Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/112135/Gau-6507.inp" -scrdir="/scratch/webmo-13362/112135/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6508. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #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; --------------------------- C6H14N(-1) diisopropylamide --------------------------- Symbolic Z-matrix: Charge = -1 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 1 B20 2 A19 3 D18 0 Variables: B1 1.54173 B2 1.09719 B3 1.09916 B4 1.10246 B5 1.56502 B6 1.0981 B7 1.10604 B8 1.09956 B9 1.4215 B10 1.4215 B11 1.54173 B12 1.09719 B13 1.09916 B14 1.10246 B15 1.56502 B16 1.0981 B17 1.10604 B18 1.09956 B19 1.13124 B20 1.13124 A1 109.65784 A2 108.88755 A3 113.28713 A4 108.56323 A5 110.08169 A6 113.6355 A7 109.36612 A8 108.52948 A9 114.40163 A10 108.52948 A11 109.65784 A12 108.88755 A13 113.28713 A14 108.56323 A15 110.08169 A16 113.6355 A17 109.36612 A18 105.32001 A19 105.32001 D1 117.00538 D2 -122.03745 D3 174.56423 D4 178.24488 D5 -61.16303 D6 60.45056 D7 -60.87409 D8 162.88573 D9 162.88573 D10 -60.87409 D11 56.13129 D12 177.08846 D13 174.56423 D14 178.24488 D15 -61.16303 D16 60.45056 D17 63.41803 D18 63.41803 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 1.541729 3 1 0 1.033246 0.000000 1.910827 4 1 0 -0.472227 0.926583 1.897541 5 1 0 -0.537183 -0.858423 1.977575 6 6 0 -1.476928 -0.140541 -0.498227 7 1 0 -1.509042 -0.111866 -1.595485 8 1 0 -1.966198 -1.078722 -0.176104 9 1 0 -2.068639 0.709645 -0.129328 10 7 0 0.656020 1.177382 -0.451742 11 6 0 1.068452 1.134918 -1.811432 12 6 0 1.355986 2.574840 -2.281407 13 1 0 0.443277 3.178464 -2.201220 14 1 0 2.103117 3.024925 -1.612546 15 1 0 1.732483 2.628577 -3.316192 16 6 0 2.343346 0.263710 -2.066265 17 1 0 2.176397 -0.761832 -1.710989 18 1 0 2.633133 0.202916 -3.131938 19 1 0 3.187280 0.676612 -1.495028 20 1 0 0.304437 0.729488 -2.540551 21 1 0 0.488217 -0.975714 -0.298885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541729 0.000000 3 H 2.172293 1.097192 0.000000 4 H 2.163843 1.099162 1.767818 0.000000 5 H 2.221769 1.102460 1.790975 1.787980 0.000000 6 C 1.565023 2.522397 3.481992 2.808537 2.743733 7 H 2.198930 3.483078 4.332432 3.788745 3.777382 8 H 2.249575 2.824983 3.809933 3.248569 2.594022 9 H 2.190797 2.752326 3.779884 2.589168 3.040269 10 N 1.421500 2.406349 2.666507 2.618200 3.386712 11 C 2.389752 3.697745 3.891593 4.021639 4.572532 12 C 3.697745 4.804672 4.930395 4.850023 5.788810 13 H 3.891593 4.930395 5.230643 4.765391 5.892375 14 H 4.021639 4.850023 4.765391 4.832820 5.911053 15 H 4.572532 5.788810 5.892375 5.911053 6.733092 16 C 3.135325 4.310271 4.195613 4.906996 5.090114 17 H 2.871337 3.987138 3.873594 4.784082 4.580212 18 H 4.096779 5.368215 5.294364 5.955049 6.106100 19 H 3.584922 4.454038 4.086260 4.996399 5.318546 20 H 2.660684 4.158107 4.569255 4.509847 4.862433 21 H 1.131241 2.139681 2.476268 3.060306 2.499494 6 7 8 9 10 6 C 0.000000 7 H 1.098103 0.000000 8 H 1.106043 1.777201 0.000000 9 H 1.099557 1.771340 1.791909 0.000000 10 N 2.507698 2.767273 3.470160 2.783252 0.000000 11 C 3.135325 2.871337 4.096779 3.584922 1.421500 12 C 4.310271 3.987138 5.368215 4.454038 2.406349 13 H 4.195613 3.873594 5.294364 4.086260 2.666507 14 H 4.906996 4.784082 5.955049 4.996399 2.618200 15 H 5.090114 4.580212 6.106100 5.318546 3.386712 16 C 4.149296 3.899177 4.893567 4.839028 2.507698 17 H 3.899177 3.744096 4.429152 4.763111 2.767273 18 H 4.893567 4.429152 5.615461 5.601705 3.470160 19 H 4.839028 4.763111 5.601705 5.430554 2.783252 20 H 2.846279 2.211274 3.743798 3.383176 2.165027 21 H 2.144539 2.533070 2.459643 3.067034 2.165027 11 12 13 14 15 11 C 0.000000 12 C 1.541729 0.000000 13 H 2.172293 1.097192 0.000000 14 H 2.163843 1.099162 1.767818 0.000000 15 H 2.221769 1.102460 1.790975 1.787980 0.000000 16 C 1.565023 2.522397 3.481992 2.808537 2.743733 17 H 2.198930 3.483078 4.332432 3.788745 3.777382 18 H 2.249575 2.824983 3.809933 3.248569 2.594022 19 H 2.190797 2.752326 3.779884 2.589168 3.040269 20 H 1.131241 2.139681 2.476268 3.060306 2.499494 21 H 2.660684 4.158107 4.569255 4.509847 4.862433 16 17 18 19 20 16 C 0.000000 17 H 1.098103 0.000000 18 H 1.106043 1.777201 0.000000 19 H 1.099557 1.771340 1.791909 0.000000 20 H 2.144539 2.533070 2.459643 3.067034 0.000000 21 H 2.846279 2.211274 3.743798 3.383176 2.822509 21 21 H 0.000000 Stoichiometry C6H14N(1-) Framework group C2[C2(N),X(C6H14)] Deg. of freedom 29 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.194876 -0.159134 2 6 0 -0.430178 2.363507 0.749809 3 1 0 -1.442824 2.181322 1.130843 4 1 0 0.241616 2.404300 1.618823 5 1 0 -0.408050 3.341725 0.241855 6 6 0 1.385394 1.544295 -0.797795 7 1 0 1.730823 0.713313 -1.427062 8 1 0 1.366486 2.452767 -1.428392 9 1 0 2.129432 1.684710 -0.000477 10 7 0 0.000000 0.000000 0.610887 11 6 0 0.000000 -1.194876 -0.159134 12 6 0 0.430178 -2.363507 0.749809 13 1 0 1.442824 -2.181322 1.130843 14 1 0 -0.241616 -2.404300 1.618823 15 1 0 0.408050 -3.341725 0.241855 16 6 0 -1.385394 -1.544295 -0.797795 17 1 0 -1.730823 -0.713313 -1.427062 18 1 0 -1.366486 -2.452767 -1.428392 19 1 0 -2.129432 -1.684710 -0.000477 20 1 0 0.720596 -1.213417 -1.030973 21 1 0 -0.720596 1.213417 -1.030973 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1119600 1.4471803 1.3796675 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 **** There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 65 symmetry adapted cartesian basis functions of B symmetry. There are 68 symmetry adapted basis functions of A symmetry. There are 65 symmetry adapted basis functions of B symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.4338071452 Hartrees. NAtoms= 21 NActive= 21 NUniq= 11 SFac= 3.64D+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= 133 RedAO= T EigKep= 2.96D-03 NBF= 68 65 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 68 65 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. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=59658023. 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) = -291.772426750 A.U. after 15 cycles NFock= 15 Conv=0.23D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.00946 -10.00446 -10.00445 -9.99435 -9.99435 Alpha occ. eigenvalues -- -9.99162 -9.99162 -0.64907 -0.58287 -0.50537 Alpha occ. eigenvalues -- -0.49922 -0.49876 -0.38525 -0.33363 -0.27874 Alpha occ. eigenvalues -- -0.26205 -0.24660 -0.22221 -0.22107 -0.22051 Alpha occ. eigenvalues -- -0.20577 -0.20485 -0.16034 -0.15485 -0.14917 Alpha occ. eigenvalues -- -0.13398 -0.11765 0.00829 0.07006 Alpha virt. eigenvalues -- 0.25321 0.27081 0.29637 0.29850 0.31287 Alpha virt. eigenvalues -- 0.31642 0.31945 0.32749 0.34401 0.35034 Alpha virt. eigenvalues -- 0.35182 0.36055 0.38183 0.39903 0.40936 Alpha virt. eigenvalues -- 0.42340 0.42851 0.46695 0.48084 0.53876 Alpha virt. eigenvalues -- 0.68142 0.69066 0.69355 0.72708 0.73425 Alpha virt. eigenvalues -- 0.75193 0.77473 0.79802 0.80578 0.81510 Alpha virt. eigenvalues -- 0.88362 0.89478 0.91318 0.91599 0.92282 Alpha virt. eigenvalues -- 0.95653 0.97264 1.01024 1.01865 1.04767 Alpha virt. eigenvalues -- 1.04942 1.06842 1.06912 1.07830 1.08460 Alpha virt. eigenvalues -- 1.08936 1.09923 1.11920 1.12331 1.13985 Alpha virt. eigenvalues -- 1.14878 1.18448 1.19814 1.22643 1.23332 Alpha virt. eigenvalues -- 1.24684 1.44275 1.50081 1.55994 1.62144 Alpha virt. eigenvalues -- 1.63156 1.73064 1.75652 1.81080 1.87138 Alpha virt. eigenvalues -- 1.90146 1.95586 1.97745 2.00016 2.02516 Alpha virt. eigenvalues -- 2.08412 2.11648 2.14438 2.19010 2.21322 Alpha virt. eigenvalues -- 2.21891 2.25239 2.29102 2.32485 2.34833 Alpha virt. eigenvalues -- 2.38558 2.38821 2.41676 2.42028 2.43546 Alpha virt. eigenvalues -- 2.43954 2.48637 2.58375 2.61403 2.70044 Alpha virt. eigenvalues -- 2.72971 2.73174 2.84337 2.89708 2.96902 Alpha virt. eigenvalues -- 3.09915 3.16639 4.14587 4.36799 4.36885 Alpha virt. eigenvalues -- 4.46822 4.47332 4.71238 4.78040 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.00946 -10.00446 -10.00445 -9.99435 -9.99435 1 1 C 1S -0.00002 0.70235 0.70227 -0.00710 -0.00705 2 2S 0.00012 0.03546 0.03495 -0.00031 -0.00057 3 2PX 0.00001 0.00018 0.00005 0.00001 0.00003 4 2PY -0.00021 0.00017 0.00031 -0.00004 -0.00008 5 2PZ 0.00014 -0.00012 0.00002 -0.00009 -0.00002 6 3S 0.00092 -0.01705 -0.01516 0.00135 0.00358 7 3PX -0.00005 -0.00179 -0.00062 -0.00074 -0.00063 8 3PY -0.00001 0.00027 -0.00151 0.00182 0.00079 9 3PZ 0.00009 0.00001 -0.00077 0.00070 0.00089 10 4XX -0.00005 -0.00598 -0.00611 0.00001 -0.00006 11 4YY -0.00007 -0.00600 -0.00596 -0.00011 -0.00010 12 4ZZ -0.00004 -0.00593 -0.00602 -0.00005 -0.00010 13 4XY -0.00001 -0.00002 0.00002 0.00001 0.00001 14 4XZ -0.00002 0.00006 0.00007 0.00004 0.00005 15 4YZ 0.00003 0.00003 -0.00006 -0.00001 -0.00006 16 2 C 1S 0.00001 0.00702 0.00687 0.70209 0.70208 17 2S 0.00012 0.00030 0.00009 0.03540 0.03535 18 2PX -0.00001 0.00003 0.00002 -0.00001 -0.00002 19 2PY 0.00000 0.00002 -0.00001 0.00015 0.00019 20 2PZ 0.00003 0.00000 0.00001 0.00011 0.00011 21 3S -0.00034 0.00289 0.00442 -0.01226 -0.01212 22 3PX -0.00004 0.00057 0.00068 -0.00034 -0.00029 23 3PY 0.00046 -0.00100 -0.00148 0.00062 0.00057 24 3PZ -0.00002 -0.00074 -0.00123 0.00027 0.00026 25 4XX -0.00001 -0.00007 -0.00015 -0.00640 -0.00643 26 4YY -0.00008 -0.00028 -0.00028 -0.00646 -0.00648 27 4ZZ 0.00001 -0.00020 -0.00022 -0.00646 -0.00646 28 4XY 0.00002 0.00002 0.00001 0.00003 0.00003 29 4XZ -0.00001 0.00005 0.00004 0.00002 0.00002 30 4YZ -0.00003 -0.00015 -0.00012 -0.00007 -0.00008 31 3 H 1S 0.00006 -0.00011 -0.00014 -0.00003 -0.00003 32 2S -0.00001 0.00005 -0.00005 0.00191 0.00188 33 4 H 1S 0.00007 -0.00011 -0.00017 0.00001 0.00000 34 2S -0.00008 -0.00001 0.00005 0.00205 0.00201 35 5 H 1S -0.00002 -0.00007 -0.00015 -0.00006 -0.00007 36 2S -0.00017 -0.00011 -0.00012 0.00182 0.00190 37 6 C 1S 0.00000 0.00468 0.00453 -0.00138 -0.00113 38 2S 0.00005 -0.00009 -0.00002 -0.00032 -0.00024 39 2PX 0.00003 -0.00006 -0.00002 0.00003 0.00006 40 2PY 0.00001 -0.00005 0.00009 -0.00006 -0.00008 41 2PZ -0.00002 0.00004 0.00001 -0.00007 -0.00005 42 3S -0.00013 0.00486 0.00411 0.00102 0.00055 43 3PX 0.00008 -0.00201 -0.00132 -0.00023 -0.00010 44 3PY 0.00009 -0.00063 -0.00062 0.00011 0.00049 45 3PZ -0.00006 0.00109 0.00087 0.00047 0.00023 46 4XX -0.00003 -0.00027 -0.00032 -0.00005 -0.00004 47 4YY -0.00002 -0.00013 -0.00020 -0.00006 -0.00004 48 4ZZ -0.00004 -0.00012 -0.00013 -0.00004 -0.00003 49 4XY -0.00003 0.00002 -0.00008 0.00003 -0.00001 50 4XZ 0.00002 0.00006 0.00006 -0.00004 -0.00003 51 4YZ 0.00002 -0.00001 0.00004 0.00003 0.00002 52 7 H 1S 0.00001 -0.00019 -0.00013 -0.00004 0.00004 53 2S 0.00002 0.00012 -0.00051 0.00025 