Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/113998/Gau-9194.inp" -scrdir="/scratch/webmo-13362/113998/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9195. 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 25-Apr-2017 ****************************************** ------------------------------------------------------------------ #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; ------------------------ C6H15N diisopropyl amine ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 N 1 B9 2 A8 3 D7 0 C 10 B10 1 A9 2 D8 0 C 11 B11 10 A10 1 D9 0 H 12 B12 11 A11 10 D10 0 H 12 B13 11 A12 10 D11 0 H 12 B14 11 A13 10 D12 0 C 11 B15 12 A14 13 D13 0 H 16 B16 11 A15 12 D14 0 H 16 B17 11 A16 12 D15 0 H 16 B18 11 A17 12 D16 0 H 11 B19 12 A18 13 D17 0 H 10 B20 1 A19 2 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.54275 B2 1.09571 B3 1.09569 B4 1.09731 B5 1.53816 B6 1.09417 B7 1.09687 B8 1.09434 B9 1.47743 B10 1.47487 B11 1.53246 B12 1.09404 B13 1.09573 B14 1.09596 B15 1.54463 B16 1.09733 B17 1.09761 B18 1.09423 B19 1.10054 B20 1.01678 B21 1.09898 A1 111.45408 A2 111.91266 A3 110.08207 A4 110.89619 A5 110.06733 A6 110.10045 A7 112.44343 A8 117.53885 A9 124.54398 A10 113.15208 A11 110.92195 A12 112.10641 A13 109.6912 A14 111.02688 A15 110.80907 A16 110.28903 A17 112.48393 A18 106.23847 A19 108.22758 A20 106.38002 D1 121.23693 D2 -119.55128 D3 177.87389 D4 179.82297 D5 -60.53515 D6 59.13173 D7 -51.37985 D8 -46.53198 D9 -55.10029 D10 -48.83148 D11 72.56261 D12 -168.4272 D13 178.82218 D14 179.37944 D15 -61.76449 D16 58.49663 D17 64.13345 D18 80.97624 D19 63.41182 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.542752 3 1 0 1.019791 0.000000 1.943515 4 1 0 -0.527151 0.869165 1.951656 5 1 0 -0.508290 -0.896527 1.919530 6 6 0 -1.436000 -0.053311 -0.548623 7 1 0 -1.420302 -0.049551 -1.642674 8 1 0 -1.935247 -0.969298 -0.209722 9 1 0 -2.043212 0.792919 -0.212830 10 7 0 0.817665 1.023533 -0.683091 11 6 0 0.832830 2.455117 -0.328703 12 6 0 -0.560113 3.093841 -0.341740 13 1 0 -1.093512 2.849081 -1.265052 14 1 0 -1.170760 2.768812 0.508015 15 1 0 -0.467151 4.183906 -0.276627 16 6 0 1.599303 2.823265 0.960815 17 1 0 2.591748 2.355223 0.971493 18 1 0 1.746859 3.909356 1.018937 19 1 0 1.070020 2.510409 1.865976 20 1 0 1.392119 2.919592 -1.154927 21 1 0 1.782601 0.703260 -0.695826 22 1 0 0.471912 -0.942872 -0.309920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542752 0.000000 3 H 2.194817 1.095712 0.000000 4 H 2.200522 1.095691 1.774414 0.000000 5 H 2.178696 1.097306 1.771826 1.766085 0.000000 6 C 1.538156 2.537477 3.499214 2.815735 2.768291 7 H 2.172117 3.488073 4.337886 3.815884 3.773384 8 H 2.174558 2.784939 3.782621 3.167686 2.564218 9 H 2.201984 2.808114 3.828907 2.643720 3.123647 10 N 1.477433 2.582746 2.826222 2.962137 3.495486 11 C 2.613284 3.197429 3.350452 3.092706 4.252843 12 C 3.162652 3.665637 4.158165 3.195299 4.586836 13 H 3.303541 4.146902 4.783117 3.819430 4.951123 14 H 3.048783 3.179258 3.811232 2.471232 3.983208 15 H 4.218984 4.586223 4.964383 3.994540 5.534943 16 C 3.384045 3.296550 3.045054 3.053208 4.381545 17 H 3.634286 3.548320 2.993819 3.591187 4.591611 18 H 4.401456 4.313811 4.082467 3.909456 5.384541 19 H 3.305898 2.748012 2.512108 2.291719 3.755149 20 H 3.434512 4.211827 4.273522 4.187924 5.256102 21 H 2.038729 2.946773 2.835943 3.517335 3.827217 22 H 1.098981 2.131690 2.503427 3.065344 2.435855 6 7 8 9 10 6 C 0.000000 7 H 1.094170 0.000000 8 H 1.096874 1.778891 0.000000 9 H 1.094335 1.772633 1.765523 0.000000 10 N 2.501336 2.660978 3.431323 2.908427 0.000000 11 C 3.389420 3.616143 4.404887 3.323845 1.474875 12 C 3.273308 3.509027 4.291564 2.740519 2.510173 13 H 3.009061 2.941335 4.049969 2.497379 2.706270 14 H 3.025097 3.553998 3.882403 2.277047 2.901476 15 H 4.355073 4.549367 5.358665 3.739897 3.435684 16 C 4.445914 4.914188 5.314765 4.332166 2.559770 17 H 4.933006 5.358484 5.739460 5.032521 2.767385 18 H 5.318888 5.726083 6.234483 5.059058 3.476820 19 H 4.322394 5.006568 5.044652 4.118667 2.961795 20 H 4.147772 4.118667 5.204637 4.148709 2.036582 21 H 3.309601 3.423716 4.105623 3.857223 1.016779 22 H 2.118590 2.480873 2.409389 3.057490 2.031145 11 12 13 14 15 11 C 0.000000 12 C 1.532458 0.000000 13 H 2.177786 1.094042 0.000000 14 H 2.193826 1.095727 1.776563 0.000000 15 H 2.163648 1.095957 1.775126 1.764432 0.000000 16 C 1.544626 2.536324 3.493766 2.807354 2.766377 17 H 2.189584 3.493475 4.339029 3.813441 3.776076 18 H 2.183207 2.799755 3.795853 3.174017 2.579866 19 H 2.208151 2.805662 3.820852 2.632855 3.123178 20 H 1.100540 2.121991 2.489068 3.058833 2.413874 21 H 2.026290 3.365793 3.633262 3.799747 4.165575 22 H 3.417154 4.166670 4.212093 4.140529 5.212178 16 17 18 19 20 16 C 0.000000 17 H 1.097326 0.000000 18 H 1.097609 1.769582 0.000000 19 H 1.094228 1.771960 1.769927 0.000000 20 H 2.128044 2.505850 2.414780 3.065459 0.000000 21 H 2.696754 2.482671 3.636034 3.215026 2.296819 22 H 4.131533 4.124701 5.189939 4.125216 4.059488 21 22 21 H 0.000000 22 H 2.139294 0.000000 Stoichiometry C6H15N Framework group C1[X(C6H15N)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.268489 -0.284598 0.404627 2 6 0 1.222723 -1.365938 -0.694780 3 1 0 0.735546 -2.280127 -0.337707 4 1 0 0.687717 -1.020260 -1.586303 5 1 0 2.241199 -1.628904 -1.007249 6 6 0 2.001173 0.972991 -0.092935 7 1 0 2.022987 1.731400 0.695448 8 1 0 3.033765 0.724131 -0.366716 9 1 0 1.525930 1.411584 -0.975743 10 7 0 0.002606 0.045504 1.091200 11 6 0 -1.280858 0.289925 0.406924 12 6 0 -1.196064 1.388158 -0.658496 13 1 0 -0.703645 2.280694 -0.261217 14 1 0 -0.649263 1.057734 -1.548690 15 1 0 -2.205215 1.667213 -0.982326 16 6 0 -2.001873 -0.960742 -0.142475 17 1 0 -2.050866 -1.748733 0.619623 18 1 0 -3.032748 -0.712085 -0.425693 19 1 0 -1.505401 -1.376257 -1.024631 20 1 0 -1.927726 0.684671 1.205000 21 1 0 -0.163536 -0.657154 1.807097 22 1 0 1.891479 -0.691210 1.213521 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3919954 1.8749918 1.5713102 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 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 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 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 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 256 primitive gaussians, 135 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.4000926672 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 135 RedAO= T EigKep= 4.20D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 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. Keep R1 ints in memory in canonical form, NReq=43473532. 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) = -292.414374630 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0102 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30379 -10.20907 -10.20871 -10.16882 -10.16847 Alpha occ. eigenvalues -- -10.16778 -10.16253 -0.88885 -0.77477 -0.72950 Alpha occ. eigenvalues -- -0.68320 -0.67150 -0.59546 -0.53872 -0.49607 Alpha occ. eigenvalues -- -0.43979 -0.43631 -0.42498 -0.41027 -0.39318 Alpha occ. eigenvalues -- -0.38746 -0.37653 -0.36650 -0.35910 -0.34524 Alpha occ. eigenvalues -- -0.33025 -0.31982 -0.30743 -0.20421 Alpha virt. eigenvalues -- 0.06951 0.10345 0.12271 0.13459 0.14504 Alpha virt. eigenvalues -- 0.14960 0.15518 0.16878 0.18052 0.18559 Alpha virt. eigenvalues -- 0.18876 0.19594 0.20603 0.21212 0.22173 Alpha virt. eigenvalues -- 0.23239 0.23527 0.24366 0.27708 0.28789 Alpha virt. eigenvalues -- 0.32921 0.48426 0.50191 0.51338 0.54371 Alpha virt. eigenvalues -- 0.54919 0.55083 0.57053 0.60904 0.65277 Alpha virt. eigenvalues -- 0.66650 0.67018 0.71662 0.72048 0.74454 Alpha virt. eigenvalues -- 0.76189 0.78509 0.79419 0.82982 0.86142 Alpha virt. eigenvalues -- 0.88161 0.89240 0.90164 0.90390 0.91050 Alpha virt. eigenvalues -- 0.91344 0.92765 0.93148 0.93671 0.94894 Alpha virt. eigenvalues -- 0.96123 0.97447 0.99134 1.01119 1.05479 Alpha virt. eigenvalues -- 1.05826 1.10904 1.13967 1.19206 1.33779 Alpha virt. eigenvalues -- 1.39119 1.41061 1.44694 1.52619 1.57246 Alpha virt. eigenvalues -- 1.64936 1.68437 1.73091 1.78252 1.78961 Alpha virt. eigenvalues -- 1.79962 1.80544 1.85461 1.91350 1.96274 Alpha virt. eigenvalues -- 2.03166 2.04919 2.06437 2.06917 2.11135 Alpha virt. eigenvalues -- 2.14701 2.15266 2.18157 2.23782 2.26025 Alpha virt. eigenvalues -- 2.26787 2.29364 2.30725 2.31865 2.42922 Alpha virt. eigenvalues -- 2.44301 2.48452 2.50775 2.54674 2.59383 Alpha virt. eigenvalues -- 2.67584 2.76280 2.80811 2.84833 3.89286 Alpha virt. eigenvalues -- 4.19563 4.21026 4.26834 4.33686 4.54920 Alpha virt. eigenvalues -- 4.57749 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30379 -10.20907 -10.20871 -10.16882 -10.16847 1 1 C 1S -0.00002 0.99310 0.01649 0.00003 -0.00255 2 2S -0.00002 0.04992 0.00043 -0.00008 -0.00031 3 2PX -0.00022 -0.00028 0.00018 0.00005 0.00002 4 2PY 0.00009 0.00010 -0.00005 -0.00010 0.00008 5 2PZ 0.00014 0.00005 0.00013 0.00007 0.00010 6 3S 0.00045 -0.02256 0.00144 0.00040 0.00384 7 3PX -0.00013 0.00042 -0.00069 -0.00020 -0.00039 8 3PY -0.00035 -0.00065 0.00085 0.00014 -0.00193 9 3PZ -0.00022 0.00091 -0.00049 -0.00032 -0.00146 10 4XX 0.00010 -0.00852 -0.00025 -0.00006 -0.00009 11 4YY -0.00002 -0.00862 -0.00029 -0.00006 -0.00025 12 4ZZ 0.00001 -0.00852 -0.00025 -0.00005 -0.00025 13 4XY -0.00004 -0.00008 -0.00002 0.00002 -0.00002 14 4XZ -0.00010 0.00005 -0.00006 -0.00004 0.00003 15 4YZ 0.00004 -0.00006 0.00003 0.00001 -0.00013 16 2 C 1S 0.00001 0.00231 -0.00004 -0.00006 0.99292 17 2S 0.00009 -0.00026 -0.00006 0.00003 0.05011 18 2PX 0.00001 0.00005 0.00008 -0.00002 0.00002 19 2PY -0.00002 0.00002 -0.00008 0.00001 -0.00001 20 2PZ -0.00003 -0.00003 -0.00006 0.00002 -0.00009 21 3S -0.00053 0.00555 0.00017 -0.00009 -0.01739 22 3PX 0.00005 -0.00041 -0.00018 0.00011 0.00000 23 3PY -0.00012 0.00186 -0.00008 -0.00023 -0.00084 24 3PZ -0.00020 0.00174 0.00021 -0.00021 -0.00053 25 4XX 0.00000 -0.00016 -0.00008 0.00002 -0.00908 26 4YY -0.00001 -0.00022 -0.00010 -0.00002 -0.00916 27 4ZZ -0.00003 -0.00029 -0.00004 0.00002 -0.00918 28 4XY 0.00002 -0.00005 0.00002 0.00002 0.00001 29 4XZ 0.00002 -0.00001 0.00004 0.00000 0.00000 30 4YZ -0.00003 -0.00016 0.00000 -0.00001 -0.00009 31 3 H 1S 0.00002 -0.00026 0.00003 0.00001 -0.00004 32 2S 0.00006 -0.00008 -0.00031 -0.00002 0.00263 33 4 H 1S 0.00003 -0.00025 -0.00007 0.00008 -0.00004 34 2S -0.00001 -0.00015 0.00013 -0.00031 0.00297 35 5 H 1S 0.00001 -0.00013 0.00000 -0.00001 -0.00003 36 2S 0.00001 0.00006 0.00018 -0.00009 0.00275 37 6 C 1S 0.00001 0.00205 0.00010 -0.00043 -0.00078 38 2S 0.00008 -0.00030 0.00017 -0.00009 -0.00033 39 2PX -0.00002 0.00001 -0.00003 0.00011 0.00002 40 2PY 0.00000 -0.00003 0.00003 0.00001 0.00013 41 2PZ 0.00000 -0.00003 0.00000 -0.00001 0.00008 42 3S -0.00004 0.00597 -0.00112 0.00035 0.00103 43 3PX 0.00024 -0.00160 0.00072 -0.00028 -0.00006 44 3PY -0.00001 -0.00195 0.00023 0.00017 -0.00066 45 3PZ 0.00003 0.00087 -0.00013 0.00006 -0.00029 46 4XX -0.00003 -0.00017 0.00001 -0.00009 -0.00010 47 4YY 0.00000 -0.00034 0.00006 -0.00006 -0.00004 48 4ZZ -0.00001 -0.00017 0.00005 -0.00005 -0.00006 49 4XY -0.00003 -0.00008 -0.00007 0.00000 0.00004 50 4XZ 0.00003 0.00007 -0.00001 0.00002 -0.00002 51 4YZ 0.00000 0.00008 0.00000 -0.00002 0.00001 52 7 H 1S 0.00006 -0.00023 0.00006 0.00001 -0.00001 53 2S -0.00011 -0.00021 0.00009 -0.00028 0.00040 54 8 H 1S -0.00002 -0.00016 -0.00001 0.00001 -0.00007 55 2S -0.00010 -0.00002 -0.00016 0.00017 -0.00034 56 9 H 1S 0.00001 -0.00025 0.00012 -0.00004 -0.00011 57 2S 0.00012 -0.00014 -0.00001 -0.00022 -0.00008 58 10 N 1S 0.99271 -0.00015 -0.00016 -0.00001 -0.00002 59 2S 0.03472 -0.00026 -0.00027 -0.00008 -0.00006 60 2PX -0.00023 -0.00011 0.00011 0.00003 -0.00004 61 2PY -0.00093 0.00006 -0.00005 -0.00002 0.00003 62 2PZ -0.00038 0.00007 0.00007 0.00008 0.00004 63 3S 0.00340 0.00392 0.00408 -0.00020 -0.00010 64 3PX 0.00013 0.00182 -0.00184 -0.00010 0.00020 65 3PY 0.00063 -0.00052 0.00030 -0.00005 0.00013 66 3PZ 0.00024 -0.00068 -0.00078 -0.00013 0.00022 67 4XX -0.00831 -0.00051 -0.00054 -0.00001 -0.00003 68 4YY -0.00819 -0.00017 -0.00018 -0.00005 -0.00008 69 4ZZ -0.00825 -0.00022 -0.00024 -0.00003 -0.00008 70 4XY 0.00003 0.00010 0.00008 0.00001 0.00003 71 4XZ 0.00000 0.00016 -0.00017 0.00003 -0.00002 72 4YZ -0.00003 -0.00008 0.00004 -0.00006 0.00005 73 11 C 1S -0.00001 -0.01667 0.99310 -0.00276 0.00004 74 2S 0.00002 -0.00122 0.04994 -0.00029 -0.00010 75 2PX 0.00026 -0.00020 0.00029 -0.00002 -0.00005 76 2PY -0.00001 0.00004 -0.00007 -0.00008 0.00009 77 2PZ 0.00013 0.00014 0.00001 0.00009 0.00006 78 3S 0.00024 0.00212 -0.02260 0.00382 0.00057 79 3PX -0.00021 0.00081 -0.00062 0.00029 0.00036 80 3PY -0.00041 -0.00060 0.00027 0.00190 -0.00014 81 3PZ -0.00013 -0.00061 0.00110 -0.00132 -0.00028 82 4XX 0.00011 0.00005 -0.00853 -0.00011 -0.00004 83 4YY -0.00001 -0.00001 -0.00863 -0.00025 -0.00006 84 4ZZ 0.00000 0.00004 -0.00853 -0.00023 -0.00007 85 4XY -0.00002 0.00000 -0.00008 -0.00002 0.00002 86 4XZ 0.00010 0.00007 -0.00005 -0.00002 0.00004 87 4YZ -0.00001 -0.00001 0.00004 0.00015 -0.00002 88 12 C 1S 0.00000 -0.00012 0.00252 0.99291 0.00006 89 2S 0.00006 -0.00004 -0.00025 0.05011 0.00004 90 2PX 0.00001 -0.00009 -0.00004 -0.00003 0.00002 91 2PY 0.00000 0.00009 -0.00002 -0.00007 -0.00001 92 2PZ 0.00000 -0.00006 -0.00003 -0.00005 0.00002 93 3S 0.00001 -0.00022 0.00582 -0.01737 -0.00012 94 3PX -0.00013 0.00019 0.00027 0.00005 -0.00014 95 3PY 0.00011 0.00016 -0.00197 0.00090 0.00024 96 3PZ 0.00003 0.00009 0.00180 -0.00053 -0.00021 97 4XX -0.00001 -0.00007 -0.00016 -0.00908 0.00003 98 4YY -0.00002 -0.00009 -0.00023 -0.00915 -0.00003 99 4ZZ -0.00001 -0.00003 -0.00028 -0.00916 0.00002 100 4XY 0.00002 0.00002 -0.00005 0.00000 0.00002 101 4XZ -0.00002 -0.00004 0.00001 0.00000 -0.00001 102 4YZ 0.00002 0.00000 0.00017 0.00008 0.00001 103 13 H 1S 0.00002 0.00004 -0.00026 -0.00003 0.00001 104 2S -0.00006 -0.00030 -0.00006 0.00260 -0.00001 105 14 H 1S 0.00002 -0.00006 -0.00025 -0.00004 0.00008 106 2S 0.00006 0.00014 -0.00012 0.00298 -0.00032 107 15 H 1S -0.00001 0.00002 -0.00014 -0.00003 -0.00002 108 2S -0.00007 0.00020 0.00002 0.00274 -0.00009 109 16 C 1S 0.00000 0.00002 0.00226 -0.00406 -0.00352 110 2S 0.00007 0.00015 -0.00028 -0.00049 -0.00024 111 2PX -0.00005 0.00003 -0.00001 -0.00002 -0.00012 112 2PY -0.00002 -0.00002 0.00003 -0.00013 -0.00001 113 2PZ -0.00002 0.00001 -0.00003 0.00007 -0.00002 114 3S -0.00046 -0.00104 0.00576 0.00106 0.00035 115 3PX -0.00003 -0.00070 0.00159 0.00008 0.00029 116 3PY -0.00015 -0.00026 0.00183 0.00064 -0.00013 117 3PZ -0.00007 -0.00013 0.00086 -0.00033 0.00007 118 4XX -0.00004 0.00001 -0.00016 -0.00007 -0.00006 119 4YY -0.00002 0.00006 -0.00034 -0.00001 -0.00003 120 4ZZ -0.00001 0.00005 -0.00019 -0.00004 -0.00002 121 4XY -0.00002 -0.00007 -0.00007 0.00004 0.00000 122 4XZ -0.00002 0.00001 -0.00008 0.00001 -0.00001 123 4YZ -0.00002 0.00001 -0.00010 -0.00001 0.00002 124 17 H 1S 0.00000 0.00006 -0.00023 0.00000 0.00001 125 2S 0.00004 0.00005 -0.00020 0.00038 -0.00023 126 18 H 1S 0.00002 -0.00001 -0.00015 -0.00006 0.00001 127 2S 0.00006 -0.00016 0.00002 -0.00036 0.00018 128 19 H 1S 0.00001 0.00012 -0.00025 -0.00011 -0.00004 129 2S 0.00000 -0.00003 -0.00019 -0.00012 -0.00019 130 20 H 1S -0.00001 0.00004 0.00019 -0.00015 0.00002 131 2S -0.00009 0.00037 0.00297 0.00003 0.00021 132 21 H 1S 0.00035 -0.00017 -0.00009 0.00001 0.00004 133 2S -0.00036 0.00010 0.00011 0.00023 -0.00021 134 22 H 1S -0.00004 0.00020 0.00004 0.00003 -0.00015 135 2S -0.00005 0.00300 0.00042 0.00019 0.00009 6 7 8 9 10 O O O O O Eigenvalues -- -10.16778 -10.16253 -0.88885 -0.77477 -0.72950 1 1 C 1S 0.00001 -0.00230 -0.08700 -0.10798 0.04580 2 2S 0.00022 -0.00027 0.16712 0.21047 -0.08819 3 2PX 0.00004 0.00000 -0.06372 0.01952 -0.08219 4 2PY 0.00005 -0.00010 0.01264 0.00079 0.00781 5 2PZ -0.00002 0.00003 0.03117 -0.01278 0.08170 6 3S -0.00170 0.00359 0.09087 0.15879 -0.08642 7 3PX 0.00026 0.00111 0.00291 0.00852 -0.01627 8 3PY -0.00015 0.00194 -0.00344 -0.00875 -0.00040 9 3PZ 0.00034 -0.00022 0.00203 -0.00907 0.01956 10 4XX 0.00002 -0.00020 0.00710 -0.00436 0.00917 11 4YY 0.00003 -0.00030 -0.00542 -0.00067 -0.00610 12 4ZZ 0.00005 -0.00014 -0.00113 -0.00023 0.00024 13 4XY -0.00004 -0.00012 -0.00338 0.00105 -0.00448 14 4XZ 0.00000 0.00006 -0.00721 -0.00052 -0.00659 15 4YZ -0.00001 0.00005 0.00066 0.00033 -0.00049 16 2 C 1S 0.00346 0.00065 -0.02931 -0.07451 0.08581 17 2S 0.00003 -0.00027 0.05548 0.14127 -0.16306 18 2PX 0.00008 -0.00006 -0.00575 0.00800 -0.01087 19 2PY -0.00002 -0.00014 0.01923 0.02912 -0.01718 20 2PZ 0.00000 0.00002 0.02074 0.02689 -0.00309 21 3S 0.00108 0.00110 0.03386 0.11107 -0.14226 22 3PX -0.00037 0.00031 -0.00044 0.00368 -0.00158 23 3PY 0.00043 0.00074 0.00287 0.00145 -0.00154 24 3PZ 0.00013 -0.00005 0.00112 -0.00032 -0.00053 25 4XX -0.00014 -0.00012 -0.00047 -0.00131 -0.00015 26 4YY -0.00006 -0.00004 0.00200 0.00161 -0.00033 27 4ZZ -0.00007 -0.00008 0.00219 0.00145 0.00104 28 4XY -0.00001 0.00003 -0.00050 0.00064 -0.00078 29 4XZ 0.00000 -0.00001 -0.00042 0.00047 -0.00103 30 4YZ 0.00002 0.00002 0.00301 0.00298 0.00002 31 3 H 1S -0.00007 0.00000 0.01463 0.03846 -0.04830 32 2S -0.00005 0.00042 0.00407 0.00570 -0.00989 33 4 H 1S -0.00002 -0.00012 0.01391 0.03889 -0.05608 34 2S -0.00054 -0.00017 0.00357 0.00364 -0.01749 35 5 H 1S -0.00002 -0.00008 0.01149 0.04291 -0.05704 36 2S 0.00015 -0.00031 -0.00065 0.00726 -0.01601 37 6 C 1S 0.00001 0.99292 -0.02830 -0.07497 0.07905 38 2S -0.00005 0.05011 0.05268 0.14114 -0.15120 39 2PX -0.00003 0.00001 -0.01811 -0.01594 0.00243 40 2PY -0.00003 -0.00004 -0.01972 -0.03746 0.02231 41 2PZ 0.00000 -0.00008 0.01049 0.01141 0.00609 42 3S 0.00051 -0.01721 0.03659 0.11910 -0.12563 43 3PX -0.00013 0.00054 -0.00303 0.00073 -0.00311 44 3PY -0.00018 0.00080 -0.00234 -0.00642 0.00323 45 3PZ 0.00007 -0.00017 0.00005 0.00196 0.00208 46 4XX 0.00002 -0.00911 0.00115 -0.00050 0.00062 47 4YY 0.00002 -0.00918 0.00212 0.00290 -0.00121 48 4ZZ -0.00001 -0.00911 0.00000 -0.00064 0.00085 49 4XY 0.00003 -0.00007 0.00269 0.00237 0.00034 50 4XZ 0.00000 0.00003 -0.00124 -0.00100 -0.00085 51 4YZ -0.00001 0.00005 -0.00168 -0.00174 -0.00025 52 7 H 1S -0.00001 -0.00003 0.01362 0.03871 -0.04251 53 2S -0.00005 0.00265 0.00252 0.00487 -0.00819 54 8 H 1S -0.00001 -0.00005 0.01090 0.04207 -0.05230 55 2S -0.00005 0.00272 -0.00060 0.00646 -0.01361 56 9 H 1S -0.00003 -0.00003 0.01304 0.03848 -0.05165 57 2S 0.00004 0.00290 0.00143 0.00547 -0.01676 58 10 N 1S -0.00006 -0.00005 -0.16504 -0.00263 -0.09818 59 2S -0.00024 -0.00021 0.33929 0.00569 0.20817 60 2PX 0.00005 -0.00005 -0.01411 0.10624 -0.01550 61 2PY 0.00004 -0.00004 -0.05528 -0.02347 -0.05676 62 2PZ 0.00006 0.00010 -0.03538 0.00006 0.04090 63 3S 0.00110 0.00086 0.34614 0.00528 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-0.00556 84 4ZZ -0.00016 0.00007 -0.00139 0.00043 -0.00015 85 4XY -0.00012 -0.00004 -0.00377 -0.00183 -0.00559 86 4XZ -0.00006 0.00001 0.00701 -0.00012 0.00682 87 4YZ -0.00005 0.00002 -0.00199 0.00062 0.00002 88 12 C 1S 0.00393 0.00036 -0.03077 0.07623 0.08970 89 2S -0.00009 -0.00014 0.05625 -0.14327 -0.17190 90 2PX 0.00007 -0.00008 0.00487 0.00964 0.01044 91 2PY 0.00013 0.00001 -0.02119 0.03150 0.01749 92 2PZ 0.00002 0.00000 0.02086 -0.02673 -0.00407 93 3S 0.00100 0.00130 0.04614 -0.12406 -0.14406 94 3PX -0.00035 0.00039 0.00323 0.00359 0.00280 95 3PY -0.00068 -0.00049 -0.00550 0.00362 0.00041 96 3PZ -0.00004 0.00019 0.00508 -0.00430 0.00223 97 4XX -0.00014 -0.00012 -0.00097 0.00151 -0.00054 98 4YY -0.00007 -0.00003 0.00190 -0.00150 -0.00020 99 4ZZ -0.00010 -0.00004 0.00186 -0.00131 0.00101 100 4XY 0.00003 -0.00001 -0.00052 -0.00074 -0.00084 101 4XZ 0.00001 0.00000 0.00044 0.00047 0.00100 102 4YZ -0.00002 -0.00002 -0.00325 0.00319 -0.00029 103 13 H 1S 0.00000 -0.00008 0.01443 -0.03828 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0.00000 0.00000 0.00000 0.00000 122 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 123 4YZ -0.00002 0.00000 0.00001 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 -0.00168 0.02732 125 2S 0.00000 0.00001 -0.00003 -0.00057 0.01056 126 18 H 1S 0.00000 0.00000 0.00020 -0.00165 0.02694 127 2S 0.00001 0.00018 0.00216 -0.00035 0.00857 128 19 H 1S 0.00033 0.00000 -0.00001 -0.00172 0.02771 129 2S 0.00384 -0.00001 -0.00019 -0.00053 0.01037 130 20 H 1S 0.00048 -0.00001 -0.00082 0.00000 -0.00019 131 2S 0.00495 -0.00083 -0.00370 0.00022 -0.00336 132 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2S -0.00009 0.00000 -0.00020 0.00001 -0.00015 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S -0.00002 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2PX 0.39824 112 2PY 0.00000 0.39157 113 2PZ 0.00000 0.00000 0.39741 114 3S 0.00000 0.00000 0.00000 0.37210 115 3PX 0.10509 0.00000 0.00000 0.00000 0.08737 116 3PY 0.00000 0.11072 0.00000 0.00000 0.00000 117 3PZ 0.00000 0.00000 0.10818 0.00000 0.00000 118 4XX 0.00000 0.00000 0.00000 -0.00107 0.00000 119 4YY 0.00000 0.00000 0.00000 -0.00085 0.00000 120 4ZZ 0.00000 0.00000 0.00000 -0.00017 0.00000 121 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00013 0.04846 0.04736 0.03346 0.00013 125 2S 0.00014 0.03294 0.03018 0.00153 0.00017 126 18 H 1S 0.08481 0.00539 0.00624 0.02967 0.05521 127 2S 0.05675 0.00294 0.00432 -0.01261 0.05647 128 19 H 1S 0.02092 0.01328 0.06262 0.03549 0.01342 129 2S 0.01240 0.00847 0.03937 0.00381 0.01223 130 20 H 1S 0.00000 -0.00040 -0.00026 -0.00558 -0.00007 131 2S -0.00003 -0.00546 -0.00372 -0.01981 -0.00015 132 21 H 1S -0.00001 0.00000 -0.00001 -0.00054 0.00002 133 2S -0.00014 -0.00008 0.00014 -0.00257 0.00038 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S -0.00001 0.00000 0.00000 -0.00005 -0.00014 116 117 118 119 120 116 3PY 0.10430 117 3PZ 0.00000 0.09293 118 4XX 0.00000 0.00000 0.00146 119 4YY 0.00000 0.00000 -0.00016 0.00082 120 4ZZ 0.00000 0.00000 -0.00012 0.00006 0.00085 121 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.03161 0.03045 -0.00085 0.00149 0.00093 125 2S 0.03503 0.02948 -0.00223 0.00211 0.00101 126 18 H 1S 0.00305 0.00403 0.00582 -0.00095 -0.00080 127 2S 0.00159 0.00463 0.00569 -0.00232 -0.00187 128 19 H 1S 0.00899 0.04243 -0.00063 -0.00064 0.00283 129 2S 0.00960 0.04134 -0.00113 -0.00110 0.00305 130 20 H 1S -0.00504 -0.00176 -0.00001 0.00002 0.00004 131 2S -0.01440 -0.00678 -0.00021 0.00001 0.00053 132 21 H 1S -0.00002 -0.00070 0.00000 0.00000 0.00000 133 2S -0.00029 -0.00072 -0.00002 0.00002 -0.00001 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S 0.00000 0.00001 0.00000 0.00000 0.00000 121 122 123 124 125 121 4XY 0.00058 122 4XZ 0.00000 0.00070 123 4YZ 0.00000 0.00000 0.00152 124 17 H 1S 0.00002 0.00003 0.00417 0.21267 125 2S 0.00001 0.00001 0.00092 0.11177 0.15313 126 18 H 1S 0.00069 0.00097 0.00007 -0.00042 -0.00613 127 2S 0.00013 0.00023 0.00001 -0.00650 -0.01570 128 19 H 1S 0.00055 0.00206 0.00162 -0.00043 -0.00654 129 2S 0.00012 0.00041 0.00039 -0.00665 -0.01824 130 20 H 1S 0.00000 0.00000 0.00009 -0.00001 -0.00043 131 2S -0.00001 -0.00001 0.00032 -0.00047 -0.00176 132 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00057 133 2S 0.00000 -0.00001 -0.00001 0.00050 0.00435 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 126 127 128 129 130 126 18 H 1S 0.21211 127 2S 0.11215 0.15948 128 19 H 1S -0.00044 -0.00661 0.21232 129 2S -0.00605 -0.01595 0.10693 0.14317 130 20 H 1S -0.00001 -0.00044 0.00000 0.00047 0.22118 131 2S -0.00059 -0.00127 0.00037 0.00483 0.12237 132 21 H 1S 0.00000 0.00001 0.00000 -0.00001 -0.00002 133 2S 0.00000 0.00002 -0.00002 -0.00025 -0.00052 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S 0.00000 0.00001 0.00000 -0.00003 -0.00001 131 132 133 134 135 131 2S 0.17729 132 21 H 1S -0.00075 0.21362 133 2S -0.00217 0.08539 0.10102 134 22 H 1S -0.00001 -0.00008 -0.00163 0.22129 135 2S -0.00028 -0.00198 -0.00643 0.12264 0.17739 Gross orbital populations: 1 1 1 C 1S 1.99231 2 2S 0.68763 3 2PX 0.64416 4 2PY 0.69656 5 2PZ 0.70428 6 3S 0.51303 7 3PX 0.20405 8 3PY 0.24455 9 3PZ 0.22869 10 4XX 0.00088 11 4YY -0.00494 12 4ZZ -0.00090 13 4XY 0.01228 14 4XZ 0.01513 15 4YZ 0.01402 16 2 C 1S 1.99193 17 2S 0.67825 18 2PX 0.71376 19 2PY 0.70362 20 2PZ 0.70264 21 3S 0.63767 22 3PX 0.34480 23 3PY 0.32314 24 3PZ 0.32253 25 4XX 0.00481 26 4YY 0.00135 27 4ZZ 0.00047 28 4XY 0.00586 29 4XZ 0.00716 30 4YZ 0.00739 31 3 H 1S 0.52799 32 2S 0.33428 33 4 H 1S 0.52892 34 2S 0.32704 35 5 H 1S 0.52695 36 2S 0.33588 37 6 C 1S 1.99192 38 2S 0.67944 39 2PX 0.70681 40 2PY 0.69945 41 2PZ 0.71708 42 3S 0.63078 43 3PX 0.32298 44 3PY 0.30686 45 3PZ 0.35090 46 4XX 0.00429 47 4YY -0.00174 48 4ZZ 0.00333 49 4XY 0.00504 50 4XZ 0.00495 51 4YZ 0.01139 52 7 H 1S 0.52544 53 2S 0.32369 54 8 H 1S 0.52803 55 2S 0.33991 56 9 H 1S 0.52879 57 2S 0.32959 58 10 N 1S 1.99177 59 2S 0.77614 60 2PX 0.74335 61 2PY 0.94678 62 2PZ 0.80837 63 3S 0.85794 64 3PX 0.32967 65 3PY 0.61210 66 3PZ 0.47806 67 4XX 0.00437 68 4YY -0.01127 69 4ZZ -0.00117 70 4XY 0.00588 71 4XZ 0.00870 72 4YZ 0.00912 73 11 C 1S 1.99231 74 2S 0.68810 75 2PX 0.64738 76 2PY 0.69482 77 2PZ 0.70619 78 3S 0.50845 79 3PX 0.20613 80 3PY 0.22416 81 3PZ 0.24072 82 4XX 0.00094 83 4YY -0.00493 84 4ZZ -0.00174 85 4XY 0.01339 86 4XZ 0.01689 87 4YZ 0.01218 88 12 C 1S 1.99191 89 2S 0.67776 90 2PX 0.71730 91 2PY 0.70574 92 2PZ 0.70380 93 3S 0.63804 94 3PX 0.34283 95 3PY 0.32482 96 3PZ 0.32021 97 4XX 0.00492 98 4YY 0.00085 99 4ZZ 0.00035 100 4XY 0.00583 101 4XZ 0.00754 102 4YZ 0.00778 103 13 H 1S 0.52614 104 2S 0.31737 105 14 H 1S 0.52931 106 2S 0.32681 107 15 H 1S 0.52752 108 2S 0.33234 109 16 C 1S 1.99193 110 2S 0.67882 111 2PX 0.70913 112 2PY 0.69987 113 2PZ 0.70987 114 3S 0.63627 115 3PX 0.33739 116 3PY 0.30989 117 3PZ 0.34608 118 4XX 0.00429 119 4YY -0.00141 120 4ZZ 0.00283 121 4XY 0.00481 122 4XZ 0.00529 123 4YZ 0.01137 124 17 H 1S 0.52802 125 2S 0.34210 126 18 H 1S 0.52675 127 2S 0.33775 128 19 H 1S 0.52781 129 2S 0.32612 130 20 H 1S 0.53889 131 2S 0.33398 132 21 H 1S 0.51922 133 2S 0.19380 134 22 H 1S 0.53967 135 2S 0.33839 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.733360 0.351228 -0.026643 -0.030784 -0.021855 0.380894 2 C 0.351228 5.206266 0.363232 0.371011 0.350022 -0.075815 3 H -0.026643 0.363232 0.581607 -0.033195 -0.028006 0.005460 4 H -0.030784 0.371011 -0.033195 0.573268 -0.030850 -0.005654 5 H -0.021855 0.350022 -0.028006 -0.030850 0.591690 0.000031 6 C 0.380894 -0.075815 0.005460 -0.005654 0.000031 5.151936 7 H -0.026820 0.006011 -0.000197 -0.000026 -0.000136 0.362408 8 H -0.028546 0.001443 -0.000085 -0.000210 0.001747 0.356754 9 H -0.032863 -0.006133 -0.000010 0.004210 -0.000116 0.373183 10 N 0.343836 -0.064400 0.000961 -0.002917 0.004303 -0.068439 11 C -0.042587 -0.000790 -0.001032 0.003095 -0.000072 -0.005097 12 C -0.002772 -0.002394 0.000242 -0.000790 0.000020 0.000989 13 H -0.000980 0.000393 -0.000013 -0.000075 -0.000008 -0.000982 14 H 0.003302 -0.001130 -0.000054 0.003225 0.000040 -0.002755 15 H -0.000063 0.000030 -0.000003 0.000019 -0.000001 0.000156 16 C -0.003614 0.001682 -0.000577 -0.002983 0.000098 -0.000415 17 H 0.000058 -0.000359 0.000866 -0.000036 -0.000004 0.000021 18 H 0.000034 -0.000038 0.000081 0.000087 -0.000001 0.000009 19 H 0.000978 -0.000295 0.000767 0.003152 0.000162 0.000014 20 H 0.005446 -0.000301 0.000001 -0.000021 0.000006 -0.000051 21 H -0.037019 -0.000311 0.002283 -0.000243 -0.000119 0.007027 22 H 0.387147 -0.053964 -0.003422 0.005672 -0.004121 -0.046198 7 8 9 10 11 12 1 C -0.026820 -0.028546 -0.032863 0.343836 -0.042587 -0.002772 2 C 0.006011 0.001443 -0.006133 -0.064400 -0.000790 -0.002394 3 H -0.000197 -0.000085 -0.000010 0.000961 -0.001032 0.000242 4 H -0.000026 -0.000210 0.004210 -0.002917 0.003095 -0.000790 5 H -0.000136 0.001747 -0.000116 0.004303 -0.000072 0.000020 6 C 0.362408 0.356754 0.373183 -0.068439 -0.005097 0.000989 7 H 0.561811 -0.026259 -0.030227 0.005065 0.000339 -0.000632 8 H -0.026259 0.595686 -0.031674 0.004329 0.000024 0.000012 9 H -0.030227 -0.031674 0.574218 -0.002135 0.000757 0.000018 10 N 0.005065 0.004329 -0.002135 6.893045 0.350436 -0.055152 11 C 0.000339 0.000024 0.000757 0.350436 4.722339 0.378875 12 C -0.000632 0.000012 0.000018 -0.055152 0.378875 5.126752 13 H 0.001287 0.000095 0.000536 0.003143 -0.025821 0.364949 14 H -0.000092 0.000062 0.003028 -0.003503 -0.032720 0.372703 15 H -0.000005 -0.000004 0.000137 0.003793 -0.028170 0.366465 16 C 0.000050 0.000011 -0.000016 -0.064735 0.350686 -0.063352 17 H 0.000000 0.000000 -0.000002 -0.001745 -0.029466 0.005264 18 H -0.000001 0.000000 0.000001 0.004595 -0.020641 -0.001476 19 H -0.000004 0.000001 -0.000024 -0.000990 -0.029605 -0.005978 20 H -0.000058 0.000003 -0.000035 -0.051659 0.390898 -0.041152 21 H -0.000059 -0.000243 -0.000148 0.304960 -0.042172 0.007246 22 H -0.003319 -0.005204 0.005671 -0.042991 0.005706 -0.000163 13 14 15 16 17 18 1 C -0.000980 0.003302 -0.000063 -0.003614 0.000058 0.000034 2 C 0.000393 -0.001130 0.000030 0.001682 -0.000359 -0.000038 3 H -0.000013 -0.000054 -0.000003 -0.000577 0.000866 0.000081 4 H -0.000075 0.003225 0.000019 -0.002983 -0.000036 0.000087 5 H -0.000008 0.000040 -0.000001 0.000098 -0.000004 -0.000001 6 C -0.000982 -0.002755 0.000156 -0.000415 0.000021 0.000009 7 H 0.001287 -0.000092 -0.000005 0.000050 0.000000 -0.000001 8 H 0.000095 0.000062 -0.000004 0.000011 0.000000 0.000000 9 H 0.000536 0.003028 0.000137 -0.000016 -0.000002 0.000001 10 N 0.003143 -0.003503 0.003793 -0.064735 -0.001745 0.004595 11 C -0.025821 -0.032720 -0.028170 0.350686 -0.029466 -0.020641 12 C 0.364949 0.372703 0.366465 -0.063352 0.005264 -0.001476 13 H 0.560642 -0.033291 -0.027209 0.006228 -0.000194 -0.000181 14 H -0.033291 0.576166 -0.031448 -0.007634 0.000004 0.000003 15 H -0.027209 -0.031448 0.580658 -0.001234 -0.000023 0.002546 16 C 0.006228 -0.007634 -0.001234 5.227503 0.364289 0.343687 17 H -0.000194 0.000004 -0.000023 0.364289 0.589337 -0.028753 18 H -0.000181 0.000003 0.002546 0.343687 -0.028753 0.595884 19 H -0.000044 0.004499 -0.000216 0.367713 -0.031861 -0.029050 20 H -0.004801 0.005824 -0.005366 -0.066034 -0.002668 -0.002315 21 H -0.000140 -0.000090 -0.000209 -0.004719 0.005423 0.000025 22 H -0.000020 -0.000020 0.000004 -0.000196 -0.000025 0.000006 19 20 21 22 1 C 0.000978 0.005446 -0.037019 0.387147 2 C -0.000295 -0.000301 -0.000311 -0.053964 3 H 0.000767 0.000001 0.002283 -0.003422 4 H 0.003152 -0.000021 -0.000243 0.005672 5 H 0.000162 0.000006 -0.000119 -0.004121 6 C 0.000014 -0.000051 0.007027 -0.046198 7 H -0.000004 -0.000058 -0.000059 -0.003319 8 H 0.000001 0.000003 -0.000243 -0.005204 9 H -0.000024 -0.000035 -0.000148 0.005671 10 N -0.000990 -0.051659 0.304960 -0.042991 11 C -0.029605 0.390898 -0.042172 0.005706 12 C -0.005978 -0.041152 0.007246 -0.000163 13 H -0.000044 -0.004801 -0.000140 -0.000020 14 H 0.004499 0.005824 -0.000090 -0.000020 15 H -0.000216 -0.005366 -0.000209 0.000004 16 C 0.367713 -0.066034 -0.004719 -0.000196 17 H -0.031861 -0.002668 0.005423 -0.000025 18 H -0.029050 -0.002315 0.000025 0.000006 19 H 0.569348 0.005676 -0.000280 -0.000030 20 H 0.005676 0.643219 -0.003459 -0.000288 21 H -0.000280 -0.003459 0.485403 -0.010128 22 H -0.000030 -0.000288 -0.010128 0.643943 Mulliken charges: 1 1 C 0.048261 2 C -0.445388 3 H 0.137736 4 H 0.144045 5 H 0.137169 6 C -0.433476 7 H 0.150865 8 H 0.132058 9 H 0.141624 10 N -0.559798 11 C 0.055020 12 C -0.449674 13 H 0.156487 14 H 0.143879 15 H 0.140140 16 C -0.446437 17 H 0.129877 18 H 0.135499 19 H 0.146067 20 H 0.127133 21 H 0.286975 22 H 0.121939 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.170200 2 C -0.026438 6 C -0.008929 10 N -0.272823 11 C 0.182152 12 C -0.009169 16 C -0.034994 Electronic spatial extent (au): = 938.0437 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2161 Y= -0.7807 Z= -0.1249 Tot= 0.8197 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.1998 YY= -47.6812 ZZ= -47.1532 XY= -0.8410 XZ= -0.3337 YZ= -2.1817 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8116 YY= -0.6698 ZZ= -0.1418 XY= -0.8410 XZ= -0.3337 YZ= -2.1817 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0570 YYY= 0.5173 ZZZ= 4.1623 XYY= -0.1986 XXY= 0.5906 XXZ= 2.0907 XZZ= -0.9074 YZZ= -3.8925 YYZ= 2.9160 XYZ= 0.2254 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -707.2308 YYYY= -370.9118 ZZZZ= -195.4633 XXXY= -10.9950 XXXZ= 0.6233 YYYX= -0.1546 YYYZ= -2.0595 ZZZX= -1.4987 ZZZY= -8.4842 XXYY= -185.3461 XXZZ= -152.6103 YYZZ= -95.0915 XXYZ= -0.3986 YYXZ= 0.1520 ZZXY= 0.4509 N-N= 3.404000926672D+02 E-N=-1.357120101440D+03 KE= 2.894634566910D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.303790 21.959635 2 O -10.209072 15.890398 3 O -10.208713 15.890145 4 O -10.168816 15.882104 5 O -10.168474 15.882136 6 O -10.167782 15.882046 7 O -10.162526 15.882078 8 O -0.888851 1.667530 9 O -0.774769 1.384202 10 O -0.729499 1.458779 11 O -0.683196 1.302826 12 O -0.671498 1.365511 13 O -0.595463 1.389970 14 O -0.538724 1.345593 15 O -0.496070 1.044532 16 O -0.439789 1.140230 17 O -0.436313 1.021128 18 O -0.424982 1.012238 19 O -0.410268 1.039805 20 O -0.393177 1.072528 21 O -0.387455 0.993331 22 O -0.376530 1.112741 23 O -0.366496 1.075805 24 O -0.359102 1.250980 25 O -0.345239 1.163873 26 O -0.330245 1.276062 27 O -0.319820 1.322354 