Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/386621/Gau-32724.inp" -scrdir="/scratch/webmo-13362/386621/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 32725. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Jun-2019 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ---------------------------------- C9H13N (S)-N,N-ethyl-methylaniline ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 7 A9 8 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 5 A11 6 D10 0 C 2 B13 3 A12 4 D11 0 H 14 B14 2 A13 3 D12 0 H 14 B15 2 A14 3 D13 0 H 14 B16 2 A15 3 D14 0 C 1 B17 2 A16 3 D15 0 H 18 B18 1 A17 2 D16 0 H 18 B19 1 A18 2 D17 0 H 18 B20 1 A19 2 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.45966 B2 1.39502 B3 1.41395 B4 1.39344 B5 1.39428 B6 1.39564 B7 1.41464 B8 1.08357 B9 1.0875 B10 1.08593 B11 1.08752 B12 1.08333 B13 1.45267 B14 1.09258 B15 1.1019 B16 1.097 B17 1.53585 B18 1.09668 B19 1.09474 B20 1.09596 B21 1.09567 B22 1.09506 A1 120.85874 A2 120.96497 A3 121.08343 A4 121.22181 A5 118.26662 A6 117.09719 A7 120.48722 A8 118.70434 A9 120.84734 A10 118.71831 A11 118.59029 A12 118.99874 A13 108.91598 A14 113.2246 A15 111.03645 A16 114.81671 A17 110.55557 A18 111.07684 A19 110.97427 A20 107.17907 A21 108.96024 D1 -168.035 D2 -177.70665 D3 -0.53743 D4 -0.1951 D5 1.19209 D6 178.74877 D7 -179.84869 D8 179.79754 D9 179.75536 D10 179.55046 D11 -8.82964 D12 179.52885 D13 -60.17576 D14 61.2805 D15 75.7398 D16 -179.60276 D17 -59.43842 D18 60.64056 D19 -162.21261 D20 -48.36766 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.459655 3 6 0 1.197532 0.000000 2.175192 4 6 0 1.213664 -0.251356 3.566530 5 6 0 2.402366 -0.205339 4.292167 6 6 0 3.617811 0.078867 3.670923 7 6 0 3.617883 0.313914 2.295223 8 6 0 2.439515 0.272533 1.555183 9 1 0 2.493398 0.452934 0.488100 10 1 0 4.550999 0.529340 1.779906 11 1 0 4.541491 0.109621 4.241106 12 1 0 2.369778 -0.401076 5.361433 13 1 0 0.294686 -0.483443 4.091147 14 6 0 -1.213784 -0.451069 2.118068 15 1 0 -2.047015 -0.375222 1.415431 16 1 0 -1.155830 -1.493936 2.469141 17 1 0 -1.451293 0.181419 2.982335 18 6 0 0.343383 -1.351065 -0.644620 19 1 0 0.330213 -1.270346 -1.738244 20 1 0 1.337596 -1.692004 -0.338426 21 1 0 -0.381459 -2.119960 -0.353875 22 1 0 -0.996747 0.319778 -0.323616 23 1 0 0.688032 0.774068 -0.355799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.459655 0.000000 3 C 2.483051 1.395018 0.000000 4 C 3.775751 2.444398 1.413952 0.000000 5 C 4.923030 3.719765 2.444457 1.393441 0.000000 6 C 5.154653 4.240812 2.846258 2.428964 1.394283 7 C 4.296006 3.726365 2.443573 2.777772 2.394764 8 C 2.905873 2.456549 1.414641 2.413025 2.778637 9 H 2.580779 2.714056 2.175017 3.407415 3.861676 10 H 4.915268 4.592859 3.417922 3.865141 3.386419 11 H 6.214832 5.326690 3.932185 3.414643 2.162791 12 H 5.875515 4.582639 3.418648 2.140255 1.087522 13 H 4.130138 2.691711 2.172495 1.083333 2.135431 14 C 2.482529 1.452668 2.453808 2.833802 4.226539 15 H 2.516845 2.081590 3.353374 3.908274 5.301081 16 H 3.108769 2.141693 2.802956 2.891846 4.200556 17 H 3.321670 2.111331 2.775007 2.762350 4.088512 18 C 1.535846 2.524136 3.241341 4.438529 5.470281 19 H 2.178145 3.456788 4.204879 5.473523 6.464822 20 H 2.183248 2.808048 3.033277 4.164074 4.978584 21 H 2.182881 2.815783 3.658364 4.626627 5.744664 22 H 1.095669 2.067805 3.340832 4.510582 5.756315 23 H 1.095063 2.090082 2.695309 4.088086 5.049928 6 7 8 9 10 6 C 0.000000 7 C 1.395635 0.000000 8 C 2.429454 1.392093 0.000000 9 H 3.396262 2.132953 1.083565 0.000000 10 H 2.156318 1.087504 2.138882 2.430705 0.000000 11 H 1.085928 2.163620 3.414532 4.289243 2.496749 12 H 2.155402 3.386831 3.866026 4.949140 4.295431 13 H 3.396461 3.860669 3.406305 4.323550 4.948107 14 C 5.102598 4.895058 3.766568 4.149363 5.857327 15 H 6.114221 5.774081 4.535203 4.707561 6.669697 16 H 5.167750 5.107534 4.108800 4.586032 6.093980 17 H 5.116687 5.117248 4.145293 4.674988 6.131427 18 C 5.602723 4.705017 3.445138 3.026554 5.207522 19 H 6.472076 5.439440 4.204318 3.550446 5.781980 20 H 4.940672 4.019890 2.942683 2.572893 4.443834 21 H 6.085064 5.379237 4.162501 3.948861 5.991740 22 H 6.108070 5.305955 3.916633 3.585766 5.936851 23 H 5.028061 3.977900 2.640281 2.018573 4.420820 11 12 13 14 15 11 H 0.000000 12 H 2.496454 0.000000 13 H 4.290638 2.434423 0.000000 14 C 6.159940 4.833615 2.483862 0.000000 15 H 7.185258 5.922809 3.557349 1.092577 0.000000 16 H 6.178246 4.689308 2.399166 1.101899 1.776523 17 H 6.123979 4.538721 2.172544 1.097000 1.766331 18 C 6.605153 6.409480 4.814835 3.296545 3.303041 19 H 7.442567 7.437800 5.882371 4.233945 4.049460 20 H 5.872216 5.934668 4.708439 3.752842 4.033053 21 H 7.093682 6.571804 4.784724 3.096525 2.991426 22 H 7.180037 6.646269 4.669379 2.569656 2.147178 23 H 6.035079 6.074206 4.638037 3.352295 3.455228 16 17 18 19 20 16 H 0.000000 17 H 1.776930 0.000000 18 C 3.458838 4.327144 0.000000 19 H 4.467707 5.250263 1.096678 0.000000 20 H 3.760164 4.723883 1.094739 1.775417 0.000000 21 H 2.993489 4.191800 1.095960 1.773358 1.771591 22 H 3.333820 3.339920 2.165804 2.508086 3.081662 23 H 4.064966 4.008876 2.172186 2.493756 2.550244 21 22 23 21 H 0.000000 22 H 2.516310 0.000000 23 H 3.085322 1.745249 0.000000 Stoichiometry C9H13N Framework group C1[X(C9H13N)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.191454 -0.586645 -0.492181 2 7 0 -1.202213 0.482304 -0.395520 3 6 0 0.147108 0.192290 -0.192294 4 6 0 1.066424 1.210396 0.150604 5 6 0 2.422673 0.931922 0.307826 6 6 0 2.918836 -0.360715 0.143699 7 6 0 2.019526 -1.377725 -0.179920 8 6 0 0.661625 -1.117010 -0.341338 9 1 0 0.002645 -1.942381 -0.583457 10 1 0 2.374041 -2.398095 -0.305731 11 1 0 3.976295 -0.572267 0.271237 12 1 0 3.096351 1.745036 0.568033 13 1 0 0.726079 2.228641 0.295353 14 6 0 -1.695401 1.807772 -0.063641 15 1 0 -2.762382 1.856535 -0.293638 16 1 0 -1.561971 2.067607 0.998839 17 1 0 -1.192354 2.576597 -0.663025 18 6 0 -2.570049 -1.237556 0.846402 19 1 0 -3.309402 -2.032758 0.692413 20 1 0 -1.692745 -1.675365 1.333346 21 1 0 -3.004088 -0.500862 1.531982 22 1 0 -3.085363 -0.159017 -0.959675 23 1 0 -1.827347 -1.346167 -1.191977 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5097177 0.9387698 0.7371474 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 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 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 **** 11 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 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 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 **** 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 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 **** 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 176 symmetry adapted cartesian basis functions of A symmetry. There are 176 symmetry adapted basis functions of A symmetry. 176 basis functions, 332 primitive gaussians, 176 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 515.1096184437 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= 176 RedAO= T EigKep= 4.54D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -405.530454805 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0100 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.34457 -10.21897 -10.21876 -10.21319 -10.17776 Alpha occ. eigenvalues -- -10.17684 -10.17658 -10.17214 -10.17119 -10.16673 Alpha occ. eigenvalues -- -0.93929 -0.82964 -0.76006 -0.73567 -0.72477 Alpha occ. eigenvalues -- -0.67615 -0.62810 -0.58833 -0.56196 -0.52129 Alpha occ. eigenvalues -- -0.47624 -0.46849 -0.44888 -0.44616 -0.42063 Alpha occ. eigenvalues -- -0.41292 -0.40490 -0.39589 -0.38349 -0.37157 Alpha occ. eigenvalues -- -0.35579 -0.34730 -0.34352 -0.32334 -0.27567 Alpha occ. eigenvalues -- -0.23597 -0.18250 Alpha virt. eigenvalues -- 0.01300 0.02776 0.08232 0.10762 0.11982 Alpha virt. eigenvalues -- 0.12514 0.14306 0.15513 0.16133 0.16645 Alpha virt. eigenvalues -- 0.17137 0.18014 0.18541 0.18908 0.19240 Alpha virt. eigenvalues -- 0.20912 0.23431 0.24814 0.25949 0.28692 Alpha virt. eigenvalues -- 0.31911 0.33854 0.35841 0.37825 0.47199 Alpha virt. eigenvalues -- 0.49148 0.51124 0.52489 0.53613 0.54466 Alpha virt. eigenvalues -- 0.56431 0.57478 0.59156 0.59643 0.60311 Alpha virt. eigenvalues -- 0.60985 0.62112 0.62517 0.63338 0.63527 Alpha virt. eigenvalues -- 0.64730 0.67262 0.69594 0.71484 0.75148 Alpha virt. eigenvalues -- 0.77480 0.77556 0.81820 0.84006 0.84968 Alpha virt. eigenvalues -- 0.85479 0.85724 0.86250 0.88492 0.89061 Alpha virt. eigenvalues -- 0.90534 0.92108 0.93504 0.94584 0.96425 Alpha virt. eigenvalues -- 0.96813 0.97934 0.98704 1.00449 1.04413 Alpha virt. eigenvalues -- 1.05433 1.08531 1.10800 1.13136 1.19207 Alpha virt. eigenvalues -- 1.20377 1.22562 1.26574 1.31267 1.35369 Alpha virt. eigenvalues -- 1.37050 1.43990 1.45207 1.46370 1.50285 Alpha virt. eigenvalues -- 1.50566 1.53038 1.54023 1.59127 1.60478 Alpha virt. eigenvalues -- 1.71899 1.78559 1.81247 1.84219 1.86122 Alpha virt. eigenvalues -- 1.88490 1.88745 1.93674 1.95229 1.96749 Alpha virt. eigenvalues -- 1.98744 2.00341 2.02498 2.05354 2.07829 Alpha virt. eigenvalues -- 2.13879 2.15539 2.15747 2.16487 2.18822 Alpha virt. eigenvalues -- 2.21223 2.24302 2.28029 2.30229 2.30914 Alpha virt. eigenvalues -- 2.32791 2.33756 2.35792 2.42163 2.51356 Alpha virt. eigenvalues -- 2.54655 2.58416 2.60515 2.61413 2.64995 Alpha virt. eigenvalues -- 2.67742 2.70390 2.75545 2.77753 2.81498 Alpha virt. eigenvalues -- 2.90824 2.93748 3.19422 3.42638 4.05241 Alpha virt. eigenvalues -- 4.10269 4.13202 4.16705 4.21821 4.33226 Alpha virt. eigenvalues -- 4.34859 4.40178 4.47831 4.72804 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.34457 -10.21897 -10.21876 -10.21319 -10.17776 1 1 C 1S -0.00001 -0.00836 0.99306 0.00087 -0.00261 2 2S -0.00001 -0.00050 0.04992 -0.00026 -0.00038 3 2PX 0.00020 -0.00004 0.00046 0.00000 -0.00003 4 2PY 0.00023 0.00003 0.00039 -0.00016 0.00002 5 2PZ 0.00000 -0.00002 0.00013 -0.00005 -0.00017 6 3S 0.00016 -0.00048 -0.01890 0.00062 0.00420 7 3PX -0.00006 0.00062 -0.00056 -0.00057 -0.00041 8 3PY -0.00026 -0.00101 0.00009 0.00069 -0.00100 9 3PZ 0.00036 0.00005 -0.00165 0.00031 0.00200 10 4XX 0.00007 0.00021 -0.00872 -0.00010 -0.00014 11 4YY 0.00008 0.00001 -0.00874 -0.00002 -0.00019 12 4ZZ -0.00002 0.00007 -0.00889 -0.00015 -0.00035 13 4XY 0.00016 0.00006 -0.00003 0.00000 -0.00004 14 4XZ 0.00001 0.00000 0.00002 0.00003 0.00007 15 4YZ 0.00001 0.00004 0.00005 0.00001 0.00013 16 2 N 1S 0.99267 -0.00004 -0.00013 -0.00013 -0.00005 17 2S 0.03485 0.00046 -0.00012 -0.00008 -0.00017 18 2PX 0.00001 -0.00011 0.00007 0.00006 0.00006 19 2PY -0.00002 0.00002 0.00000 -0.00004 0.00005 20 2PZ 0.00040 0.00002 0.00001 0.00000 -0.00006 21 3S 0.00333 -0.00372 0.00308 0.00239 0.00019 22 3PX -0.00029 -0.00333 -0.00069 -0.00033 -0.00048 23 3PY 0.00010 0.00056 -0.00022 -0.00011 0.00013 24 3PZ -0.00033 -0.00069 0.00015 -0.00009 0.00004 25 4XX -0.00842 -0.00067 -0.00036 -0.00025 -0.00018 26 4YY -0.00842 0.00003 -0.00034 -0.00053 -0.00015 27 4ZZ -0.00829 0.00022 -0.00007 -0.00009 -0.00010 28 4XY 0.00000 0.00020 -0.00025 0.00018 0.00006 29 4XZ -0.00001 -0.00019 -0.00005 0.00003 -0.00001 30 4YZ -0.00002 -0.00001 -0.00006 -0.00015 -0.00001 31 3 C 1S 0.00004 0.99285 0.00834 0.00031 0.00003 32 2S 0.00020 0.04930 0.00031 -0.00009 0.00003 33 2PX -0.00028 -0.00045 0.00010 0.00005 0.00004 34 2PY 0.00006 0.00008 0.00015 -0.00016 0.00002 35 2PZ -0.00006 -0.00007 0.00003 -0.00004 -0.00003 36 3S -0.00063 -0.01734 -0.00132 -0.00125 -0.00018 37 3PX -0.00083 -0.00959 -0.00127 -0.00053 -0.00096 38 3PY 0.00021 0.00238 -0.00219 0.00249 -0.00008 39 3PZ 0.00002 -0.00123 -0.00061 0.00046 -0.00011 40 4XX 0.00017 -0.00859 0.00000 0.00012 0.00002 41 4YY 0.00006 -0.00902 -0.00007 -0.00004 -0.00003 42 4ZZ 0.00000 -0.00933 -0.00014 -0.00004 -0.00001 43 4XY -0.00003 -0.00012 -0.00009 0.00001 -0.00004 44 4XZ 0.00004 0.00014 -0.00002 0.00002 0.00003 45 4YZ 0.00001 0.00004 -0.00003 0.00002 -0.00001 46 4 C 1S 0.00000 0.00475 0.00001 -0.00001 -0.00002 47 2S 0.00003 -0.00049 -0.00018 0.00007 -0.00005 48 2PX -0.00001 0.00010 -0.00004 0.00015 -0.00002 49 2PY 0.00001 0.00027 0.00001 -0.00002 -0.00001 50 2PZ 0.00000 0.00007 0.00001 0.00000 0.00000 51 3S 0.00063 0.01077 0.00218 -0.00200 0.00080 52 3PX 0.00045 0.00141 -0.00107 -0.00090 0.00020 53 3PY -0.00048 -0.00588 -0.00141 0.00055 -0.00048 54 3PZ -0.00005 -0.00089 -0.00048 0.00001 -0.00010 55 4XX -0.00008 -0.00041 0.00002 -0.00011 0.00001 56 4YY -0.00001 -0.00030 0.00002 0.00002 0.00001 57 4ZZ -0.00001 -0.00032 -0.00006 -0.00002 -0.00001 58 4XY -0.00003 -0.00015 0.00005 0.00001 0.00000 59 4XZ -0.00002 -0.00005 0.00002 -0.00002 0.00001 60 4YZ 0.00000 -0.00003 0.00003 0.00002 0.00001 61 5 C 1S 0.00000 0.00008 0.00000 -0.00005 0.00007 62 2S 0.00002 0.00019 -0.00001 -0.00017 0.00003 63 2PX 0.00001 0.00010 0.00004 -0.00002 0.00001 64 2PY 0.00001 0.00001 -0.00004 0.00003 0.00000 65 2PZ 0.00000 0.00002 0.00000 0.00001 0.00000 66 3S -0.00069 -0.00651 0.00031 0.00166 -0.00058 67 3PX 0.00027 0.00236 -0.00010 -0.00104 0.00023 68 3PY 0.00013 0.00229 0.00046 -0.00025 0.00019 69 3PZ 0.00007 0.00080 0.00007 -0.00024 0.00010 70 4XX 