98483 13 C 1 dyz Ryd( 3d) 0.00167 2.04247 14 C 1 dx2y2 Ryd( 3d) 0.00116 2.26845 15 C 1 dz2 Ryd( 3d) 0.00114 2.22344 16 C 2 S Cor( 1S) 1.99934 -10.04398 17 C 2 S Val( 2S) 1.09547 -0.25904 18 C 2 S Ryd( 3S) 0.00073 1.36928 19 C 2 S Ryd( 4S) 0.00002 4.21428 20 C 2 px Val( 2p) 1.24775 -0.09061 21 C 2 px Ryd( 3p) 0.00315 0.84019 22 C 2 py Val( 2p) 1.08200 -0.08479 23 C 2 py Ryd( 3p) 0.00189 0.56299 24 C 2 pz Val( 2p) 1.24849 -0.08924 25 C 2 pz Ryd( 3p) 0.00252 0.69309 26 C 2 dxy Ryd( 3d) 0.00042 1.97994 27 C 2 dxz Ryd( 3d) 0.00046 1.96570 28 C 2 dyz Ryd( 3d) 0.00076 2.06231 29 C 2 dx2y2 Ryd( 3d) 0.00087 2.20807 30 C 2 dz2 Ryd( 3d) 0.00081 2.15143 31 H 3 S Val( 1S) 0.75525 0.09037 32 H 3 S Ryd( 2S) 0.00127 0.70199 33 H 4 S Val( 1S) 0.76256 0.07919 34 H 4 S Ryd( 2S) 0.00104 0.70710 35 H 5 S Val( 1S) 0.75291 0.09779 36 H 5 S Ryd( 2S) 0.00112 0.65235 37 C 6 S Cor( 1S) 1.99932 -10.04412 38 C 6 S Val( 2S) 1.09817 -0.25616 39 C 6 S Ryd( 3S) 0.00073 1.30108 40 C 6 S Ryd( 4S) 0.00002 4.21760 41 C 6 px Val( 2p) 1.23471 -0.08435 42 C 6 px Ryd( 3p) 0.00224 0.71021 43 C 6 py Val( 2p) 1.23662 -0.08471 44 C 6 py Ryd( 3p) 0.00263 0.69587 45 C 6 pz Val( 2p) 1.08879 -0.08183 46 C 6 pz Ryd( 3p) 0.00181 0.56759 47 C 6 dxy Ryd( 3d) 0.00039 1.96325 48 C 6 dxz Ryd( 3d) 0.00044 1.97582 49 C 6 dyz Ryd( 3d) 0.00069 2.08268 50 C 6 dx2y2 Ryd( 3d) 0.00109 2.19857 51 C 6 dz2 Ryd( 3d) 0.00071 2.16943 52 H 7 S Val( 1S) 0.76071 0.09326 53 H 7 S Ryd( 2S) 0.00094 0.69887 54 H 8 S Val( 1S) 0.76100 0.09289 55 H 8 S Ryd( 2S) 0.00132 0.65995 56 H 9 S Val( 1S) 0.75929 0.08872 57 H 9 S Ryd( 2S) 0.00090 0.66005 58 C 10 S Cor( 1S) 1.99899 -10.04364 59 C 10 S Val( 2S) 0.87982 -0.14359 60 C 10 S Ryd( 3S) 0.00152 1.06535 61 C 10 S Ryd( 4S) 0.00004 4.29829 62 C 10 px Val( 2p) 1.04691 -0.04903 63 C 10 px Ryd( 3p) 0.00503 1.18593 64 C 10 py Val( 2p) 1.09128 -0.05070 65 C 10 py Ryd( 3p) 0.00481 0.99134 66 C 10 pz Val( 2p) 1.05282 -0.09278 67 C 10 pz Ryd( 3p) 0.00336 0.75067 68 C 10 dxy Ryd( 3d) 0.00072 2.45339 69 C 10 dxz Ryd( 3d) 0.00045 1.97414 70 C 10 dyz Ryd( 3d) 0.00052 1.99390 71 C 10 dx2y2 Ryd( 3d) 0.00070 2.37705 72 C 10 dz2 Ryd( 3d) 0.00042 2.26700 73 C 11 S Cor( 1S) 1.99907 -10.04891 74 C 11 S Val( 2S) 0.95822 -0.16874 75 C 11 S Ryd( 3S) 0.00058 1.14226 76 C 11 S Ryd( 4S) 0.00004 4.12114 77 C 11 px Val( 2p) 1.08384 -0.04148 78 C 11 px Ryd( 3p) 0.00357 0.95474 79 C 11 py Val( 2p) 1.16360 -0.05050 80 C 11 py Ryd( 3p) 0.00459 1.01739 81 C 11 pz Val( 2p) 1.00076 -0.09889 82 C 11 pz Ryd( 3p) 0.00056 0.65618 83 C 11 dxy Ryd( 3d) 0.00080 2.35577 84 C 11 dxz Ryd( 3d) 0.00057 1.92750 85 C 11 dyz Ryd( 3d) 0.00035 1.90844 86 C 11 dx2y2 Ryd( 3d) 0.00067 2.40492 87 C 11 dz2 Ryd( 3d) 0.00045 2.24965 88 C 12 S Cor( 1S) 1.99904 -10.04888 89 C 12 S Val( 2S) 0.96244 -0.17502 90 C 12 S Ryd( 3S) 0.00059 1.21192 91 C 12 S Ryd( 4S) 0.00003 4.05878 92 C 12 px Val( 2p) 1.09586 -0.04192 93 C 12 px Ryd( 3p) 0.00364 0.85152 94 C 12 py Val( 2p) 1.14121 -0.05284 95 C 12 py Ryd( 3p) 0.00424 0.98334 96 C 12 pz Val( 2p) 1.06209 -0.10088 97 C 12 pz Ryd( 3p) 0.00080 0.65102 98 C 12 dxy Ryd( 3d) 0.00085 2.34274 99 C 12 dxz Ryd( 3d) 0.00044 1.91419 100 C 12 dyz Ryd( 3d) 0.00039 1.90348 101 C 12 dx2y2 Ryd( 3d) 0.00056 2.37289 102 C 12 dz2 Ryd( 3d) 0.00043 2.26339 103 C 13 S Cor( 1S) 1.99889 -10.10988 104 C 13 S Val( 2S) 0.87923 -0.16684 105 C 13 S Ryd( 3S) 0.00055 0.99598 106 C 13 S Ryd( 4S) 0.00006 4.19492 107 C 13 px Val( 2p) 0.86738 -0.03587 108 C 13 px Ryd( 3p) 0.00499 1.06418 109 C 13 py Val( 2p) 1.07911 -0.04869 110 C 13 py Ryd( 3p) 0.00627 0.96957 111 C 13 pz Val( 2p) 0.98045 -0.09904 112 C 13 pz Ryd( 3p) 0.00060 0.68649 113 C 13 dxy Ryd( 3d) 0.00082 2.41077 114 C 13 dxz Ryd( 3d) 0.00146 1.90126 115 C 13 dyz Ryd( 3d) 0.00057 1.96869 116 C 13 dx2y2 Ryd( 3d) 0.00117 2.33996 117 C 13 dz2 Ryd( 3d) 0.00049 2.22988 118 C 14 S Cor( 1S) 1.99904 -10.05010 119 C 14 S Val( 2S) 0.96450 -0.17704 120 C 14 S Ryd( 3S) 0.00056 1.18964 121 C 14 S Ryd( 4S) 0.00004 4.07054 122 C 14 px Val( 2p) 1.08574 -0.04242 123 C 14 px Ryd( 3p) 0.00361 0.81754 124 C 14 py Val( 2p) 1.15521 -0.05449 125 C 14 py Ryd( 3p) 0.00425 1.02597 126 C 14 pz Val( 2p) 1.05567 -0.10080 127 C 14 pz Ryd( 3p) 0.00074 0.64314 128 C 14 dxy Ryd( 3d) 0.00085 2.33604 129 C 14 dxz Ryd( 3d) 0.00046 1.92975 130 C 14 dyz Ryd( 3d) 0.00037 1.89305 131 C 14 dx2y2 Ryd( 3d) 0.00058 2.36897 132 C 14 dz2 Ryd( 3d) 0.00045 2.25657 133 C 15 S Cor( 1S) 1.99907 -10.04980 134 C 15 S Val( 2S) 0.96050 -0.16919 135 C 15 S Ryd( 3S) 0.00061 1.14600 136 C 15 S Ryd( 4S) 0.00004 4.11901 137 C 15 px Val( 2p) 1.09150 -0.04105 138 C 15 px Ryd( 3p) 0.00406 0.89294 139 C 15 py Val( 2p) 1.14820 -0.04643 140 C 15 py Ryd( 3p) 0.00465 0.97822 141 C 15 pz Val( 2p) 0.99084 -0.09741 142 C 15 pz Ryd( 3p) 0.00065 0.66690 143 C 15 dxy Ryd( 3d) 0.00083 2.33881 144 C 15 dxz Ryd( 3d) 0.00055 1.91178 145 C 15 dyz Ryd( 3d) 0.00041 1.92001 146 C 15 dx2y2 Ryd( 3d) 0.00062 2.40265 147 C 15 dz2 Ryd( 3d) 0.00042 2.25122 148 H 16 S Val( 1S) 0.75595 0.09628 149 H 16 S Ryd( 2S) 0.00109 0.61405 150 H 17 S Val( 1S) 0.76277 0.08750 151 H 17 S Ryd( 2S) 0.00091 0.57359 152 N 18 S Cor( 1S) 1.99962 -14.22159 153 N 18 S Val( 2S) 1.37228 -0.56791 154 N 18 S Ryd( 3S) 0.00007 1.42887 155 N 18 S Ryd( 4S) 0.00001 3.50892 156 N 18 px Val( 2p) 1.27238 -0.19288 157 N 18 px Ryd( 3p) 0.00165 0.81375 158 N 18 py Val( 2p) 1.41541 -0.21271 159 N 18 py Ryd( 3p) 0.00122 1.23840 160 N 18 pz Val( 2p) 1.84148 -0.22867 161 N 18 pz Ryd( 3p) 0.00165 0.75611 162 N 18 dxy Ryd( 3d) 0.00078 2.23435 163 N 18 dxz Ryd( 3d) 0.00021 1.86909 164 N 18 dyz Ryd( 3d) 0.00012 1.74167 165 N 18 dx2y2 Ryd( 3d) 0.00046 2.27052 166 N 18 dz2 Ryd( 3d) 0.00075 2.10028 167 H 19 S Val( 1S) 0.57907 0.09242 168 H 19 S Ryd( 2S) 0.00086 0.59993 169 H 20 S Val( 1S) 0.57917 0.09226 170 H 20 S Ryd( 2S) 0.00086 0.59992 171 H 21 S Val( 1S) 0.76373 0.08666 172 H 21 S Ryd( 2S) 0.00092 0.57322 173 H 22 S Val( 1S) 0.75883 0.09039 174 H 22 S Ryd( 2S) 0.00091 0.65998 175 Cl 23 S Cor( 1S) 2.00000 -100.06904 176 Cl 23 S Cor( 2S) 1.99977 -10.54660 177 Cl 23 S Val( 3S) 1.82847 -0.98940 178 Cl 23 S Ryd( 4S) 0.00299 0.58134 179 Cl 23 S Ryd( 5S) 0.00001 4.28734 180 Cl 23 px Cor( 2p) 1.99997 -7.18882 181 Cl 23 px Val( 3p) 1.84613 -0.28932 182 Cl 23 px Ryd( 4p) 0.00214 0.52866 183 Cl 23 py Cor( 2p) 1.99995 -7.19019 184 Cl 23 py Val( 3p) 1.72033 -0.28144 185 Cl 23 py Ryd( 4p) 0.00260 0.52295 186 Cl 23 pz Cor( 2p) 1.99995 -7.19111 187 Cl 23 pz Val( 3p) 1.63211 -0.27514 188 Cl 23 pz Ryd( 4p) 0.00281 0.50507 189 Cl 23 dxy Ryd( 3d) 0.00130 1.01387 190 Cl 23 dxz Ryd( 3d) 0.00170 1.03247 191 Cl 23 dyz Ryd( 3d) 0.00286 1.07887 192 Cl 23 dx2y2 Ryd( 3d) 0.00109 0.97674 193 Cl 23 dz2 Ryd( 3d) 0.00152 1.05950 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 -0.05498 1.99888 4.03134 0.02476 6.05498 C 2 -0.68469 1.99934 4.67370 0.01164 6.68469 H 3 0.24348 0.00000 0.75525 0.00127 0.75652 H 4 0.23640 0.00000 0.76256 0.00104 0.76360 H 5 0.24597 0.00000 0.75291 0.00112 0.75403 C 6 -0.66838 1.99932 4.65829 0.01076 6.66838 H 7 0.23835 0.00000 0.76071 0.00094 0.76165 H 8 0.23768 0.00000 0.76100 0.00132 0.76232 H 9 0.23980 0.00000 0.75929 0.00090 0.76020 C 10 -0.08739 1.99899 4.07083 0.01757 6.08739 C 11 -0.21769 1.99907 4.20643 0.01219 6.21769 C 12 -0.27262 1.99904 4.26159 0.01199 6.27262 C 13 0.17795 1.99889 3.80619 0.01697 5.82205 C 14 -0.27206 1.99904 4.26112 0.01190 6.27206 C 15 -0.20295 1.99907 4.19104 0.01285 6.20295 H 16 0.24296 0.00000 0.75595 0.00109 0.75704 H 17 0.23632 0.00000 0.76277 0.00091 0.76368 N 18 -0.90809 1.99962 5.90155 0.00691 7.90809 H 19 0.42006 0.00000 0.57907 0.00086 0.57994 H 20 0.41997 0.00000 0.57917 0.00086 0.58003 H 21 0.23535 0.00000 0.76373 0.00092 0.76465 H 22 0.24026 0.00000 0.75883 0.00091 0.75974 Cl 23 -0.04570 9.99965 7.02704 0.01901 17.04570 ======================================================================= * Total * -0.00000 29.99091 59.84039 0.16870 90.00000 Natural Population -------------------------------------------------------- Core 29.99091 ( 99.9697% of 30) Valence 59.84039 ( 99.7340% of 60) Natural Minimal Basis 89.83130 ( 99.8126% of 90) Natural Rydberg Basis 0.16870 ( 0.1874% of 90) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.07)3p( 0.02)3d( 0.01) C 2 [core]2S( 1.10)2p( 3.58)3p( 0.01) H 3 1S( 0.76) H 4 1S( 0.76) H 5 1S( 0.75) C 6 [core]2S( 1.10)2p( 3.56)3p( 0.01) H 7 1S( 0.76) H 8 1S( 0.76) H 9 1S( 0.76) C 10 [core]2S( 0.88)2p( 3.19)3p( 0.01) C 11 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 12 [core]2S( 0.96)2p( 3.30)3p( 0.01) C 13 [core]2S( 0.88)2p( 2.93)3p( 0.01) C 14 [core]2S( 0.96)2p( 3.30)3p( 0.01) C 15 [core]2S( 0.96)2p( 3.23)3p( 0.01) H 16 1S( 0.76) H 17 1S( 0.76) N 18 [core]2S( 1.37)2p( 4.53) H 19 1S( 0.58) H 20 1S( 0.58) H 21 1S( 0.76) H 22 1S( 0.76) Cl 23 [core]3S( 1.83)3p( 5.20)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 86.68584 3.31416 15 24 0 6 3 3 0.46 2(2) 