28 O -0.307428 1.256417 29 O -0.204210 1.766748 30 V 0.069511 0.899912 31 V 0.103448 0.995605 32 V 0.122709 0.935120 33 V 0.134588 0.983179 34 V 0.145041 0.996287 35 V 0.149604 1.007394 36 V 0.155183 0.913842 37 V 0.168780 1.113319 38 V 0.180525 0.959759 39 V 0.185593 1.197808 40 V 0.188761 1.233851 41 V 0.195936 1.088549 42 V 0.206028 1.024016 43 V 0.212118 1.093231 44 V 0.221734 1.634076 45 V 0.232389 1.611076 46 V 0.235272 1.468603 47 V 0.243657 1.226431 48 V 0.277077 1.505718 49 V 0.287891 1.521241 50 V 0.329213 1.863261 51 V 0.484258 1.662617 52 V 0.501913 1.685559 53 V 0.513382 1.824652 54 V 0.543708 1.801740 55 V 0.549188 1.840464 56 V 0.550829 1.882304 57 V 0.570529 1.978142 58 V 0.609043 2.522674 59 V 0.652770 2.119317 60 V 0.666498 2.600997 61 V 0.670184 2.491457 62 V 0.716619 2.425127 63 V 0.720475 2.335778 64 V 0.744541 2.232017 65 V 0.761885 2.349942 66 V 0.785087 2.174654 67 V 0.794193 2.404749 68 V 0.829819 2.487045 69 V 0.861422 2.354290 70 V 0.881609 2.700410 71 V 0.892397 2.516737 72 V 0.901639 2.599706 73 V 0.903900 2.204839 74 V 0.910502 2.574451 75 V 0.913436 2.600987 76 V 0.927647 2.573318 77 V 0.931482 2.588803 78 V 0.936708 2.509890 79 V 0.948937 2.519092 80 V 0.961235 2.517573 81 V 0.974465 2.701627 82 V 0.991339 2.555454 83 V 1.011188 2.747586 84 V 1.054788 2.539689 85 V 1.058263 2.550923 86 V 1.109040 2.443513 87 V 1.139668 2.402845 88 V 1.192065 2.400583 89 V 1.337794 2.427557 90 V 1.391192 2.404820 91 V 1.410607 2.467270 92 V 1.446943 2.537206 93 V 1.526191 2.681056 94 V 1.572465 2.689693 95 V 1.649365 2.762190 96 V 1.684372 2.769828 97 V 1.730908 2.918988 98 V 1.782518 3.028109 99 V 1.789612 3.112874 100 V 1.799622 3.137041 101 V 1.805439 3.209986 102 V 1.854607 2.972051 103 V 1.913502 3.261766 104 V 1.962743 3.232000 105 V 2.031665 3.317271 106 V 2.049186 3.359563 107 V 2.064368 3.394208 108 V 2.069169 3.325352 109 V 2.111347 3.469520 110 V 2.147015 3.517759 111 V 2.152662 3.458869 112 V 2.181567 3.605345 113 V 2.237822 3.637136 114 V 2.260252 3.615827 115 V 2.267868 3.615186 116 V 2.293640 3.618310 117 V 2.307246 3.655662 118 V 2.318647 3.650280 119 V 2.429222 3.780440 120 V 2.443006 3.893585 121 V 2.484516 3.848743 122 V 2.507753 3.883532 123 V 2.546742 4.011600 124 V 2.593833 4.135300 125 V 2.675844 4.252929 126 V 2.762803 4.320730 127 V 2.808107 4.390545 128 V 2.848326 4.496287 129 V 3.892857 10.079611 130 V 4.195634 10.221862 131 V 4.210258 10.233020 132 V 4.268341 10.247217 133 V 4.336859 10.344068 134 V 4.549201 10.403076 135 V 4.577492 10.618803 Total kinetic energy from orbitals= 2.894634566910D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/113998/Gau-9195.EIn" output file "/scratch/webmo-13362/113998/Gau-9195.EOu" message file "/scratch/webmo-13362/113998/Gau-9195.EMs" fchk file "/scratch/webmo-13362/113998/Gau-9195.EFC" mat. el file "/scratch/webmo-13362/113998/Gau-9195.EUF" Writing Wrt12E file "/scratch/webmo-13362/113998/Gau-9195.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 9180 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 1996-2016 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: C6H15N diisopropyl amine NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.20905 2 C 1 s Val( 2s) 0.95687 -0.13080 3 C 1 s Ryd( 3s) 0.00117 1.47248 4 C 1 s Ryd( 4s) 0.00006 4.40886 5 C 1 px Val( 2p) 0.94697 -0.03046 6 C 1 px Ryd( 3p) 0.00217 0.76227 7 C 1 py Val( 2p) 1.04840 -0.04089 8 C 1 py Ryd( 3p) 0.00273 0.73758 9 C 1 pz Val( 2p) 1.09548 -0.04712 10 C 1 pz Ryd( 3p) 0.00448 0.79347 11 C 1 dxy Ryd( 3d) 0.00111 2.14192 12 C 1 dxz Ryd( 3d) 0.00143 2.20497 13 C 1 dyz Ryd( 3d) 0.00126 2.24620 14 C 1 dx2y2 Ryd( 3d) 0.00100 2.15005 15 C 1 dz2 Ryd( 3d) 0.00062 2.03359 16 C 2 s Cor( 1s) 2.00000 -10.16845 17 C 2 s Val( 2s) 1.11113 -0.17718 18 C 2 s Ryd( 3s) 0.00046 1.37480 19 C 2 s Ryd( 4s) 0.00002 4.17720 20 C 2 px Val( 2p) 1.24019 -0.07537 21 C 2 px Ryd( 3p) 0.00146 0.76558 22 C 2 py Val( 2p) 1.16905 -0.06291 23 C 2 py Ryd( 3p) 0.00157 0.65707 24 C 2 pz Val( 2p) 1.16576 -0.06008 25 C 2 pz Ryd( 3p) 0.00102 0.61793 26 C 2 dxy Ryd( 3d) 0.00075 2.00481 27 C 2 dxz Ryd( 3d) 0.00091 2.02934 28 C 2 dyz Ryd( 3d) 0.00093 2.17800 29 C 2 dx2y2 Ryd( 3d) 0.00096 2.08397 30 C 2 dz2 Ryd( 3d) 0.00071 2.00275 31 H 3 s Val( 1s) 0.76983 0.10404 32 H 3 s Ryd( 2s) 0.00110 0.70013 33 H 4 s Val( 1s) 0.77751 0.10115 34 H 4 s Ryd( 2s) 0.00100 0.75750 35 H 5 s Val( 1s) 0.76749 0.10226 36 H 5 s Ryd( 2s) 0.00104 0.67500 37 C 6 s Cor( 1s) 2.00000 -10.16250 38 C 6 s Val( 2s) 1.10761 -0.16998 39 C 6 s Ryd( 3s) 0.00049 1.36039 40 C 6 s Ryd( 4s) 0.00002 4.20485 41 C 6 px Val( 2p) 1.19655 -0.06262 42 C 6 px Ryd( 3p) 0.00175 0.70834 43 C 6 py Val( 2p) 1.13966 -0.05168 44 C 6 py Ryd( 3p) 0.00146 0.62651 45 C 6 pz Val( 2p) 1.22823 -0.06238 46 C 6 pz Ryd( 3p) 0.00158 0.69030 47 C 6 dxy Ryd( 3d) 0.00060 2.04511 48 C 6 dxz Ryd( 3d) 0.00070 2.00268 49 C 6 dyz Ryd( 3d) 0.00138 2.19781 50 C 6 dx2y2 Ryd( 3d) 0.00090 2.07526 51 C 6 dz2 Ryd( 3d) 0.00067 2.01026 52 H 7 s Val( 1s) 0.75900 0.12117 53 H 7 s Ryd( 2s) 0.00140 0.67999 54 H 8 s Val( 1s) 0.77230 0.10435 55 H 8 s Ryd( 2s) 0.00084 0.67980 56 H 9 s Val( 1s) 0.77696 0.10901 57 H 9 s Ryd( 2s) 0.00097 0.75617 58 N 10 s Cor( 1s) 2.00000 -14.30376 59 N 10 s Val( 2s) 1.32524 -0.39820 60 N 10 s Ryd( 3s) 0.00097 1.54777 61 N 10 s Ryd( 4s) 0.00001 3.84278 62 N 10 px Val( 2p) 1.24584 -0.13576 63 N 10 px Ryd( 3p) 0.00175 1.09327 64 N 10 py Val( 2p) 1.69303 -0.18497 65 N 10 py Ryd( 3p) 0.00526 1.06083 66 N 10 pz Val( 2p) 1.43371 -0.16594 67 N 10 pz Ryd( 3p) 0.00296 0.95940 68 N 10 dxy Ryd( 3d) 0.00081 2.04154 69 N 10 dxz Ryd( 3d) 0.00119 2.32335 70 N 10 dyz Ryd( 3d) 0.00202 2.17547 71 N 10 dx2y2 Ryd( 3d) 0.00145 2.23700 72 N 10 dz2 Ryd( 3d) 0.00023 1.92945 73 C 11 s Cor( 1s) 2.00000 -10.20869 74 C 11 s Val( 2s) 0.95610 -0.12977 75 C 11 s Ryd( 3s) 0.00111 1.47162 76 C 11 s Ryd( 4s) 0.00006 4.41135 77 C 11 px Val( 2p) 0.95324 -0.02834 78 C 11 px Ryd( 3p) 0.00350 0.76317 79 C 11 py Val( 2p) 1.04330 -0.04192 80 C 11 py Ryd( 3p) 0.00189 0.74475 81 C 11 pz Val( 2p) 1.09376 -0.04821 82 C 11 pz Ryd( 3p) 0.00411 0.78332 83 C 11 dxy Ryd( 3d) 0.00124 2.12267 84 C 11 dxz Ryd( 3d) 0.00163 2.21670 85 C 11 dyz Ryd( 3d) 0.00109 2.25209 86 C 11 dx2y2 Ryd( 3d) 0.00094 2.17242 87 C 11 dz2 Ryd( 3d) 0.00057 2.01534 88 C 12 s Cor( 1s) 2.00000 -10.16879 89 C 12 s Val( 2s) 1.10425 -0.17445 90 C 12 s Ryd( 3s) 0.00040 1.35861 91 C 12 s Ryd( 4s) 0.00003 4.20027 92 C 12 px Val( 2p) 1.24183 -0.07486 93 C 12 px Ryd( 3p) 0.00186 0.76957 94 C 12 py Val( 2p) 1.16605 -0.06216 95 C 12 py Ryd( 3p) 0.00154 0.65284 96 C 12 pz Val( 2p) 1.16447 -0.05867 97 C 12 pz Ryd( 3p) 0.00108 0.62624 98 C 12 dxy Ryd( 3d) 0.00073 2.00862 99 C 12 dxz Ryd( 3d) 0.00095 2.04531 100 C 12 dyz Ryd( 3d) 0.00099 2.18980 101 C 12 dx2y2 Ryd( 3d) 0.00093 2.07914 102 C 12 dz2 Ryd( 3d) 0.00066 1.99206 103 H 13 s Val( 1s) 0.75847 0.11593 104 H 13 s Ryd( 2s) 0.00136 0.70745 105 H 14 s Val( 1s) 0.77842 0.10072 106 H 14 s Ryd( 2s) 0.00101 0.76160 107 H 15 s Val( 1s) 0.76560 0.10435 108 H 15 s Ryd( 2s) 0.00074 0.67452 109 C 16 s Cor( 1s) 2.00000 -10.16776 110 C 16 s Val( 2s) 1.11270 -0.17758 111 C 16 s Ryd( 3s) 0.00047 1.37039 112 C 16 s Ryd( 4s) 0.00002 4.17215 113 C 16 px Val( 2p) 1.20507 -0.06945 114 C 16 px Ryd( 3p) 0.00125 0.69193 115 C 16 py Val( 2p) 1.14521 -0.05740 116 C 16 py Ryd( 3p) 0.00142 0.62618 117 C 16 pz Val( 2p) 1.22020 -0.06894 118 C 16 pz Ryd( 3p) 0.00146 0.68285 119 C 16 dxy Ryd( 3d) 0.00056 2.03312 120 C 16 dxz Ryd( 3d) 0.00073 2.00813 121 C 16 dyz Ryd( 3d) 0.00139 2.18996 122 C 16 dx2y2 Ryd( 3d) 0.00096 2.07330 123 C 16 dz2 Ryd( 3d) 0.00061 1.98583 124 H 17 s Val( 1s) 0.77464 0.09862 125 H 17 s Ryd( 2s) 0.00107 0.67607 126 H 18 s Val( 1s) 0.76957 0.10094 127 H 18 s Ryd( 2s) 0.00121 0.67451 128 H 19 s Val( 1s) 0.77413 0.10709 129 H 19 s Ryd( 2s) 0.00111 0.75234 130 H 20 s Val( 1s) 0.76096 0.11439 131 H 20 s Ryd( 2s) 0.00211 0.66562 132 H 21 s Val( 1s) 0.61950 0.15480 133 H 21 s Ryd( 2s) 0.00220 0.70404 134 H 22 s Val( 1s) 0.76147 0.10989 135 H 22 s Ryd( 2s) 0.00195 0.66323 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.06374 2.00000 4.04771 0.01604 6.06374 C 2 -0.69491 2.00000 4.68613 0.00878 6.69491 H 3 0.22908 0.00000 0.76983 0.00110 0.77092 H 4 0.22149 0.00000 0.77751 0.00100 0.77851 H 5 0.23147 0.00000 0.76749 0.00104 0.76853 C 6 -0.68159 2.00000 4.67204 0.00955 6.68159 H 7 0.23960 0.00000 0.75900 0.00140 0.76040 H 8 0.22686 0.00000 0.77230 0.00084 0.77314 H 9 0.22207 0.00000 0.77696 0.00097 0.77793 N 10 -0.71447 2.00000 5.69783 0.01664 7.71447 C 11 -0.06254 2.00000 4.04640 0.01614 6.06254 C 12 -0.68576 2.00000 4.67659 0.00917 6.68576 H 13 0.24017 0.00000 0.75847 0.00136 0.75983 H 14 0.22057 0.00000 0.77842 0.00101 0.77943 H 15 0.23366 0.00000 0.76560 0.00074 0.76634 C 16 -0.69205 2.00000 4.68318 0.00888 6.69205 H 17 0.22430 0.00000 0.77464 0.00107 0.77570 H 18 0.22922 0.00000 0.76957 0.00121 0.77078 H 19 0.22476 0.00000 0.77413 0.00111 0.77524 H 20 0.23693 0.00000 0.76096 0.00211 0.76307 H 21 0.37830 0.00000 0.61950 0.00220 0.62170 H 22 0.23658 0.00000 0.76147 0.00195 0.76342 ==================================================================== * Total * 0.00000 13.99998 43.89574 0.10428 58.00000 Natural Population --------------------------------------------------------- Core 13.99998 ( 99.9999% of 14) Valence 43.89574 ( 99.7630% of 44) Natural Minimal Basis 57.89572 ( 99.8202% of 58) Natural Rydberg Basis 0.10428 ( 0.1798% of 58) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.96)2p( 3.09)3p( 0.01)3d( 0.01) C 2 [core]2s( 1.11)2p( 3.57) H 3 1s( 0.77) H 4 1s( 0.78) H 5 1s( 0.77) C 6 [core]2s( 1.11)2p( 3.56) H 7 1s( 0.76) H 8 1s( 0.77) H 9 1s( 0.78) N 10 [core]2s( 1.33)2p( 4.37)3p( 0.01)3d( 0.01) C 11 [core]2s( 0.96)2p( 3.09)3p( 0.01)3d( 0.01) C 12 [core]2s( 1.10)2p( 3.57) H 13 1s( 0.76) H 14 1s( 0.78) H 15 1s( 0.77) C 16 [core]2s( 1.11)2p( 3.57) H 17 1s( 0.77) H 18 1s( 0.77) H 19 1s( 0.77) H 20 1s( 0.76) H 21 1s( 0.62) H 22 1s( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 57.63474 0.36526 7 21 0 1 0 0 2 2 1.41 57.63474 0.36526 7 21 0 1 0 0 3 2 1.90 57.63474 0.36526 7 21 0 1 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99998 (100.000% of 14) Valence Lewis 43.63476 ( 99.170% of 44) ================== ============================= Total Lewis 57.63474 ( 99.370% of 58) ----------------------------------------------------- Valence non-Lewis 0.29852 ( 0.515% of 58) Rydberg non-Lewis 0.06674 ( 0.115% of 58) ================== ============================= Total non-Lewis 0.36526 ( 0.630% of 58) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 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 4. (2.00000) CR ( 1) N 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 12 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 16 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. (1.91604) LP ( 1) N 10 s( 13.46%)p 6.42( 86.48%)d 0.00( 0.06%) 0.0000 0.3669 0.0003 -0.0003 0.1846 -0.0060 0.7805 -0.0233 0.4699 -0.0109 -0.0071 -0.0038 -0.0169 0.0142 0.0045 9. (1.98984) BD ( 