0.00001 0.00005 -0.00001 0.00005 -0.00001 71 4YY 0.00000 0.00002 0.00001 -0.00002 0.00000 72 4ZZ 0.00000 0.00004 -0.00001 -0.00006 0.00000 73 4XY -0.00001 0.00002 -0.00001 -0.00001 0.00000 74 4XZ 0.00000 0.00001 0.00000 0.00002 0.00000 75 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 76 6 C 1S 0.00000 -0.00014 0.00000 0.00000 -0.00001 77 2S -0.00002 -0.00035 0.00002 0.00001 -0.00003 78 2PX 0.00000 0.00005 0.00001 -0.00001 0.00000 79 2PY 0.00000 -0.00001 0.00006 -0.00005 0.00000 80 2PZ 0.00000 0.00001 0.00001 -0.00001 0.00000 81 3S 0.00035 0.00529 -0.00018 -0.00003 0.00043 82 3PX -0.00025 -0.00332 0.00044 0.00028 -0.00028 83 3PY 0.00006 0.00060 -0.00008 -0.00005 0.00005 84 3PZ -0.00003 -0.00042 0.00009 0.00004 -0.00005 85 4XX 0.00000 -0.00003 -0.00001 0.00000 0.00000 86 4YY -0.00001 0.00001 0.00001 0.00000 0.00000 87 4ZZ -0.00001 -0.00012 0.00000 0.00000 -0.00001 88 4XY 0.00000 0.00001 -0.00001 0.00001 0.00000 89 4XZ 0.00000 0.00002 -0.00001 0.00000 0.00000 90 4YZ 0.00000 0.00003 -0.00001 0.00000 0.00000 91 7 C 1S 0.00001 0.00008 -0.00005 0.00000 0.00006 92 2S 0.00003 0.00020 -0.00020 0.00001 0.00003 93 2PX 0.00001 0.00010 -0.00004 0.00005 0.00001 94 2PY -0.00001 -0.00004 -0.00003 0.00002 0.00000 95 2PZ 0.00000 0.00000 0.00001 0.00001 0.00000 96 3S -0.00077 -0.00651 0.00207 -0.00001 -0.00068 97 3PX 0.00026 0.00130 -0.00103 -0.00009 0.00017 98 3PY -0.00026 -0.00322 0.00088 -0.00042 -0.00031 99 3PZ 0.00000 -0.00035 -0.00013 -0.00009 0.00003 100 4XX 0.00001 0.00004 0.00006 -0.00001 -0.00001 101 4YY 0.00000 0.00004 -0.00002 0.00000 0.00000 102 4ZZ 0.00001 0.00004 -0.00007 0.00000 0.00000 103 4XY 0.00001 -0.00002 -0.00003 0.00002 0.00000 104 4XZ 0.00000 -0.00001 0.00003 0.00000 -0.00001 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S -0.00001 0.00483 0.00002 -0.00003 0.00012 107 2S 0.00002 -0.00050 0.00009 -0.00018 0.00005 108 2PX -0.00002 -0.00001 0.00019 -0.00005 -0.00005 109 2PY 0.00000 -0.00030 -0.00002 0.00002 -0.00002 110 2PZ 0.00000 -0.00003 -0.00003 0.00000 0.00002 111 3S 0.00079 0.01114 -0.00217 0.00238 0.00019 112 3PX 0.00064 0.00314 -0.00138 -0.00033 0.00075 113 3PY 0.00032 0.00541 -0.00039 0.00156 0.00033 114 3PZ 0.00012 0.00137 -0.00005 0.00019 0.00002 115 4XX -0.00005 -0.00030 -0.00015 0.00000 0.00002 116 4YY -0.00003 -0.00040 0.00001 0.00004 0.00004 117 4ZZ -0.00001 -0.00029 -0.00004 -0.00006 0.00004 118 4XY 0.00005 0.00014 0.00006 -0.00004 0.00000 119 4XZ 0.00000 0.00002 -0.00003 0.00000 0.00001 120 4YZ 0.00000 0.00001 0.00002 0.00001 0.00000 121 9 H 1S 0.00004 0.00015 -0.00006 -0.00002 0.00005 122 2S 0.00020 0.00150 -0.00032 0.00033 0.00026 123 10 H 1S 0.00000 -0.00008 0.00001 -0.00004 -0.00001 124 2S -0.00006 -0.00064 0.00034 -0.00011 -0.00008 125 11 H 1S 0.00001 0.00011 -0.00004 -0.00003 0.00001 126 2S 0.00006 0.00087 -0.00014 -0.00009 0.00007 127 12 H 1S 0.00000 -0.00007 -0.00005 0.00000 -0.00001 128 2S -0.00005 -0.00059 -0.00011 0.00025 -0.00006 129 13 H 1S 0.00004 0.00016 -0.00004 0.00000 0.00002 130 2S 0.00020 0.00132 0.00047 -0.00011 0.00015 131 14 C 1S 0.00000 -0.00032 -0.00101 0.99293 0.00002 132 2S 0.00009 -0.00013 -0.00039 0.04968 0.00003 133 2PX 0.00010 0.00001 0.00007 0.00026 0.00000 134 2PY -0.00030 0.00003 0.00017 -0.00052 0.00002 135 2PZ -0.00009 -0.00003 -0.00002 -0.00009 0.00000 136 3S -0.00025 -0.00036 0.00086 -0.01509 -0.00028 137 3PX 0.00003 0.00066 -0.00063 -0.00052 0.00005 138 3PY 0.00022 0.00007 -0.00056 0.00027 0.00024 139 3PZ 0.00020 0.00042 0.00026 -0.00018 -0.00002 140 4XX 0.00000 0.00007 -0.00004 -0.00906 0.00000 141 4YY 0.00016 0.00003 -0.00002 -0.00901 -0.00002 142 4ZZ -0.00001 0.00001 -0.00019 -0.00908 0.00001 143 4XY -0.00009 -0.00016 0.00005 -0.00003 -0.00004 144 4XZ -0.00002 -0.00003 0.00003 -0.00001 -0.00001 145 4YZ 0.00005 -0.00003 0.00004 0.00002 0.00001 146 15 H 1S 0.00000 0.00006 -0.00013 -0.00011 0.00005 147 2S 0.00002 0.00040 -0.00035 0.00234 -0.00008 148 16 H 1S -0.00003 -0.00008 0.00000 -0.00001 0.00003 149 2S -0.00014 -0.00016 -0.00031 0.00279 -0.00003 150 17 H 1S 0.00000 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56 4YY 0.01020 57 4ZZ -0.02285 58 4XY 0.01196 59 4XZ 0.00561 60 4YZ 0.00269 61 5 C 1S 1.99190 62 2S 0.71166 63 2PX 0.75091 64 2PY 0.75149 65 2PZ 0.56894 66 3S 0.51985 67 3PX 0.21126 68 3PY 0.20578 69 3PZ 0.41400 70 4XX 0.00322 71 4YY 0.00539 72 4ZZ -0.02304 73 4XY 0.01377 74 4XZ 0.00578 75 4YZ 0.00492 76 6 C 1S 1.99184 77 2S 0.70518 78 2PX 0.74075 79 2PY 0.74874 80 2PZ 0.60033 81 3S 0.50517 82 3PX 0.21425 83 3PY 0.18446 84 3PZ 0.43799 85 4XX 0.01325 86 4YY -0.00056 87 4ZZ -0.02282 88 4XY 0.01095 89 4XZ 0.00274 90 4YZ 0.00569 91 7 C 1S 1.99190 92 2S 0.71157 93 2PX 0.75628 94 2PY 0.74561 95 2PZ 0.56965 96 3S 0.51964 97 3PX 0.18968 98 3PY 0.23006 99 3PZ 0.41344 100 4XX 0.00077 101 4YY 0.01118 102 4ZZ -0.02315 103 4XY 0.01149 104 4XZ 0.00697 105 4YZ 0.00281 106 8 C 1S 1.99184 107 2S 0.70213 108 2PX 0.75275 109 2PY 0.73097 110 2PZ 0.61219 111 3S 0.50371 112 3PX 0.21742 113 3PY 0.21115 114 3PZ 0.46093 115 4XX 0.00385 116 4YY 0.00600 117 4ZZ -0.02299 118 4XY 0.01352 119 4XZ 0.00480 120 4YZ 0.00392 121 9 H 1S 0.53639 122 2S 0.34387 123 10 H 1S 0.53477 124 2S 0.34435 125 11 H 1S 0.53382 126 2S 0.34920 127 12 H 1S 0.53477 128 2S 0.34444 129 13 H 1S 0.53585 130 2S 0.34440 131 14 C 1S 1.99182 132 2S 0.68320 133 2PX 0.72693 134 2PY 0.65442 135 2PZ 0.73018 136 3S 0.58443 137 3PX 0.33090 138 3PY 0.22228 139 3PZ 0.34416 140 4XX 0.00694 141 4YY 0.00476 142 4ZZ 0.00602 143 4XY 0.00821 144 4XZ 0.00343 145 4YZ 0.01397 146 15 H 1S 0.53100 147 2S 0.31659 148 16 H 1S 0.52845 149 2S 0.32225 150 17 H 1S 0.52991 151 2S 0.30837 152 18 C 1S 1.99187 153 2S 0.67714 154 2PX 0.71714 155 2PY 0.71058 156 2PZ 0.69719 157 3S 0.63468 158 3PX 0.35477 159 3PY 0.33712 160 3PZ 0.29722 161 4XX 0.00266 162 4YY 0.00067 163 4ZZ -0.00254 164 4XY 0.01025 165 4XZ 0.00718 166 4YZ 0.00873 167 19 H 1S 0.52554 168 2S 0.33178 169 20 H 1S 0.52448 170 2S 0.31162 171 21 H 1S 0.52645 172 2S 0.32531 173 22 H 1S 0.53478 174 2S 0.32291 175 23 H 1S 0.53480 176 2S 0.31092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.876541 0.339224 -0.037445 0.005784 -0.000094 -0.000006 2 N 0.339224 6.925544 0.311750 -0.071086 0.005063 0.000392 3 C -0.037445 0.311750 4.502772 0.520776 -0.007655 -0.035537 4 C 0.005784 -0.071086 0.520776 5.035973 0.536595 -0.040780 5 C -0.000094 0.005063 -0.007655 0.536595 4.843624 0.552700 6 C -0.000006 0.000392 -0.035537 -0.040780 0.552700 4.871290 7 C 0.000271 0.004841 -0.008620 -0.043600 -0.024176 0.549935 8 C -0.007063 -0.072044 0.516351 -0.063026 -0.043373 -0.041242 9 H 0.004699 -0.010894 -0.042802 0.005781 0.000411 0.004911 10 H 0.000002 -0.000110 0.003655 0.000896 0.004873 -0.043468 11 H 0.000000 0.000005 0.000727 0.004821 -0.043713 0.358505 12 H 0.000002 -0.000106 0.003723 -0.041076 0.355308 -0.043666 13 H -0.000025 -0.012862 -0.041953 0.350231 -0.043964 0.004935 14 C -0.058600 0.322033 -0.040950 -0.012304 0.000013 0.000005 15 H -0.004379 -0.034752 0.003374 0.000524 -0.000006 0.000000 16 H 0.002101 -0.047637 -0.002950 0.005081 -0.000022 -0.000010 17 H 0.002982 -0.042377 -0.004959 0.003787 0.000258 -0.000010 18 C 0.359402 -0.065680 -0.002609 -0.000021 0.000004 -0.000001 19 H -0.024219 0.004598 0.000030 0.000001 0.000000 0.000000 20 H -0.032880 -0.004968 0.004439 -0.000029 -0.000018 0.000000 21 H -0.031732 -0.003053 -0.000222 -0.000016 0.000000 0.000000 22 H 0.378191 -0.039482 0.004533 -0.000166 0.000002 0.000000 23 H 0.374986 -0.036953 -0.010641 -0.000314 0.000005 -0.000012 7 8 9 10 11 12 1 C 0.000271 -0.007063 0.004699 0.000002 0.000000 0.000002 2 N 0.004841 -0.072044 -0.010894 -0.000110 0.000005 -0.000106 3 C -0.008620 0.516351 -0.042802 0.003655 0.000727 0.003723 4 C -0.043600 -0.063026 0.005781 0.000896 0.004821 -0.041076 5 C -0.024176 -0.043373 0.000411 0.004873 -0.043713 0.355308 6 C 0.549935 -0.041242 0.004911 -0.043468 0.358505 -0.043666 7 C 4.845109 0.540156 -0.042600 0.354945 -0.043847 0.004910 8 C 0.540156 5.029397 0.348260 -0.040847 0.004873 0.000861 9 H -0.042600 0.348260 0.617153 -0.006673 -0.000185 0.000016 10 H 0.354945 -0.040847 -0.006673 0.611617 -0.005577 -0.000214 11 H -0.043847 0.004873 -0.000185 -0.005577 0.613208 -0.005610 12 H 0.004910 0.000861 0.000016 -0.000214 -0.005610 0.611701 13 H 0.000396 0.005778 -0.000176 0.000016 -0.000184 -0.006631 14 C -0.000083 0.006077 -0.000093 0.000002 0.000000 -0.000003 15 H 0.000003 -0.000149 -0.000006 0.000000 0.000000 0.000000 16 H -0.000008 0.000047 0.000002 0.000000 0.000000 -0.000001 17 H -0.000001 -0.000117 0.000001 0.000000 0.000000 -0.000002 18 C -0.000033 -0.001566 -0.000845 -0.000002 0.000000 0.000000 19 H 0.000000 -0.000154 0.000081 0.000000 0.000000 0.000000 20 H -0.000111 0.003736 0.001271 -0.000004 0.000000 0.000000 21 H 0.000004 0.000061 -0.000041 0.000000 0.000000 0.000000 22 H -0.000011 0.000188 -0.000001 0.000000 0.000000 0.000000 23 H 0.000417 0.005995 0.001995 0.000003 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000025 -0.058600 -0.004379 0.002101 0.002982 0.359402 2 N -0.012862 0.322033 -0.034752 -0.047637 -0.042377 -0.065680 3 C -0.041953 -0.040950 0.003374 -0.002950 -0.004959 -0.002609 4 C 0.350231 -0.012304 0.000524 0.005081 0.003787 -0.000021 5 C -0.043964 0.000013 -0.000006 -0.000022 0.000258 0.000004 6 C 0.004935 0.000005 0.000000 -0.000010 -0.000010 -0.000001 7 C 0.000396 -0.000083 0.000003 -0.000008 -0.000001 -0.000033 8 C 0.005778 0.006077 -0.000149 0.000047 -0.000117 -0.001566 9 H -0.000176 -0.000093 -0.000006 0.000002 0.000001 -0.000845 10 H 0.000016 0.000002 0.000000 0.000000 0.000000 -0.000002 11 H -0.000184 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.006631 -0.000003 0.000000 -0.000001 -0.000002 0.000000 13 H 0.615222 0.008607 0.000045 0.000783 0.000043 -0.000006 14 C 0.008607 4.973172 0.374285 0.363881 0.375714 -0.000115 15 H 0.000045 0.374285 0.561137 -0.033847 -0.025383 -0.001044 16 H 0.000783 0.363881 -0.033847 0.615155 -0.052892 0.002059 17 H 0.000043 0.375714 -0.025383 -0.052892 0.580871 -0.000302 18 C -0.000006 -0.000115 -0.001044 0.002059 -0.000302 5.149568 19 H 0.000000 -0.000138 -0.000017 -0.000076 0.000007 0.355480 20 H 0.000001 -0.000374 0.000031 0.000182 -0.000010 0.379621 21 H -0.000004 0.003197 0.000477 -0.000185 -0.000013 0.376732 22 H -0.000003 -0.008370 0.006936 -0.000579 0.000708 -0.050667 23 H -0.000006 0.005693 0.000360 -0.000385 -0.000026 -0.055326 19 20 21 22 23 1 C -0.024219 -0.032880 -0.031732 0.378191 0.374986 2 N 0.004598 -0.004968 -0.003053 -0.039482 -0.036953 3 C 0.000030 0.004439 -0.000222 0.004533 -0.010641 4 C 0.000001 -0.000029 -0.000016 -0.000166 -0.000314 5 C 0.000000 -0.000018 0.000000 0.000002 0.000005 6 C 0.000000 0.000000 0.000000 0.000000 -0.000012 7 C 0.000000 -0.000111 0.000004 -0.000011 0.000417 8 C -0.000154 0.003736 0.000061 0.000188 0.005995 9 H 0.000081 0.001271 -0.000041 -0.000001 0.001995 10 H 0.000000 -0.000004 0.000000 0.000000 0.000003 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000001 -0.000004 -0.000003 -0.000006 14 C -0.000138 -0.000374 0.003197 -0.008370 0.005693 15 H -0.000017 0.000031 0.000477 0.006936 0.000360 16 H -0.000076 0.000182 -0.000185 -0.000579 -0.000385 17 H 0.000007 -0.000010 -0.000013 0.000708 -0.000026 18 C 0.355480 0.379621 0.376732 -0.050667 -0.055326 19 H 0.579696 -0.028685 -0.029300 -0.000191 0.000208 20 H -0.028685 0.544530 -0.029947 0.004767 -0.005451 21 H -0.029300 -0.029947 0.565590 -0.004626 0.004840 22 H -0.000191 0.004767 -0.004626 0.597123 -0.030668 23 H 0.000208 -0.005451 0.004840 -0.030668 0.591004 Mulliken charges: 1 1 C -0.147744 2 N -0.471445 3 C 0.364215 4 C -0.197834 5 C -0.135836 6 C -0.137941 7 C -0.137898 8 C -0.192201 9 H 0.119734 10 H 0.120886 11 H 0.116978 12 H 0.120787 13 H 0.119754 14 C -0.311648 15 H 0.152414 16 H 0.149302 17 H 0.161720 18 C -0.444649 19 H 0.142678 20 H 0.163901 21 H 0.148236 22 H 0.142316 23 H 0.154275 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.148847 2 N -0.471445 3 C 0.364215 4 C -0.078079 5 C -0.015049 6 C -0.020964 7 C -0.017012 8 C -0.072467 14 C 0.151788 18 C 0.010167 Electronic spatial extent (au): = 1634.2764 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8445 Y= 0.2599 Z= 0.1114 Tot= 1.8660 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2538 YY= -56.3200 ZZ= -64.5368 XY= -0.6007 XZ= 1.1660 YZ= 1.4554 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7831 YY= 2.7169 ZZ= -5.4999 XY= -0.6007 XZ= 1.1660 YZ= 1.4554 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.0792 YYY= 2.8722 ZZZ= 0.0078 XYY= -1.0687 XXY= 1.4342 XXZ= 0.9338 XZZ= -6.9020 YZZ= 0.5805 YYZ= -1.4701 XYZ= 0.9334 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1431.7308 YYYY= -558.9762 ZZZZ= -156.1405 XXXY= -8.2283 XXXZ= 21.2770 YYYX= -5.7448 YYYZ= 4.9417 ZZZX= -0.1583 ZZZY= 0.5538 XXYY= -328.5135 XXZZ= -290.1973 YYZZ= -125.3893 XXYZ= 6.1538 YYXZ= 3.6960 ZZXY= 0.1448 N-N= 5.151096184437D+02 E-N=-1.968930542848D+03 KE= 4.015071824850D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.344566 21.957624 2 O -10.218969 15.883587 3 O -10.218756 15.886617 4 O -10.213186 15.883225 5 O -10.177763 15.882042 6 O -10.176845 15.879780 7 O -10.176579 15.879854 8 O -10.172144 15.880789 9 O -10.171186 15.880632 10 O -10.166728 15.880772 11 O -0.939287 1.778091 12 O -0.829645 1.509658 13 O -0.760059 1.425180 14 O -0.735665 1.565530 15 O -0.724772 1.595298 16 O -0.676150 1.491688 17 O -0.628099 1.450453 18 O -0.588327 1.450447 19 O -0.561957 1.452893 20 O -0.521291 1.059055 21 O -0.476244 1.254935 22 O -0.468491 1.245055 23 O -0.448880 1.134016 24 O -0.446161 1.164502 25 O -0.420629 1.166962 26 O -0.412917 1.318249 27 O -0.404897 1.254559 28 O -0.395888 1.234908 29 O -0.383488 1.218065 30 O -0.371569 1.189828 31 O -0.355790 1.059206 32 O -0.347305 1.096482 33 O -0.343522 1.414157 34 O -0.323338 1.428244 35 O -0.275670 1.287024 36 O -0.235967 1.119252 37 O -0.182505 1.494929 38 V 0.013000 1.333459 39 V 0.027759 1.478126 40 V 0.082324 0.960063 41 V 0.107624 1.022475 42 V 0.119821 0.978479 43 V 0.125141 1.036355 44 V 0.143058 1.106412 45 V 0.155133 1.029970 46 V 0.161327 1.078452 47 V 0.166446 1.418036 48 V 0.171367 1.235220 49 V 0.180136 1.086949 50 V 0.185406 1.495416 51 V 0.189080 1.100172 52 V 0.192399 1.575645 53 V 0.209116 1.195910 54 V 0.234315 1.425624 55 V 0.248138 1.384889 56 V 0.259488 1.558886 57 V 0.286924 1.907773 58 V 0.319107 1.582283 59 V 0.338541 1.652239 60 V 0.358410 1.707494 61 V 0.378253 1.961590 62 V 0.471991 1.627142 63 V 0.491478 1.891977 64 V 0.511245 1.831779 65 V 0.524886 2.159462 66 V 0.536133 1.894440 67 V 0.544659 2.002789 68 V 0.564312 2.299731 69 V 0.574776 1.908308 70 V 0.591557 2.080090 71 V 0.596429 2.397242 72 V 0.603115 2.328371 73 V 0.609854 2.281730 74 V 0.621118 2.138761 75 V 0.625170 1.957149 76 V 0.633385 2.063916 77 V 0.635265 2.141934 78 V 0.647297 2.158208 79 V 0.672620 2.362673 80 V 0.695936 2.245066 81 V 0.714843 2.409075 82 V 0.751481 2.399872 83 V 0.774805 2.273776 84 V 0.775559 2.283454 85 V 0.818198 2.792405 86 V 0.840056 2.685495 87 V 0.849684 2.752217 88 V 0.854793 2.757303 89 V 0.857242 2.608900 90 V 0.862501 2.587565 91 V 0.884919 2.590076 92 V 0.890610 2.507758 93 V 0.905341 2.588959 94 V 0.921076 2.435316 95 V 0.935036 2.574594 96 V 0.945839 2.465684 97 V 0.964252 2.669153 98 V 0.968127 2.650666 99 V 0.979342 2.590026 100 V 0.987042 2.426668 101 V 1.004493 2.614148 102 V 1.044128 2.426747 103 V 1.054334 2.497889 104 V 1.085310 2.171855 105 V 1.107997 2.416787 106 V 1.131359 2.240491 107 V 1.192067 2.433857 108 V 1.203769 2.413090 109 V 1.225623 2.541151 110 V 1.265739 2.431728 111 V 1.312668 2.524343 112 V 1.353690 2.526755 113 V 1.370499 2.563086 114 V 1.439895 2.533450 115 V 1.452067 2.578101 116 V 1.463696 2.572120 117 V 1.502847 2.669298 118 V 1.505658 2.669708 119 V 1.530384 2.692089 120 V 1.540229 2.701930 121 V 1.591273 2.690728 122 V 1.604782 2.706506 123 V 1.718987 2.954710 124 V 1.785593 3.110200 125 V 1.812470 3.061145 126 V 1.842192 3.267285 127 V 1.861220 3.156209 128 V 1.884897 3.202325 129 V 1.887449 3.146349 130 V 1.936743 3.398429 131 V 1.952288 3.390370 132 V 1.967494 3.626846 133 V 1.987438 3.329553 134 V 2.003406 3.478682 135 V 2.024981 3.291548 136 V 2.053537 3.599372 137 V 2.078294 3.592024 138 V 2.138791 3.471559 139 V 2.155391 3.555461 140 V 2.157471 3.475325 141 V 2.164874 3.523321 142 V 2.188219 3.569139 143 V 2.212226 3.586753 144 V 2.243022 3.550395 145 V 2.280286 3.579877 146 V 2.302290 3.624631 147 V 2.309136 3.673920 148 V 2.327913 3.589307 149 V 2.337562 3.639520 150 V 2.357920 3.713287 151 V 2.421627 3.778608 152 V 2.513559 4.012818 153 V 2.546548 4.046516 154 V 2.584157 4.115947 155 V 2.605152 4.166705 156 V 2.614129 4.240840 157 V 2.649953 4.045430 158 V 2.677415 4.232626 159 V 2.703896 4.159076 160 V 2.755450 4.419858 161 V 2.777531 4.562555 162 V 2.814984 4.549002 163 V 2.908239 4.725290 164 V 2.937475 4.675477 165 V 3.194224 5.050166 166 V 3.426379 5.248861 167 V 4.052410 10.340863 168 V 4.102686 10.192215 169 V 4.132022 10.194690 170 V 4.167048 10.198270 171 V 4.218211 10.295581 172 V 4.332258 10.479274 173 V 4.348595 10.168358 174 V 4.401782 10.218967 175 V 4.478308 10.382475 176 V 4.728041 10.410307 Total kinetic energy from orbitals= 4.015071824850D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/386621/Gau-32725.EIn" output file "/scratch/webmo-13362/386621/Gau-32725.EOu" message file "/scratch/webmo-13362/386621/Gau-32725.EMs" fchk file "/scratch/webmo-13362/386621/Gau-32725.EFC" mat. el file "/scratch/webmo-13362/386621/Gau-32725.EUF" Writing Wrt12E file "/scratch/webmo-13362/386621/Gau-32725.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 15576 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C9H13N (S)-N,N-ethyl-methylaniline NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.21871 2 C 1 s Val( 2s) 1.01596 -0.16197 3 C 1 s Ryd( 3s) 0.00114 1.35794 4 C 1 s Ryd( 4s) 0.00004 4.33520 5 C 1 px Val( 2p) 1.06457 -0.06616 6 C 1 px Ryd( 3p) 0.00410 0.78821 7 C 1 py Val( 2p) 1.03845 -0.05832 8 C 1 py Ryd( 3p) 0.00369 0.70434 9 C 1 pz Val( 2p) 1.12040 -0.06843 10 C 1 pz Ryd( 3p) 0.00125 0.65024 11 C 1 dxy Ryd( 3d) 0.00153 2.23548 12 C 1 dxz Ryd( 3d) 0.00122 2.04311 13 C 1 dyz Ryd( 3d) 0.00161 2.17678 14 C 1 dx2y2 Ryd( 3d) 0.00049 2.04383 15 C 1 dz2 Ryd( 3d) 0.00068 2.08423 16 N 2 s Cor( 1s) 2.00000 -14.34452 17 N 2 s Val( 2s) 1.18209 -0.37266 18 N 2 s Ryd( 3s) 0.00084 1.87637 19 N 2 s Ryd( 4s) 0.00002 3.81489 20 N 2 px Val( 2p) 1.27185 -0.17397 21 N 2 px Ryd( 3p) 0.00068 1.17793 22 N 2 py Val( 2p) 1.26971 -0.17845 23 N 2 py Ryd( 3p) 0.00159 1.38356 24 N 2 pz Val( 2p) 1.71830 -0.21806 25 N 2 pz Ryd( 3p) 0.00534 0.96477 26 N 2 dxy Ryd( 3d) 0.00080 2.41162 27 N 2 dxz Ryd( 3d) 0.00057 1.99019 28 N 2 dyz Ryd( 3d) 0.00054 1.99223 29 N 2 dx2y2 Ryd( 3d) 0.00082 2.37806 30 N 2 dz2 Ryd( 3d) 0.00104 2.20791 31 C 3 s Cor( 1s) 2.00000 -10.21893 32 C 3 s Val( 2s) 0.83414 -0.03285 33 C 3 s Ryd( 3s) 0.00097 1.02442 34 C 3 s Ryd( 4s) 0.00008 4.20432 35 C 3 px Val( 2p) 0.90435 0.03672 36 C 3 px Ryd( 3p) 0.00417 1.11425 37 C 3 py Val( 2p) 1.08648 -0.00172 38 C 3 py Ryd( 3p) 0.00590 1.06708 39 C 3 pz Val( 2p) 0.98025 -0.08300 40 C 3 pz Ryd( 3p) 0.00122 0.71173 41 C 3 dxy Ryd( 3d) 0.00089 2.50266 42 C 3 dxz Ryd( 3d) 0.00150 2.05444 43 C 3 dyz Ryd( 3d) 0.00065 2.00608 44 C 3 dx2y2 Ryd( 3d) 0.00108 2.43388 45 C 3 dz2 Ryd( 3d) 0.00060 2.29006 46 C 4 s Cor( 1s) 2.00000 -10.17117 47 C 4 s Val( 2s) 0.95185 -0.06999 48 C 4 s Ryd( 3s) 0.00057 1.23616 49 C 4 s Ryd( 4s) 0.00006 4.09818 50 C 4 px Val( 2p) 1.08084 0.00747 51 C 4 px Ryd( 3p) 0.00315 0.89391 52 C 4 py Val( 2p) 1.16964 -0.02411 53 C 4 py Ryd( 3p) 0.00400 1.10847 54 C 4 pz Val( 2p) 1.08132 -0.08535 55 C 4 pz Ryd( 3p) 0.00127 0.66603 56 C 4 dxy Ryd( 3d) 0.00091 2.37389 57 C 4 dxz Ryd( 3d) 0.00050 2.00226 58 C 4 dyz Ryd( 3d) 0.00039 1.90650 59 C 4 dx2y2 Ryd( 3d) 0.00080 2.40105 60 C 4 dz2 Ryd( 3d) 0.00070 2.21957 61 C 5 s Cor( 1s) 2.00000 -10.17653 62 C 5 s Val( 2s) 0.96180 -0.07139 63 C 5 s Ryd( 3s) 0.00056 1.33513 64 C 5 s Ryd( 4s) 0.00005 3.97360 65 C 5 px Val( 2p) 1.10651 0.00457 66 C 5 px Ryd( 3p) 0.00437 0.87047 67 C 5 py Val( 2p) 1.13493 -0.00657 68 C 5 py Ryd( 3p) 0.00474 0.96412 69 C 5 pz Val( 2p) 0.99905 -0.08043 70 C 5 pz Ryd( 3p) 0.00082 0.66781 71 C 5 dxy Ryd( 3d) 0.00100 2.36053 72 C 5 dxz Ryd( 3d) 0.00060 1.95284 73 C 5 dyz Ryd( 3d) 0.00055 1.93450 74 C 5 dx2y2 Ryd( 3d) 0.00077 2.37897 75 C 5 dz2 Ryd( 3d) 0.00065 2.20410 76 C 6 s Cor( 1s) 2.00000 -10.16672 77 C 6 s Val( 2s) 0.96207 -0.06857 78 C 6 s Ryd( 3s) 0.00042 1.36894 79 C 6 s Ryd( 4s) 0.00004 3.93839 80 C 6 px Val( 2p) 1.18623 -0.01937 81 C 6 px Ryd( 3p) 0.00463 1.12044 82 C 6 py Val( 2p) 1.06107 0.01969 83 C 6 py Ryd( 3p) 0.00408 0.72007 84 C 6 pz Val( 2p) 1.05525 -0.07722 85 C 6 pz Ryd( 3p) 0.00139 0.65119 86 C 6 dxy Ryd( 3d) 0.00081 2.37866 87 C 6 dxz Ryd( 3d) 0.00041 1.88334 88 C 6 dyz Ryd( 3d) 0.00050 2.02125 89 C 6 dx2y2 Ryd( 3d) 0.00095 2.34396 90 C 6 dz2 Ryd( 3d) 0.00070 2.21254 91 C 7 s Cor( 1s) 2.00000 -10.17679 92 C 7 s Val( 2s) 0.96169 -0.07178 93 C 7 s Ryd( 3s) 0.00055 1.33600 94 C 7 s Ryd( 4s) 0.00005 3.97219 95 C 7 px Val( 2p) 1.07113 0.01782 96 C 7 px Ryd( 3p) 0.00406 0.75531 97 C 7 py Val( 2p) 1.17613 -0.02245 98 C 7 py Ryd( 3p) 0.00512 1.09766 99 C 7 pz Val( 2p) 0.99452 -0.07905 100 C 7 pz Ryd( 3p) 0.00075 0.64973 101 C 7 dxy Ryd( 3d) 0.00085 2.35956 102 C 7 dxz Ryd( 3d) 0.00066 2.00724 103 C 7 dyz Ryd( 3d) 0.00039 1.88835 104 C 7 dx2y2 Ryd( 3d) 0.00095 2.36624 105 C 7 dz2 Ryd( 3d) 0.00072 2.20841 106 C 8 s Cor( 1s) 2.00000 -10.17213 107 C 8 s Val( 2s) 0.95098 -0.07016 108 C 8 s Ryd( 3s) 0.00059 1.24002 109 C 8 s Ryd( 4s) 0.00006 4.10442 110 C 8 px Val( 2p) 1.12149 -0.00696 111 C 8 px Ryd( 3p) 0.00311 0.98654 112 C 8 py Val( 2p) 1.12409 -0.00825 113 C 8 py Ryd( 3p) 0.00396 1.00155 114 C 8 pz Val( 2p) 1.08404 -0.08863 115 C 8 pz Ryd( 3p) 0.00106 0.68672 116 C 8 dxy Ryd( 3d) 0.00099 2.37447 117 C 8 dxz Ryd( 3d) 0.00049 1.94903 118 C 8 dyz Ryd( 3d) 0.00043 1.93517 119 C 8 dx2y2 Ryd( 3d) 0.00070 2.41807 120 C 8 dz2 Ryd( 3d) 0.00067 2.22635 121 H 9 s Val( 1s) 0.76892 0.11464 122 H 9 s Ryd( 2s) 0.00090 0.67861 123 H 10 s Val( 1s) 0.76521 0.11791 124 H 10 s Ryd( 2s) 0.00086 0.59020 125 H 11 s Val( 1s) 0.76558 0.12253 126 H 11 s Ryd( 2s) 0.00079 0.58955 127 H 12 s Val( 1s) 0.76532 0.11822 128 H 12 s Ryd( 2s) 0.00086 0.59038 129 H 13 s Val( 1s) 0.76584 0.11630 130 H 13 s Ryd( 2s) 0.00092 0.66579 131 C 14 s Cor( 1s) 1.99999 -10.21315 132 C 14 s Val( 2s) 1.08446 -0.18880 133 C 14 s Ryd( 3s) 0.00093 1.22694 134 C 14 s Ryd( 4s) 0.00003 4.24341 135 C 14 px Val( 2p) 1.20191 -0.09267 136 C 14 px Ryd( 3p) 0.00306 0.77514 137 C 14 py Val( 2p) 0.95315 -0.05056 138 C 14 py Ryd( 3p) 0.00177 0.56231 139 C 14 pz Val( 2p) 1.22335 -0.09072 140 C 14 pz Ryd( 3p) 0.00096 0.63527 141 C 14 dxy Ryd( 3d) 0.00078 2.07035 142 C 14 dxz Ryd( 3d) 0.00054 1.91705 143 C 14 dyz Ryd( 3d) 0.00147 2.04719 144 C 14 dx2y2 Ryd( 3d) 0.00133 2.17605 145 C 14 dz2 Ryd( 3d) 0.00150 2.15290 146 H 15 s Val( 1s) 0.76698 0.08876 147 H 15 s Ryd( 2s) 0.00065 0.66177 148 H 16 s Val( 1s) 0.78277 0.08281 149 H 16 s Ryd( 2s) 0.00247 0.67222 150 H 17 s Val( 1s) 0.77028 0.09008 151 H 17 s Ryd( 2s) 0.00159 0.68432 152 C 18 s Cor( 1s) 1.99999 -10.17773 153 C 18 s Val( 2s) 1.11738 -0.19067 154 C 18 s Ryd( 3s) 0.00040 1.28732 155 C 18 s Ryd( 4s) 0.00003 4.21682 156 C 18 px Val( 2p) 1.23462 -0.07982 157 C 18 px Ryd( 3p) 0.00111 0.65541 158 C 18 py Val( 2p) 1.21198 -0.07757 159 C 18 py Ryd( 3p) 0.00121 0.64840 160 C 18 pz Val( 2p) 1.12707 -0.06221 161 C 18 pz Ryd( 3p) 0.00088 0.57469 162 C 18 dxy Ryd( 3d) 0.00141 2.16630 163 C 18 dxz Ryd( 3d) 0.00080 2.03278 164 C 18 dyz Ryd( 3d) 0.00101 2.12624 165 C 18 dx2y2 Ryd( 3d) 0.00033 1.88721 166 C 18 dz2 Ryd( 3d) 0.00059 2.01246 167 H 19 s Val( 1s) 0.76552 0.09570 168 H 19 s Ryd( 2s) 0.00101 0.65780 169 H 20 s Val( 1s) 0.76086 0.10733 170 H 20 s Ryd( 2s) 0.00089 0.70408 171 H 21 s Val( 1s) 0.76969 0.09772 172 H 21 s Ryd( 2s) 0.00086 0.67583 173 H 22 s Val( 1s) 0.76565 0.09391 174 H 22 s Ryd( 2s) 0.00132 0.66527 175 H 23 s Val( 1s) 0.76570 0.09942 176 H 23 s Ryd( 2s) 0.00171 0.71366 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.25513 1.99999 4.23937 0.01576 6.25513 N 2 -0.45419 2.00000 5.44195 0.01224 7.45419 C 3 0.17772 2.00000 3.80522 0.01706 5.82228 C 4 -0.29599 2.00000 4.28364 0.01235 6.29599 C 5 -0.21640 2.00000 4.20229 0.01411 6.21640 C 6 -0.27855 2.00000 4.26461 0.01394 6.27855 C 7 -0.21758 2.00000 4.20347 0.01411 6.21758 C 8 -0.29268 2.00000 4.28060 0.01208 6.29268 H 9 0.23017 0.00000 0.76892 0.00090 0.76983 H 10 0.23393 0.00000 0.76521 0.00086 0.76607 H 11 0.23363 0.00000 0.76558 0.00079 0.76637 H 12 0.23382 0.00000 0.76532 0.00086 0.76618 H 13 0.23324 0.00000 0.76584 0.00092 0.76676 C 14 -0.47523 1.99999 4.46286 0.01238 6.47523 H 15 0.23236 0.00000 0.76698 0.00065 0.76764 H 16 0.21476 0.00000 0.78277 0.00247 0.78524 H 17 0.22813 0.00000 0.77028 0.00159 0.77187 C 18 -0.69882 1.99999 4.69105 0.00777 6.69882 H 19 0.23347 0.00000 0.76552 0.00101 0.76653 H 20 0.23825 0.00000 0.76086 0.00089 0.76175 H 21 0.22946 0.00000 0.76969 0.00086 0.77054 H 22 0.23303 0.00000 0.76565 0.00132 0.76697 H 23 0.23259 0.00000 0.76570 0.00171 0.76741 ==================================================================== * Total * 0.00000 19.99996 53.85340 0.14664 74.00000 Natural Population --------------------------------------------------------- Core 19.99996 ( 99.9998% of 20) Valence 53.85340 ( 99.7285% of 54) Natural Minimal Basis 73.85336 ( 99.8018% of 74) Natural Rydberg Basis 0.14664 ( 0.1982% of 74) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.02)2p( 3.22)3p( 0.01)3d( 0.01) N 2 [core]2s( 1.18)2p( 4.26)3p( 0.01) C 3 [core]2s( 0.83)2p( 2.97)3p( 0.01) C 4 [core]2s( 0.95)2p( 3.33)3p( 0.01) C 5 [core]2s( 0.96)2p( 3.24)3p( 0.01) C 6 [core]2s( 0.96)2p( 3.30)3p( 0.01) C 7 [core]2s( 0.96)2p( 3.24)3p( 0.01) C 8 [core]2s( 0.95)2p( 3.33)3p( 0.01) H 9 1s( 0.77) H 10 1s( 0.77) H 11 1s( 0.77) H 12 1s( 0.77) H 13 1s( 0.77) C 14 [core]2s( 1.08)2p( 3.38)3p( 0.01)3d( 0.01) H 15 1s( 0.77) H 16 1s( 0.78) H 17 1s( 0.77) C 18 [core]2s( 1.12)2p( 3.57) H 19 1s( 0.77) H 20 1s( 0.76) H 21 1s( 0.77) H 22 1s( 0.77) H 23 1s( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 70.78823 