0.00025 54 8 H 1S 0.00000 -0.00015 -0.00012 -0.00003 -0.00005 55 2S -0.00003 -0.00008 0.00008 -0.00018 -0.00031 56 9 H 1S 0.00003 -0.00021 -0.00018 -0.00009 -0.00004 57 2S -0.00005 -0.00001 -0.00013 -0.00027 -0.00022 58 10 N 1S 0.99279 0.00000 -0.00022 0.00000 0.00000 59 2S 0.03461 0.00000 -0.00038 0.00000 -0.00005 60 2PX 0.00000 -0.00002 0.00000 0.00005 0.00000 61 2PY 0.00000 -0.00020 0.00000 -0.00014 0.00000 62 2PZ -0.00136 0.00000 0.00012 0.00000 -0.00006 63 3S 0.00239 0.00000 0.00526 0.00000 -0.00088 64 3PX 0.00000 0.00063 0.00000 -0.00005 0.00000 65 3PY 0.00000 0.00289 0.00000 0.00133 0.00000 66 3PZ 0.00091 0.00000 -0.00071 0.00000 0.00051 67 4XX -0.00802 0.00000 -0.00013 0.00000 -0.00006 68 4YY -0.00801 0.00000 -0.00048 0.00000 0.00013 69 4ZZ -0.00806 0.00000 -0.00041 0.00000 0.00000 70 4XY -0.00001 0.00000 0.00007 0.00000 -0.00005 71 4XZ 0.00000 -0.00003 0.00000 -0.00006 0.00000 72 4YZ 0.00000 0.00015 0.00000 -0.00006 0.00000 73 11 C 1S -0.00002 -0.70235 0.70227 0.00710 -0.00705 74 2S 0.00012 -0.03546 0.03495 0.00031 -0.00057 75 2PX -0.00001 0.00018 -0.00005 0.00001 -0.00003 76 2PY 0.00021 0.00017 -0.00031 -0.00004 0.00008 77 2PZ 0.00014 0.00012 0.00002 0.00009 -0.00002 78 3S 0.00092 0.01705 -0.01516 -0.00135 0.00358 79 3PX 0.00005 -0.00179 0.00062 -0.00074 0.00063 80 3PY 0.00001 0.00027 0.00151 0.00182 -0.00079 81 3PZ 0.00009 -0.00001 -0.00077 -0.00070 0.00089 82 4XX -0.00005 0.00598 -0.00611 -0.00001 -0.00006 83 4YY -0.00007 0.00600 -0.00596 0.00011 -0.00010 84 4ZZ -0.00004 0.00593 -0.00602 0.00005 -0.00010 85 4XY -0.00001 0.00002 0.00002 -0.00001 0.00001 86 4XZ 0.00002 0.00006 -0.00007 0.00004 -0.00005 87 4YZ -0.00003 0.00003 0.00006 -0.00001 0.00006 88 12 C 1S 0.00001 -0.00702 0.00687 -0.70209 0.70208 89 2S 0.00012 -0.00030 0.00009 -0.03540 0.03535 90 2PX 0.00001 0.00003 -0.00002 -0.00001 0.00002 91 2PY 0.00000 0.00002 0.00001 0.00015 -0.00019 92 2PZ 0.00003 0.00000 0.00001 -0.00011 0.00011 93 3S -0.00034 -0.00289 0.00442 0.01226 -0.01212 94 3PX 0.00004 0.00057 -0.00068 -0.00034 0.00029 95 3PY -0.00046 -0.00100 0.00148 0.00062 -0.00057 96 3PZ -0.00002 0.00074 -0.00123 -0.00027 0.00026 97 4XX -0.00001 0.00007 -0.00015 0.00640 -0.00643 98 4YY -0.00008 0.00028 -0.00028 0.00646 -0.00648 99 4ZZ 0.00001 0.00020 -0.00022 0.00646 -0.00646 100 4XY 0.00002 -0.00002 0.00001 -0.00003 0.00003 101 4XZ 0.00001 0.00005 -0.00004 0.00002 -0.00002 102 4YZ 0.00003 -0.00015 0.00012 -0.00007 0.00008 103 13 H 1S 0.00006 0.00011 -0.00014 0.00003 -0.00003 104 2S -0.00001 -0.00005 -0.00005 -0.00191 0.00188 105 14 H 1S 0.00007 0.00011 -0.00017 -0.00001 0.00000 106 2S -0.00008 0.00001 0.00005 -0.00205 0.00201 107 15 H 1S -0.00002 0.00007 -0.00015 0.00006 -0.00007 108 2S -0.00017 0.00011 -0.00012 -0.00182 0.00190 109 16 C 1S 0.00000 -0.00468 0.00453 0.00138 -0.00113 110 2S 0.00005 0.00009 -0.00002 0.00032 -0.00024 111 2PX -0.00003 -0.00006 0.00002 0.00003 -0.00006 112 2PY -0.00001 -0.00005 -0.00009 -0.00006 0.00008 113 2PZ -0.00002 -0.00004 0.00001 0.00007 -0.00005 114 3S -0.00013 -0.00486 0.00411 -0.00102 0.00055 115 3PX -0.00008 -0.00201 0.00132 -0.00023 0.00010 116 3PY -0.00009 -0.00063 0.00062 0.00011 -0.00049 117 3PZ -0.00006 -0.00109 0.00087 -0.00047 0.00023 118 4XX -0.00003 0.00027 -0.00032 0.00005 -0.00004 119 4YY -0.00002 0.00013 -0.00020 0.00006 -0.00004 120 4ZZ -0.00004 0.00012 -0.00013 0.00004 -0.00003 121 4XY -0.00003 -0.00002 -0.00008 -0.00003 -0.00001 122 4XZ -0.00002 0.00006 -0.00006 -0.00004 0.00003 123 4YZ -0.00002 -0.00001 -0.00004 0.00003 -0.00002 124 17 H 1S 0.00001 0.00019 -0.00013 0.00004 0.00004 125 2S 0.00002 -0.00012 -0.00051 -0.00025 0.00025 126 18 H 1S 0.00000 0.00015 -0.00012 0.00003 -0.00005 127 2S -0.00003 0.00008 0.00008 0.00018 -0.00031 128 19 H 1S 0.00003 0.00021 -0.00018 0.00009 -0.00004 129 2S -0.00005 0.00001 -0.00013 0.00027 -0.00022 130 20 H 1S -0.00007 -0.00019 0.00006 0.00005 -0.00017 131 2S -0.00011 -0.00211 0.00201 -0.00007 -0.00006 132 21 H 1S -0.00007 0.00019 0.00006 -0.00005 -0.00017 133 2S -0.00011 0.00211 0.00201 0.00007 -0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -9.99162 -9.99162 -0.64907 -0.58287 -0.50537 1 1 C 1S -0.00487 -0.00472 -0.10472 -0.09347 -0.00745 2 2S -0.00042 -0.00033 0.20266 0.18081 0.01845 3 2PX -0.00011 0.00000 0.00585 0.01397 -0.00888 4 2PY 0.00002 0.00005 -0.04734 0.04343 -0.14403 5 2PZ 0.00003 0.00002 0.03255 0.01232 0.03002 6 3S 0.00258 0.00212 0.12020 0.14442 -0.00741 7 3PX 0.00179 0.00097 0.00321 0.00331 -0.00094 8 3PY -0.00025 0.00050 0.00494 0.01598 -0.02661 9 3PZ -0.00101 -0.00092 -0.01085 -0.00300 -0.00344 10 4XX -0.00012 -0.00018 -0.00587 -0.00128 -0.00611 11 4YY -0.00007 -0.00014 0.00485 -0.00282 0.00584 12 4ZZ -0.00009 -0.00007 -0.00233 -0.00054 -0.00143 13 4XY -0.00002 -0.00005 -0.00015 -0.00058 0.00072 14 4XZ 0.00005 0.00008 -0.00013 -0.00193 0.00346 15 4YZ -0.00001 -0.00002 -0.00560 0.00190 -0.01219 16 2 C 1S 0.00123 0.00101 -0.04931 -0.08868 0.09938 17 2S -0.00018 -0.00014 0.09216 0.16931 -0.19331 18 2PX -0.00009 -0.00009 0.01093 0.01424 -0.00150 19 2PY 0.00000 0.00000 -0.02971 -0.02262 -0.02955 20 2PZ 0.00003 0.00004 -0.01681 -0.02078 0.00003 21 3S 0.00111 0.00054 0.07323 0.13614 -0.17137 22 3PX 0.00045 0.00051 0.00194 0.00176 0.00074 23 3PY -0.00019 0.00000 -0.00637 0.00373 -0.02255 24 3PZ -0.00029 -0.00007 -0.00219 -0.00307 -0.00066 25 4XX -0.00007 -0.00003 -0.00052 -0.00031 -0.00097 26 4YY -0.00006 -0.00005 0.00286 0.00087 0.00298 27 4ZZ -0.00008 -0.00006 0.00018 0.00039 -0.00046 28 4XY 0.00001 -0.00001 -0.00165 -0.00113 -0.00123 29 4XZ -0.00004 -0.00003 -0.00095 -0.00101 -0.00019 30 4YZ 0.00003 0.00002 0.00301 0.00177 0.00293 31 3 H 1S -0.00003 0.00001 0.02477 0.04937 -0.06581 32 2S 0.00029 0.00031 0.00513 0.01179 -0.02179 33 4 H 1S -0.00005 -0.00005 0.02575 0.05216 -0.06888 34 2S -0.00029 -0.00028 0.00585 0.01338 -0.02205 35 5 H 1S -0.00007 -0.00005 0.02311 0.05253 -0.07981 36 2S -0.00016 -0.00014 0.00379 0.01250 -0.02770 37 6 C 1S 0.70210 0.70209 -0.04785 -0.07605 0.05494 38 2S 0.03537 0.03528 0.09126 0.14461 -0.10537 39 2PX 0.00026 0.00022 -0.02745 -0.02662 -0.00677 40 2PY 0.00008 0.00006 -0.01242 0.00046 -0.02500 41 2PZ -0.00013 -0.00011 0.01609 0.01540 0.00495 42 3S -0.01245 -0.01174 0.05887 0.11635 -0.09926 43 3PX 0.00048 0.00029 -0.00175 -0.00062 -0.00284 44 3PY 0.00028 0.00003 0.00039 0.00373 -0.01178 45 3PZ -0.00029 -0.00017 0.00168 -0.00158 0.00383 46 4XX -0.00652 -0.00651 0.00319 0.00218 0.00127 47 4YY -0.00641 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-0.00046 108 2S 0.00000 0.00071 -0.00863 -0.01757 -0.00864 109 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00001 0.00000 0.00000 0.00017 0.00000 111 2PX 0.00005 0.00000 0.00000 0.00036 0.00000 112 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 113 2PZ 0.00002 0.00000 0.00000 0.00018 -0.00001 114 3S 0.00022 -0.00002 0.00008 0.00339 -0.00041 115 3PX 0.00019 -0.00003 0.00011 0.00381 -0.00005 116 3PY 0.00001 0.00000 -0.00001 0.00012 0.00003 117 3PZ 0.00009 0.00000 0.00003 0.00119 -0.00066 118 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 119 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 121 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 123 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00001 0.00000 0.00000 -0.00021 0.00000 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S -0.00003 0.00000 0.00000 -0.00054 0.00002 128 19 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 129 2S -0.00003 0.00000 0.00000 -0.00015 0.00045 130 20 H 1S 0.00001 0.00005 -0.00001 -0.00094 0.00000 131 2S 0.00009 0.00008 -0.00057 -0.00684 0.00036 132 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2S 0.00000 0.00000 0.00000 0.00013 0.00000 106 107 108 109 110 106 2S 0.19763 107 15 H 1S -0.00700 0.21453 108 2S -0.02037 0.13550 0.23889 109 16 C 1S 0.00002 0.00000 0.00000 2.05271 110 2S -0.00048 0.00000 0.00000 -0.01249 0.30696 111 2PX -0.00045 -0.00001 0.00001 0.00000 0.00000 112 2PY 0.00010 -0.00001 0.00009 0.00000 0.00000 113 2PZ -0.00035 0.00000 0.00000 0.00000 0.00000 114 3S -0.00744 -0.00014 0.00178 -0.03733 0.26221 115 3PX -0.00142 -0.00005 0.00266 0.00000 0.00000 116 3PY -0.00061 -0.00018 0.00023 0.00000 0.00000 117 3PZ -0.00384 0.00007 0.00031 0.00000 0.00000 118 4XX 0.00002 0.00000 -0.00001 -0.00133 -0.00278 119 4YY 0.00000 0.00000 0.00003 -0.00144 -0.00042 120 4ZZ 0.00000 0.00000 -0.00002 -0.00145 -0.00030 121 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 122 4XZ -0.00004 0.00000 -0.00001 0.00000 0.00000 123 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S -0.00001 0.00000 0.00000 -0.00168 0.02770 125 2S -0.00011 0.00001 -0.00003 -0.00076 0.01326 126 18 H 1S 0.00001 0.00000 0.00008 -0.00153 0.02535 127 2S 0.00110 0.00001 0.00009 0.00043 0.00104 128 19 H 1S 0.00038 0.00000 0.00002 -0.00165 0.02746 129 2S 0.00850 -0.00001 0.00051 -0.00027 0.00850 130 20 H 1S 0.00067 -0.00001 -0.00010 0.00000 -0.00022 131 2S 0.00980 -0.00036 0.00196 0.00043 -0.00631 132 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2S -0.00002 0.00000 0.00006 -0.00003 0.00060 111 112 113 114 115 111 2PX 0.39844 112 2PY 0.00000 0.38102 113 2PZ 0.00000 0.00000 0.38911 114 3S 0.00000 0.00000 0.00000 0.52122 115 3PX 0.13575 0.00000 0.00000 0.00000 0.16240 116 3PY 0.00000 0.09024 0.00000 0.00000 0.00000 117 3PZ 0.00000 0.00000 0.10335 0.00000 0.00000 118 4XX 0.00000 0.00000 0.00000 -0.00090 0.00000 119 4YY 0.00000 0.00000 0.00000 -0.00210 0.00000 120 4ZZ 0.00000 0.00000 0.00000 -0.00099 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 0.00863 0.05538 0.03058 0.03143 0.00691 125 2S 0.00649 0.03767 0.02137 0.00705 0.00800 126 18 H 1S 0.00007 0.06279 0.02976 0.02018 -0.00008 127 2S -0.00008 0.05076 0.02609 -0.08224 -0.00049 128 19 H 1S 0.04167 0.00152 0.05065 0.03143 0.02938 129 2S 0.03291 0.00117 0.03326 -0.03458 0.03930 130 20 H 1S -0.00061 -0.00002 0.00001 -0.00777 -0.00696 131 2S -0.01190 -0.00036 0.00033 -0.05783 -0.03347 132 21 H 1S 0.00000 -0.00001 0.00000 0.00026 0.00034 133 2S 0.00042 0.00025 -0.00009 0.01229 0.00443 116 117 118 119 120 116 3PY 0.08160 117 3PZ 0.00000 0.09023 118 4XX 0.00000 0.00000 0.00102 119 4YY 0.00000 0.00000 -0.00018 0.00095 120 4ZZ 0.00000 0.00000 0.00001 0.00009 0.00037 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 0.03131 0.02256 -0.00070 0.00138 0.00032 125 2S 0.03287 0.02325 -0.00137 0.00157 0.00057 126 18 H 1S 0.03555 0.01830 -0.00098 0.00297 0.00023 127 2S 0.03236 0.02731 -0.00314 0.00418 0.00058 128 19 H 1S 0.00177 0.02936 0.00146 -0.00080 0.00075 129 2S 0.00062 0.02629 0.00258 -0.00219 0.00082 130 20 H 1S 0.00038 0.00049 0.00011 0.00000 0.00000 131 2S 0.00252 0.00216 0.00073 0.00000 -0.00009 132 21 H 1S -0.00087 -0.00007 0.00000 