1) C 1- C 2 ( 49.76%) 0.7054* C 1 s( 27.58%)p 2.62( 72.37%)d 0.00( 0.05%) 0.0000 0.5252 -0.0033 -0.0009 -0.0806 0.0033 -0.5881 -0.0140 -0.6092 0.0047 0.0002 0.0016 0.0190 -0.0108 0.0066 ( 50.24%) 0.7088* C 2 s( 28.70%)p 2.48( 71.25%)d 0.00( 0.05%) 0.0000 0.5357 -0.0052 -0.0035 0.0108 0.0004 0.5933 -0.0039 0.6003 0.0065 0.0003 0.0004 0.0199 -0.0098 0.0055 10. (1.98567) BD ( 1) C 1- C 6 ( 50.38%) 0.7098* C 1 s( 27.09%)p 2.69( 72.86%)d 0.00( 0.05%) 0.0000 0.5204 -0.0035 -0.0011 0.3705 0.0061 0.7127 0.0051 -0.2886 0.0114 0.0152 -0.0047 -0.0116 -0.0087 -0.0067 ( 49.62%) 0.7044* C 6 s( 28.61%)p 2.49( 71.34%)d 0.00( 0.05%) 0.0000 0.5348 -0.0065 -0.0037 -0.4127 0.0010 -0.6882 -0.0019 0.2635 0.0085 0.0161 -0.0057 -0.0100 -0.0087 -0.0087 11. (1.98762) BD ( 1) C 1- N 10 ( 39.79%) 0.6308* C 1 s( 23.72%)p 3.21( 76.17%)d 0.00( 0.12%) 0.0000 0.4866 -0.0199 -0.0003 -0.7803 -0.0104 0.1882 0.0042 0.3409 0.0317 -0.0111 -0.0224 0.0046 0.0216 -0.0068 ( 60.21%) 0.7759* N 10 s( 32.03%)p 2.12( 67.89%)d 0.00( 0.08%) 0.0000 0.5660 -0.0017 0.0012 0.6845 0.0188 -0.1725 0.0002 -0.4245 0.0059 -0.0177 -0.0188 0.0058 0.0094 0.0024 12. (1.97027) BD ( 1) C 1- H 22 ( 61.86%) 0.7865* C 1 s( 21.65%)p 3.61( 78.24%)d 0.00( 0.10%) 0.0000 0.4649 0.0192 0.0023 0.4945 -0.0169 -0.3310 0.0096 0.6540 -0.0139 -0.0109 0.0232 -0.0154 0.0039 0.0107 ( 38.14%) 0.6175* H 22 s(100.00%) 1.0000 0.0030 13. (1.99035) BD ( 1) C 2- H 3 ( 61.50%) 0.7842* C 2 s( 23.88%)p 3.18( 76.04%)d 0.00( 0.09%) 0.0000 0.4886 0.0002 0.0009 -0.3894 0.0065 -0.7250 -0.0051 0.2880 -0.0125 0.0189 -0.0078 -0.0143 -0.0127 -0.0096 ( 38.50%) 0.6205* H 3 s(100.00%) 1.0000 0.0006 14. (1.99050) BD ( 1) C 2- H 4 ( 61.21%) 0.7824* C 2 s( 23.77%)p 3.20( 76.14%)d 0.00( 0.09%) 0.0000 0.4875 0.0019 0.0011 -0.4318 0.0047 0.2806 -0.0139 -0.7043 -0.0094 -0.0085 0.0203 -0.0136 0.0031 0.0143 ( 38.79%) 0.6228* H 4 s(100.00%) 1.0000 0.0013 15. (1.98713) BD ( 1) C 2- H 5 ( 61.59%) 0.7848* C 2 s( 23.62%)p 3.23( 76.29%)d 0.00( 0.09%) 0.0000 0.4860 0.0005 0.0010 0.8127 -0.0066 -0.2062 -0.0111 -0.2441 -0.0079 -0.0106 -0.0130 0.0034 0.0214 -0.0114 ( 38.41%) 0.6197* H 5 s(100.00%) 1.0000 0.0010 16. (1.98980) BD ( 1) C 6- H 7 ( 62.04%) 0.7876* C 6 s( 24.02%)p 3.16( 75.90%)d 0.00( 0.08%) 0.0000 0.4901 0.0003 0.0010 0.0232 0.0061 0.6059 0.0043 0.6254 -0.0104 0.0009 0.0007 0.0251 -0.0118 0.0087 ( 37.96%) 0.6162* H 7 s(100.00%) 1.0000 0.0011 17. (1.98764) BD ( 1) C 6- H 8 ( 61.31%) 0.7830* C 6 s( 23.43%)p 3.26( 76.48%)d 0.00( 0.09%) 0.0000 0.4840 0.0014 0.0011 0.8234 0.0023 -0.2005 0.0157 -0.2153 -0.0018 -0.0126 -0.0125 0.0029 0.0207 -0.0122 ( 38.69%) 0.6220* H 8 s(100.00%) 1.0000 0.0003 18. (1.99100) BD ( 1) C 6- H 9 ( 61.25%) 0.7826* C 6 s( 23.92%)p 3.18( 76.00%)d 0.00( 0.09%) 0.0000 0.4890 0.0019 0.0011 -0.3872 0.0126 0.3434 0.0134 -0.7013 -0.0004 -0.0082 0.0185 -0.0161 0.0015 0.0144 ( 38.75%) 0.6225* H 9 s(100.00%) 1.0000 0.0010 19. (1.98802) BD ( 1) N 10- C 11 ( 60.18%) 0.7758* N 10 s( 32.19%)p 2.10( 67.73%)d 0.00( 0.08%) 0.0000 0.5674 -0.0028 0.0011 -0.6912 -0.0159 0.1498 0.0109 -0.4203 0.0075 0.0036 0.0192 -0.0031 0.0202 0.0023 ( 39.82%) 0.6310* C 11 s( 23.71%)p 3.21( 76.18%)d 0.00( 0.12%) 0.0000 0.4865 -0.0200 -0.0003 0.7781 0.0135 -0.1760 0.0074 0.3521 0.0324 -0.0095 0.0222 -0.0049 0.0222 -0.0071 20. (1.98114) BD ( 1) N 10- H 21 ( 69.11%) 0.8313* N 10 s( 22.23%)p 3.49( 77.63%)d 0.01( 0.14%) 0.0000 0.4715 0.0008 -0.0018 -0.1335 0.0013 -0.5804 0.0048 0.6488 0.0261 0.0084 -0.0076 -0.0310 -0.0161 -0.0060 ( 30.89%) 0.5558* H 21 s(100.00%) 1.0000 0.0044 21. (1.98492) BD ( 1) C 11- C 12 ( 50.28%) 0.7091* C 11 s( 27.22%)p 2.67( 72.73%)d 0.00( 0.05%) 0.0000 0.5217 -0.0044 -0.0011 0.0811 -0.0026 0.6002 0.0114 -0.6003 0.0074 0.0018 -0.0032 -0.0191 -0.0101 0.0059 ( 49.72%) 0.7052* C 12 s( 28.65%)p 2.49( 71.29%)d 0.00( 0.06%) 0.0000 0.5352 -0.0064 -0.0037 -0.0325 -0.0036 -0.6097 0.0018 0.5831 0.0088 0.0010 -0.0010 -0.0206 -0.0106 0.0043 22. (1.98909) BD ( 1) C 11- C 16 ( 49.75%) 0.7054* C 11 s( 27.31%)p 2.66( 72.63%)d 0.00( 0.05%) 0.0000 0.5226 -0.0026 -0.0009 -0.3491 -0.0097 -0.7141 -0.0051 -0.3071 0.0071 0.0157 0.0062 0.0117 -0.0092 -0.0054 ( 50.25%) 0.7089* C 16 s( 28.78%)p 2.47( 71.17%)d 0.00( 0.05%) 0.0000 0.5364 -0.0048 -0.0034 0.4053 -0.0014 0.6789 -0.0015 0.2941 0.0082 0.0152 0.0069 0.0111 -0.0082 -0.0071 23. (1.96956) BD ( 1) C 11- H 20 ( 62.02%) 0.7875* C 11 s( 21.79%)p 3.58( 78.11%)d 0.00( 0.10%) 0.0000 0.4664 0.0192 0.0023 -0.5128 0.0224 0.3126 -0.0036 0.6478 -0.0135 -0.0116 -0.0241 0.0132 0.0048 0.0096 ( 37.98%) 0.6163* H 20 s(100.00%) 1.0000 0.0040 24. (1.98974) BD ( 1) C 12- H 13 ( 62.08%) 0.7879* C 12 s( 24.13%)p 3.14( 75.78%)d 0.00( 0.08%) 0.0000 0.4912 0.0010 0.0010 0.3919 -0.0074 0.7107 0.0038 0.3146 -0.0121 0.0183 0.0087 0.0153 -0.0115 -0.0081 ( 37.92%) 0.6158* H 13 s(100.00%) 1.0000 0.0013 25. (1.99030) BD ( 1) C 12- H 14 ( 61.18%) 0.7822* C 12 s( 23.71%)p 3.21( 76.20%)d 0.00( 0.09%) 0.0000 0.4869 0.0027 0.0012 0.4418 -0.0047 -0.2690 0.0155 -0.7029 -0.0096 -0.0087 -0.0207 0.0133 0.0033 0.0140 ( 38.82%) 0.6231* H 14 s(100.00%) 1.0000 0.0015 26. (1.98721) BD ( 1) C 12- H 15 ( 61.63%) 0.7850* C 12 s( 23.48%)p 3.26( 76.43%)d 0.00( 0.09%) 0.0000 0.4846 0.0006 0.0010 -0.8055 0.0084 0.2229 0.0120 -0.2561 -0.0077 -0.0107 0.0134 -0.0037 0.0213 -0.0111 ( 38.37%) 0.6194* H 15 s(100.00%) 1.0000 0.0002 27. (1.98987) BD ( 1) C 16- H 17 ( 61.24%) 0.7826* C 16 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0000 0.4848 -0.0001 0.0010 -0.0352 -0.0081 -0.6255 -0.0068 0.6093 -0.0106 0.0017 -0.0012 -0.0258 -0.0128 0.0074 ( 38.76%) 0.6225* H 17 s(100.00%) 1.0000 0.0005 28. (1.98772) BD ( 1) C 16- H 18 ( 61.50%) 0.7842* C 16 s( 23.58%)p 3.24( 76.33%)d 0.00( 0.09%) 0.0000 0.4856 0.0009 0.0010 -0.8193 -0.0017 0.2032 -0.0140 -0.2248 -0.0024 -0.0119 0.0123 -0.0031 0.0208 -0.0122 ( 38.50%) 0.6205* H 18 s(100.00%) 1.0000 0.0012 29. (1.99134) BD ( 1) C 16- H 19 ( 61.40%) 0.7836* C 16 s( 24.11%)p 3.14( 75.81%)d 0.00( 0.09%) 0.0000 0.4910 0.0012 0.0010 0.4025 -0.0115 -0.3246 -0.0122 -0.7003 -0.0016 -0.0085 -0.0189 0.0154 0.0019 0.0139 ( 38.60%) 0.6213* H 19 s(100.00%) 1.0000 0.0012 ---------------- non-Lewis ---------------------------------------------------- 30. (0.03284) BD*( 1) C 1- C 2 ( 50.24%) 0.7088* C 1 s( 27.58%)p 2.62( 72.37%)d 0.00( 0.05%) 0.0000 -0.5252 0.0033 0.0009 0.0806 -0.0033 0.5881 0.0140 0.6092 -0.0047 -0.0002 -0.0016 -0.0190 0.0108 -0.0066 ( 49.76%) -0.7054* C 2 s( 28.70%)p 2.48( 71.25%)d 0.00( 0.05%) 0.0000 -0.5357 0.0052 0.0035 -0.0108 -0.0004 -0.5933 0.0039 -0.6003 -0.0065 -0.0003 -0.0004 -0.0199 0.0098 -0.0055 31. (0.02270) BD*( 1) C 1- C 6 ( 49.62%) 0.7044* C 1 s( 27.09%)p 2.69( 72.86%)d 0.00( 0.05%) 0.0000 -0.5204 0.0035 0.0011 -0.3705 -0.0061 -0.7127 -0.0051 0.2886 -0.0114 -0.0152 0.0047 0.0116 0.0087 0.0067 ( 50.38%) -0.7098* C 6 s( 28.61%)p 2.49( 71.34%)d 0.00( 0.05%) 0.0000 -0.5348 0.0065 0.0037 0.4127 -0.0010 0.6882 0.0019 -0.2635 -0.0085 -0.0161 0.0057 0.0100 0.0087 0.0087 32. (0.03073) BD*( 1) C 1- N 10 ( 60.21%) 0.7759* C 1 s( 23.72%)p 3.21( 76.17%)d 0.00( 0.12%) 0.0000 0.4866 -0.0199 -0.0003 -0.7803 -0.0104 0.1882 0.0042 0.3409 0.0317 -0.0111 -0.0224 0.0046 0.0216 -0.0068 ( 39.79%) -0.6308* N 10 s( 32.03%)p 2.12( 67.89%)d 0.00( 0.08%) 0.0000 0.5660 -0.0017 0.0012 0.6845 0.0188 -0.1725 0.0002 -0.4245 0.0059 -0.0177 -0.0188 0.0058 0.0094 0.0024 33. (0.01631) BD*( 1) C 1- H 22 ( 38.14%) 0.6175* C 1 s( 21.65%)p 3.61( 78.24%)d 0.00( 0.10%) 0.0000 -0.4649 -0.0192 -0.0023 -0.4945 0.0169 0.3310 -0.0096 -0.6540 0.0139 0.0109 -0.0232 0.0154 -0.0039 -0.0107 ( 61.86%) -0.7865* H 22 s(100.00%) -1.0000 -0.0030 34. (0.00578) BD*( 1) C 2- H 3 ( 38.50%) 0.6205* C 2 s( 23.88%)p 3.18( 76.04%)d 0.00( 0.09%) 0.0000 -0.4886 -0.0002 -0.0009 0.3894 -0.0065 0.7250 0.0051 -0.2880 0.0125 -0.0189 0.0078 0.0143 0.0127 0.0096 ( 61.50%) -0.7842* H 3 s(100.00%) -1.0000 -0.0006 35. (0.00882) BD*( 1) C 2- H 4 ( 38.79%) 0.6228* C 2 s( 23.77%)p 3.20( 76.14%)d 0.00( 0.09%) 0.0000 -0.4875 -0.0019 -0.0011 0.4318 -0.0047 -0.2806 0.0139 0.7043 0.0094 0.0085 -0.0203 0.0136 -0.0031 -0.0143 ( 61.21%) -0.7824* H 4 s(100.00%) -1.0000 -0.0013 36. (0.00703) BD*( 1) C 2- H 5 ( 38.41%) 0.6197* C 2 s( 23.62%)p 3.23( 76.29%)d 0.00( 0.09%) 0.0000 -0.4860 -0.0005 -0.0010 -0.8127 0.0066 0.2062 0.0111 0.2441 0.0079 0.0106 0.0130 -0.0034 -0.0214 0.0114 ( 61.59%) -0.7848* H 5 s(100.00%) -1.0000 -0.0010 37. (0.00577) BD*( 1) C 6- H 7 ( 37.96%) 0.6162* C 6 s( 24.02%)p 3.16( 75.90%)d 0.00( 0.08%) 0.0000 -0.4901 -0.0003 -0.0010 -0.0232 -0.0061 -0.6059 -0.0043 -0.6254 0.0104 -0.0009 -0.0007 -0.0251 0.0118 -0.0087 ( 62.04%) -0.7876* H 7 s(100.00%) -1.0000 -0.0011 38. (0.00534) BD*( 1) C 6- H 8 ( 38.69%) 0.6220* C 6 s( 23.43%)p 3.26( 76.48%)d 0.00( 0.09%) 0.0000 -0.4840 -0.0014 -0.0011 -0.8234 -0.0023 0.2005 -0.0157 0.2153 0.0018 0.0126 0.0125 -0.0029 -0.0207 0.0122 ( 61.31%) -0.7830* H 8 s(100.00%) -1.0000 -0.0003 39. (0.00879) BD*( 1) C 6- H 9 ( 38.75%) 0.6225* C 6 s( 23.92%)p 3.18( 76.00%)d 0.00( 0.09%) 0.0000 -0.4890 -0.0019 -0.0011 0.3872 -0.0126 -0.3434 -0.0134 0.7013 0.0004 0.0082 -0.0185 0.0161 -0.0015 -0.0144 ( 61.25%) -0.7826* H 9 s(100.00%) -1.0000 -0.0010 40. (0.03045) BD*( 1) N 10- C 11 ( 39.82%) 0.6310* N 10 s( 32.19%)p 2.10( 67.73%)d 0.00( 0.08%) 0.0000 -0.5674 0.0028 -0.0011 0.6912 0.0159 -0.1498 -0.0109 0.4203 -0.0075 -0.0036 -0.0192 0.0031 -0.0202 -0.0023 ( 60.18%) -0.7758* C 11 s( 23.71%)p 3.21( 76.18%)d 0.00( 0.12%) 0.0000 -0.4865 0.0200 0.0003 -0.7781 -0.0135 0.1760 -0.0074 -0.3521 -0.0324 0.0095 -0.0222 0.0049 -0.0222 0.0071 41. (0.01084) BD*( 1) N 10- H 21 ( 30.89%) 0.5558* N 10 s( 22.23%)p 3.49( 77.63%)d 0.01( 0.14%) 0.0000 -0.4715 -0.0008 0.0018 0.1335 -0.0013 0.5804 -0.0048 -0.6488 -0.0261 -0.0084 0.0076 0.0310 0.0161 0.0060 ( 69.11%) -0.8313* H 21 s(100.00%) -1.0000 -0.0044 42. (0.01745) BD*( 1) C 11- C 12 ( 49.72%) 0.7052* C 11 s( 27.22%)p 2.67( 72.73%)d 0.00( 0.05%) 0.0000 -0.5217 0.0044 0.0011 -0.0811 0.0026 -0.6002 -0.0114 0.6003 -0.0074 -0.0018 0.0032 0.0191 0.0101 -0.0059 ( 50.28%) -0.7091* C 12 s( 28.65%)p 2.49( 71.29%)d 0.00( 0.06%) 0.0000 -0.5352 0.0064 0.0037 0.0325 0.0036 0.6097 -0.0018 -0.5831 -0.0088 -0.0010 0.0010 0.0206 0.0106 -0.0043 43. (0.03244) BD*( 1) C 11- C 16 ( 50.25%) 0.7089* C 11 s( 27.31%)p 2.66( 72.63%)d 0.00( 0.05%) 0.0000 -0.5226 0.0026 0.0009 0.3491 0.0097 0.7141 0.0051 0.3071 -0.0071 -0.0157 -0.0062 -0.0117 0.0092 0.0054 ( 49.75%) -0.7054* C 16 s( 28.78%)p 2.47( 71.17%)d 0.00( 0.05%) 0.0000 -0.5364 0.0048 0.0034 -0.4053 0.0014 -0.6789 0.0015 -0.2941 -0.0082 -0.0152 -0.0069 -0.0111 0.0082 0.0071 44. (0.02067) BD*( 1) C 11- H 20 ( 37.98%) 0.6163* C 11 s( 21.79%)p 3.58( 78.11%)d 0.00( 0.10%) 0.0000 -0.4664 -0.0192 -0.0023 0.5128 -0.0224 -0.3126 0.0036 -0.6478 0.0135 0.0116 0.0241 -0.0132 -0.0048 -0.0096 ( 62.02%) -0.7875* H 20 s(100.00%) -1.0000 -0.0040 45. (0.00649) BD*( 1) C 12- H 13 ( 37.92%) 0.6158* C 12 s( 24.13%)p 3.14( 75.78%)d 0.00( 0.08%) 0.0000 -0.4912 -0.0010 -0.0010 -0.3919 0.0074 -0.7107 -0.0038 -0.3146 0.0121 -0.0183 -0.0087 -0.0153 0.0115 0.0081 ( 62.08%) -0.7879* H 13 s(100.00%) -1.0000 -0.0013 46. (0.00943) BD*( 1) C 12- H 14 ( 38.82%) 0.6231* C 12 s( 23.71%)p 3.21( 76.20%)d 0.00( 0.09%) 0.0000 -0.4869 -0.0027 -0.0012 -0.4418 0.0047 0.2690 -0.0155 0.7029 0.0096 0.0087 0.0207 -0.0133 -0.0033 -0.0140 ( 61.18%) -0.7822* H 14 s(100.00%) -1.0000 -0.0015 47. (0.00500) BD*( 1) C 12- H 15 ( 38.37%) 0.6194* C 12 s( 23.48%)p 3.26( 76.43%)d 0.00( 0.09%) 0.0000 -0.4846 -0.0006 -0.0010 0.8055 -0.0084 -0.2229 -0.0120 0.2561 0.0077 0.0107 -0.0134 0.0037 -0.0213 0.0111 ( 61.63%) -0.7850* H 15 s(100.00%) -1.0000 -0.0002 48. (0.00564) BD*( 1) C 16- H 17 ( 38.76%) 0.6225* C 16 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0000 -0.4848 0.0001 -0.0010 0.0352 0.0081 0.6255 0.0068 -0.6093 0.0106 -0.0017 0.0012 0.0258 0.0128 -0.0074 ( 61.24%) -0.7826* H 17 s(100.00%) -1.0000 -0.0005 49. (0.00704) BD*( 1) C 16- H 18 ( 38.50%) 0.6205* C 16 s( 23.58%)p 3.24( 76.33%)d 0.00( 0.09%) 0.0000 -0.4856 -0.0009 -0.0010 0.8193 0.0017 -0.2032 0.0140 0.2248 0.0024 0.0119 -0.0123 0.0031 -0.0208 0.0122 ( 61.50%) -0.7842* H 18 s(100.00%) -1.0000 -0.0012 50. (0.00896) BD*( 1) C 16- H 19 ( 38.60%) 0.6213* C 16 s( 24.11%)p 3.14( 75.81%)d 0.00( 0.09%) 0.0000 -0.4910 -0.0012 -0.0010 -0.4025 0.0115 0.3246 0.0122 0.7003 0.0016 0.0085 0.0189 -0.0154 -0.0019 -0.0139 ( 61.40%) -0.7836* H 19 s(100.00%) -1.0000 -0.0012 51. (0.00427) RY ( 1) C 1 s( 0.80%)p99.99( 92.14%)d 8.87( 7.06%) 0.0000 0.0114 0.0875 0.0135 -0.0315 -0.4380 0.0213 0.0699 -0.0189 -0.8503 -0.1346 0.2074 -0.0775 0.0015 0.0589 52. (0.00322) RY ( 2) C 1 s( 0.48%)p99.99( 84.83%)d30.44( 14.69%) 0.0000 0.0084 0.0557 0.0407 0.0013 0.3229 0.0147 -0.8241 0.0213 -0.2535 -0.1906 -0.1719 0.2173 -0.1613 0.0882 53. (0.00112) RY ( 3) C 1 s( 9.90%)p 6.09( 60.25%)d 3.02( 29.85%) 0.0000 0.0069 0.3074 -0.0664 -0.0047 0.5582 0.0070 0.5028 -0.0027 -0.1950 -0.4119 -0.1397 0.2662 0.0439 0.1912 54. (0.00094) RY ( 4) C 1 s( 0.17%)p99.99( 31.71%)d99.99( 68.12%) 0.0000 -0.0089 -0.0058 0.0401 0.0096 -0.4693 0.0146 0.0380 0.0007 0.3083 -0.4569 0.1062 0.4785 -0.4608 0.1409 55. (0.00048) RY ( 5) C 1 s( 43.54%)p 0.04( 1.83%)d 1.25( 54.63%) 0.0000 0.0040 0.6528 -0.0962 -0.0391 0.0893 0.0083 -0.0416 0.0040 0.0838 0.3310 0.3399 -0.2236 -0.4675 0.2295 56. (0.00039) RY ( 6) C 1 s( 2.55%)p 3.99( 10.17%)d34.24( 87.28%) 0.0000 -0.0072 0.1564 0.0314 0.0073 -0.2598 0.0007 -0.0930 -0.0175 0.1588 -0.1997 -0.3993 -0.3821 0.2785 0.6707 57. (0.00026) RY ( 7) C 1 s( 33.19%)p 0.29( 9.54%)d 1.73( 57.27%) 0.0000 -0.0026 0.5544 -0.1567 0.0036 -0.1685 0.0033 -0.1849 -0.0181 0.1804 -0.3492 0.1167 -0.0405 0.4365 -0.4949 58. (0.00018) RY ( 8) C 1 s( 0.72%)p 1.49( 1.08%)d99.99( 98.19%) 0.0000 -0.0001 0.0830 0.0190 0.0031 -0.0569 0.0139 -0.0815 0.0017 0.0269 0.3640 0.3287 0.5888 0.5091 0.3682 59. (0.00004) RY ( 9) C 1 s( 55.94%)p 0.09( 4.77%)d 0.70( 39.30%) 60. (0.00000) RY (10) C 1 s( 52.68%)p 0.08( 4.03%)d 0.82( 43.30%) 61. (0.00211) RY ( 1) C 2 s( 4.64%)p18.61( 86.37%)d 1.94( 9.00%) 0.0000 -0.0049 0.2153 0.0023 -0.0094 -0.5109 -0.0115 -0.6597 0.0089 0.4089 -0.1395 0.0099 0.0330 0.1533 0.2140 62. (0.00119) RY ( 2) C 2 s( 0.05%)p99.99( 87.46%)d99.99( 12.50%) 0.0000 -0.0055 0.0210 0.0029 0.0143 0.8114 -0.0068 -0.3833 0.0067 0.2626 0.0685 0.2393 -0.0689 0.0601 0.2337 63. (0.00054) RY ( 3) C 2 s( 56.01%)p 0.58( 32.71%)d 0.20( 11.27%) 0.0000 -0.0084 0.7482 -0.0161 0.0088 0.0396 0.0092 -0.2262 0.0036 -0.5237 0.1732 0.1340 0.0697 -0.2247 -0.0972 64. (0.00015) RY ( 4) C 2 s( 20.23%)p 0.87( 17.60%)d 3.07( 62.17%) 0.0000 0.0064 0.4277 -0.1390 -0.0185 0.2517 -0.0005 0.1816 -0.0076 0.2815 -0.4419 -0.6093 0.1884 0.0498 -0.1313 65. (0.00006) RY ( 5) C 2 s( 17.20%)p 3.22( 55.40%)d 1.59( 27.40%) 66. (0.00001) RY ( 6) C 2 s( 0.10%)p 7.95( 0.80%)d99.99( 99.10%) 67. (0.00001) RY ( 7) C 2 s( 1.96%)p 4.80( 9.38%)d45.35( 88.67%) 68. (0.00000) RY ( 8) C 2 s( 20.12%)p 0.05( 1.07%)d 3.92( 78.81%) 69. (0.00000) RY ( 9) C 2 s( 76.95%)p 0.03( 2.22%)d 0.27( 20.83%) 70. (0.00000) RY (10) C 2 s( 2.77%)p 2.62( 7.28%)d32.43( 89.95%) 71. (0.00110) RY ( 1) H 3 s(100.00%) -0.0006 1.0000 72. (0.00100) RY ( 1) H 4 s(100.00%) -0.0013 1.0000 73. (0.00104) RY ( 1) H 5 s(100.00%) -0.0010 1.0000 74. (0.00238) RY ( 1) C 6 s( 0.89%)p99.99( 92.57%)d 7.35( 6.54%) 0.0000 -0.0026 0.0943 -0.0020 -0.0061 -0.4725 0.0106 0.5811 0.0119 0.6038 -0.0141 -0.0938 -0.1641 0.1673 0.0388 75. (0.00167) RY ( 2) C 6 s( 2.85%)p29.87( 85.19%)d 4.19( 11.96%) 0.0000 -0.0072 0.1687 0.0004 0.0110 0.7616 -0.0010 -0.0004 0.0142 0.5212 -0.1216 0.0564 -0.2635 -0.0964 0.1512 76. (0.00057) RY ( 3) C 6 s( 63.51%)p 0.45( 28.45%)d 0.13( 8.04%) 0.0000 -0.0062 0.7963 -0.0313 -0.0039 0.1223 -0.0079 0.3912 -0.0002 -0.3411 0.2170 0.0252 0.0590 -0.1105 -0.1304 77. (0.00010) RY ( 4) C 6 s( 13.81%)p 1.74( 23.98%)d 4.50( 62.21%) 78. (0.00007) RY ( 5) C 6 s( 17.02%)p 2.93( 49.85%)d 1.95( 33.13%) 79. (0.00001) RY ( 6) C 6 s( 1.50%)p 3.57( 5.35%)d62.23( 93.16%) 80. (0.00001) RY ( 7) C 6 s( 2.40%)p 0.87( 2.09%)d39.86( 95.51%) 81. (0.00000) RY ( 8) C 6 s( 14.66%)p 0.18( 2.62%)d 5.64( 82.72%) 82. (0.00000) RY ( 9) C 6 s( 1.46%)p 3.88( 5.65%)d63.79( 92.90%) 83. (0.00000) RY (10) C 6 s( 81.93%)p 0.06( 4.55%)d 0.16( 13.52%) 84. (0.00140) RY ( 1) H 7 s(100.00%) -0.0011 1.0000 85. (0.00084) RY ( 1) H 8 s(100.00%) -0.0003 1.0000 86. (0.00097) RY ( 1) H 9 s(100.00%) -0.0010 1.0000 87. (0.00503) RY ( 1) N 10 s( 5.24%)p17.72( 92.89%)d 0.36( 1.87%) 0.0000 0.0076 0.2288 -0.0037 -0.0060 -0.2991 -0.0264 -0.8780 -0.0077 -0.2603 0.0157 0.0285 0.1218 -0.0351 0.0391 88. (0.00171) RY ( 2) N 10 s( 3.62%)p22.31( 80.69%)d 4.34( 15.69%) 0.0000 0.0155 0.1894 -0.0079 -0.0032 0.1373 -0.0082 0.2593 0.0002 -0.8490 0.1670 -0.0092 -0.1305 -0.2375 0.2356 89. (0.00074) RY ( 3) N 10 s( 58.86%)p 0.49( 28.70%)d 0.21( 12.44%) 0.0000 -0.0014 0.7671 0.0108 0.0037 -0.4053 0.0083 0.2824 -0.0006 0.2073 -0.0280 -0.3286 0.0899 -0.0329 0.0801 90. (0.00071) RY ( 4) N 10 s( 29.68%)p 1.68( 49.85%)d 0.69( 20.47%) 0.0000 -0.0028 0.5446 0.0134 -0.0023 0.6586 0.0061 -0.1475 -0.0030 0.2073 0.0948 0.4207 -0.1260 0.0501 0.0185 91. (0.00022) RY ( 5) N 10 s( 0.18%)p 4.99( 0.88%)d99.99( 98.95%) 0.0000 -0.0016 0.0398 0.0133 -0.0056 -0.0759 -0.0024 0.0414 0.0014 -0.0356 -0.8819 0.2971 -0.1159 -0.3195 0.0893 92. (0.00004) RY ( 6) N 10 s( 0.04%)p99.99( 30.79%)d99.99( 69.17%) 93. (0.00001) RY ( 7) N 10 s( 3.91%)p 0.89( 3.49%)d23.67( 92.60%) 94. (0.00001) RY ( 8) N 10 s( 37.24%)p 0.04( 1.60%)d 1.64( 61.16%) 95. (0.00000) RY ( 9) N 10 s( 50.66%)p 0.02( 1.19%)d 0.95( 48.15%) 96. (0.00000) RY (10) N 10 s( 10.66%)p 0.95( 10.18%)d 7.43( 79.16%) 97. (0.00414) RY ( 1) C 11 s( 0.47%)p99.99( 88.10%)d24.09( 11.43%) 0.0000 0.0068 0.0685 0.0028 0.0318 0.5975 -0.0186 -0.1372 -0.0249 -0.7093 -0.1441 -0.2859 0.1041 0.0183 0.0245 98. (0.00325) RY ( 2) C 11 s( 0.58%)p99.99( 87.38%)d20.65( 12.04%) 0.0000 0.0173 0.0638 0.0382 0.0228 -0.6019 0.0102 -0.5273 0.0111 -0.4824 0.2450 0.1444 0.1162 0.0638 0.1481 99. (0.00122) RY ( 3) C 11 s( 0.09%)p99.99( 64.36%)d99.99( 35.55%) 0.0000 -0.0026 -0.0205 0.0223 0.0014 0.1012 -0.0065 -0.7181 -0.0025 0.3429 -0.3349 -0.2482 -0.3084 -0.2651 0.1277 100. (0.00081) RY ( 4) C 11 s( 1.49%)p23.57( 35.14%)d42.50( 63.37%) 0.0000 0.0080 0.1109 -0.0504 -0.0001 -0.4054 -0.0167 0.3095 0.0048 -0.3017 -0.6803 -0.0335 -0.4019 -0.0668 -0.0607 101. (0.00045) RY ( 5) C 11 s( 6.38%)p 0.83( 5.27%)d13.85( 88.35%) 0.0000 0.0062 0.2471 -0.0515 0.0300 -0.1482 -0.0062 0.1564 0.0205 -0.0704 0.4126 -0.4621 -0.1176 -0.6576 -0.2311 102. (0.00043) RY ( 6) C 11 s( 66.38%)p 0.05( 3.08%)d 0.46( 30.54%) 0.0000 -0.0006 0.8009 -0.1491 0.0208 0.0186 -0.0100 0.0716 -0.0130 0.1570 -0.0804 -0.0262 0.2107 0.0640 0.4998 103. (0.00027) RY ( 7) C 11 s( 9.92%)p 0.46( 4.58%)d 8.62( 85.51%) 0.0000 0.0006 0.2948 -0.1109 0.0003 -0.0948 0.0014 -0.1557 -0.0126 0.1114 0.0436 -0.3864 -0.0678 0.6052 -0.5770 104. (0.00017) RY ( 8) C 11 s( 2.09%)p 1.17( 2.45%)d45.63( 95.46%) 0.0000 0.0018 0.1402 -0.0354 0.0055 -0.0220 0.0157 -0.1440 -0.0069 0.0541 -0.3593 0.2688 0.6291 -0.3317 -0.4974 105. (0.00004) RY ( 9) C 11 s( 61.62%)p 0.08( 5.07%)d 0.54( 33.31%) 106. (0.00000) RY (10) C 11 s( 50.94%)p 0.10( 4.93%)d 0.87( 44.13%) 107. (0.00215) RY ( 1) C 12 s( 1.07%)p83.85( 89.65%)d 8.68( 9.28%) 0.0000 -0.0004 0.1033 -0.0042 0.0151 0.7087 0.0099 0.4578 0.0089 0.4293 -0.1816 0.0537 -0.0615 0.1551 0.1705 108. (0.00154) RY ( 2) C 12 s( 4.26%)p19.77( 84.22%)d 2.70( 11.52%) 0.0000 -0.0095 0.2061 0.0033 -0.0116 -0.6316 0.0083 0.6131 0.0096 0.2590 0.0366 -0.2153 0.0282 0.0810 0.2452 109. (0.00042) RY ( 3) C 12 s( 58.17%)p 0.51( 29.76%)d 0.21( 12.07%) 0.0000 -0.0066 0.7613 -0.0461 0.0033 0.0917 -0.0100 0.2074 0.0034 -0.4961 -0.0620 0.1645 -0.1710 -0.1836 -0.1638 110. (0.00010) RY ( 4) C 12 s( 29.09%)p 2.29( 66.50%)d 0.15( 4.41%) 0.0000 0.0140 0.4780 -0.2495 0.0010 -0.1166 0.0045 -0.4582 -0.0159 0.6642 0.0544 0.0791 -0.0493 -0.0883 -0.1571 111. (0.00007) RY ( 5) C 12 s( 3.40%)p 2.85( 9.69%)d25.59( 86.92%) 112. (0.00002) RY ( 6) C 12 s( 0.11%)p18.81( 2.12%)d99.99( 97.77%) 113. (0.00001) RY ( 7) C 12 s( 4.29%)p 1.66( 7.11%)d20.66( 88.60%) 114. (0.00001) RY ( 8) C 12 s( 0.18%)p35.62( 6.48%)d99.99( 93.33%) 115. (0.00000) RY ( 9) C 12 s( 18.20%)p 0.06( 1.04%)d 4.44( 80.75%) 116. (0.00000) RY (10) C 12 s( 81.26%)p 0.05( 3.70%)d 0.19( 15.04%) 117. (0.00136) RY ( 1) H 13 s(100.00%) -0.0013 1.0000 118. (0.00101) RY ( 1) H 14 s(100.00%) -0.0015 1.0000 119. (0.00074) RY ( 1) H 15 s(100.00%) -0.0002 1.0000 120. (0.00210) RY ( 1) C 16 s( 5.30%)p16.53( 87.65%)d 1.33( 7.04%) 0.0000 -0.0062 0.2302 0.0007 0.0009 0.1505 -0.0098 -0.5971 0.0129 0.7051 -0.0467 0.0660 0.2082 0.1123 0.0891 121. (0.00134) RY ( 2) C 16 s( 0.02%)p99.99( 87.00%)d99.99( 12.97%) 0.0000 -0.0042 0.0146 -0.0038 -0.0140 -0.8361 0.0034 0.2559 0.0086 0.3244 -0.1407 -0.1078 0.2326 -0.1384 0.1583 122. (0.00056) RY ( 3) C 16 s( 56.37%)p 0.48( 27.19%)d 0.29( 16.44%) 0.0000 -0.0074 0.7506 -0.0121 -0.0016 -0.2344 0.0125 -0.3186 -0.0054 -0.3395 0.1437 -0.1073 -0.1373 -0.3159 -0.1169 123. (0.00013) RY ( 4) C 16 s( 21.49%)p 0.76( 16.42%)d 2.89( 62.09%) 0.0000 0.0069 0.4344 -0.1617 0.0151 -0.0605 -0.0157 0.3869 -0.0009 0.1019 0.2140 0.4346 -0.0150 0.5994 -0.1635 124. (0.00005) RY ( 5) C 16 s( 11.60%)p 5.34( 61.93%)d 2.28( 26.47%) 125. (0.00001) RY ( 6) C 16 s( 3.46%)p 2.31( 8.00%)d25.57( 88.54%) 126. (0.00001) RY ( 7) C 16 s( 4.07%)p 0.11( 0.43%)d23.44( 95.49%) 127. (0.00000) RY ( 8) C 16 s( 7.43%)p 0.59( 4.42%)d11.87( 88.16%) 128. (0.00000) RY ( 9) C 16 s( 13.88%)p 0.33( 4.51%)d 5.88( 81.61%) 129. (0.00000) RY (10) C 16 s( 76.41%)p 0.04( 2.72%)d 0.27( 20.86%) 130. (0.00107) RY ( 1) H 17 s(100.00%) -0.0005 1.0000 131. (0.00121) RY ( 1) H 18 s(100.00%) -0.0012 1.0000 132. (0.00111) RY ( 1) H 19 s(100.00%) -0.0012 1.0000 133. (0.00212) RY ( 1) H 20 s(100.00%) -0.0040 1.0000 134. (0.00221) RY ( 1) H 21 s(100.00%) -0.0044 1.0000 135. (0.00196) RY ( 1) H 22 s(100.00%) -0.0030 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 =============================================================================== 8. LP ( 1) N 10 -- -- 60.1 76.6 -- -- -- -- 9. BD ( 1) C 1- C 2 135.4 267.6 135.1 263.9 