3.21177 10 24 0 3 3 3 2 2 1.81 70.78823 3.21177 10 24 0 3 3 3 3 2 1.80 70.78823 3.21177 10 24 0 3 3 3 4 2 1.79 70.78823 3.21177 10 24 0 3 3 3 5 2 1.74 70.60165 3.39835 10 23 0 4 3 3 6 2 1.72 71.24256 2.75744 10 24 0 3 2 3 7 2 1.71 71.87541 2.12459 10 25 0 2 1 3 8 2 1.67 71.87541 2.12459 10 25 0 2 1 3 9 2 1.63 72.42148 1.57852 10 26 0 1 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 19.99996 (100.000% of 20) Valence Lewis 52.42152 ( 97.077% of 54) ================== ============================= Total Lewis 72.42148 ( 97.867% of 74) ----------------------------------------------------- Valence non-Lewis 1.48023 ( 2.000% of 74) Rydberg non-Lewis 0.09829 ( 0.133% of 74) ================== ============================= Total non-Lewis 1.57852 ( 2.133% of 74) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) N 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 1) C 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 1) C 18 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.74709) LP ( 1) N 2 s( 2.35%)p41.61( 97.64%)d 0.01( 0.01%) 0.0000 0.1532 -0.0025 0.0002 0.0615 -0.0014 0.1625 -0.0028 -0.9727 0.0084 0.0001 -0.0035 0.0036 0.0009 -0.0107 12. (1.98553) BD ( 1) C 1- N 2 ( 37.97%) 0.6162* C 1 s( 23.54%)p 3.24( 76.33%)d 0.01( 0.13%) 0.0000 0.4847 -0.0219 -0.0015 0.6000 0.0141 0.6278 0.0281 0.0883 -0.0195 0.0310 0.0040 0.0037 -0.0020 -0.0183 ( 62.03%) 0.7876* N 2 s( 31.89%)p 2.13( 68.06%)d 0.00( 0.05%) 0.0000 0.5647 0.0038 0.0000 -0.5565 -0.0051 -0.6070 0.0044 -0.0476 -0.0070 0.0153 -0.0021 -0.0020 -0.0020 -0.0167 13. (1.99218) BD ( 1) C 1- C 18 ( 50.17%) 0.7083* C 1 s( 28.47%)p 2.51( 71.48%)d 0.00( 0.05%) 0.0000 0.5335 -0.0091 -0.0020 -0.1854 -0.0166 -0.3392 -0.0135 0.7516 0.0057 0.0023 -0.0083 -0.0141 -0.0020 0.0151 ( 49.83%) 0.7059* C 18 s( 27.95%)p 2.58( 71.99%)d 0.00( 0.05%) 0.0000 0.5286 -0.0106 -0.0032 0.2096 -0.0009 0.3600 0.0011 -0.7391 -0.0076 0.0043 -0.0088 -0.0150 -0.0025 0.0148 14. (1.98292) BD ( 1) C 1- H 22 ( 61.82%) 0.7863* C 1 s( 23.79%)p 3.20( 76.12%)d 0.00( 0.09%) 0.0000 0.4876 0.0089 0.0015 -0.7104 0.0167 0.3543 -0.0171 -0.3610 -0.0097 -0.0186 0.0179 -0.0088 0.0120 -0.0070 ( 38.18%) 0.6179* H 22 s(100.00%) 1.0000 0.0025 15. (1.98222) BD ( 1) C 1- H 23 ( 61.95%) 0.7871* C 1 s( 24.25%)p 3.12( 75.66%)d 0.00( 0.09%) 0.0000 0.4923 0.0110 0.0013 0.3129 -0.0204 -0.6020 0.0167 -0.5437 -0.0076 -0.0135 -0.0116 0.0229 -0.0082 0.0032 ( 38.05%) 0.6169* H 23 s(100.00%) 1.0000 0.0036 16. (1.98502) BD ( 1) N 2- C 3 ( 61.12%) 0.7818* N 2 s( 35.07%)p 1.85( 64.86%)d 0.00( 0.07%) 0.0000 0.5922 -0.0038 0.0000 0.7785 0.0062 -0.1717 -0.0004 0.1139 -0.0046 -0.0084 0.0122 -0.0008 0.0163 -0.0155 ( 38.88%) 0.6235* C 3 s( 29.66%)p 2.37( 70.24%)d 0.00( 0.10%) 0.0000 0.5443 -0.0201 -0.0009 -0.8131 -0.0191 0.1682 0.0061 -0.1119 -0.0104 -0.0103 0.0072 -0.0007 0.0235 -0.0169 17. (1.98795) BD ( 1) N 2- C 14 ( 61.70%) 0.7855* N 2 s( 30.61%)p 2.27( 69.34%)d 0.00( 0.06%) 0.0000 0.5532 -0.0010 0.0002 -0.2823 -0.0076 0.7584 0.0053 0.1961 -0.0049 -0.0092 -0.0033 0.0149 -0.0101 -0.0122 ( 38.30%) 0.6189* C 14 s( 24.75%)p 3.03( 75.11%)d 0.01( 0.14%) 0.0000 0.4969 -0.0247 -0.0025 0.3091 0.0033 -0.7886 -0.0297 -0.1802 -0.0188 -0.0193 -0.0042 0.0131 -0.0228 -0.0171 18. (1.97462) BD ( 1) C 3- C 4 ( 51.14%) 0.7151* C 3 s( 35.03%)p 1.85( 64.92%)d 0.00( 0.05%) 0.0000 0.5919 0.0054 0.0002 0.4949 -0.0149 0.6053 0.0025 0.1940 -0.0014 0.0161 0.0059 0.0073 -0.0044 -0.0109 ( 48.86%) 0.6990* C 4 s( 34.50%)p 1.90( 65.43%)d 0.00( 0.07%) 0.0000 0.5873 -0.0052 0.0024 -0.5439 -0.0179 -0.5658 0.0045 -0.1947 -0.0029 0.0192 0.0079 0.0088 -0.0018 -0.0141 19. (1.63485) BD ( 2) C 3- C 4 ( 45.70%) 0.6760* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0031 0.0052 0.0002 -0.1680 0.0059 -0.1764 0.0012 0.9696 -0.0074 -0.0046 0.0166 0.0069 -0.0007 0.0077 ( 54.30%) 0.7369* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0013 0.0013 0.0002 -0.1536 0.0012 -0.1849 0.0026 0.9705 -0.0082 0.0030 -0.0015 -0.0166 -0.0029 -0.0063 20. (1.97479) BD ( 1) C 3- C 8 ( 51.12%) 0.7150* C 3 s( 35.20%)p 1.84( 64.75%)d 0.00( 0.05%) 0.0000 0.5933 0.0060 0.0002 0.2538 -0.0142 -0.7574 0.0035 -0.0957 -0.0029 -0.0100 -0.0007 0.0048 -0.0145 -0.0122 ( 48.88%) 0.6991* C 8 s( 34.50%)p 1.90( 65.43%)d 0.00( 0.07%) 0.0000 0.5873 -0.0051 0.0024 -0.3183 -0.0184 0.7390 0.0029 0.0803 -0.0038 -0.0143 -0.0005 0.0053 -0.0148 -0.0159 21. (1.97906) BD ( 1) C 4- C 5 ( 50.40%) 0.7099* C 4 s( 36.37%)p 1.75( 63.58%)d 0.00( 0.06%) 0.0000 0.6029 -0.0111 0.0003 0.7763 0.0223 -0.1527 0.0250 0.0930 0.0084 -0.0098 0.0047 0.0005 0.0158 -0.0149 ( 49.60%) 0.7043* C 5 s( 35.57%)p 1.81( 64.36%)d 0.00( 0.07%) 0.0000 0.5963 -0.0092 0.0003 -0.7780 -0.0111 0.1707 0.0335 -0.0890 0.0046 -0.0060 0.0060 0.0007 0.0186 -0.0152 22. (1.98073) BD ( 1) C 4- H 13 ( 61.71%) 0.7856* C 4 s( 29.05%)p 2.44( 70.87%)d 0.00( 0.07%) 0.0000 0.5388 0.0131 -0.0022 -0.2763 0.0146 0.7880 -0.0052 0.1056 0.0012 -0.0137 -0.0011 0.0064 -0.0171 -0.0150 ( 38.29%) 0.6188* H 13 s(100.00%) 1.0000 0.0010 23. (1.98097) BD ( 1) C 5- C 6 ( 50.23%) 0.7087* C 5 s( 35.78%)p 1.79( 64.16%)d 0.00( 0.06%) 0.0000 0.5981 -0.0074 0.0010 0.3077 0.0350 -0.7329 -0.0043 -0.0926 0.0047 -0.0120 -0.0005 0.0059 -0.0150 -0.0147 ( 49.77%) 0.7055* C 6 s( 35.19%)p 1.84( 64.74%)d 0.00( 0.07%) 0.0000 0.5932 -0.0081 0.0003 -0.2554 0.0237 0.7558 0.0277 0.0977 0.0088 -0.0146 -0.0005 0.0053 -0.0132 -0.0153 24. (1.67993) BD ( 2) C 5- C 6 ( 47.50%) 0.6892* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0011 -0.0001 0.0000 -0.1508 0.0021 -0.1851 0.0022 0.9708 -0.0124 0.0034 -0.0011 -0.0190 -0.0034 -0.0069 ( 52.50%) 0.7246* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0010 -0.0001 0.0000 -0.1529 0.0025 -0.1780 0.0029 0.9717 -0.0156 0.0010 -0.0153 0.0116 0.0046 -0.0003 25. (1.98275) BD ( 1) C 5- H 12 ( 61.77%) 0.7860* C 5 s( 28.59%)p 2.50( 71.33%)d 0.00( 0.08%) 0.0000 0.5345 0.0136 -0.0011 0.5245 -0.0086 0.6305 -0.0128 0.2011 -0.0039 0.0209 0.0074 0.0091 -0.0043 -0.0132 ( 38.23%) 0.6183* H 12 s(100.00%) 1.0000 0.0013 26. (1.98086) BD ( 1) C 6- C 7 ( 49.75%) 0.7054* C 6 s( 35.13%)p 1.85( 64.81%)d 0.00( 0.06%) 0.0000 0.5926 -0.0080 0.0003 -0.4931 0.0128 -0.6064 -0.0349 -0.1892 -0.0043 0.0185 0.0074 0.0078 -0.0004 -0.0139 ( 50.25%) 0.7088* C 7 s( 35.73%)p 1.80( 64.21%)d 0.00( 0.06%) 0.0000 0.5977 -0.0073 0.0011 0.5343 0.0341 0.5674 -0.0097 0.1826 0.0036 0.0178 0.0066 0.0080 -0.0035 -0.0134 27. (1.98376) BD ( 1) C 6- H 11 ( 61.79%) 0.7860* C 6 s( 29.61%)p 2.37( 70.32%)d 0.00( 0.07%) 0.0000 0.5440 0.0130 -0.0006 0.8165 -0.0126 -0.1633 0.0026 0.0980 -0.0016 -0.0086 0.0058 -0.0002 0.0202 -0.0147 ( 38.21%) 0.6182* H 11 s(100.00%) 1.0000 0.0013 28. (1.97893) BD ( 1) C 7- C 8 ( 49.58%) 0.7042* C 7 s( 35.62%)p 1.81( 64.32%)d 0.00( 0.07%) 0.0000 0.5967 -0.0093 0.0002 -0.7830 -0.0218 0.1401 -0.0269 -0.0954 -0.0083 -0.0093 0.0051 0.0005 0.0174 -0.0154 ( 50.42%) 0.7100* C 8 s( 36.45%)p 1.74( 63.49%)d 0.00( 0.06%) 0.0000 0.6037 -0.0113 0.0002 0.7754 0.0127 -0.1554 -0.0321 0.0913 -0.0034 -0.0045 0.0060 0.0009 0.0178 -0.0147 29. (1.72160) BD ( 2) C 7- C 8 ( 46.66%) 0.6831* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0004 0.0002 -0.0001 -0.1497 0.0020 -0.1719 0.0017 0.9734 -0.0120 0.0014 -0.0173 0.0115 0.0047 -0.0010 ( 53.34%) 0.7303* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0013 0.0019 0.0003 -0.1499 0.0022 -0.1714 0.0018 0.9735 -0.0090 -0.0038 0.0161 0.0057 -0.0013 0.0065 30. (1.98271) BD ( 1) C 7- H 10 ( 61.78%) 0.7860* C 7 s( 28.58%)p 2.50( 71.34%)d 0.00( 0.08%) 0.0000 0.5344 0.0136 -0.0011 0.2769 -0.0035 -0.7919 0.0154 -0.0970 0.0021 -0.0138 -0.0010 0.0057 -0.0179 -0.0150 ( 38.22%) 0.6183* H 10 s(100.00%) 1.0000 0.0013 31. (1.98066) BD ( 1) C 8- H 9 ( 61.57%) 0.7847* C 8 s( 28.97%)p 2.45( 70.96%)d 0.00( 0.07%) 0.0000 0.5380 0.0132 -0.0021 -0.5230 0.0160 -0.6315 -0.0001 -0.1925 0.0008 0.0206 0.0067 0.0083 -0.0042 -0.0138 ( 38.43%) 0.6199* H 9 s(100.00%) 1.0000 0.0011 32. (1.99056) BD ( 1) C 14- H 15 ( 61.64%) 0.7851* C 14 s( 24.88%)p 3.02( 75.03%)d 0.00( 0.09%) 0.0000 0.4988 0.0007 0.0009 -0.8459 0.0111 0.0236 0.0156 -0.1841 0.0041 0.0007 0.0116 -0.0002 0.0248 -0.0130 ( 38.36%) 0.6193* H 15 s(100.00%) 1.0000 0.0007 33. (1.99322) BD ( 1) C 14- H 16 ( 61.46%) 0.7840* C 14 s( 25.32%)p 2.95( 74.60%)d 0.00( 0.09%) 0.0000 0.5031 0.0079 0.0003 0.1187 -0.0141 0.1710 0.0093 0.8381 -0.0024 0.0017 0.0060 0.0109 0.0003 0.0269 ( 38.54%) 0.6208* H 16 s(100.00%) 1.0000 0.0065 34. (1.99065) BD ( 1) C 14- H 17 ( 61.80%) 0.7861* C 14 s( 25.11%)p 2.98( 74.81%)d 0.00( 0.09%) 0.0000 0.5010 0.0052 0.0004 0.4157 -0.0188 0.5873 0.0031 -0.4795 0.0007 0.0165 -0.0133 -0.0202 -0.0052 -0.0012 ( 38.20%) 0.6180* H 17 s(100.00%) 1.0000 0.0037 35. (1.98694) BD ( 1) C 18- H 19 ( 61.64%) 0.7851* C 18 s( 23.87%)p 3.19( 76.04%)d 0.00( 0.09%) 0.0000 0.4886 0.0019 0.0010 -0.5879 0.0015 -0.6315 -0.0005 -0.1254 0.0125 0.0249 0.0061 0.0064 -0.0015 -0.0130 ( 38.36%) 0.6194* H 19 s(100.00%) 1.0000 0.0007 36. (1.99026) BD ( 1) C 18- H 20 ( 62.00%) 0.7874* C 18 s( 24.25%)p 3.12( 75.67%)d 0.00( 0.09%) 0.0000 0.4924 0.0032 0.0010 0.7004 -0.0101 -0.3471 -0.0029 0.3813 0.0101 -0.0162 0.0172 -0.0089 0.0131 -0.0067 ( 38.00%) 0.6164* H 20 s(100.00%) 1.0000 0.0011 37. (1.99076) BD ( 1) C 18- H 21 ( 61.55%) 0.7845* C 18 s( 23.92%)p 3.18( 75.99%)d 0.00( 0.09%) 0.0000 0.4891 0.0027 0.0009 -0.3443 -0.0006 0.5914 -0.0115 0.5398 0.0087 -0.0139 -0.0125 0.0210 -0.0086 0.0014 ( 38.45%) 0.6201* H 21 s(100.00%) 1.0000 0.0007 ---------------- non-Lewis ---------------------------------------------------- 38. (0.02454) BD*( 1) C 1- N 2 ( 62.03%) 0.7876* C 1 s( 23.54%)p 3.24( 76.33%)d 0.01( 0.13%) 0.0000 0.4847 -0.0219 -0.0015 0.6000 0.0141 0.6278 0.0281 0.0883 -0.0195 0.0310 0.0040 0.0037 -0.0020 -0.0183 ( 37.97%) -0.6162* N 2 s( 31.89%)p 2.13( 68.06%)d 0.00( 0.05%) 0.0000 0.5647 0.0038 0.0000 -0.5565 -0.0051 -0.6070 0.0044 -0.0476 -0.0070 0.0153 -0.0021 -0.0020 -0.0020 -0.0167 39. (0.02308) BD*( 1) C 1- C 18 ( 49.83%) 0.7059* C 1 s( 28.47%)p 2.51( 71.48%)d 0.00( 0.05%) 0.0000 0.5335 -0.0091 -0.0020 -0.1854 -0.0166 -0.3392 -0.0135 0.7516 0.0057 0.0023 -0.0083 -0.0141 -0.0020 0.0151 ( 50.17%) -0.7083* C 18 s( 27.95%)p 2.58( 71.99%)d 0.00( 0.05%) 0.0000 0.5286 -0.0106 -0.0032 0.2096 -0.0009 0.3600 0.0011 -0.7391 -0.0076 0.0043 -0.0088 -0.0150 -0.0025 0.0148 40. (0.01383) BD*( 1) C 1- H 22 ( 38.18%) 0.6179* C 1 s( 23.79%)p 3.20( 76.12%)d 0.00( 0.09%) 0.0000 -0.4876 -0.0089 -0.0015 0.7104 -0.0167 -0.3543 0.0171 0.3610 0.0097 0.0186 -0.0179 0.0088 -0.0120 0.0070 ( 61.82%) -0.7863* H 22 s(100.00%) -1.0000 -0.0025 41. (0.01840) BD*( 1) C 1- H 23 ( 38.05%) 0.6169* C 1 s( 24.25%)p 3.12( 75.66%)d 0.00( 0.09%) 0.0000 -0.4923 -0.0110 -0.0013 -0.3129 0.0204 0.6020 -0.0167 0.5437 0.0076 0.0135 0.0116 -0.0229 0.0082 -0.0032 ( 61.95%) -0.7871* H 23 s(100.00%) -1.0000 -0.0036 42. (0.02998) BD*( 1) N 2- C 3 ( 38.88%) 0.6235* N 2 s( 35.07%)p 1.85( 64.86%)d 0.00( 0.07%) 0.0000 -0.5922 0.0038 0.0000 -0.7785 -0.0062 0.1717 0.0004 -0.1139 0.0046 0.0084 -0.0122 0.0008 -0.0163 0.0155 ( 61.12%) -0.7818* C 3 s( 29.66%)p 2.37( 70.24%)d 0.00( 0.10%) 0.0000 -0.5443 0.0201 0.0009 0.8131 0.0191 -0.1682 -0.0061 0.1119 0.0104 0.0103 -0.0072 0.0007 -0.0235 0.0169 43. (0.01372) BD*( 1) N 2- C 14 ( 38.30%) 0.6189* N 2 s( 30.61%)p 2.27( 69.34%)d 0.00( 0.06%) 0.0000 -0.5532 0.0010 -0.0002 0.2823 0.0076 -0.7584 -0.0053 -0.1961 0.0049 0.0092 0.0033 -0.0149 0.0101 0.0122 ( 61.70%) -0.7855* C 14 s( 24.75%)p 3.03( 75.11%)d 0.01( 0.14%) 0.0000 -0.4969 0.0247 0.0025 -0.3091 -0.0033 0.7886 0.0297 0.1802 0.0188 0.0193 0.0042 -0.0131 0.0228 0.0171 44. (0.02068) BD*( 1) C 3- C 4 ( 48.86%) 0.6990* C 3 s( 35.03%)p 1.85( 64.92%)d 0.00( 0.05%) 0.0000 -0.5919 -0.0054 -0.0002 -0.4949 0.0149 -0.6053 -0.0025 -0.1940 0.0014 -0.0161 -0.0059 -0.0073 0.0044 0.0109 ( 51.14%) -0.7151* C 4 s( 34.50%)p 1.90( 65.43%)d 0.00( 0.07%) 0.0000 -0.5873 0.0052 -0.0024 0.5439 0.0179 0.5658 -0.0045 0.1947 0.0029 -0.0192 -0.0079 -0.0088 0.0018 0.0141 45. (0.42517) BD*( 2) C 3- C 4 ( 54.30%) 0.7369* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0031 0.0052 0.0002 -0.1680 0.0059 -0.1764 0.0012 0.9696 -0.0074 -0.0046 0.0166 0.0069 -0.0007 0.0077 ( 45.70%) -0.6760* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0013 0.0013 0.0002 -0.1536 0.0012 -0.1849 0.0026 0.9705 -0.0082 0.0030 -0.0015 -0.0166 -0.0029 -0.0063 46. (0.02111) BD*( 1) C 3- C 8 ( 48.88%) 0.6991* C 3 s( 35.20%)p 1.84( 64.75%)d 0.00( 0.05%) 0.0000 -0.5933 -0.0060 -0.0002 -0.2538 0.0142 0.7574 -0.0035 0.0957 0.0029 0.0100 0.0007 -0.0048 0.0145 0.0122 ( 51.12%) -0.7150* C 8 s( 34.50%)p 1.90( 65.43%)d 0.00( 0.07%) 0.0000 -0.5873 0.0051 -0.0024 0.3183 0.0184 -0.7390 -0.0029 -0.0803 0.0038 0.0143 0.0005 -0.0053 0.0148 0.0159 47. (0.01269) BD*( 1) C 4- C 5 ( 49.60%) 0.7043* C 4 s( 36.37%)p 1.75( 63.58%)d 0.00( 0.06%) 0.0000 0.6029 -0.0111 0.0003 0.7763 0.0223 -0.1527 0.0250 0.0930 0.0084 -0.0098 0.0047 0.0005 0.0158 -0.0149 ( 50.40%) -0.7099* C 5 s( 35.57%)p 1.81( 64.36%)d 0.00( 0.07%) 0.0000 0.5963 -0.0092 0.0003 -0.7780 -0.0111 0.1707 0.0335 -0.0890 0.0046 -0.0060 0.0060 0.0007 0.0186 -0.0152 48. (0.01208) BD*( 1) C 4- H 13 ( 38.29%) 0.6188* C 4 s( 