0.00000 0.00000 133 2S -0.00551 -0.00059 0.00002 -0.00007 -0.00002 121 122 123 124 125 121 4XY 0.00054 122 4XZ 0.00000 0.00137 123 4YZ 0.00000 0.00000 0.00154 124 17 H 1S 0.00115 0.00062 0.00312 0.21264 125 2S 0.00029 0.00016 0.00074 0.11933 0.17529 126 18 H 1S -0.00001 0.00000 0.00366 -0.00048 -0.00720 127 2S 0.00000 0.00000 0.00110 -0.00894 -0.02574 128 19 H 1S 0.00014 0.00412 0.00018 -0.00041 -0.00656 129 2S 0.00004 0.00104 0.00003 -0.00699 -0.02081 130 20 H 1S 0.00001 0.00001 0.00000 -0.00001 -0.00055 131 2S 0.00003 0.00010 0.00000 -0.00053 -0.00296 132 21 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00110 133 2S -0.00001 0.00000 0.00001 0.00059 0.00706 126 127 128 129 130 126 18 H 1S 0.21314 127 2S 0.13802 0.27226 128 19 H 1S -0.00045 -0.00856 0.21165 129 2S -0.00669 -0.01365 0.12078 0.20288 130 20 H 1S -0.00001 0.00046 0.00000 0.00064 0.22052 131 2S -0.00007 0.01224 0.00032 0.00950 0.16611 132 21 H 1S 0.00000 -0.00002 0.00000 0.00001 0.00000 133 2S -0.00002 -0.00161 0.00002 -0.00028 -0.00019 131 132 133 131 2S 0.38980 132 21 H 1S -0.00019 0.22052 133 2S -0.00392 0.16611 0.38980 Gross orbital populations: 1 1 1 C 1S 1.99241 2 2S 0.69233 3 2PX 0.65599 4 2PY 0.69301 5 2PZ 0.67096 6 3S 0.48466 7 3PX 0.23412 8 3PY 0.17686 9 3PZ 0.22045 10 4XX -0.00586 11 4YY 0.00047 12 4ZZ -0.00075 13 4XY 0.01409 14 4XZ 0.01754 15 4YZ 0.01550 16 2 C 1S 1.99199 17 2S 0.68762 18 2PX 0.70221 19 2PY 0.69592 20 2PZ 0.69895 21 3S 0.60461 22 3PX 0.35414 23 3PY 0.30558 24 3PZ 0.33656 25 4XX 0.00588 26 4YY 0.00231 27 4ZZ -0.00026 28 4XY 0.00206 29 4XZ 0.00987 30 4YZ 0.00757 31 3 H 1S 0.52932 32 2S 0.37332 33 4 H 1S 0.52782 34 2S 0.37290 35 5 H 1S 0.53291 36 2S 0.41030 37 6 C 1S 1.99200 38 2S 0.68563 39 2PX 0.70663 40 2PY 0.68485 41 2PZ 0.69611 42 3S 0.61471 43 3PX 0.36051 44 3PY 0.31632 45 3PZ 0.33372 46 4XX -0.00197 47 4YY 0.00312 48 4ZZ 0.00036 49 4XY 0.00395 50 4XZ 0.01025 51 4YZ 0.01126 52 7 H 1S 0.52934 53 2S 0.36526 54 8 H 1S 0.53040 55 2S 0.42240 56 9 H 1S 0.52811 57 2S 0.38256 58 10 N 1S 1.99217 59 2S 0.76885 60 2PX 0.93884 61 2PY 0.67087 62 2PZ 0.81069 63 3S 1.04340 64 3PX 0.69872 65 3PY 0.19867 66 3PZ 0.50974 67 4XX -0.02411 68 4YY 0.00093 69 4ZZ -0.02008 70 4XY 0.00299 71 4XZ 0.00339 72 4YZ 0.01336 73 11 C 1S 1.99241 74 2S 0.69233 75 2PX 0.65599 76 2PY 0.69301 77 2PZ 0.67096 78 3S 0.48466 79 3PX 0.23412 80 3PY 0.17686 81 3PZ 0.22045 82 4XX -0.00586 83 4YY 0.00047 84 4ZZ -0.00075 85 4XY 0.01409 86 4XZ 0.01754 87 4YZ 0.01550 88 12 C 1S 1.99199 89 2S 0.68762 90 2PX 0.70221 91 2PY 0.69592 92 2PZ 0.69895 93 3S 0.60461 94 3PX 0.35414 95 3PY 0.30558 96 3PZ 0.33656 97 4XX 0.00588 98 4YY 0.00231 99 4ZZ -0.00026 100 4XY 0.00206 101 4XZ 0.00987 102 4YZ 0.00757 103 13 H 1S 0.52932 104 2S 0.37332 105 14 H 1S 0.52782 106 2S 0.37290 107 15 H 1S 0.53291 108 2S 0.41030 109 16 C 1S 1.99200 110 2S 0.68563 111 2PX 0.70663 112 2PY 0.68485 113 2PZ 0.69611 114 3S 0.61471 115 3PX 0.36051 116 3PY 0.31632 117 3PZ 0.33372 118 4XX -0.00197 119 4YY 0.00312 120 4ZZ 0.00036 121 4XY 0.00395 122 4XZ 0.01025 123 4YZ 0.01126 124 17 H 1S 0.52934 125 2S 0.36526 126 18 H 1S 0.53040 127 2S 0.42240 128 19 H 1S 0.52811 129 2S 0.38256 130 20 H 1S 0.53784 131 2S 0.46904 132 21 H 1S 0.53784 133 2S 0.46904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.769706 0.365588 -0.023510 -0.028113 -0.028880 0.285136 2 C 0.365588 5.261091 0.343357 0.338253 0.304953 -0.061326 3 H -0.023510 0.343357 0.641658 -0.035404 -0.033216 0.009410 4 H -0.028113 0.338253 -0.035404 0.646741 -0.036470 -0.015599 5 H -0.028880 0.304953 -0.033216 -0.036470 0.724415 0.004738 6 C 0.285136 -0.061326 0.009410 -0.015599 0.004738 5.449357 7 H -0.029905 0.005831 -0.000213 -0.000106 -0.000023 0.369924 8 H -0.008129 -0.001865 -0.000541 0.001123 0.000181 0.254162 9 H -0.025720 -0.013096 -0.000145 0.009331 0.000521 0.326932 10 N 0.361695 -0.084465 0.009620 0.010323 0.005901 -0.077929 11 C -0.018210 0.008460 -0.000219 -0.000243 -0.000502 -0.019929 12 C 0.008460 -0.000312 -0.000025 -0.000020 0.000003 0.000402 13 H -0.000219 -0.000025 -0.000003 0.000028 0.000000 -0.000087 14 H -0.000243 -0.000020 0.000028 0.000002 0.000001 0.000051 15 H -0.000502 0.000003 0.000000 0.000001 0.000000 0.000009 16 C -0.019929 0.000402 -0.000087 0.000051 0.000009 -0.000938 17 H 0.000539 -0.000356 -0.000015 0.000010 0.000013 -0.000153 18 H 0.001006 -0.000013 0.000007 -0.000001 0.000000 0.000082 19 H 0.000298 -0.000189 0.000170 0.000002 0.000006 0.000114 20 H -0.017658 -0.000429 0.000129 -0.000016 0.000064 0.011345 21 H 0.270364 -0.060832 -0.008359 0.010824 0.001497 -0.118227 7 8 9 10 11 12 1 C -0.029905 -0.008129 -0.025720 0.361695 -0.018210 0.008460 2 C 0.005831 -0.001865 -0.013096 -0.084465 0.008460 -0.000312 3 H -0.000213 -0.000541 -0.000145 0.009620 -0.000219 -0.000025 4 H -0.000106 0.001123 0.009331 0.010323 -0.000243 -0.000020 5 H -0.000023 0.000181 0.000521 0.005901 -0.000502 0.000003 6 C 0.369924 0.254162 0.326932 -0.077929 -0.019929 0.000402 7 H 0.626590 -0.042352 -0.034772 -0.005089 0.000539 -0.000356 8 H -0.042352 0.761432 -0.029347 0.006092 0.001006 -0.000013 9 H -0.034772 -0.029347 0.656083 0.010257 0.000298 -0.000189 10 N -0.005089 0.006092 0.010257 7.227560 0.361695 -0.084465 11 C 0.000539 0.001006 0.000298 0.361695 4.769706 0.365588 12 C -0.000356 -0.000013 -0.000189 -0.084465 0.365588 5.261091 13 H -0.000015 0.000007 0.000170 0.009620 -0.023510 0.343357 14 H 0.000010 -0.000001 0.000002 0.010323 -0.028113 0.338253 15 H 0.000013 0.000000 0.000006 0.005901 -0.028880 0.304953 16 C -0.000153 0.000082 0.000114 -0.077929 0.285136 -0.061326 17 H -0.000053 0.000015 0.000008 -0.005089 -0.029905 0.005831 18 H 0.000015 -0.000008 -0.000003 0.006092 -0.008129 -0.001865 19 H 0.000008 -0.000003 0.000000 0.010257 -0.025720 -0.013096 20 H 0.008744 -0.001654 -0.000254 -0.045964 0.270364 -0.060832 21 H -0.004035 0.012617 0.010468 -0.045964 -0.017658 -0.000429 13 14 15 16 17 18 1 C -0.000219 -0.000243 -0.000502 -0.019929 0.000539 0.001006 2 C -0.000025 -0.000020 0.000003 0.000402 -0.000356 -0.000013 3 H -0.000003 0.000028 0.000000 -0.000087 -0.000015 0.000007 4 H 0.000028 0.000002 0.000001 0.000051 0.000010 -0.000001 5 H 0.000000 0.000001 0.000000 0.000009 0.000013 0.000000 6 C -0.000087 0.000051 0.000009 -0.000938 -0.000153 0.000082 7 H -0.000015 0.000010 0.000013 -0.000153 -0.000053 0.000015 8 H 0.000007 -0.000001 0.000000 0.000082 0.000015 -0.000008 9 H 0.000170 0.000002 0.000006 0.000114 0.000008 -0.000003 10 N 0.009620 0.010323 0.005901 -0.077929 -0.005089 0.006092 11 C -0.023510 -0.028113 -0.028880 0.285136 -0.029905 -0.008129 12 C 0.343357 0.338253 0.304953 -0.061326 0.005831 -0.001865 13 H 0.641658 -0.035404 -0.033216 0.009410 -0.000213 -0.000541 14 H -0.035404 0.646741 -0.036470 -0.015599 -0.000106 0.001123 15 H -0.033216 -0.036470 0.724415 0.004738 -0.000023 0.000181 16 C 0.009410 -0.015599 0.004738 5.449357 0.369924 0.254162 17 H -0.000213 -0.000106 -0.000023 0.369924 0.626590 -0.042352 18 H -0.000541 0.001123 0.000181 0.254162 -0.042352 0.761432 19 H -0.000145 0.009331 0.000521 0.326932 -0.034772 -0.029347 20 H -0.008359 0.010824 0.001497 -0.118227 -0.004035 0.012617 21 H 0.000129 -0.000016 0.000064 0.011345 0.008744 -0.001654 19 20 21 1 C 0.000298 -0.017658 0.270364 2 C -0.000189 -0.000429 -0.060832 3 H 0.000170 0.000129 -0.008359 4 H 0.000002 -0.000016 0.010824 5 H 0.000006 0.000064 0.001497 6 C 0.000114 0.011345 -0.118227 7 H 0.000008 0.008744 -0.004035 8 H -0.000003 -0.001654 0.012617 9 H 0.000000 -0.000254 0.010468 10 N 0.010257 -0.045964 -0.045964 11 C -0.025720 0.270364 -0.017658 12 C -0.013096 -0.060832 -0.000429 13 H -0.000145 -0.008359 0.000129 14 H 0.009331 0.010824 -0.000016 15 H 0.000521 0.001497 0.000064 16 C 0.326932 -0.118227 0.011345 17 H -0.034772 -0.004035 0.008744 18 H -0.029347 0.012617 -0.001654 19 H 0.656083 0.010468 -0.000254 20 H 0.010468 0.942555 -0.004301 21 H -0.000254 -0.004301 0.942555 Mulliken charges: 1 1 C 0.138226 2 C -0.405011 3 H 0.097356 4 H 0.099285 5 H 0.056790 6 C -0.417473 7 H 0.105398 8 H 0.047195 9 H 0.089334 10 N -0.608444 11 C 0.138226 12 C -0.405011 13 H 0.097356 14 H 0.099285 15 H 0.056790 16 C -0.417473 17 H 0.105398 18 H 0.047195 19 H 0.089334 20 H -0.006878 21 H -0.006878 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.131348 2 C -0.151580 6 C -0.175546 10 N -0.608444 11 C 0.131348 12 C -0.151580 16 C -0.175546 Electronic spatial extent (au): = 1069.5516 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.2461 Tot= 1.2461 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2388 YY= -63.7035 ZZ= -56.0973 XY= -1.6275 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1077 YY= -5.3570 ZZ= 2.2493 XY= -1.6275 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2845 XYY= 0.0000 XXY= 0.0000 XXZ= 4.9166 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.6971 XYZ= 5.3676 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -334.1866 YYYY= -1111.5284 ZZZZ= -253.4874 XXXY= -68.1703 XXXZ= 0.0000 YYYX= -54.4447 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -240.1488 XXZZ= -99.4368 YYZZ= -224.2249 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -20.7761 N-N= 3.214338071452D+02 E-N=-1.329376819282D+03 KE= 2.889950414829D+02 Symmetry A KE= 1.667865119499D+02 Symmetry B KE= 1.222085295329D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.009464 21.962899 2 O -10.004462 15.892455 3 O -10.004455 15.891017 4 O -9.994349 15.882940 5 O -9.994349 15.882742 6 O -9.991618 15.883046 7 O -9.991618 15.882858 8 O -0.649066 1.543153 9 O -0.582867 1.335216 10 O -0.505371 1.527127 11 O -0.499215 1.310958 12 O -0.498757 1.330071 13 O -0.385247 1.393066 14 O -0.333634 1.263700 15 O -0.278738 0.940244 16 O -0.262045 0.946567 17 O -0.246604 0.964861 18 O -0.222215 1.025984 19 O -0.221072 1.006697 20 O -0.220515 1.047598 21 O -0.205772 0.990410 22 O -0.204847 0.996300 23 O -0.160343 1.255352 24 O -0.154852 1.222036 25 O -0.149174 1.136996 26 O -0.133978 1.197062 27 O -0.117652 1.523991 28 O 0.008291 1.680033 29 O 0.070058 1.582143 30 V 0.253207 0.947907 31 V 0.270812 0.945969 32 V 0.296367 1.029049 33 V 0.298503 0.954556 34 V 0.312865 0.920461 35 V 0.316421 0.954158 36 V 0.319451 1.036373 37 V 0.327487 0.984833 38 V 0.344005 1.019644 39 V 0.350345 1.028614 40 V 0.351815 0.931093 41 V 0.360551 0.980677 42 V 0.381825 1.441091 43 V 0.399026 1.217581 44 V 0.409364 1.099399 45 V 0.423398 1.359162 46 V 0.428505 1.470222 47 V 0.466948 1.486055 48 V 0.480845 1.970236 49 V 0.538757 1.566369 50 V 0.681419 1.793969 51 V 0.690661 1.720074 52 V 0.693549 1.725479 53 V 0.727084 2.083527 54 V 0.734249 2.120516 55 V 0.751928 1.688926 56 V 0.774733 1.945662 57 V 0.798024 2.150329 58 V 0.805782 2.542556 59 V 0.815100 