1.90 86.68584 3.31416 15 24 0 6 3 3 0.46 3(1) 1.80 86.55246 3.44754 15 23 0 7 3 3 0.46 4(2) 1.80 86.55246 3.44754 15 23 0 7 3 3 0.46 5(1) 1.70 87.20389 2.79611 15 24 0 6 2 3 0.44 6(2) 1.70 87.20389 2.79611 15 24 0 6 2 3 0.44 7(1) 1.60 88.37480 1.62520 15 26 0 4 0 3 0.46 8(2) 1.60 88.41380 1.58620 15 26 0 4 0 3 0.44 9(3) 1.60 87.84513 2.15487 15 25 0 5 1 3 0.40 10(4) 1.60 88.41380 1.58620 15 26 0 4 0 3 0.44 11(5) 1.60 88.37480 1.62520 15 26 0 4 0 3 0.46 12(6) 1.60 87.84513 2.15487 15 25 0 5 1 3 0.40 13(7) 1.60 88.41380 1.58620 15 26 0 4 0 3 0.44 14(8) 1.60 88.37480 1.62520 15 26 0 4 0 3 0.46 15(9) 1.60 87.84513 2.15487 15 25 0 5 1 3 0.40 16(1) 1.50 88.41380 1.58620 15 26 0 4 0 3 0.44 17(2) 1.50 88.37480 1.62520 15 26 0 4 0 3 0.46 18(3) 1.50 87.84513 2.15487 15 25 0 5 1 3 0.40 19(4) 1.50 88.41380 1.58620 15 26 0 4 0 3 0.44 20(5) 1.50 88.37480 1.62520 15 26 0 4 0 3 0.46 21(6) 1.50 87.84513 2.15487 15 25 0 5 1 3 0.40 22(7) 1.50 88.41380 1.58620 15 26 0 4 0 3 0.44 23(8) 1.50 88.37480 1.62520 15 26 0 4 0 3 0.46 24(9) 1.50 87.84513 2.15487 15 25 0 5 1 3 0.40 25(1) 1.60 88.41380 1.58620 15 26 0 4 0 3 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 29.99092 ( 99.970% of 30) Valence Lewis 58.42288 ( 97.371% of 60) ================== ============================ Total Lewis 88.41380 ( 98.238% of 90) ----------------------------------------------------- Valence non-Lewis 1.46554 ( 1.628% of 90) Rydberg non-Lewis 0.12066 ( 0.134% of 90) ================== ============================ Total non-Lewis 1.58620 ( 1.762% of 90) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98317) BD ( 1) C 1 - C 2 ( 51.91%) 0.7205* C 1 s( 27.35%)p 2.65( 72.61%)d 0.00( 0.04%) 0.0001 0.5230 -0.0053 0.0012 0.2701 0.0114 0.7911 -0.0033 -0.1647 -0.0083 0.0104 -0.0035 -0.0072 -0.0131 -0.0086 ( 48.09%) 0.6934* C 2 s( 26.97%)p 2.71( 72.99%)d 0.00( 0.04%) 0.0004 0.5192 -0.0074 0.0028 -0.2457 0.0120 -0.8084 -0.0105 0.1252 -0.0049 0.0096 -0.0014 -0.0047 -0.0141 -0.0100 2. (1.97865) BD ( 1) C 1 - C 6 ( 52.16%) 0.7222* C 1 s( 27.28%)p 2.66( 72.68%)d 0.00( 0.04%) 0.0001 0.5223 -0.0049 0.0014 0.2756 0.0122 -0.2822 -0.0041 0.7556 0.0047 -0.0047 0.0098 -0.0109 -0.0007 0.0131 ( 47.84%) 0.6916* C 6 s( 27.04%)p 2.70( 72.92%)d 0.00( 0.04%) 0.0005 0.5200 -0.0063 0.0030 -0.2483 0.0066 0.2456 -0.0057 -0.7792 -0.0064 -0.0028 0.0095 -0.0090 0.0000 0.0155 3. (1.97293) BD ( 1) C 1 - C 10 ( 50.95%) 0.7138* C 1 s( 27.45%)p 2.64( 72.49%)d 0.00( 0.05%) 0.0002 0.5239 -0.0038 0.0002 -0.8441 -0.0011 -0.0752 -0.0032 -0.0821 -0.0086 0.0039 0.0050 0.0016 0.0192 -0.0109 ( 49.05%) 0.7004* C 10 s( 30.88%)p 2.24( 69.08%)d 0.00( 0.04%) 0.0000 0.5557 0.0046 -0.0010 0.8290 -0.0198 0.0420 -0.0006 0.0375 -0.0083 0.0015 0.0012 -0.0004 0.0155 -0.0113 4. (1.98049) BD ( 1) C 1 -Cl 23 ( 44.95%) 0.6704* C 1 s( 17.93%)p 4.57( 81.88%)d 0.01( 0.20%) 0.0000 0.4230 0.0182 -0.0032 0.3708 0.0027 -0.5363 0.0080 -0.6273 0.0002 -0.0182 -0.0215 0.0321 -0.0069 0.0097 ( 55.05%) 0.7420*Cl 23 s( 18.92%)p 4.26( 80.65%)d 0.02( 0.43%) 0.0000 0.0003 0.4323 -0.0474 0.0004 -0.0001 -0.3686 0.0205 0.0001 0.5311 -0.0307 0.0001 0.6212 -0.0353 -0.0272 -0.0324 0.0471 -0.0105 0.0150 5. (1.98875) BD ( 1) C 2 - H 3 ( 62.23%) 0.7888* C 2 s( 24.24%)p 3.12( 75.69%)d 0.00( 0.06%) -0.0000 0.4924 0.0027 -0.0007 -0.2540 0.0212 0.2715 0.0140 -0.7862 0.0010 -0.0045 0.0127 -0.0108 0.0006 0.0182 ( 37.77%) 0.6146* H 3 s(100.00%) 1.0000 0.0012 6. (1.98208) BD ( 1) C 2 - H 4 ( 61.81%) 0.7862* C 2 s( 24.31%)p 3.11( 75.62%)d 0.00( 0.07%) -0.0002 0.4931 0.0041 -0.0007 -0.3537 0.0183 0.5173 0.0187 0.6024 -0.0023 -0.0109 -0.0136 0.0175 -0.0028 0.0064 ( 38.19%) 0.6180* H 4 s(100.00%) 1.0000 0.0012 7. (1.98945) BD ( 1) C 2 - H 5 ( 62.36%) 0.7897* C 2 s( 24.39%)p 3.10( 75.55%)d 0.00( 0.06%) -0.0000 0.4938 -0.0031 -0.0007 0.8652 -0.0068 0.0616 0.0192 0.0509 -0.0071 0.0017 0.0032 0.0006 0.0213 -0.0119 ( 37.64%) 0.6135* H 5 s(100.00%) 1.0000 0.0010 8. (1.98862) BD ( 1) C 6 - H 7 ( 61.94%) 0.7870* C 6 s( 24.35%)p 3.10( 75.58%)d 0.00( 0.06%) 0.0000 -0.4935 0.0001 0.0006 0.2471 -0.0111 0.8198 -0.0026 -0.1493 -0.0165 -0.0126 0.0021 0.0052 0.0173 0.0117 ( 38.06%) 0.6169* H 7 s(100.00%) -1.0000 -0.0006 9. (1.98881) BD ( 1) C 6 - H 8 ( 61.97%) 0.7872* C 6 s( 24.08%)p 3.15( 75.86%)d 0.00( 0.06%) -0.0001 0.4907 0.0008 -0.0009 0.8671 -0.0034 0.0460 -0.0088 0.0653 0.0165 0.0031 0.0017 0.0004 0.0214 -0.0126 ( 38.03%) 0.6167* H 8 s(100.00%) 1.0000 0.0015 10. (1.98216) BD ( 1) C 6 - H 9 ( 61.95%) 0.7871* C 6 s( 24.47%)p 3.08( 75.47%)d 0.00( 0.06%) -0.0002 0.4946 0.0019 -0.0007 -0.3528 0.0077 0.5143 -0.0104 0.6044 0.0155 -0.0113 -0.0125 0.0180 -0.0044 0.0043 ( 38.05%) 0.6168* H 9 s(100.00%) 1.0000 0.0009 11. (1.97603) BD ( 1) C 10 - C 11 ( 50.78%) 0.7126* C 10 s( 34.64%)p 1.89( 65.32%)d 0.00( 0.04%) -0.0003 0.5886 -0.0044 0.0008 -0.4213 -0.0015 0.6709 0.0105 -0.1597 -0.0015 -0.0141 0.0037 -0.0052 -0.0061 -0.0099 ( 49.22%) 0.7016* C 11 s( 34.58%)p 1.89( 65.38%)d 0.00( 0.04%) -0.0000 0.5880 -0.0034 0.0022 0.4472 0.0155 -0.6573 0.0013 0.1470 0.0006 -0.0137 0.0036 -0.0059 -0.0068 -0.0106 12. (1.67637) BD ( 2) C 10 - C 11 ( 52.10%) 0.7218* C 10 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0001 0.0080 0.0051 -0.0001 -0.0593 -0.0015 0.1890 0.0000 0.9800 -0.0023 -0.0030 -0.0139 0.0086 -0.0008 -0.0041 ( 47.90%) 0.6921* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0022 0.0011 0.0001 -0.0618 0.0000 0.1794 -0.0002 0.9816 -0.0037 0.0018 0.0033 -0.0177 0.0034 0.0068 13. (1.97786) BD ( 1) C 10 - C 15 ( 50.91%) 0.7135* C 10 s( 34.42%)p 1.90( 65.54%)d 0.00( 0.04%) -0.0002 0.5867 -0.0040 0.0004 -0.3620 0.0001 -0.7154 -0.0113 0.1113 0.0004 0.0130 -0.0021 -0.0045 -0.0088 -0.0105 ( 49.09%) 0.7007* C 15 s( 34.86%)p 1.87( 65.10%)d 0.00( 0.04%) -0.0000 0.5904 -0.0036 0.0022 0.3845 0.0173 0.7018 -0.0020 -0.1020 0.0001 0.0127 -0.0014 -0.0045 -0.0101 -0.0113 14. (1.97689) BD ( 1) C 11 - C 12 ( 50.03%) 0.7073* C 11 s( 34.79%)p 1.87( 65.17%)d 0.00( 0.04%) 0.0000 0.5897 -0.0105 0.0001 -0.8046 -0.0142 -0.0306 0.0308 -0.0464 -0.0067 0.0037 0.0015 -0.0004 0.0159 -0.0111 ( 49.97%) 0.7069* C 12 s( 35.51%)p 1.82( 64.46%)d 0.00( 0.04%) -0.0002 0.5958 -0.0093 0.0004 0.7985 0.0125 0.0592 0.0312 0.0478 -0.0051 -0.0007 0.0028 -0.0007 0.0159 -0.0111 15. (1.98144) BD ( 1) C 11 - H 22 ( 62.07%) 0.7879* C 11 s( 30.58%)p 2.27( 69.37%)d 0.00( 0.06%) -0.0003 0.5528 0.0107 -0.0017 0.3839 -0.0191 0.7305 -0.0036 -0.1106 -0.0011 0.0165 -0.0022 -0.0048 -0.0114 -0.0121 ( 37.93%) 0.6159* H 22 s(100.00%) 1.0000 0.0009 16. (1.97994) BD ( 1) C 12 - C 13 ( 49.30%) 0.7022* C 12 s( 34.40%)p 1.91( 65.56%)d 0.00( 0.05%) 0.0000 0.5864 -0.0056 0.0013 -0.3915 -0.0278 -0.7006 0.0017 0.1033 -0.0023 0.0143 -0.0019 -0.0048 -0.0098 -0.0117 ( 50.70%) 0.7120* C 13 s( 37.13%)p 1.69( 62.82%)d 0.00( 0.04%) -0.0002 0.6094 0.0041 0.0010 0.3249 -0.0207 0.7143 0.0062 -0.1097 -0.0027 0.0134 -0.0019 -0.0044 -0.0106 -0.0100 17. (1.64370) BD ( 2) C 12 - C 13 ( 53.22%) 0.7295* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0020 0.0005 0.0001 -0.0707 0.0008 0.1824 -0.0020 0.9804 -0.0103 0.0014 0.0009 -0.0175 0.0032 0.0061 ( 46.78%) 0.6840* C 13 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0001 0.0005 -0.0000 -0.0687 0.0007 0.1820 -0.0024 0.9806 -0.0126 0.0026 0.0186 0.0116 -0.0035 -0.0015 18. (1.98219) BD ( 1) C 12 - H 21 ( 61.80%) 0.7861* C 12 s( 30.05%)p 2.33( 69.90%)d 0.00( 0.05%) -0.0003 0.5480 0.0121 -0.0013 -0.4502 0.0111 0.6862 -0.0042 -0.1590 0.0014 -0.0176 0.0042 -0.0063 -0.0069 -0.0112 ( 38.20%) 0.6180* H 21 s(100.00%) 1.0000 0.0014 19. (1.98002) BD ( 1) C 13 - C 14 ( 50.69%) 0.7120* C 13 s( 37.10%)p 1.69( 62.86%)d 0.00( 0.04%) -0.0002 0.6091 0.0040 0.0010 0.3888 -0.0198 -0.6736 -0.0087 0.1523 0.0001 -0.0150 0.0035 -0.0059 -0.0078 -0.0095 ( 49.31%) 0.7022* C 14 s( 34.41%)p 1.90( 65.54%)d 0.00( 0.05%) 0.0000 0.5866 -0.0058 0.0013 -0.4532 -0.0276 0.6526 -0.0048 -0.1525 -0.0010 -0.0156 0.0038 -0.0062 -0.0067 -0.0113 20. (1.99297) BD ( 1) C 13 - N 18 ( 39.86%) 0.6314* C 13 s( 25.63%)p 2.90( 74.27%)d 0.00( 0.10%) -0.0001 0.5061 -0.0133 -0.0032 -0.8587 -0.0173 -0.0493 -0.0009 -0.0509 -0.0011 0.0032 0.0033 -0.0002 0.0272 -0.0168 ( 60.14%) 0.7755* N 18 s( 37.06%)p 1.70( 62.90%)d 0.00( 0.04%) 0.0001 0.6088 0.0044 0.0012 0.7904 0.0052 0.0450 0.0003 0.0463 0.0003 0.0017 0.0024 -0.0017 0.0142 -0.0137 21. (1.97733) BD ( 1) C 14 - C 15 ( 50.08%) 0.7077* C 14 s( 35.47%)p 1.82( 64.49%)d 0.00( 0.04%) -0.0002 0.5955 -0.0087 0.0004 0.8001 0.0151 0.0325 -0.0302 0.0505 0.0063 0.0044 0.0017 -0.0005 0.0152 -0.0110 ( 49.92%) 0.7065* C 15 s( 34.75%)p 1.88( 65.21%)d 0.00( 0.04%) 0.0000 0.5894 -0.0107 0.0001 -0.8033 -0.0112 -0.0618 -0.0329 -0.0429 0.0056 -0.0003 0.0024 -0.0006 0.0164 -0.0110 22. (1.70534) BD ( 2) C 14 - C 15 ( 52.57%) 0.7251* C 14 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0008 0.0008 0.0001 -0.0687 0.0005 0.1823 -0.0019 0.9806 -0.0099 0.0020 0.0148 0.0107 -0.0031 -0.0015 ( 47.43%) 0.6887* C 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0024 0.0024 0.0005 -0.0681 -0.0008 0.1819 -0.0013 0.9807 -0.0073 -0.0038 -0.0180 0.0064 0.0002 -0.0039 23. (1.98231) BD ( 1) C 14 - H 17 ( 61.85%) 0.7865* C 14 s( 30.06%)p 2.32( 69.88%)d 0.00( 0.05%) 0.0003 -0.5482 -0.0119 0.0013 0.3851 -0.0111 0.7337 -0.0053 -0.1099 0.0005 -0.0163 0.0023 0.0048 0.0103 0.0119 ( 38.15%) 0.6176* H 17 s(100.00%) -1.0000 -0.0014 24. (1.98228) BD ( 1) C 15 - H 16 ( 62.21%) 0.7887* C 15 s( 30.34%)p 2.29( 69.60%)d 0.00( 0.06%) 0.0004 -0.5507 -0.0111 0.0016 -0.4482 0.0140 0.6852 -0.0033 -0.1595 0.0042 0.0177 -0.0046 0.0069 0.0076 0.0113 ( 37.79%) 0.6147* H 16 s(100.00%) -1.0000 -0.0018 25. (1.99415) BD ( 1) N 18 - H 19 ( 71.12%) 0.8433* N 18 s( 31.41%)p 2.18( 68.54%)d 0.00( 0.05%) -0.0001 0.5605 -0.0022 -0.0004 -0.3969 -0.0230 -0.7184 -0.0020 0.1059 -0.0013 0.0142 -0.0017 -0.0053 -0.0096 -0.0134 ( 28.88%) 0.5374* H 19 s(100.00%) 1.0000 0.0029 26. (1.99413) BD ( 1) N 18 - H 20 ( 71.11%) 0.8433* N 18 s( 31.42%)p 2.18( 68.53%)d 0.00( 0.05%) -0.0001 0.5605 -0.0022 -0.0004 -0.4606 -0.0231 0.6695 -0.0006 -0.1565 -0.0015 -0.0154 0.0040 -0.0067 -0.0066 -0.0128 ( 28.89%) 0.5375* H 20 s(100.00%) 1.0000 0.0029 27. (1.99889) CR ( 1) C 1 s(100.00%) 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 28. (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 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 29. (1.99932) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0001 -0.0000 -0.0001 0.0000 0.0005 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 30. (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 31. (1.99907) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 0.0002 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 32. (1.99904) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 0.0002 0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 33. (1.99889) CR ( 1) C 13 s(100.00%) 1.0000 0.0003 -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 34. (1.99904) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 35. (1.99907) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0002 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 36. (1.99962) CR ( 1) N 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 37. (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 38. (1.99977) 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 39. (1.99997) 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 40. (1.99995) 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 41. (1.99995) 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 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 42. (1.85997) LP ( 1) N 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) -0.0000 0.0002 0.0001 0.0000 -0.0680 0.0013 0.1823 -0.0034 0.9807 -0.0186 0.0003 0.0019 0.0001 -0.0002 0.0002 43. (1.99247) LP ( 1)Cl 23 s( 81.11%)p 0.23( 18.88%)d 0.00( 0.01%) 0.0000 -0.0003 0.9005 0.0122 -0.0002 0.0001 0.1416 -0.0058 -0.0001 -0.2506 0.0081 -0.0001 -0.3252 0.0092 0.0042 0.0049 -0.0080 0.0016 -0.0028 44. (1.96752) LP ( 2)Cl 23 s( 0.11%)p99.99( 99.87%)d 0.13( 0.01%) 0.0000 -0.0000 0.0334 0.0015 -0.0001 -0.0000 0.4382 0.0057 0.0000 -0.5517 -0.0081 -0.0000 0.7086 0.0107 0.0065 0.0004 0.0003 0.0021 0.0100 45. (1.96484) LP ( 3)Cl 23 s( 0.05%)p99.99( 99.93%)d 0.34( 0.02%) -0.0000 -0.0000 0.0224 0.0013 0.0002 -0.0000 0.8063 0.0120 -0.0000 0.5893 0.0099 -0.0000 -0.0409 -0.0011 0.0028 0.0084 0.0058 -0.0076 -0.0010 46. (0.00774) RY*( 1) C 1 s( 0.85%)p99.99( 95.28%)d 4.54( 3.87%) -0.0000 0.0010 0.0918 0.0094 -0.0042 -0.0487 0.0066 0.9561 0.0125 -0.1901 -0.1180 0.0390 0.0765 -0.0900 -0.0963 47. (0.00543) RY*( 2) C 1 s( 1.24%)p72.33( 89.65%)d 7.35( 9.11%) -0.0000 -0.0040 0.1094 0.0205 -0.0136 0.6678 0.0044 0.1611 -0.0065 0.6514 0.1341 0.1572 0.1056 -0.1042 0.1626 48. (0.00526) RY*( 3) C 1 s( 3.53%)p26.35( 93.06%)d 0.96( 3.40%) -0.0000 0.0124 0.1864 0.0202 -0.0012 -0.6787 0.0148 0.0930 0.0062 0.6791 -0.0663 -0.1260 0.0219 0.0926 0.0686 49. (0.00102) RY*( 4) C 1 s( 7.49%)p 0.47( 3.53%)d11.87( 88.98%) -0.0000 -0.0082 0.2725 -0.0250 -0.0196 0.1289 0.0223 -0.0679 0.0334 -0.1099 -0.1806 -0.7108 0.5440 -0.1100 0.2097 50. (0.00064) RY*( 5) C 1 s( 0.03%)p99.99( 4.29%)d99.99( 95.69%) -0.0000 -0.0004 -0.0055 0.0154 0.0013 0.1313 0.0031 0.1499 -0.0135 -0.0542 -0.0436 -0.3196 -0.5666 0.4786 0.5502 51. (0.00053) RY*( 6) C 1 s( 5.79%)p 0.40( 2.30%)d15.88( 91.91%) -0.0000 0.0009 0.2342 0.0549 -0.0052 0.1147 -0.0177 -0.0136 0.0002 0.0965 0.0691 -0.4440 -0.5584 -0.3753 -0.5143 52. (0.00049) RY*( 7) C 1 s( 0.59%)p 4.98( 2.93%)d99.99( 96.48%) 0.0000 -0.0021 0.0672 0.0368 0.0214 0.1541 0.0010 0.0302 0.0072 0.0641 0.0988 -0.1230 0.1932 0.7625 -0.5668 53. (0.00036) RY*( 8) C 1 s( 3.82%)p 1.15( 4.40%)d24.01( 91.78%) 0.0000 0.0028 0.1936 0.0267 0.0046 -0.1405 -0.0116 0.0709 0.0021 -0.1382 0.9405 -0.0666 0.0826 -0.0265 0.1458 54. (0.00020) RY*( 9) C 1 s( 77.14%)p 0.06( 4.86%)d 0.23( 17.99%) -0.0000 -0.0008 0.8748 0.0784 -0.0009 0.0148 0.0098 -0.1338 0.0023 -0.1744 -0.1705 0.3648 -0.0785 0.0856 0.0655 55. (0.00001) RY*(10) C 1 s( 99.50%)p 0.00( 0.05%)d 0.00( 0.45%) 56. (0.00263) RY*( 1) C 2 s( 1.20%)p76.86( 92.52%)d 5.22( 6.28%) 0.0000 -0.0011 0.1096 0.0044 -0.0098 -0.1838 0.0039 -0.0483 -0.0087 -0.9428 0.0760 -0.0036 0.2055 0.0477 -0.1118 57. (0.00238) RY*( 2) C 2 s( 0.04%)p99.99( 93.94%)d99.99( 6.02%) -0.0000 0.0146 0.0145 0.0015 -0.0261 -0.8914 -0.0026 0.3277 -0.0039 0.1915 0.1581 -0.0100 0.0160 0.1760 -0.0621 58. (0.00100) RY*( 3) C 2 s( 55.95%)p 0.73( 40.96%)d 0.06( 3.09%) -0.0000 -0.0156 0.7478 0.0018 0.0006 0.2503 -0.0179 0.5887 0.0040 -0.0039 0.1208 0.0173 -0.1205 0.0056 -0.0382 59. (0.00020) RY*( 4) C 2 s( 12.79%)p 2.90( 37.16%)d 3.91( 50.05%) 0.0000 0.0170 0.3572 0.0088 -0.0022 -0.1431 0.0226 -0.5919 0.0134 0.0074 0.3396 0.1503 -0.5946 0.0767 -0.0553 60. (0.00011) RY*( 5) C 2 s( 32.81%)p 0.70( 23.08%)d 1.34( 44.10%) -0.0000 0.0135 0.5029 0.2739 0.0104 -0.1671 -0.0008 -0.3988 -0.0120 0.2089 -0.2159 -0.0293 0.5839 -0.2285 0.0191 61. (0.00004) RY*( 6) C 2 s( 0.54%)p15.57( 8.46%)d99.99( 91.00%) 62. (0.00002) RY*( 7) C 2 s( 2.12%)p 0.50( 1.07%)d45.71( 96.82%) 63. (0.00003) RY*( 8) C 2 s( 2.47%)p 0.15( 0.36%)d39.42( 97.18%) 64. (0.00001) RY*( 9) C 2 s( 0.44%)p 1.05( 0.47%)d99.99( 99.09%) 65. (0.00000) RY*(10) C 2 s( 91.71%)p 0.02( 2.14%)d 0.07( 6.15%) 66. (0.00127) RY*( 1) H 3 s(100.00%) -0.0012 1.0000 67. (0.00104) RY*( 1) H 4 s(100.00%) -0.0012 1.0000 68. (0.00112) RY*( 1) H 5 s(100.00%) -0.0010 1.0000 69. (0.00278) RY*( 1) C 6 s( 0.61%)p99.99( 95.97%)d 5.61( 3.42%) 0.0000 -0.0062 0.0775 0.0073 0.0042 0.3829 -0.0123 -0.8305 0.0026 -0.3509 0.0058 -0.0261 0.1369 0.0440 0.1130 70. (0.00230) RY*( 2) C 6 s( 0.99%)p91.36( 90.74%)d 8.32( 8.27%) -0.0000 -0.0005 0.0996 -0.0018 -0.0166 -0.8109 -0.0091 -0.4425 -0.0039 0.2317 -0.0316 0.1731 0.1148 0.1945 -0.0264 71. (0.00101) RY*( 3) C 6 s( 61.69%)p 0.58( 36.04%)d 0.04( 2.27%) -0.0000 -0.0127 0.7853 0.0025 -0.0011 0.2554 0.0066 -0.0585 -0.0119 0.5400 0.0310 0.0318 -0.1290 -0.0572 0.0276 72. (0.00017) RY*( 4) C 6 s( 8.22%)p 3.13( 25.70%)d 8.04( 66.08%) 0.0000 0.0135 0.2864 0.0061 -0.0108 -0.0507 0.0069 0.0886 0.0214 -0.4960 0.0748 0.5225 -0.4943 0.2341 -0.2882 73. (0.00015) RY*( 5) C 6 s( 17.06%)p 2.03( 34.61%)d 2.83( 48.32%) 0.0000 0.0153 0.3972 0.1124 0.0156 -0.3470 -0.0013 0.1088 0.0051 -0.4622 0.1460 -0.3640 -0.0365 -0.4286 0.3799 74. (0.00008) RY*( 6) C 6 s( 14.41%)p 0.90( 12.96%)d 5.04( 72.63%) 75. (0.00002) RY*( 7) C 6 s( 1.95%)p 0.59( 1.15%)d49.79( 96.90%) 76. (0.00000) RY*( 8) C 6 s( 94.15%)p 0.02( 1.76%)d 0.04( 4.08%) 77. (0.00001) RY*( 9) C 6 s( 0.95%)p 1.17( 1.11%)d99.99( 97.93%) 78. (0.00000) RY*(10) C 6 s( 0.02%)p 6.14( 0.11%)d99.99( 99.88%) 79. (0.00094) RY*( 1) H 7 s(100.00%) -0.0006 1.0000 80. (0.00132) RY*( 1) H 8 s(100.00%) -0.0015 1.0000 81. (0.00090) RY*( 1) H 9 s(100.00%) -0.0009 1.0000 82. (0.00515) RY*( 1) C 10 s( 1.02%)p91.95( 93.67%)d 5.22( 5.31%) 0.0000 0.0117 0.1000 -0.0071 0.0182 0.8937 0.0060 -0.3386 0.0013 0.1514 -0.0970 0.0208 -0.0355 -0.2017 0.0368 83. (0.00478) RY*( 2) C 10 s( 0.13%)p99.99( 95.24%)d36.07( 4.63%) -0.0000 0.0039 0.0339 -0.0110 0.0069 0.3562 -0.0096 0.8897 0.0014 -0.1842 0.1565 -0.0844 -0.0076 -0.1204 -0.0103 84. (0.00332) RY*( 3) C 10 s( 1.29%)p74.60( 96.15%)d 1.99( 2.56%) 0.0000 -0.0045 0.1129 0.0108 -0.0058 0.0614 0.0020 -0.2419 -0.0059 -0.9482 0.0056 -0.1540 0.0238 -0.0084 -0.0350 85. (0.00137) RY*( 4) C 10 s( 96.71%)p 0.02( 2.40%)d 0.01( 0.89%) 0.0000 0.0006 0.9834 0.0091 -0.0075 -0.1209 -0.0008 0.0261 -0.0040 0.0929 0.0324 0.0589 -0.0579 -0.0257 -0.0187 86. (0.00064) RY*( 5) C 10 s( 0.24%)p 2.04( 0.49%)d99.99( 99.27%) 0.0000 0.0004 0.0480 0.0099 0.0009 -0.0198 -0.0028 0.0029 -0.0117 0.0660 -0.1190 -0.1694 0.9087 -0.1933 -0.2944 87. (0.00021) RY*( 6) C 10 s( 0.75%)p 2.33( 1.74%)d99.99( 97.51%) -0.0000 0.0038 0.0391 0.0770 0.0031 -0.0587 -0.0137 0.0963 -0.0064 0.0667 -0.6979 -0.6474 -0.1583 -0.0203 0.2086 88. (0.00014) RY*( 7) C 10 s( 0.01%)p 1.00( 4.97%)d19.11( 95.02%) 0.0000 -0.0014 -0.0038 0.0089 0.0016 -0.0196 0.0164 -0.1545 -0.0103 0.1584 0.6453 -0.7058 -0.1159 -0.0942 -0.1153 89. (0.00007) RY*( 8) C 10 s( 2.53%)p 1.93( 4.88%)d36.67( 92.60%) 90. (0.00006) RY*( 9) C 10 s( 36.01%)p 0.01( 0.52%)d 1.76( 63.47%) 91. (0.00002) RY*(10) C 10 s( 61.36%)p 0.00( 0.04%)d 0.63( 38.60%) 92. (0.00434) RY*( 1) C 11 s( 0.06%)p99.99( 92.98%)d99.99( 6.96%) -0.0000 -0.0113 0.0211 0.0044 0.0223 0.3252 0.0166 0.8978 -0.0021 -0.1317 -0.2151 0.0503 0.0144 0.1421 0.0184 93. (0.00270) RY*( 2) C 11 s( 0.80%)p99.99( 96.70%)d 3.11( 2.49%) 0.0000 -0.0148 0.0847 0.0252 0.0150 -0.9197 -0.0211 0.3262 0.0043 -0.1188 -0.0450 -0.0009 -0.0287 -0.1479 0.0151 94. (0.00081) RY*( 3) C 11 s( 0.00%)p 1.00( 5.37%)d17.63( 94.63%) 0.0000 0.0003 0.0051 -0.0034 0.0005 -0.0149 -0.0021 0.0362 -0.0110 0.2281 0.1963 0.8245 -0.4078 0.0306 0.2464 95. (0.00039) RY*( 4) C 11 s( 2.58%)p32.61( 84.24%)d 5.10( 13.18%) 0.0000 0.0008 0.1605 0.0083 -0.0025 -0.0444 -0.0015 0.1559 0.0018 0.9034 -0.0240 -0.3276 -0.1522 0.0260 -0.0047 96. (0.00030) RY*( 5) C 11 s( 95.73%)p 0.03( 3.26%)d 0.01( 1.02%) 0.0000 0.0036 0.9759 0.0696 -0.0146 0.0966 -0.0080 -0.0723 -0.0006 -0.1331 -0.0199 0.0537 0.0148 -0.0813 -0.0088 97. (0.00007) RY*( 6) C 11 s( 5.43%)p 0.33( 1.80%)d17.09( 92.77%) 98. (0.00004) RY*( 7) C 11 s( 52.13%)p 0.01( 0.35%)d 0.91( 47.52%) 99. (0.00004) RY*( 8) C 11 s( 0.16%)p43.49( 7.08%)d99.99( 92.75%) 100. (0.00002) RY*( 9) C 11 s( 0.67%)p11.99( 8.05%)d99.99( 91.27%) 101. (0.00001) RY*(10) C 11 s( 42.49%)p 0.01( 0.28%)d 1.35( 57.23%) 102. (0.00420) RY*( 1) C 12 s( 0.21%)p99.99( 92.86%)d33.53( 6.93%) -0.0000 -0.0147 0.0396 0.0168 -0.0156 -0.4928 0.0210 0.8075 -0.0049 -0.1816 0.2448 -0.0416 0.0405 0.0749 0.0193 103. (0.00243) RY*( 2) C 12 s( 0.23%)p99.99( 97.78%)d 8.54( 1.99%) 0.0000 0.0066 0.0478 0.0009 0.0248 -0.8454 0.0205 -0.5102 -0.0020 0.0408 -0.0368 0.0185 0.0211 0.1331 -0.0067 104. (0.00057) RY*( 3) C 12 s( 0.03%)p99.99( 14.67%)d99.99( 85.29%) 0.0000 0.0000 0.0170 0.0047 -0.0008 -0.0208 0.0017 0.0692 0.0111 0.3760 0.1171 0.8001 0.4225 -0.1366 -0.0430 105. (0.00049) RY*( 4) C 12 s( 0.05%)p99.99( 79.75%)d99.99( 20.20%) 0.0000 0.0002 0.0227 0.0019 0.0001 -0.0565 0.0000 0.1640 0.0022 0.8760 -0.0145 -0.2070 -0.3774 0.0831 0.0979 106. (0.00031) RY*( 5) C 12 s( 96.53%)p 0.00( 0.20%)d 0.03( 3.26%) 0.0000 0.0019 0.9785 0.0890 0.0128 0.0299 -0.0140 0.0090 0.0029 -0.0266 -0.1054 -0.0043 -0.0243 -0.1438 0.0148 107. (0.00007) RY*( 6) C 12 s( 3.42%)p 0.62( 2.12%)d27.59( 94.46%) 108. (0.00004) RY*( 7) C 12 s( 64.47%)p 0.00( 0.32%)d 0.55( 35.21%) 109. (0.00002) RY*( 8) C 12 s( 0.80%)p 6.61( 5.30%)d99.99( 93.90%) 110. (0.00001) RY*( 9) C 12 s( 6.34%)p 1.07( 6.76%)d13.70( 86.90%) 111. (0.00001) RY*(10) C 12 s( 27.95%)p 0.01( 0.36%)d 2.56( 71.69%) 112. (0.00661) RY*( 1) C 13 s( 0.00%)p 1.00( 96.42%)d 0.04( 3.58%) -0.0000 0.0000 0.0008 0.0001 -0.0004 0.0458 0.0065 -0.9638 -0.0013 0.1820 0.1847 -0.0353 0.0093 -0.0190 -0.0039 113. (0.00449) RY*( 2) C 13 s( 4.36%)p19.73( 86.12%)d 2.18( 9.52%) -0.0000 -0.0292 0.2066 -0.0109 -0.0121 -0.9248 -0.0008 -0.0540 -0.0010 -0.0540 -0.0315 -0.0185 -0.0421 -0.2993 0.0503 114. (0.00148) RY*( 3) C 13 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 0.0000 -0.0000 0.0011 -0.0001 -0.0014 0.0013 0.0037 -0.0074 0.0198 -0.0378 -0.1669 -0.9613 -0.1821 0.0976 -0.0594 115. (0.00068) RY*( 4) C 13 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 0.0000 0.0000 0.0039 0.0001 0.0005 0.0007 -0.0016 0.0018 -0.0083 0.0067 -0.0965 -0.1533 0.9133 -0.1643 -0.3253 116. (0.00023) RY*( 5) C 13 s( 92.40%)p 0.06( 5.55%)d 0.02( 2.06%) 0.0000 0.0126 0.9517 -0.1342 -0.0156 0.2320 -0.0009 0.0173 -0.0011 0.0328 -0.0103 -0.0167 0.0303 -0.0450 0.1313 117. (0.00017) RY*( 6) C 13 s( 0.02%)p99.99( 99.38%)d35.06( 0.60%) -0.0000 0.0012 0.0103 0.0081 -0.0014 0.0920 -0.0024 -0.1819 -0.0136 -0.9757 -0.0109 0.0326 0.0056 -0.0674 0.0173 118. (0.00014) RY*( 7) C 13 s( 0.00%)p 1.00( 3.64%)d26.50( 96.36%) 0.0000 -0.0002 0.0060 -0.0008 0.0016 -0.0127 -0.0218 0.1832 0.0040 -0.0465 0.9596 -0.1824 0.0485 -0.0815 -0.0210 119. (0.00013) RY*( 8) C 13 s( 2.01%)p 4.24( 8.55%)d44.39( 89.44%) 0.0000 -0.0149 0.1407 0.0119 0.0277 -0.2771 0.0017 -0.0324 0.0006 -0.0828 0.0787 0.0715 0.1182 0.9133 -0.1872 120. (0.00006) RY*( 9) C 13 s( 74.44%)p 0.00( 0.01%)d 0.34( 25.55%) 121. (0.00001) RY*(10) C 13 s( 26.90%)p 0.01( 0.24%)d 2.71( 72.85%) 122. (0.00410) RY*( 1) C 14 s( 0.11%)p99.99( 92.82%)d66.86( 7.07%) 0.0000 -0.0149 0.0243 0.0157 -0.0142 -0.4201 -0.0231 -0.8555 0.0032 0.1384 -0.2259 0.0477 0.0171 0.1277 0.0291 123. (0.00246) RY*( 2) C 14 s( 0.16%)p99.99( 97.79%)d12.44( 2.05%) 0.0000 0.0068 0.0400 0.0015 0.0264 -0.8864 -0.0180 0.4177 0.0052 -0.1289 0.0624 -0.0020 0.0251 0.1256 -0.0128 124. (0.00058) RY*( 3) C 14 s( 0.19%)p61.08( 11.68%)d99.99( 88.13%) -0.0000 0.0003 0.0437 0.0020 0.0008 -0.0190 -0.0003 0.0627 -0.0058 0.3354 0.1852 0.8388 -0.3120 -0.0071 0.2144 125. (0.00044) RY*( 4) C 14 s( 0.11%)p99.99( 82.12%)d99.99( 17.77%) 0.0000 0.0004 0.0326 -0.0040 0.0001 -0.0503 0.0019 0.1696 0.0081 0.8887 -0.0726 -0.1960 0.3313 -0.0657 -0.1413 126. (0.00029) RY*( 5) C 14 s( 96.47%)p 0.00( 0.34%)d 0.03( 3.18%) -0.0000 0.0015 0.9763 0.1073 0.0098 0.0206 0.0154 -0.0369 -0.0029 -0.0362 0.1031 -0.0648 -0.0120 -0.1293 0.0119 127. (0.00007) RY*( 6) C 14 s( 3.30%)p 0.62( 2.05%)d28.68( 94.65%) 128. (0.00004) RY*( 7) C 14 s( 62.65%)p 0.01( 0.41%)d 0.59( 36.95%) 129. (0.00002) RY*( 8) C 14 s( 1.30%)p 4.56( 5.91%)d71.63( 92.79%) 130. (0.00001) RY*( 9) C 14 s( 7.69%)p 0.88( 6.77%)d11.13( 85.55%) 131. (0.00001) RY*(10) C 14 s( 28.08%)p 0.01( 0.22%)d 2.55( 71.69%) 132. (0.00468) RY*( 1) C 15 s( 0.02%)p99.99( 93.57%)d99.99( 6.41%) -0.0000 0.0108 0.0078 0.0032 -0.0189 -0.5896 0.0195 0.7538 -0.0055 -0.1383 -0.2243 0.0332 -0.0371 -0.1061 -0.0090 133. (0.00304) RY*( 2) C 15 s( 1.09%)p89.36( 97.17%)d 1.60( 1.74%) 0.0000 -0.0139 0.0996 0.0274 0.0208 -0.7820 0.0154 -0.5895 -0.0022 0.1095 0.0621 -0.0064 0.0077 -0.1157 0.0071 134. (0.00079) RY*( 3) C 15 s( 0.36%)p35.24( 12.60%)d99.99( 87.05%) -0.0000 0.0014 0.0596 0.0051 -0.0016 0.0182 0.0016 0.0826 0.0130 0.3445 0.1073 0.7614 0.5101 -0.1206 -0.0674 135. (0.00041) RY*( 4) C 15 s( 2.26%)p35.52( 80.27%)d 7.73( 17.47%) 0.0000 -0.0024 0.1494 0.0162 -0.0044 0.0228 0.0034 -0.1554 -0.0001 -0.8820 0.0588 0.4081 -0.0295 -0.0569 0.0240 136. (0.00030) RY*( 5) C 15 s( 95.61%)p 0.02( 2.37%)d 0.02( 2.02%) -0.0000 0.0028 0.9761 0.0578 -0.0147 0.0933 0.0067 0.0641 -0.0060 0.1026 -0.0505 -0.1155 -0.0288 -0.0336 -0.0486 137. (0.00008) RY*( 6) C 15 s( 3.25%)p 0.49( 1.59%)d29.24( 95.15%) 138. (0.00003) RY*( 7) C 15 s( 96.84%)p 0.00( 0.20%)d 0.03( 2.97%) 139. (0.00002) RY*( 8) C 15 s( 0.09%)p65.88( 5.76%)d99.99( 94.15%) 140. (0.00003) RY*( 9) C 15 s( 0.28%)p21.82( 6.21%)d99.99( 93.51%) 141. (0.00002) RY*(10) C 15 s( 0.26%)p 1.53( 0.39%)d99.99( 99.35%) 142. (0.00109) RY*( 1) H 16 s(100.00%) -0.0018 1.0000 143. (0.00091) RY*( 1) H 17 s(100.00%) -0.0014 1.0000 144. (0.00137) RY*( 1) N 18 s( 0.00%)p 1.00( 87.33%)d 0.15( 12.67%) 0.0000 -0.0001 0.0027 -0.0007 -0.0002 -0.0453 0.0065 0.9157 -0.0014 -0.1806 0.3469 -0.0696 0.0166 -0.0347 -0.0075 145. (0.00116) RY*( 2) N 18 s( 0.00%)p 1.00( 85.51%)d 0.17( 14.49%) -0.0000 -0.0001 0.0023 -0.0002 0.0012 0.0611 -0.0031 -0.1755 -0.0165 -0.9057 -0.0708 -0.3699 -0.0267 0.0308 -0.0377 146. (0.00011) RY*( 3) N 18 s( 8.90%)p10.09( 89.81%)d 0.15( 1.30%) -0.0000 -0.0234 0.2939 -0.0454 0.0197 -0.9443 0.0011 -0.0574 0.0012 -0.0520 0.0089 0.0138 -0.0089 0.0853 -0.0730 147. (0.00004) RY*( 4) N 18 s( 65.05%)p 0.06( 4.00%)d 0.48( 30.95%) 148. (0.00003) RY*( 5) N 18 s( 23.78%)p 0.08( 1.83%)d 3.13( 74.38%) 149. (0.00001) RY*( 6) N 18 s( 0.11%)p99.99( 12.71%)d99.99( 87.18%) 150. (0.00000) RY*( 7) N 18 s( 0.13%)p99.99( 14.36%)d99.99( 85.51%) 151. (0.00001) RY*( 8) N 18 s( 4.22%)p 0.17( 0.72%)d22.53( 95.06%) 152. (0.00001) RY*( 9) N 18 s( 76.94%)p 0.01( 0.66%)d 0.29( 22.40%) 153. (0.00001) RY*(10) N 18 s( 20.97%)p 0.15( 3.11%)d 3.62( 75.92%) 154. (0.00087) RY*( 1) H 19 s(100.00%) -0.0029 1.0000 155. (0.00086) RY*( 1) H 20 s(100.00%) -0.0029 1.0000 156. (0.00092) RY*( 1) H 21 s(100.00%) -0.0014 1.0000 157. (0.00091) RY*( 1) H 22 s(100.00%) -0.0009 1.0000 158. (0.00283) RY*( 1)Cl 23 s( 0.05%)p99.99( 55.30%)d99.99( 44.64%) 0.0000 -0.0000 0.0004 0.0232 -0.0008 0.0000 -0.0020 0.2948 0.0000 0.0037 -0.4048 -0.0000 0.0000 0.5498 -0.2586 -0.0103 -0.0033 -0.1007 -0.6077 159. (0.00271) RY*( 2)Cl 23 s( 0.14%)p99.99( 52.00%)d99.99( 47.86%) -0.0000 -0.0000 0.0007 0.0378 -0.0010 0.0000 -0.0032 0.5858 0.0000 0.0002 0.4205 -0.0000 0.0024 -0.0015 -0.1785 -0.3378 -0.2258 0.5307 -0.0008 160. (0.00126) RY*( 3)Cl 23 s( 27.39%)p 2.19( 59.90%)d 0.46( 12.71%) 0.0000 -0.0000 0.0192 0.5199 0.0565 0.0000 -0.0373 -0.3046 0.0000 0.0516 0.4698 -0.0000 0.0600 0.5272 0.1964 0.1696 -0.2396 0.0001 -0.0488 161. (0.00011) RY*( 4)Cl 23 s( 28.75%)p 0.49( 14.13%)d 1.99( 57.12%) 0.0000 0.0000 -0.0033 0.5358 0.0205 -0.0000 0.0085 -0.2570 -0.0000 -0.0005 -0.2256 0.0000 -0.0032 -0.1557 -0.1995 -0.0883 0.5006 0.5135 -0.0962 162. (0.00008) RY*( 5)Cl 23 s( 1.12%)p13.98( 15.69%)d74.12( 83.18%) 163. (0.00005) RY*( 6)Cl 23 s( 0.05%)p51.56( 2.39%)d99.99( 97.56%) 164. (0.00004) RY*( 7)Cl 23 s( 17.66%)p 0.90( 15.95%)d 3.76( 66.39%) 165. (0.00000) RY*( 8)Cl 23 s( 98.68%)p 0.01( 0.53%)d 0.01( 0.79%) 166. (0.00001) RY*( 9)Cl 23 s( 7.10%)p 6.03( 42.76%)d 7.07( 50.14%) 167. (0.00001) RY*(10)Cl 23 s( 18.87%)p 2.23( 42.00%)d 2.07( 39.13%) 168. (0.02625) BD*( 1) C 1 - C 2 ( 48.09%) 0.6934* C 1 s( 27.35%)p 2.65( 72.61%)d 0.00( 0.04%) -0.0001 -0.5230 0.0053 -0.0012 -0.2701 -0.0114 -0.7911 0.0033 0.1647 0.0083 -0.0104 0.0035 0.0072 0.0131 0.0086 ( 51.91%) -0.7205* C 2 s( 26.97%)p 2.71( 72.99%)d 0.00( 0.04%) -0.0004 -0.5192 0.0074 -0.0028 0.2457 -0.0120 0.8084 0.0105 -0.1252 0.0049 -0.0096 0.0014 0.0047 0.0141 0.0100 169. (0.02969) BD*( 1) C 1 - C 6 ( 47.84%) 0.6916* C 1 s( 27.28%)p 2.66( 72.68%)d 0.00( 0.04%) -0.0001 -0.5223 0.0049 -0.0014 -0.2756 -0.0122 0.2822 0.0041 -0.7556 -0.0047 0.0047 -0.0098 0.0109 0.0007 -0.0131 ( 52.16%) -0.7222* C 6 s( 27.04%)p 2.70( 72.92%)d 0.00( 0.04%) -0.0005 -0.5200 0.0063 -0.0030 0.2483 -0.0066 -0.2456 0.0057 0.7792 0.0064 0.0028 -0.0095 0.0090 -0.0000 -0.0155 170. (0.04378) BD*( 1) C 1 - C 10 ( 49.05%) 0.7004* C 1 s( 27.45%)p 2.64( 72.49%)d 0.00( 0.05%) -0.0002 -0.5239 0.0038 -0.0002 0.8441 0.0011 0.0752 0.0032 0.0821 0.0086 -0.0039 -0.0050 -0.0016 -0.0192 0.0109 ( 50.95%) -0.7138* C 10 s( 30.88%)p 2.24( 69.08%)d 0.00( 0.04%) -0.0000 -0.5557 -0.0046 0.0010 -0.8290 0.0198 -0.0420 0.0006 -0.0375 0.0083 -0.0015 -0.0012 0.0004 -0.0155 0.0113 171. (0.05290) BD*( 1) C 1 -Cl 23 ( 55.05%) 0.7420* C 1 s( 17.93%)p 4.57( 81.88%)d 0.01( 0.20%) 0.0000 0.4230 0.0182 -0.0032 0.3708 0.0027 -0.5363 0.0080 -0.6273 0.0002 -0.0182 -0.0215 0.0321 -0.0069 0.0097 ( 44.95%) -0.6704*Cl 23 s( 18.92%)p 4.26( 80.65%)d 0.02( 0.43%) 0.0000 0.0003 0.4323 -0.0474 0.0004 -0.0001 -0.3686 0.0205 0.0001 0.5311 -0.0307 0.0001 0.6212 -0.0353 -0.0272 -0.0324 0.0471 -0.0105 0.0150 172. (0.00649) BD*( 1) C 2 - H 3 ( 37.77%) 0.6146* C 2 s( 24.24%)p 3.12( 75.69%)d 0.00( 0.06%) 0.0000 -0.4924 -0.0027 0.0007 0.2540 -0.0212 -0.2715 -0.0140 0.7862 -0.0010 0.0045 -0.0127 0.0108 -0.0006 -0.0182 ( 62.23%) -0.7888* H 3 s(100.00%) -1.0000 -0.0012 173. (0.00896) BD*( 1) C 2 - H 4 ( 38.19%) 0.6180* C 2 s( 24.31%)p 3.11( 75.62%)d 0.00( 0.07%) 0.0002 -0.4931 -0.0041 0.0007 0.3537 -0.0183 -0.5173 -0.0187 -0.6024 0.0023 0.0109 0.0136 -0.0175 0.0028 -0.0064 ( 61.81%) -0.7862* H 4 s(100.00%) -1.0000 -0.0012 174. (0.00663) BD*( 1) C 2 - H 5 ( 37.64%) 0.6135* C 2 s( 24.39%)p 3.10( 75.55%)d 0.00( 0.06%) 0.0000 -0.4938 0.0031 0.0007 -0.8652 0.0068 -0.0616 -0.0192 -0.0509 0.0071 -0.0017 -0.0032 -0.0006 -0.0213 0.0119 ( 62.36%) -0.7897* H 5 s(100.00%) -1.0000 -0.0010 175. (0.00617) BD*( 1) C 6 - H 7 ( 38.06%) 0.6169* C 6 s( 24.35%)p 3.10( 75.58%)d 0.00( 0.06%) -0.0000 0.4935 -0.0001 -0.0006 -0.2471 0.0111 -0.8198 0.0026 0.1493 0.0165 0.0126 -0.0021 -0.0052 -0.0173 -0.0117 ( 61.94%) -0.7870* H 7 s(100.00%) 1.0000 0.0006 176. (0.00754) BD*( 1) C 6 - H 8 ( 38.03%) 0.6167* C 6 s( 24.08%)p 3.15( 75.86%)d 0.00( 0.06%) 0.0001 -0.4907 -0.0008 0.0009 -0.8671 0.0034 -0.0460 0.0088 -0.0653 -0.0165 -0.0031 -0.0017 -0.0004 -0.0214 0.0126 ( 61.97%) -0.7872* H 8 s(100.00%) -1.0000 -0.0015 177. (0.00822) BD*( 1) C 6 - H 9 ( 38.05%) 0.6168* C 6 s( 24.47%)p 3.08( 75.47%)d 0.00( 0.06%) 0.0002 -0.4946 -0.0019 0.0007 0.3528 -0.0077 -0.5143 0.0104 -0.6044 -0.0155 0.0113 0.0125 -0.0180 0.0044 -0.0043 ( 61.95%) -0.7871* H 9 s(100.00%) -1.0000 -0.0009 178. (0.02079) BD*( 1) C 10 - C 11 ( 49.22%) 0.7016* C 10 s( 34.64%)p 1.89( 65.32%)d 0.00( 0.04%) 0.0003 -0.5886 0.0044 -0.0008 0.4213 0.0015 -0.6709 -0.0105 0.1597 0.0015 0.0141 -0.0037 0.0052 0.0061 0.0099 ( 50.78%) -0.7126* C 11 s( 34.58%)p 1.89( 65.38%)d 0.00( 0.04%) 0.0000 -0.5880 0.0034 -0.0022 -0.4472 -0.0155 0.6573 -0.0013 -0.1470 -0.0006 0.0137 -0.0036 0.0059 0.0068 0.0106 179. (0.37323) BD*( 2) C 10 - C 11 ( 47.90%) 0.6921* C 10 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0001 -0.0080 -0.0051 0.0001 0.0593 0.0015 -0.1890 -0.0000 -0.9800 0.0023 0.0030 0.0139 -0.0086 0.0008 0.0041 ( 52.10%) -0.7218* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0022 -0.0011 -0.0001 0.0618 -0.0000 -0.1794 0.0002 -0.9816 0.0037 -0.0018 -0.0033 0.0177 -0.0034 -0.0068 180. (0.02030) BD*( 1) C 10 - C 15 ( 49.09%) 0.7007* C 10 s( 34.42%)p 1.90( 65.54%)d 0.00( 0.04%) 0.0002 -0.5867 0.0040 -0.0004 0.3620 -0.0001 0.7154 0.0113 -0.1113 -0.0004 -0.0130 0.0021 0.0045 0.0088 0.0105 ( 50.91%) -0.7135* C 15 s( 34.86%)p 1.87( 65.10%)d 0.00( 0.04%) 0.0000 -0.5904 0.0036 -0.0022 -0.3845 -0.0173 -0.7018 0.0020 0.1020 -0.0001 -0.0127 0.0014 0.0045 0.0101 0.0113 181. (0.01157) BD*( 1) C 11 - C 12 ( 49.97%) 0.7069* C 11 s( 34.79%)p 1.87( 65.17%)d 0.00( 0.04%) -0.0000 -0.5897 0.0105 -0.0001 0.8046 0.0142 0.0306 -0.0308 0.0464 0.0067 -0.0037 -0.0015 0.0004 -0.0159 0.0111 ( 50.03%) -0.7073* C 12 s( 35.51%)p 1.82( 64.46%)d 0.00( 0.04%) 0.0002 -0.5958 0.0093 -0.0004 -0.7985 -0.0125 -0.0592 -0.0312 -0.0478 0.0051 0.0007 -0.0028 0.0007 -0.0159 0.0111 182. (0.01175) BD*( 1) C 11 - H 22 ( 37.93%) 0.6159* C 11 s( 30.58%)p 2.27( 69.37%)d 0.00( 0.06%) 0.0003 -0.5528 -0.0107 0.0017 -0.3839 0.0191 -0.7305 0.0036 0.1106 0.0011 -0.0165 0.0022 0.0048 0.0114 0.0121 ( 62.07%) -0.7879* H 22 s(100.00%) -1.0000 -0.0009 183. (0.01741) BD*( 1) C 12 - C 13 ( 50.70%) 0.7120* C 12 s( 34.40%)p 1.91( 65.56%)d 0.00( 0.05%) 0.0000 0.5864 -0.0056 0.0013 -0.3915 -0.0278 -0.7006 0.0017 0.1033 -0.0023 0.0143 -0.0019 -0.0048 -0.0098 -0.0117 ( 49.30%) -0.7022* C 13 s( 37.13%)p 1.69( 62.82%)d 0.00( 0.04%) -0.0002 0.6094 0.0041 0.0010 0.3249 -0.0207 0.7143 0.0062 -0.1097 -0.0027 0.0134 -0.0019 -0.0044 -0.0106 -0.0100 184. (0.39127) BD*( 2) C 12 - C 13 ( 46.78%) 0.6840* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0020 -0.0005 -0.0001 0.0707 -0.0008 -0.1824 0.0020 -0.9804 0.0103 -0.0014 -0.0009 0.0175 -0.0032 -0.0061 ( 53.22%) -0.7295* C 13 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0001 -0.0005 0.0000 0.0687 -0.0007 -0.1820 0.0024 -0.9806 0.0126 -0.0026 -0.0186 -0.0116 0.0035 0.0015 185. (0.01062) BD*( 1) C 12 - H 21 ( 38.20%) 0.6180* C 12 s( 30.05%)p 2.33( 69.90%)d 0.00( 0.05%) 0.0003 -0.5480 -0.0121 0.0013 0.4502 -0.0111 -0.6862 0.0042 0.1590 -0.0014 0.0176 -0.0042 0.0063 0.0069 0.0112 ( 61.80%) -0.7861* H 21 s(100.00%) -1.0000 -0.0014 186. (0.01745) BD*( 1) C 13 - C 14 ( 49.31%) 0.7022* C 13 s( 37.10%)p 1.69( 62.86%)d 0.00( 0.04%) 0.0002 -0.6091 -0.0040 -0.0010 -0.3888 0.0198 0.6736 0.0087 -0.1523 -0.0001 0.0150 -0.0035 0.0059 0.0078 0.0095 ( 50.69%) -0.7120* C 14 s( 34.41%)p 1.90( 65.54%)d 0.00( 0.05%) -0.0000 -0.5866 0.0058 -0.0013 0.4532 0.0276 -0.6526 0.0048 0.1525 0.0010 0.0156 -0.0038 0.0062 0.0067 0.0113 187. (0.02138) BD*( 1) C 13 - N 18 ( 60.14%) 0.7755* C 13 s( 25.63%)p 2.90( 74.27%)d 0.00( 0.10%) -0.0001 0.5061 -0.0133 -0.0032 -0.8587 -0.0173 -0.0493 -0.0009 -0.0509 -0.0011 0.0032 0.0033 -0.0002 0.0272 -0.0168 ( 39.86%) -0.6314* N 18 s( 37.06%)p 1.70( 62.90%)d 0.00( 0.04%) 0.0001 0.6088 0.0044 0.0012 0.7904 0.0052 0.0450 0.0003 0.0463 0.0003 0.0017 0.0024 -0.0017 0.0142 -0.0137 188. (0.01109) BD*( 1) C 14 - C 15 ( 49.92%) 0.7065* C 14 s( 35.47%)p 1.82( 64.49%)d 0.00( 0.04%) 0.0002 -0.5955 0.0087 -0.0004 -0.8001 -0.0151 -0.0325 0.0302 -0.0505 -0.0063 -0.0044 -0.0017 0.0005 -0.0152 0.0110 ( 50.08%) -0.7077* C 15 s( 34.75%)p 1.88( 65.21%)d 0.00( 0.04%) -0.0000 -0.5894 0.0107 -0.0001 0.8033 0.0112 0.0618 0.0329 0.0429 -0.0056 0.0003 -0.0024 0.0006 -0.0164 0.0110 189. (0.33170) BD*( 2) C 14 - C 15 ( 47.43%) 0.6887* C 14 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0008 -0.0008 -0.0001 0.0687 -0.0005 -0.1823 0.0019 -0.9806 0.0099 -0.0020 -0.0148 -0.0107 0.0031 0.0015 ( 52.57%) -0.7251* C 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0024 -0.0024 -0.0005 0.0681 0.0008 -0.1819 0.0013 -0.9807 0.0073 0.0038 0.0180 -0.0064 -0.0002 0.0039 190. (0.01063) BD*( 1) C 14 - H 17 ( 38.15%) 0.6176* C 14 s( 30.06%)p 2.32( 69.88%)d 0.00( 0.05%) -0.0003 0.5482 0.0119 -0.0013 -0.3851 0.0111 -0.7337 0.0053 0.1099 -0.0005 0.0163 -0.0023 -0.0048 -0.0103 -0.0119 ( 61.85%) -0.7865* H 17 s(100.00%) 1.0000 0.0014 191. (0.01107) BD*( 1) C 15 - H 16 ( 37.79%) 0.6147* C 15 s( 30.34%)p 2.29( 69.60%)d 0.00( 0.06%) -0.0004 0.5507 0.0111 -0.0016 0.4482 -0.0140 -0.6852 0.0033 0.1595 -0.0042 -0.0177 0.0046 -0.0069 -0.0076 -0.0113 ( 62.21%) -0.7887* H 16 s(100.00%) 1.0000 0.0018 192. (0.00433) BD*( 1) N 18 - H 19 ( 28.88%) 0.5374* N 18 s( 31.41%)p 2.18( 68.54%)d 0.00( 0.05%) 