29.05%)p 2.44( 70.87%)d 0.00( 0.07%) 0.0000 -0.5388 -0.0131 0.0022 0.2763 -0.0146 -0.7880 0.0052 -0.1056 -0.0012 0.0137 0.0011 -0.0064 0.0171 0.0150 ( 61.71%) -0.7856* H 13 s(100.00%) -1.0000 -0.0010 49. (0.01468) BD*( 1) C 5- C 6 ( 49.77%) 0.7055* C 5 s( 35.78%)p 1.79( 64.16%)d 0.00( 0.06%) 0.0000 0.5981 -0.0074 0.0010 0.3077 0.0350 -0.7329 -0.0043 -0.0926 0.0047 -0.0120 -0.0005 0.0059 -0.0150 -0.0147 ( 50.23%) -0.7087* C 6 s( 35.19%)p 1.84( 64.74%)d 0.00( 0.07%) 0.0000 0.5932 -0.0081 0.0003 -0.2554 0.0237 0.7558 0.0277 0.0977 0.0088 -0.0146 -0.0005 0.0053 -0.0132 -0.0153 50. (0.36139) BD*( 2) C 5- C 6 ( 52.50%) 0.7246* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0011 -0.0001 0.0000 -0.1508 0.0021 -0.1851 0.0022 0.9708 -0.0124 0.0034 -0.0011 -0.0190 -0.0034 -0.0069 ( 47.50%) -0.6892* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0010 -0.0001 0.0000 -0.1529 0.0025 -0.1780 0.0029 0.9717 -0.0156 0.0010 -0.0153 0.0116 0.0046 -0.0003 51. (0.01193) BD*( 1) C 5- H 12 ( 38.23%) 0.6183* C 5 s( 28.59%)p 2.50( 71.33%)d 0.00( 0.08%) 0.0000 -0.5345 -0.0136 0.0011 -0.5245 0.0086 -0.6305 0.0128 -0.2011 0.0039 -0.0209 -0.0074 -0.0091 0.0043 0.0132 ( 61.77%) -0.7860* H 12 s(100.00%) -1.0000 -0.0013 52. (0.01475) BD*( 1) C 6- C 7 ( 50.25%) 0.7088* C 6 s( 35.13%)p 1.85( 64.81%)d 0.00( 0.06%) 0.0000 -0.5926 0.0080 -0.0003 0.4931 -0.0128 0.6064 0.0349 0.1892 0.0043 -0.0185 -0.0074 -0.0078 0.0004 0.0139 ( 49.75%) -0.7054* C 7 s( 35.73%)p 1.80( 64.21%)d 0.00( 0.06%) 0.0000 -0.5977 0.0073 -0.0011 -0.5343 -0.0341 -0.5674 0.0097 -0.1826 -0.0036 -0.0178 -0.0066 -0.0080 0.0035 0.0134 53. (0.01219) BD*( 1) C 6- H 11 ( 38.21%) 0.6182* C 6 s( 29.61%)p 2.37( 70.32%)d 0.00( 0.07%) 0.0000 -0.5440 -0.0130 0.0006 -0.8165 0.0126 0.1633 -0.0026 -0.0980 0.0016 0.0086 -0.0058 0.0002 -0.0202 0.0147 ( 61.79%) -0.7860* H 11 s(100.00%) -1.0000 -0.0013 54. (0.01270) BD*( 1) C 7- C 8 ( 50.42%) 0.7100* C 7 s( 35.62%)p 1.81( 64.32%)d 0.00( 0.07%) 0.0000 -0.5967 0.0093 -0.0002 0.7830 0.0218 -0.1401 0.0269 0.0954 0.0083 0.0093 -0.0051 -0.0005 -0.0174 0.0154 ( 49.58%) -0.7042* C 8 s( 36.45%)p 1.74( 63.49%)d 0.00( 0.06%) 0.0000 -0.6037 0.0113 -0.0002 -0.7754 -0.0127 0.1554 0.0321 -0.0913 0.0034 0.0045 -0.0060 -0.0009 -0.0178 0.0147 55. (0.34802) BD*( 2) C 7- C 8 ( 53.34%) 0.7303* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0004 -0.0002 0.0001 0.1497 -0.0020 0.1719 -0.0017 -0.9734 0.0120 -0.0014 0.0173 -0.0115 -0.0047 0.0010 ( 46.66%) -0.6831* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 -0.0013 -0.0019 -0.0003 0.1499 -0.0022 0.1714 -0.0018 -0.9735 0.0090 0.0038 -0.0161 -0.0057 0.0013 -0.0065 56. (0.01188) BD*( 1) C 7- H 10 ( 38.22%) 0.6183* C 7 s( 28.58%)p 2.50( 71.34%)d 0.00( 0.08%) 0.0000 -0.5344 -0.0136 0.0011 -0.2769 0.0035 0.7919 -0.0154 0.0970 -0.0021 0.0138 0.0010 -0.0057 0.0179 0.0150 ( 61.78%) -0.7860* H 10 s(100.00%) -1.0000 -0.0013 57. (0.01265) BD*( 1) C 8- H 9 ( 38.43%) 0.6199* C 8 s( 28.97%)p 2.45( 70.96%)d 0.00( 0.07%) 0.0000 -0.5380 -0.0132 0.0021 0.5230 -0.0160 0.6315 0.0001 0.1925 -0.0008 -0.0206 -0.0067 -0.0083 0.0042 0.0138 ( 61.57%) -0.7847* H 9 s(100.00%) -1.0000 -0.0011 58. (0.00566) BD*( 1) C 14- H 15 ( 38.36%) 0.6193* C 14 s( 24.88%)p 3.02( 75.03%)d 0.00( 0.09%) 0.0000 -0.4988 -0.0007 -0.0009 0.8459 -0.0111 -0.0236 -0.0156 0.1841 -0.0041 -0.0007 -0.0116 0.0002 -0.0248 0.0130 ( 61.64%) -0.7851* H 15 s(100.00%) -1.0000 -0.0007 59. (0.02366) BD*( 1) C 14- H 16 ( 38.54%) 0.6208* C 14 s( 25.32%)p 2.95( 74.60%)d 0.00( 0.09%) 0.0000 -0.5031 -0.0079 -0.0003 -0.1187 0.0141 -0.1710 -0.0093 -0.8381 0.0024 -0.0017 -0.0060 -0.0109 -0.0003 -0.0269 ( 61.46%) -0.7840* H 16 s(100.00%) -1.0000 -0.0065 60. (0.01599) BD*( 1) C 14- H 17 ( 38.20%) 0.6180* C 14 s( 25.11%)p 2.98( 74.81%)d 0.00( 0.09%) 0.0000 -0.5010 -0.0052 -0.0004 -0.4157 0.0188 -0.5873 -0.0031 0.4795 -0.0007 -0.0165 0.0133 0.0202 0.0052 0.0012 ( 61.80%) -0.7861* H 17 s(100.00%) -1.0000 -0.0037 61. (0.00540) BD*( 1) C 18- H 19 ( 38.36%) 0.6194* C 18 s( 23.87%)p 3.19( 76.04%)d 0.00( 0.09%) 0.0000 -0.4886 -0.0019 -0.0010 0.5879 -0.0015 0.6315 0.0005 0.1254 -0.0125 -0.0249 -0.0061 -0.0064 0.0015 0.0130 ( 61.64%) -0.7851* H 19 s(100.00%) -1.0000 -0.0007 62. (0.00733) BD*( 1) C 18- H 20 ( 38.00%) 0.6164* C 18 s( 24.25%)p 3.12( 75.67%)d 0.00( 0.09%) 0.0000 -0.4924 -0.0032 -0.0010 -0.7004 0.0101 0.3471 0.0029 -0.3813 -0.0101 0.0162 -0.0172 0.0089 -0.0131 0.0067 ( 62.00%) -0.7874* H 20 s(100.00%) -1.0000 -0.0011 63. (0.00673) BD*( 1) C 18- H 21 ( 38.45%) 0.6201* C 18 s( 23.92%)p 3.18( 75.99%)d 0.00( 0.09%) 0.0000 -0.4891 -0.0027 -0.0009 0.3443 0.0006 -0.5914 0.0115 -0.5398 -0.0087 0.0139 0.0125 -0.0210 0.0086 -0.0014 ( 61.55%) -0.7845* H 21 s(100.00%) -1.0000 -0.0007 64. (0.00442) RY ( 1) C 1 s( 0.01%)p99.99( 93.75%)d99.99( 6.24%) 0.0000 0.0055 0.0104 0.0006 0.0331 0.7506 -0.0272 -0.6044 -0.0005 -0.0838 -0.0304 0.1569 -0.0990 0.1606 -0.0349 65. (0.00209) RY ( 2) C 1 s( 0.84%)p59.30( 50.07%)d58.13( 49.08%) 0.0000 -0.0005 0.0916 -0.0075 -0.0134 0.4320 -0.0112 0.5529 0.0249 0.0864 -0.2104 0.3974 0.5276 0.0206 0.0992 66. (0.00094) RY ( 3) C 1 s( 19.31%)p 3.37( 65.01%)d 0.81( 15.68%) 0.0000 0.0141 0.4390 -0.0135 0.0321 -0.2613 0.0328 -0.3728 0.0021 0.6639 -0.2450 0.1724 0.1535 0.0581 0.2004 67. (0.00076) RY ( 4) C 1 s( 40.31%)p 1.17( 47.33%)d 0.31( 12.36%) 0.0000 -0.0065 0.6274 -0.0971 0.0037 -0.2280 0.0019 -0.1329 0.0182 -0.6351 0.1300 0.2381 0.1964 0.0962 -0.0462 68. (0.00028) RY ( 5) C 1 s( 13.16%)p 0.90( 11.79%)d 5.70( 75.06%) 0.0000 0.0017 0.3565 -0.0667 0.0147 0.1910 0.0158 0.2535 0.0020 -0.1290 -0.3664 -0.3685 -0.4353 0.1076 0.5286 69. (0.00026) RY ( 6) C 1 s( 0.10%)p 5.94( 0.58%)d99.99( 99.32%) 0.0000 -0.0009 0.0293 0.0106 0.0127 -0.0363 -0.0066 0.0466 -0.0003 -0.0457 -0.2431 0.5611 -0.4936 -0.6048 -0.0998 70. (0.00008) RY ( 7) C 1 s( 32.47%)p 0.55( 17.83%)d 1.53( 49.71%) 71. (0.00003) RY ( 8) C 1 s( 11.28%)p 0.47( 5.27%)d 7.40( 83.44%) 72. (0.00001) RY ( 9) C 1 s( 23.83%)p 0.01( 0.28%)d 3.18( 75.88%) 73. (0.00000) RY (10) C 1 s( 58.63%)p 0.15( 8.51%)d 0.56( 32.86%) 74. (0.00532) RY ( 1) N 2 s( 1.06%)p92.67( 98.39%)d 0.51( 0.54%) 0.0000 0.0108 0.1024 -0.0030 -0.0017 -0.0176 -0.0023 -0.1790 0.0093 0.9754 0.0089 -0.0327 -0.0144 -0.0081 0.0634 75. (0.00168) RY ( 2) N 2 s( 0.18%)p99.99( 82.52%)d96.51( 17.30%) 0.0000 -0.0029 0.0422 -0.0010 0.0036 0.0816 0.0073 0.8901 -0.0006 0.1615 0.3651 0.0864 -0.0613 0.1683 -0.0152 76. (0.00088) RY ( 3) N 2 s( 44.60%)p 0.59( 26.50%)d 0.65( 28.90%) 0.0000 0.0039 0.6677 -0.0132 0.0094 0.5061 0.0010 -0.0530 -0.0018 -0.0772 0.2173 -0.0100 0.1574 -0.4641 0.0393 77. (0.00066) RY ( 4) N 2 s( 51.49%)p 0.72( 36.92%)d 0.22( 11.58%) 0.0000 -0.0044 0.7174 0.0155 0.0022 -0.6017 0.0007 0.0500 -0.0018 -0.0686 -0.1886 0.0554 -0.0759 0.2612 -0.0565 78. (0.00036) RY ( 5) N 2 s( 0.15%)p 0.62( 0.09%)d99.99( 99.75%) 0.0000 -0.0026 0.0389 0.0025 0.0110 -0.0144 -0.0010 0.0118 0.0058 -0.0210 0.1454 -0.9560 0.0844 0.1440 -0.1859 79. (0.00026) RY ( 6) N 2 s( 0.05%)p22.31( 1.06%)d99.99( 98.89%) 0.0000 -0.0008 0.0210 0.0059 -0.0067 0.0988 -0.0073 -0.0274 -0.0013 -0.0016 -0.0260 0.0896 0.8550 0.4373 0.2408 80. (0.00013) RY ( 7) N 2 s( 3.58%)p10.14( 36.35%)d16.76( 60.07%) 0.0000 -0.0001 0.1517 0.1132 -0.0209 0.6005 0.0076 -0.0486 -0.0009 -0.0034 -0.3645 0.0172 -0.3532 0.5759 -0.1055 81. (0.00007) RY ( 8) N 2 s( 0.14%)p99.99( 17.03%)d99.99( 82.84%) 82. (0.00001) RY ( 9) N 2 s( 98.66%)p 0.00( 0.28%)d 0.01( 1.06%) 83. (0.00001) RY (10) N 2 s( 0.17%)p 5.61( 0.97%)d99.99( 98.86%) 84. (0.00642) RY ( 1) C 3 s( 0.01%)p 1.00( 94.85%)d 0.05( 5.14%) 0.0000 0.0004 0.0099 0.0008 -0.0017 -0.1699 -0.0049 -0.9422 -0.0005 -0.1787 0.2031 0.0578 0.0116 0.0806 0.0123 85. (0.00387) RY ( 2) C 3 s( 2.57%)p33.77( 86.81%)d 4.13( 10.62%) 0.0000 -0.0248 0.1573 0.0190 -0.0087 -0.9161 0.0005 0.1677 0.0045 -0.0263 0.1150 -0.1020 0.0704 -0.2782 0.0151 86. (0.00222) RY ( 3) C 3 s( 4.09%)p 6.16( 25.20%)d17.29( 70.71%) 0.0000 -0.0029 0.2019 0.0110 0.0015 0.0183 0.0039 0.1054 -0.0191 -0.4901 -0.0978 0.7776 -0.0978 -0.1732 0.2308 87. (0.00074) RY ( 4) C 3 s( 5.61%)p 1.41( 7.92%)d15.40( 86.46%) 0.0000 0.0004 0.2336 -0.0394 -0.0049 0.0741 -0.0010 0.0498 0.0085 -0.2667 0.2205 -0.2315 -0.7979 -0.1036 -0.3392 88. (0.00061) RY ( 5) C 3 s( 36.54%)p 0.72( 26.23%)d 1.02( 37.23%) 0.0000 0.0034 0.5952 -0.1055 -0.0101 0.1743 0.0036 0.0636 -0.0056 -0.4772 0.0316 -0.3921 0.4512 0.1120 0.0375 89. (0.00045) RY ( 6) C 3 s( 46.02%)p 0.95( 43.86%)d 0.22( 10.12%) 0.0000 0.0154 0.6737 0.0777 -0.0256 0.1346 0.0048 -0.1298 -0.0060 0.6348 0.0787 0.1520 -0.0612 -0.2279 0.1274 90. (0.00012) RY ( 7) C 3 s( 1.65%)p 3.04( 5.01%)d56.68( 93.34%) 0.0000 -0.0003 -0.0586 0.1142 -0.0041 0.0434 -0.0187 0.2157 -0.0040 0.0366 0.8927 0.1890 0.1224 0.2909 0.0334 91. (0.00010) RY ( 8) C 3 s( 54.57%)p 0.12( 6.46%)d 0.71( 38.96%) 92. (0.00004) RY ( 9) C 3 s( 46.60%)p 0.07( 3.46%)d 1.07( 49.94%) 93. (0.00000) RY (10) C 3 s( 2.43%)p 0.13( 0.32%)d39.95( 97.24%) 94. (0.00391) RY ( 1) C 4 s( 0.03%)p99.99( 92.75%)d99.99( 7.22%) 0.0000 -0.0105 0.0033 0.0144 -0.0128 -0.2516 0.0210 0.9182 0.0010 0.1431 0.1871 0.0504 -0.0160 0.1829 0.0303 95. (0.00215) RY ( 2) C 4 s( 0.46%)p99.99( 97.23%)d 5.07( 2.31%) 0.0000 -0.0143 0.0627 0.0206 -0.0232 0.9406 -0.0152 0.2264 -0.0068 0.1886 0.1067 0.0078 0.0334 -0.1027 0.0040 96. (0.00095) RY ( 3) C 4 s( 0.09%)p99.99( 96.30%)d40.29( 3.61%) 0.0000 -0.0002 0.0270 0.0129 0.0020 0.1431 0.0013 0.1866 -0.0047 -0.9527 -0.0243 0.0201 0.1685 0.0250 0.0779 97. (0.00055) RY ( 4) C 4 s( 0.26%)p 2.92( 0.75%)d99.99( 99.00%) 0.0000 0.0003 0.0492 0.0115 0.0016 0.0130 0.0005 0.0126 -0.0084 -0.0841 0.2072 -0.8804 -0.2336 0.0843 -0.3319 98. (0.00022) RY ( 5) C 4 s( 98.67%)p 0.01( 0.58%)d 0.01( 0.75%) 0.0000 0.0056 0.9636 0.2413 0.0112 -0.0656 -0.0125 -0.0304 -0.0015 0.0177 -0.0031 0.0294 -0.0228 -0.0054 0.0778 99. (0.00008) RY ( 6) C 4 s( 9.77%)p 0.25( 2.40%)d 8.99( 87.84%) 100. (0.00004) RY ( 7) C 4 s( 79.93%)p 0.02( 1.33%)d 0.23( 18.74%) 101. (0.00002) RY ( 8) C 4 s( 2.16%)p 1.31( 2.84%)d44.02( 95.00%) 102. (0.00001) RY ( 9) C 4 s( 7.21%)p 0.83( 5.95%)d12.05( 86.84%) 103. (0.00000) RY (10) C 4 s( 1.51%)p 0.02( 0.03%)d65.06( 98.46%) 104. (0.00486) RY ( 1) C 5 s( 0.19%)p99.99( 93.00%)d35.39( 6.81%) 0.0000 -0.0130 0.0399 0.0128 0.0215 0.5665 0.0239 0.7431 0.0080 0.2362 -0.2478 -0.0457 -0.0528 0.0408 0.0091 105. (0.00250) RY ( 2) C 5 s( 0.84%)p99.99( 98.13%)d 1.23( 1.03%) 0.0000 -0.0006 0.0911 0.0099 -0.0312 0.7801 0.0243 -0.6093 -0.0005 0.0003 -0.0096 0.0141 -0.0245 0.0969 0.0076 106. (0.00084) RY ( 3) C 5 s( 0.02%)p 0.75( 0.02%)d99.99( 99.96%) 0.0000 0.0000 0.0142 -0.0037 -0.0021 0.0029 -0.0024 -0.0004 0.0116 -0.0027 0.0424 -0.7316 0.6390 0.2327 0.0126 107. (0.00036) RY ( 4) C 5 s( 0.02%)p99.99( 88.95%)d99.99( 11.03%) 0.0000 0.0002 0.0137 -0.0020 -0.0018 -0.1420 -0.0010 -0.1826 0.0062 0.9143 0.0749 -0.1997 -0.2167 -0.0284 -0.1304 108. (0.00019) RY ( 5) C 5 s( 93.76%)p 0.01( 0.56%)d 0.06( 5.67%) 0.0000 0.0043 0.9552 0.1587 -0.0150 -0.0648 -0.0119 0.0255 -0.0047 -0.0199 0.0331 -0.0280 0.0264 -0.2248 0.0603 109. (0.00011) RY ( 6) C 5 s( 4.53%)p 0.31( 1.40%)d20.76( 94.07%) 0.0000 0.0023 0.1976 0.0792 0.0202 -0.0970 -0.0203 0.0605 -0.0008 0.0087 0.1656 0.1562 -0.1736 0.9257 0.0438 110. (0.00004) RY ( 7) C 5 s( 96.97%)p 0.00( 0.03%)d 0.03( 3.00%) 111. (0.00000) RY ( 8) C 5 s( 0.19%)p36.57( 7.10%)d99.99( 92.71%) 112. (0.00000) RY ( 9) C 5 s( 0.06%)p99.99( 10.12%)d99.99( 89.82%) 113. (0.00000) RY (10) C 5 s( 3.48%)p 0.25( 0.87%)d27.48( 95.65%) 114. (0.00442) RY ( 1) C 6 s( 0.12%)p99.99( 92.30%)d65.89( 7.59%) 0.0000 -0.0130 0.0283 0.0136 0.0298 0.9341 -0.0059 -0.1886 0.0037 0.1178 0.0979 -0.0280 0.0529 -0.2488 0.0285 115. (0.00220) RY ( 2) C 6 s( 0.00%)p 1.00( 98.94%)d 0.01( 1.06%) 0.0000 0.0001 0.0007 -0.0001 0.0072 -0.1676 0.0414 -0.9582 0.0088 -0.2030 -0.0929 -0.0227 -0.0113 -0.0360 -0.0055 116. (0.00085) RY ( 3) C 6 s( 0.00%)p 1.00( 91.35%)d 0.09( 8.65%) 0.0000 0.0001 0.0012 0.0002 -0.0015 -0.1507 -0.0016 -0.1709 0.0093 0.9282 0.0135 -0.2265 0.1734 0.0701 -0.0058 117. (0.00056) RY ( 4) C 6 s( 0.00%)p 1.00( 1.65%)d59.55( 98.35%) 0.0000 0.0000 0.0006 0.0006 0.0016 0.0193 0.0019 0.0190 -0.0099 -0.1252 -0.1785 0.1618 0.8867 0.1388 0.3463 118. (0.00011) RY ( 5) C 6 s( 0.05%)p23.89( 1.12%)d99.99( 98.83%) 0.0000 0.0002 0.0216 0.0024 0.0047 -0.0181 0.0293 -0.0977 0.0061 -0.0210 0.9018 0.2153 0.0709 0.3494 0.0413 119. (0.00009) RY ( 6) C 6 s( 98.84%)p 0.00( 0.09%)d 0.01( 1.08%) 120. (0.00004) RY ( 7) C 6 s( 97.56%)p 0.00( 0.00%)d 0.02( 2.43%) 121. (0.00000) RY ( 8) C 6 s( 0.05%)p99.99( 7.57%)d99.99( 92.38%) 122. (0.00000) RY ( 9) C 6 s( 0.06%)p99.99( 7.00%)d99.99( 92.94%) 123. (0.00000) RY (10) C 6 s( 3.40%)p 0.04( 0.15%)d28.38( 96.45%) 124. (0.00487) RY ( 1) C 7 s( 0.18%)p99.99( 93.04%)d37.22( 6.78%) 0.0000 -0.0130 0.0385 0.0130 0.0119 0.2773 -0.0307 -0.9165 -0.0040 -0.1116 0.1587 0.0487 -0.0196 0.1979 0.0267 125. (0.00249) RY ( 2) C 7 s( 0.81%)p99.99( 98.15%)d 1.28( 1.04%) 0.0000 -0.0005 0.0896 0.0092 -0.0374 0.9327 -0.0105 0.2702 -0.0076 0.1924 -0.0586 0.0004 -0.0261 0.0789 0.0065 126. (0.00085) RY ( 3) C 7 s( 0.01%)p39.20( 0.43%)d99.99( 99.56%) 0.0000 0.0001 