2.284861 60 V 0.883617 2.518666 61 V 0.894779 2.847157 62 V 0.913178 2.592912 63 V 0.915992 2.308872 64 V 0.922824 2.066991 65 V 0.956526 2.323897 66 V 0.972644 2.317698 67 V 1.010243 2.609501 68 V 1.018648 2.539513 69 V 1.047669 2.586467 70 V 1.049423 2.622729 71 V 1.068418 2.430128 72 V 1.069120 2.534381 73 V 1.078303 2.570863 74 V 1.084598 2.578447 75 V 1.089362 2.552848 76 V 1.099227 2.533552 77 V 1.119204 2.681491 78 V 1.123311 2.546303 79 V 1.139852 2.667034 80 V 1.148780 2.440244 81 V 1.184477 2.698407 82 V 1.198142 2.563888 83 V 1.226426 2.405926 84 V 1.233321 2.224252 85 V 1.246842 2.354951 86 V 1.442752 2.491786 87 V 1.500811 2.298835 88 V 1.559935 2.536037 89 V 1.621436 2.571708 90 V 1.631555 2.537708 91 V 1.730638 2.635929 92 V 1.756523 2.585842 93 V 1.810798 2.797262 94 V 1.871381 2.709973 95 V 1.901459 2.861945 96 V 1.955856 3.069053 97 V 1.977447 2.944319 98 V 2.000163 3.169429 99 V 2.025159 3.112157 100 V 2.084123 3.060757 101 V 2.116482 3.239252 102 V 2.144376 3.226103 103 V 2.190096 3.429681 104 V 2.213216 3.319199 105 V 2.218911 3.247136 106 V 2.252387 3.327582 107 V 2.291023 3.482428 108 V 2.324849 3.463779 109 V 2.348335 3.623468 110 V 2.385576 3.506623 111 V 2.388208 3.492661 112 V 2.416758 3.562839 113 V 2.420280 3.662595 114 V 2.435463 3.613647 115 V 2.439545 3.615023 116 V 2.486370 3.715761 117 V 2.583755 3.765717 118 V 2.614026 3.823373 119 V 2.700445 3.909446 120 V 2.729711 4.037267 121 V 2.731740 3.988789 122 V 2.843375 4.084385 123 V 2.897077 4.228088 124 V 2.969017 4.339777 125 V 3.099152 4.386275 126 V 3.166392 4.618506 127 V 4.145868 10.006629 128 V 4.367994 10.204830 129 V 4.368854 10.160041 130 V 4.468219 10.309488 131 V 4.473317 10.321219 132 V 4.712379 10.529746 133 V 4.780402 10.426160 Total kinetic energy from orbitals= 2.889950414829D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/112135/Gau-6508.EIn" output file "/scratch/webmo-13362/112135/Gau-6508.EOu" message file "/scratch/webmo-13362/112135/Gau-6508.EMs" fchk file "/scratch/webmo-13362/112135/Gau-6508.EFC" mat. el file "/scratch/webmo-13362/112135/Gau-6508.EUF" Writing Wrt12E file "/scratch/webmo-13362/112135/Gau-6508.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 8911 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: C6H14N(-1) diisopropylamide NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.00443 2 C 1 s Val( 2s) 0.94156 0.08351 3 C 1 s Ryd( 3s) 0.00257 1.62912 4 C 1 s Ryd( 4s) 0.00006 4.62603 5 C 1 px Val( 2p) 1.05164 0.15619 6 C 1 px Ryd( 3p) 0.00322 0.97143 7 C 1 py Val( 2p) 0.95862 0.18536 8 C 1 py Ryd( 3p) 0.00269 0.98762 9 C 1 pz Val( 2p) 1.05896 0.16379 10 C 1 pz Ryd( 3p) 0.00557 1.01443 11 C 1 dxy Ryd( 3d) 0.00149 2.23220 12 C 1 dxz Ryd( 3d) 0.00170 2.39075 13 C 1 dyz Ryd( 3d) 0.00135 2.54997 14 C 1 dx2y2 Ryd( 3d) 0.00100 2.47382 15 C 1 dz2 Ryd( 3d) 0.00078 2.23139 16 C 2 s Cor( 1s) 2.00000 -9.99432 17 C 2 s Val( 2s) 1.10906 -0.00022 18 C 2 s Ryd( 3s) 0.00049 1.56283 19 C 2 s Ryd( 4s) 0.00002 4.33829 20 C 2 px Val( 2p) 1.21778 0.10358 21 C 2 px Ryd( 3p) 0.00168 0.86289 22 C 2 py Val( 2p) 1.13926 0.12021 23 C 2 py Ryd( 3p) 0.00168 0.82103 24 C 2 pz Val( 2p) 1.18012 0.11088 25 C 2 pz Ryd( 3p) 0.00146 0.80729 26 C 2 dxy Ryd( 3d) 0.00020 2.08186 27 C 2 dxz Ryd( 3d) 0.00127 2.29256 28 C 2 dyz Ryd( 3d) 0.00094 2.33290 29 C 2 dx2y2 Ryd( 3d) 0.00142 2.35110 30 C 2 dz2 Ryd( 3d) 0.00048 2.09724 31 H 3 s Val( 1s) 0.78629 0.26506 32 H 3 s Ryd( 2s) 0.00256 0.83145 33 H 4 s Val( 1s) 0.79214 0.25992 34 H 4 s Ryd( 2s) 0.00352 0.85023 35 H 5 s Val( 1s) 0.81627 0.23684 36 H 5 s Ryd( 2s) 0.00208 0.83394 37 C 6 s Cor( 1s) 2.00000 -9.99159 38 C 6 s Val( 2s) 1.12237 -0.00391 39 C 6 s Ryd( 3s) 0.00085 1.51994 40 C 6 s Ryd( 4s) 0.00002 4.36482 41 C 6 px Val( 2p) 1.15834 0.11708 42 C 6 px Ryd( 3p) 0.00186 0.74877 43 C 6 py Val( 2p) 1.19479 0.10913 44 C 6 py Ryd( 3p) 0.00238 0.88532 45 C 6 pz Val( 2p) 1.19944 0.10893 46 C 6 pz Ryd( 3p) 0.00133 0.85255 47 C 6 dxy Ryd( 3d) 0.00042 2.10324 48 C 6 dxz Ryd( 3d) 0.00122 2.34480 49 C 6 dyz Ryd( 3d) 0.00149 2.34210 50 C 6 dx2y2 Ryd( 3d) 0.00100 2.30596 51 C 6 dz2 Ryd( 3d) 0.00014 2.06650 52 H 7 s Val( 1s) 0.79019 0.26623 53 H 7 s Ryd( 2s) 0.00098 0.88124 54 H 8 s Val( 1s) 0.82163 0.23323 55 H 8 s Ryd( 2s) 0.00415 0.83564 56 H 9 s Val( 1s) 0.79837 0.25730 57 H 9 s Ryd( 2s) 0.00380 0.84345 58 N 10 s Cor( 1s) 2.00000 -14.00944 59 N 10 s Val( 2s) 1.40905 -0.11746 60 N 10 s Ryd( 3s) 0.00287 1.68526 61 N 10 s Ryd( 4s) 0.00004 4.04087 62 N 10 px Val( 2p) 1.74853 0.09956 63 N 10 px Ryd( 3p) 0.00568 1.18385 64 N 10 py Val( 2p) 1.12972 0.16159 65 N 10 py Ryd( 3p) 0.00548 1.36176 66 N 10 pz Val( 2p) 1.56368 0.09369 67 N 10 pz Ryd( 3p) 0.00389 1.19781 68 N 10 dxy Ryd( 3d) 0.00007 2.26547 69 N 10 dxz Ryd( 3d) 0.00166 2.20055 70 N 10 dyz Ryd( 3d) 0.00207 2.72064 71 N 10 dx2y2 Ryd( 3d) 0.00099 2.53640 72 N 10 dz2 Ryd( 3d) 0.00182 2.24728 73 C 11 s Cor( 1s) 2.00000 -10.00443 74 C 11 s Val( 2s) 0.94156 0.08351 75 C 11 s Ryd( 3s) 0.00257 1.62912 76 C 11 s Ryd( 4s) 0.00006 4.62603 77 C 11 px Val( 2p) 1.05164 0.15619 78 C 11 px Ryd( 3p) 0.00322 0.97143 79 C 11 py Val( 2p) 0.95862 0.18536 80 C 11 py Ryd( 3p) 0.00269 0.98762 81 C 11 pz Val( 2p) 1.05896 0.16379 82 C 11 pz Ryd( 3p) 0.00557 1.01443 83 C 11 dxy Ryd( 3d) 0.00149 2.23220 84 C 11 dxz Ryd( 3d) 0.00170 2.39075 85 C 11 dyz Ryd( 3d) 0.00135 2.54997 86 C 11 dx2y2 Ryd( 3d) 0.00100 2.47382 87 C 11 dz2 Ryd( 3d) 0.00078 2.23139 88 C 12 s Cor( 1s) 2.00000 -9.99432 89 C 12 s Val( 2s) 1.10906 -0.00022 90 C 12 s Ryd( 3s) 0.00049 1.56283 91 C 12 s Ryd( 4s) 0.00002 4.33829 92 C 12 px Val( 2p) 1.21778 0.10358 93 C 12 px Ryd( 3p) 0.00168 0.86289 94 C 12 py Val( 2p) 1.13926 0.12021 95 C 12 py Ryd( 3p) 0.00168 0.82103 96 C 12 pz Val( 2p) 1.18012 0.11088 97 C 12 pz Ryd( 3p) 0.00146 0.80729 98 C 12 dxy Ryd( 3d) 0.00020 2.08186 99 C 12 dxz Ryd( 3d) 0.00127 2.29256 100 C 12 dyz Ryd( 3d) 0.00094 2.33290 101 C 12 dx2y2 Ryd( 3d) 0.00142 2.35110 102 C 12 dz2 Ryd( 3d) 0.00048 2.09724 103 H 13 s Val( 1s) 0.78629 0.26506 104 H 13 s Ryd( 2s) 0.00256 0.83145 105 H 14 s Val( 1s) 0.79214 0.25992 106 H 14 s Ryd( 2s) 0.00352 0.85023 107 H 15 s Val( 1s) 0.81627 0.23684 108 H 15 s Ryd( 2s) 0.00208 0.83394 109 C 16 s Cor( 1s) 2.00000 -9.99159 110 C 16 s Val( 2s) 1.12237 -0.00391 111 C 16 s Ryd( 3s) 0.00085 1.51994 112 C 16 s Ryd( 4s) 0.00002 4.36482 113 C 16 px Val( 2p) 1.15834 0.11708 114 C 16 px Ryd( 3p) 0.00186 0.74877 115 C 16 py Val( 2p) 1.19479 0.10913 116 C 16 py Ryd( 3p) 0.00238 0.88532 117 C 16 pz Val( 2p) 1.19944 0.10893 118 C 16 pz Ryd( 3p) 0.00133 0.85255 119 C 16 dxy Ryd( 3d) 0.00042 2.10324 120 C 16 dxz Ryd( 3d) 0.00122 2.34480 121 C 16 dyz Ryd( 3d) 0.00149 2.34210 122 C 16 dx2y2 Ryd( 3d) 0.00100 2.30596 123 C 16 dz2 Ryd( 3d) 0.00014 2.06650 124 H 17 s Val( 1s) 0.79019 0.26623 125 H 17 s Ryd( 2s) 0.00098 0.88124 126 H 18 s Val( 1s) 0.82163 0.23323 127 H 18 s Ryd( 2s) 0.00415 0.83564 128 H 19 s Val( 1s) 0.79837 0.25730 129 H 19 s Ryd( 2s) 0.00380 0.84345 130 H 20 s Val( 1s) 0.86047 0.24507 131 H 20 s Ryd( 2s) 0.00709 0.94740 132 H 21 s Val( 1s) 0.86047 0.24507 133 H 21 s Ryd( 2s) 0.00709 0.94740 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.03120 2.00000 4.01077 0.02044 6.03120 C 2 -0.65586 2.00000 4.64623 0.00964 6.65586 H 3 0.21116 0.00000 0.78629 0.00256 0.78884 H 4 0.20434 0.00000 0.79214 0.00352 0.79566 H 5 0.18165 0.00000 0.81627 0.00208 0.81835 C 6 -0.68563 2.00000 4.67494 0.01069 6.68563 H 7 0.20883 0.00000 0.79019 0.00098 0.79117 H 8 0.17423 0.00000 0.82163 0.00415 0.82577 H 9 0.19783 0.00000 0.79837 0.00380 0.80217 N 10 -0.87556 2.00000 5.85099 0.02457 7.87556 C 11 -0.03120 2.00000 4.01077 0.02044 6.03120 C 12 -0.65586 2.00000 4.64623 0.00964 6.65586 H 13 0.21116 0.00000 0.78629 0.00256 0.78884 H 14 0.20434 0.00000 0.79214 0.00352 0.79566 H 15 0.18165 0.00000 0.81627 0.00208 0.81835 C 16 -0.68563 2.00000 4.67494 0.01069 6.68563 H 17 0.20883 0.00000 0.79019 0.00098 0.79117 H 18 0.17423 0.00000 0.82163 0.00415 0.82577 H 19 0.19783 0.00000 0.79837 0.00380 0.80217 H 20 0.13244 0.00000 0.86047 0.00709 0.86756 H 21 0.13244 0.00000 0.86047 0.00709 0.86756 ==================================================================== * Total * -1.00000 13.99998 43.84557 0.15445 58.00000 Natural Population --------------------------------------------------------- Core 13.99998 ( 99.9999% of 14) Valence 43.84557 ( 99.6490% of 44) Natural Minimal Basis 57.84555 ( 99.7337% of 58) Natural Rydberg Basis 0.15445 ( 0.2663% of 58) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.94)2p( 3.07)3p( 0.01)3d( 0.01) C 2 [core]2s( 1.11)2p( 3.54) H 3 1s( 0.79) H 4 1s( 0.79) H 5 1s( 0.82) C 6 [core]2s( 1.12)2p( 3.55)3p( 0.01) H 7 1s( 0.79) H 8 1s( 0.82) H 9 1s( 0.80) N 10 [core]2s( 1.41)2p( 4.44)3p( 0.02)3d( 0.01) C 11 [core]2s( 0.94)2p( 3.07)3p( 0.01)3d( 0.01) C 12 [core]2s( 1.11)2p( 3.54) H 13 1s( 0.79) H 14 1s( 0.79) H 15 1s( 0.82) C 16 [core]2s( 1.12)2p( 3.55)3p( 0.01) H 17 1s( 0.79) H 18 1s( 0.82) H 19 1s( 0.80) H 20 1s( 0.86)2s( 0.01) H 21 1s( 0.86)2s( 0.01) 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 57.18562 0.81438 7 20 0 2 2 2 2 2 1.88 57.38008 0.61992 7 20 0 2 1 0 3 2 1.86 57.38008 0.61992 7 20 0 2 1 0 4 2 1.82 57.38008 0.61992 7 20 0 2 1 0 5 2 1.78 57.38008 0.61992 7 20 0 2 1 0 6 2 1.75 57.38593 0.61407 7 20 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99998 (100.000% of 14) Valence Lewis 43.38595 ( 98.604% of 44) ================== ============================= Total Lewis 57.38593 ( 98.941% of 58) ----------------------------------------------------- Valence non-Lewis 0.49729 ( 0.857% of 58) Rydberg non-Lewis 0.11678 ( 0.201% of 58) ================== ============================= Total non-Lewis 0.61407 ( 1.059% 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. (1.88889) LP ( 1) N 10 s( 40.16%)p 1.49( 59.76%)d 0.00( 0.07%) 0.0000 0.6334 0.0217 -0.0015 0.0000 0.0000 0.0000 0.0000 0.7729 -0.0146 0.0009 0.0000 0.0000 -0.0037 -0.0270 9. (1.75091) LP ( 2) N 10 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0173 0.0150 -0.0066 0.0000 0.0000 0.0000 -0.0305 -0.0009 0.0000 0.0000 10. (1.98352) BD ( 1) C 1- C 2 ( 48.34%) 0.6952* C 1 s( 24.76%)p 3.04( 75.17%)d 0.00( 0.06%) 0.0000 0.4975 -0.0108 -0.0004 -0.2374 -0.0162 0.6602 -0.0092 0.5091 0.0051 -0.0089 -0.0045 0.0192 -0.0115 -0.0017 ( 51.66%) 0.7188* C 2 s( 30.35%)p 2.29( 69.61%)d 0.00( 0.04%) 0.0000 0.5509 -0.0023 -0.0031 0.2334 -0.0092 -0.6141 0.0023 -0.5142 0.0016 -0.0078 -0.0061 0.0165 -0.0075 0.0012 11. (1.98628) BD ( 1) C 1- C 6 ( 47.36%) 0.6882* C 1 s( 24.91%)p 3.01( 75.03%)d 0.00( 0.06%) 0.0000 0.4991 -0.0009 -0.0004 0.7783 0.0088 0.1675 0.0003 -0.3411 -0.0089 0.0126 -0.0153 -0.0040 0.0137 -0.0046 ( 52.64%) 