0.0001 -0.5605 0.0022 0.0004 0.3969 0.0230 0.7184 0.0020 -0.1059 0.0013 -0.0142 0.0017 0.0053 0.0096 0.0134 ( 71.12%) -0.8433* H 19 s(100.00%) -1.0000 -0.0029 193. (0.00431) BD*( 1) N 18 - H 20 ( 28.89%) 0.5375* N 18 s( 31.42%)p 2.18( 68.53%)d 0.00( 0.05%) 0.0001 -0.5605 0.0022 0.0004 0.4606 0.0231 -0.6695 0.0006 0.1565 0.0015 0.0154 -0.0040 0.0067 0.0066 0.0128 ( 71.11%) -0.8433* H 20 s(100.00%) -1.0000 -0.0029 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 98.9 72.9 101.7 70.3 3.8 82.0 254.1 1.4 2. BD ( 1) C 1 - C 6 24.8 315.3 28.1 315.2 3.3 156.6 135.2 1.4 3. BD ( 1) C 1 - C 10 93.4 183.3 96.1 185.3 3.4 87.9 2.9 1.3 5. BD ( 1) C 2 - H 3 155.2 135.3 154.9 129.2 2.6 -- -- -- 6. BD ( 1) C 2 - H 4 46.1 124.6 46.5 122.0 1.9 -- -- -- 7. BD ( 1) C 2 - H 5 86.6 3.3 87.1 5.4 2.2 -- -- -- 8. BD ( 1) C 6 - H 7 81.1 252.9 79.0 253.9 2.3 -- -- -- 9. BD ( 1) C 6 - H 8 86.6 3.3 84.6 2.5 2.2 -- -- -- 10. BD ( 1) C 6 - H 9 46.1 124.6 44.6 124.4 1.5 -- -- -- 11. BD ( 1) C 10 - C 11 100.9 123.2 101.4 121.8 1.4 79.6 305.2 2.0 12. BD ( 2) C 10 - C 11 100.9 123.2 11.5 107.8 89.9 11.0 109.0 89.7 13. BD ( 1) C 10 - C 15 82.5 242.4 82.2 243.5 1.1 97.2 60.1 2.3 14. BD ( 1) C 11 - C 12 93.4 183.3 93.7 180.0 3.3 87.0 6.4 3.1 16. BD ( 1) C 12 - C 13 82.5 242.4 82.9 239.0 3.4 98.2 67.1 4.7 17. BD ( 2) C 12 - C 13 82.5 242.4 168.7 291.2 90.1 11.2 110.7 90.0 19. BD ( 1) C 13 - C 14 79.1 303.2 78.9 298.4 4.7 100.8 126.6 3.3 21. BD ( 1) C 14 - C 15 86.6 3.3 86.0 0.2 3.2 92.6 186.6 3.4 22. BD ( 2) C 14 - C 15 86.6 3.3 168.8 290.7 90.0 168.8 290.9 90.1 25. BD ( 1) N 18 - H 19 82.5 242.4 82.9 239.8 2.6 -- -- -- 26. BD ( 1) N 18 - H 20 100.9 123.2 100.8 125.9 2.6 -- -- -- 42. LP ( 1) N 18 -- -- 11.2 110.5 -- -- -- -- 44. LP ( 2)Cl 23 -- -- 44.8 308.4 -- -- -- -- 45. LP ( 3)Cl 23 -- -- 92.4 36.2 -- -- -- -- 179. BD*( 2) C 10 - C 11 100.9 123.2 11.5 107.8 89.9 11.0 109.0 89.7 184. BD*( 2) C 12 - C 13 82.5 242.4 168.7 291.2 90.1 11.2 110.7 90.0 189. BD*( 2) C 14 - C 15 86.6 3.3 168.8 290.7 90.0 168.8 290.9 90.1 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 / 69. RY*( 1) C 6 0.62 1.37 0.026 1. BD ( 1) C 1 - C 2 / 70. RY*( 2) C 6 0.53 1.47 0.025 1. BD ( 1) C 1 - C 2 / 83. RY*( 2) C 10 1.05 1.74 0.038 1. BD ( 1) C 1 - C 2 /159. RY*( 2)Cl 23 0.61 1.31 0.025 1. BD ( 1) C 1 - C 2 /169. BD*( 1) C 1 - C 6 0.93 0.96 0.027 1. BD ( 1) C 1 - C 2 /170. BD*( 1) C 1 - C 10 1.31 0.99 0.032 1. BD ( 1) C 1 - C 2 /172. BD*( 1) C 2 - H 3 0.54 1.06 0.022 1. BD ( 1) C 1 - C 2 /174. BD*( 1) C 2 - H 5 0.66 1.07 0.024 1. BD ( 1) C 1 - C 2 /175. BD*( 1) C 6 - H 7 1.54 1.07 0.036 1. BD ( 1) C 1 - C 2 /180. BD*( 1) C 10 - C 15 2.83 1.16 0.051 2. BD ( 1) C 1 - C 6 / 56. RY*( 1) C 2 1.05 1.43 0.035 2. BD ( 1) C 1 - C 6 / 84. RY*( 3) C 10 1.12 1.38 0.035 2. BD ( 1) C 1 - C 6 /158. RY*( 1)Cl 23 0.83 1.30 0.029 2. BD ( 1) C 1 - C 6 /168. BD*( 1) C 1 - C 2 0.97 0.96 0.027 2. BD ( 1) C 1 - C 6 /170. BD*( 1) C 1 - C 10 1.37 0.99 0.033 2. BD ( 1) C 1 - C 6 /172. BD*( 1) C 2 - H 3 1.66 1.06 0.038 2. BD ( 1) C 1 - C 6 /175. BD*( 1) C 6 - H 7 0.57 1.07 0.022 2. BD ( 1) C 1 - C 6 /176. BD*( 1) C 6 - H 8 0.57 1.07 0.022 2. BD ( 1) C 1 - C 6 /178. BD*( 1) C 10 - C 11 1.38 1.16 0.036 2. BD ( 1) C 1 - C 6 /179. BD*( 2) C 10 - C 11 1.55 0.64 0.031 3. BD ( 1) C 1 - C 10 / 57. RY*( 2) C 2 0.75 1.53 0.030 3. BD ( 1) C 1 - C 10 / 70. RY*( 2) C 6 0.69 1.48 0.029 3. BD ( 1) C 1 - C 10 / 92. RY*( 1) C 11 1.12 1.85 0.041 3. BD ( 1) C 1 - C 10 /132. RY*( 1) C 15 1.33 1.87 0.045 3. BD ( 1) C 1 - C 10 /159. RY*( 2)Cl 23 0.56 1.31 0.024 3. BD ( 1) C 1 - C 10 /168. BD*( 1) C 1 - C 2 0.84 0.97 0.025 3. BD ( 1) C 1 - C 10 /169. BD*( 1) C 1 - C 6 0.98 0.97 0.027 3. BD ( 1) C 1 - C 10 /174. BD*( 1) C 2 - H 5 1.34 1.08 0.034 3. BD ( 1) C 1 - C 10 /176. BD*( 1) C 6 - H 8 1.53 1.07 0.036 3. BD ( 1) C 1 - C 10 /178. BD*( 1) C 10 - C 11 1.79 1.16 0.041 3. BD ( 1) C 1 - C 10 /180. BD*( 1) C 10 - C 15 1.80 1.17 0.041 3. BD ( 1) C 1 - C 10 /181. BD*( 1) C 11 - C 12 1.70 1.17 0.040 3. BD ( 1) C 1 - C 10 /188. BD*( 1) C 14 - C 15 1.79 1.16 0.041 4. BD ( 1) C 1 -Cl 23 / 69. RY*( 1) C 6 0.86 1.46 0.032 4. BD ( 1) C 1 -Cl 23 / 84. RY*( 3) C 10 0.72 1.47 0.029 4. BD ( 1) C 1 -Cl 23 /173. BD*( 1) C 2 - H 4 1.69 1.14 0.039 4. BD ( 1) C 1 -Cl 23 /177. BD*( 1) C 6 - H 9 1.66 1.15 0.039 4. BD ( 1) C 1 -Cl 23 /178. BD*( 1) C 10 - C 11 0.95 1.25 0.031 4. BD ( 1) C 1 -Cl 23 /179. BD*( 2) C 10 - C 11 1.41 0.73 0.032 5. BD ( 1) C 2 - H 3 /169. BD*( 1) C 1 - C 6 2.86 0.86 0.044 6. BD ( 1) C 2 - H 4 /171. BD*( 1) C 1 -Cl 23 4.73 0.66 0.050 7. BD ( 1) C 2 - H 5 / 46. RY*( 1) C 1 0.62 1.40 0.026 7. BD ( 1) C 2 - H 5 /170. BD*( 1) C 1 - C 10 2.86 0.89 0.045 8. BD ( 1) C 6 - H 7 / 47. RY*( 2) C 1 0.72 1.34 0.028 8. BD ( 1) C 6 - H 7 /168. BD*( 1) C 1 - C 2 2.88 0.86 0.045 9. BD ( 1) C 6 - H 8 / 48. RY*( 3) C 1 0.53 1.38 0.024 9. BD ( 1) C 6 - H 8 /170. BD*( 1) C 1 - C 10 2.83 0.89 0.045 10. BD ( 1) C 6 - H 9 / 46. RY*( 1) C 1 0.62 1.40 0.026 10. BD ( 1) C 6 - H 9 /171. BD*( 1) C 1 -Cl 23 4.73 0.65 0.050 11. BD ( 1) C 10 - C 11 / 46. RY*( 1) C 1 0.71 1.56 0.030 11. BD ( 1) C 10 - C 11 /102. RY*( 1) C 12 0.84 1.94 0.036 11. BD ( 1) C 10 - C 11 /103. RY*( 2) C 12 1.24 1.41 0.038 11. BD ( 1) C 10 - C 11 /169. BD*( 1) C 1 - C 6 0.55 1.02 0.021 11. BD ( 1) C 10 - C 11 /170. BD*( 1) C 1 - C 10 1.95 1.06 0.041 11. BD ( 1) C 10 - C 11 /171. BD*( 1) C 1 -Cl 23 0.88 0.82 0.024 11. BD ( 1) C 10 - C 11 /180. BD*( 1) C 10 - C 15 3.21 1.22 0.056 11. BD ( 1) C 10 - C 11 /181. BD*( 1) C 11 - C 12 2.32 1.22 0.048 11. BD ( 1) C 10 - C 11 /182. BD*( 1) C 11 - H 22 1.15 1.14 0.032 11. BD ( 1) C 10 - C 11 /185. BD*( 1) C 12 - H 21 1.96 1.13 0.042 11. BD ( 1) C 10 - C 11 /191. BD*( 1) C 15 - H 16 1.84 1.14 0.041 12. BD ( 2) C 10 - C 11 /104. RY*( 3) C 12 0.70 1.98 0.036 12. BD ( 2) C 10 - C 11 /134. RY*( 3) C 15 0.73 2.00 0.037 12. BD ( 2) C 10 - C 11 /169. BD*( 1) C 1 - C 6 2.38 0.59 0.036 12. BD ( 2) C 10 - C 11 /171. BD*( 1) C 1 -Cl 23 4.75 0.39 0.041 12. BD ( 2) C 10 - C 11 /184. BD*( 2) C 12 - C 13 16.73 0.27 0.060 12. BD ( 2) C 10 - C 11 /189. BD*( 2) C 14 - C 15 20.89 0.27 0.067 13. BD ( 1) C 10 - C 15 / 46. RY*( 1) C 1 1.06 1.56 0.037 13. BD ( 1) C 10 - C 15 / 93. RY*( 2) C 11 0.71 1.58 0.030 13. BD ( 1) C 10 - C 15 /122. RY*( 1) C 14 0.84 1.94 0.036 13. BD ( 1) C 10 - C 15 /123. RY*( 2) C 14 1.29 1.41 0.038 13. BD ( 1) C 10 - C 15 /168. BD*( 1) C 1 - C 2 0.94 1.02 0.028 13. BD ( 1) C 10 - C 15 /170. BD*( 1) C 1 - C 10 1.80 1.06 0.039 13. BD ( 1) C 10 - C 15 /178. BD*( 1) C 10 - C 11 3.23 1.22 0.056 13. BD ( 1) C 10 - C 15 /182. BD*( 1) C 11 - H 22 1.94 1.14 0.042 13. BD ( 1) C 10 - C 15 /188. BD*( 1) C 14 - C 15 2.13 1.22 0.046 13. BD ( 1) C 10 - C 15 /190. BD*( 1) C 14 - H 17 2.00 1.13 0.043 13. BD ( 1) C 10 - C 15 /191. BD*( 1) C 15 - H 16 0.99 1.14 0.030 14. BD ( 1) C 11 - C 12 / 83. RY*( 2) C 10 2.08 1.80 0.055 14. BD ( 1) C 11 - C 12 /112. RY*( 1) C 13 1.93 1.72 0.052 14. BD ( 1) C 11 - C 12 /113. RY*( 2) C 13 0.61 1.92 0.031 14. BD ( 1) C 11 - C 12 /170. BD*( 1) C 1 - C 10 3.43 1.05 0.054 14. BD ( 1) C 11 - C 12 /178. BD*( 1) C 10 - C 11 2.68 1.22 0.051 14. BD ( 1) C 11 - C 12 /182. BD*( 1) C 11 - H 22 1.04 1.13 0.031 14. BD ( 1) C 11 - C 12 /183. BD*( 1) C 12 - C 13 2.30 1.21 0.047 14. BD ( 1) C 11 - C 12 /185. BD*( 1) C 12 - H 21 1.06 1.13 0.031 14. BD ( 1) C 11 - C 12 /187. BD*( 1) C 13 - N 18 3.99 0.98 0.056 15. BD ( 1) C 11 - H 22 / 82. RY*( 1) C 10 1.41 1.75 0.044 15. BD ( 1) C 11 - H 22 /102. RY*( 1) C 12 1.14 1.79 0.040 15. BD ( 1) C 11 - H 22 /174. BD*( 1) C 2 - H 5 0.60 0.98 0.022 15. BD ( 1) C 11 - H 22 /178. BD*( 1) C 10 - C 11 1.08 1.07 0.030 15. BD ( 1) C 11 - H 22 /180. BD*( 1) C 10 - C 15 3.73 1.07 0.056 15. BD ( 1) C 11 - H 22 /181. BD*( 1) C 11 - C 12 0.67 1.07 0.024 15. BD ( 1) C 11 - H 22 /183. BD*( 1) C 12 - C 13 3.22 1.06 0.052 16. BD ( 1) C 12 - C 13 / 92. RY*( 1) C 11 0.99 1.92 0.039 16. BD ( 1) C 12 - C 13 / 93. RY*( 2) C 11 1.01 1.59 0.036 16. BD ( 1) C 12 - C 13 /123. RY*( 2) C 14 0.79 1.43 0.030 16. BD ( 1) C 12 - C 13 /144. RY*( 1) N 18 0.59 2.15 0.032 16. BD ( 1) C 12 - C 13 /181. BD*( 1) C 11 - C 12 2.00 1.24 0.044 16. BD ( 1) C 12 - C 13 /182. BD*( 1) C 11 - H 22 1.93 1.15 0.042 16. BD ( 1) C 12 - C 13 /185. BD*( 1) C 12 - H 21 1.04 1.15 0.031 16. BD ( 1) C 12 - C 13 /186. BD*( 1) C 13 - C 14 2.71 1.22 0.051 16. BD ( 1) C 12 - C 13 /190. BD*( 1) C 14 - H 17 1.89 1.15 0.042 16. BD ( 1) C 12 - C 13 /192. BD*( 1) N 18 - H 19 1.06 1.06 0.030 17. BD ( 2) C 12 - C 13 / 95. RY*( 4) C 11 1.44 1.03 0.038 17. BD ( 2) C 12 - C 13 /125. RY*( 4) C 14 1.45 1.08 0.039 17. BD ( 2) C 12 - C 13 /145. RY*( 2) N 18 0.82 1.10 0.030 17. BD ( 2) C 12 - C 13 /179. BD*( 2) C 10 - C 11 21.28 0.27 0.069 17. BD ( 2) C 12 - C 13 /189. BD*( 2) C 14 - C 15 16.82 0.27 0.061 18. BD ( 1) C 12 - H 21 / 92. RY*( 1) C 11 1.01 1.76 0.038 18. BD ( 1) C 12 - H 21 /113. RY*( 2) C 13 1.46 1.77 0.046 18. BD ( 1) C 