0.0094 -0.0048 0.0016 -0.0099 0.0024 -0.0075 -0.0122 0.0634 0.2095 -0.8791 -0.2504 0.0818 -0.3309 127. (0.00037) RY ( 4) C 7 s( 0.18%)p99.99( 89.10%)d60.19( 10.72%) 0.0000 0.0005 0.0422 -0.0020 -0.0024 -0.1449 -0.0006 -0.1549 0.0068 0.9198 -0.0124 -0.0515 0.3082 0.0371 0.0898 128. (0.00018) RY ( 5) C 7 s( 93.12%)p 0.01( 0.67%)d 0.07( 6.21%) 0.0000 0.0045 0.9510 0.1634 -0.0104 -0.0611 0.0167 0.0112 0.0013 -0.0499 0.1361 -0.0056 0.0066 -0.1987 0.0634 129. (0.00011) RY ( 6) C 7 s( 4.97%)p 0.29( 1.44%)d18.82( 93.58%) 0.0000 0.0024 0.2062 0.0850 0.0256 -0.1139 0.0112 -0.0251 0.0057 -0.0003 -0.7393 -0.0655 -0.2088 0.5841 0.0170 130. (0.00004) RY ( 7) C 7 s( 97.07%)p 0.00( 0.03%)d 0.03( 2.90%) 131. (0.00000) RY ( 8) C 7 s( 0.06%)p99.99( 10.05%)d99.99( 89.89%) 132. (0.00000) RY ( 9) C 7 s( 0.11%)p59.89( 6.61%)d99.99( 93.28%) 133. (0.00000) RY (10) C 7 s( 3.55%)p 0.18( 0.65%)d26.96( 95.79%) 134. (0.00392) RY ( 1) C 8 s( 0.06%)p99.99( 92.63%)d99.99( 7.31%) 0.0000 -0.0107 0.0145 0.0172 -0.0194 -0.5217 -0.0147 -0.7764 -0.0050 -0.2252 -0.2599 -0.0562 -0.0460 0.0083 0.0119 135. (0.00203) RY ( 2) C 8 s( 0.25%)p99.99( 97.75%)d 7.91( 1.99%) 0.0000 -0.0143 0.0457 0.0151 -0.0166 0.8162 0.0240 -0.5565 0.0011 0.0285 -0.0014 -0.0234 0.0323 -0.1354 -0.0011 136. (0.00075) RY ( 3) C 8 s( 0.67%)p99.99( 89.08%)d15.30( 10.25%) 0.0000 -0.0008 0.0806 0.0142 0.0035 0.1434 0.0015 0.1722 -0.0030 -0.9168 0.0559 -0.3027 0.0327 0.0522 -0.0629 137. (0.00054) RY ( 4) C 8 s( 0.17%)p39.82( 6.87%)d99.99( 92.96%) 0.0000 0.0007 0.0398 0.0119 -0.0013 -0.0438 -0.0013 -0.0373 0.0102 0.2554 0.0277 -0.6942 0.6287 0.2271 0.0093 138. (0.00023) RY ( 5) C 8 s( 98.39%)p 0.01( 0.70%)d 0.01( 0.92%) 0.0000 0.0053 0.9650 0.2294 0.0143 -0.0363 0.0090 0.0283 0.0016 0.0676 -0.0005 0.0441 -0.0496 0.0098 0.0682 139. (0.00008) RY ( 6) C 8 s( 9.49%)p 0.22( 2.08%)d 9.31( 88.42%) 140. (0.00004) RY ( 7) C 8 s( 83.31%)p 0.01( 1.13%)d 0.19( 15.56%) 141. (0.00002) RY ( 8) C 8 s( 0.03%)p99.99( 3.66%)d99.99( 96.31%) 142. (0.00001) RY ( 9) C 8 s( 6.23%)p 1.00( 6.21%)d14.04( 87.55%) 143. (0.00000) RY (10) C 8 s( 1.46%)p 0.03( 0.05%)d67.27( 98.49%) 144. (0.00091) RY ( 1) H 9 s(100.00%) -0.0011 1.0000 145. (0.00086) RY ( 1) H 10 s(100.00%) -0.0013 1.0000 146. (0.00079) RY ( 1) H 11 s(100.00%) -0.0013 1.0000 147. (0.00086) RY ( 1) H 12 s(100.00%) -0.0013 1.0000 148. (0.00092) RY ( 1) H 13 s(100.00%) -0.0010 1.0000 149. (0.00267) RY ( 1) C 14 s( 0.23%)p99.99( 91.90%)d33.87( 7.86%) 0.0000 -0.0097 0.0469 -0.0055 -0.0287 -0.9138 -0.0082 -0.2622 -0.0049 -0.1200 0.1868 -0.0170 0.0712 -0.1847 0.0655 150. (0.00159) RY ( 2) C 14 s( 5.94%)p 6.05( 35.90%)d 9.80( 58.16%) 0.0000 -0.0026 0.2427 -0.0216 0.0046 0.0097 -0.0017 0.3425 -0.0241 -0.4909 -0.0740 -0.1720 0.6347 0.1554 0.3457 151. (0.00090) RY ( 3) C 14 s( 31.62%)p 1.66( 52.62%)d 0.50( 15.76%) 0.0000 0.0028 0.5601 -0.0500 0.0139 -0.2269 -0.0391 0.6710 -0.0026 0.1507 -0.0650 0.0842 -0.3438 -0.0479 -0.1607 152. (0.00037) RY ( 4) C 14 s( 4.03%)p17.01( 68.63%)d 6.78( 27.34%) 0.0000 0.0052 -0.0765 0.1856 0.0129 -0.1350 -0.0184 0.1367 -0.0151 0.8054 0.0630 -0.0445 0.3861 0.2318 0.2543 153. (0.00010) RY ( 5) C 14 s( 23.49%)p 0.94( 22.04%)d 2.32( 54.47%) 154. (0.00002) RY ( 6) C 14 s( 1.90%)p 2.82( 5.37%)d48.82( 92.73%) 155. (0.00001) RY ( 7) C 14 s( 8.69%)p 0.34( 2.93%)d10.17( 88.38%) 156. (0.00001) RY ( 8) C 14 s( 22.60%)p 0.29( 6.61%)d 3.13( 70.80%) 157. (0.00000) RY ( 9) C 14 s( 48.77%)p 0.01( 0.32%)d 1.04( 50.92%) 158. (0.00000) RY (10) C 14 s( 52.68%)p 0.27( 14.15%)d 0.63( 33.17%) 159. (0.00065) RY ( 1) H 15 s(100.00%) -0.0007 1.0000 160. (0.00250) RY ( 1) H 16 s(100.00%) -0.0065 1.0000 161. (0.00160) RY ( 1) H 17 s(100.00%) -0.0037 1.0000 162. (0.00144) RY ( 1) C 18 s( 0.09%)p99.99( 84.12%)d99.99( 15.79%) 0.0000 -0.0005 0.0303 -0.0007 0.0124 0.5070 -0.0148 -0.7454 -0.0043 -0.1677 0.0062 -0.2647 0.2673 0.0365 0.1226 163. (0.00112) RY ( 2) C 18 s( 1.85%)p46.48( 86.02%)d 6.55( 12.13%) 0.0000 -0.0034 0.1359 0.0057 -0.0138 -0.7499 -0.0064 -0.4699 -0.0081 -0.2771 -0.2370 0.1666 0.0026 0.0208 0.1920 164. (0.00045) RY ( 3) C 18 s( 37.21%)p 1.55( 57.64%)d 0.14( 5.15%) 0.0000 -0.0080 0.6090 -0.0336 0.0008 -0.0127 0.0035 -0.1197 -0.0167 0.7494 -0.1297 -0.0369 -0.0282 0.0388 0.1760 165. (0.00018) RY ( 4) C 18 s( 58.37%)p 0.59( 34.63%)d 0.12( 7.00%) 0.0000 0.0096 0.7202 -0.2548 0.0004 0.1235 -0.0002 0.2002 0.0086 -0.5393 0.1314 -0.1117 -0.1828 -0.0737 -0.0376 166. (0.00004) RY ( 5) C 18 s( 1.36%)p14.35( 19.58%)d57.94( 79.05%) 167. (0.00001) RY ( 6) C 18 s( 1.87%)p 4.60( 8.59%)d47.96( 89.54%) 168. (0.00000) RY ( 7) C 18 s( 24.66%)p 0.04( 0.93%)d 3.02( 74.41%) 169. (0.00000) RY ( 8) C 18 s( 72.01%)p 0.02( 1.14%)d 0.37( 26.85%) 170. (0.00000) RY ( 9) C 18 s( 1.37%)p 1.29( 1.77%)d70.45( 96.86%) 171. (0.00000) RY (10) C 18 s( 1.20%)p 4.88( 5.88%)d77.17( 92.92%) 172. (0.00101) RY ( 1) H 19 s(100.00%) -0.0007 1.0000 173. (0.00089) RY ( 1) H 20 s(100.00%) -0.0011 1.0000 174. (0.00086) RY ( 1) H 21 s(100.00%) -0.0007 1.0000 175. (0.00133) RY ( 1) H 22 s(100.00%) -0.0025 1.0000 176. (0.00172) RY ( 1) H 23 s(100.00%) -0.0036 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 11. LP ( 1) N 2 -- -- 170.0 68.5 -- -- -- -- 13. BD ( 1) C 1- C 18 29.4 239.8 28.0 240.6 1.4 -- -- -- 18. BD ( 1) C 3- C 4 76.0 47.9 76.1 50.7 2.7 104.0 226.6 1.3 19. BD ( 2) C 3- C 4 76.0 47.9 13.2 228.7 89.2 14.4 230.8 89.6 20. BD ( 1) C 3- C 8 96.0 291.5 96.9 288.6 3.0 84.2 112.8 1.4 21. BD ( 1) C 4- C 5 83.5 348.4 -- -- -- 96.3 167.3 1.1 23. BD ( 1) C 5- C 6 96.8 291.0 96.6 293.0 2.0 83.0 108.8 2.2 24. BD ( 2) C 5- C 6 96.8 291.0 14.4 233.0 89.1 13.5 226.4 89.2 26. BD ( 1) C 6- C 7 103.4 228.5 103.6 230.8 2.2 76.8 46.5 1.9 28. BD ( 1) C 7- C 8 96.7 169.1 96.9 170.2 1.1 -- -- -- 29. BD ( 2) C 7- C 8 96.7 169.1 13.4 225.9 89.2 12.7 230.4 89.6 33. BD ( 1) C 14- H 16 15.4 62.8 14.2 58.3 1.7 -- -- -- 34. BD ( 1) C 14- H 17 123.1 56.8 123.7 55.7 1.1 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 11. LP ( 1) N 2 39. BD*( 1) C 1- C 18 9.61 0.60 0.068 11. LP ( 1) N 2 40. BD*( 1) C 1- H 22 1.48 0.68 0.028 11. LP ( 1) N 2 41. BD*( 1) C 1- H 23 2.35 0.68 0.036 11. LP ( 1) N 2 45. BD*( 2) C 3- C 4 43.99 0.27 0.097 11. LP ( 1) N 2 59. BD*( 1) C 14- H 16 8.20 0.66 0.066 11. LP ( 1) N 2 60. BD*( 1) C 14- H 17 4.33 0.67 0.048 11. LP ( 1) N 2 61. BD*( 1) C 18- H 19 0.62 0.68 0.018 11. LP ( 1) N 2 65. RY ( 2) C 1 1.18 1.56 0.038 11. LP ( 1) N 2 86. RY ( 3) C 3 2.79 1.85 0.064 11. LP ( 1) N 2 150. RY ( 2) C 14 1.60 1.77 0.047 12. BD ( 1) C 1- N 2 42. BD*( 1) N 2- C 3 0.88 1.11 0.028 12. BD ( 1) C 1- N 2 44. BD*( 1) C 3- C 4 2.34 1.20 0.047 12. BD ( 1) C 1- N 2 60. BD*( 1) C 14- H 17 0.68 1.07 0.024 12. BD ( 1) C 1- N 2 61. BD*( 1) C 18- H 19 0.92 1.08 0.028 12. BD ( 1) C 1- N 2 84. RY ( 1) C 3 2.07 1.81 0.055 12. BD ( 1) C 1- N 2 149. RY ( 1) C 14 0.69 1.55 0.029 12. BD ( 1) C 1- N 2 163. RY ( 2) C 18 0.58 1.52 0.027 13. BD ( 1) C 1- C 18 74. RY ( 1) N 2 1.33 1.46 0.039 14. BD ( 1) C 1- H 22 42. BD*( 1) N 2- C 3 3.29 0.96 0.050 14. BD ( 1) C 1- H 22 62. BD*( 1) C 18- H 20 2.50 0.94 0.043 15. BD ( 1) C 1- H 23 43. BD*( 1) N 2- C 14 2.86 0.84 0.044 15. BD ( 1) C 1- H 23 63. BD*( 1) C 18- H 21 2.44 0.93 0.042 15. BD ( 1) C 1- H 23 162. RY ( 1) C 18 0.68 1.39 0.027 16. BD ( 1) N 2- C 3 38. BD*( 1) C 1- N 2 0.67 1.04 0.024 16. BD ( 1) N 2- C 3 43. BD*( 1) N 2- C 14 0.58 1.04 0.022 16. BD ( 1) N 2- C 3 44. BD*( 1) C 3- C 4 1.07 1.24 0.033 16. BD ( 1) N 2- C 3 46. BD*( 1) C 3- C 8 1.07 1.24 0.033 16. BD ( 1) N 2- C 3 47. BD*( 1) C 4- C 5 0.93 1.28 0.031 16. BD ( 1) N 2- C 3 54. BD*( 1) C 7- C 8 0.92 1.28 0.031 16. BD ( 1) N 2- C 3 58. BD*( 1) C 14- H 15 0.61 1.12 0.023 16. BD ( 1) N 2- C 3 64. RY ( 1) C 1 1.05 1.72 0.038 16. BD ( 1) N 2- C 3 149. RY ( 1) C 14 0.81 1.59 0.032 17. BD ( 1) N 2- C 14 41. BD*( 1) C 1- H 23 0.79 1.08 0.026 17. BD ( 1) N 2- C 14 42. BD*( 1) N 2- C 3 0.83 1.11 0.027 17. BD ( 1) N 2- C 14 46. BD*( 1) C 3- C 8 2.64 1.20 0.050 17. BD ( 1) N 2- C 14 64. RY ( 1) C 1 1.00 1.67 0.037 17. BD ( 1) N 2- C 14 84. RY ( 1) C 3 2.27 1.81 0.057 18. BD ( 1) C 3- C 4 38. BD*( 1) C 1- N 2 2.66 0.93 0.044 18. BD ( 1) C 3- C 4 42. BD*( 1) N 2- C 3 0.92 1.05 0.028 18. BD ( 1) C 3- C 4 46. BD*( 1) C 3- C 8 2.35 1.14 0.046 18. BD ( 1) C 3- C 4 47. BD*( 1) C 4- C 5 1.81 1.18 0.041 18. BD ( 1) C 3- C 4 48. BD*( 1) C 4- H 13 1.05 1.06 0.030 18. BD ( 1) C 3- C 4 51. BD*( 1) C 5- H 12 1.59 1.06 0.037 18. BD ( 1) C 3- C 4 57. BD*( 1) C 8- H 9 1.90 1.06 0.040 18. BD ( 1) C 3- C 4 75. RY ( 2) N 2 1.06 2.26 0.044 18. BD ( 1) C 3- C 4 104. RY ( 1) C 5 1.09 1.85 0.040 18. BD ( 1) C 3- C 4 105. RY ( 2) C 5 0.92 1.31 0.031 18. BD ( 1) C 3- C 4 134. RY ( 1) C 8 0.51 1.86 0.028 19. BD ( 2) C 3- C 4 45. BD*( 2) C 3- C 4 0.56 0.27 0.011 19. BD ( 2) C 3- C 4 50. BD*( 2) C 5- C 6 24.23 0.28 0.074 19. BD ( 2) C 3- C 4 55. BD*( 2) C 7- C 8 16.58 0.28 0.061 19. BD ( 2) C 3- C 4 74. RY ( 1) N 2 0.78 1.16 0.027 19. BD ( 2) C 3- C 4 106. RY ( 3) C 5 0.53 2.20 0.030 19. BD ( 2) C 3- C 4 107. RY ( 4) C 5 1.70 0.96 0.036 19. BD ( 2) C 3- C 4 136. RY ( 3) C 8 0.70 1.01 0.024 19. BD ( 2) C 3- C 4 137. RY ( 4) C 8 0.66 2.09 0.033 20. BD ( 1) C 3- C 8 42. BD*( 1) N 2- C 3 0.94 1.05 0.028 20. BD ( 1) C 3- C 8 43. BD*( 1) N 2- C 14 2.56 0.93 0.044 20. BD ( 1) C 3- C 8 44. BD*( 1) C 3- C 4 2.33 1.14 0.046 20. BD ( 1) C 3- C 8 48. BD*( 1) C 4- H 13 1.86 1.06 0.040 20. BD ( 1) C 3- C 8 54. BD*( 1) C 7- C 8 1.81 1.18 0.041 20. BD ( 1) C 3- C 8 56. BD*( 1) C 7- H 10 1.59 1.06 0.037 20. BD ( 1) C 3- C 8 57. BD*( 1) C 8- H 9 1.05 1.06 0.030 20. BD ( 1) C 3- C 8 75. RY ( 2) N 2 0.96 2.26 0.042 20. BD ( 1) C 3- C 8 94. RY ( 1) C 4 0.51 1.86 0.028 20. BD ( 1) C 3- C 8 124. RY ( 1) C 7 1.09 1.85 0.040 20. BD ( 1) C 3- C 8 125. RY ( 2) C 7 0.91 1.31 0.031 21. BD ( 1) C 4- C 5 42. BD*( 1) N 2- C 3 3.24 1.05 0.052 21. BD ( 1) C 4- C 5 44. BD*( 1) C 3- C 4 2.03 1.14 0.043 21. BD ( 1) C 4- C 5 48. BD*( 1) C 4- H 13 1.27 1.06 0.033 21. BD ( 1) C 4- C 5 49. BD*( 1) C 5- C 6 1.78 1.17 0.041 21. BD ( 1) C 4- C 5 51. BD*( 1) C 5- H 12 0.97 1.06 0.029 21. BD ( 1) C 4- C 5 53. BD*( 1) C 6- H 11 1.93 1.06 0.040 21. BD ( 1) C 4- C 5 84. RY ( 1) C 3 1.03 1.75 0.038 21. BD ( 1) C 4- C 5 85. RY ( 2) C 3 1.00 1.91 0.039 21. BD ( 1) C 4- C 5 114. RY ( 1) C 6 0.86 1.85 0.036 21. BD ( 1) C 4- C 5 115. RY ( 2) C 6 0.84 1.29 0.029 21. BD ( 1) C 4- C 5 148. RY ( 1) H 13 0.54 1.23 0.023 22. BD ( 1) C 4- H 13 42. BD*( 1) N 2- C 3 0.75 0.95 0.024 22. BD ( 1) C 4- H 13 46. BD*( 1) C 3- C 8 3.21 1.04 0.052 22. BD ( 1) C 4- H 13 47. BD*( 1) C 4- C 5 0.60 1.08 0.023 22. BD ( 1) C 4- H 13 49. BD*( 1) C 5- C 6 3.19 1.08 0.052 22. BD ( 1) C 4- H 13 85. RY ( 2) C 3 1.05 1.81 0.039 22. BD ( 1) C 4- H 13 104. RY ( 1) C 5 1.08 1.75 0.039 23. BD ( 1) C 5- C 6 47. BD*( 1) C 4- C 5 1.70 1.17 0.040 23. BD ( 1) C 5- C 6 48. BD*( 1) C 4- H 13 1.81 1.05 0.039 23. BD ( 1) C 5- C 6 51. BD*( 1) C 5- H 12 1.04 1.05 0.030 23. BD ( 1) C 5- C 6 52. BD*( 1) C 6- C 7 1.61 1.17 0.039 23. BD ( 1) C 5- C 6 53. BD*( 1) C 6- H 11 1.10 1.06 0.031 23. BD ( 1) C 5- C 6 56. BD*( 1) C 7- H 10 2.08 1.05 0.042 23. BD ( 1) C 5- C 6 94. RY ( 1) C 4 1.13 1.85 0.041 23. BD ( 1) C 5- C 6 95. RY ( 2) C 4 0.70 1.48 0.029 23. BD ( 1) C 5- C 6 124. RY ( 1) C 7 0.92 1.84 0.037 23. BD ( 1) C 5- C 6 125. RY ( 2) C 7 0.95 1.30 0.031 24. BD ( 2) C 5- C 6 45. BD*( 2) C 3- C 4 17.97 0.27 0.062 24. BD ( 2) C 5- C 6 55. BD*( 2) C 7- C 8 23.74 0.28 0.072 24. BD ( 2) C 5- C 6 96. RY ( 3) C 4 1.25 0.90 0.030 24. BD ( 2) C 5- C 6 97. RY ( 4) C 4 0.52 2.17 0.030 24. BD ( 2) C 5- C 6 127. RY ( 4) C 7 1.71 0.96 0.036 25. BD ( 1) C 5- H 12 44. BD*( 1) C 3- C 4 3.62 1.04 0.055 25. BD ( 1) C 5- H 12 47. BD*( 1) C 4- C 5 0.50 1.08 0.021 25. BD ( 1) C 5- H 12 52. BD*( 1) C 6- C 7 2.97 1.07 0.050 25. BD ( 1) C 5- H 12 94. RY ( 1) C 4 0.93 1.76 0.036 25. BD ( 1) C 5- H 12 114. RY ( 1) C 6 0.91 1.76 0.036 26. BD ( 1) C 6- C 7 49. BD*( 1) C 5- C 6 1.61 1.17 0.039 26. BD ( 1) C 6- C 7 51. BD*( 1) C 5- H 12 2.10 1.05 0.042 26. BD ( 1) C 6- C 7 53. BD*( 1) C 6- H 11 1.09 1.06 0.030 26. BD ( 1) C 6- C 7 54. BD*( 1) C 7- C 8 1.70 1.17 0.040 26. BD ( 1) C 6- C 7 56. BD*( 1) C 7- H 10 1.03 1.05 0.029 26. BD ( 1) C 6- C 7 57. BD*( 1) C 8- H 9 1.83 1.05 0.039 26. BD ( 1) C 6- C 7 104. RY ( 1) C 5 0.92 1.84 0.037 26. BD ( 1) C 6- C 7 105. RY ( 2) C 5 0.95 1.30 0.031 26. BD ( 1) C 6- C 7 134. RY ( 1) C 8 1.18 1.86 0.042 26. BD ( 1) C 6- C 7 135. RY ( 2) C 8 0.64 1.46 0.027 27. BD ( 1) C 6- H 11 47. BD*( 1) C 4- C 5 3.05 1.08 0.051 27. BD ( 1) C 6- H 11 49. BD*( 1) C 5- C 6 0.52 1.07 0.021 27. BD ( 1) C 6- H 11 52. BD*( 1) C 6- C 7 0.51 1.07 0.021 27. BD ( 1) C 6- H 11 54. BD*( 1) C 7- C 8 3.03 1.08 0.051 27. BD ( 1) C 6- H 11 104. RY ( 1) C 5 0.92 1.75 0.036 27. BD ( 1) C 6- H 11 124. RY ( 1) C 7 0.91 1.75 0.036 28. BD ( 1) C 7- C 8 42. BD*( 1) N 2- C 3 3.31 1.05 0.053 28. BD ( 1) C 7- C 8 46. BD*( 1) C 3- C 8 2.06 1.14 0.043 28. BD ( 1) C 7- C 8 52. BD*( 1) C 6- C 7 1.79 1.17 0.041 28. BD ( 1) C 7- C 8 53. BD*( 1) C 6- H 11 1.91 1.06 0.040 28. BD ( 1) C 7- C 8 56. BD*( 1) C 7- H 10 0.98 1.06 0.029 28. BD ( 1) C 7- C 8 57. BD*( 1) C 8- H 9 1.29 1.06 0.033 28. BD ( 1) C 7- C 8 