2.6 -- -- -- 10. BD ( 1) C 1- C 6 108.9 59.8 108.9 61.8 1.9 -- -- -- 11. BD ( 1) C 1- N 10 62.3 165.4 65.1 166.2 2.9 119.8 345.0 2.1 19. BD ( 1) N 10- C 11 117.6 169.2 119.5 168.8 1.9 64.5 348.1 2.4 20. BD ( 1) N 10- H 21 45.2 256.7 43.3 256.9 1.9 -- -- -- 21. BD ( 1) C 11- C 12 134.0 85.6 134.0 83.2 1.7 -- -- -- 22. BD ( 1) C 11- C 16 110.8 240.0 110.7 242.7 2.4 -- -- -- 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 8. LP ( 1) N 10 30. BD*( 1) C 1- C 2 9.40 0.62 0.068 8. LP ( 1) N 10 31. BD*( 1) C 1- C 6 3.37 0.62 0.041 8. LP ( 1) N 10 42. BD*( 1) C 11- C 12 0.70 0.62 0.019 8. LP ( 1) N 10 43. BD*( 1) C 11- C 16 9.22 0.61 0.067 8. LP ( 1) N 10 44. BD*( 1) C 11- H 20 1.87 0.69 0.032 8. LP ( 1) N 10 49. BD*( 1) C 16- H 18 0.62 0.69 0.018 8. LP ( 1) N 10 52. RY ( 2) C 1 0.66 1.18 0.025 8. LP ( 1) N 10 53. RY ( 3) C 1 0.67 1.52 0.028 8. LP ( 1) N 10 98. RY ( 2) C 11 0.70 1.09 0.025 8. LP ( 1) N 10 99. RY ( 3) C 11 0.57 1.53 0.026 9. BD ( 1) C 1- C 2 37. BD*( 1) C 6- H 7 1.48 0.98 0.034 9. BD ( 1) C 1- C 2 74. RY ( 1) C 6 0.81 1.38 0.030 9. BD ( 1) C 1- C 2 87. RY ( 1) N 10 0.68 1.47 0.028 9. BD ( 1) C 1- C 2 135. RY ( 1) H 22 0.51 1.16 0.022 10. BD ( 1) C 1- C 6 34. BD*( 1) C 2- H 3 1.63 0.96 0.035 10. BD ( 1) C 1- C 6 41. BD*( 1) N 10- H 21 1.25 0.97 0.031 10. BD ( 1) C 1- C 6 61. RY ( 1) C 2 1.14 1.44 0.036 10. BD ( 1) C 1- C 6 87. RY ( 1) N 10 1.01 1.47 0.034 10. BD ( 1) C 1- C 6 135. RY ( 1) H 22 0.51 1.16 0.022 11. BD ( 1) C 1- N 10 36. BD*( 1) C 2- H 5 0.94 1.05 0.028 11. BD ( 1) C 1- N 10 38. BD*( 1) C 6- H 8 1.10 1.06 0.030 11. BD ( 1) C 1- N 10 44. BD*( 1) C 11- H 20 0.55 1.06 0.022 11. BD ( 1) C 1- N 10 97. RY ( 1) C 11 1.16 1.71 0.040 12. BD ( 1) C 1- H 22 35. BD*( 1) C 2- H 4 3.00 0.91 0.047 12. BD ( 1) C 1- H 22 39. BD*( 1) C 6- H 9 3.04 0.92 0.047 12. BD ( 1) C 1- H 22 40. BD*( 1) N 10- C 11 4.41 0.83 0.054 12. BD ( 1) C 1- H 22 62. RY ( 2) C 2 0.50 1.40 0.024 12. BD ( 1) C 1- H 22 75. RY ( 2) C 6 0.56 1.38 0.025 13. BD ( 1) C 2- H 3 31. BD*( 1) C 1- C 6 2.69 0.85 0.043 14. BD ( 1) C 2- H 4 33. BD*( 1) C 1- H 22 2.04 0.92 0.039 14. BD ( 1) C 2- H 4 52. RY ( 2) C 1 0.58 1.41 0.025 15. BD ( 1) C 2- H 5 32. BD*( 1) C 1- N 10 4.30 0.83 0.053 16. BD ( 1) C 6- H 7 30. BD*( 1) C 1- C 2 2.89 0.83 0.044 17. BD ( 1) C 6- H 8 32. BD*( 1) C 1- N 10 3.70 0.83 0.049 18. BD ( 1) C 6- H 9 33. BD*( 1) C 1- H 22 1.95 0.92 0.038 19. BD ( 1) N 10- C 11 47. BD*( 1) C 12- H 15 1.11 1.06 0.031 19. BD ( 1) N 10- C 11 49. BD*( 1) C 16- H 18 0.94 1.05 0.028 19. BD ( 1) N 10- C 11 51. RY ( 1) C 1 1.48 1.63 0.044 20. BD ( 1) N 10- H 21 31. BD*( 1) C 1- C 6 2.60 0.93 0.044 20. BD ( 1) N 10- H 21 42. BD*( 1) C 11- C 12 3.62 0.94 0.052 21. BD ( 1) C 11- C 12 41. BD*( 1) N 10- H 21 1.61 0.98 0.035 21. BD ( 1) C 11- C 12 44. BD*( 1) C 11- H 20 0.54 0.97 0.020 21. BD ( 1) C 11- C 12 48. BD*( 1) C 16- H 17 1.50 0.96 0.034 21. BD ( 1) C 11- C 12 120. RY ( 1) C 16 1.14 1.40 0.036 21. BD ( 1) C 11- C 12 133. RY ( 1) H 20 0.51 1.17 0.022 22. BD ( 1) C 11- C 16 45. BD*( 1) C 12- H 13 1.62 0.97 0.035 22. BD ( 1) C 11- C 16 87. RY ( 1) N 10 0.80 1.47 0.031 22. BD ( 1) C 11- C 16 107. RY ( 1) C 12 0.91 1.44 0.032 23. BD ( 1) C 11- H 20 32. BD*( 1) C 1- N 10 4.48 0.82 0.054 23. BD ( 1) C 11- H 20 46. BD*( 1) C 12- H 14 3.10 0.90 0.047 23. BD ( 1) C 11- H 20 50. BD*( 1) C 16- H 19 3.07 0.91 0.047 23. BD ( 1) C 11- H 20 121. RY ( 2) C 16 0.56 1.37 0.025 24. BD ( 1) C 12- H 13 43. BD*( 1) C 11- C 16 2.88 0.84 0.044 25. BD ( 1) C 12- H 14 44. BD*( 1) C 11- H 20 2.08 0.92 0.039 26. BD ( 1) C 12- H 15 40. BD*( 1) N 10- C 11 3.91 0.84 0.051 27. BD ( 1) C 16- H 17 42. BD*( 1) C 11- C 12 2.77 0.85 0.043 28. BD ( 1) C 16- H 18 40. BD*( 1) N 10- C 11 4.06 0.84 0.052 29. BD ( 1) C 16- H 19 44. BD*( 1) C 11- H 20 1.87 0.92 0.037 29. BD ( 1) C 16- H 19 97. RY ( 1) C 11 0.51 1.58 0.025 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H15N) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.20905 2. CR ( 1) C 2 2.00000 -10.16845 3. CR ( 1) C 6 2.00000 -10.16250 4. CR ( 1) N 10 2.00000 -14.30376 5. CR ( 1) C 11 2.00000 -10.20869 6. CR ( 1) C 12 2.00000 -10.16879 7. CR ( 1) C 16 2.00000 -10.16776 8. LP ( 1) N 10 1.91604 -0.23049 30(v),43(v),31(v),44(v) 42(v),98(v),53(v),52(v) 49(r),99(v) 9. BD ( 1) C 1- C 2 1.98984 -0.50336 37(v),74(v),87(v),135(v) 10. BD ( 1) C 1- C 6 1.98567 -0.49895 34(v),41(v),61(v),87(v) 135(v) 11. BD ( 1) C 1- N 10 1.98762 -0.59494 97(v),38(v),36(v),44(v) 12. BD ( 1) C 1- H 22 1.97027 -0.44839 40(v),39(v),35(v),75(v) 62(v) 13. BD ( 1) C 2- H 3 1.99035 -0.45690 31(v) 14. BD ( 1) C 2- H 4 1.99050 -0.45812 33(v),52(v) 15. BD ( 1) C 2- H 5 1.98713 -0.45572 32(v) 16. BD ( 1) C 6- H 7 1.98980 -0.44700 30(v) 17. BD ( 1) C 6- H 8 1.98764 -0.45121 32(v) 18. BD ( 1) C 6- H 9 1.99100 -0.45287 33(v) 19. BD ( 1) N 10- C 11 1.98802 -0.59674 51(v),47(v),49(v) 20. BD ( 1) N 10- H 21 1.98114 -0.54340 42(v),31(v) 21. BD ( 1) C 11- C 12 1.98492 -0.50596 41(v),48(v),120(v),44(g) 133(v) 22. BD ( 1) C 11- C 16 1.98909 -0.50187 45(v),107(v),87(v) 23. BD ( 1) C 11- H 20 1.96956 -0.44450 32(v),46(v),50(v),121(v) 24. BD ( 1) C 12- H 13 1.98974 -0.45363 43(v) 25. BD ( 1) C 12- H 14 1.99030 -0.45801 44(v) 26. BD ( 1) C 12- H 15 1.98721 -0.45558 40(v) 27. BD ( 1) C 16- H 17 1.98987 -0.45685 42(v) 28. BD ( 1) C 16- H 18 1.98772 -0.45559 40(v) 29. BD ( 1) C 16- H 19 1.99134 -0.45757 44(v),97(v) ------ non-Lewis ---------------------------------- 30. BD*( 1) C 1- C 2 0.03284 0.38569 31. BD*( 1) C 1- C 6 0.02270 0.39115 32. BD*( 1) C 1- N 10 0.03073 0.37646 33. BD*( 1) C 1- H 22 0.01631 0.46216 34. BD*( 1) C 2- H 3 0.00578 0.46035 35. BD*( 1) C 2- H 4 0.00882 0.45837 36. BD*( 1) C 2- H 5 0.00703 0.45772 37. BD*( 1) C 6- H 7 0.00577 0.47548 38. BD*( 1) C 6- H 8 0.00534 0.46152 39. BD*( 1) C 6- H 9 0.00879 0.46811 40. BD*( 1) N 10- C 11 0.03045 0.37953 41. BD*( 1) N 10- H 21 0.01084 0.47274 42. BD*( 1) C 11- C 12 0.01745 0.39438 43. BD*( 1) C 11- C 16 0.03244 0.38322 44. BD*( 1) C 11- H 20 0.02067 0.46346 45. BD*( 1) C 12- H 13 0.00649 0.47032 46. BD*( 1) C 12- H 14 0.00943 0.45822 47. BD*( 1) C 12- H 15 0.00500 0.46026 48. BD*( 1) C 16- H 17 0.00564 0.45522 49. BD*( 1) C 16- H 18 0.00704 0.45661 50. BD*( 1) C 16- H 19 0.00896 0.46560 51. RY ( 1) C 1 0.00427 1.03795 52. RY ( 2) C 1 0.00322 0.94951 53. RY ( 3) C 1 0.00112 1.28663 54. RY ( 4) C 1 0.00094 1.73333 55. RY ( 5) C 1 0.00048 1.94201 56. RY ( 6) C 1 0.00039 1.90339 57. RY ( 7) C 1 0.00026 1.84854 58. RY ( 8) C 1 0.00018 1.98899 59. RY ( 9) C 1 0.00004 3.37181 60. RY (10) C 1 0.00000 2.86789 61. RY ( 1) C 2 0.00211 0.93779 62. RY ( 2) C 2 0.00119 0.94985 63. RY ( 3) C 2 0.00054 1.24941 64. RY ( 4) C 2 0.00015 1.76243 65. RY ( 5) C 2 0.00006 1.21660 66. RY ( 6) C 2 0.00001 1.95307 67. RY ( 7) C 2 0.00001 1.81055 68. RY ( 8) C 2 0.00000 2.33839 69. RY ( 9) C 2 0.00000 3.61387 70. RY (10) C 2 0.00000 2.04381 71. RY ( 1) H 3 0.00110 0.69978 72. RY ( 1) H 4 0.00100 0.75671 73. RY ( 1) H 5 0.00104 0.67442 74. RY ( 1) C 6 0.00238 0.87861 75. RY ( 2) C 6 0.00167 0.92927 76. RY ( 3) C 6 0.00057 1.26250 77. RY ( 4) C 6 0.00010 1.80258 78. RY ( 5) C 6 0.00007 1.31144 79. RY ( 6) C 6 0.00001 1.82811 80. RY ( 7) C 6 0.00001 1.96656 81. RY ( 8) C 6 0.00000 2.17357 82. RY ( 9) C 6 0.00000 2.10157 83. RY (10) C 6 0.00000 3.65110 84. RY ( 1) H 7 0.00140 0.67932 85. RY ( 1) H 8 0.00084 0.67961 86. RY ( 1) H 9 0.00097 0.75559 87. RY ( 1) N 10 0.00503 0.97151 88. RY ( 2) N 10 0.00171 1.31148 89. RY ( 3) N 10 0.00074 1.61719 90. RY ( 4) N 10 0.00071 1.60072 91. RY ( 5) N 10 0.00022 1.97524 92. RY ( 6) N 10 0.00004 1.78427 93. RY ( 7) N 10 0.00001 1.91383 94. RY ( 8) N 10 0.00001 2.68491 95. RY ( 9) N 10 0.00000 3.00241 96. RY (10) N 10 0.00000 2.34111 97. RY ( 1) C 11 0.00414 1.11778 98. RY ( 2) C 11 0.00325 0.86024 99. RY ( 3) C 11 0.00122 1.30007 100. RY ( 4) C 11 0.00081 1.65383 101. RY ( 5) C 11 0.00045 2.12937 102. RY ( 6) C 11 0.00043 1.72478 103. RY ( 7) C 11 0.00027 1.96349 104. RY ( 8) C 11 0.00017 1.99086 105. RY ( 9) C 11 0.00004 3.49384 106. RY (10) C 11 0.00000 2.69782 107. RY ( 1) C 12 0.00215 0.94217 108. RY ( 2) C 12 0.00154 0.95391 109. RY ( 3) C 12 0.00042 1.29077 110. RY ( 4) C 12 0.00010 1.11454 111. RY ( 5) C 12 0.00007 1.90067 112. RY ( 6) C 12 0.00002 1.90801 113. RY ( 7) C 12 0.00001 1.86215 114. RY ( 8) C 12 0.00001 2.02027 115. RY ( 9) C 12 0.00000 2.25594 116. RY (10) C 12 0.00000 3.65755 117. RY ( 1) H 13 0.00136 0.70668 118. RY ( 1) H 14 0.00101 0.76072 119. RY ( 1) H 15 0.00074 0.67441 120. RY ( 1) C 16 0.00210 0.89454 121. RY ( 2) C 16 0.00134 0.92149 122. RY ( 3) C 16 0.00056 1.32318 123. RY ( 4) C 16 0.00013 1.81786 124. RY ( 5) C 16 0.00005 1.09116 125. RY ( 6) C 16 0.00001 1.82388 126. RY ( 7) C 16 0.00001 2.04497 127. RY ( 8) C 16 0.00000 1.99597 128. RY ( 9) C 16 0.00000 2.36019 129. RY (10) C 16 0.00000 3.54520 130. RY ( 1) H 17 0.00107 0.67577 131. RY ( 1) H 18 0.00121 0.67381 132. RY ( 1) H 19 0.00111 0.75164 133. RY ( 1) H 20 0.00212 0.66328 134. RY ( 1) H 21 0.00221 0.70110 135. RY ( 1) H 22 0.00196 0.66145 ------------------------------- Total Lewis 57.63474 ( 99.3702%) Valence non-Lewis 0.29852 ( 0.5147%) Rydberg non-Lewis 0.06674 ( 0.1151%) ------------------------------- Total unit 1 58.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 10 1 END BOND S 1 2 S 1 6 S 1 10 S 1 22 S 2 3 S 2 4 S 2 5 S 6 7 S 6 8 S 6 9 S 10 11 S 10 21 S 11 12 S 11 16 S 11 20 S 12 13 S 12 14 S 12 15 S 16 17 S 16 18 S 16 19 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3492504 words of 99932666 available 11 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 11 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.36526, f(w)=0.84393 converged after 36 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.36526 0.01153 0.84393 0.87233 0.87233 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 1 0 0 0 1 0 0 0 0 0 0 0 2. C 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 3. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6. C 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 10. N 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 11. C 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 1 0 12. C 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 0 13. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 16. C 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 17. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 18. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 19. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 20. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 21. H 0 0 0 0 0 0 0 0 0 1 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 Atom 18 19 20 21 22 ---- --- --- --- --- --- 1. C 0 0 0 0 1 2. C 0 0 0 0 0 3. H 0 0 0 0 0 4. H 0 0 0 0 0 5. H 0 0 0 0 0 6. C 0 0 0 0 0 7. H 0 0 0 0 0 8. H 0 0 0 0 0 9. H 0 0 0 0 0 10. N 0 0 0 1 0 11. C 0 0 1 0 0 12. C 0 0 0 0 0 13. H 0 0 0 0 0 14. H 0 0 0 0 0 15. H 0 0 0 0 0 16. C 1 1 0 0 0 17. H 0 0 0 0 0 18. H 0 0 0 0 0 19. H 0 0 0 0 0 20. H 0 0 0 0 0 21. H 0 0 0 0 0 22. H 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 83.93 2 1.42 ( C 1- C 2), C 1- N 10, C 2, ( N 10) 3 1.40 N 10- C 11, ( C 11- C 16), ( N 10), C 16 4 0.73 ( C 1- C 6), C 1- N 10, C 6, ( N 10) 5 0.62 N 10- C 11, ( N 10- H 21), ( C 11- C 12), C 12 6 0.59 C 1- C 2, ( C 1- N 10), ( C 2- H 5), N 10 7 0.59 ( N 10- C 11), C 11- C 12, ( C 12- H 15), N 10 8 0.56 C 1- C 6, ( C 1- N 10), ( C 6- H 8), N 10 9 0.56 ( N 10- C 11), C 11- C 16, ( C 16- H 18), N 10 10 0.53 N 10- C 11, ( C 11- H 20), ( N 10), H 20 11 0.53 C 11- C 12, ( C 11- H 20), ( C 12- H 14), H 14 12 0.50 C 11- C 16, ( C 11- H 20), ( C 16- H 19), H 19 13 0.50 C 1- C 2, ( C 1- H 22), ( C 2- H 4), H 4 14 0.49 C 1- C 6, ( C 1- H 22), ( C 6- H 9), H 9 15 0.44 C 1- C 6, ( C 1- N 10), ( C 6- H 8), H 8 16 0.44 ( C 1- N 10), N 10- C 11, ( C 11- H 20), C 1 17 0.44 C 1- C 2, ( C 1- H 22), ( C 2- H 4), H 22 18 0.43 C 11- C 12, ( C 11- C 16), ( C 12- H 13), H 13 19 0.43 C 1- N 10, ( C 1- H 22), ( N 10- C 11), C 11 20 0.43 ( N 10- C 11), C 11- C 12, ( C 12- H 15), H 15 21 0.41 C 1- C 6, ( C 1- H 22), ( C 6- H 9), H 22 22 0.39 ( C 1- C 2), C 1- C 6, ( C 6- H 7), H 7 23 0.38 ( C 11- C 12), C 11- C 16, ( C 16- H 17), C 12 24 0.37 C 11- C 12, ( C 11- C 16), ( C 12- H 13), C 16 25 0.37 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 26 0.36 C 1- C 2, ( C 1- C 6), ( C 2- H 3), H 3 27 0.35 C 11- C 12, ( C 11- H 20), ( C 12- H 14), H 20 28 0.35 C 1- C 2, ( C 1- C 6), ( C 2- H 3), C 6 29 0.34 ( C 11- C 12), C 11- C 16, ( C 16- H 17), H 17 30 0.34 N 10- C 11, ( N 10- H 21), ( C 11- C 12), H 21 31 0.29 C 11- C 16, ( C 11- H 20), ( C 16- H 19), H 20 32 0.28 ( C 1- C 6), C 1- N 10, ( N 10- H 21), H 21 33 0.19 ( C 1- C 6), C 1- N 10, ( N 10- H 21), C 6 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0044 1.0005 0.0000 0.0000 0.0000 1.0076 0.0000 0.0000 0.0000 c --- 0.9736 0.0000 0.0000 0.0000 0.9735 0.0000 0.0000 0.0000 i --- 0.0269 0.0000 0.0000 0.0000 0.0341 0.0000 0.0000 0.0000 2. C t 1.0005 0.0179 0.9930 0.9907 0.9941 0.0000 0.0000 0.0000 0.0000 c 0.9736 --- 0.7646 0.7686 0.7636 0.0000 0.0000 0.0000 0.0000 i 0.0269 --- 0.2284 0.2221 0.2305 0.0000 0.0000 0.0000 0.0000 3. H t 0.0000 0.9930 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7646 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2284 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.9907 0.0000 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7686 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2221 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.9941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7636 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2305 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. C t 1.0076 0.0000 0.0000 0.0000 0.0000 0.0128 0.9924 0.9899 0.9909 c 0.9735 0.0000 0.0000 0.0000 0.0000 --- 0.7535 0.7660 0.7680 i 0.0341 0.0000 0.0000 0.0000 0.0000 --- 0.2389 0.2239 0.2229 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9924 0.0039 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7535 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2389 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9899 0.0000 0.0044 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7660 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2239 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9909 0.0000 0.0000 0.0049 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7680 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2229 0.0000 0.0000 --- 10. N t 1.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7799 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. 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 12. 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 13. 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 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. 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 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. 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 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 0.9773 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2319 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 1.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7799 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. 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 4. 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 5. 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 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. 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 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. N t 0.9823 1.0131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.7806 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.2325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C t 1.0131 0.0043 1.0102 0.0000 0.0000 0.0000 0.9988 0.0000 0.0000 c 0.7806 --- 0.9779 0.0000 0.0000 0.0000 0.9732 0.0000 0.0000 i 0.2325 --- 0.0323 0.0000 0.0000 0.0000 0.0255 0.0000 0.0000 12. C t 0.0000 1.0102 0.0100 0.9919 0.9912 0.9899 0.0000 0.0000 0.0000 c 0.0000 0.9779 --- 0.7522 0.7696 0.7596 0.0000 0.0000 0.0000 i 0.0000 0.0323 --- 0.2397 0.2216 0.2302 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.9919 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7522 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2397 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.9912 0.0000 0.0053 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7696 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2216 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.9899 0.0000 0.0000 0.0043 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7596 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2302 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. C t 0.0000 0.9988 0.0000 0.0000 0.0000 0.0000 0.0177 0.9928 0.9944 c 0.0000 0.9732 0.0000 0.0000 0.0000 0.0000 --- 0.7695 0.7656 i 0.0000 0.0255 0.0000 0.0000 0.0000 0.0000 --- 0.2233 0.2287 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9928 0.0034 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7695 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2233 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9944 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7656 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2287 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9920 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7658 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2262 0.0000 0.0000 20. H t 0.0000 0.9736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.9856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3767 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 Atom 19 20 21 22 ---- ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.9773 c 0.0000 0.0000 0.0000 0.7454 i 0.0000 0.0000 0.0000 0.2319 2. C t 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 3. H t 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 4. H t 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 5. H t 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 6. C t 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 7. H t 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 8. H t 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 9. H t 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 10. N t 0.0000 0.0000 0.9856 0.0000 c 0.0000 0.0000 0.6089 0.0000 i 0.0000 0.0000 0.3767 0.0000 11. C t 0.0000 0.9736 0.0000 0.0000 c 0.0000 0.7396 0.0000 0.0000 i 0.0000 0.2340 0.0000 0.0000 12. C t 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 13. H t 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 14. H t 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 15. H t 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 16. C t 0.9920 0.0000 0.0000 0.0000 c 0.7658 0.0000 0.0000 0.0000 i 0.2262 0.0000 0.0000 0.0000 17. H t 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 18. H t 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 19. H t 0.0050 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 20. H t 0.0000 0.0117 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 21. H t 0.0000 0.0000 0.0062 0.0000 c 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 --- 0.0000 22. H t 0.0000 0.0000 0.0000 0.0085 c 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9956 3.4724 0.5232 2. C 3.9782 3.2703 0.7079 3. H 0.9930 0.7646 0.2284 4. H 0.9907 0.7686 0.2221 5. H 0.9941 0.7636 0.2305 6. C 3.9808 3.2611 0.7198 7. H 0.9924 0.7535 0.2389 8. H 0.9899 0.7660 0.2239 9. H 0.9909 0.7680 0.2229 10. N 3.0090 2.1695 0.8396 11. C 3.9957 3.4714 0.5243 12. C 3.9832 3.2594 0.7238 13. H 0.9919 0.7522 0.2397 14. H 0.9912 0.7696 0.2216 15. H 0.9899 0.7596 0.2302 16. C 3.9780 3.2742 0.7038 17. H 0.9928 0.7695 0.2233 18. H 0.9944 0.7656 0.2287 19. H 0.9920 0.7658 0.2262 20. H 0.9736 0.7396 0.2340 21. H 0.9856 0.6089 0.3767 22. H 0.9773 0.7454 0.2319 $NRTSTR STR ! Wgt = 83.93% LONE 10 1 END BOND S 1 2 S 1 6 S 1 10 S 1 22 S 2 3 S 2 4 S 2 5 S 6 7 S 6 8 S 6 9 S 10 11 S 10 21 S 11 12 S 11 16 S 11 20 S 12 13 S 12 14 S 12 15 S 16 17 S 16 18 S 16 19 END END $END Maximum scratch memory used by NBO was 3641705 words Maximum scratch memory used by G09NBO was 102570 words Read Unf file /scratch/webmo-13362/113998/Gau-9195.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C6H15N diisopropyl amine NAtoms= 22 NBasis= 135 NBsUse= 135 ICharg= 0 Multip= 1 NE= 58 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= 22 LenBuf= 4000 N= 22 0 0 0 0 Recovered energy= -292.414374630 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-9\SP\RB3LYP\6-31G(d)\C6H15N1\BESSELMAN\25-Apr-2017\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C6H15N diisopropyl amine\\0,1\C\C,1,1.542752176\H,2,1.095711679,1,111 .4540756\H,2,1.095691129,1,111.9126591,3,121.2369303,0\H,2,1.097306409 ,1,110.0820728,3,-119.5512804,0\C,1,1.538156324,2,110.8961858,3,177.87 38856,0\H,6,1.094169921,1,110.0673262,2,179.8229746,0\H,6,1.096874207, 1,110.1004546,2,-60.53514556,0\H,6,1.094335275,1,112.4434265,2,59.1317 2768,0\N,1,1.477433445,2,117.5388501,3,-51.37985131,0\C,10,1.474874608 ,1,124.5439786,2,-46.53198217,0\C,11,1.532458042,10,113.1520794,1,-55. 10029037,0\H,12,1.094041858,11,110.9219464,10,-48.83148482,0\H,12,1.09 5726869,11,112.1064142,10,72.56260774,0\H,12,1.095957456,11,109.691201 7,10,-168.4271969,0\C,11,1.544626115,12,111.0268781,13,178.8221786,0\H ,16,1.097326303,11,110.8090731,12,179.3794413,0\H,16,1.097609222,11,11 0.2890337,12,-61.7644884,0\H,16,1.094228238,11,112.483932,12,58.496625 06,0\H,11,1.100539829,12,106.2384656,13,64.133449,0\H,10,1.01677851,1, 108.2275782,2,80.97624015,0\H,1,1.098980686,2,106.3800184,3,63.4118155 5,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-292.4143746\RMSD=5.229e-09 \Dipole=0.1993967,-0.0174325,0.2528546\Quadrupole=0.9504977,1.0040201, -1.9545178,-0.429965,-0.4559546,-0.3694608\PG=C01 [X(C6H15N1)]\\@ WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 0 minutes 36.5 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 25 19:29:25 2017.