12 - H 21 /178. BD*( 1) C 10 - C 11 3.27 1.07 0.053 18. BD ( 1) C 12 - H 21 /181. BD*( 1) C 11 - C 12 0.71 1.07 0.025 18. BD ( 1) C 12 - H 21 /183. BD*( 1) C 12 - C 13 0.68 1.06 0.024 18. BD ( 1) C 12 - H 21 /186. BD*( 1) C 13 - C 14 3.71 1.06 0.056 19. BD ( 1) C 13 - C 14 /103. RY*( 2) C 12 0.78 1.43 0.030 19. BD ( 1) C 13 - C 14 /132. RY*( 1) C 15 0.63 1.94 0.031 19. BD ( 1) C 13 - C 14 /133. RY*( 2) C 15 1.49 1.46 0.042 19. BD ( 1) C 13 - C 14 /144. RY*( 1) N 18 0.59 2.15 0.032 19. BD ( 1) C 13 - C 14 /183. BD*( 1) C 12 - C 13 2.71 1.23 0.051 19. BD ( 1) C 13 - C 14 /185. BD*( 1) C 12 - H 21 1.89 1.15 0.042 19. BD ( 1) C 13 - C 14 /188. BD*( 1) C 14 - C 15 1.98 1.23 0.044 19. BD ( 1) C 13 - C 14 /190. BD*( 1) C 14 - H 17 1.03 1.15 0.031 19. BD ( 1) C 13 - C 14 /191. BD*( 1) C 15 - H 16 1.89 1.16 0.042 19. BD ( 1) C 13 - C 14 /193. BD*( 1) N 18 - H 20 1.06 1.06 0.030 20. BD ( 1) C 13 - N 18 /181. BD*( 1) C 11 - C 12 1.55 1.25 0.039 20. BD ( 1) C 13 - N 18 /188. BD*( 1) C 14 - C 15 1.55 1.25 0.039 21. BD ( 1) C 14 - C 15 / 82. RY*( 1) C 10 1.87 1.90 0.053 21. BD ( 1) C 14 - C 15 /112. RY*( 1) C 13 1.93 1.72 0.052 21. BD ( 1) C 14 - C 15 /113. RY*( 2) C 13 0.61 1.92 0.031 21. BD ( 1) C 14 - C 15 /170. BD*( 1) C 1 - C 10 3.26 1.05 0.053 21. BD ( 1) C 14 - C 15 /180. BD*( 1) C 10 - C 15 2.53 1.22 0.050 21. BD ( 1) C 14 - C 15 /186. BD*( 1) C 13 - C 14 2.27 1.21 0.047 21. BD ( 1) C 14 - C 15 /187. BD*( 1) C 13 - N 18 4.00 0.98 0.056 21. BD ( 1) C 14 - C 15 /190. BD*( 1) C 14 - H 17 1.04 1.13 0.031 21. BD ( 1) C 14 - C 15 /191. BD*( 1) C 15 - H 16 0.96 1.14 0.030 22. BD ( 2) C 14 - C 15 /117. RY*( 6) C 13 0.52 0.92 0.021 22. BD ( 2) C 14 - C 15 /179. BD*( 2) C 10 - C 11 17.24 0.27 0.062 22. BD ( 2) C 14 - C 15 /184. BD*( 2) C 12 - C 13 21.22 0.27 0.069 23. BD ( 1) C 14 - H 17 /113. RY*( 2) C 13 1.46 1.77 0.046 23. BD ( 1) C 14 - H 17 /132. RY*( 1) C 15 0.99 1.78 0.037 23. BD ( 1) C 14 - H 17 /180. BD*( 1) C 10 - C 15 3.19 1.07 0.052 23. BD ( 1) C 14 - H 17 /183. BD*( 1) C 12 - C 13 3.72 1.06 0.056 23. BD ( 1) C 14 - H 17 /186. BD*( 1) C 13 - C 14 0.67 1.06 0.024 23. BD ( 1) C 14 - H 17 /188. BD*( 1) C 14 - C 15 0.69 1.07 0.024 24. BD ( 1) C 15 - H 16 / 82. RY*( 1) C 10 1.16 1.75 0.040 24. BD ( 1) C 15 - H 16 /122. RY*( 1) C 14 1.05 1.79 0.039 24. BD ( 1) C 15 - H 16 /178. BD*( 1) C 10 - C 11 3.94 1.07 0.058 24. BD ( 1) C 15 - H 16 /180. BD*( 1) C 10 - C 15 0.94 1.07 0.028 24. BD ( 1) C 15 - H 16 /186. BD*( 1) C 13 - C 14 3.27 1.06 0.053 24. BD ( 1) C 15 - H 16 /188. BD*( 1) C 14 - C 15 0.65 1.07 0.024 25. BD ( 1) N 18 - H 19 /112. RY*( 1) C 13 1.73 1.68 0.048 25. BD ( 1) N 18 - H 19 /183. BD*( 1) C 12 - C 13 2.36 1.17 0.047 26. BD ( 1) N 18 - H 20 /112. RY*( 1) C 13 1.72 1.68 0.048 26. BD ( 1) N 18 - H 20 /186. BD*( 1) C 13 - C 14 2.36 1.17 0.047 27. CR ( 1) C 1 / 58. RY*( 3) C 2 0.85 11.26 0.087 27. CR ( 1) C 1 / 71. RY*( 3) C 6 0.76 11.21 0.083 27. CR ( 1) C 1 / 82. RY*( 1) C 10 0.89 11.35 0.090 27. CR ( 1) C 1 /171. BD*( 1) C 1 -Cl 23 1.65 10.27 0.118 27. CR ( 1) C 1 /178. BD*( 1) C 10 - C 11 0.52 10.67 0.067 27. CR ( 1) C 1 /180. BD*( 1) C 10 - C 15 0.53 10.67 0.067 28. CR ( 1) C 2 / 46. RY*( 1) C 1 1.66 10.94 0.120 29. CR ( 1) C 6 / 46. RY*( 1) C 1 0.61 10.94 0.073 29. CR ( 1) C 6 / 47. RY*( 2) C 1 1.23 10.88 0.103 30. CR ( 1) C 10 / 47. RY*( 2) C 1 1.31 10.88 0.107 30. CR ( 1) C 10 / 48. RY*( 3) C 1 0.61 10.92 0.073 30. CR ( 1) C 10 / 93. RY*( 2) C 11 1.19 10.96 0.102 30. CR ( 1) C 10 /133. RY*( 2) C 15 1.46 10.82 0.112 30. CR ( 1) C 10 /181. BD*( 1) C 11 - C 12 0.61 10.60 0.072 30. CR ( 1) C 10 /182. BD*( 1) C 11 - H 22 0.64 10.51 0.073 30. CR ( 1) C 10 /188. BD*( 1) C 14 - C 15 0.58 10.59 0.070 30. CR ( 1) C 10 /191. BD*( 1) C 15 - H 16 0.60 10.52 0.071 31. CR ( 1) C 11 / 82. RY*( 1) C 10 1.49 11.28 0.116 31. CR ( 1) C 11 / 83. RY*( 2) C 10 0.74 11.19 0.081 31. CR ( 1) C 11 /103. RY*( 2) C 12 1.44 10.79 0.111 31. CR ( 1) C 11 /157. RY*( 1) H 22 0.52 10.71 0.067 31. CR ( 1) C 11 /170. BD*( 1) C 1 - C 10 0.91 10.44 0.088 31. CR ( 1) C 11 /180. BD*( 1) C 10 - C 15 0.89 10.60 0.087 31. CR ( 1) C 11 /183. BD*( 1) C 12 - C 13 0.70 10.59 0.077 31. CR ( 1) C 11 /185. BD*( 1) C 12 - H 21 0.60 10.52 0.071 32. CR ( 1) C 12 / 93. RY*( 2) C 11 1.38 10.96 0.110 32. CR ( 1) C 12 / 96. RY*( 5) C 11 0.54 11.13 0.069 32. CR ( 1) C 12 /112. RY*( 1) C 13 2.03 11.10 0.134 32. CR ( 1) C 12 /113. RY*( 2) C 13 0.59 11.31 0.073 32. CR ( 1) C 12 /178. BD*( 1) C 10 - C 11 0.73 10.60 0.079 32. CR ( 1) C 12 /182. BD*( 1) C 11 - H 22 0.63 10.52 0.073 32. CR ( 1) C 12 /186. BD*( 1) C 13 - C 14 0.84 10.59 0.085 32. CR ( 1) C 12 /187. BD*( 1) C 13 - N 18 0.78 10.37 0.081 33. CR ( 1) C 13 /103. RY*( 2) C 12 1.22 10.85 0.103 33. CR ( 1) C 13 /123. RY*( 2) C 14 1.25 10.85 0.104 33. CR ( 1) C 13 /181. BD*( 1) C 11 - C 12 0.58 10.67 0.070 33. CR ( 1) C 13 /183. BD*( 1) C 12 - C 13 0.55 10.65 0.069 33. CR ( 1) C 13 /185. BD*( 1) C 12 - H 21 0.61 10.58 0.072 33. CR ( 1) C 13 /186. BD*( 1) C 13 - C 14 0.55 10.65 0.068 33. CR ( 1) C 13 /187. BD*( 1) C 13 - N 18 0.86 10.43 0.085 33. CR ( 1) C 13 /188. BD*( 1) C 14 - C 15 0.57 10.66 0.070 33. CR ( 1) C 13 /190. BD*( 1) C 14 - H 17 0.61 10.58 0.072 34. CR ( 1) C 14 /112. RY*( 1) C 13 2.04 11.10 0.134 34. CR ( 1) C 14 /113. RY*( 2) C 13 0.59 11.31 0.073 34. CR ( 1) C 14 /133. RY*( 2) C 15 1.15 10.83 0.100 34. CR ( 1) C 14 /136. RY*( 5) C 15 0.57 11.17 0.071 34. CR ( 1) C 14 /180. BD*( 1) C 10 - C 15 0.70 10.60 0.077 34. CR ( 1) C 14 /183. BD*( 1) C 12 - C 13 0.84 10.60 0.085 34. CR ( 1) C 14 /187. BD*( 1) C 13 - N 18 0.78 10.37 0.081 34. CR ( 1) C 14 /191. BD*( 1) C 15 - H 16 0.61 10.53 0.072 35. CR ( 1) C 15 / 83. RY*( 2) C 10 2.19 11.19 0.140 35. CR ( 1) C 15 /123. RY*( 2) C 14 1.43 10.79 0.111 35. CR ( 1) C 15 /170. BD*( 1) C 1 - C 10 0.85 10.44 0.085 35. CR ( 1) C 15 /178. BD*( 1) C 10 - C 11 0.90 10.60 0.088 35. CR ( 1) C 15 /186. BD*( 1) C 13 - C 14 0.70 10.59 0.077 35. CR ( 1) C 15 /190. BD*( 1) C 14 - H 17 0.60 10.52 0.071 36. CR ( 1) N 18 /113. RY*( 2) C 13 1.37 15.48 0.130 36. CR ( 1) N 18 /116. RY*( 5) C 13 0.67 15.17 0.090 38. CR ( 2)Cl 23 / 46. RY*( 1) C 1 0.52 11.44 0.069 38. CR ( 2)Cl 23 / 48. RY*( 3) C 1 1.95 11.43 0.134 42. LP ( 1) N 18 /114. RY*( 3) C 13 1.17 2.10 0.046 42. LP ( 1) N 18 /184. BD*( 2) C 12 - C 13 24.04 0.26 0.076 43. LP ( 1)Cl 23 / 46. RY*( 1) C 1 1.05 1.81 0.039 43. LP ( 1)Cl 23 / 47. RY*( 2) C 1 0.55 1.75 0.028 43. LP ( 1)Cl 23 / 48. RY*( 3) C 1 3.66 1.79 0.072 44. LP ( 2)Cl 23 / 46. RY*( 1) C 1 0.73 1.19 0.027 44. LP ( 2)Cl 23 / 47. RY*( 2) C 1 0.56 1.14 0.023 44. LP ( 2)Cl 23 /168. BD*( 1) C 1 - C 2 1.38 0.66 0.027 44. LP ( 2)Cl 23 /169. BD*( 1) C 1 - C 6 4.59 0.65 0.049 44. LP ( 2)Cl 23 /170. BD*( 1) C 1 - C 10 1.04 0.69 0.024 44. LP ( 2)Cl 23 /177. BD*( 1) C 6 - H 9 1.13 0.76 0.026 45. LP ( 3)Cl 23 / 47. RY*( 2) C 1 0.58 1.14 0.023 45. LP ( 3)Cl 23 /168. BD*( 1) C 1 - C 2 3.22 0.66 0.041 45. LP ( 3)Cl 23 /170. BD*( 1) C 1 - C 10 3.88 0.69 0.046 45. LP ( 3)Cl 23 /173. BD*( 1) C 2 - H 4 0.82 0.75 0.022 45. LP ( 3)Cl 23 /179. BD*( 2) C 10 - C 11 0.79 0.34 0.016 179. BD*( 2) C 10 - C 11 / 84. RY*( 3) C 10 0.67 0.73 0.046 179. BD*( 2) C 10 - C 11 / 94. RY*( 3) C 11 0.58 1.83 0.067 179. BD*( 2) C 10 - C 11 / 95. RY*( 4) C 11 1.41 0.76 0.068 179. BD*( 2) C 10 - C 11 /169. BD*( 1) C 1 - C 6 1.01 0.32 0.036 179. BD*( 2) C 10 - C 11 /171. BD*( 1) C 1 -Cl 23 3.78 0.12 0.041 184. BD*( 2) C 12 - C 13 /105. RY*( 4) C 12 2.52 0.84 0.093 184. BD*( 2) C 12 - C 13 /117. RY*( 6) C 13 0.95 0.65 0.050 184. BD*( 2) C 12 - C 13 /125. RY*( 4) C 14 0.67 0.81 0.047 189. BD*( 2) C 14 - C 15 /124. RY*( 3) C 14 0.66 1.75 0.074 189. BD*( 2) C 14 - C 15 /125. RY*( 4) C 14 0.81 0.81 0.056 189. BD*( 2) C 14 - C 15 /135. RY*( 4) C 15 2.04 0.83 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H12NCl) 1. BD ( 1) C 1 - C 2 1.98317 -0.60546 180(v),175(v),170(g),83(v) 169(g),174(g),69(v),159(v) 172(g),70(v) 2. BD ( 1) C 1 - C 6 1.97865 -0.60401 179(v),172(v),178(v),170(g) 84(v),56(v),168(g),158(v) 175(g),176(g) 3. BD ( 1) C 1 - C 10 1.97293 -0.61208 180(g),188(v),178(g),181(v) 176(v),174(v),132(v),92(v) 169(g),168(g),57(v),70(v) 159(v) 4. BD ( 1) C 1 -Cl 23 1.98049 -0.69623 179(v),173(v),177(v),178(v) 69(v),84(v) 5. BD ( 1) C 2 - H 3 1.98875 -0.50018 169(v) 6. BD ( 1) C 2 - H 4 1.98208 -0.50463 171(v) 7. BD ( 1) C 2 - H 5 1.98945 -0.49886 170(v),46(v) 8. BD ( 1) C 6 - H 7 1.98862 -0.49854 168(v),47(v) 9. BD ( 1) C 6 - H 8 1.98881 -0.49698 170(v),48(v) 10. BD ( 1) C 6 - H 9 1.98216 -0.49992 171(v),46(v) 11. BD ( 1) C 10 - C 11 1.97603 -0.66715 180(g),181(g),185(v),170(g) 191(v),103(v),182(g),171(v) 102(v),46(v),169(v) 12. BD ( 2) C 10 - C 11 1.67637 -0.23288 189(v),184(v),171(v),169(v) 134(v),104(v) 13. BD ( 1) C 10 - C 15 1.97786 -0.66691 178(g),188(g),190(v),182(v) 170(g),123(v),46(v),191(g) 168(v),122(v),93(v) 14. BD ( 1) C 11 - C 12 1.97689 -0.66486 