84. RY ( 1) C 3 1.07 1.75 0.039 28. BD ( 1) C 7- C 8 85. RY ( 2) C 3 1.00 1.91 0.039 28. BD ( 1) C 7- C 8 114. RY ( 1) C 6 0.86 1.86 0.036 28. BD ( 1) C 7- C 8 115. RY ( 2) C 6 0.84 1.29 0.029 28. BD ( 1) C 7- C 8 144. RY ( 1) H 9 0.54 1.24 0.023 29. BD ( 2) C 7- C 8 45. BD*( 2) C 3- C 4 22.32 0.28 0.070 29. BD ( 2) C 7- C 8 50. BD*( 2) C 5- C 6 16.55 0.29 0.061 29. BD ( 2) C 7- C 8 88. RY ( 5) C 3 0.86 1.54 0.032 29. BD ( 2) C 7- C 8 116. RY ( 3) C 6 1.12 0.95 0.029 29. BD ( 2) C 7- C 8 117. RY ( 4) C 6 0.51 2.17 0.030 30. BD ( 1) C 7- H 10 46. BD*( 1) C 3- C 8 3.66 1.04 0.055 30. BD ( 1) C 7- H 10 49. BD*( 1) C 5- C 6 2.95 1.07 0.050 30. BD ( 1) C 7- H 10 54. BD*( 1) C 7- C 8 0.51 1.08 0.021 30. BD ( 1) C 7- H 10 114. RY ( 1) C 6 0.91 1.76 0.036 30. BD ( 1) C 7- H 10 134. RY ( 1) C 8 0.95 1.76 0.037 31. BD ( 1) C 8- H 9 42. BD*( 1) N 2- C 3 0.67 0.95 0.023 31. BD ( 1) C 8- H 9 44. BD*( 1) C 3- C 4 3.20 1.04 0.052 31. BD ( 1) C 8- H 9 52. BD*( 1) C 6- C 7 3.21 1.08 0.052 31. BD ( 1) C 8- H 9 54. BD*( 1) C 7- C 8 0.61 1.08 0.023 31. BD ( 1) C 8- H 9 85. RY ( 2) C 3 1.07 1.81 0.039 31. BD ( 1) C 8- H 9 124. RY ( 1) C 7 1.09 1.75 0.039 32. BD ( 1) C 14- H 15 42. BD*( 1) N 2- C 3 3.24 0.97 0.050 33. BD ( 1) C 14- H 16 38. BD*( 1) C 1- N 2 0.57 0.85 0.020 33. BD ( 1) C 14- H 16 74. RY ( 1) N 2 1.00 1.42 0.034 34. BD ( 1) C 14- H 17 38. BD*( 1) C 1- N 2 2.09 0.85 0.038 34. BD ( 1) C 14- H 17 74. RY ( 1) N 2 0.71 1.42 0.028 35. BD ( 1) C 18- H 19 38. BD*( 1) C 1- N 2 4.03 0.83 0.052 36. BD ( 1) C 18- H 20 40. BD*( 1) C 1- H 22 2.34 0.91 0.041 36. BD ( 1) C 18- H 20 64. RY ( 1) C 1 0.56 1.51 0.026 37. BD ( 1) C 18- H 21 41. BD*( 1) C 1- H 23 2.40 0.92 0.042 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C9H13N) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.21871 2. CR ( 1) N 2 2.00000 -14.34452 3. CR ( 1) C 3 2.00000 -10.21893 4. CR ( 1) C 4 2.00000 -10.17117 5. CR ( 1) C 5 2.00000 -10.17653 6. CR ( 1) C 6 2.00000 -10.16672 7. CR ( 1) C 7 2.00000 -10.17679 8. CR ( 1) C 8 2.00000 -10.17213 9. CR ( 1) C 14 1.99999 -10.21315 10. CR ( 1) C 18 1.99999 -10.17773 11. LP ( 1) N 2 1.74709 -0.22485 45(v),39(v),59(v),60(v) 86(v),41(v),150(v),40(v) 65(v),61(r) 12. BD ( 1) C 1- N 2 1.98553 -0.62454 44(v),84(v),61(v),42(g) 149(v),60(v),163(v) 13. BD ( 1) C 1- C 18 1.99218 -0.51970 74(v) 14. BD ( 1) C 1- H 22 1.98292 -0.47533 42(v),62(v) 15. BD ( 1) C 1- H 23 1.98222 -0.47520 43(v),63(v),162(v) 16. BD ( 1) N 2- C 3 1.98502 -0.67042 46(g),44(g),64(v),47(v) 54(v),149(v),38(g),58(v) 43(g) 17. BD ( 1) N 2- C 14 1.98795 -0.62679 46(v),84(v),64(v),42(g) 41(v) 18. BD ( 1) C 3- C 4 1.97462 -0.56753 38(v),46(g),57(v),47(g) 51(v),104(v),75(v),48(g) 42(g),105(v),134(v) 19. BD ( 2) C 3- C 4 1.63485 -0.22742 50(v),55(v),107(v),74(v) 136(v),137(v),45(g),106(v) 20. BD ( 1) C 3- C 8 1.97479 -0.56823 43(v),44(g),48(v),54(g) 56(v),124(v),57(g),75(v) 42(g),125(v),94(v) 21. BD ( 1) C 4- C 5 1.97906 -0.56513 42(v),44(g),53(v),49(g) 48(g),84(v),85(v),51(g) 114(v),115(v),148(v) 22. BD ( 1) C 4- H 13 1.98073 -0.47052 46(v),49(v),104(v),85(v) 42(v),47(g) 23. BD ( 1) C 5- C 6 1.98097 -0.56199 56(v),48(v),47(g),52(g) 94(v),53(g),51(g),125(v) 124(v),95(v) 24. BD ( 2) C 5- C 6 1.67993 -0.22409 55(v),45(v),127(v),96(v) 97(v) 25. BD ( 1) C 5- H 12 1.98275 -0.46761 44(v),52(v),94(v),114(v) 47(g) 26. BD ( 1) C 6- C 7 1.98086 -0.56154 51(v),57(v),54(g),49(g) 134(v),53(g),56(g),105(v) 104(v),135(v) 27. BD ( 1) C 6- H 11 1.98376 -0.46579 47(v),54(v),104(v),124(v) 49(g),52(g) 28. BD ( 1) C 7- C 8 1.97893 -0.56625 42(v),46(g),53(v),52(g) 57(g),84(v),85(v),56(g) 114(v),115(v),144(v) 29. BD ( 2) C 7- C 8 1.72160 -0.22994 45(v),50(v),116(v),88(v) 117(v) 30. BD ( 1) C 7- H 10 1.98271 -0.46789 46(v),49(v),134(v),114(v) 54(g) 31. BD ( 1) C 8- H 9 1.98066 -0.47183 52(v),44(v),124(v),85(v) 42(v),54(g) 32. BD ( 1) C 14- H 15 1.99056 -0.48579 42(v) 33. BD ( 1) C 14- H 16 1.99322 -0.47901 74(v),38(v) 34. BD ( 1) C 14- H 17 1.99065 -0.47989 38(v),74(v) 35. BD ( 1) C 18- H 19 1.98694 -0.46517 38(v) 36. BD ( 1) C 18- H 20 1.99026 -0.46359 40(v),64(v) 37. BD ( 1) C 18- H 21 1.99076 -0.46481 41(v) ------ non-Lewis ---------------------------------- 38. BD*( 1) C 1- N 2 0.02454 0.36733 39. BD*( 1) C 1- C 18 0.02308 0.37912 40. BD*( 1) C 1- H 22 0.01383 0.45065 41. BD*( 1) C 1- H 23 0.01840 0.45652 42. BD*( 1) N 2- C 3 0.02998 0.48278 43. BD*( 1) N 2- C 14 0.01372 0.36673 44. BD*( 1) C 3- C 4 0.02068 0.57171 45. BD*( 2) C 3- C 4 0.42517 0.04618 46. BD*( 1) C 3- C 8 0.02111 0.57098 47. BD*( 1) C 4- C 5 0.01269 0.61037 48. BD*( 1) C 4- H 13 0.01208 0.49123 49. BD*( 1) C 5- C 6 0.01468 0.60626 50. BD*( 2) C 5- C 6 0.36139 0.05624 51. BD*( 1) C 5- H 12 0.01193 0.49059 52. BD*( 1) C 6- C 7 0.01475 0.60416 53. BD*( 1) C 6- H 11 0.01219 0.49562 54. BD*( 1) C 7- C 8 0.01270 0.61126 55. BD*( 2) C 7- C 8 0.34802 0.05324 56. BD*( 1) C 7- H 10 0.01188 0.49026 57. BD*( 1) C 8- H 9 0.01265 0.49066 58. BD*( 1) C 14- H 15 0.00566 0.45135 59. BD*( 1) C 14- H 16 0.02366 0.43693 60. BD*( 1) C 14- H 17 0.01599 0.44541 61. BD*( 1) C 18- H 19 0.00540 0.45217 62. BD*( 1) C 18- H 20 0.00733 0.46237 63. BD*( 1) C 18- H 21 0.00673 0.45347 64. RY ( 1) C 1 0.00442 1.04540 65. RY ( 2) C 1 0.00209 1.33239 66. RY ( 3) C 1 0.00094 0.96179 67. RY ( 4) C 1 0.00076 1.20191 68. RY ( 5) C 1 0.00028 1.97403 69. RY ( 6) C 1 0.00026 1.98487 70. RY ( 7) C 1 0.00008 2.43170 71. RY ( 8) C 1 0.00003 2.26306 72. RY ( 9) C 1 0.00001 2.55177 73. RY (10) C 1 0.00000 2.64568 74. RY ( 1) N 2 0.00532 0.93626 75. RY ( 2) N 2 0.00168 1.68822 76. RY ( 3) N 2 0.00088 1.81176 77. RY ( 4) N 2 0.00066 1.92050 78. RY ( 5) N 2 0.00036 1.95620 79. RY ( 6) N 2 0.00026 1.96190 80. RY ( 7) N 2 0.00013 1.82751 81. RY ( 8) N 2 0.00007 2.12312 82. RY ( 9) N 2 0.00001 3.77032 83. RY (10) N 2 0.00001 2.19664 84. RY ( 1) C 3 0.00642 1.18292 85. RY ( 2) C 3 0.00387 1.34258 86. RY ( 3) C 3 0.00222 1.62540 87. RY ( 4) C 3 0.00074 1.78865 88. RY ( 5) C 3 0.00061 1.30720 89. RY ( 6) C 3 0.00045 0.96703 90. RY ( 7) C 3 0.00012 2.45394 91. RY ( 8) C 3 0.00010 3.15583 92. RY ( 9) C 3 0.00004 3.22679 93. RY (10) C 3 0.00000 2.34712 94. RY ( 1) C 4 0.00391 1.29144 95. RY ( 2) C 4 0.00215 0.91348 96. RY ( 3) C 4 0.00095 0.67672 97. RY ( 4) C 4 0.00055 1.95015 98. RY ( 5) C 4 0.00022 1.05429 99. RY ( 6) C 4 0.00008 2.55366 100. RY ( 7) C 4 0.00004 3.81303 101. RY ( 8) C 4 0.00002 1.85813 102. RY ( 9) C 4 0.00001 2.43805 103. RY (10) C 4 0.00000 2.34077 104. RY ( 1) C 5 0.00486 1.28136 105. RY ( 2) C 5 0.00250 0.74062 106. RY ( 3) C 5 0.00084 1.96947 107. RY ( 4) C 5 0.00036 0.73644 108. RY ( 5) C 5 0.00019 1.14834 109. RY ( 6) C 5 0.00011 2.30016 110. RY ( 7) C 5 0.00004 4.18011 111. RY ( 8) C 5 0.00000 2.12577 112. RY ( 9) C 5 0.00000 1.77270 113. RY (10) C 5 0.00000 2.36923 114. RY ( 1) C 6 0.00442 1.28886 115. RY ( 2) C 6 0.00220 0.72166 116. RY ( 3) C 6 0.00085 0.72034 117. RY ( 4) C 6 0.00056 1.94358 118. RY ( 5) C 6 0.00011 2.38178 119. RY ( 6) C 6 0.00009 1.03844 120. RY ( 7) C 6 0.00004 4.20922 121. RY ( 8) C 6 0.00000 2.19059 122. RY ( 9) C 6 0.00000 1.77316 123. RY (10) C 6 0.00000 2.35315 124. RY ( 1) C 7 0.00487 1.28080 125. RY ( 2) C 7 0.00249 0.74001 126. RY ( 3) C 7 0.00085 1.96428 127. RY ( 4) C 7 0.00037 0.73709 128. RY ( 5) C 7 0.00018 1.14642 129. RY ( 6) C 7 0.00011 2.29211 130. RY ( 7) C 7 0.00004 4.18566 131. RY ( 8) C 7 0.00000 1.74997 132. RY ( 9) C 7 0.00000 2.14005 133. RY (10) C 7 0.00000 2.38640 134. RY ( 1) C 8 0.00392 1.29604 135. RY ( 2) C 8 0.00203 0.89476 136. RY ( 3) C 8 0.00075 0.78209 137. RY ( 4) C 8 0.00054 1.86643 138. RY ( 5) C 8 0.00023 1.05712 139. RY ( 6) C 8 0.00008 2.55134 140. RY ( 7) C 8 0.00004 3.90361 141. RY ( 8) C 8 0.00002 1.79938 142. RY ( 9) C 8 0.00001 2.40228 143. RY (10) C 8 0.00000 2.35296 144. RY ( 1) H 9 0.00091 0.67799 145. RY ( 1) H 10 0.00086 0.58947 146. RY ( 1) H 11 0.00079 0.58884 147. RY ( 1) H 12 0.00086 0.58965 148. RY ( 1) H 13 0.00092 0.66527 149. RY ( 1) C 14 0.00267 0.92105 150. RY ( 2) C 14 0.00159 1.54301 151. RY ( 3) C 14 0.00090 0.98303 152. RY ( 4) C 14 0.00037 1.10264 153. RY ( 5) C 14 0.00010 1.66574 154. RY ( 6) C 14 0.00002 2.10074 155. RY ( 7) C 14 0.00001 2.02682 156. RY ( 8) C 14 0.00001 2.01824 157. RY ( 9) C 14 0.00000 3.20728 158. RY (10) C 14 0.00000 2.20989 159. RY ( 1) H 15 0.00065 0.66139 160. RY ( 1) H 16 0.00250 0.66850 161. RY ( 1) H 17 0.00160 0.68214 162. RY ( 1) C 18 0.00144 0.91571 163. RY ( 2) C 18 0.00112 0.89309 164. RY ( 3) C 18 0.00045 0.93697 165. RY ( 4) C 18 0.00018 1.39367 166. RY ( 5) C 18 0.00004 1.77637 167. RY ( 6) C 18 0.00001 1.88000 168. RY ( 7) C 18 0.00000 2.34722 169. RY ( 8) C 18 0.00000 3.50813 170. RY ( 9) C 18 0.00000 1.96250 171. RY (10) C 18 0.00000 1.97644 172. RY ( 1) H 19 0.00101 0.65737 173. RY ( 1) H 20 0.00089 0.70345 174. RY ( 1) H 21 0.00086 0.67541 175. RY ( 1) H 22 0.00133 0.66380 176. RY ( 1) H 23 0.00172 0.71151 ------------------------------- Total Lewis 72.42148 ( 97.8669%) Valence non-Lewis 1.48023 ( 2.0003%) Rydberg non-Lewis 0.09829 ( 0.1328%) ------------------------------- Total unit 1 74.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 1 END BOND S 1 2 S 1 18 S 1 22 S 1 23 S 2 3 S 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 14 15 S 14 16 S 14 17 S 18 19 S 18 20 S 18 21 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 4022231 words of 99894327 available 69 candidate reference structure(s) calculated by SR LEWIS NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 22 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.37 above minimum (rhomin=1.57852) Initial loops searched 69 bonding pattern(s); 4 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 2.48 kcal/mol for reference 3 Delocalization list threshold set to 1.09 kcal/mol for reference 4 Reference 1: rho*=1.59543, f(w)=0.97078 converged after 118 iterations Reference 2: rho*=1.57852, f(w)=0.97025 converged after 140 iterations Reference 3: rho*=1.94463, f(w)=0.94753 converged after 78 iterations Warning: reference structure has lower weight than 3 of the secondaries Reference 4: rho*=1.93799, f(w)=0.84164 converged after 130 iterations low weight, neglected in multi-reference treatment Multi-ref( 3): D(W)=0.03239, F(W)=0.29645 converged after 224 iterations 2 reference structures have low weight (<35.0% of 16.3%); discarded Multi-ref( 2): D(W)=0.03270, F(W)=0.28989 converged after 209 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.49719 1.59543 0.06932 0.97078 0.97722 0.97722 2 0.50281 1.57852 0.06836 0.97025 0.97674 0.97674 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2. N 1 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 3. C 0 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 4. C 0 0 2 0 1 0 0 0 0 0 0 0 1 0 0 0 0 5. C 0 0 0 1 0 2 0 0 0 0 0 1 0 0 0 0 0 6. C 0 0 0 0 2 0 1 0 0 0 1 0 0 0 0 0 0 7. C 0 0 0 0 0 1 0 2 0 1 0 0 0 0 0 0 0 8. C 0 0 1 0 0 0 2 0 1 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 14. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 15. H 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 16. H 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 17. H 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 18. C 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 22 23 ---- --- --- --- --- --- --- 1. C 1 0 0 0 1 1 2. N 0 0 0 0 0 0 3. C 0 0 0 0 0 0 4. C 0 0 0 0 0 0 5. C 0 0 0 0 0 0 6. C 0 0 0 0 0 0 7. C 0 0 0 0 0 0 8. C 0 0 0 0 0 0 9. H 0 0 0 0 0 0 10. H 0 0 0 0 0 0 11. H 0 0 0 0 0 0 12. H 0 0 0 0 0 0 13. H 0 0 0 0 0 0 14. C 0 0 0 0 0 0 15. H 0 0 0 0 0 0 16. H 0 0 0 0 0 0 17. H 0 0 0 0 0 0 18. C 0 1 1 1 0 0 19. H 1 0 0 0 0 0 20. H 1 0 0 0 0 0 21. H 1 0 0 0 0 0 22. H 0 0 0 0 0 0 23. H 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 28.05 2* 27.41 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8) 3 5.82 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6 4 4.56 N 2- C 3, ( C 3- C 4), ( N 2), C 4 5 4.54 N 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( N 2), C 8 6 2.85 ( C 3- C 4), C 3- C 8, ( C 7- C 8), C 4 7 2.78 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 8 2.49 ( C 3- C 4), C 3- C 8, ( C 7- C 8), C 7 9 2.41 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 5 10 0.61 N 2- C 14, ( C 14- H 16), ( N 2), H 16 11 0.61 N 2- C 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 14- H 16), ( N 2), H 16 12 0.59 C 1- N 2, ( C 1- C 18), ( N 2), C 18 13 0.59 C 1- N 2, ( C 1- C 18), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( N 2), C 18 14 0.41 N 2- C 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 14- H 17), ( N 2), H 17 15 0.41 N 2- C 14, ( C 14- H 17), ( N 2), H 17 16 0.39 C 5- C 6, ( C 5- H 12), ( C 6- C 7), C 7 17 0.37 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 3 18 0.36 ( C 3- C 4), C 3- C 8, ( C 8- H 9), C 4 19 0.31 ( N 2- C 3), C 3- C 8, ( C 5- C 6), C 6- C 7, ( C 7- C 8), N 2 20 0.28 ( C 1- N 2), C 1- C 18, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 18- H 19), N 2 21 0.28 ( C 1- N 2), C 1- C 18, ( C 18- H 19), N 2 22 0.27 C 1- C 18, ( C 1- H 22), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 18- H 20), H 22 23 0.27 