0.7255* C 6 s( 29.80%)p 2.35( 70.16%)d 0.00( 0.04%) 0.0000 0.5459 -0.0005 -0.0025 -0.7528 0.0083 -0.1625 -0.0058 0.3290 -0.0097 0.0067 -0.0118 -0.0020 0.0130 -0.0051 12. (1.97938) BD ( 1) C 1- N 10 ( 44.21%) 0.6649* C 1 s( 28.70%)p 2.48( 71.22%)d 0.00( 0.08%) 0.0000 0.5353 -0.0203 -0.0003 -0.0005 -0.0101 -0.7300 -0.0078 0.4226 0.0255 -0.0002 -0.0006 -0.0227 -0.0173 -0.0004 ( 55.79%) 0.7470* N 10 s( 29.96%)p 2.33( 69.90%)d 0.00( 0.14%) 0.0000 0.5469 -0.0229 0.0015 -0.0104 0.0011 0.7055 0.0356 -0.4470 0.0077 -0.0003 0.0002 -0.0294 -0.0200 0.0128 13. (1.97299) BD ( 1) C 1- H 21 ( 58.55%) 0.7651* C 1 s( 21.68%)p 3.61( 78.21%)d 0.00( 0.10%) 0.0000 0.4649 0.0274 0.0011 -0.5798 0.0052 -0.0445 -0.0045 -0.6660 0.0213 -0.0043 0.0263 -0.0023 0.0110 0.0135 ( 41.45%) 0.6439* H 21 s(100.00%) 0.9998 0.0182 14. (1.99093) BD ( 1) C 2- H 3 ( 60.76%) 0.7795* C 2 s( 23.42%)p 3.27( 76.49%)d 0.00( 0.09%) 0.0000 0.4840 -0.0018 0.0007 -0.8115 0.0032 -0.1263 0.0049 0.3007 0.0041 0.0058 -0.0166 -0.0025 0.0219 -0.0091 ( 39.24%) 0.6264* H 3 s(100.00%) 1.0000 0.0022 15. (1.99107) BD ( 1) C 2- H 4 ( 60.66%) 0.7789* C 2 s( 23.01%)p 3.34( 76.91%)d 0.00( 0.09%) 0.0000 0.4796 0.0015 0.0011 0.5344 -0.0069 0.0528 0.0046 0.6933 0.0062 0.0025 0.0247 0.0032 0.0094 0.0130 ( 39.34%) 0.6272* H 4 s(100.00%) 1.0000 0.0050 16. (1.99331) BD ( 1) C 2- H 5 ( 59.33%) 0.7703* C 2 s( 23.19%)p 3.31( 76.71%)d 0.00( 0.10%) 0.0000 0.4816 -0.0005 0.0010 0.0161 -0.0056 0.7766 0.0082 -0.4044 0.0072 0.0009 -0.0003 -0.0215 -0.0214 -0.0064 ( 40.67%) 0.6377* H 5 s(100.00%) 1.0000 0.0023 17. (1.99055) BD ( 1) C 6- H 7 ( 60.58%) 0.7784* C 6 s( 23.56%)p 3.24( 76.35%)d 0.00( 0.09%) 0.0000 0.4854 -0.0031 0.0006 0.2744 0.0071 -0.6596 0.0026 -0.5031 -0.0010 -0.0131 -0.0104 0.0226 -0.0109 0.0010 ( 39.42%) 0.6278* H 7 s(100.00%) 1.0000 0.0010 18. (1.99290) BD ( 1) C 6- H 8 ( 59.25%) 0.7698* C 6 s( 23.31%)p 3.29( 76.60%)d 0.00( 0.09%) 0.0000 0.4828 -0.0012 0.0007 -0.0217 0.0079 0.7223 0.0028 -0.4937 -0.0064 0.0005 -0.0002 -0.0249 -0.0181 0.0004 ( 40.75%) 0.6383* H 8 s(100.00%) 1.0000 0.0058 19. (1.99216) BD ( 1) C 6- H 9 ( 60.31%) 0.7766* C 6 s( 23.30%)p 3.29( 76.61%)d 0.00( 0.09%) 0.0000 0.4827 0.0000 0.0008 0.5973 0.0099 0.1246 -0.0023 0.6275 -0.0024 0.0052 0.0254 0.0054 0.0122 0.0065 ( 39.69%) 0.6300* H 9 s(100.00%) 1.0000 0.0045 20. (1.97938) BD ( 1) N 10- C 11 ( 55.79%) 0.7470* N 10 s( 29.96%)p 2.33( 69.90%)d 0.00( 0.14%) 0.0000 0.5469 -0.0229 0.0015 0.0104 -0.0011 -0.7055 -0.0356 -0.4470 0.0077 -0.0003 -0.0002 0.0294 -0.0200 0.0128 ( 44.21%) 0.6649* C 11 s( 28.70%)p 2.48( 71.22%)d 0.00( 0.08%) 0.0000 0.5353 -0.0203 -0.0003 0.0005 0.0101 0.7300 0.0078 0.4226 0.0255 -0.0002 0.0006 0.0227 -0.0173 -0.0004 21. (1.98352) BD ( 1) C 11- C 12 ( 48.34%) 0.6952* C 11 s( 24.76%)p 3.04( 75.17%)d 0.00( 0.06%) 0.0000 0.4975 -0.0108 -0.0004 0.2374 0.0162 -0.6602 0.0092 0.5091 0.0051 -0.0089 0.0045 -0.0192 -0.0115 -0.0017 ( 51.66%) 0.7188* C 12 s( 30.35%)p 2.29( 69.61%)d 0.00( 0.04%) 0.0000 0.5509 -0.0023 -0.0031 -0.2334 0.0092 0.6141 -0.0023 -0.5142 0.0016 -0.0078 0.0061 -0.0165 -0.0075 0.0012 22. (1.98628) BD ( 1) C 11- C 16 ( 47.36%) 0.6882* C 11 s( 24.91%)p 3.01( 75.03%)d 0.00( 0.06%) 0.0000 0.4991 -0.0009 -0.0004 -0.7783 -0.0088 -0.1675 -0.0003 -0.3411 -0.0089 0.0126 0.0153 0.0040 0.0137 -0.0046 ( 52.64%) 0.7255* C 16 s( 29.80%)p 2.35( 70.16%)d 0.00( 0.04%) 0.0000 0.5459 -0.0005 -0.0025 0.7528 -0.0083 0.1625 0.0058 0.3290 -0.0097 0.0067 0.0118 0.0020 0.0130 -0.0051 23. (1.97299) BD ( 1) C 11- H 20 ( 58.55%) 0.7651* C 11 s( 21.68%)p 3.61( 78.21%)d 0.00( 0.10%) 0.0000 0.4649 0.0274 0.0011 0.5798 -0.0052 0.0445 0.0045 -0.6660 0.0213 -0.0043 -0.0263 0.0023 0.0110 0.0135 ( 41.45%) 0.6439* H 20 s(100.00%) 0.9998 0.0182 24. (1.99093) BD ( 1) C 12- H 13 ( 60.76%) 0.7795* C 12 s( 23.42%)p 3.27( 76.49%)d 0.00( 0.09%) 0.0000 0.4840 -0.0018 0.0007 0.8115 -0.0032 0.1263 -0.0049 0.3007 0.0041 0.0058 0.0166 0.0025 0.0219 -0.0091 ( 39.24%) 0.6264* H 13 s(100.00%) 1.0000 0.0022 25. (1.99107) BD ( 1) C 12- H 14 ( 60.66%) 0.7789* C 12 s( 23.01%)p 3.34( 76.91%)d 0.00( 0.09%) 0.0000 0.4796 0.0015 0.0011 -0.5344 0.0069 -0.0528 -0.0046 0.6933 0.0062 0.0025 -0.0247 -0.0032 0.0094 0.0130 ( 39.34%) 0.6272* H 14 s(100.00%) 1.0000 0.0050 26. (1.99331) BD ( 1) C 12- H 15 ( 59.33%) 0.7703* C 12 s( 23.19%)p 3.31( 76.71%)d 0.00( 0.10%) 0.0000 0.4816 -0.0005 0.0010 -0.0161 0.0056 -0.7766 -0.0082 -0.4044 0.0072 0.0009 0.0003 0.0215 -0.0214 -0.0064 ( 40.67%) 0.6377* H 15 s(100.00%) 1.0000 0.0023 27. (1.99055) BD ( 1) C 16- H 17 ( 60.58%) 0.7784* C 16 s( 23.56%)p 3.24( 76.35%)d 0.00( 0.09%) 0.0000 0.4854 -0.0031 0.0006 -0.2744 -0.0071 0.6596 -0.0026 -0.5031 -0.0010 -0.0131 0.0104 -0.0226 -0.0109 0.0010 ( 39.42%) 0.6278* H 17 s(100.00%) 1.0000 0.0010 28. (1.99290) BD ( 1) C 16- H 18 ( 59.25%) 0.7698* C 16 s( 23.31%)p 3.29( 76.60%)d 0.00( 0.09%) 0.0000 0.4828 -0.0012 0.0007 0.0217 -0.0079 -0.7223 -0.0028 -0.4937 -0.0064 0.0005 0.0002 0.0249 -0.0181 0.0004 ( 40.75%) 0.6383* H 18 s(100.00%) 1.0000 0.0058 29. (1.99216) BD ( 1) C 16- H 19 ( 60.31%) 0.7766* C 16 s( 23.30%)p 3.29( 76.61%)d 0.00( 0.09%) 0.0000 0.4827 0.0000 0.0008 -0.5973 -0.0099 -0.1246 0.0023 0.6275 -0.0024 0.0052 -0.0254 -0.0054 0.0122 0.0065 ( 39.69%) 0.6300* H 19 s(100.00%) 1.0000 0.0045 ---------------- non-Lewis ---------------------------------------------------- 30. (0.02577) BD*( 1) C 1- C 2 ( 51.66%) 0.7188* C 1 s( 24.76%)p 3.04( 75.17%)d 0.00( 0.06%) 0.0000 -0.4975 0.0108 0.0004 0.2374 0.0162 -0.6602 0.0092 -0.5091 -0.0051 0.0089 0.0045 -0.0192 0.0115 0.0017 ( 48.34%) -0.6952* C 2 s( 30.35%)p 2.29( 69.61%)d 0.00( 0.04%) 0.0000 -0.5509 0.0023 0.0031 -0.2334 0.0092 0.6141 -0.0023 0.5142 -0.0016 0.0078 0.0061 -0.0165 0.0075 -0.0012 31. (0.06349) BD*( 1) C 1- C 6 ( 52.64%) 0.7255* C 1 s( 24.91%)p 3.01( 75.03%)d 0.00( 0.06%) 0.0000 -0.4991 0.0009 0.0004 -0.7783 -0.0088 -0.1675 -0.0003 0.3411 0.0089 -0.0126 0.0153 0.0040 -0.0137 0.0046 ( 47.36%) -0.6882* C 6 s( 29.80%)p 2.35( 70.16%)d 0.00( 0.04%) 0.0000 -0.5459 0.0005 0.0025 0.7528 -0.0083 0.1625 0.0058 -0.3290 0.0097 -0.0067 0.0118 0.0020 -0.0130 0.0051 32. (0.01650) BD*( 1) C 1- N 10 ( 55.79%) 0.7470* C 1 s( 28.70%)p 2.48( 71.22%)d 0.00( 0.08%) 0.0000 0.5353 -0.0203 -0.0003 -0.0005 -0.0101 -0.7300 -0.0078 0.4226 0.0255 -0.0002 -0.0006 -0.0227 -0.0173 -0.0004 ( 44.21%) -0.6649* N 10 s( 29.96%)p 2.33( 69.90%)d 0.00( 0.14%) 0.0000 0.5469 -0.0229 0.0015 -0.0104 0.0011 0.7055 0.0356 -0.4470 0.0077 -0.0003 0.0002 -0.0294 -0.0200 0.0128 33. (0.07224) BD*( 1) C 1- H 21 ( 41.45%) 0.6439* C 1 s( 21.68%)p 3.61( 78.21%)d 0.00( 0.10%) 0.0000 -0.4649 -0.0274 -0.0011 0.5798 -0.0052 0.0445 0.0045 0.6660 -0.0213 0.0043 -0.0263 0.0023 -0.0110 -0.0135 ( 58.55%) -0.7651* H 21 s(100.00%) -0.9998 -0.0182 34. (0.00838) BD*( 1) C 2- H 3 ( 39.24%) 0.6264* C 2 s( 23.42%)p 3.27( 76.49%)d 0.00( 0.09%) 0.0000 -0.4840 0.0018 -0.0007 0.8115 -0.0032 0.1263 -0.0049 -0.3007 -0.0041 -0.0058 0.0166 0.0025 -0.0219 0.0091 ( 60.76%) -0.7795* H 3 s(100.00%) -1.0000 -0.0022 35. (0.01470) BD*( 1) C 2- H 4 ( 39.34%) 0.6272* C 2 s( 23.01%)p 3.34( 76.91%)d 0.00( 0.09%) 0.0000 -0.4796 -0.0015 -0.0011 -0.5344 0.0069 -0.0528 -0.0046 -0.6933 -0.0062 -0.0025 -0.0247 -0.0032 -0.0094 -0.0130 ( 60.66%) -0.7789* H 4 s(100.00%) -1.0000 -0.0050 36. (0.00939) BD*( 1) C 2- H 5 ( 40.67%) 0.6377* C 2 s( 23.19%)p 3.31( 76.71%)d 0.00( 0.10%) 0.0000 -0.4816 0.0005 -0.0010 -0.0161 0.0056 -0.7766 -0.0082 0.4044 -0.0072 -0.0009 0.0003 0.0215 0.0214 0.0064 ( 59.33%) -0.7703* H 5 s(100.00%) -1.0000 -0.0023 37. (0.00925) BD*( 1) C 6- H 7 ( 39.42%) 0.6278* C 6 s( 23.56%)p 3.24( 76.35%)d 0.00( 0.09%) 0.0000 -0.4854 0.0031 -0.0006 -0.2744 -0.0071 0.6596 -0.0026 0.5031 0.0010 0.0131 0.0104 -0.0226 0.0109 -0.0010 ( 60.58%) -0.7784* H 7 s(100.00%) -1.0000 -0.0010 38. (0.01611) BD*( 1) C 6- H 8 ( 40.75%) 0.6383* C 6 s( 23.31%)p 3.29( 76.60%)d 0.00( 0.09%) 0.0000 -0.4828 0.0012 -0.0007 0.0217 -0.0079 -0.7223 -0.0028 0.4937 0.0064 -0.0005 0.0002 0.0249 0.0181 -0.0004 ( 59.25%) -0.7698* H 8 s(100.00%) -1.0000 -0.0058 39. (0.01280) BD*( 1) C 6- H 9 ( 39.69%) 0.6300* C 6 s( 23.30%)p 3.29( 76.61%)d 0.00( 0.09%) 0.0000 -0.4827 0.0000 -0.0008 -0.5973 -0.0099 -0.1246 0.0023 -0.6275 0.0024 -0.0052 -0.0254 -0.0054 -0.0122 -0.0065 ( 60.31%) -0.7766* H 9 s(100.00%) -1.0000 -0.0045 40. (0.01650) BD*( 1) N 10- C 11 ( 44.21%) 0.6649* N 10 s( 29.96%)p 2.33( 69.90%)d 0.00( 0.14%) 0.0000 -0.5469 0.0229 -0.0015 -0.0104 0.0011 0.7055 0.0356 0.4470 -0.0077 0.0003 0.0002 -0.0294 0.0200 -0.0128 ( 55.79%) -0.7470* C 11 s( 28.70%)p 2.48( 71.22%)d 0.00( 0.08%) 0.0000 -0.5353 0.0203 0.0003 -0.0005 -0.0101 -0.7300 -0.0078 -0.4226 -0.0255 0.0002 -0.0006 -0.0227 0.0173 0.0004 41. (0.02577) BD*( 1) C 11- C 12 ( 51.66%) 0.7188* C 11 s( 24.76%)p 3.04( 75.17%)d 0.00( 0.06%) 0.0000 -0.4975 0.0108 0.0004 -0.2374 -0.0162 0.6602 -0.0092 -0.5091 -0.0051 0.0089 -0.0045 0.0192 0.0115 0.0017 ( 48.34%) -0.6952* C 12 s( 30.35%)p 2.29( 69.61%)d 0.00( 0.04%) 0.0000 -0.5509 0.0023 0.0031 0.2334 -0.0092 -0.6141 0.0023 0.5142 -0.0016 0.0078 -0.0061 0.0165 0.0075 -0.0012 42. (0.06349) BD*( 1) C 11- C 16 ( 52.64%) 0.7255* C 11 s( 24.91%)p 3.01( 75.03%)d 0.00( 0.06%) 0.0000 -0.4991 0.0009 0.0004 0.7783 0.0088 0.1675 0.0003 0.3411 0.0089 -0.0126 -0.0153 -0.0040 -0.0137 0.0046 ( 47.36%) -0.6882* C 16 s( 29.80%)p 2.35( 70.16%)d 0.00( 0.04%) 0.0000 -0.5459 0.0005 0.0025 -0.7528 0.0083 -0.1625 -0.0058 -0.3290 0.0097 -0.0067 -0.0118 -0.0020 -0.0130 0.0051 43. (0.07224) BD*( 1) C 11- H 20 ( 41.45%) 0.6439* C 11 s( 21.68%)p 3.61( 78.21%)d 0.00( 0.10%) 0.0000 -0.4649 -0.0274 -0.0011 -0.5798 0.0052 -0.0445 -0.0045 0.6660 -0.0213 0.0043 0.0263 -0.0023 -0.0110 -0.0135 ( 58.55%) -0.7651* H 20 s(100.00%) -0.9998 -0.0182 44. (0.00838) BD*( 1) C 12- H 13 ( 39.24%) 0.6264* C 12 s( 23.42%)p 3.27( 76.49%)d 0.00( 0.09%) 0.0000 -0.4840 0.0018 -0.0007 -0.8115 0.0032 -0.1263 0.0049 -0.3007 -0.0041 -0.0058 -0.0166 -0.0025 -0.0219 0.0091 ( 60.76%) -0.7795* H 13 s(100.00%) -1.0000 -0.0022 45. (0.01470) BD*( 1) C 12- H 14 ( 39.34%) 0.6272* C 12 s( 23.01%)p 3.34( 76.91%)d 0.00( 0.09%) 0.0000 -0.4796 -0.0015 -0.0011 0.5344 -0.0069 0.0528 0.0046 -0.6933 -0.0062 -0.0025 0.0247 0.0032 -0.0094 -0.0130 ( 60.66%) -0.7789* H 14 s(100.00%) -1.0000 -0.0050 46. (0.00939) BD*( 1) C 12- H 15 ( 40.67%) 0.6377* C 12 s( 23.19%)p 3.31( 76.71%)d 0.00( 0.10%) 0.0000 -0.4816 0.0005 -0.0010 0.0161 -0.0056 0.7766 0.0082 0.4044 -0.0072 -0.0009 -0.0003 -0.0215 0.0214 0.0064 ( 59.33%) -0.7703* H 15 s(100.00%) -1.0000 -0.0023 47. (0.00925) BD*( 1) C 16- H 17 ( 39.42%) 0.6278* C 16 s( 23.56%)p 3.24( 76.35%)d 0.00( 0.09%) 0.0000 -0.4854 0.0031 -0.0006 0.2744 0.0071 -0.6596 0.0026 0.5031 0.0010 0.0131 -0.0104 0.0226 