187(v),170(v),178(g),183(g) 83(v),112(v),185(g),182(g) 113(v) 15. BD ( 1) C 11 - H 22 1.98144 -0.51879 180(v),183(v),82(v),102(v) 178(g),181(g),174(r) 16. BD ( 1) C 12 - C 13 1.97994 -0.68078 186(g),181(g),182(v),190(v) 192(v),185(g),93(v),92(v) 123(v),144(v) 17. BD ( 2) C 12 - C 13 1.64370 -0.23672 179(v),189(v),125(v),95(v) 145(v) 18. BD ( 1) C 12 - H 21 1.98219 -0.51641 186(v),178(v),113(v),92(v) 181(g),183(g) 19. BD ( 1) C 13 - C 14 1.98002 -0.68158 183(g),188(g),185(v),191(v) 133(v),193(v),190(g),103(v) 132(v),144(v) 20. BD ( 1) C 13 - N 18 1.99297 -0.69653 188(v),181(v) 21. BD ( 1) C 14 - C 15 1.97733 -0.66451 187(v),170(v),180(g),186(g) 112(v),82(v),190(g),191(g) 113(v) 22. BD ( 2) C 14 - C 15 1.70534 -0.23496 184(v),179(v),117(v) 23. BD ( 1) C 14 - H 17 1.98231 -0.51655 183(v),180(v),113(v),132(v) 188(g),186(g) 24. BD ( 1) C 15 - H 16 1.98228 -0.51566 178(v),186(v),82(v),122(v) 180(g),188(g) 25. BD ( 1) N 18 - H 19 1.99415 -0.62226 183(v),112(v) 26. BD ( 1) N 18 - H 20 1.99413 -0.62231 186(v),112(v) 27. CR ( 1) C 1 1.99889 -10.12011 171(g),82(v),58(v),71(v) 180(v),178(v) 28. CR ( 1) C 2 1.99934 -10.04388 46(v) 29. CR ( 1) C 6 1.99932 -10.04401 47(v),46(v) 30. CR ( 1) C 10 1.99899 -10.04399 133(v),47(v),93(v),182(v) 181(v),48(v),191(v),188(v) 31. CR ( 1) C 11 1.99907 -10.04923 82(v),103(v),170(v),180(v) 83(v),183(v),185(v),157(v) 32. CR ( 1) C 12 1.99904 -10.04931 112(v),93(v),186(v),187(v) 178(v),182(v),113(v),96(v) 33. CR ( 1) C 13 1.99889 -10.11026 123(v),103(v),187(g),185(v) 190(v),181(v),188(v),183(g) 186(g) 34. CR ( 1) C 14 1.99904 -10.05052 112(v),133(v),183(v),187(v) 180(v),191(v),113(v),136(v) 35. CR ( 1) C 15 1.99907 -10.05013 83(v),123(v),178(v),170(v) 186(v),190(v) 36. CR ( 1) N 18 1.99962 -14.22164 113(v),116(v) 37. CR ( 1)Cl 23 2.00000 -100.06904 38. CR ( 2)Cl 23 1.99977 -10.54711 48(v),46(v) 39. CR ( 3)Cl 23 1.99997 -7.18881 40. CR ( 4)Cl 23 1.99995 -7.19017 41. CR ( 5)Cl 23 1.99995 -7.19107 42. LP ( 1) N 18 1.85997 -0.22994 184(v),114(v) 43. LP ( 1)Cl 23 1.99247 -0.91288 48(v),46(v),47(v) 44. LP ( 2)Cl 23 1.96752 -0.29840 169(v),168(v),177(r),170(v) 46(v),47(v) 45. LP ( 3)Cl 23 1.96484 -0.29790 170(v),168(v),179(r),173(r) 47(v) 46. RY*( 1) C 1 0.00774 0.89637 47. RY*( 2) C 1 0.00543 0.84077 48. RY*( 3) C 1 0.00526 0.88064 49. RY*( 4) C 1 0.00102 1.93271 50. RY*( 5) C 1 0.00064 2.00859 51. RY*( 6) C 1 0.00053 2.08277 52. RY*( 7) C 1 0.00049 2.27057 53. RY*( 8) C 1 0.00036 1.98734 54. RY*( 9) C 1 0.00020 1.69084 55. RY*( 10) C 1 0.00001 4.27235 56. RY*( 1) C 2 0.00263 0.82530 57. RY*( 2) C 2 0.00238 0.92135 58. RY*( 3) C 2 0.00100 1.14256 59. RY*( 4) C 2 0.00020 1.43575 60. RY*( 5) C 2 0.00011 1.77114 61. RY*( 6) C 2 0.00004 1.93162 62. RY*( 7) C 2 0.00002 2.20181 63. RY*( 8) C 2 0.00003 2.03335 64. RY*( 9) C 2 0.00001 1.93629 65. RY*( 10) C 2 0.00000 3.83206 66. RY*( 1) H 3 0.00127 0.70129 67. RY*( 1) H 4 0.00104 0.70638 68. RY*( 1) H 5 0.00112 0.65174 69. RY*( 1) C 6 0.00278 0.76635 70. RY*( 2) C 6 0.00230 0.86501 71. RY*( 3) C 6 0.00101 1.08654 72. RY*( 4) C 6 0.00017 1.67033 73. RY*( 5) C 6 0.00015 1.47118 74. RY*( 6) C 6 0.00008 1.99178 75. RY*( 7) C 6 0.00002 2.22942 76. RY*( 8) C 6 0.00000 3.94580 77. RY*( 9) C 6 0.00001 1.89933 78. RY*( 10) C 6 0.00000 1.94105 79. RY*( 1) H 7 0.00094 0.69851 80. RY*( 1) H 8 0.00132 0.65906 81. RY*( 1) H 9 0.00090 0.65955 82. RY*( 1) C 10 0.00515 1.23136 83. RY*( 2) C 10 0.00478 1.13822 84. RY*( 3) C 10 0.00332 0.77175 85. RY*( 4) C 10 0.00137 1.09205 86. RY*( 5) C 10 0.00064 1.92924 87. RY*( 6) C 10 0.00021 2.13108 88. RY*( 7) C 10 0.00014 2.19310 89. RY*( 8) C 10 0.00007 2.29557 90. RY*( 9) C 10 0.00006 3.10837 91. RY*( 10) C 10 0.00002 3.46069 92. RY*( 1) C 11 0.00434 1.24247 93. RY*( 2) C 11 0.00270 0.91248 94. RY*( 3) C 11 0.00081 1.86870 95. RY*( 4) C 11 0.00039 0.79650 96. RY*( 5) C 11 0.00030 1.07604 97. RY*( 6) C 11 0.00007 2.44778 98. RY*( 7) C 11 0.00004 3.29795 99. RY*( 8) C 11 0.00004 2.25106 100. RY*( 9) C 11 0.00002 1.76962 101. RY*( 10) C 11 0.00001 3.06041 102. RY*( 1) C 12 0.00420 1.27253 103. RY*( 2) C 12 0.00243 0.74428 104. RY*( 3) C 12 0.00057 1.74275 105. RY*( 4) C 12 0.00049 0.87079 106. RY*( 5) C 12 0.00031 1.14289 107. RY*( 6) C 12 0.00007 2.38070 108. RY*( 7) C 12 0.00004 3.59424 109. RY*( 8) C 12 0.00002 1.82229 110. RY*( 9) C 12 0.00001 2.18195 111. RY*( 10) C 12 0.00001 2.78562 112. RY*( 1) C 13 0.00661 1.05385 113. RY*( 2) C 13 0.00449 1.25677 114. RY*( 3) C 13 0.00148 1.87325 115. RY*( 4) C 13 0.00068 1.91043 116. RY*( 5) C 13 0.00023 0.94970 117. RY*( 6) C 13 0.00017 0.68607 118. RY*( 7) C 13 0.00014 2.35215 119. RY*( 8) C 13 0.00013 2.18354 120. RY*( 9) C 13 0.00006 3.77653 121. RY*( 10) C 13 0.00001 2.71045 122. RY*( 1) C 14 0.00410 1.27187 123. RY*( 2) C 14 0.00246 0.74454 124. RY*( 3) C 14 0.00058 1.77910 125. RY*( 4) C 14 0.00044 0.83970 126. RY*( 5) C 14 0.00029 1.11706 127. RY*( 6) C 14 0.00007 2.39820 128. RY*( 7) C 14 0.00004 3.56821 129. RY*( 8) C 14 0.00002 1.80602 130. RY*( 9) C 14 0.00001 2.19362 131. RY*( 10) C 14 0.00001 2.79767 132. RY*( 1) C 15 0.00468 1.25870 133. RY*( 2) C 15 0.00304 0.78061 134. RY*( 3) C 15 0.00079 1.77162 135. RY*( 4) C 15 0.00041 0.86021 136. RY*( 5) C 15 0.00030 1.11556 137. RY*( 6) C 15 0.00008 2.41215 138. RY*( 7) C 15 0.00003 4.12401 139. RY*( 8) C 15 0.00002 1.83263 140. RY*( 9) C 15 0.00003 2.22956 141. RY*( 10) C 15 0.00002 2.22787 142. RY*( 1) H 16 0.00109 0.61308 143. RY*( 1) H 17 0.00091 0.57285 144. RY*( 1) N 18 0.00137 1.47081 145. RY*( 2) N 18 0.00116 0.86766 146. RY*( 3) N 18 0.00011 0.92156 147. RY*( 4) N 18 0.00004 1.85768 148. RY*( 5) N 18 0.00003 2.48098 149. RY*( 6) N 18 0.00001 2.02194 150. RY*( 7) N 18 0.00000 1.73242 151. RY*( 8) N 18 0.00001 1.74873 152. RY*( 9) N 18 0.00001 2.91550 153. RY*( 10) N 18 0.00001 1.93823 154. RY*( 1) H 19 0.00087 0.59822 155. RY*( 1) H 20 0.00086 0.59822 156. RY*( 1) H 21 0.00092 0.57249 157. RY*( 1) H 22 0.00091 0.65949 158. RY*( 1)Cl 23 0.00283 0.69818 159. RY*( 2)Cl 23 0.00271 0.70115 160. RY*( 3)Cl 23 0.00126 0.57171 161. RY*( 4)Cl 23 0.00011 0.86018 162. RY*( 5)Cl 23 0.00008 1.14227 163. RY*( 6)Cl 23 0.00005 0.92486 164. RY*( 7)Cl 23 0.00004 0.81000 165. RY*( 8)Cl 23 0.00000 4.25296 166. RY*( 9)Cl 23 0.00001 0.85957 167. RY*( 10)Cl 23 0.00001 0.74734 168. BD*( 1) C 1 - C 2 0.02625 0.35788 169. BD*( 1) C 1 - C 6 0.02969 0.35555 170. BD*( 1) C 1 - C 10 0.04378 0.38884 171. BD*( 1) C 1 -Cl 23 0.05290 0.15462 172. BD*( 1) C 2 - H 3 0.00649 0.45608 173. BD*( 1) C 2 - H 4 0.00896 0.44769 174. BD*( 1) C 2 - H 5 0.00663 0.46590 175. BD*( 1) C 6 - H 7 0.00617 0.46365 176. BD*( 1) C 6 - H 8 0.00754 0.46212 177. BD*( 1) C 6 - H 9 0.00822 0.45756 178. BD*( 1) C 10 - C 11 0.02079 0.55244 179. BD*( 2) C 10 - C 11 0.37323 0.03793 189(v),184(v),171(v),95(g) 169(v),84(g),94(g) 180. BD*( 1) C 10 - C 15 0.02030 0.55301 181. BD*( 1) C 11 - C 12 0.01157 0.55512 182. BD*( 1) C 11 - H 22 0.01175 0.46990 183. BD*( 1) C 12 - C 13 0.01741 0.54448 184. BD*( 2) C 12 - C 13 0.39127 0.03221 189(v),179(v),105(g),117(g) 125(v) 185. BD*( 1) C 12 - H 21 0.01062 0.46610 186. BD*( 1) C 13 - C 14 0.01745 0.54414 187. BD*( 1) C 13 - N 18 0.02138 0.31572 188. BD*( 1) C 14 - C 15 0.01109 0.55079 189. BD*( 2) C 14 - C 15 0.33170 0.03317 184(v),179(v),135(g),125(g) 124(g) 190. BD*( 1) C 14 - H 17 0.01063 0.46673 191. BD*( 1) C 15 - H 16 0.01107 0.47464 192. BD*( 1) N 18 - H 19 0.00433 0.37982 193. BD*( 1) N 18 - H 20 0.00431 0.37970 ------------------------------- Total Lewis 88.41380 ( 98.2376%) Valence non-Lewis 1.46554 ( 1.6284%) Rydberg non-Lewis 0.12066 ( 0.1341%) ------------------------------- Total unit 1 90.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-1-0\SP\RB3LYP\6-31G(d)\C9H12Cl1N1\AVANAARTSEN\11-Mar- 2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectiv ity\\4-(2-chloropropan-2-yl)aniline\\0,1\C\C,1,1.54\H,2,1.09,1,109.471 22063\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, 179.9999988,0\H,6,1.09,1,109.47122063,2,-60.,0\H,6,1.09,1,109.47122063 ,2,60.,0\C,1,1.54,2,109.47122063,3,-59.99999915,0\C,10,1.4245,1,120.,2 ,0.,0\C,11,1.4245,10,120.,1,-180.,0\C,12,1.4245,11,120.,10,-0.00000171 ,0\C,13,1.4245,12,120.,11,0.00000171,0\C,14,1.4245,13,120.,12,-0.00000 148,0\H,15,1.09,14,120.,13,-179.9999985,0\H,14,1.09,13,120.,12,-180.,0 \N,13,1.52,12,120.,11,-180.,0\H,18,1.07,13,120.,12,179.9999985,0\H,18, 1.07,13,120.,12,-0.00000148,0\H,12,1.09,11,120.,10,180.,0\H,11,1.09,12 ,120.,13,-180.,0\Cl,1,1.76,2,109.47122063,3,60.00000085,0\\Version=ES6 4L-G16RevB.01\State=1-A\HF=-865.1111793\RMSD=6.124e-09\Dipole=-0.08089 78,1.1248135,0.0223772\Quadrupole=-2.1009323,-0.895666,2.9965982,6.091 5607,-1.4410882,-1.9279802\PG=C01 [X(C9H12Cl1N1)]\\@ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 2 minutes 57.2 seconds. Elapsed time: 0 days 0 hours 2 minutes 57.8 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 11 14:44:11 2019.