C 1- N 2, ( C 1- H 23), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( N 2), H 23 24 0.26 C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 6 25 0.26 ( C 1- N 2), N 2- C 3, ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 4 26 0.26 C 1- N 2, ( C 1- H 23), ( N 2), H 23 27 0.25 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 8- H 9), C 6 28 0.25 ( C 1- N 2), N 2- C 3, ( C 3- C 4), C 4 29 0.25 ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 6 30 0.25 ( N 2- C 3), C 3- C 4, ( C 4- C 5), N 2 31 0.24 C 1- C 18, ( C 1- H 22), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 18- H 20), H 20 32 0.24 C 1- C 18, ( C 1- H 22), ( C 18- H 20), H 22 33 0.23 ( N 2- C 3), ( C 3- C 8), C 3, C 8 34 0.23 C 1- C 18, ( C 1- H 22), ( C 18- H 20), H 20 35 0.22 C 1- C 18, ( C 1- H 23), ( C 18- H 21), H 21 36 0.22 C 1- C 18, ( C 1- H 23), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 18- H 21), H 21 37 0.22 N 2- C 3, ( N 2- C 14), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 14 38 0.22 ( C 5- C 6), C 6- C 7, ( C 7- H 10), C 5 39 0.22 C 1- C 18, ( C 1- H 23), ( C 18- H 21), H 23 40 0.22 N 2- C 3, ( N 2- C 14), ( C 3- C 8), C 14 41 0.21 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 10), C 5 42 0.21 C 1- C 18, ( C 1- H 23), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 18- H 21), H 23 43 0.21 N 2- C 3, ( N 2- C 14), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 44 0.21 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 11), ( C 7- C 8), ( C 7- C 8), H 11 45 0.21 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- H 12), ( C 7- C 8), C 7 46 0.20 ( C 1- N 2), N 2- C 3, ( C 3- C 4), C 1 47 0.20 ( N 2- C 3), N 2- C 14, ( C 14- H 15), C 3 48 0.20 ( N 2- C 3), C 3- C 8, ( C 7- C 8), N 2 49 0.19 ( C 1- N 2), N 2- C 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 14- H 17), C 1 50 0.19 ( N 2- C 3), N 2- C 14, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 14- H 15), C 3 51 0.19 C 6- C 7, ( C 6- H 11), ( C 7- C 8), C 8 52 0.19 ( C 1- N 2), N 2- C 14, ( C 14- H 17), C 1 53 0.19 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 11), ( C 7- C 8), ( C 7- C 8), C 8 54 0.18 N 2- C 3, ( N 2- C 14), ( C 3- C 8), C 8 55 0.18 ( C 1- N 2), N 2- C 3, ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 1 56 0.17 ( C 4- C 5), C 5- C 6, ( C 6- H 11), C 4 57 0.17 C 1- N 2, ( C 1- H 23), ( N 2- C 14), C 14 58 0.17 ( C 3- C 4), C 3- C 8, C 6- C 7, ( C 6- H 11), ( C 7- C 8), C 4 59 0.17 ( N 2- C 3), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 3, C 8 60 0.17 ( N 2- C 3), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), N 2 61 0.17 C 1- N 2, ( C 1- H 23), ( N 2- C 14), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 14 62 0.15 C 1- N 2, ( C 1- H 22), ( N 2- C 3), C 3 63 0.14 ( C 7- C 8), ( C 8- H 9), C 8, H 9 64 0.13 ( C 4- C 5), ( C 4- H 13), C 4, H 13 65 0.13 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- H 9), C 4 66 0.13 C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 67 0.13 C 6- C 7, ( C 6- H 11), ( C 7- C 8), H 11 68 0.12 C 1- N 2, ( C 1- H 22), ( N 2- C 3), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 3 69 0.12 ( C 3- C 8), C 7- C 8, ( C 7- H 10), H 10 70 0.12 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 12), C 6- C 7, ( C 7- C 8), H 12 71 0.12 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 12), C 6- C 7, ( C 7- C 8), C 3 72 0.12 ( C 3- C 4), C 4- C 5, ( C 5- H 12), H 12 73 0.12 C 1- N 2, ( C 1- H 22), ( N 2), H 22 74 0.12 ( C 3- C 4), ( C 4- C 5), C 4, C 5 75 0.12 ( C 5- C 6), C 6- C 7, ( C 7- H 10), H 10 76 0.12 C 5- C 6, ( C 5- H 12), ( C 6- C 7), H 12 77 0.12 C 3- C 4, ( C 3- C 8), ( C 4- H 13), C 8 78 0.11 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- H 10), C 3 79 0.11 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 10), H 10 80 0.11 ( C 6- C 7), ( C 7- H 10), C 7, H 10 81 0.11 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- H 10), H 10 82 0.11 ( C 5- C 6), ( C 5- H 12), C 5, H 12 83 0.11 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- H 12), ( C 7- C 8), H 12 84 0.11 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 7- C 8), ( C 7- H 10), C 7, H 10 85 0.11 ( C 3- C 4), ( C 3- C 4), C 3- C 8, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 4, C 5 86 0.10 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), ( C 5- H 12), C 6- C 7, ( C 7- C 8), C 5, H 12 87 0.10 ( C 3- C 8), C 7- C 8, ( C 7- H 10), C 3 88 0.10 ( C 4- C 5), C 5- C 6, ( C 6- H 11), H 11 89-134 2.15 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0076 1.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.7458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.2609 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. N t 1.0067 0.8847 1.0869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7458 --- 0.7687 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2609 --- 0.3183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0869 0.0194 1.4118 0.0000 0.0000 0.0000 1.4063 0.0000 c 0.0000 0.7687 --- 1.3219 0.0000 0.0000 0.0000 1.3163 0.0000 i 0.0000 0.3183 --- 0.0899 0.0000 0.0000 0.0000 0.0900 0.0000 4. C t 0.0000 0.0000 1.4118 0.0965 1.4679 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.3219 --- 1.3947 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0899 --- 0.0732 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4679 0.0345 1.4686 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.3947 --- 1.3973 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0732 --- 0.0712 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4686 0.0684 1.4607 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.3973 --- 1.3898 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0712 --- 0.0709 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4607 0.0368 1.4740 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.3898 --- 1.4028 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0709 --- 0.0712 0.0000 8. C t 0.0000 0.0000 1.4063 0.0000 0.0000 0.0000 1.4740 0.0949 0.9853 c 0.0000 0.0000 1.3163 0.0000 0.0000 0.0000 1.4028 --- 0.7573 i 0.0000 0.0000 0.0900 0.0000 0.0000 0.0000 0.0712 --- 0.2280 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9853 0.0071 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7573 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2280 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9867 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7543 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2324 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9860 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7535 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2324 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.9860 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7539 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2322 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.9856 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7547 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2309 0.0000 0.0000 0.0000 0.0000 0.0000 14. C t 0.0000 1.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7572 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2592 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C t 1.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2330 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.9826 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0122 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9849 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0273 2. N t 0.0000 0.0000 0.0000 0.0000 1.0164 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7572 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2592 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.9856 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7547 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2309 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7539 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.9867 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7543 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. C t 0.0000 0.0000 0.0000 0.0000 0.0078 0.9961 0.9879 0.9880 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.7641 0.7615 0.7548 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.2320 0.2264 0.2332 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.9961 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7641 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2320 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.9879 0.0000 0.0121 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7615 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2264 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.9880 0.0000 0.0000 0.0083 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7548 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2332 0.0000 0.0000 --- 0.0000 18. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9944 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7629 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2315 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9903 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7526 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2376 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9913 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7624 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2289 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 22 23 ---- ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.9858 0.9826 c 0.0000 0.0000 0.0000 0.7528 0.7478 i 0.0000 0.0000 0.0000 0.2330 0.2348 2. N t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 14. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 18. C t 0.9944 0.9903 0.9913 0.0000 0.0000 c 0.7629 0.7526 0.7624 0.0000 0.0000 i 0.2315 0.2376 0.2289 0.0000 0.0000 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0047 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0044 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0067 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0095 c 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9873 3.2312 0.7561 2. N 3.1101 2.2717 0.8384 3. C 3.9051 3.4069 0.4981 4. C 3.8653 3.4713 0.3940 5. C 3.9225 3.5459 0.3767 6. C 3.9152 3.5406 0.3746 7. C 3.9214 3.5469 0.3745 8. C 3.8656 3.4764 0.3892 9. H 0.9853 0.7573 0.2280 10. H 0.9867 0.7543 0.2324 11. H 0.9860 0.7535 0.2324 12. H 0.9860 0.7539 0.2322 13. H 0.9856 0.7547 0.2309 14. C 3.9883 3.0376 0.9508 15. H 0.9961 0.7641 0.2320 16. H 0.9879 0.7615 0.2264 17. H 0.9880 0.7548 0.2332 18. C 3.9881 3.2628 0.7254 19. H 0.9944 0.7629 0.2315 20. H 0.9903 0.7526 0.2376 21. H 0.9913 0.7624 0.2289 22. H 0.9858 0.7528 0.2330 23. H 0.9826 0.7478 0.2348 $NRTSTR STR ! Wgt = 28.05% LONE 2 1 END BOND S 1 2 S 1 18 S 1 22 S 1 23 S 2 3 S 2 14 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 14 15 S 14 16 S 14 17 S 18 19 S 18 20 S 18 21 END END STR ! Wgt = 27.41% LONE 2 1 END BOND S 1 2 S 1 18 S 1 22 S 1 23 S 2 3 S 2 14 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 14 15 S 14 16 S 14 17 S 18 19 S 18 20 S 18 21 END END $END Maximum scratch memory used by NBO was 4321966 words (32.97 MB) Maximum scratch memory used by G09NBO was 173245 words (1.32 MB) Read Unf file /scratch/webmo-13362/386621/Gau-32725.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C9H13N (S)-N,N-ethyl-methylaniline NAtoms= 23 NBasis= 176 NBsUse= 176 ICharg= 0 Multip= 1 NE= 74 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 23 LenBuf= 4000 N= 23 0 0 0 0 Recovered energy= -405.530454805 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C9H13N1\BESSELMAN\24-Jun-2019\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C9H13N (S)-N,N-ethyl-methylaniline\\0,1\C\N,1,1.45965512\C,2,1.395018 311,1,120.8587359\C,3,1.413952182,2,120.9649715,1,-168.0350005,0\C,4,1 .39344102,3,121.0834295,2,-177.7066478,0\C,5,1.39428326,4,121.2218075, 3,-0.53742552,0\C,6,1.395635007,5,118.2666238,4,-0.19509599,0\C,3,1.41 4640713,4,117.0971944,5,1.19209442,0\H,8,1.083565198,3,120.4872155,4,1 78.7487679,0\H,7,1.087503669,8,118.7043352,3,-179.8486883,0\H,6,1.0859 28049,7,120.8473428,8,179.7975378,0\H,5,1.087522003,4,118.7183062,3,17 9.755362,0\H,4,1.083332761,5,118.5902896,6,179.5504595,0\C,2,1.4526677 16,3,118.9987394,4,-8.82963878,0\H,14,1.092577185,2,108.9159808,3,179. 5288511,0\H,14,1.101899062,2,113.2245978,3,-60.17575974,0\H,14,1.09700 0157,2,111.0364527,3,61.2804988,0\C,1,1.535846266,2,114.8167093,3,75.7 3979909,0\H,18,1.09667757,1,110.5555702,2,-179.602759,0\H,18,1.0947390 05,1,111.0768377,2,-59.43842055,0\H,18,1.09595978,1,110.9742733,2,60.6 4056324,0\H,1,1.095668584,2,107.1790738,3,-162.2126125,0\H,1,1.0950625 63,2,108.9602401,3,-48.36765975,0\\Version=EM64L-G09RevD.01\State=1-A\ HF=-405.5304548\RMSD=5.652e-09\Dipole=-0.5875998,-0.1493128,-0.4140297 \Quadrupole=2.3518141,-4.1069827,1.7551686,0.9658234,0.1134041,-0.9887 65\PG=C01 [X(C9H13N1)]\\@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 1 minutes 27.6 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 24 12:15:26 2019.