0.0109 -0.0010 ( 60.58%) -0.7784* H 17 s(100.00%) -1.0000 -0.0010 48. (0.01611) BD*( 1) C 16- H 18 ( 40.75%) 0.6383* C 16 s( 23.31%)p 3.29( 76.60%)d 0.00( 0.09%) 0.0000 -0.4828 0.0012 -0.0007 -0.0217 0.0079 0.7223 0.0028 0.4937 0.0064 -0.0005 -0.0002 -0.0249 0.0181 -0.0004 ( 59.25%) -0.7698* H 18 s(100.00%) -1.0000 -0.0058 49. (0.01280) BD*( 1) C 16- H 19 ( 39.69%) 0.6300* C 16 s( 23.30%)p 3.29( 76.61%)d 0.00( 0.09%) 0.0000 -0.4827 0.0000 -0.0008 0.5973 0.0099 0.1246 -0.0023 -0.6275 0.0024 -0.0052 0.0254 0.0054 -0.0122 -0.0065 ( 60.31%) -0.7766* H 19 s(100.00%) -1.0000 -0.0045 50. (0.00615) RY ( 1) C 1 s( 4.86%)p15.67( 76.18%)d 3.90( 18.96%) 0.0000 0.0209 0.2193 0.0091 -0.0252 0.4358 -0.0058 0.4654 0.0204 -0.5951 0.3139 -0.2060 -0.1902 0.0446 0.1024 51. (0.00386) RY ( 2) C 1 s( 6.59%)p13.17( 86.83%)d 1.00( 6.58%) 0.0000 -0.0094 0.2483 -0.0647 0.0138 0.4282 0.0147 0.3266 0.0229 0.7598 0.1582 0.0832 -0.0541 0.1402 0.1062 52. (0.00294) RY ( 3) C 1 s( 30.63%)p 0.73( 22.25%)d 1.54( 47.12%) 0.0000 0.0010 0.5535 -0.0008 0.0233 -0.3977 0.0033 0.2350 0.0202 -0.0902 -0.4164 0.3431 -0.2979 0.1065 0.2830 53. (0.00167) RY ( 4) C 1 s( 5.11%)p14.30( 73.13%)d 4.26( 21.76%) 0.0000 0.0017 0.2203 0.0509 0.0119 0.5845 -0.0057 -0.5995 0.0231 -0.1717 -0.2144 0.3131 0.1178 0.1063 0.2200 54. (0.00068) RY ( 5) C 1 s( 1.71%)p10.87( 18.61%)d46.53( 79.68%) 0.0000 -0.0060 0.1081 0.0735 -0.0099 -0.2423 -0.0001 -0.3482 0.0093 0.0770 0.3062 -0.4698 -0.1525 0.5298 0.4223 55. (0.00024) RY ( 6) C 1 s( 4.63%)p 1.02( 4.70%)d19.59( 90.67%) 0.0000 -0.0077 -0.0856 0.1973 0.0066 -0.1253 0.0194 -0.1752 0.0004 0.0134 0.6197 0.5186 -0.3910 -0.2929 0.1226 56. (0.00014) RY ( 7) C 1 s( 6.17%)p 0.11( 0.69%)d15.09( 93.14%) 0.0000 0.0050 0.1101 0.2226 -0.0064 -0.0372 -0.0049 -0.0070 0.0179 -0.0716 0.1291 0.2626 -0.0259 0.6240 -0.6750 57. (0.00009) RY ( 8) C 1 s( 4.61%)p 1.62( 7.48%)d19.06( 87.91%) 58. (0.00003) RY ( 9) C 1 s( 74.38%)p 0.10( 7.11%)d 0.25( 18.52%) 59. (0.00001) RY (10) C 1 s( 61.25%)p 0.06( 3.39%)d 0.58( 35.36%) 60. (0.00277) RY ( 1) C 2 s( 1.97%)p46.95( 92.65%)d 2.72( 5.38%) 0.0000 -0.0019 0.1404 -0.0026 -0.0081 -0.3806 -0.0027 -0.6808 0.0034 0.5640 0.0188 0.1104 0.0171 -0.1708 -0.1085 61. (0.00158) RY ( 2) C 2 s( 1.95%)p44.62( 86.88%)d 5.74( 11.17%) 0.0000 -0.0061 0.1393 0.0064 -0.0150 -0.8243 0.0007 0.2150 -0.0004 -0.3780 0.1856 0.1932 0.1031 -0.0899 0.1457 62. (0.00070) RY ( 3) C 2 s( 45.90%)p 1.03( 47.28%)d 0.15( 6.82%) 0.0000 -0.0075 0.6773 0.0125 -0.0052 0.0538 -0.0002 0.4831 -0.0078 0.4862 -0.0860 0.1165 0.1300 0.1100 0.1351 63. (0.00027) RY ( 4) C 2 s( 26.71%)p 0.94( 25.00%)d 1.81( 48.29%) 0.0000 0.0074 0.5151 -0.0417 0.0170 -0.0288 0.0165 -0.3342 0.0018 -0.3700 -0.1620 -0.5442 0.1939 0.3273 -0.1256 64. (0.00016) RY ( 5) C 2 s( 1.24%)p 7.87( 9.80%)d71.47( 88.96%) 0.0000 -0.0046 0.1065 -0.0328 0.0106 -0.1603 -0.0192 0.2659 0.0230 0.0245 -0.2235 -0.2954 -0.4803 -0.4272 -0.5824 65. (0.00002) RY ( 6) C 2 s( 35.02%)p 0.47( 16.55%)d 1.38( 48.43%) 66. (0.00001) RY ( 7) C 2 s( 4.51%)p 2.44( 10.99%)d18.73( 84.49%) 67. (0.00001) RY ( 8) C 2 s( 7.03%)p 0.41( 2.91%)d12.81( 90.06%) 68. (0.00000) RY ( 9) C 2 s( 64.57%)p 0.07( 4.28%)d 0.48( 31.15%) 69. (0.00000) RY (10) C 2 s( 11.12%)p 0.35( 3.94%)d 7.64( 84.94%) 70. (0.00256) RY ( 1) H 3 s(100.00%) -0.0022 1.0000 71. (0.00354) RY ( 1) H 4 s(100.00%) -0.0050 1.0000 72. (0.00208) RY ( 1) H 5 s(100.00%) -0.0023 1.0000 73. (0.00316) RY ( 1) C 6 s( 16.68%)p 4.89( 81.54%)d 0.11( 1.78%) 0.0000 -0.0122 0.4078 0.0186 0.0029 0.5372 -0.0016 -0.6478 -0.0094 -0.3272 0.0779 0.0732 0.0229 0.0526 -0.0558 74. (0.00183) RY ( 2) C 6 s( 9.96%)p 8.13( 81.01%)d 0.91( 9.03%) 0.0000 -0.0077 0.3153 0.0113 -0.0044 0.3184 0.0025 0.7129 -0.0032 -0.4478 -0.1343 0.1442 0.1380 0.1711 -0.0558 75. (0.00094) RY ( 3) C 6 s( 3.28%)p22.66( 74.26%)d 6.85( 22.46%) 0.0000 -0.0016 0.1797 0.0221 -0.0020 0.5341 0.0099 0.1366 0.0113 0.6621 -0.2410 -0.3483 0.1133 -0.1015 0.1485 76. (0.00019) RY ( 4) C 6 s( 28.18%)p 1.04( 29.18%)d 1.51( 42.64%) 0.0000 0.0094 0.5256 -0.0739 0.0039 -0.5211 0.0208 -0.1329 0.0028 -0.0467 -0.3197 -0.3628 0.4014 0.1759 0.0228 77. (0.00018) RY ( 5) C 6 s( 31.38%)p 0.15( 4.84%)d 2.03( 63.78%) 0.0000 0.0042 0.5347 -0.1669 0.0091 -0.1592 -0.0240 0.1475 0.0092 0.0224 0.3035 -0.1330 -0.6322 -0.3206 0.1599 78. (0.00002) RY ( 6) C 6 s( 10.44%)p 1.40( 14.66%)d 7.17( 74.89%) 79. (0.00001) RY ( 7) C 6 s( 1.99%)p 1.67( 3.31%)d47.67( 94.70%) 80. (0.00000) RY ( 8) C 6 s( 1.66%)p 4.56( 7.57%)d54.70( 90.77%) 81. (0.00000) RY ( 9) C 6 s( 95.25%)p 0.01( 1.39%)d 0.04( 3.36%) 82. (0.00000) RY (10) C 6 s( 1.23%)p 2.05( 2.51%)d78.57( 96.27%) 83. (0.00098) RY ( 1) H 7 s(100.00%) -0.0010 1.0000 84. (0.00417) RY ( 1) H 8 s(100.00%) -0.0058 1.0000 85. (0.00382) RY ( 1) H 9 s(100.00%) -0.0045 1.0000 86. (0.00520) RY ( 1) N 10 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) 0.0000 0.0000 0.0000 0.0000 0.0155 0.9941 -0.0058 0.0754 0.0000 0.0000 0.0000 -0.0749 -0.0169 0.0000 0.0000 87. (0.00437) RY ( 2) N 10 s( 19.44%)p 3.97( 77.24%)d 0.17( 3.32%) 0.0000 0.0077 0.4362 0.0638 0.0000 0.0000 0.0000 0.0000 -0.0302 -0.8783 0.0371 0.0000 0.0000 0.1312 0.1210 88. (0.00253) RY ( 3) N 10 s( 0.00%)p 1.00( 95.86%)d 0.04( 4.14%) 0.0000 0.0000 0.0000 0.0000 0.0052 -0.0728 -0.0406 0.9755 0.0000 0.0000 0.0000 -0.0255 0.2019 0.0000 0.0000 89. (0.00018) RY ( 4) N 10 s( 64.61%)p 0.21( 13.55%)d 0.34( 21.83%) 0.0000 0.0033 0.7957 0.1141 0.0000 0.0000 0.0000 0.0000 -0.0141 0.3679 -0.3622 0.0000 0.0000 -0.2628 0.1344 90. (0.00004) RY ( 5) N 10 s( 10.08%)p 0.24( 2.38%)d 8.68( 87.53%) 91. (0.00004) RY ( 6) N 10 s( 0.00%)p 1.00( 4.10%)d23.39( 95.90%) 92. (0.00002) RY ( 7) N 10 s( 37.56%)p 0.14( 5.34%)d 1.52( 57.10%) 93. (0.00001) RY ( 8) N 10 s( 26.13%)p 0.04( 1.17%)d 2.78( 72.69%) 94. (0.00000) RY ( 9) N 10 s( 0.00%)p 1.00( 0.90%)d99.99( 99.10%) 95. (0.00000) RY (10) N 10 s( 42.10%)p 0.01( 0.58%)d 1.36( 57.32%) 96. (0.00615) RY ( 1) C 11 s( 4.86%)p15.67( 76.18%)d 3.90( 18.96%) 0.0000 0.0209 0.2193 0.0091 0.0252 -0.4358 0.0058 -0.4654 0.0204 -0.5951 0.3139 0.2060 0.1902 0.0446 0.1024 97. (0.00386) RY ( 2) C 11 s( 6.59%)p13.17( 86.83%)d 1.00( 6.58%) 0.0000 -0.0094 0.2483 -0.0647 -0.0138 -0.4282 -0.0147 -0.3266 0.0229 0.7598 0.1582 -0.0832 0.0541 0.1402 0.1062 98. (0.00294) RY ( 3) C 11 s( 30.63%)p 0.73( 22.25%)d 1.54( 47.12%) 0.0000 0.0010 0.5535 -0.0008 -0.0233 0.3977 -0.0033 -0.2350 0.0202 -0.0902 -0.4164 -0.3431 0.2979 0.1065 0.2830 99. (0.00167) RY ( 4) C 11 s( 5.11%)p14.30( 73.13%)d 4.26( 21.76%) 0.0000 0.0017 0.2203 0.0509 -0.0119 -0.5845 0.0057 0.5995 0.0231 -0.1717 -0.2144 -0.3131 -0.1178 0.1063 0.2200 100. (0.00068) RY ( 5) C 11 s( 1.71%)p10.87( 18.61%)d46.53( 79.68%) 0.0000 -0.0060 0.1081 0.0735 0.0099 0.2423 0.0001 0.3482 0.0093 0.0770 0.3062 0.4698 0.1525 0.5298 0.4223 101. (0.00024) RY ( 6) C 11 s( 4.63%)p 1.02( 4.70%)d19.59( 90.67%) 0.0000 -0.0077 -0.0856 0.1973 -0.0066 0.1253 -0.0194 0.1752 0.0004 0.0134 0.6197 -0.5186 0.3910 -0.2929 0.1226 102. (0.00014) RY ( 7) C 11 s( 6.17%)p 0.11( 0.69%)d15.09( 93.14%) 0.0000 0.0050 0.1101 0.2226 0.0064 0.0372 0.0049 0.0070 0.0179 -0.0716 0.1291 -0.2626 0.0259 0.6240 -0.6750 103. (0.00009) RY ( 8) C 11 s( 4.61%)p 1.62( 7.48%)d19.06( 87.91%) 104. (0.00003) RY ( 9) C 11 s( 74.38%)p 0.10( 7.11%)d 0.25( 18.52%) 105. (0.00001) RY (10) C 11 s( 61.25%)p 0.06( 3.39%)d 0.58( 35.36%) 106. (0.00277) RY ( 1) C 12 s( 1.97%)p46.95( 92.65%)d 2.72( 5.38%) 0.0000 -0.0019 0.1404 -0.0026 0.0081 0.3806 0.0027 0.6808 0.0034 0.5640 0.0188 -0.1104 -0.0171 -0.1708 -0.1085 107. (0.00158) RY ( 2) C 12 s( 1.95%)p44.62( 86.88%)d 5.74( 11.17%) 0.0000 -0.0061 0.1393 0.0064 0.0150 0.8243 -0.0007 -0.2150 -0.0004 -0.3780 0.1856 -0.1932 -0.1031 -0.0899 0.1457 108. (0.00070) RY ( 3) C 12 s( 45.90%)p 1.03( 47.28%)d 0.15( 6.82%) 0.0000 -0.0075 0.6773 0.0125 0.0052 -0.0538 0.0002 -0.4831 -0.0078 0.4862 -0.0860 -0.1165 -0.1300 0.1100 0.1351 109. (0.00027) RY ( 4) C 12 s( 26.71%)p 0.94( 25.00%)d 1.81( 48.29%) 0.0000 0.0074 0.5151 -0.0417 -0.0170 0.0288 -0.0165 0.3342 0.0018 -0.3700 -0.1620 0.5442 -0.1939 0.3273 -0.1256 110. (0.00016) RY ( 5) C 12 s( 1.24%)p 7.87( 9.80%)d71.47( 88.96%) 0.0000 -0.0046 0.1065 -0.0328 -0.0106 0.1603 0.0192 -0.2659 0.0230 0.0245 -0.2235 0.2954 0.4803 -0.4272 -0.5824 111. (0.00002) RY ( 6) C 12 s( 35.02%)p 0.47( 16.55%)d 1.38( 48.43%) 112. (0.00001) RY ( 7) C 12 s( 4.51%)p 2.44( 10.99%)d18.73( 84.49%) 113. (0.00001) RY ( 8) C 12 s( 7.03%)p 0.41( 2.91%)d12.81( 90.06%) 114. (0.00000) RY ( 9) C 12 s( 64.57%)p 0.07( 4.28%)d 0.48( 31.15%) 115. (0.00000) RY (10) C 12 s( 11.12%)p 0.35( 3.94%)d 7.64( 84.94%) 116. (0.00256) RY ( 1) H 13 s(100.00%) -0.0022 1.0000 117. (0.00354) RY ( 1) H 14 s(100.00%) -0.0050 1.0000 118. (0.00208) RY ( 1) H 15 s(100.00%) -0.0023 1.0000 119. (0.00316) RY ( 1) C 16 s( 16.68%)p 4.89( 81.54%)d 0.11( 1.78%) 0.0000 -0.0122 0.4078 0.0186 -0.0029 -0.5372 0.0016 0.6478 -0.0094 -0.3272 0.0779 -0.0732 -0.0229 0.0526 -0.0558 120. (0.00183) RY ( 2) C 16 s( 9.96%)p 8.13( 81.01%)d 0.91( 9.03%) 0.0000 -0.0077 0.3153 0.0113 0.0044 -0.3184 -0.0025 -0.7129 -0.0032 -0.4478 -0.1343 -0.1442 -0.1380 0.1711 -0.0558 121. (0.00094) RY ( 3) C 16 s( 3.28%)p22.66( 74.26%)d 6.85( 22.46%) 0.0000 -0.0016 0.1797 0.0221 0.0020 -0.5341 -0.0099 -0.1366 0.0113 0.6621 -0.2410 0.3483 -0.1133 -0.1015 0.1485 122. (0.00019) RY ( 4) C 16 s( 28.18%)p 1.04( 29.18%)d 1.51( 42.64%) 0.0000 0.0094 0.5256 -0.0739 -0.0039 0.5211 -0.0208 0.1329 0.0028 -0.0467 -0.3197 0.3628 -0.4014 0.1759 0.0228 123. (0.00018) RY ( 5) C 16 s( 31.38%)p 0.15( 4.84%)d 2.03( 63.78%) 0.0000 0.0042 0.5347 -0.1669 -0.0091 0.1592 0.0240 -0.1475 0.0092 0.0224 0.3035 0.1330 0.6322 -0.3206 0.1599 124. (0.00002) RY ( 6) C 16 s( 10.44%)p 1.40( 14.66%)d 7.17( 74.89%) 125. (0.00001) RY ( 7) C 16 s( 1.99%)p 1.67( 3.31%)d47.67( 94.70%) 126. (0.00000) RY ( 8) C 16 s( 1.66%)p 4.56( 7.57%)d54.70( 90.77%) 127. (0.00000) RY ( 9) C 16 s( 95.25%)p 0.01( 1.39%)d 0.04( 3.36%) 128. (0.00000) RY (10) C 16 s( 1.23%)p 2.05( 2.51%)d78.57( 96.27%) 129. (0.00098) RY ( 1) H 17 s(100.00%) -0.0010 1.0000 130. (0.00417) RY ( 1) H 18 s(100.00%) -0.0058 1.0000 131. (0.00382) RY ( 1) H 19 s(100.00%) -0.0045 1.0000 132. (0.00737) RY ( 1) H 20 s(100.00%) -0.0182 0.9998 133. (0.00737) RY ( 1) H 21 s(100.00%) -0.0182 0.9998 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 -- -- 0.0 0.0 -- -- -- -- 9. LP ( 2) N 10 -- -- 90.6 180.5 -- -- -- -- 10. BD ( 1) C 1- C 2 53.9 110.2 -- -- -- 128.0 290.1 1.9 11. BD ( 1) C 1- C 6 114.1 14.2 113.6 13.1 1.1 67.3 192.9 1.8 13. BD ( 1) C 1- H 21 140.4 178.5 139.0 182.6 3.0 -- -- -- 14. BD ( 1) C 2- H 3 69.7 190.2 69.6 189.1 1.0 -- -- -- 15. BD ( 1) C 2- H 4 37.8 3.5 37.6 5.1 1.0 -- -- -- 21. BD ( 1) C 11- C 12 53.9 290.2 -- -- -- 128.0 110.1 1.9 22. BD ( 1) C 11- C 16 114.1 194.2 113.6 193.1 1.1 67.3 12.9 1.8 23. BD ( 1) C 11- H 20 140.4 358.5 139.0 2.6 3.0 -- -- -- 24. BD ( 1) C 12- H 13 69.7 10.2 69.6 9.1 1.0 -- -- -- 25. BD ( 1) C 12- H 14 37.8 183.5 37.6 185.1 1.0 -- -- -- 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 2.36 0.62 0.034 8. LP ( 1) N 10 31. BD*( 1) C 1- C 6 1.29 0.59 0.025 8. LP ( 1) N 10 33. BD*( 1) C 1- H 21 5.52 0.63 0.053 8. LP ( 1) N 10 36. BD*( 1) C 2- H 5 0.74 0.64 0.019 8. LP ( 1) N 10 41. BD*( 1) C 11- C 12 2.36 0.62 0.034 8. LP ( 1) N 10 42. BD*( 1) C 11- C 16 1.29 0.59 0.025 8. LP ( 1) N 10 43. BD*( 1) C 11- H 20 5.52 0.63 0.053 8. LP ( 1) N 10 46. BD*( 1) C 12- H 15 0.74 0.64 0.019 8. LP ( 1) N 10 50. RY ( 1) C 1 1.47 1.22 0.038 8. LP ( 1) N 10 52. RY ( 3) C 1 1.14 1.86 0.041 8. LP ( 1) N 10 96. RY ( 1) C 11 1.47 1.22 0.038 8. LP ( 1) N 10 98. RY ( 3) C 11 1.14 1.86 0.041 9. LP ( 2) N 10 30. BD*( 1) C 1- C 2 0.97 0.48 0.019 9. LP ( 2) N 10 31. BD*( 1) C 1- C 6 16.86 0.45 0.078 9. LP ( 2) N 10 33. BD*( 1) C 1- H 21 9.94 0.49 0.063 9. LP ( 2) N 10 38. BD*( 1) C 6- H 8 1.39 0.50 0.024 9. LP ( 2) N 10 41. BD*( 1) C 11- C 12 0.97 0.48 0.019 9. LP ( 2) N 10 42. BD*( 1) C 11- C 16 16.86 0.45 0.078 9. LP ( 2) N 10 43. BD*( 1) C 11- H 20 9.94 0.49 0.063 9. LP ( 2) N 10 48. BD*( 1) C 16- H 18 1.39 0.50 0.024 9. LP ( 2) N 10 50. RY ( 1) C 1 0.79 1.08 0.026 9. LP ( 2) N 10 52. RY ( 3) C 1 0.67 1.72 0.030 9. LP ( 2) N 10 96. RY ( 1) C 11 0.79 1.08 0.026 9. LP ( 2) N 10 98. RY ( 3) C 11 0.67 1.72 0.030 10. BD ( 1) C 1- C 2 32. BD*( 1) C 1- N 10 0.60 0.99 0.022 10. BD ( 1) C 1- C 2 34. BD*( 1) C 2- H 3 0.64 0.93 0.022 10. BD ( 1) C 1- C 2 35. BD*( 1) C 2- H 4 0.58 0.92 0.021 10. BD ( 1) C 1- C 2 37. BD*( 1) C 6- H 7 1.59 0.93 0.034 10. BD ( 1) C 1- C 2 40. BD*( 1) N 10- C 11 2.64 0.99 0.046 10. BD ( 1) C 1- C 2 73. RY ( 1) C 6 0.92 1.31 0.031 10. BD ( 1) C 1- C 2 87. RY ( 2) N 10 1.03 1.44 0.034 10. BD ( 1) C 1- C 2 88. RY ( 3) N 10 0.88 1.78 0.035 10. BD ( 1) C 1- C 2 133. RY ( 1) H 21 0.54 1.24 0.023 11. BD ( 1) C 1- C 6 34. BD*( 1) C 2- H 3 1.89 0.92 0.037 11. BD ( 1) C 1- C 6 37. BD*( 1) C 6- H 7 0.52 0.92 0.020 11. BD ( 1) C 1- C 6 38. BD*( 1) C 6- H 8 0.51 0.89 0.019 11. BD ( 1) C 1- C 6 60. RY ( 1) C 2 0.65 1.30 0.026 11. BD ( 1) C 1- C 6 86. RY ( 1) N 10 1.07 1.47 0.035 12. BD ( 1) C 1- N 10 36. BD*( 1) C 2- H 5 1.49 0.97 0.034 12. BD ( 1) C 1- N 10 38. BD*( 1) C 6- H 8 1.15 0.96 0.030 12. BD ( 1) C 1- N 10 41. BD*( 1) C 11- C 12 2.09 0.94 0.040 12. BD ( 1) C 1- N 10 60. RY ( 1) C 2 0.57 1.37 0.025 12. BD ( 1) C 1- N 10 74. RY ( 2) C 6 0.57 1.41 0.025 12. BD ( 1) C 1- N 10 97. RY ( 2) C 11 1.51 1.63 0.044 13. BD ( 1) C 1- H 21 35. BD*( 1) C 2- H 4 3.07 0.86 0.046 13. BD ( 1) C 1- H 21 39. BD*( 1) C 6- H 9 2.93 0.86 0.045 13. BD ( 1) C 1- H 21 47. BD*( 1) C 16- H 17 0.51 0.87 0.019 13. BD ( 1) C 1- H 21 86. RY ( 1) N 10 0.59 1.41 0.026 14. BD ( 1) C 2- H 3 31. BD*( 1) C 1- C 6 2.71 0.83 0.042 15. BD ( 1) C 2- H 4 33. BD*( 1) C 1- H 21 2.26 0.87 0.040 15. BD ( 1) C 2- H 4 53. RY ( 4) C 1 0.57 1.65 0.027 16. BD ( 1) C 2- H 5 32. BD*( 1) C 1- N 10 2.03 0.97 0.040 17. BD ( 1) C 6- H 7 30. BD*( 1) C 1- C 2 2.32 0.86 0.040 18. BD ( 1) C 6- H 8 32. BD*( 1) C 1- N 10 2.37 0.97 0.043 19. BD ( 1) C 6- H 9 33. BD*( 1) C 1- H 21 1.91 0.87 0.036 20. BD ( 1) N 10- C 11 30. BD*( 1) C 1- C 2 2.09 0.94 0.040 20. BD ( 1) N 10- C 11 46. BD*( 1) C 12- H 15 1.49 0.97 0.034 20. BD ( 1) N 10- C 11 48. BD*( 1) C 16- H 18 1.15 0.96 0.030 20. BD ( 1) N 10- C 11 51. RY ( 2) C 1 1.51 1.63 0.044 20. BD ( 1) N 10- C 11 106. RY ( 1) C 12 0.57 1.37 0.025 20. BD ( 1) N 10- C 11 120. RY ( 2) C 16 0.57 1.41 0.025 21. BD ( 1) C 11- C 12 32. BD*( 1) C 1- N 10 2.64 0.99 0.046 21. BD ( 1) C 11- C 12 40. BD*( 1) N 10- C 11 0.60 0.99 0.022 21. BD ( 1) C 11- C 12 44. BD*( 1) C 12- H 13 0.64 0.93 0.022 21. BD ( 1) C 11- C 12 45. BD*( 1) C 12- H 14 0.58 0.92 0.021 21. BD ( 1) C 11- C 12 47. BD*( 1) C 16- H 17 1.59 0.93 0.034 21. BD ( 1) C 11- C 12 87. RY ( 2) N 10 1.03 1.44 0.034 21. BD ( 1) C 11- C 12 88. RY ( 3) N 10 0.88 1.78 0.035 21. BD ( 1) C 11- C 12 119. RY ( 1) C 16 0.92 1.31 0.031 21. BD ( 1) C 11- C 12 132. RY ( 1) H 20 0.54 1.24 0.023 22. BD ( 1) C 11- C 16 44. BD*( 1) C 12- H 13 1.89 0.92 0.037 22. BD ( 1) C 11- C 16 47. BD*( 1) C 16- H 17 0.52 0.92 0.020 22. BD ( 1) C 11- C 16 48. BD*( 1) C 16- H 18 0.51 0.89 0.019 22. BD ( 1) C 11- C 16 86. RY ( 1) N 10 1.07 1.47 0.035 22. BD ( 1) C 11- C 16 106. RY ( 1) C 12 0.65 1.30 0.026 23. BD ( 1) C 11- H 20 37. BD*( 1) C 6- H 7 0.51 0.87 0.019 23. BD ( 1) C 11- H 20 45. BD*( 1) C 12- H 14 3.07 0.86 0.046 23. BD ( 1) C 11- H 20 49. BD*( 1) C 16- H 19 2.93 0.86 0.045 23. BD ( 1) C 11- H 20 86. RY ( 1) N 10 0.59 1.41 0.026 24. BD ( 1) C 12- H 13 42. BD*( 1) C 11- C 16 2.71 0.83 0.042 25. BD ( 1) C 12- H 14 43. BD*( 1) C 11- H 20 2.26 0.87 0.040 25. BD ( 1) C 12- H 14 99. RY ( 4) C 11 0.57 1.65 0.027 26. BD ( 1) C 12- H 15 40. BD*( 1) N 10- C 11 2.03 0.97 0.040 27. BD ( 1) C 16- H 17 41. BD*( 1) C 11- C 12 2.32 0.86 0.040 28. BD ( 1) C 16- H 18 40. BD*( 1) N 10- C 11 2.37 0.97 0.043 29. BD ( 1) C 16- H 19 43. BD*( 1) C 11- H 20 1.91 0.87 0.036 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H14N) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.00443 2. CR ( 1) C 2 2.00000 -9.99432 3. CR ( 1) C 6 2.00000 -9.99159 4. CR ( 1) N 10 2.00000 -14.00944 5. CR ( 1) C 11 2.00000 -10.00443 6. CR ( 1) C 12 2.00000 -9.99432 7. CR ( 1) C 16 2.00000 -9.99159 8. LP ( 1) N 10 1.88889 -0.03983 33(v),43(v),30(v),41(v) 50(v),96(v),31(v),42(v) 52(v),98(v),36(r),46(r) 9. LP ( 2) N 10 1.75091 0.09831 31(v),42(v),33(v),43(v) 38(r),48(r),30(v),41(v) 50(v),96(v),52(v),98(v) 10. BD ( 1) C 1- C 2 1.98352 -0.30417 40(v),37(v),87(v),73(v) 88(v),34(g),32(g),35(g) 133(v) 11. BD ( 1) C 1- C 6 1.98628 -0.29510 34(v),86(v),60(v),37(g) 38(g) 12. BD ( 1) C 1- N 10 1.97938 -0.36569 41(v),97(v),36(v),38(v) 74(v),60(v) 13. BD ( 1) C 1- H 21 1.97299 -0.24131 35(v),39(v),86(v),47(r) 14. BD ( 1) C 2- H 3 1.99093 -0.28150 31(v) 15. BD ( 1) C 2- H 4 1.99107 -0.27984 33(v),53(v) 16. BD ( 1) C 2- H 5 1.99331 -0.29045 32(v) 17. BD ( 1) C 6- H 7 1.99055 -0.28208 30(v) 18. BD ( 1) C 6- H 8 1.99290 -0.28716 32(v) 19. BD ( 1) C 6- H 9 1.99216 -0.28053 33(v) 20. BD ( 1) N 10- C 11 1.97938 -0.36569 30(v),51(v),46(v),48(v) 120(v),106(v) 21. BD ( 1) C 11- C 12 1.98352 -0.30417 32(v),47(v),87(v),119(v) 88(v),44(g),40(g),45(g) 132(v) 22. BD ( 1) C 11- C 16 1.98628 -0.29510 44(v),86(v),106(v),47(g) 48(g) 23. BD ( 1) C 11- H 20 1.97299 -0.24131 45(v),49(v),86(v),37(r) 24. BD ( 1) C 12- H 13 1.99093 -0.28150 42(v) 25. BD ( 1) C 12- H 14 1.99107 -0.27984 43(v),99(v) 26. BD ( 1) C 12- H 15 1.99331 -0.29045 40(v) 27. BD ( 1) C 16- H 17 1.99055 -0.28208 41(v) 28. BD ( 1) C 16- H 18 1.99290 -0.28716 40(v) 29. BD ( 1) C 16- H 19 1.99216 -0.28053 43(v) ------ non-Lewis ---------------------------------- 30. BD*( 1) C 1- C 2 0.02577 0.57528 31. BD*( 1) C 1- C 6 0.06349 0.55178 32. BD*( 1) C 1- N 10 0.01650 0.68450 33. BD*( 1) C 1- H 21 0.07224 0.59326 34. BD*( 1) C 2- H 3 0.00838 0.62447 35. BD*( 1) C 2- H 4 0.01470 0.61700 36. BD*( 1) C 2- H 5 0.00939 0.60291 37. BD*( 1) C 6- H 7 0.00925 0.62763 38. BD*( 1) C 6- H 8 0.01611 0.59866 39. BD*( 1) C 6- H 9 0.01280 0.61672 40. BD*( 1) N 10- C 11 0.01650 0.68450 41. BD*( 1) C 11- C 12 0.02577 0.57528 42. BD*( 1) C 11- C 16 0.06349 0.55178 43. BD*( 1) C 11- H 20 0.07224 0.59326 44. BD*( 1) C 12- H 13 0.00838 0.62447 45. BD*( 1) C 12- H 14 0.01470 0.61700 46. BD*( 1) C 12- H 15 0.00939 0.60291 47. BD*( 1) C 16- H 17 0.00925 0.62763 48. BD*( 1) C 16- H 18 0.01611 0.59866 49. BD*( 1) C 16- H 19 0.01280 0.61672 50. RY ( 1) C 1 0.00615 1.17983 51. RY ( 2) C 1 0.00386 1.26657 52. RY ( 3) C 1 0.00294 1.81654 53. RY ( 4) C 1 0.00167 1.37037 54. RY ( 5) C 1 0.00068 2.14110 55. RY ( 6) C 1 0.00024 2.37207 56. RY ( 7) C 1 0.00014 2.37288 57. RY ( 8) C 1 0.00009 2.26015 58. RY ( 9) C 1 0.00003 3.39204 59. RY (10) C 1 0.00001 2.91478 60. RY ( 1) C 2 0.00277 1.00621 61. RY ( 2) C 2 0.00158 1.03880 62. RY ( 3) C 2 0.00070 1.24044 63. RY ( 4) C 2 0.00027 1.72449 64. RY ( 5) C 2 0.00016 2.13510 65. RY ( 6) C 2 0.00002 2.49949 66. RY ( 7) C 2 0.00001 1.88286 67. RY ( 8) C 2 0.00001 2.22651 68. RY ( 9) C 2 0.00000 3.28030 69. RY (10) C 2 0.00000 2.50027 70. RY ( 1) H 3 0.00256 0.83016 71. RY ( 1) H 4 0.00354 0.84732 72. RY ( 1) H 5 0.00208 0.83266 73. RY ( 1) C 6 0.00316 1.00695 74. RY ( 2) C 6 0.00183 1.04287 75. RY ( 3) C 6 0.00094 1.19402 76. RY ( 4) C 6 0.00019 1.65823 77. RY ( 5) C 6 0.00018 2.13300 78. RY ( 6) C 6 0.00002 1.99350 79. RY ( 7) C 6 0.00001 2.06756 80. RY ( 8) C 6 0.00000 2.19890 81. RY ( 9) C 6 0.00000 4.04560 82. RY (10) C 6 0.00000 2.18078 83. RY ( 1) H 7 0.00098 0.88066 84. RY ( 1) H 8 0.00417 0.83235 85. RY ( 1) H 9 0.00382 0.84086 86. RY ( 1) N 10 0.00520 1.17213 87. RY ( 2) N 10 0.00437 1.13292 88. RY ( 3) N 10 0.00253 1.47128 89. RY ( 4) N 10 0.00018 2.13111 90. RY ( 5) N 10 0.00004 2.44350 91. RY ( 6) N 10 0.00004 2.59660 92. RY ( 7) N 10 0.00002 2.58586 93. RY ( 8) N 10 0.00001 2.75533 94. RY ( 9) N 10 0.00000 2.21552 95. RY (10) N 10 0.00000 2.91818 96. RY ( 1) C 11 0.00615 1.17983 97. RY ( 2) C 11 0.00386 1.26657 98. RY ( 3) C 11 0.00294 1.81654 99. RY ( 4) C 11 0.00167 1.37037 100. RY ( 5) C 11 0.00068 2.14110 101. RY ( 6) C 11 0.00024 2.37207 102. RY ( 7) C 11 0.00014 2.37288 103. RY ( 8) C 11 0.00009 2.26015 104. RY ( 9) C 11 0.00003 3.39204 105. RY (10) C 11 0.00001 2.91478 106. RY ( 1) C 12 0.00277 1.00621 107. RY ( 2) C 12 0.00158 1.03880 108. RY ( 3) C 12 0.00070 1.24044 109. RY ( 4) C 12 0.00027 1.72449 110. RY ( 5) C 12 0.00016 2.13510 111. RY ( 6) C 12 0.00002 2.49949 112. RY ( 7) C 12 0.00001 1.88286 113. RY ( 8) C 12 0.00001 2.22651 114. RY ( 9) C 12 0.00000 3.28030 115. RY (10) C 12 0.00000 2.50027 116. RY ( 1) H 13 0.00256 0.83016 117. RY ( 1) H 14 0.00354 0.84732 118. RY ( 1) H 15 0.00208 0.83266 119. RY ( 1) C 16 0.00316 1.00695 120. RY ( 2) C 16 0.00183 1.04287 121. RY ( 3) C 16 0.00094 1.19402 122. RY ( 4) C 16 0.00019 1.65823 123. RY ( 5) C 16 0.00018 2.13300 124. RY ( 6) C 16 0.00002 1.99350 125. RY ( 7) C 16 0.00001 2.06756 126. RY ( 8) C 16 0.00000 2.19890 127. RY ( 9) C 16 0.00000 4.04560 128. RY (10) C 16 0.00000 2.18078 129. RY ( 1) H 17 0.00098 0.88066 130. RY ( 1) H 18 0.00417 0.83235 131. RY ( 1) H 19 0.00382 0.84086 132. RY ( 1) H 20 0.00737 0.93779 133. RY ( 1) H 21 0.00737 0.93779 ------------------------------- Total Lewis 57.38593 ( 98.9413%) Valence non-Lewis 0.49729 ( 0.8574%) Rydberg non-Lewis 0.11678 ( 0.2013%) ------------------------------- Total unit 1 58.00000 (100.0000%) Charge unit 1 -1.00000 $CHOOSE LONE 10 2 END BOND S 1 2 S 1 6 S 1 10 S 1 21 S 2 3 S 2 4 S 2 5 S 6 7 S 6 8 S 6 9 S 10 11 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 : 3313059 words of 99934319 available 57 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 125 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.61407, f(w)=0.90368 converged after 49 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.61407 0.02756 0.90368 0.93065 0.93065 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 2 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 ---- --- --- --- --- 1. C 0 0 0 1 2. C 0 0 0 0 3. H 0 0 0 0 4. H 0 0 0 0 5. H 0 0 0 0 6. C 0 0 0 0 7. H 0 0 0 0 8. H 0 0 0 0 9. H 0 0 0 0 10. N 0 0 0 0 11. C 0 0 1 0 12. C 0 0 0 0 13. H 0 0 0 0 14. H 0 0 0 0 15. H 0 0 0 0 16. C 1 1 0 0 17. H 0 0 0 0 18. H 0 0 0 0 19. H 0 0 0 0 20. H 0 0 0 0 21. H 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 72.42 2 (2) 3.49 C 1- N 10, ( C 1- H 21), ( N 10), H 21 3 (2) 3.49 N 10- C 11, ( C 11- H 20), ( N 10), H 20 4 (2) 3.19 ( C 1- C 6), C 1- N 10, C 6, ( N 10) 5 (2) 3.19 N 10- C 11, ( C 11- C 16), ( N 10), C 16 6 1.20 ( C 1- C 2), C 1- N 10, C 2, ( N 10) 7 1.20 N 10- C 11, ( C 11- C 12), ( N 10), C 12 8 0.72 C 1- C 2, ( C 1- H 21), ( C 2- H 4), H 4 9 0.72 C 11- C 12, ( C 11- H 20), ( C 12- H 14), H 14 10 0.68 C 1- C 2, ( C 1- N 10), ( C 2- H 5), H 5 11 0.68 ( N 10- C 11), C 11- C 12, ( C 12- H 15), H 15 12 0.63 C 1- C 6, ( C 1- H 21), ( C 6- H 9), H 9 13 0.63 C 11- C 16, ( C 11- H 20), ( C 16- H 19), H 19 14 0.54 C 1- C 2, ( C 1- C 6), ( C 2- H 3), H 3 15 0.54 C 11- C 12, ( C 11- C 16), ( C 12- H 13), H 13 16 0.52 ( C 1- C 2), C 1- C 6, ( C 6- H 7), H 7 17 0.52 ( C 11- C 12), C 11- C 16, ( C 16- H 17), H 17 18 0.49 ( C 6- H 8), H 8- N 10, C 6, ( N 10) 19 0.49 N 10- H 18, ( C 16- H 18), ( N 10), C 16 20 0.48 ( C 6- H 8), C 6- N 10, H 8, ( N 10) 21 0.48 N 10- C 16, ( C 16- H 18), ( N 10), H 18 22 0.32 C 1- C 6, ( C 1- N 10), ( C 6- H 8), N 10 23 0.32 ( N 10- C 11), C 11- C 16, ( C 16- H 18), N 10 24 0.30 C 1- C 2, ( C 1- N 10), ( C 2- H 5), N 10 25 0.30 ( N 10- C 11), C 11- C 12, ( C 12- H 15), N 10 26 0.25 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 27 0.25 ( C 11- C 12), C 11- C 16, ( C 16- H 17), C 12 28 0.25 ( C 1- C 2), C 1- N 10, ( N 10- C 11), C 11 29 0.25 ( C 1- N 10), N 10- C 11, ( C 11- C 12), C 1 30 0.23 C 1- C 2, ( C 1- C 6), ( C 2- H 3), C 6 31 0.23 C 11- C 12, ( C 11- C 16), ( C 12- H 13), C 16 32 0.22 C 1- C 2, ( C 1- H 21), ( C 2- H 4), H 21 33 0.22 C 11- C 12, ( C 11- H 20), ( C 12- H 14), H 20 34 0.15 C 1- C 6, ( C 1- H 21), ( C 6- H 9), H 21 35 0.15 C 11- C 16, ( C 11- H 20), ( C 16- H 19), H 20 36-39 0.28 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0025 1.0040 0.0000 0.0000 0.0000 0.9797 0.0000 0.0000 0.0000 c --- 0.9447 0.0000 0.0000 0.0000 0.9097 0.0000 0.0000 0.0000 i --- 0.0593 0.0000 0.0000 0.0000 0.0700 0.0000 0.0000 0.0000 2. C t 1.0040 0.0152 0.9923 0.9906 0.9902 0.0000 0.0000 0.0000 0.0000 c 0.9447 --- 0.7787 0.7794 0.8055 0.0000 0.0000 0.0000 0.0000 i 0.0593 --- 0.2136 0.2113 0.1848 0.0000 0.0000 0.0000 0.0000 3. H t 0.0000 0.9923 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7787 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2136 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.9906 0.0000 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7794 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2113 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.9902 0.0000 0.0000 0.0068 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.8055 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1848 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. C t 0.9797 0.0000 0.0000 0.0000 0.0000 0.0391 0.9923 0.9864 0.9922 c 0.9097 0.0000 0.0000 0.0000 0.0000 --- 0.7822 0.8039 0.7876 i 0.0700 0.0000 0.0000 0.0000 0.0000 --- 0.2101 0.1825 0.2046 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9923 0.0052 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7822 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2101 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9864 0.0000 0.0055 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.8039 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.1825 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9922 0.0000 0.0000 0.0063 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7876 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2046 0.0000 0.0000 --- 10. N t 1.0651 0.0000 0.0000 0.0000 0.0000 0.0048 0.0000 0.0049 0.0000 c 0.8706 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1945 0.0000 0.0000 0.0000 0.0000 0.0048 0.0000 0.0048 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 0.9480 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1620 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 1.0651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8706 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1945 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 0.0048 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 0.0048 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 0.0049 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 0.0048 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 1.8355 1.0651 0.0000 0.0000 0.0000 0.0000 0.0048 0.0000 0.0049 c --- 0.8706 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.1945 0.0000 0.0000 0.0000 0.0000 0.0048 0.0000 0.0048 11. C t 1.0651 0.0025 1.0040 0.0000 0.0000 0.0000 0.9797 0.0000 0.0000 c 0.8706 --- 0.9447 0.0000 0.0000 0.0000 0.9097 0.0000 0.0000 i 0.1945 --- 0.0593 0.0000 0.0000 0.0000 0.0700 0.0000 0.0000 12. C t 0.0000 1.0040 0.0152 0.9923 0.9906 0.9902 0.0000 0.0000 0.0000 c 0.0000 0.9447 --- 0.7787 0.7794 0.8055 0.0000 0.0000 0.0000 i 0.0000 0.0593 --- 0.2136 0.2113 0.1848 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.9923 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7787 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2136 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.9906 0.0000 0.0072 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7794 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2113 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.9902 0.0000 0.0000 0.0068 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.8055 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1848 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. C t 0.0048 0.9797 0.0000 0.0000 0.0000 0.0000 0.0391 0.9923 0.9864 c 0.0000 0.9097 0.0000 0.0000 0.0000 0.0000 --- 0.7822 0.8039 i 0.0048 0.0700 0.0000 0.0000 0.0000 0.0000 --- 0.2101 0.1825 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9923 0.0052 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7822 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2101 --- 0.0000 18. H t 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.9864 0.0000 0.0055 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8039 0.0000 --- i 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.1825 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9922 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7876 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2046 0.0000 0.0000 20. H t 0.0000 0.9480 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1620 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 Atom 19 20 21 ---- ------ ------ ------ 1. C t 0.0000 0.0000 0.9480 c 0.0000 0.0000 0.7860 i 0.0000 0.0000 0.1620 2. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 3. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 10. N t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 11. C t 0.0000 0.9480 0.0000 c 0.0000 0.7860 0.0000 i 0.0000 0.1620 0.0000 12. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 16. C t 0.9922 0.0000 0.0000 c 0.7876 0.0000 0.0000 i 0.2046 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 19. H t 0.0063 0.0000 0.0000 c --- 0.0000 0.0000 i --- 0.0000 0.0000 20. H t 0.0000 0.0385 0.0000 c 0.0000 --- 0.0000 i 0.0000 --- 0.0000 21. H t 0.0000 0.0000 0.0385 c 0.0000 0.0000 --- i 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9968 3.5110 0.4859 2. C 3.9772 3.3082 0.6689 3. H 0.9923 0.7787 0.2136 4. H 0.9906 0.7794 0.2113 5. H 0.9902 0.8055 0.1848 6. C 3.9555 3.2834 0.6721 7. H 0.9923 0.7822 0.2101 8. H 0.9913 0.8039 0.1874 9. H 0.9922 0.7876 0.2046 10. N 2.1496 1.7412 0.4083 11. C 3.9968 3.5110 0.4859 12. C 3.9772 3.3082 0.6689 13. H 0.9923 0.7787 0.2136 14. H 0.9906 0.7794 0.2113 15. H 0.9902 0.8055 0.1848 16. C 3.9555 3.2834 0.6721 17. H 0.9923 0.7822 0.2101 18. H 0.9913 0.8039 0.1874 19. H 0.9922 0.7876 0.2046 20. H 0.9480 0.7860 0.1620 21. H 0.9480 0.7860 0.1620 $NRTSTR STR ! Wgt = 72.42% LONE 10 2 END BOND S 1 2 S 1 6 S 1 10 S 1 21 S 2 3 S 2 4 S 2 5 S 6 7 S 6 8 S 6 9 S 10 11 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 3462127 words Maximum scratch memory used by G09NBO was 99568 words Read Unf file /scratch/webmo-13362/112135/Gau-6508.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C6H14N(-1) diisopropylamide NAtoms= 21 NBasis= 133 NBsUse= 133 ICharg= -1 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= 21 LenBuf= 4000 N= 21 0 0 0 0 Recovered energy= -291.772426750 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\C6H14N1(1-)\BESSELMAN\24-Apr- 2017\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connecti vity\\C6H14N(-1) diisopropylamide\\-1,1\C\C,1,1.541729193\H,2,1.097191 963,1,109.6578398\H,2,1.099161762,1,108.8875472,3,117.0053835,0\H,2,1. 102459691,1,113.2871267,3,-122.037445,0\C,1,1.565023337,2,108.5632265, 3,174.5642311,0\H,6,1.098102562,1,110.0816885,2,178.2448795,0\H,6,1.10 6043156,1,113.6354956,2,-61.16302937,0\H,6,1.099556688,1,109.3661185,2 ,60.4505572,0\N,1,1.421499559,2,108.5294843,3,-60.8740906,0\C,10,1.421 499559,1,114.4016286,2,162.885729,0\C,11,1.541729193,10,108.5294843,1, 162.885729,0\H,12,1.097191963,11,109.6578398,10,-60.8740906,0\H,12,1.0 99161762,11,108.8875472,10,56.13129292,0\H,12,1.102459691,11,113.28712 67,10,177.0884644,0\C,11,1.565023337,12,108.5632265,13,174.5642311,0\H ,16,1.098102562,11,110.0816885,12,178.2448795,0\H,16,1.106043156,11,11 3.6354956,12,-61.16302937,0\H,16,1.099556688,11,109.3661185,12,60.4505 572,0\H,11,1.131240737,12,105.3200133,13,63.41802502,0\H,1,1.131240737 ,2,105.3200133,3,63.41802502,0\\Version=EM64L-G09RevD.01\State=1-A\HF= -291.7724268\RMSD=2.251e-09\Dipole=-0.0775449,-0.3883308,-0.28904\Quad rupole=0.0839841,0.9314217,-1.0154059,-1.7146676,2.7298028,1.4553724\P G=C02 [C2(N1),X(C6H14)]\\@ THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 1 minutes 9.8 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 24 11:43:59 2017.